Gaussian 16 GINC-HAMILTON19 APULGAR Optimization Omethoate CONF1 octanol EM64L-G16RevC.01 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 24 24 56 56 352 (5D, 7F) 6-311+G(d,p) 66 66 C1[X(C5H12NO4PS)] C1[X(C5H12NO4PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 201.0965609999999 0 1 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.5354,-1.513,-.3179;1.1316,.3845,.3049;.3641,1.4549,-.5815;2.6178,.4587,-.2622;.9232,.6375,1.7454;-2.4215,-.5921,-1.0805;-2.461,.281,.9955;-1.0426,-1.6199,.587;-2.0405,-.5961,.081;.369,1.452,-2.0121;3.6906,-.2298,.395;-3.3797,1.3455,.6705;-1.423,-2.6195,.3709;-.8577,-1.5606,1.658;-2.0438,.2725,1.9127;.0328,.4945,-2.411;1.3608,1.6807,-2.4014;-.3238,2.2285,-2.3264;4.6092,.0777,-.0979;3.5825,-1.311,.3001;3.7447,.037,1.4502;-2.9212,2.0952,.0228;-3.6874,1.8317,1.5923;-4.2701,.9603,.1752; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6246011/Gau-1919102.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6246011/" chk=/home/apulgar/almacen/pesticidas/G1_new2/Omethoate/gaussian/octanol/CONF1/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Omethoate CONF1 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 31 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 1 0 0 0 0 2 0 0 0 0 0 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 (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 1 1 2 2 2 3 4 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 2 8 3 4 5 10 11 9 9 12 15 9 13 14 16 17 18 19 20 21 22 23 24 2.0842 1.8221 1.5876 1.5925 1.4774 1.4307 1.4342 1.2224 1.3351 1.4432 1.0076 1.5165 1.0912 1.0884 1.0903 1.0898 1.087 1.0869 1.0907 1.0898 1.0917 1.0866 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 9 9 12 1 1 1 9 9 13 6 6 7 3 3 3 16 16 17 4 4 4 19 19 20 7 7 7 22 22 23 1 2 2 2 2 2 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 3 4 5 4 5 5 10 11 12 15 15 9 13 14 13 14 14 7 8 8 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 98.7859 107.983 101.7155 114.0113 102.7651 111.1425 118.0917 123.7286 120.8332 122.0614 119.1809 118.3427 111.3813 104.9081 109.7755 108.8415 113.7881 107.6928 123.4025 121.6253 114.9721 111.5038 111.0925 106.5889 109.5249 108.9711 109.0726 106.7702 111.2138 111.3018 108.954 109.1434 109.3817 111.8848 108.6183 111.2169 108.3598 108.4398 108.2158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 12 12 15 15 9 9 9 15 15 15 1 1 13 13 14 14 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 2 2 2 8 8 8 3 3 3 4 4 4 10 10 10 11 11 11 9 9 9 9 12 12 12 12 12 12 9 9 9 9 9 9 3 4 5 9 13 14 10 10 10 11 11 11 16 17 18 19 20 21 6 8 6 8 22 23 24 22 23 24 6 7 6 7 6 7 -80.877 171.3915 43.1604 65.4525 -176.9579 -61.4948 -53.4488 53.5546 -179.1966 -76.9238 171.3436 48.6502 55.1323 -67.3463 173.9456 -172.7475 68.5105 -53.7272 -2.0439 178.0965 -174.5247 5.6157 -68.7219 171.7061 52.7178 103.8194 -15.7526 -134.7409 60.264 -119.8736 -54.92 124.9423 -175.0095 4.8529 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 A 352 A 556 364 1064.5890150953 24 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= 352 RedAO= T EigKep= 1.64D-05 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 Berny optimization. local minimum Step number 19 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00243 0.00377 0.00759 0.01172 0.01539 0.01828 0.02060 0.02468 0.02744 0.04034 0.06453 0.06972 0.07530 0.07767 