Gaussian 16 GINC-HAMILTON21 APULGAR Optimization Oxydemeton-methyl CONF370 gas EM64L-G16RevC.01 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 65 65 400 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(C6H15O4PS2)] C1[X(C6H15O4PS2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 231.1655609999999 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;4;5;6;7;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0S0P0O0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0451,-.1904,-.1995;.9744,.1545,1.5765;2.0155,.4243,-.1983;2.4087,-1.0671,-.6069;3.4371,.9869,.2821;-3.7157,-.2536,1.14;1.3002,1.2257,-1.2091;-1.2773,-.5507,.0978;-.7143,.5292,.9976;-3.4265,-1.7529,-1.0593;-4.9124,-1.815,-1.3596;3.1724,-1.3004,-1.7881;3.5583,2.3682,.6017;-1.2037,-1.5317,.5705;-.7692,-.5682,-.8671;-.7154,1.5002,.5056;-1.3082,.6044,1.909;-2.8258,-1.786,-1.9708;-3.1189,-2.571,-.4048;-5.4954,-1.7301,-.444;-5.2194,-1.0175,-2.0362;-5.1621,-2.7654,-1.83;3.1471,-2.3715,-1.9729;4.2087,-.9889,-1.6535;2.7496,-.7815,-2.6494;4.5844,2.53,.9217;2.8868,2.6452,1.4171;3.3457,2.9964,-.2633; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6246017/Gau-1862514.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6246017/" chk=/home/apulgar/almacen/pesticidas/G1_new2/Oxydemeton-methyl/gaussian/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 Oxydemeton-methyl CONF370 gas 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 32 32 31 16 16 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 30.9737634 15.9949146 15.9949146 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 1 0 0 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 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 3 3 3 4 5 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 8 10 3 9 4 5 7 12 13 9 14 15 16 17 11 18 19 20 21 22 23 24 25 26 27 28 1.4993 1.8284 1.8237 2.0752 1.824 1.5956 1.6026 1.4751 1.4258 1.423 1.5143 1.0915 1.0907 1.0886 1.0904 1.5173 1.0922 1.0919 1.0888 1.0899 1.0894 1.0873 1.0904 1.0908 1.087 1.092 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 A48 6 6 8 3 2 2 2 4 4 5 3 3 1 1 1 9 9 14 2 2 2 8 8 16 1 1 1 11 11 18 10 10 10 20 20 21 4 4 4 23 23 24 5 5 5 26 26 27 1 1 1 2 3 3 3 3 3 3 4 5 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 13 13 13 13 13 13 8 10 10 9 4 5 7 5 7 7 12 13 9 14 15 14 15 15 8 16 17 16 17 17 11 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 106.1934 106.946 96.3154 99.5757 102.7767 103.5501 114.4202 100.7362 116.8653 116.413 119.8076 118.9229 108.3969 108.2302 108.0437 111.0137 111.3401 109.7079 112.7269 109.1257 104.664 111.5428 110.0788 108.4035 109.464 107.7265 107.483 111.851 111.335 108.8204 110.7764 111.6367 110.2224 108.3123 107.9665 107.7985 106.8331 111.1016 111.6336 108.9377 108.99 109.2647 106.9181 111.1985 111.386 108.84 109.3809 109.0551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 6 6 6 10 10 10 6 6 6 8 8 8 9 9 9 3 3 3 2 5 7 2 4 7 3 3 3 3 3 3 1 1 1 14 14 14 15 15 15 1 1 1 18 18 18 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 10 10 10 10 10 10 3 3 3 9 9 9 4 4 4 5 5 5 12 12 12 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 9 14 15 9 14 15 11 18 19 11 18 19 4 5 7 8 16 17 12 12 12 13 13 13 23 24 25 26 27 28 2 16 17 2 16 17 2 16 17 20 21 22 20 21 22 20 21 22 -62.381 58.1112 176.8428 -172.106 -51.6137 67.1178 66.4678 -171.7024 -54.5881 175.5571 -62.6131 54.5012 -108.3106 147.1445 19.4133 71.1934 -53.3214 -169.1798 -178.8135 -72.1039 55.0235 -80.7677 173.1372 45.7117 -168.8011 72.5009 -49.7411 178.7325 60.047 -61.8201 171.3327 -65.4883 54.8884 52.5862 175.7651 -63.8581 -69.956 53.2229 173.5997 -57.8196 62.9786 -177.2486 -177.1368 -56.3386 63.4343 60.8731 -178.3287 -58.5558 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 413 A 400 A 630 413 1262.4913783552 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 400 RedAO= T EigKep= 1.22D-05 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Berny optimization. local minimum Step number 15 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00225 0.00320 0.00333 0.00533 0.00573 0.00811 0.01262 0.01506 0.03347 0.04513 0.04686 0.04978 0.05184 0.05395 0.05628 0.05639 0.05784 0.08640 0.08917 0.09186 0.10231 0.10258 0.10640 0.10711 0.11324 0.11939 0.12179 0.12324 0.12578 0.13290 0.13892 0.14267 0.15593 0.15857 0.15936 0.15998 0.16006 0.16007 0.16047 0.16065 0.16606 0.18069 0.19488 0.20539 0.22023 0.22202 0.23162 0.23464 0.24219 0.24557 0.25255 0.26580 0.29412 0.30812 0.31831 0.34395 0.34579 0.34613 0.34642 0.34703 0.34737 0.34762 0.34796 0.34832 0.34864 0.34946 0.34994 0.35118 0.35153 0.35972 0.36170 0.39500 0.41954 0.51138 0.53557 0.65309 0.85593 -3.38451393e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.87169 3.50212 3.49579 3.98176 3.49922 3.02743 3.05268 2.80606 2.73586 2.72784 2.87152 2.06365 2.06236 2.05845 2.06296 2.88088 2.06730 2.06551 2.06332 2.06584 2.06520 2.05599 2.06262 2.06410 2.05645 2.06647 2.06285 1.85223 1.86569 1.67623 1.73004 1.79362 1.86078 1.98337 1.74879 2.04975 1.99931 2.10043 2.08512 1.89474 1.87189 1.87395 1.94216 1.94187 1.93606 1.97444 1.89407 1.81371 1.94399 1.92750 1.90486 1.91683 1.85815 1.86237 1.96309 1.94663 1.91199 1.92638 1.94662 1.91982 1.89278 1.89035 1.88649 1.84696 1.91991 1.92742 1.92292 1.91940 1.92584 1.85219 1.92182 1.92677 1.91442 1.92612 1.92145 -1.09149 1.00880 3.09057 -3.00370 -0.90341 1.17837 1.13326 -3.02014 -0.97922 3.03404 -1.11936 0.92156 -2.13955 2.31285 0.09361 1.26018 -0.90645 -2.93204 -2.99403 -1.07774 1.09851 -1.39970 3.02056 0.81005 -3.05318 1.15325 -0.97663 -3.05667 1.15584 -0.96937 3.02416 -1.11994 0.99968 0.96805 3.10714 -1.05643 -1.20057 0.93852 3.05813 -1.01595 1.08936 -3.10084 -3.08196 -0.97665 1.11634 1.04501 -3.13287 -1.03988 -0.00005 -0.00000 -0.00001 -0.00001 0.00001 0.00004 0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -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 -0.00013 0.00000 -0.00006 -0.00004 0.00003 0.00007 0.00004 -0.00001 0.00011 0.00005 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00006 -0.00000 0.00002 0.00005 0.00003 -0.00005 -0.00001 -0.00004 -0.00024 -0.00012 0.00006 -0.00007 0.00002 0.00002 -0.00002 -0.00002 -0.00004 -0.00002 -0.00001 -0.00002 0.00007 0.00002 0.00001 0.00003 0.00004 -0.00002 -0.00001 -0.00004 0.00003 0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00036 -0.00034 -0.00038 -0.00033 -0.00031 -0.00035 -0.00005 -0.00005 -0.00007 -0.00009 -0.00009 -0.00011 -0.00005 -0.00002 -0.00003 -0.00016 -0.00009 -0.00010 -0.00014 -0.00010 -0.00019 0.00003 0.00002 0.00008 -0.00000 0.00001 -0.00001 -0.00028 -0.00026 -0.00026 0.00013 0.00006 0.00012 0.00017 0.00010 0.00016 0.00019 0.00011 0.00017 0.00006 0.00007 0.00007 0.00003 0.00004 0.00004 0.00011 0.00012 0.00012 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00004 0.00006 0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00000 0.00001 0.00000 0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00006 0.00006 0.00004 -0.00002 -0.00005 0.00001 -0.00001 0.00005 0.00002 -0.00002 0.00007 0.00007 0.00002 0.00000 0.00002 -0.00003 -0.00000 -0.00001 0.00004 0.00004 -0.00004 0.00001 -0.00003 -0.00003 0.00003 -0.00000 0.00002 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00009 0.00006 0.00007 -0.00001 -0.00003 -0.00003 -0.00010 -0.00011 -0.00010 -0.00001 -0.00002 -0.00001 -0.00031 -0.00035 -0.00033 0.00031 0.00025 0.00028 0.00014 0.00015 0.00018 0.00007 0.00010 0.00005 -0.00014 -0.00015 -0.00014 -0.00009 -0.00010 -0.00010 0.00002 0.00011 0.00006 0.00002 0.00011 0.00006 0.00006 0.00014 0.00009 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00002 0.00003 -0.00013 -0.00002 -0.00006 -0.00006 0.00003 0.00011 0.00009 0.00000 0.00009 0.00003 0.00003 0.00001 0.00001 0.00001 0.00000 0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00004 0.00006 -0.00002 -0.00002 -0.00003 0.00006 0.00002 -0.00000 0.00001 -0.00005 -0.00016 -0.00005 0.00008 -0.00007 0.00004 -0.00001 -0.00003 -0.00002 -0.00000 0.00002 -0.00004 -0.00001 0.00004 -0.00000 0.00003 0.00003 0.00006 -0.00004 -0.00003 -0.00004 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00003 -0.00002 -0.00004 0.00002 0.00002 0.00004 -0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00001 -0.00027 -0.00027 -0.00031 -0.00034 -0.00034 -0.00038 -0.00016 -0.00017 -0.00017 -0.00010 -0.00011 -0.00012 -0.00036 -0.00037 -0.00036 0.00015 0.00016 0.00018 0.00000 0.00006 -0.00001 0.00010 0.00012 0.00014 -0.00014 -0.00014 -0.00016 -0.00037 -0.00035 -0.00037 0.00015 0.00017 0.00018 0.00019 0.00020 0.00022 0.00024 0.00025 0.00027 0.00007 0.00007 0.00007 0.00004 0.00004 0.00004 0.00014 0.00014 0.00015 2.87157 3.50210 3.49573 3.98170 3.49925 3.02754 3.05278 2.80607 2.73595 2.72788 2.87155 2.06367 2.06236 2.05846 2.06296 2.88091 2.06731 2.06553 2.06333 2.06585 2.06521 2.05600 2.06262 2.06410 2.05646 2.06648 2.06285 1.85227 1.86574 1.67621 1.73003 1.79358 1.86084 1.98340 1.74879 2.04976 1.99925 2.10027 2.08507 1.89482 1.87182 1.87399 1.94215 1.94185 1.93604 1.97444 1.89409 1.81367 1.94398 1.92754 1.90485 1.91686 1.85818 1.86243 1.96305 1.94660 1.91195 1.92638 1.94661 1.91982 1.89277 1.89034 1.88650 1.84693 1.91989 1.92739 1.92294 1.91942 1.92588 1.85218 1.92184 1.92675 1.91440 1.92614 1.92147 -1.09176 1.00853 3.09026 -3.00403 -0.90375 1.17799 1.13311 -3.02031 -0.97939 3.03394 -1.11947 0.92144 -2.13992 2.31248 0.09325 1.26033 -0.90629 -2.93186 -2.99402 -1.07768 1.09850 -1.39960 3.02068 0.81018 -3.05332 1.15310 -0.97679 -3.05704 1.15549 -0.96974 3.02431 -1.11977 0.99986 0.96824 3.10735 -1.05621 -1.20033 0.93877 3.05840 -1.01588 1.08942 -3.10077 -3.08192 -0.97661 1.11638 1.04515 -3.13273 -1.03973 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000008 0.001498 0.000426 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.607985e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 3 3 3 4 5 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 8 10 3 9 4 5 7 12 13 9 14 15 16 17 11 18 19 20 21 22 23 24 25 26 27 28 1.5196 1.8532 1.8499 2.1071 1.8517 1.602 1.6154 1.4849 1.4478 1.4435 1.5195 1.092 1.0914 1.0893 1.0917 1.5245 1.094 1.093 1.0919 1.0932 1.0929 1.088 1.0915 1.0923 1.0882 1.0935 1.0916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A47 A48 6 6 8 3 2 2 2 4 4 5 3 3 1 1 1 9 9 14 2 2 2 8 8 16 1 1 1 11 11 18 10 10 10 20 20 21 4 4 4 23 23 24 5 5 5 26 26 27 1 1 1 2 3 3 3 3 3 3 4 5 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 13 13 13 13 13 13 8 10 10 9 4 5 7 5 7 7 12 13 9 14 15 14 15 15 8 16 17 16 17 17 11 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 