0.10196 0.10249 0.10620 0.10712 0.11446 0.12334 0.13233 0.13862 0.14199 0.15297 0.15926 0.15955 0.15999 0.16024 0.16041 0.16071 0.16120 0.16179 0.16333 0.20071 0.21483 0.22108 0.22427 0.23725 0.24679 0.25018 0.25121 0.25756 0.27214 0.31318 0.34279 0.34636 0.34714 0.34750 0.34832 0.34849 0.34951 0.35028 0.35125 0.35171 0.35271 0.36256 0.38625 0.40406 0.46331 0.49134 0.53829 0.54208 0.60410 0.83794 0.94672 -2.45064022e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 4.00298 3.50538 3.01493 3.02411 2.81408 2.74759 2.75415 2.33486 2.53842 2.75193 1.91171 2.87417 2.05914 2.05853 2.06177 2.06223 2.05634 2.05596 2.06311 2.06111 2.06784 2.05809 2.06320 1.73692 1.90896 1.79166 1.98376 1.79011 1.92740 2.04715 2.17502 2.12491 2.12666 2.07000 2.06388 1.94513 1.81995 1.90193 1.90162 1.97651 1.91206 2.15034 2.12041 2.01225 1.91889 1.92691 1.84087 1.93237 1.92052 1.92230 1.84247 1.92770 1.91812 1.91936 1.92539 1.92909 1.93414 1.89379 1.92985 1.90552 1.89582 1.90441 -1.48345 2.90815 0.67944 1.20261 -3.03170 -0.99116 -0.80588 1.08675 -3.00154 -1.38824 2.91438 0.79969 1.16229 -0.97478 -3.05097 3.13246 1.05842 -1.07453 -0.12158 2.99946 -3.03209 0.08895 -1.06507 3.12616 1.03814 1.84622 -0.24574 -2.33375 1.38832 -1.73311 -0.61047 2.55128 -2.74301 0.41875 -0.00000 0.00001 -0.00001 -0.00004 -0.00000 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00004 0.00004 -0.00000 -0.00001 0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00003 -0.00002 0.00004 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00008 -0.00001 -0.00001 -0.00000 -0.00001 -0.00003 0.00001 -0.00001 -0.00000 0.00004 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00000 0.00002 0.00001 0.00001 0.00002 0.00003 -0.00001 0.00014 0.00010 0.00013 0.00003 0.00006 0.00005 0.00029 0.00030 0.00033 0.00005 0.00007 0.00005 0.00031 0.00030 0.00031 -0.00021 -0.00013 -0.00009 -0.00001 0.00029 0.00029 0.00028 0.00016 0.00016 0.00016 0.00022 0.00014 0.00027 0.00019 0.00023 0.00015 -0.00005 -0.00001 -0.00001 -0.00008 -0.00003 -0.00006 -0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00007 0.00002 0.00005 0.00001 -0.00001 0.00003 0.00004 0.00003 0.00002 -0.00006 -0.00002 -0.00003 -0.00002 0.00007 0.00003 -0.00003 -0.00005 0.00001 0.00003 0.00004 0.00004 0.00001 -0.00004 -0.00002 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00003 -0.00028 -0.00030 -0.00026 0.00026 0.00031 0.00025 -0.00025 -0.00030 -0.00027 -0.00016 -0.00015 -0.00019 -0.00010 -0.00010 -0.00010 0.00006 0.00005 0.00006 0.00010 -0.00012 0.00018 -0.00005 0.00013 0.00012 0.00014 0.00006 0.00006 0.00007 -0.00006 0.00016 -0.00005 0.00017 -0.00008 0.00014 -0.00001 0.00003 -0.00001 -0.00008 0.00000 -0.00007 -0.00002 -0.00000 -0.00001 0.00003 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00003 -0.00003 -0.00003 0.00002 0.00003 0.00000 -0.00001 0.00004 0.00012 0.00001 0.00002 -0.00007 -0.00003 -0.00007 -0.00001 0.00006 0.00003 0.00001 -0.00004 0.00000 0.00003 0.00004 0.00004 0.00002 -0.00006 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00026 -0.00027 -0.00026 0.00039 0.00041 0.00038 -0.00022 -0.00024 -0.00023 0.00013 0.00015 0.00014 -0.00006 -0.00003 -0.00004 0.00037 0.00036 0.00037 -0.00011 -0.00025 0.00009 -0.00005 0.00041 0.00041 0.00042 0.00022 0.00022 0.00023 0.00016 0.00030 0.00022 0.00036 0.00015 0.00029 4.00297 3.50541 3.01492 3.02403 2.81408 2.74753 2.75413 2.33486 2.53841 2.75195 1.91171 2.87416 2.05914 2.05853 2.06179 2.06223 2.05633 2.05596 2.06310 2.06111 2.06782 2.05809 2.06320 1.73695 1.90893 1.79164 1.98379 1.79013 1.92740 2.04714 2.17506 2.12503 2.12667 2.07001 2.06382 1.94511 1.81989 1.90192 1.90168 1.97653 1.91207 2.15030 2.12041 2.01229 1.91893 1.92695 1.84088 1.93231 1.92050 1.92228 1.84246 1.92769 1.91813 1.91938 1.92539 1.92908 1.93412 1.89378 1.92987 1.90554 1.89583 1.90440 -1.48371 2.90788 0.67918 1.20301 -3.03129 -0.99078 -0.80610 1.08651 -3.00177 -1.38811 2.91453 0.79982 1.16224 -0.97481 -3.05101 3.13282 1.05877 -1.07417 -0.12170 2.99920 -3.03201 0.08890 -1.06465 3.12657 1.03856 1.84644 -0.24552 -2.33352 1.38848 -1.73281 -0.61025 2.55165 -2.74285 0.41904 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000006 0.001581 0.000549 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.199666e-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 1 1 2 2 2 3 4 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 2 8 3 4 5 10 11 9 9 12 15 9 13 14 16 17 18 19 20 21 22 23 24 2.1183 1.855 1.5954 1.6003 1.4891 1.454 1.4574 1.2356 1.3433 1.4563 1.0116 1.5209 1.0897 1.0893 1.091 1.0913 1.0882 1.088 1.0918 1.0907 1.0943 1.0891 1.0918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 3 3 4 2 2 9 9 12 1 1 1 9 9 13 6 6 7 3 3 3 16 16 17 4 4 4 19 19 20 7 7 7 22 22 23 1 2 2 2 2 2 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 3 4 5 4 5 5 10 11 12 15 15 9 13 14 13 14 14 7 8 8 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 99.5183 109.3753 102.6546 113.6611 102.5655 110.4317 117.2929 124.6194 121.7486 121.8485 118.6022 118.2518 111.448 104.2755 108.9724 108.9548 113.2456 109.553 123.2052 121.4904 115.2936 109.9445 110.4039 105.4739 110.7169 110.0375 110.1396 105.5655 110.4491 109.9002 109.9715 110.3169 110.5288 110.8182 108.5064 110.5723 109.1782 108.6225 109.1147 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 12 12 15 15 9 9 9 15 15 15 1 1 13 13 14 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 2 2 2 8 8 8 3 3 3 4 4 4 10 10 10 11 11 11 9 9 9 9 12 12 12 12 12 12 9 9 9 9 9 3 4 5 9 13 14 10 10 10 11 11 11 16 17 18 19 20 21 6 8 6 8 22 23 24 22 23 24 6 7 6 7 6 -84.9954 166.6247 38.9291 68.9046 -173.7037 -56.7896 -46.1736 62.2663 -171.9757 -79.5401 166.9814 45.8188 66.5944 -55.8508 -174.8075 179.4765 60.6429 -61.5662 -6.9663 171.8564 -173.7262 5.0964 -61.0238 179.1158 59.4813 105.7806 -14.0797 -133.7142 79.5447 -99.3 -34.9776 146.1776 -157.1627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0243309433 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.0965609999999 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.5354,-1.513,-.3179;1.1316,.3845,.3048;.3641,1.4549,-.5815;2.6178,.4587,-.2622;.9232,.6375,1.7454;-2.4215,-.5921,-1.0805;-2.461,.281,.9955;-1.0426,-1.6199,.587;-2.0405,-.5961,.081;.369,1.452,-2.0121;3.6906,-.2298,.395;-3.3797,1.3455,.6705;-1.423,-2.6195,.3709;-.8577,-1.5606,1.6579;-2.0438,.2725,1.9127;.0328,.4945,-2.411;1.3608,1.6807,-2.4014;-.3238,2.2285,-2.3264;4.6092,.0777,-.0979;3.5825,-1.311,.3001;3.7447,.037,1.4502;-2.9212,2.0952,.0228;-3.6874,1.8317,1.5923;-4.2701,.9603,.1752; 0.000000 2.084161 0.000000 2.984486 1.587568 0.000000 2.868367 1.592470 2.484663 0.000000 3.005391 1.477407 2.528850 2.633328 0.000000 3.189510 3.936725 3.492708 5.212407 4.548099 0.000000 3.731162 