106.125 106.8959 96.0406 99.1242 102.7666 106.6151 113.6389 100.1985 117.4418 114.5517 120.3459 119.4684 108.5605 107.2516 107.3695 111.2773 111.2611 110.9282 113.1272 108.5222 103.9179 111.3824 110.4378 109.1404 109.8263 106.4644 106.7061 112.4767 111.5337 109.5491 110.3732 111.5329 109.9974 108.4482 108.3088 108.088 105.8231 110.0029 110.4331 110.175 109.9736 110.3424 106.1227 110.1123 110.3958 109.6882 110.3588 110.0912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 6 6 6 10 10 10 6 6 6 8 8 8 9 9 9 3 3 3 2 5 7 2 4 7 3 3 3 3 3 3 1 1 1 14 14 14 15 15 15 1 1 1 18 18 18 19 19 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 8 8 8 8 8 8 10 10 10 10 10 10 3 3 3 9 9 9 4 4 4 5 5 5 12 12 12 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 9 14 15 9 14 15 11 18 19 11 18 19 4 5 7 8 16 17 12 12 12 13 13 13 23 24 25 26 27 28 2 16 17 2 16 17 2 16 17 20 21 22 20 21 22 20 21 -62.5376 57.8 177.0769 -172.0991 -51.7615 67.5153 64.9311 -173.0413 -56.1051 173.8377 -64.1347 52.8015 -122.5873 132.5165 5.3635 72.203 -51.9358 -167.9935 -171.545 -61.7499 62.9397 -80.1967 173.0655 46.4122 -174.9341 66.0762 -55.9568 -175.134 66.2249 -55.5407 173.2715 -64.1678 57.2774 55.4653 178.0261 -60.5287 -68.7878 53.773 175.2182 -58.2097 62.4156 -177.6651 -176.5831 -55.9578 63.9615 59.8747 -179.5001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0272662285 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.1655609999999 AuxInfo=1/0/N:8;9;10;11;12;13;4;5;6;7;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0S0P0O0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0451,-.1904,-.1995;.9744,.1545,1.5765;2.0155,.4243,-.1983;2.4087,-1.0671,-.6069;3.4371,.9869,.2821;-3.7157,-.2537,1.14;1.3002,1.2257,-1.2091;-1.2774,-.5507,.0978;-.7143,.5292,.9976;-3.4265,-1.7528,-1.0593;-4.9124,-1.815,-1.3596;3.1724,-1.3004,-1.7881;3.5583,2.3682,.6017;-1.2037,-1.5318,.5705;-.7692,-.5682,-.8671;-.7154,1.5002,.5056;-1.3082,.6044,1.9091;-2.8258,-1.786,-1.9708;-3.1189,-2.571,-.4048;-5.4954,-1.7301,-.444;-5.2194,-1.0175,-2.0362;-5.1621,-2.7654,-1.8301;3.1471,-2.3715,-1.9729;4.2087,-.9889,-1.6535;2.7496,-.7815,-2.6494;4.5844,2.53,.9217;2.8868,2.6452,1.4171;3.3457,2.9964,-.2633; 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1.0839652 0.2307633 0.2123962 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= 411 411 411 411 411 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 400 RedAO= T EigKep= 1.21D-05 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 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= 412 411 411 411 412 MxSgAt= 28 MxSgA2= 28. 1 1.04159614e+00 1.37806394e+00 1.35859111e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 15 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003816927 0.006818831 -0.014297358 0.001337907 -0.001561997 0.011603444 -0.001058286 -0.004027436 0.005709132 -0.002604963 -0.003087558 0.002608208 0.005017262 -0.005172418 -0.003275855 -0.008120025 -0.000424183 0.015855770 -0.003249541 0.005353287 -0.008037599 0.004948683 -0.002562221 -0.000641981 -0.004755731 0.003163013 0.000185620 -0.000176971 -0.006189193 -0.003102854 -0.003441240 -0.001253129 -0.001090037 0.006921853 -0.004418699 -0.010609770 0.003713831 0.013055487 0.003360745 -0.001049249 -0.000715821 0.000666543 -0.000127851 0.000539043 -0.001404189 0.000653896 0.000763652 -0.001013939 -0.000196322 -0.000498865 0.001337259 0.001325593 0.001304107 -0.000971206 0.000418867 -0.000222690 0.001592096 -0.000800877 0.000265100 0.002037621 -0.000471229 0.001881287 -0.001286140 -0.000342049 -0.002091939 -0.001016706 -0.000615794 -0.001437416 0.000745688 0.001343879 0.001246254 0.001929581 -0.001944835 0.001474580 -0.000279656 0.001581826 -0.000844429 0.000276406 -0.001383791 -0.000959451 0.001296168 -0.000741770 -0.000397194 -0.002176992 0.015855770 0.004260031 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1676.59048023875 -1676.59048090039 -0.000000661644 -1676.59048089861 0.000000001787 -1676.59048090916 -0.000000010550 -1676.59048090945 -0.000000000287 -1676.59048090960 -0.000000000157 -1676.59048090962 -0.000000000022 -1676.59048090961 0.000000000016 -1676.59048091 8 1.672869422420e+03 -6.464152049366e+03 1.866137361075e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246377035 LenY= 4246206025 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) PT50239.300S 2024-05-16T20:43:06.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S S P O O O O C C C C C C H H H H H H H H H H H H H H H 0.811557 0.154152 0.029422 -0.156254 -0.207002 -0.464042 -0.281982 -0.528314 -0.581384 -0.447584 -0.570572 -0.306371 -0.237894 0.216676 0.219358 0.245653 0.227800 0.180323 0.201822 0.181873 0.154708 0.149475 0.159431 0.168564 0.172513 0.161399 0.169558 0.177113 -0.00000 -88.94756 -88.86975 -77.19474 -19.16988 -19.16975 -19.10130 -19.08123 -10.24323 -10.24188 -10.22397 -10.20977 -10.20916 -10.17738 -8.02498 -7.95639 -6.67716 -5.98756 -5.98638 -5.98086 -5.92000 -5.91653 -5.91034 -4.83951 -4.83871 -4.83757 -1.10042 -1.05265 -1.00997 -0.98736 -0.83332 -0.80253 -0.76308 -0.73639 -0.71824 -0.68185 -0.62832 -0.59643 -0.58330 -0.53561 -0.51286 -0.49505 -0.49211 -0.48007 -0.47569 -0.47464 -0.46200 -0.45038 -0.44126 -0.42547 -0.41514 -0.39808 -0.39138 -0.38351 -0.37841 -0.37485 -0.37009 -0.35845 -0.35627 -0.34443 -0.32947 -0.31322 -0.30557 -0.27702 -0.26457 -0.23415 -0.02088 -0.00655 -0.00333 0.00020 0.00643 0.01707 0.01963 0.02361 0.03016 0.03210 0.03748 0.04066 0.04526 0.04917 0.05449 0.05649 0.05781 0.06401 0.06896 0.07110 0.07532 0.07875 0.08454 0.08544 0.09734 0.10177 0.10379 0.10967 0.11415 0.11874 0.12212 0.12416 0.12746 0.13202 0.13899 0.14560 0.14781 0.14948 0.15531 0.16119 0.16495 0.16643 0.17105 0.17740 0.17998 0.18188 0.18402 0.18887 0.19220 0.19609 0.21011 0.21167 0.21226 0.22170 0.22707 0.23535 0.24243 0.24705 0.25354 0.26224 0.26381 0.26717 0.27444 0.28320 0.28637 0.29043 0.29346 0.29714 0.30573 0.30952 0.31919 0.32126 0.33289 0.33371 0.33809 0.34541 0.34704 0.35454 0.35727 0.36211 0.36986 0.37477 0.38304 0.38819 0.39740 0.40491 0.41485 0.42029 0.43544 0.44252 0.44936 0.46040 0.46692 0.47534 0.48546 0.48934 0.49635 0.51759 0.52882 0.53197 0.54202 0.55819 0.56925 0.58362 0.60880 0.61144 0.61589 0.62930 0.63646 0.64170 0.65580 0.65878 0.66389 0.66814 0.68187 0.68320 0.69619 0.70264 0.70892 0.71424 0.72007 0.73842 0.74490 0.76708 0.77045 0.78638 0.79287 0.80305 0.83460 0.83787 0.85059 0.85397 0.88461 0.91172 0.92628 0.93164 0.95179 0.96460 0.97661 0.98255 1.00568 1.02012 1.02790 1.03134 1.04181 1.04981 1.06398 1.06943 1.07850 1.08402 1.11581 1.13647 1.14573 1.16695 1.16969 1.19143 1.19674 1.20344 1.21180 1.21655 1.23353 1.24731 1.24817 1.26414 1.28723 1.35046 1.37412 1.39314 1.42757 1.43602 1.45127 1.48557 1.51190 1.52066 1.52594 1.54027 1.54556 1.55001 1.55438 1.55796 1.56094 1.57127 1.57519 1.58098 1.59773 1.60627 1.62396 1.63036 1.64306 1.65398 1.66155 1.66824 1.67285 1.68387 1.69283 1.70107 1.70583 1.71437 1.73590 1.74526 1.75785 1.76449 1.78233 1.82258 1.83573 1.85508 1.86120 1.88086 1.93014 1.95578 1.95985 1.98156 1.99060 2.00731 2.01344 2.02677 2.04627 2.07867 2.08985 2.10627 2.11526 2.14267 2.15629 2.16374 2.17429 2.20847 2.22657 2.27626 2.32902 2.34324 2.40855 2.41738 2.44355 2.45599 2.47074 2.47374 2.47995 2.48514 2.49573 2.50903 2.52581 2.53818 2.53925 2.55044 2.55679 2.57260 2.58105 2.60174 2.60664 2.61804 2.62896 2.66777 2.68002 2.68833 2.76074 2.76462 2.77323 2.80751 2.81505 2.84885 2.86624 2.87060 2.87862 2.89322 2.90239 2.94761 2.95317 2.96133 2.96433 2.97390 2.97850 3.01803 3.07001 3.07982 3.09723 3.10221 3.10905 3.13455 3.17493 3.23736 3.25285 3.33361 3.40370 3.51383 3.58665 3.73623 3.73902 3.76258 3.76953 3.77384 3.78924 3.79004 3.79547 3.80813 3.97282 4.01219 4.08144 4.14367 4.97796 4.99891 5.03305 5.04012 5.06578 5.10926 5.12669 5.14206 5.16815 5.25901 5.44807 5.47316 7.25344 7.92751 8.03181 13.93721 13.97039 14.07176 17.34103 17.38089 17.40726 17.42195 17.45676 17.46821 23.82487 23.82948 23.84796 23.88354 23.88931 23.94597 49.87107 49.87948 49.91273 49.92274 163.35672 189.11317 189.17967 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S S P O O O O C C C C C C H H H H H H H H H H H H H H H 0.768743 0.194168 0.028559 -0.156871 -0.239569 -0.466845 -0.300681 -0.585197 -0.478387 -0.434862 -0.571416 -0.310808 -0.235634 0.211378 0.222006 0.233572 0.225160 0.182409 0.198888 0.182632 0.154541 0.150001 0.163646 0.176045 0.173566 0.163278 0.169096 0.182583 -0.00000 1.23586646e+00 1.21434692e+00 3.73696882e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1413 3.0866 0.9498 4.5052 -95.8471 -95.7282 -106.7156 -13.3139 0.5442 -4.8122 3.5832 3.7021 -7.2853 -13.3139 0.5442 -4.8122 87.5116 23.8479 0.4832 47.1672 67.5414 34.8182 4.6198 -3.4531 5.8418 -6.0679 -5200.5305 -951.4869 -487.1978 -210.8001 11.9453 37.4698 -18.7991 13.1430 -11.6804 -1006.8797 -969.2262 -240.1493 -65.6709 2.6457 -8.7080 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1676.5904809 2.169E-9 1.248E-5 -0.2019266,4.0847315,-3.8828049,6.2683375,6.3598316,6.1082746 C01 [X(C6H15O4P1S2)] 1.3336592 -0.2458706 -1.1412951 -0.000020557 -0.000022016 0.000045565 0.000006739 -0.000003172 -0.000001728 -0.000045958 0.000010139 0.000019587 0.000004583 -0.000039684 0.000009767 0.000030047 0.000018413 -0.000008695 0.000019013 0.000008858 -0.000043556 -0.000000493 0.000004420 -0.000009138 -0.000014951 0.000008471 -0.000011259 0.000008231 0.000002673 0.000001359 0.000011511 0.000017664 0.000009294 -0.000007123 -0.000004643 -0.000004384 0.000013220 0.000004104 -0.000017299 -0.000000993 0.000004696 0.000004983 -0.000002606 -0.000003156 0.000002344 0.000005877 -0.000001884 -0.000000555 -0.000003305 0.000004388 -0.000001921 0.000002292 -0.000000168 0.000002851 0.000000713 -0.000002870 -0.000003900 0.000000233 -0.000006580 -0.000000661 -0.000001478 -0.000000177 0.000003297 -0.000000234 0.000002259 -0.000002073 0.000000071 -0.000004442 -0.000000260 -0.000000682 -0.000003093 0.000003212 0.000000993 0.000002471 0.000003577 -0.000004115 0.000000573 -0.000000092 0.000002603 0.000000516 0.000002098 -0.000002952 0.000002093 0.000002613 -0.000000679 0.000000147 -0.000005026 231.1655609999999 