3.659807 3.441747 5.235222 3.484523 2.252525 0.000000 1.822102 2.970501 3.577411 4.294195 3.209641 2.395501 2.406683 0.000000 2.763119 3.327742 3.229160 4.788580 3.616025 1.222422 1.335128 1.516549 0.000000 3.418956 2.662632 1.430695 3.017646 3.884566 3.582320 4.292482 4.264252 3.792263 0.000000 3.480022 2.633249 3.854519 1.434180 3.199132 6.298177 6.201888 4.936816 5.751390 4.433521 0.000000 4.947352 4.627047 3.949142 6.134110 4.491316 2.781873 1.443230 3.776622 2.431292 4.610939 7.248964 0.000000 2.352415 3.943875 4.549870 5.119035 4.242871 2.685932 3.143381 1.091214 2.135312 5.046474 5.644484 4.431754 0.000000 2.418002 3.093771 3.949792 4.454645 2.830334 3.298945 2.530044 1.088431 2.194586 4.904063 4.904383 3.972610 1.759929 0.000000 3.849136 3.561046 3.662902 5.147425 2.994056 3.138415 1.007626 2.518155 2.027249 4.755727 5.953109 2.116366 3.335643 2.198245 0.000000 2.943426 2.931767 2.092685 3.361658 4.253134 2.995814 4.227169 3.822943 3.420261 1.090329 4.666655 4.676098 4.422165 4.644670 4.801694 0.000000 3.901606 3.009453 2.087298 2.765791 4.298412 4.606181 5.301356 5.059716 4.787005 1.089813 4.110732 5.658825 5.824736 5.648598 5.673310 1.780668 0.000000 4.332564 3.527336 2.028927 4.005746 4.546002 3.729430 4.404012 4.879985 4.089148 1.087026 5.437335 4.370387 5.655705 5.524275 4.975393 1.772300 1.773000 0.000000 4.378957 3.514277 4.489034 2.034157 4.159087 7.130637 7.157118 5.940842 6.686170 4.851050 1.086909 8.125349 6.624378 5.971103 6.952948 5.144651 4.292777 5.824641 0.000000 3.115721 2.980143 4.334162 2.092492 3.599601 6.202521 6.288173 4.644217 5.672466 4.827734 1.090692 7.461005 5.174157 4.649825 6.063254 4.817658 4.602643 5.889410 1.772313 0.000000 3.978495 2.874130 4.191195 2.092842 2.899715 6.694961 6.227031 5.138864 5.978600 5.038379 1.089756 7.285399 5.909870 4.876163 5.811698 5.375488 4.818670 5.968041 1.773638 1.779344 0.000000 5.008352 4.408153 3.401260 5.782792 4.457825 2.947673 2.109355 4.201144 2.832403 3.921736 7.018613 1.091729 4.959334 4.505272 2.768390 4.148764 4.938082 3.504753 7.796967 7.346929 7.120948 0.000000 5.715589 5.193743 4.613237 6.714198 4.765212 3.823807 2.065186 4.463104 3.300140 5.439702 7.753618 1.086613 5.141325 4.418125 2.288045 5.626283 6.438748 5.179571 8.646811 8.024800 7.647000 1.766330 0.000000 5.427025 5.433828 4.721504 6.919979 5.435063 2.720995 2.099345 4.152540 2.720726 5.152341 8.052157 1.089259 4.578155 4.494250 2.906585 5.041863 6.234173 4.841440 8.927227 8.175377 8.167864 1.769364 1.762723 0.000000 C5H12NO4PS 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 0 201.0965609999999 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.5521,-1.3386,-.8483;1.0822,.2337,.4129;.3169,1.5352,-.0779;2.5832,.5174,-.0374;.823,-.0294,1.8434;-2.4012,-.2466,-1.3571;-2.5265,-.1456,.8897;-1.0502,-1.7707,-.0959;-2.0565,-.6473,-.2548;.3663,2.0271,-1.4204;3.6514,-.3428,.3818;-3.4604,.9544,.9177;-1.3992,-2.6386,-.6578;-.9002,-2.0831,.9358;-2.138,-.4656,1.7626;.0662,1.2625,-2.1375;1.364,2.3883,-1.6692;-.335,2.8559,-1.4733;4.5772,.1273,.0602;3.5727,-1.3257,-.0843;3.6661,-.4566,1.4655;-3.0003,1.8873,.5861;-3.8083,1.0883,1.9383;-4.3252,.7535,.2867; 1.1994254 0.5078782 0.4776897 -88.86668 -77.19591 -19.17246 -19.16892 -19.10683 -19.09996 -14.34728 -10.28295 -10.22786 -10.22321 -10.21760 -10.19495 -7.95438 -6.67890 -5.91787 -5.91452 -5.90822 -4.84133 -4.84049 -4.83923 -1.10716 -1.05915 -1.05647 -0.99643 -0.93719 -0.81826 -0.74569 -0.72430 -0.71020 -0.67198 -0.59615 -0.58069 -0.53677 -0.52778 -0.50090 -0.49188 -0.48523 -0.47119 -0.46560 -0.45650 -0.45139 -0.43160 -0.42811 -0.41625 -0.39429 -0.38484 -0.37507 -0.36489 -0.35607 -0.33912 -0.32800 -0.32307 -0.31438 -0.28153 -0.27346 -0.26307 -0.01697 -0.01008 0.01073 0.01520 0.01907 0.02086 0.03372 0.03790 0.04557 0.04624 0.05215 0.05579 0.06401 0.06686 0.07156 0.07991 0.08411 0.08811 0.09017 0.09444 0.09609 0.10258 0.10693 0.11130 0.11532 0.12527 0.12804 0.13818 0.14236 0.14485 0.15240 0.15351 0.16162 0.16940 0.17263 0.17840 0.18455 0.19337 0.19915 0.20533 0.20668 0.21153 0.21202 0.22205 0.22343 0.22793 0.23004 0.24354 0.25005 0.25854 0.26444 0.26573 0.27058 0.27858 0.28340 0.28944 0.29147 0.30069 0.30679 0.30899 0.30958 0.31939 0.32638 0.33037 0.33285 0.33600 0.35125 0.35522 0.36611 0.37574 0.38529 0.39507 0.39845 0.40460 0.41878 0.43957 0.45041 0.45633 0.47301 0.47836 0.48513 0.49019 0.51212 0.52473 0.53529 0.54479 0.55797 0.56997 0.58764 0.60002 0.62342 0.62640 0.63763 0.64619 0.65277 0.66052 0.66670 0.67513 0.67998 0.70011 0.70411 0.71205 0.72142 0.73211 0.73966 0.74958 0.76401 0.78179 0.79501 0.81135 0.84258 0.85064 0.85456 0.88822 0.89907 0.91621 0.94296 0.94982 0.96668 0.99457 1.00816 1.02746 1.03232 1.04462 1.06152 1.06713 1.07875 1.08588 1.09633 1.14505 1.15729 1.16238 1.17285 1.17757 1.19240 1.20996 1.22001 1.23637 1.24733 1.25866 1.26608 1.30986 1.31931 1.33607 1.36565 1.39141 1.42066 1.44842 1.46947 1.47450 1.49195 1.52848 1.54661 1.55679 1.56367 1.57139 1.57296 1.58270 1.58395 1.59662 1.61508 1.63476 1.63896 1.66245 1.66814 1.67473 1.67893 1.69583 1.70580 1.72192 1.73173 1.75329 1.75453 1.76809 1.78748 1.80226 1.81163 1.83237 1.83474 1.86061 1.89672 1.93837 1.96089 1.97310 2.00207 2.02082 2.03472 2.05719 2.07424 2.11114 2.12377 2.15459 2.15887 2.17313 2.18860 2.20954 2.22920 2.30991 2.37546 2.43062 2.44115 2.44838 2.47809 2.48120 2.48656 2.49918 2.50832 2.51566 2.53052 2.54102 2.54919 2.57347 2.59395 2.61004 2.62101 2.63946 2.65340 2.69700 2.70930 2.77683 2.79854 2.81688 2.83784 2.83940 2.86550 2.86995 2.88284 2.88862 2.90624 2.93886 2.96107 2.96423 2.97932 2.99540 3.01323 3.03750 3.07012 3.08939 3.10413 3.11126 3.12895 3.16821 3.25652 3.29161 3.36453 3.40775 3.44484 3.58223 3.59831 3.63663 3.76998 3.77831 3.78220 3.79608 3.80941 3.82052 3.83224 3.91441 3.97147 3.99719 4.03445 4.15004 4.85679 4.96942 4.98088 5.02645 5.03697 5.05026 5.09179 5.12775 5.13914 5.23130 5.23572 5.48753 5.51083 5.79368 7.28396 7.95708 13.94485 14.00632 14.08998 17.35510 17.45796 17.48175 23.84242 23.89483 23.91346 23.92638 23.94920 35.60811 49.88327 49.89871 49.91722 50.03743 163.39612 189.14954 1-A. 1.3506 -0.9283 0.9501 1.8943 -72.0098 -78.3102 -94.4270 -1.3783 -14.0246 -4.8002 9.5725 3.2721 -12.8447 -1.3783 -14.0246 -4.8002 54.0074 4.9308 0.8647 -11.0036 0.8758 42.7553 -0.2459 8.6201 -9.2425 -3.5693 -1881.0133 -674.3613 -583.7465 -62.5916 -63.4349 24.4248 -18.5058 -58.7008 -17.8899 -468.1082 -462.6629 -196.7846 4.2847 -1.2584 2.0491 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.0965609999999 