AuxInfo=1/0/N:8;9;10;11;12;13;4;5;6;7;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0S0P0O0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0703,-.1349,-.1282;1.0588,-.1727,1.582;2.0637,.2263,-.2264;2.7118,-1.1925,-.5919;3.3942,1.0579,.1582;-3.7391,-.2408,1.2322;1.2076,.8724,-1.2533;-1.3071,-.6466,.1238;-.6521,.3315,1.0846;-3.5718,-1.6323,-1.0918;-5.0746,-1.6038,-1.3467;3.6501,-1.3074,-1.6884;3.2958,2.4744,.4184;-1.319,-1.6582,.535;-.8198,-.6285,-.8526;-.6081,1.3344,.6617;-1.2008,.3645,2.0278;-2.9901,-1.6141,-2.0181;-3.2825,-2.5012,-.4952;-5.6197,-1.562,-.4016;-5.3628,-.7394,-1.9508;-5.3804,-2.5074,-1.8798;3.8656,-2.3695,-1.7844;4.5639,-.7573,-1.457;3.2046,-.9321,-2.6124;4.315,2.826,.5658;2.7106,2.6503,1.3253;2.8364,2.9859,-.4295; Gaussian 16 GINC-HAMILTON21 APULGAR Optimization Oxydemeton-methyl CONF370 gas EM64L-G16RevC.01 78 C1[X(C6H15O4PS2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.1655609999999 AuxInfo=1/0/N:8;9;10;11;12;13;4;5;6;7;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0S0P0O0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0703,-.1349,-.1282;1.0588,-.1727,1.582;2.0637,.2263,-.2264;2.7118,-1.1925,-.5919;3.3942,1.0579,.1582;-3.7391,-.2408,1.2322;1.2076,.8724,-1.2533;-1.3071,-.6466,.1238;-.6521,.3315,1.0846;-3.5718,-1.6323,-1.0918;-5.0746,-1.6038,-1.3467;3.6501,-1.3074,-1.6884;3.2958,2.4744,.4184;-1.319,-1.6582,.535;-.8198,-.6285,-.8526;-.6081,1.3344,.6617;-1.2008,.3645,2.0278;-2.9901,-1.6141,-2.0181;-3.2825,-2.5012,-.4952;-5.6197,-1.562,-.4016;-5.3628,-.7394,-1.9508;-5.3804,-2.5074,-1.8798;3.8656,-2.3695,-1.7844;4.5639,-.7573,-1.457;3.2046,-.9321,-2.6124;4.315,2.826,.5658;2.7106,2.6503,1.3253;2.8364,2.9859,-.4295; Optimization Oxydemeton-methyl CONF370 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 32 31 16 16 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 30.9737634 15.9949146 15.9949146 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 1 0 0 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 12.9400000 5.6000000 5.6000000 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_new2/Oxydemeton-methyl/gaussian/gas/CONF370/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 3 3 3 4 5 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 8 10 3 9 4 5 7 12 13 9 14 15 16 17 11 18 19 20 21 22 23 24 25 26 27 28 1.5196 1.8532 1.8499 2.1071 1.8517 1.602 1.6154 1.4849 1.4478 1.4435 1.5195 1.092 1.0914 1.0893 1.0917 1.5245 1.094 1.093 1.0919 1.0932 1.0929 1.088 1.0915 1.0923 1.0882 1.0935 1.0916 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A47 A48 6 6 8 3 2 2 2 4 4 5 3 3 1 1 1 9 9 14 2 2 2 8 8 16 1 1 1 11 11 18 10 10 10 20 20 21 4 4 4 23 23 24 5 5 5 26 26 27 1 1 1 2 3 3 3 3 3 3 4 5 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 13 13 13 13 13 13 8 10 10 9 4 5 7 5 7 7 12 13 9 14 15 14 15 15 8 16 17 16 17 17 11 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 106.125 106.8959 96.0406 99.1242 102.7666 106.6151 113.6389 100.1985 117.4418 114.5517 120.3459 119.4684 108.5605 107.2516 107.3695 111.2773 111.2611 110.9282 113.1272 108.5222 103.9179 111.3824 110.4378 109.1404 109.8263 106.4644 106.7061 112.4767 111.5337 109.5491 110.3732 111.5329 109.9974 108.4482 108.3088 108.088 105.8231 110.0029 110.4331 110.175 109.9736 110.3424 106.1227 110.1123 110.3958 109.6882 110.3588 110.0912 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 6 6 6 10 10 10 6 6 6 8 8 8 9 9 9 3 3 3 2 5 7 2 4 7 3 3 3 3 3 3 1 1 1 14 14 14 15 15 15 1 1 1 18 18 18 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 10 10 10 10 10 10 3 3 3 9 9 9 4 4 4 5 5 5 12 12 12 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 9 14 15 9 14 15 11 18 19 11 18 19 4 5 7 8 16 17 12 12 12 13 13 13 23 24 25 26 27 28 2 16 17 2 16 17 2 16 17 20 21 22 20 21 22 20 21 22 -62.5376 57.8 177.0769 -172.0991 -51.7615 67.5153 64.9311 -173.0413 -56.1051 173.8377 -64.1347 52.8015 -122.5873 132.5165 5.3635 72.203 -51.9358 -167.9935 -171.545 -61.7499 62.9397 -80.1967 173.0655 46.4122 -174.9341 66.0762 -55.9568 -175.134 66.2249 -55.5407 173.2715 -64.1678 57.2774 55.4653 178.0261 -60.5287 -68.7878 53.773 175.2182 -58.2097 62.4156 -177.6651 -176.5831 -55.9578 63.9615 59.8747 -179.5001 -59.5808 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00136 0.00149 0.00195 0.00214 0.00252 0.00315 0.00371 0.00451 0.00774 0.01068 0.03356 0.03437 0.03860 0.03950 0.04250 0.04478 0.04630 0.05200 0.06774 0.07083 0.08394 0.08516 0.08530 0.08591 0.08609 0.09061 0.09141 0.11157 0.11377 0.11492 0.11751 0.12178 0.12519 0.12664 0.12891 0.13567 0.13824 0.14344 0.14480 0.14581 0.14747 0.15059 0.16146 0.16606 0.16978 0.17775 0.18358 0.18578 0.18608 0.18642 0.18924 0.20556 0.21293 0.28574 0.29866 0.30814 0.32658 0.32675 0.33096 0.33316 0.33327 0.33497 0.33530 0.33618 0.33670 0.33798 0.34014 0.34090 0.34208 0.34468 0.34600 0.34833 0.35568 0.37206 0.38083 0.40306 0.43626 0.60544 Angle between quadratic step and forces= 79.27 degrees. 1 2 0.00136240 0.00000071 0.00000046 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.87169 3.50212 3.49579 3.98176 3.49922 3.02743 3.05268 2.80606 2.73586 2.72784 2.87152 2.06365 2.06236 2.05845 2.06296 2.88088 2.06730 2.06551 2.06332 2.06584 2.06520 2.05599 2.06262 2.06410 2.05645 2.06647 2.06285 1.85223 1.86569 1.67623 1.73004 1.79362 1.86078 1.98337 1.74879 2.04975 1.99931 2.10043 2.08512 1.89474 1.87189 1.87395 1.94216 1.94187 1.93606 1.97444 1.89407 1.81371 1.94399 1.92750 1.90486 1.91683 1.85815 1.86237 1.96309 1.94663 1.91199 1.92638 1.94662 1.91982 1.89278 1.89035 1.88649 1.84696 1.91991 1.92742 1.92292 1.91940 1.92584 1.85219 1.92182 1.92677 1.91442 1.92612 1.92145 -1.09149 1.00880 3.09057 -3.00370 -0.90341 1.17837 1.13326 -3.02014 -0.97922 3.03404 -1.11936 0.92156 -2.13955 2.31285 0.09361 1.26018 -0.90645 -2.93204 -2.99403 -1.07774 1.09851 -1.39970 3.02056 0.81005 -3.05318 1.15325 -0.97663 -3.05667 1.15584 -0.96937 3.02416 -1.11994 0.99968 0.96805 3.10714 -1.05643 -1.20057 0.93852 3.05813 -1.01595 1.08936 -3.10084 -3.08196 -0.97665 1.11634 1.04501 -3.13287 -1.03988 -0.00005 -0.00000 -0.00001 -0.00001 0.00001 0.00004 0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00006 -0.00006 -0.00004 0.00005 0.00011 0.00014 0.00001 0.00009 -0.00000 0.00004 0.00002 0.00000 0.00001 0.00000 0.00005 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00006 0.00008 -0.00003 0.00002 -0.00011 0.00015 0.00004 -0.00005 0.00007 -0.00010 -0.00014 -0.00003 0.00007 -0.00006 0.00005 -0.00002 -0.00004 0.00001 0.00003 0.00005 -0.00006 -0.00001 0.00003 -0.00003 0.00003 -0.00001 0.00009 -0.00004 -0.00004 -0.00004 -0.00000 -0.00001 -0.00002 -0.00000 0.00001 0.00002 -0.00004 -0.00001 -0.00005 0.00003 0.00003 0.00004 -0.00001 0.00005 -0.00002 -0.00004 0.00002 0.00001 -0.00032 -0.00034 -0.00034 -0.00041 -0.00043 -0.00043 -0.00020 -0.00023 -0.00023 -0.00013 -0.00016 -0.00016 -0.00133 -0.00128 -0.00130 0.00019 0.00015 0.00020 -0.00016 -0.00005 -0.00017 0.00055 0.00065 0.00065 -0.00041 -0.00041 -0.00042 -0.00137 -0.00134 -0.00137 0.00025 0.00033 0.00029 0.00029 0.00037 0.00033 0.00033 0.00041 0.00038 0.00006 0.00006 0.00007 0.00007 0.00007 0.00008 0.00017 0.00017 0.00018 -0.00012 -0.00006 -0.00006 -0.00004 0.00005 0.00011 0.00014 0.00001 0.00009 -0.00000 0.00004 0.00002 0.00000 0.00001 0.00000 0.00005 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00006 0.00008 -0.00003 0.00002 -0.00011 0.00015 0.00004 -0.00005 0.00007 -0.00010 -0.00014 -0.00003 0.00007 -0.00006 0.00005 -0.00002 -0.00004 0.00001 0.00003 0.00005 -0.00006 -0.00001 0.00003 -0.00003 0.00003 -0.00001 0.00009 -0.00004 -0.00004 -0.00004 -0.00000 -0.00001 -0.00002 -0.00000 0.00001 0.00002 -0.00004 -0.00001 -0.00005 0.00003 0.00003 0.00004 -0.00001 0.00005 -0.00002 -0.00004 0.00002 0.00001 -0.00032 -0.00034 -0.00034 -0.00041 -0.00043 -0.00043 -0.00020 -0.00023 -0.00023 -0.00013 -0.00016 -0.00016 -0.00133 -0.00128 -0.00130 0.00019 0.00015 0.00020 -0.00016 -0.00005 -0.00017 0.00055 0.00065 0.00065 -0.00041 -0.00041 -0.00042 -0.00137 -0.00134 -0.00137 0.00025 0.00033 0.00029 0.00029 0.00037 0.00033 0.00033 0.00041 0.00038 0.00006 0.00006 0.00007 0.00007 0.00007 0.00008 0.00017 0.00017 0.00018 2.87157 3.50206 3.49573 3.98172 3.49926 3.02754 3.05282 2.80608 2.73595 2.72784 2.87156 2.06367 2.06236 2.05847 2.06296 2.88092 2.06731 2.06553 2.06334 2.06585 2.06521 2.05600 2.06263 2.06410 2.05646 2.06649 2.06286 1.85229 1.86577 1.67620 1.73006 1.79350 1.86093 1.98341 1.74875 2.04981 1.99921 2.10029 2.08509 1.89481 1.87184 1.87400 1.94213 1.94183 1.93607 1.97447 1.89412 1.81364 1.94398 1.92753 1.90482 1.91687 1.85815 1.86246 1.96305 1.94659 1.91196 1.92637 1.94661 1.91980 1.89278 1.89035 1.88651 1.84692 1.91990 1.92737 1.92294 1.91943 1.92588 1.85218 1.92187 1.92675 1.91438 1.92614 1.92146 -1.09181 1.00846 3.09023 -3.00411 -0.90384 1.17794 1.13306 -3.02037 -0.97945 3.03391 -1.11952 0.92140 -2.14088 2.31157 0.09231 1.26037 -0.90630 -2.93184 -2.99419 -1.07779 1.09834 -1.39914 3.02121 0.81070 -3.05359 1.15284 -0.97705 -3.05803 1.15450 -0.97074 3.02441 -1.11961 0.99997 0.96834 3.10751 -1.05609 -1.20024 0.93893 3.05851 -1.01589 1.08941 -3.10077 -3.08188 -0.97658 1.11641 1.04519 -3.13270 -1.03970 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000008 0.005523 0.001362 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.997708e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 413 A 400 A 400 630 413 65 65 1248.5820473882 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0272624266 0.000000 4.469420 0.000000 5.147684 2.107054 0.000000 5.896296 2.915153 1.602048 0.000000 6.579855 2.999296 1.615410 2.468309 0.000000 1.519635 4.811057 6.001541 6.771024 7.329619 0.000000 4.536661 3.025510 1.484905 2.638960 2.609196 5.646856 0.000000 1.853240 2.819249 3.499563 4.118401 5.000822 2.703354 3.244627 0.000000 2.745224 1.851706 3.017599 4.055768 4.214077 3.143017 3.036007 1.519544 0.000000 1.849893 5.542714 5.996865 6.318764 7.571278 2.713932 5.398367 2.752843 4.137377 0.000000 2.767527 6.945710 7.453815 7.833654 9.003808 3.208141 6.753213 4.156013 5.405058 1.524494 0.000000 6.998052 4.324116 2.646912 1.447757 3.011665 8.016697 3.302528 5.319191 5.374464 7.253751 8.736353 0.000000 6.901799 3.655871 2.643401 3.848065 1.443513 7.584459 3.117942 5.569019 4.541131 8.143056 9.476812 4.343495 0.000000 2.414008 2.992781 3.946440 4.211210 5.452848 2.889955 3.998298 1.092038 2.169307 2.778893 4.200940 5.455161 6.195853 0.000000 2.415188 3.108735 3.072095 3.585858 4.650116 3.608175 2.554210 1.091352 2.168585 2.939054 4.392941 4.597770 5.308672 1.798613 0.000000 2.974112 2.428348 3.025820 4.356452 4.043316 3.550987 2.679155 2.168528 1.089287 4.545275 5.711021 5.534867 4.074248 3.078514 2.488221 0.000000 2.897109 2.364954 3.969632 4.959382 5.008985 2.728061 4.101763 2.158533 1.091672 4.397861 5.501626 6.335360 5.221210 2.516743 3.070557 1.777104 0.000000 2.401247 5.606350 5.669020 5.892614 7.254930 3.607160 4.938412 2.890674 4.344904 1.093966 2.189984 6.655381 7.884418 3.051681 2.653210 4.642055 4.846234 0.000000 2.404013 5.346338 6.007808 6.136232 7.594214 2.881381 5.667209 2.779384 4.176041 1.093020 2.177614 7.135066 8.298514 2.372191 3.114383 4.816949 4.348804 1.786524 0.000000 2.934377 7.103972 7.890731 8.341835 9.403553 2.819868 7.298210 4.439889 5.520044 2.162224 1.091864 9.362118 9.820936 4.402516 4.910540 5.885197 5.398176 3.087199 2.520617 0.000000 2.990365 7.351016 7.684948 8.200610 9.184856 3.607832 6.801022 4.556417 5.705302 2.177739 1.093198 9.034511 9.534779 4.834779 4.675074 5.807953 5.862588 2.529668 3.090334 1.772762 0.000000 3.746119 7.674502 8.100759 8.298893 9.688054 4.185261 7.430882 4.906022 6.261327 2.158223 1.092858 9.111890 10.265334 4.800774 5.038287 6.632791 6.402118 2.555594 2.513637 1.770932 1.769542 0.000000 7.472819 4.902716 3.523087 2.034377 3.967747 8.453532 4.225759 5.776284 5.994710 7.505839 8.983534 1.087984 5.351637 5.724140 5.084507 6.302112 6.904790 6.901084 7.264562 9.619479 9.372660 9.247513 0.000000 7.774013 4.675865 2.955148 2.090081 2.696703 8.742951 3.736651 6.081115 5.903648 8.190815 9.676243 1.091493 3.945744 6.276104 5.419135 5.967813 6.828981 7.623122 8.095240 10.269766 9.938987 10.106056 1.787232 0.000000 6.795672 4.772228 2.887252 2.095998 3.416459 7.967031 3.015181 5.284228 5.489904 6.980103 8.402228 1.092275 4.560486 5.558479 4.402833 5.513063 6.528428 6.260345 7.001898 9.118790 8.595004 8.759040 1.785678 1.792574 0.000000 7.987029 4.541876 3.529105 4.478745 2.034801 8.643988 4.096584 6.622917 5.582534 9.210134 10.556780 4.754875 1.088227 7.200855 6.349243 5.145086 6.214584 8.930598 9.339598 10.903655 10.616271 11.332647 5.720045 4.122346 5.045533 0.000000 6.579490 3.280888 2.949945 4.294507 2.089289 7.068660 3.474089 5.334374 4.091815 7.978220 9.265316 5.062465 1.093530 5.951996 5.287564 3.631269 4.584500 7.865186 8.109894 9.493155 9.348917 10.116330 6.016869 4.773655 5.346309 1.783782 0.000000 6.687308 4.145253 2.872924 4.183435 2.091329 7.510669 2.792613 5.538065 4.637711 7.926658 9.191867 4.547489 1.091612 6.306040 5.158644 3.972811 5.404543 7.591554 8.219146 9.601579 9.133399 9.989849 5.619218 4.248737 4.500179 1.789526 1.790960 0.000000 C6H15O4PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.1655609999999 AuxInfo=1/0/N:8;9;10;11;12;13;4;5;6;7;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0S0P0O0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0158,-.379,.4564;1.0625,-1.0741,-1.2347;2.0872,.1952,.0989;2.4392,1.4614,-.8173;3.5618,-.4346,.2951;-3.6633,-1.4442,-.4128;1.3514,.4489,1.3635;-1.3807,.0018,-.3285;-.5279,-1.2556,-.3038;-3.8192,1.23,.023;-5.2928,1.1934,.4118;3.3137,2.5029,-.3209;3.7463,-1.5413,1.2035;-1.5804,.3251,-1.3523;-.9201,.8038,.2508;-.2987,-1.5602,.7166;-1.0395,-2.0734,-.8151;-3.2648,2.0072,.5573;-3.6917,1.3648,-1.0542;-5.7992,.3692,-.0945;-5.4202,1.0675,1.4902;-5.7797,2.1271,.1194;3.3165,3.2772,-1.0852;4.3218,2.1086,-.1807;2.9302,2.9073,.6185;4.8173,-1.7312,1.2348;3.2259,-2.4267,.828;3.3772,-1.2829,2.1978; 1.0839652 0.2307633 0.2123962 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= 400 RedAO= T EigKep= 1.21D-05 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 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= 412 411 411 411 412 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1676.59048090965 -1676.59048091 1 1.672869421223e+03 -6.464152047614e+03 1.866137360519e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246377035 LenY= 4246206025 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8667 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=3251554253. 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= 80200 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.50D-14 1.15D-09 XBig12= 1.32D+02 2.52D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.50D-14 1.15D-09 XBig12= 2.27D+01 6.07D-01. 84 vectors produced by pass 2 Test12= 2.50D-14 1.15D-09 XBig12= 5.12D-01 9.36D-02. 84 vectors produced by pass 3 Test12= 2.50D-14 1.15D-09 XBig12= 2.66D-03 6.02D-03. 84 vectors produced by pass 4 Test12= 2.50D-14 1.15D-09 XBig12= 7.38D-06 2.45D-04. 70 vectors produced by pass 5 Test12= 2.50D-14 1.15D-09 XBig12= 9.92D-09 6.83D-06. 15 vectors produced by pass 6 Test12= 2.50D-14 1.15D-09 XBig12= 1.09D-11 2.93D-07. 3 vectors produced by pass 7 Test12= 2.50D-14 1.15D-09 XBig12= 9.90D-15 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 508 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.343 -0.853 145.592 0.155 3.313 124.344 229.644 10.499 216.587 -2.172 12.887 201.402 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT15675.700S 2024-05-16T21:06:49.000 -88.94756 -88.86975 -77.19474 -19.16988 -19.16975 -19.10130 -19.08123 -10.24323 -10.24188 -10.22397 -10.20977 -10.20916 -10.17738 -8.02498 -7.95639 -6.67716 -5.98756 -5.98638 -5.98086 -5.92000 -5.91653 -5.91034 -4.83950 -4.83871 -4.83757 -1.10042 -1.05265 -1.00997 -0.98736 -0.83332 -0.80253 -0.76308 -0.73639 -0.71824 -0.68185 -0.62832 -0.59643 -0.58330 -0.53561 -0.51286 -0.49505 -0.49211 -0.48007 -0.47569 -0.47464 -0.46200 -0.45038 -0.44126 -0.42547 -0.41514 -0.39808 -0.39138 -0.38351 -0.37841 -0.37485 -0.37009 -0.35845 -0.35627 -0.34443 -0.32947 -0.31322 -0.30557 -0.27702 -0.26457 -0.23415 -0.02088 -0.00655 -0.00333 0.00020 0.00643 0.01707 0.01963 0.02361 0.03016 0.03210 0.03748 0.04066 0.04526 0.04917 0.05449 0.05649 0.05781 0.06401 0.06896 0.07110 0.07532 0.07875 0.08454 0.08544 0.09734 0.10177 0.10379 0.10967 0.11415 0.11874 0.12212 0.12416 0.12746 0.13202 0.13899 0.14560 0.14781 0.14948 0.15531 0.16119 0.16495 0.16643 0.17105 0.17740 0.17998 0.18188 0.18402 0.18887 0.19220 0.19609 0.21011 0.21167 0.21226 0.22170 0.22707 0.23535 0.24243 0.24705 0.25354 0.26224 0.26381 0.26717 0.27444 0.28320 0.28637 0.29043 0.29346 0.29714 0.30573 0.30952 0.31919 0.32126 0.33289 0.33371 0.33809 0.34541 0.34704 0.35454 0.35727 0.36211 0.36986 0.37477 0.38304 0.38819 0.39740 0.40491 0.41485 0.42029 0.43544 0.44252 0.44936 0.46040 0.46692 0.47534 0.48546 0.48934 0.49635 0.51759 0.52882 0.53197 0.54202 0.55819 0.56925 0.58362 0.60880 0.61144 0.61589 0.62930 0.63646 0.64170 0.65580 0.65878 0.66389 0.66814 0.68187 0.68320 0.69619 0.70264 0.70892 0.71424 0.72007 0.73842 0.74490 0.76708 0.77045 0.78638 0.79287 0.80305 0.83460 0.83787 0.85059 0.85397 0.88461 0.91172 0.92628 0.93164 0.95179 0.96460 0.97661 0.98255 1.00568 1.02012 1.02790 1.03134 1.04181 1.04981 1.06398 1.06943 1.07850 1.08402 1.11581 1.13647 1.14573 1.16695 1.16969 1.19143 1.19674 1.20344 1.21180 1.21655 1.23353 1.24731 1.24817 1.26414 1.28723 1.35046 1.37412 1.39314 1.42757 1.43602 1.45127 1.48557 1.51190 1.52066 1.52594 1.54027 1.54556 1.55001 1.55438 1.55796 1.56094 1.57127 1.57519 1.58098 1.59773 1.60627 1.62396 1.63036 1.64306 1.65398 1.66155 1.66824 1.67285 1.68387 1.69283 1.70107 1.70583 1.71437 1.73590 1.74526 1.75785 1.76449 1.78233 1.82258 1.83573 1.85508 1.86120 1.88086 1.93014 1.95578 1.95985 1.98156 1.99060 2.00731 2.01344 2.02677 2.04627 2.07867 2.08985 2.10627 2.11526 2.14267 2.15629 2.16374 2.17429 2.20847 2.22657 2.27626 2.32902 2.34324 2.40855 2.41738 2.44355 2.45599 2.47074 2.47374 2.47995 2.48514 2.49573 2.50903 2.52581 2.53818 2.53925 2.55044 2.55679 2.57260 2.58105 2.60174 2.60664 2.61804 2.62896 2.66777 2.68002 2.68833 2.76074 2.76462 2.77323 2.80751 2.81505 2.84885 2.86624 2.87060 2.87862 2.89322 2.90239 2.94761 2.95317 2.96133 2.96433 2.97390 2.97850 3.01803 3.07001 3.07982 3.09723 3.10221 3.10905 3.13455 3.17493 3.23736 3.25285 3.33361 3.40370 3.51383 3.58665 3.73623 3.73902 3.76258 3.76953 3.77384 3.78924 3.79004 3.79547 3.80813 3.97282 4.01219 4.08144 4.14367 4.97796 4.99891 5.03305 5.04012 5.06578 5.10926 5.12669 5.14206 5.16815 5.25901 5.44807 5.47316 7.25344 7.92751 8.03181 13.93721 13.97039 14.07176 17.34103 17.38089 17.40726 17.42195 17.45676 17.46821 23.82487 23.82948 23.84796 23.88354 23.88931 23.94597 49.87107 49.87948 49.91273 49.92274 163.35672 189.11317 189.17967 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S S P O O O O C C C C C C H H H H H H H H H H H H H H H 0.768743 0.194168 0.028559 -0.156871 -0.239569 -0.466844 -0.300681 -0.585198 -0.478387 -0.434862 -0.571416 -0.310808 -0.235634 0.211378 0.222006 0.233572 0.225160 0.182409 0.198888 0.182632 0.154541 0.150001 0.163646 0.176045 0.173566 0.163278 0.169096 0.182583 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S S P O O O O C C C C C C 0.768743 0.194168 0.028559 -0.156871 -0.239569 -0.466844 -0.300681 -0.151814 -0.019655 -0.053564 -0.084242 0.202448 0.279323 -0.00000 1.23586626e+00 1.21434592e+00 3.73695868e-01 1.90342719e+02 -8.52796388e-01 1.45591515e+02 1.55300183e-01 3.31348183e+00 1.24343536e+02 -4.4473 -2.3499 -0.0004 0.0010 0.0025 0.7472 12.8335 28.2790 41.1231 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.7701 28.2768 41.1222 69.2775 78.4053 85.5451 97.5799 106.9893 117.0542 123.8042 154.0290 174.0264 201.6293 208.2790 223.2684 246.6931 292.6723 312.1189 315.4110 365.8635 375.9276 407.6856 423.1550 465.4439 582.8235 609.7365 659.2731 725.4667 756.3629 762.9797 793.6480 804.2565 961.7125 980.7638 1017.4211 1035.5412 1038.9779 1056.5771 1057.2961 1079.3450 1157.5425 1167.5767 1174.0243 1190.2705 1192.9538 1231.8438 1247.5586 1266.0613 1292.3562 1317.9256 1336.4552 1416.5953 1446.1081 1457.8725 1467.9038 1470.4075 1471.9634 1491.6039 1491.9843 1494.6212 1500.6213 1502.0836 1505.6128 3029.5320 3031.5200 3034.6283 3036.9737 3052.6034 3071.7576 3088.4358 3099.0948 3105.6704 3114.0068 3114.4717 3119.7692 3138.3275 3143.4305 3146.4515 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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 -1676.5904809 2.546E-9 1.248E-5 0.2197699 0.2379494 -1676.3525315 -1676.3515873 -1676.4202217 -0.2019185,4.084727,-3.8828085,6.2683365,6.3598252,6.1082743 C01 [X(C6H15O4P1S2)] 1.333659 -0.2458707 -1.1412937 0.8932772 -0.1103789 -0.213019 -0.0749818 0.4901207 0.0549513 -0.3809019 0.2644868 0.8899976 -0.5830671 -0.1528198 0.1009266 -0.1505273 -0.2010501 0.0147794 0.2360754 0.0209512 -0.3576584 2.6761124 0.4028483 -0.3550595 -0.139103 2.0701565 0.3523278 -0.6616127 0.0636307 1.9084674 -1.1976248 0.3893471 0.5384887 0.535697 -1.0157962 -0.4335232 0.6297554 -0.3347867 -0.966953 -1.1803287 -0.5362972 -0.0336912 -0.5048055 -1.4037284 -0.2357436 -0.043004 -0.245675 -0.576447 -0.7724886 0.0888755 0.1839941 -0.1011149 -0.4715088 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-0.0505308 