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.4888,-1.5191,-.4327;1.0789,.3671,.3294;.3345,1.522,-.4814;2.5882,.497,-.1862;.841,.5221,1.7913;-2.8311,-.9887,-.9013;-2.3036,.2808,.9039;-1.0687,-1.7706,.5429;-2.156,-.7967,.1156;.2209,1.5728,-1.9301;3.6898,-.178,.4883;-3.1762,1.3875,.5372;-1.3823,-2.7835,.2921;-.8342,-1.714,1.6052;-1.6508,.4174,1.6646;-.4037,.7511,-2.2835;1.2094,1.5323,-2.3908;-.2564,2.5255,-2.1506;4.5815,.0795,-.0794;3.5393,-1.2593,.4762;3.7757,.1847,1.5133;-2.8469,1.8487,-.3989;-3.1447,2.1308,1.3327;-4.2039,1.0408,.4124; 0.000000 2.118287 0.000000 3.045476 1.595431 0.000000 2.921188 1.600292 2.493439 0.000000 3.039181 1.489148 2.534111 2.638931 0.000000 3.394496 4.317539 4.062192 5.664651 4.797567 0.000000 3.581051 3.432025 3.227943 5.016523 3.276291 2.269099 0.000000 1.854969 3.037694 3.722859 4.364277 3.234414 2.408965 2.421463 0.000000 2.795969 3.444542 3.454813 4.926744 3.678204 1.235555 1.343276 1.520946 0.000000 3.445892 2.700954 1.453964 3.130925 3.916252 4.115234 4.009286 4.354015 3.930567 0.000000 3.590771 2.671992 3.884441 1.457433 3.209951 6.716477 6.025345 5.018269 5.890308 4.576828 0.000000 4.777182 4.380628 3.657961 5.877502 4.296426 2.799115 1.456257 3.796724 2.447346 4.202659 7.042410 0.000000 2.371724 3.998202 4.699346 5.172622 4.256451 2.597043 3.257814 1.089651 2.139456 5.146521 5.705596 4.547080 0.000000 2.437504 3.101407 4.023936 4.450948 2.800157 3.285761 2.574934 1.089325 2.192646 4.941158 4.906497 4.030516 1.780023 0.000000 3.567467 3.039137 3.125225 4.626158 2.497204 3.155012 1.011635 2.526722 2.031965 4.214256 5.500973 2.130438 3.493132 2.283300 0.000000 3.061947 3.028632 2.094426 3.662607 4.266744 3.290858 3.740379 3.845703 3.349865 1.091043 5.030186 4.006019 4.481602 4.624257 4.153758 0.000000 3.696551 2.962166 2.100302 2.798855 4.318136 4.989944 4.976207 4.970447 4.799151 1.091286 4.167422 5.275168 5.704483 5.539213 5.086236 1.795455 0.000000 4.457106 3.548567 2.035277 4.008244 4.555958 4.532097 4.308146 5.135324 4.447620 1.088166 5.463156 4.128508 5.951538 5.693317 4.576479 1.785514 1.786826 0.000000 4.408022 3.538112 4.503283 2.039305 4.205569 7.534144 6.957896 5.977864 6.797042 4.966842 1.087968 7.891312 6.625840 5.948478 6.480540 5.491882 4.338737 5.803317 0.000000 3.193678 2.953088 4.350151 2.104245 3.490544 6.523301 6.057657 4.636829 5.725492 4.982246 1.091750 7.218572 5.155575 4.539778 5.582254 5.215791 4.630479 5.969309 1.785211 0.000000 4.182552 2.950848 4.196321 2.096632 2.967048 7.131396 6.110499 5.313450 6.172660 5.140036 1.090690 7.122332 6.075064 4.986425 5.433563 5.674790 4.862552 5.929726 1.788102 1.793509 0.000000 4.740274 4.258787 3.199208 5.604755 4.489692 2.881590 2.109681 4.141020 2.782108 3.439817 6.900997 1.094252 4.907144 4.556340 2.781553 3.275029 4.530040 3.199588 7.642868 7.156087 7.091111 0.000000 5.444317 4.685660 3.970679 6.151645 4.322489 3.849709 2.076930 4.489319 3.321011 4.720609 7.263211 1.089095 5.323472 4.493902 2.297264 4.742694 5.760234 4.542154 8.117620 7.543380 7.191038 1.779469 0.000000 5.411880 5.326189 4.650561 6.840116 5.255561 2.780141 2.104777 4.213058 2.767344 5.034848 7.987619 1.091799 4.754047 4.512886 2.911107 4.668353 6.115816 4.935229 8.851496 8.077872 8.100488 1.775507 1.776767 0.000000 C5H12NO4PS 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 0 201.0965609999999 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.4493,-1.4335,-.7549;1.1027,.2643,.3302;.3838,1.568,-.2434;2.6096,.446,-.177;.8853,.1547,1.7993;-2.8585,-.7371,-1.0652;-2.2745,.165,.9333;-1.1043,-1.8178,.183;-2.1671,-.7532,-.0414;.2561,1.8868,-1.6563;3.6981,-.3707,.3447;-3.1181,1.3432,.7895;-1.4502,-2.7587,-.244;-.8567,-1.9634,1.2338;-1.6097,.1421,1.6955;-.3961,1.1609,-2.1441;1.2379,1.9049,-2.1324;-.1954,2.8763,-1.691;4.5907,-.0374,-.1805;3.5158,-1.4269,.1372;3.8056,-.2046,1.4173;-2.7856,1.9593,-.0515;-3.0562,1.9268,1.7069;-4.1568,1.053,.6198; 1.1568246 0.5142739 0.4667796 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= 364 364 364 364 364 MxSgAt= 24 MxSgA2= 24. 