0.0690354 0.0739051 -0.0491593 -0.0176574 -0.0290853 -0.0017823 -0.0389677 0.0731664 -0.0227924 187.840343|11.93188|132.4212321|-0.3472406|10.0777803|140.0161953 -0.000020587 -0.000022002 0.000045609 0.000006746 -0.000003168 -0.000001742 -0.000045906 0.000010108 0.000019613 0.000004569 -0.000039656 0.000009763 0.000030019 0.000018407 -0.000008705 0.000019021 0.000008863 -0.000043568 -0.000000498 0.000004424 -0.000009140 -0.000014942 0.000008464 -0.000011260 0.000008215 0.000002675 0.000001373 0.000011509 0.000017655 0.000009290 -0.000007121 -0.000004643 -0.000004369 0.000013217 0.000004105 -0.000017284 -0.000000988 0.000004681 0.000004981 -0.000002606 -0.000003162 0.000002345 0.000005887 -0.000001883 -0.000000573 -0.000003304 0.000004394 -0.000001927 0.000002292 -0.000000169 0.000002845 0.000000720 -0.000002871 -0.000003915 0.000000234 -0.000006583 -0.000000661 -0.000001475 -0.000000177 0.000003293 -0.000000235 0.000002265 -0.000002077 0.000000070 -0.000004447 -0.000000264 -0.000000682 -0.000003091 0.000003210 0.000000989 0.000002467 0.000003573 -0.000004114 0.000000574 -0.000000095 0.000002602 0.000000519 0.000002099 -0.000002953 0.000002096 0.000002613 -0.000000681 0.000000152 -0.000005028 231.1655609999999 AuxInfo=1/0/N:8;9;10;11;12;13;4;5;6;7;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0S0P0O0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0703,-.1349,-.1282;1.0588,-.1727,1.582;2.0637,.2263,-.2264;2.7118,-1.1925,-.5919;3.3942,1.0579,.1582;-3.7391,-.2408,1.2322;1.2076,.8724,-1.2533;-1.3071,-.6466,.1238;-.6521,.3315,1.0846;-3.5718,-1.6323,-1.0918;-5.0746,-1.6038,-1.3467;3.6501,-1.3074,-1.6884;3.2958,2.4744,.4184;-1.319,-1.6582,.535;-.8198,-.6285,-.8526;-.6081,1.3344,.6617;-1.2008,.3645,2.0278;-2.9901,-1.6141,-2.0181;-3.2825,-2.5012,-.4952;-5.6197,-1.562,-.4016;-5.3628,-.7394,-1.9508;-5.3804,-2.5074,-1.8798;3.8656,-2.3695,-1.7844;4.5639,-.7573,-1.457;3.2046,-.9321,-2.6124;4.315,2.826,.5658;2.7106,2.6503,1.3253;2.8364,2.9859,-.4295; Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C6H15O4PS2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.1655609999999 AuxInfo=1/0/N:8;9;10;11;12;13;4;5;6;7;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0S0P0O0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0703,-.1349,-.1282;1.0588,-.1727,1.582;2.0637,.2263,-.2264;2.7118,-1.1925,-.5919;3.3942,1.0579,.1582;-3.7391,-.2408,1.2322;1.2076,.8724,-1.2533;-1.3071,-.6466,.1238;-.6521,.3315,1.0846;-3.5718,-1.6323,-1.0918;-5.0746,-1.6038,-1.3467;3.6501,-1.3074,-1.6884;3.2958,2.4744,.4184;-1.319,-1.6582,.535;-.8198,-.6285,-.8526;-.6081,1.3344,.6617;-1.2008,.3645,2.0278;-2.9901,-1.6141,-2.0181;-3.2825,-2.5012,-.4952;-5.6197,-1.562,-.4016;-5.3628,-.7394,-1.9508;-5.3804,-2.5074,-1.8798;3.8656,-2.3695,-1.7844;4.5639,-.7573,-1.457;3.2046,-.9321,-2.6124;4.315,2.826,.5658;2.7106,2.6503,1.3253;2.8364,2.9859,-.4295; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Oxydemeton-methyl/gaussian/gas/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Oxydemeton-methyl CONF370 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 32 31 16 16 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 30.9737634 15.9949146 15.9949146 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 1 0 0 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 12.9400000 5.6000000 5.6000000 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 413 A 400 A 400 630 413 65 65 1248.5820473882 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0272624266 0.000000 4.469420 0.000000 5.147684 2.107054 0.000000 5.896296 2.915153 1.602048 0.000000 6.579855 2.999296 1.615410 2.468309 0.000000 1.519635 4.811057 6.001541 6.771024 7.329619 0.000000 4.536661 3.025510 1.484905 2.638960 2.609196 5.646856 0.000000 1.853240 2.819249 3.499563 4.118401 5.000822 2.703354 3.244627 0.000000 2.745224 1.851706 3.017599 4.055768 4.214077 3.143017 3.036007 1.519544 0.000000 1.849893 5.542714 5.996865 6.318764 7.571278 2.713932 5.398367 2.752843 4.137377 0.000000 2.767527 6.945710 7.453815 7.833654 9.003808 3.208141 6.753213 4.156013 5.405058 1.524494 0.000000 6.998052 4.324116 2.646912 1.447757 3.011665 8.016697 3.302528 5.319191 5.374464 7.253751 8.736353 0.000000 6.901799 3.655871 2.643401 3.848065 1.443513 7.584459 3.117942 5.569019 4.541131 8.143056 9.476812 4.343495 0.000000 2.414008 2.992781 3.946440 4.211210 5.452848 2.889955 3.998298 1.092038 2.169307 2.778893 4.200940 5.455161 6.195853 0.000000 2.415188 3.108735 3.072095 3.585858 4.650116 3.608175 2.554210 1.091352 2.168585 2.939054 4.392941 4.597770 5.308672 1.798613 0.000000 2.974112 2.428348 3.025820 4.356452 4.043316 3.550987 2.679155 2.168528 1.089287 4.545275 5.711021 5.534867 4.074248 3.078514 2.488221 0.000000 2.897109 2.364954 3.969632 4.959382 5.008985 2.728061 4.101763 2.158533 1.091672 4.397861 5.501626 6.335360 5.221210 2.516743 3.070557 1.777104 0.000000 2.401247 5.606350 5.669020 5.892614 7.254930 3.607160 4.938412 2.890674 4.344904 1.093966 2.189984 6.655381 7.884418 3.051681 2.653210 4.642055 4.846234 0.000000 2.404013 5.346338 6.007808 6.136232 7.594214 2.881381 5.667209 2.779384 4.176041 1.093020 2.177614 7.135066 8.298514 2.372191 3.114383 4.816949 4.348804 1.786524 0.000000 2.934377 7.103972 7.890731 8.341835 9.403553 2.819868 7.298210 4.439889 5.520044 2.162224 1.091864 9.362118 9.820936 4.402516 4.910540 5.885197 5.398176 3.087199 2.520617 0.000000 2.990365 7.351016 7.684948 8.200610 9.184856 3.607832 6.801022 4.556417 5.705302 2.177739 1.093198 9.034511 9.534779 4.834779 4.675074 5.807953 5.862588 2.529668 3.090334 1.772762 0.000000 3.746119 7.674502 8.100759 8.298893 9.688054 4.185261 7.430882 4.906022 6.261327 2.158223 1.092858 9.111890 10.265334 4.800774 5.038287 6.632791 6.402118 2.555594 2.513637 1.770932 1.769542 0.000000 7.472819 4.902716 3.523087 2.034377 3.967747 8.453532 4.225759 5.776284 5.994710 7.505839 8.983534 1.087984 5.351637 5.724140 5.084507 6.302112 6.904790 6.901084 7.264562 9.619479 9.372660 9.247513 0.000000 7.774013 4.675865 2.955148 2.090081 2.696703 8.742951 3.736651 6.081115 5.903648 8.190815 9.676243 1.091493 3.945744 6.276104 5.419135 5.967813 6.828981 7.623122 8.095240 10.269766 9.938987 10.106056 1.787232 0.000000 6.795672 4.772228 2.887252 2.095998 3.416459 7.967031 3.015181 5.284228 5.489904 6.980103 8.402228 1.092275 4.560486 5.558479 4.402833 5.513063 6.528428 6.260345 7.001898 9.118790 8.595004 8.759040 1.785678 1.792574 0.000000 7.987029 4.541876 3.529105 4.478745 2.034801 8.643988 4.096584 6.622917 5.582534 9.210134 10.556780 4.754875 1.088227 7.200855 6.349243 5.145086 6.214584 8.930598 9.339598 10.903655 10.616271 11.332647 5.720045 4.122346 5.045533 0.000000 6.579490 3.280888 2.949945 4.294507 2.089289 7.068660 3.474089 5.334374 4.091815 7.978220 9.265316 5.062465 1.093530 5.951996 5.287564 3.631269 4.584500 7.865186 8.109894 9.493155 9.348917 10.116330 6.016869 4.773655 5.346309 1.783782 0.000000 6.687308 4.145253 2.872924 4.183435 2.091329 7.510669 2.792613 5.538065 4.637711 7.926658 9.191867 4.547489 1.091612 6.306040 5.158644 3.972811 5.404543 7.591554 8.219146 9.601579 9.133399 9.989849 5.619218 4.248737 4.500179 1.789526 1.790960 0.000000 C6H15O4PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.1655609999999 AuxInfo=1/0/N:8;9;10;11;12;13;4;5;6;7;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0S0P0O0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0158,-.379,.4564;1.0625,-1.0741,-1.2347;2.0872,.1952,.0989;2.4392,1.4614,-.8173;3.5618,-.4346,.2951;-3.6633,-1.4442,-.4128;1.3514,.4489,1.3635;-1.3807,.0018,-.3285;-.5279,-1.2556,-.3038;-3.8192,1.23,.023;-5.2928,1.1934,.4118;3.3137,2.5029,-.3209;3.7463,-1.5413,1.2035;-1.5804,.3251,-1.3523;-.9201,.8038,.2508;-.2987,-1.5602,.7166;-1.0395,-2.0734,-.8151;-3.2648,2.0072,.5573;-3.6917,1.3648,-1.0542;-5.7992,.3692,-.0945;-5.4202,1.0675,1.4902;-5.7797,2.1271,.1194;3.3165,3.2772,-1.0852;4.3218,2.1086,-.1807;2.9302,2.9073,.6185;4.8173,-1.7312,1.2348;3.2259,-2.4267,.828;3.3772,-1.2829,2.1978; 1.0839652 0.2307633 0.2123962 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= 400 RedAO= T EigKep= 1.21D-05 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 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= 412 411 411 411 412 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1676.59048090960 -1676.59048091 1 1.672869423855e+03 -6.464152048986e+03 1.866137359260e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246377035 LenY= 4246206025 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. PT612.700S 2024-05-16T21:07:46.000 -88.94756 -88.86975 -77.19474 -19.16988 -19.16975 -19.10130 -19.08123 -10.24323 -10.24188 -10.22397 -10.20977 -10.20916 -10.17738 -8.02498 -7.95639 -6.67716 -5.98756 -5.98638 -5.98086 -5.92000 -5.91653 -5.91034 -4.83951 -4.83871 -4.83757 -1.10042 -1.05265 -1.00997 -0.98736 -0.83332 -0.80253 -0.76308 -0.73639 -0.71824 -0.68185 -0.62832 -0.59643 -0.58330 -0.53561 -0.51286 -0.49505 -0.49211 -0.48007 -0.47569 -0.47464 -0.46200 -0.45038 -0.44126 -0.42547 -0.41514 -0.39808 -0.39138 -0.38351 -0.37841 -0.37485 -0.37009 -0.35845 -0.35627 -0.34443 -0.32947 -0.31322 -0.30557 -0.27702 -0.26457 -0.23415 -0.02088 -0.00655 -0.00333 0.00020 0.00643 0.01707 0.01963 0.02361 0.03016 0.03210 0.03748 0.04066 0.04526 0.04917 0.05449 0.05649 0.05781 0.06401 0.06896 0.07110 0.07532 0.07875 0.08454 0.08544 0.09734 0.10177 0.10379 0.10967 0.11415 0.11874 0.12212 0.12416 0.12746 0.13202 0.13899 0.14560 0.14781 0.14948 0.15531 0.16119 0.16495 0.16643 0.17105 0.17740 0.17998 0.18188 0.18402 0.18887 0.19220 0.19609 0.21011 0.21167 0.21226 0.22170 0.22707 0.23535 0.24243 0.24705 0.25354 0.26224 0.26381 0.26717 0.27444 0.28320 0.28637 0.29043 0.29346 0.29714 0.30573 0.30952 0.31919 0.32126 0.33289 0.33371 0.33809 0.34541 0.34704 0.35454 0.35727 0.36211 0.36986 0.37477 0.38304 0.38819 0.39740 0.40491 0.41485 0.42029 0.43544 0.44252 0.44936 0.46040 0.46692 0.47534 0.48546 0.48934 0.49635 0.51759 0.52882 0.53197 0.54202 0.55819 0.56925 0.58362 0.60880 0.61144 0.61589 0.62930 0.63646 0.64170 0.65580 0.65878 0.66389 0.66814 0.68187 0.68320 0.69619 0.70264 0.70892 0.71424 0.72007 0.73842 0.74490 0.76708 0.77045 0.78638 0.79287 0.80305 0.83460 0.83787 0.85059 0.85397 0.88461 0.91172 0.92628 0.93164 0.95179 0.96460 0.97661 0.98255 1.00568 1.02012 1.02790 1.03134 1.04181 1.04981 1.06398 1.06943 1.07850 1.08402 1.11581 1.13647 1.14573 1.16695 1.16969 1.19143 1.19674 1.20344 1.21180 1.21655 1.23353 1.24731 1.24817 1.26414 1.28723 1.35046 1.37412 1.39314 1.42757 