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= 352 RedAO= T EigKep= 2.11D-05 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 364 364 364 364 364 MxSgAt= 24 MxSgA2= 24. 1 5.31353290e-01 -3.65240841e-01 3.73785316e-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 16 15 8 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.005723031 -0.010665565 -0.005018438 -0.001756345 -0.001620625 -0.004776473 -0.001798374 0.005350867 0.006536637 -0.000317402 0.005782672 -0.003888801 -0.000016761 0.003607958 0.011219001 -0.006706846 0.000031120 -0.016878390 -0.000997010 0.001270701 0.004737080 -0.003583857 -0.005106824 0.004109814 0.004010607 -0.003543391 0.010560556 -0.000849682 0.001913925 -0.014077862 0.011757010 -0.005587375 0.005014812 -0.005179339 0.006595053 0.000380813 -0.000631228 0.000020095 -0.001535421 0.000181942 0.001539230 0.000654904 0.001654200 -0.000337188 0.001574032 -0.000859364 -0.001486362 0.001289112 0.002308966 0.000279863 0.001393873 -0.001503165 0.000957570 0.001029770 0.000336639 0.001242841 -0.001590630 -0.001413569 -0.001101368 -0.000951419 -0.001152982 0.001521660 0.001193910 0.001801040 0.000176747 -0.001740433 -0.000319433 0.000980372 0.002157283 -0.000688078 -0.001821975 -0.001393729 0.016878390 0.004623500 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1293.29562452472 -1293.29565385002 -0.000029325304 -1293.29565413795 -0.000000287926 -1293.29565415584 -0.000000017888 -1293.29565417461 -0.000000018774 -1293.29565417527 -0.000000000658 -1293.29565417538 -0.000000000109 -1293.29565417547 -0.000000000096 -1293.29565418 8 1.290034669578e+03 -5.169791322576e+03 1.529970544492e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246454940 LenY= 4246322003 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) PT37814.300S 2024-05-16T19:51:38.000 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 S P O O O O N C C C C C H H H H H H H H H H H H -0.020073 0.246871 -0.148330 -0.220784 -0.373283 -0.426483 -0.171952 -0.468525 -0.024662 -0.312134 -0.293187 -0.288551 0.259063 0.262404 0.322766 0.204619 0.190110 0.185158 0.187176 0.182615 0.194192 0.177247 0.164234 0.171508 -0.00000 -88.87216 -77.20039 -19.17205 -19.16926 -19.10887 -19.10249 -14.34771 -10.28641 -10.23050 -10.22808 -10.22112 -10.19725 -7.95869 -6.68220 -5.92227 -5.91897 -5.91255 -4.84459 -4.84390 -4.84267 -1.09965 -1.05174 -1.05044 -0.99315 -0.93349 -0.81250 -0.74384 -0.72187 -0.70943 -0.67302 -0.59425 -0.57904 -0.53187 -0.52381 -0.49934 -0.48923 -0.48419 -0.46807 -0.46338 -0.45440 -0.44997 -0.43197 -0.42501 -0.41620 -0.39734 -0.38866 -0.37576 -0.36398 -0.35673 -0.34137 -0.32769 -0.32253 -0.31494 -0.28650 -0.27264 -0.26308 -0.02903 -0.01361 0.01156 0.01317 0.01579 0.01949 0.03474 0.03759 0.04176 0.04738 0.05261 0.05332 0.06265 0.06592 0.06774 0.07824 0.08232 0.08511 0.08868 0.09348 0.09603 0.10154 0.10536 0.11020 