1.43602 1.45127 1.48557 1.51190 1.52066 1.52594 1.54027 1.54556 1.55001 1.55438 1.55796 1.56094 1.57127 1.57519 1.58098 1.59773 1.60627 1.62396 1.63036 1.64306 1.65398 1.66155 1.66824 1.67285 1.68387 1.69283 1.70107 1.70583 1.71437 1.73590 1.74526 1.75785 1.76449 1.78233 1.82258 1.83573 1.85508 1.86120 1.88086 1.93014 1.95578 1.95985 1.98156 1.99060 2.00731 2.01344 2.02677 2.04627 2.07867 2.08985 2.10627 2.11526 2.14267 2.15629 2.16374 2.17429 2.20847 2.22657 2.27626 2.32902 2.34324 2.40855 2.41738 2.44355 2.45599 2.47074 2.47374 2.47995 2.48514 2.49573 2.50903 2.52581 2.53818 2.53925 2.55044 2.55679 2.57260 2.58105 2.60174 2.60664 2.61804 2.62896 2.66777 2.68002 2.68833 2.76074 2.76462 2.77323 2.80751 2.81505 2.84885 2.86624 2.87060 2.87862 2.89322 2.90239 2.94761 2.95317 2.96133 2.96433 2.97390 2.97850 3.01803 3.07001 3.07982 3.09723 3.10221 3.10905 3.13455 3.17493 3.23736 3.25285 3.33361 3.40370 3.51383 3.58665 3.73623 3.73902 3.76258 3.76953 3.77384 3.78924 3.79004 3.79547 3.80813 3.97282 4.01219 4.08144 4.14367 4.97796 4.99891 5.03305 5.04012 5.06578 5.10926 5.12669 5.14206 5.16815 5.25901 5.44807 5.47316 7.25344 7.92751 8.03181 13.93721 13.97039 14.07176 17.34103 17.38089 17.40726 17.42195 17.45676 17.46821 23.82487 23.82948 23.84796 23.88354 23.88931 23.94597 49.87107 49.87948 49.91273 49.92274 163.35672 189.11317 189.17967 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S S P O O O O C C C C C C H H H H H H H H H H H H H H H 0.768743 0.194168 0.028558 -0.156871 -0.239569 -0.466845 -0.300681 -0.585197 -0.478387 -0.434862 -0.571416 -0.310808 -0.235634 0.211378 0.222006 0.233572 0.225160 0.182409 0.198888 0.182632 0.154541 0.150001 0.163646 0.176045 0.173566 0.163278 0.169096 0.182583 -0.00000 3.1413 3.0866 0.9498 4.5052 -95.8472 -95.7282 -106.7156 -13.3140 0.5442 -4.8122 3.5832 3.7021 -7.2853 -13.3140 0.5442 -4.8122 87.5116 23.8479 0.4832 47.1673 67.5414 34.8183 4.6198 -3.4531 5.8418 -6.0679 -5200.5308 -951.4869 -487.1978 -210.8002 11.9453 37.4698 -18.7991 13.1430 -11.6804 -1006.8797 -969.2262 -240.1493 -65.6709 2.6457 -8.7080 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON21 APULGAR 2024-05-16T00:00:00.000 0 Wavefunction Oxydemeton-methyl CONF370 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1676.5904809 RMSD=5.636e-09 Dipole=1.3336595,-0.2458703,-1.1412969 Quadrupole=-0.2019361,4.0847374,-3.8828013,6.2683383,6.3598387,6.1082747 PG=C01 [X(C6H15O4P1S2)] 0 -3.0703389885 -0.134902725 -0.1282177669 0 1.0587567558 -0.1727159518 1.5820032169 0 2.0637147217 0.2263304482 -0.2264491502 0 2.7117761378 -1.1924873779 -0.591866146 0 3.3941520708 1.0579184326 0.1581898902 0 -3.7390873112 -0.2407807426 1.2322438919 0 1.207584217 0.8724488253 -1.2533440412 0 -1.3070707702 -0.6466452612 0.123779899 0 -0.6521428418 0.3315329015 1.0846386652 0 -3.5718080773 -1.6322817624 -1.0917982318 0 -5.0745720042 -1.6037748167 -1.346688731 0 3.6500619364 -1.3073921726 -1.6884134673 0 3.295799131 2.4743729772 0.4184089719 0 -1.3190387017 -1.6582121817 0.5350407193 0 -0.8198444041 -0.6285281219 -0.8526069092 0 -0.6081453374 1.334416231 0.661749955 0 -1.2007973491 0.3645462861 2.0278441216 0 -2.9900707044 -1.6140705095 -2.0180874506 0 -3.2824850059 -2.5012442204 -0.4952330069 0 -5.6196975126 -1.5620041491 -0.4015641244 0 -5.3627605011 -0.73940947 -1.9507591444 0 -5.380431501 -2.5074392261 -1.8797738401 0 3.8655605374 -2.3694928833 -1.7843960065 0 4.5639398436 -0.7572603365 -1.4570277599 0 3.2045727239 -0.9320807955 -2.6123973184 0 4.3150398814 2.8260405577 0.5657763521 0 2.7106170218 2.6503449464 1.3252737124 0 2.8364117525 2.9859356105 -0.4294605265 Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C6H15O4PS2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.1655609999999 AuxInfo=1/0/N:8;9;10;11;12;13;4;5;6;7;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0S0P0O0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0703,-.1349,-.1282;1.0588,-.1727,1.582;2.0637,.2263,-.2264;2.7118,-1.1925,-.5919;3.3942,1.0579,.1582;-3.7391,-.2408,1.2322;1.2076,.8724,-1.2533;-1.3071,-.6466,.1238;-.6521,.3315,1.0846;-3.5718,-1.6323,-1.0918;-5.0746,-1.6038,-1.3467;3.6501,-1.3074,-1.6884;3.2958,2.4744,.4184;-1.319,-1.6582,.535;-.8198,-.6285,-.8526;-.6081,1.3344,.6617;-1.2008,.3645,2.0278;-2.9901,-1.6141,-2.0181;-3.2825,-2.5012,-.4952;-5.6197,-1.562,-.4016;-5.3628,-.7394,-1.9508;-5.3804,-2.5074,-1.8798;3.8656,-2.3695,-1.7844;4.5639,-.7573,-1.457;3.2046,-.9321,-2.6124;4.315,2.826,.5658;2.7106,2.6503,1.3253;2.8364,2.9859,-.4295; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Oxydemeton-methyl/gaussian/gas/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 Oxydemeton-methyl CONF370 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 32 31 16 16 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 30.9737634 15.9949146 15.9949146 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 1 0 0 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 12.9400000 5.6000000 5.6000000 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 413 A 400 A 400 630 413 65 65 1248.5820473882 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0272624266 0.000000 4.469420 0.000000 5.147684 2.107054 0.000000 5.896296 2.915153 1.602048 0.000000 6.579855 2.999296 1.615410 2.468309 0.000000 1.519635 4.811057 6.001541 6.771024 7.329619 0.000000 4.536661 3.025510 1.484905 2.638960 2.609196 5.646856 0.000000 1.853240 2.819249 3.499563 4.118401 5.000822 2.703354 3.244627 0.000000 2.745224 1.851706 3.017599 4.055768 4.214077 3.143017 3.036007 1.519544 0.000000 1.849893 5.542714 5.996865 6.318764 7.571278 2.713932 5.398367 2.752843 4.137377 0.000000 2.767527 6.945710 7.453815 7.833654 9.003808 3.208141 6.753213 4.156013 5.405058 1.524494 0.000000 6.998052 4.324116 2.646912 1.447757 3.011665 8.016697 3.302528 5.319191 5.374464 7.253751 8.736353 0.000000 6.901799 3.655871 2.643401 3.848065 1.443513 7.584459 3.117942 5.569019 4.541131 8.143056 9.476812 4.343495 0.000000 2.414008 2.992781 3.946440 4.211210 5.452848 2.889955 3.998298 1.092038 2.169307 2.778893 4.200940 5.455161 6.195853 0.000000 2.415188 3.108735 3.072095 3.585858 4.650116 3.608175 2.554210 1.091352 2.168585 2.939054 4.392941 4.597770 5.308672 1.798613 0.000000 2.974112 2.428348 3.025820 4.356452 4.043316 3.550987 2.679155 2.168528 1.089287 4.545275 5.711021 5.534867 4.074248 3.078514 2.488221 0.000000 2.897109 2.364954 3.969632 4.959382 5.008985 2.728061 4.101763 2.158533 1.091672 4.397861 5.501626 6.335360 5.221210 2.516743 3.070557 1.777104 0.000000 2.401247 5.606350 5.669020 5.892614 7.254930 3.607160 4.938412 2.890674 4.344904 1.093966 2.189984 6.655381 7.884418 3.051681 2.653210 4.642055 4.846234 0.000000 2.404013 5.346338 6.007808 6.136232 7.594214 2.881381 5.667209 2.779384 4.176041 1.093020 2.177614 7.135066 8.298514 2.372191 3.114383 4.816949 4.348804 1.786524 0.000000 2.934377 7.103972 7.890731 8.341835 9.403553 2.819868 7.298210 4.439889 5.520044 2.162224 1.091864 9.362118 9.820936 4.402516 4.910540 5.885197 5.398176 3.087199 2.520617 0.000000 2.990365 7.351016 7.684948 8.200610 9.184856 3.607832 6.801022 4.556417 5.705302 2.177739 1.093198 9.034511 9.534779 4.834779 4.675074 5.807953 5.862588 2.529668 3.090334 1.772762 0.000000 3.746119 7.674502 8.100759 8.298893 9.688054 4.185261 7.430882 4.906022 6.261327 2.158223 1.092858 9.111890 10.265334 4.800774 5.038287 6.632791 6.402118 2.555594 2.513637 1.770932 1.769542 0.000000 7.472819 4.902716 3.523087 2.034377 3.967747 8.453532 4.225759 5.776284 5.994710 7.505839 8.983534 1.087984 5.351637 5.724140 5.084507 6.302112 6.904790 6.901084 7.264562 9.619479 9.372660 9.247513 0.000000 7.774013 4.675865 2.955148 2.090081 2.696703 8.742951 3.736651 6.081115 5.903648 8.190815 9.676243 1.091493 3.945744 6.276104 5.419135 5.967813 6.828981 7.623122 8.095240 10.269766 9.938987 10.106056 1.787232 0.000000 6.795672 4.772228 2.887252 2.095998 3.416459 7.967031 3.015181 5.284228 5.489904 6.980103 8.402228 1.092275 4.560486 5.558479 4.402833 5.513063 6.528428 6.260345 7.001898 9.118790 8.595004 8.759040 1.785678 1.792574 0.000000 7.987029 4.541876 3.529105 4.478745 2.034801 8.643988 4.096584 6.622917 5.582534 9.210134 10.556780 4.754875 1.088227 7.200855 6.349243 5.145086 6.214584 8.930598 9.339598 10.903655 10.616271 11.332647 5.720045 4.122346 5.045533 0.000000 6.579490 3.280888 2.949945 4.294507 2.089289 7.068660 3.474089 5.334374 4.091815 7.978220 9.265316 5.062465 1.093530 5.951996 5.287564 3.631269 4.584500 7.865186 8.109894 9.493155 9.348917 10.116330 6.016869 4.773655 5.346309 1.783782 0.000000 6.687308 4.145253 2.872924 4.183435 2.091329 7.510669 2.792613 5.538065 4.637711 7.926658 9.191867 4.547489 1.091612 6.306040 5.158644 3.972811 5.404543 7.591554 8.219146 9.601579 9.133399 9.989849 5.619218 4.248737 4.500179 1.789526 1.790960 0.000000 C6H15O4PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.1655609999999 AuxInfo=1/0/N:8;9;10;11;12;13;4;5;6;7;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0S0P0O0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0158,-.379,.4564;1.0625,-1.0741,-1.2347;2.0872,.1952,.0989;2.4392,1.4614,-.8173;3.5618,-.4346,.2951;-3.6633,-1.4442,-.4128;1.3514,.4489,1.3635;-1.3807,.0018,-.3285;-.5279,-1.2556,-.3038;-3.8192,1.23,.023;-5.2928,1.1934,.4118;3.3137,2.5029,-.3209;3.7463,-1.5413,1.2035;-1.5804,.3251,-1.3523;-.9201,.8038,.2508;-.2987,-1.5602,.7166;-1.0395,-2.0734,-.8151;-3.2648,2.0072,.5573;-3.6917,1.3648,-1.0542;-5.7992,.3692,-.0945;-5.4202,1.0675,1.4902;-5.7797,2.1271,.1194;3.3165,3.2772,-1.0852;4.3218,2.1086,-.1807;2.9302,2.9073,.6185;4.8173,-1.7312,1.2348;3.2259,-2.4267,.828;3.3772,-1.2829,2.1978; 1.0839652 0.2307633 0.2123962 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= 400 RedAO= T EigKep= 1.21D-05 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 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= 412 411 411 411 412 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1676.59048090960 -1676.59048091 1 1.672869423855e+03 -6.464152048986e+03 1.866137359260e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246377035 LenY= 4246206025 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0654 244.77 0.0020 0.000 65 66 0.66599 65 67 -0.16799 -1676.40433039 2 Singlet-A 5.4239 228.59 0.0517 0.000 64 66 0.15239 65 67 0.43149 65 68 -0.41516 65 69 0.14251 65 70 -0.12927 65 71 -0.16503 65 74 0.11429 3 Singlet-A 5.5252 224.40 0.0124 0.000 63 66 0.31719 64 66 0.52988 65 68 0.17325 65 69 -0.18701 4 Singlet-A 5.5742 222.43 0.0101 0.000 64 66 -0.19688 65 66 0.18273 65 67 0.40081 65 68 0.28925 65 69 -0.32559 65 72 0.19587 5 Singlet-A 5.8663 211.35 0.0068 0.000 65 68 0.41041 65 69 0.35313 65 70 -0.17701 65 71 -0.36095 65 73 -0.12958 6 Singlet-A 5.9013 210.10 0.0156 0.000 65 67 -0.31832 65 68 -0.16287 65 69 -0.17712 65 70 -0.13677 65 71 -0.21725 65 72 0.45306 65 74 0.14804 65 77 -0.14921 7 Singlet-A 6.0639 204.46 0.0180 0.000 65 69 0.36802 65 70 0.43820 65 71 0.14917 65 72 0.32691 65 75 0.12648 8 Singlet-A 6.0839 203.79 0.0193 0.000 63 66 0.48640 64 66 -0.26503 64 67 0.34820 64 68 -0.11080 64 72 0.11486 9 Singlet-A 6.1538 201.48 0.0031 0.000 64 67 -0.15996 65 69 -0.17980 65 70 0.40920 65 71 -0.29350 65 72 -0.20989 65 73 -0.28253 65 74 0.13948 10 Singlet-A 6.2069 199.75 0.0186 0.000 63 66 -0.26970 63 67 0.22801 64 66 0.20693 64 67 0.48564 64 69 -0.12565 65 73 -0.21123 PT7540S 2024-05-16T21:19:02.000 -88.94756 -88.86975 -77.19474 -19.16988 -19.16975 -19.10130 -19.08123 -10.24323 -10.24188 -10.22397 -10.20977 -10.20916 -10.17738 -8.02498 -7.95639 -6.67716 -5.98756 -5.98638 -5.98086 -5.92000 -5.91653 -5.91034 -4.83951 -4.83871 -4.83757 -1.10042 -1.05265 -1.00997 -0.98736 -0.83332 -0.80253 -0.76308 -0.73639 -0.71824 -0.68185 -0.62832 -0.59643 -0.58330 -0.53561 -0.51286 -0.49505 -0.49211 -0.48007 -0.47569 -0.47464 -0.46200 -0.45038 -0.44126 -0.42547 -0.41514 -0.39808 -0.39138 -0.38351 -0.37841 -0.37485 -0.37009 -0.35845 -0.35627 -0.34443 -0.32947 -0.31322 -0.30557 -0.27702 -0.26457 -0.23415 -0.02088 -0.00655 -0.00333 0.00020 0.00643 0.01707 0.01963 0.02361 0.03016 0.03210 0.03748 0.04066 0.04526 0.04917 0.05449 0.05649 0.05781 0.06401 0.06896 0.07110 0.07532 0.07875 0.08454 0.08544 0.09734 0.10177 0.10379 0.10967 0.11415 0.11874 0.12212 0.12416 0.12746 0.13202 0.13899 0.14560 0.14781 0.14948 0.15531 0.16119 0.16495 0.16643 0.17105 0.17740 0.17998 0.18188 0.18402 0.18887 0.19220 0.19609 0.21011 0.21167 0.21226 0.22170 0.22707 0.23535 0.24243 0.24705 0.25354 0.26224 0.26381 0.26717 0.27444 0.28320 0.28637 0.29043 0.29346 0.29714 0.30573 0.30952 0.31919 0.32126 0.33289 0.33371 0.33809 0.34541 0.34704 0.35454 0.35727 0.36211 0.36986 0.37477 0.38304 0.38819 0.39740 0.40491 0.41485 0.42029 0.43544 0.44252 0.44936 0.46040 0.46692 0.47534 0.48546 0.48934 0.49635 0.51759 0.52882 0.53197 0.54202 0.55819 0.56925 0.58362 0.60880 0.61144 0.61589 0.62930 0.63646 0.64170 0.65580 0.65878 0.66389 0.66814 0.68187 0.68320 0.69619 0.70264 0.70892 0.71424 0.72007 0.73842 0.74490 0.76708 0.77045 0.78638 0.79287 0.80305 0.83460 0.83787 0.85059 0.85397 0.88461 0.91172 0.92628 0.93164 0.95179 0.96460 0.97661 0.98255 1.00568 1.02012 1.02790 1.03134 1.04181 1.04981 1.06398 1.06943 1.07850 1.08402 1.11581 1.13647 1.14573 1.16695 1.16969 1.19143 1.19674 1.20344 1.21180 1.21655 1.23353 1.24731 1.24817 1.26414 1.28723 1.35046 1.37412 1.39314 1.42757 1.43602 1.45127 1.48557 1.51190 1.52066 1.52594 1.54027 1.54556 1.55001 1.55438 1.55796 1.56094 1.57127 1.57519 1.58098 1.59773 1.60627 1.62396 1.63036 1.64306 1.65398 1.66155 1.66824 1.67285 1.68387 1.69283 1.70107 1.70583 1.71437 1.73590 1.74526 1.75785 1.76449 1.78233 1.82258 1.83573 1.85508 1.86120 1.88086 1.93014 1.95578 1.95985 1.98156 1.99060 2.00731 2.01344 2.02677 2.04627 2.07867 2.08985 2.10627 2.11526 2.14267 2.15629 2.16374 2.17429 2.20847 2.22657 2.27626 2.32902 2.34324 2.40855 2.41738 2.44355 2.45599 2.47074 2.47374 2.47995 2.48514 2.49573 2.50903 2.52581 2.53818 2.53925 2.55044 2.55679 2.57260 2.58105 2.60174 2.60664 2.61804 2.62896 2.66777 2.68002 2.68833 2.76074 2.76462 2.77323 2.80751 2.81505 2.84885 2.86624 2.87060 2.87862 2.89322 2.90239 2.94761 2.95317 2.96133 2.96433 2.97390 2.97850 3.01803 3.07001 3.07982 3.09723 3.10221 3.10905 3.13455 3.17493 3.23736 3.25285 3.33361 3.40370 3.51383 3.58665 3.73623 3.73902 3.76258 3.76953 3.77384 3.78924 3.79004 3.79547 3.80813 3.97282 4.01219 4.08144 4.14367 4.97796 4.99891 5.03305 5.04012 5.06578 5.10926 5.12669 5.14206 5.16815 5.25901 5.44807 5.47316 7.25344 7.92751 8.03181 13.93721 13.97039 14.07176 17.34103 17.38089 17.40726 17.42195 17.45676 17.46821 23.82487 23.82948 23.84796 23.88354 23.88931 23.94597 49.87107 49.87948 49.91273 49.92274 163.35672 189.11317 189.17967 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S S P O O O O C C C C C C H H H H H H H H H H H H H H H 0.768743 0.194168 0.028558 -0.156871 -0.239569 -0.466845 -0.300681 -0.585197 -0.478387 -0.434862 -0.571416 -0.310808 -0.235634 0.211378 0.222006 0.233572 0.225160 0.182409 0.198888 0.182632 0.154541 0.150001 0.163646 0.176045 0.173566 0.163278 0.169096 0.182583 -0.00000 3.1413 3.0866 0.9498 4.5052 -95.8472 -95.7282 -106.7156 -13.3140 0.5442 -4.8122 3.5832 3.7021 -7.2853 -13.3140 0.5442 -4.8122 87.5116 23.8479 0.4832 47.1673 67.5414 34.8183 4.6198 -3.4531 5.8418 -6.0679 -5200.5308 -951.4869 -487.1978 -210.8002 11.9453 37.4698 -18.7991 13.1430 -11.6804 -1006.8797 -969.2262 -240.1493 -65.6709 2.6457 -8.7080 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON21 APULGAR 2024-05-16T00:00:00.000 0 Electronic spectrum Oxydemeton-methyl CONF370 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1676.5904809 RMSD=5.653e-09 PG=C01 [X(C6H15O4P1S2)] 0 -3.0703389885 -0.134902725 -0.1282177669 0 1.0587567558 -0.1727159518 1.5820032169 0 2.0637147217 0.2263304482 -0.2264491502 0 2.7117761378 -1.1924873779 -0.591866146 0 3.3941520708 1.0579184326 0.1581898902 0 -3.7390873112 -0.2407807426 1.2322438919 0 1.207584217 0.8724488253 -1.2533440412 0 -1.3070707702 -0.6466452612 0.123779899 0 -0.6521428418 0.3315329015 1.0846386652 0 -3.5718080773 -1.6322817624 -1.0917982318 0 -5.0745720042 -1.6037748167 -1.346688731 0 3.6500619364 -1.3073921726 -1.6884134673 0 3.295799131 2.4743729772 0.4184089719 0 -1.3190387017 -1.6582121817 0.5350407193 0 -0.8198444041 -0.6285281219 -0.8526069092 0 -0.6081453374 1.334416231 0.661749955 0 -1.2007973491 0.3645462861 2.0278441216 0 -2.9900707044 -1.6140705095 -2.0180874506 0 -3.2824850059 -2.5012442204 -0.4952330069 0 -5.6196975126 -1.5620041491 -0.4015641244 0 -5.3627605011 -0.73940947 -1.9507591444 0 -5.380431501 -2.5074392261 -1.8797738401 0 3.8655605374 -2.3694928833 -1.7843960065 0 4.5639398436 -0.7572603365 -1.4570277599 0 3.2045727239 -0.9320807955 -2.6123973184 0 4.3150398814 2.8260405577 0.5657763521 0 2.7106170218 2.6503449464 1.3252737124 0 2.8364117525 2.9859356105 -0.4294605265 Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C6H15O4PS2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.1655609999999 AuxInfo=1/0/N:8;9;10;11;12;13;4;5;6;7;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0S0P0O0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0703,-.1349,-.1282;1.0588,-.1727,1.582;2.0637,.2263,-.2264;2.7118,-1.1925,-.5919;3.3942,1.0579,.1582;-3.7391,-.2408,1.2322;1.2076,.8724,-1.2533;-1.3071,-.6466,.1238;-.6521,.3315,1.0846;-3.5718,-1.6323,-1.0918;-5.0746,-1.6038,-1.3467;3.6501,-1.3074,-1.6884;3.2958,2.4744,.4184;-1.319,-1.6582,.535;-.8198,-.6285,-.8526;-.6081,1.3344,.6617;-1.2008,.3645,2.0278;-2.9901,-1.6141,-2.0181;-3.2825,-2.5012,-.4952;-5.6197,-1.562,-.4016;-5.3628,-.7394,-1.9508;-5.3804,-2.5074,-1.8798;3.8656,-2.3695,-1.7844;4.5639,-.7573,-1.457;3.2046,-.9321,-2.6124;4.315,2.826,.5658;2.7106,2.6503,1.3253;2.8364,2.9859,-.4295; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Oxydemeton-methyl/gaussian/gas/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Oxydemeton-methyl CONF370 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 32 31 16 16 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 30.9737634 15.9949146 15.9949146 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 1 0 0 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 12.9400000 5.6000000 5.6000000 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 744 A 666 A 666 961 744 65 65 1248.5820473882 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0272624266 0.000000 4.469420 0.000000 5.147684 2.107054 0.000000 5.896296 2.915153 1.602048 0.000000 6.579855 2.999296 1.615410 2.468309 0.000000 1.519635 4.811057 6.001541 6.771024 7.329619 0.000000 4.536661 3.025510 1.484905 2.638960 2.609196 5.646856 0.000000 1.853240 2.819249 3.499563 4.118401 5.000822 2.703354 3.244627 0.000000 2.745224 1.851706 3.017599 4.055768 4.214077 3.143017 3.036007 1.519544 0.000000 1.849893 5.542714 5.996865 6.318764 7.571278 2.713932 5.398367 2.752843 4.137377 0.000000 2.767527 6.945710 7.453815 7.833654 9.003808 3.208141 6.753213 4.156013 5.405058 1.524494 0.000000 6.998052 4.324116 2.646912 1.447757 3.011665 8.016697 3.302528 5.319191 5.374464 7.253751 8.736353 0.000000 6.901799 3.655871 2.643401 3.848065 1.443513 7.584459 3.117942 5.569019 4.541131 8.143056 9.476812 4.343495 0.000000 2.414008 2.992781 3.946440 4.211210 5.452848 2.889955 3.998298 1.092038 2.169307 2.778893 4.200940 5.455161 6.195853 0.000000 2.415188 3.108735 3.072095 3.585858 4.650116 3.608175 2.554210 1.091352 2.168585 2.939054 4.392941 4.597770 5.308672 1.798613 0.000000 2.974112 2.428348 3.025820 4.356452 4.043316 3.550987 2.679155 2.168528 1.089287 4.545275 5.711021 5.534867 4.074248 3.078514 2.488221 0.000000 2.897109 2.364954 3.969632 4.959382 5.008985 2.728061 4.101763 2.158533 1.091672 4.397861 5.501626 6.335360 5.221210 2.516743 3.070557 1.777104 0.000000 2.401247 5.606350 5.669020 5.892614 7.254930 3.607160 4.938412 2.890674 4.344904 1.093966 2.189984 6.655381 7.884418 3.051681 2.653210 4.642055 4.846234 0.000000 2.404013 5.346338 6.007808 6.136232 7.594214 2.881381 5.667209 2.779384 4.176041 1.093020 2.177614 7.135066 8.298514 2.372191 3.114383 4.816949 4.348804 1.786524 0.000000 2.934377 7.103972 7.890731 8.341835 9.403553 2.819868 7.298210 4.439889 5.520044 2.162224 1.091864 9.362118 9.820936 4.402516 4.910540 5.885197 5.398176 3.087199 2.520617 0.000000 2.990365 7.351016 7.684948 8.200610 9.184856 3.607832 6.801022 4.556417 5.705302 2.177739 1.093198 9.034511 9.534779 4.834779 4.675074 5.807953 5.862588 2.529668 3.090334 1.772762 0.000000 3.746119 7.674502 8.100759 8.298893 9.688054 4.185261 7.430882 4.906022 6.261327 2.158223 1.092858 9.111890 10.265334 4.800774 5.038287 6.632791 6.402118 2.555594 2.513637 1.770932 1.769542 0.000000 7.472819 4.902716 3.523087 2.034377 3.967747 8.453532 4.225759 5.776284 5.994710 7.505839 8.983534 1.087984 5.351637 5.724140 5.084507 6.302112 6.904790 6.901084 7.264562 9.619479 9.372660 9.247513 0.000000 7.774013 4.675865 2.955148 2.090081 2.696703 8.742951 3.736651 6.081115 5.903648 8.190815 9.676243 1.091493 3.945744 6.276104 5.419135 5.967813 6.828981 7.623122 8.095240 10.269766 9.938987 10.106056 1.787232 0.000000 6.795672 4.772228 2.887252 2.095998 3.416459 7.967031 3.015181 5.284228 5.489904 6.980103 8.402228 1.092275 4.560486 5.558479 4.402833 5.513063 6.528428 6.260345 7.001898 9.118790 8.595004 8.759040 1.785678 1.792574 0.000000 7.987029 4.541876 3.529105 4.478745 2.034801 8.643988 4.096584 6.622917 5.582534 9.210134 10.556780 4.754875 1.088227 7.200855 6.349243 5.145086 6.214584 8.930598 9.339598 10.903655 10.616271 11.332647 5.720045 4.122346 5.045533 0.000000 6.579490 3.280888 2.949945 4.294507 2.089289 7.068660 3.474089 5.334374 4.091815 7.978220 9.265316 5.062465 1.093530 5.951996 5.287564 3.631269 4.584500 7.865186 8.109894 9.493155 9.348917 10.116330 6.016869 4.773655 5.346309 1.783782 0.000000 6.687308 4.145253 2.872924 4.183435 2.091329 7.510669 2.792613 5.538065 4.637711 7.926658 9.191867 4.547489 1.091612 6.306040 5.158644 3.972811 5.404543 7.591554 8.219146 9.601579 9.133399 9.989849 5.619218 4.248737 4.500179 1.789526 1.790960 0.000000 C6H15O4PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.1655609999999 AuxInfo=1/0/N:8;9;10;11;12;13;4;5;6;7;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0S0P0O0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0158,-.379,.4564;1.0625,-1.0741,-1.2347;2.0872,.1952,.0989;2.4392,1.4614,-.8173;3.5618,-.4346,.2951;-3.6633,-1.4442,-.4128;1.3514,.4489,1.3635;-1.3807,.0018,-.3285;-.5279,-1.2556,-.3038;-3.8192,1.23,.023;-5.2928,1.1934,.4118;3.3137,2.5029,-.3209;3.7463,-1.5413,1.2035;-1.5804,.3251,-1.3523;-.9201,.8038,.2508;-.2987,-1.5602,.7166;-1.0395,-2.0734,-.8151;-3.2648,2.0072,.5573;-3.6917,1.3648,-1.0542;-5.7992,.3692,-.0945;-5.4202,1.0675,1.4902;-5.7797,2.1271,.1194;3.3165,3.2772,-1.0852;4.3218,2.1086,-.1807;2.9302,2.9073,.6185;4.8173,-1.7312,1.2348;3.2259,-2.4267,.828;3.3772,-1.2829,2.1978; 1.0839652 0.2307633 0.2123962 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= 666 RedAO= T EigKep= 7.92D-06 NBF= 666 NBsUse= 666 1.00D-06 EigRej= -1.00D+00 NBFU= 666 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= 737 735 736 736 737 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1676.59430095216 -1676.69093017134 -0.096629219179 -1676.68787346504 0.003056706298 -1676.69384230554 -0.005968840494 -1676.69401769306 -0.000175387524 -1676.69405164293 -0.000033949863 -1676.69405334815 -0.000001705220 -1676.69405358197 -0.000000233825 -1676.69405364787 -0.000000065901 -1676.69405365012 -0.000000002246 -1676.69405365039 -0.000000000276 -1676.69405365054 -0.000000000151 -1676.69405365 12 1.672505757845e+03 -6.464664711554e+03 1.866910115097e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245600851 LenY= 4245046571 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. PT8358.600S 2024-05-16T21:30:56.000 -88.94096 -88.86682 -77.17755 -19.16841 -19.16782 -19.09644 -19.08379 -10.24008 -10.23787 -10.22027 -10.20603 -10.20507 -10.17487 -8.01456 -7.95255 -6.65582 -5.97698 -5.97651 -5.97140 -5.91570 -5.91264 -5.90747 -4.81870 -4.81802 -4.81618 -1.09202 -1.04662 -1.00160 -0.97685 -0.82839 -0.79831 -0.75720 -0.73147 -0.71432 -0.67743 -0.62447 -0.59289 -0.57859 -0.53059 -0.50853 -0.49201 -0.48874 -0.47613 -0.47329 -0.47157 -0.45975 -0.44595 -0.43794 -0.42190 -0.41232 -0.39495 -0.38792 -0.38146 -0.37474 -0.37244 -0.36785 -0.35589 -0.35467 -0.34296 -0.32751 -0.31148 -0.30322 -0.27800 -0.26514 -0.23593 -0.02228 -0.00631 -0.00335 0.00131 0.00630 0.01572 0.01788 0.02311 0.02880 0.03125 0.03688 0.03970 0.04358 0.04774 0.05216 0.05328 0.05664 0.06204 0.06722 0.07014 0.07348 0.07790 0.08312 0.08396 0.09424 0.09987 0.10227 0.10747 0.11164 0.11802 0.11946 0.12127 0.12480 0.12898 0.13465 0.14186 0.14541 0.14653 0.15166 0.15704 0.16042 0.16186 0.16755 0.17014 0.17422 0.17685 0.17835 0.18350 0.18704 0.19057 0.20292 0.20530 0.20739 0.21342 0.21782 0.22639 0.23179 0.23689 0.24319 0.24700 0.25033 0.25092 0.25581 0.25936 0.26448 0.27154 0.27350 0.27767 0.28343 0.28675 0.29357 0.29580 0.30008 0.30439 0.30741 0.31194 0.31463 0.31732 0.32096 0.32711 0.33183 0.33530 0.33579 0.34151 0.34512 0.35110 0.36084 0.36230 0.36564 0.37102 0.37694 0.37925 0.38642 0.38913 0.39054 0.40196 0.40680 0.41192 0.41396 0.42309 0.43260 0.43536 0.44526 0.45042 0.46040 0.46535 0.47074 0.47343 0.48551 0.48968 0.49179 0.49780 0.50932 0.51174 0.51768 0.52595 0.52741 0.54539 0.55222 0.56484 0.56982 0.57541 0.58169 0.58362 0.59947 0.60332 0.60747 0.61622 0.61981 0.62285 0.62824 0.63163 0.64131 0.65100 0.65263 0.65858 0.66014 0.67123 0.67877 0.68144 0.69081 0.69403 0.69781 0.70568 0.71010 0.72188 0.73140 0.73509 0.74455 0.75107 0.75940 0.76678 0.77048 0.78542 0.79162 0.80280 0.80704 0.82282 0.82809 0.83586 0.84001 0.85412 0.86331 0.86894 0.88241 0.89163 0.89884 0.90387 0.90958 0.91745 0.92161 0.94171 0.94718 0.95572 0.96269 0.97458 0.97781 0.98332 0.99258 1.00494 1.01271 1.01883 1.01959 1.02583 1.03197 1.04079 1.04530 1.05142 1.05643 1.06681 1.06884 1.07723 1.08069 1.08594 1.09357 1.09817 1.10194 1.10492 1.11298 1.11793 1.12162 1.13023 1.13484 1.13738 1.14150 1.15225 1.15796 1.16298 1.17094 1.17259 1.17553 1.18536 1.19234 1.19789 1.20001 1.21007 1.22065 1.22926 1.24032 1.24223 1.24653 1.25594 1.25808 1.26662 1.27301 1.28147 1.28654 1.29169 1.29334 1.30697 1.32007 1.32613 1.33315 1.34023 1.34740 1.35432 1.36208 1.36542 1.37548 1.38598 1.38954 1.39323 1.39522 1.40465 1.41527 1.42398 1.43202 1.43946 1.44525 1.45974 1.46329 1.47897 1.49044 1.49146 1.50436 1.51410 1.51807 1.52459 1.54958 1.56106 1.57306 1.59526 1.61078 1.62238 1.64038 1.64332 1.67742 1.70262 1.70453 1.71976 1.72570 1.75925 1.77207 1.79873 1.80745 1.82592 1.84530 1.85181 1.86314 1.86529 1.87387 1.88270 1.89380 1.90456 1.92215 1.92839 1.93196 1.94542 1.94767 1.96878 1.96975 1.98257 1.99953 2.00660 2.01838 2.02230 2.02998 2.04606 2.05179 2.06195 2.08018 2.08120 2.09851 2.10927 2.12021 2.13105 2.14507 2.17232 2.17947 2.18138 2.19490 2.21526 2.22374 2.23355 2.24412 2.25805 2.27493 2.28889 2.30721 2.33249 2.33864 2.35147 2.37996 2.39596 2.41764 2.43943 2.44700 2.46586 2.49014 2.52238 2.57906 2.67088 2.67628 2.68399 2.70491 2.74188 2.75980 2.76518 2.78313 2.79780 2.81423 2.83580 2.87141 2.88839 2.90294 2.91227 2.91761 2.92310 2.93141 2.94748 2.96492 2.98959 3.00521 3.02243 3.05030 3.05193 3.06797 3.08031 3.08645 3.09429 3.11958 3.13114 3.16368 3.16873 3.18118 3.21208 3.21572 3.24955 3.26632 3.28649 3.29150 3.29378 3.30357 3.30971 3.31393 3.32390 3.32754 3.33825 3.35024 3.35672 3.38139 3.38686 3.44180 3.48678 3.49939 3.50879 3.51558 3.51613 3.53512 3.53871 3.54460 3.55815 3.56745 3.57438 3.57970 3.60497 3.61195 3.62814 3.64664 3.66172 3.66999 3.68023 3.68295 3.69230 3.71002 3.74081 3.76058 3.77389 3.77637 3.78192 3.79737 3.83591 3.84865 3.86685 3.87835 3.89743 3.93668 3.95008 4.04909 4.09963 4.10785 4.15676 4.16211 4.18020 4.19378 4.22802 4.24215 4.25802 4.26448 4.26777 4.28855 4.29907 4.30497 4.31714 4.34181 4.35246 4.36671 4.37749 4.38302 4.40308 4.40747 4.43586 4.44159 4.45148 4.46426 4.46567 4.48584 4.49234 4.49498 4.51844 4.55754 4.57260 4.57910 4.61700 4.63313 4.64978 4.67298 4.68780 4.69355 4.71146 4.72405 4.73285 4.76596 4.79181 4.83583 4.87763 4.91577 4.96888 5.00489 5.01044 5.02060 5.05610 5.07920 5.09602 5.10082 5.11950 5.12552 5.15129 5.17270 5.18652 5.19898 5.20537 5.20946 5.22878 5.23583 5.26385 5.26576 5.28192 5.31346 5.33021 5.35598 5.37359 5.37907 5.40490 5.42168 5.44598 5.48323 5.50862 5.55835 5.57275 5.58669 5.59986 5.61687 5.62884 5.64123 5.67795 5.69103 5.70865 5.74226 5.75088 5.76259 5.76599 5.78228 5.79008 5.79161 5.80052 5.82412 5.84678 5.86547 5.96025 5.97684 6.17235 6.21726 6.34360 6.39034 6.47742 7.14102 7.14951 7.15714 7.18773 7.25683 7.26172 7.28659 7.30996 7.31526 7.32367 7.33661 7.35959 7.63079 7.65583 7.66829 7.70502 7.77859 7.81213 7.84888 7.90650 7.91116 7.92564 7.93200 8.04767 8.08781 8.09588 8.11308 8.15487 8.17141 8.18963 8.26538 8.30077 8.68148 14.13367 14.21419 14.25644 14.36060 14.38009 14.38516 14.38905 14.39021 14.40837 14.41371 14.42038 14.46418 14.46536 14.48581 14.48790 14.51247 14.52258 14.66134 14.66330 14.77078 14.88124 14.89767 15.09516 17.49620 17.75578 17.75706 17.90021 17.91473 17.93152 24.09662 24.15650 24.24945 24.26052 24.41947 24.43278 50.08265 50.10129 50.12327 50.14068 164.34931 189.31196 189.66830 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S S P O O O O C C C C C C H H H H H H H H H H H H H H H 0.191140 -0.396317 0.812104 -0.440646 -0.506309 -0.483688 -0.518256 -0.176680 -0.242158 -0.252439 -0.457110 -0.091615 -0.104802 0.200172 0.213865 0.214362 0.192250 0.186591 0.193218 0.179968 0.161108 0.150344 0.152199 0.169587 0.170344 0.148340 0.163948 0.170477 -0.00000 3.0161 2.9170 0.5918 4.2375 -94.6424 -95.0917 -105.7143 -12.4172 0.5497 -4.4447 3.8404 3.3911 -7.2315 -12.4172 0.5497 -4.4447 85.2388 21.9902 -0.3880 43.8648 62.8635 30.2623 5.0723 -3.0882 4.6287 -6.6484 -5163.9737 -951.6180 -484.4320 -193.3317 15.5184 40.4649 -16.9930 12.9443 -10.6211 -1003.1903 -965.3898 -239.3167 -59.5263 2.7344 -6.6390 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON21 APULGAR 2024-05-16T00:00:00.000 0 Single Point Oxydemeton-methyl CONF370 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1676.6940537 RMSD=4.063e-09 Dipole=1.2949212,-0.3190823,-1.000388 Quadrupole=0.1518078,3.6008099,-3.7526176,5.9822067,5.8962168,5.8253089 PG=C01 [X(C6H15O4P1S2)] 0 -3.0703389885 -0.134902725 -0.1282177669 0 1.0587567558 -0.1727159518 1.5820032169 0 2.0637147217 0.2263304482 -0.2264491502 0 2.7117761378 -1.1924873779 -0.591866146 0 3.3941520708 1.0579184326 0.1581898902 0 -3.7390873112 -0.2407807426 1.2322438919 0 1.207584217 0.8724488253 -1.2533440412 0 -1.3070707702 -0.6466452612 0.123779899 0 -0.6521428418 0.3315329015 1.0846386652 0 -3.5718080773 -1.6322817624 -1.0917982318 0 -5.0745720042 -1.6037748167 -1.346688731 0 3.6500619364 -1.3073921726 -1.6884134673 0 3.295799131 2.4743729772 0.4184089719 0 -1.3190387017 -1.6582121817 0.5350407193 0 -0.8198444041 -0.6285281219 -0.8526069092 0 -0.6081453374 1.334416231 0.661749955 0 -1.2007973491 0.3645462861 2.0278441216 0 -2.9900707044 -1.6140705095 -2.0180874506 0 -3.2824850059 -2.5012442204 -0.4952330069 0 -5.6196975126 -1.5620041491 -0.4015641244 0 -5.3627605011 -0.73940947 -1.9507591444 0 -5.380431501 -2.5074392261 -1.8797738401 0 3.8655605374 -2.3694928833 -1.7843960065 0 4.5639398436 -0.7572603365 -1.4570277599 0 3.2045727239 -0.9320807955 -2.6123973184 0 4.3150398814 2.8260405577 0.5657763521 0 2.7106170218 2.6503449464 1.3252737124 0 2.8364117525 2.9859356105 -0.4294605265