0.11274 0.12127 0.12811 0.13505 0.13841 0.14408 0.15030 0.15412 0.16132 0.16263 0.16814 0.18123 0.18231 0.18707 0.19772 0.20149 0.20481 0.20930 0.21528 0.21693 0.22266 0.22476 0.23227 0.24517 0.25145 0.25488 0.26259 0.27210 0.27408 0.28144 0.28199 0.28715 0.29244 0.30036 0.30265 0.30387 0.31441 0.31775 0.32415 0.32524 0.32830 0.34055 0.34590 0.34992 0.35790 0.37441 0.38379 0.39403 0.40126 0.41313 0.42707 0.43674 0.43840 0.45613 0.46166 0.46960 0.49178 0.49282 0.51880 0.52426 0.53367 0.53987 0.54735 0.57803 0.58233 0.59761 0.60887 0.62350 0.63127 0.63995 0.64616 0.64900 0.66647 0.67357 0.67626 0.69338 0.69805 0.70696 0.71792 0.72902 0.73215 0.74063 0.75894 0.78245 0.79042 0.80009 0.83600 0.85425 0.86263 0.88898 0.90299 0.91523 0.94122 0.94586 0.94658 0.98809 1.00204 1.02244 1.03090 1.03961 1.05005 1.07255 1.08777 1.09435 1.11218 1.12896 1.15385 1.16276 1.17190 1.17482 1.19366 1.20037 1.21377 1.22462 1.23776 1.24884 1.25567 1.29044 1.32169 1.33003 1.36330 1.39217 1.41176 1.44109 1.45605 1.47723 1.50994 1.52504 1.54068 1.54954 1.55984 1.56187 1.56725 1.58335 1.58907 1.59463 1.61309 1.61965 1.62493 1.65612 1.66103 1.67154 1.67877 1.69168 1.70909 1.71883 1.72692 1.74148 1.74930 1.76819 1.77451 1.78579 1.80439 1.82320 1.85437 1.87461 1.88552 1.91090 1.93269 1.95698 1.98647 2.00766 2.01832 2.05089 2.07505 2.11275 2.11958 2.14310 2.15313 2.16359 2.17973 2.19835 2.24103 2.28745 2.35843 2.43133 2.43815 2.44231 2.48096 2.48394 2.48875 2.49726 2.50986 2.51681 2.53577 2.53930 2.55447 2.57478 2.58191 2.61063 2.61565 2.62388 2.65597 2.68992 2.71981 2.75770 2.78543 2.80828 2.83271 2.84153 2.84833 2.86457 2.87076 2.87811 2.89564 2.92535 2.93880 2.94869 2.95678 2.99671 3.00307 3.02850 3.06144 3.06310 3.07927 3.08378 3.11679 3.17937 3.23078 3.24188 3.33928 3.37507 3.42885 3.56372 3.56923 3.62330 3.76525 3.77720 3.79068 3.79073 3.80609 3.81509 3.82039 3.90002 3.97784 3.98736 4.00974 4.13348 4.84079 4.94327 4.97948 5.02339 5.04672 5.06332 5.08470 5.10050 5.12946 5.21647 5.22319 5.44936 5.47377 5.77294 7.27235 7.94305 13.94296 14.00074 14.07821 17.34070 17.45100 17.46639 23.83027 23.86471 23.90119 23.91175 23.93561 35.59173 49.88003 49.89545 49.91754 50.01388 163.38091 189.13296 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 S P O O O O N C C C C C H H H H H H H H H H H H 0.015029 0.159476 -0.124692 -0.226250 -0.390146 -0.457950 -0.175709 -0.483232 0.029781 -0.289606 -0.281187 -0.314073 0.258172 0.273974 0.325863 0.204784 0.196755 0.188732 0.190580 0.185769 0.196616 0.174563 0.169620 0.173130 -0.00000 1.24913728e+00 2.12040501e-01 1.20566725e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1750 0.5390 0.3065 3.2350 -81.4549 -79.2840 -92.0827 -7.8133 -12.7508 -7.0103 2.8190 4.9898 -7.8088 -7.8133 -12.7508 -7.0103 98.2836 4.5282 -8.7161 -11.3829 13.2620 39.6834 3.2996 15.1062 -4.6858 0.6661 -1982.8072 -737.2981 -551.6688 -105.1091 -68.9135 13.7174 -22.1776 -38.6184 -21.3146 -479.5010 -473.5403 -202.6711 -9.9031 -11.1205 -11.0826 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1293.2956542 6.094E-9 1.219E-5 2.70603,1.0765286,-3.7825586,-7.3433666,-7.9902869,-6.8952799 C01 [X(C5H12N1O4P1S1)] 1.2408979 0.2671014 0.0931161 -0.000002508 0.000003586 -0.000013873 0.000033153 0.000017517 -0.000014132 -0.000005860 -0.000017470 -0.000016676 -0.000034291 -0.000031495 0.000016034 0.000011582 -0.000002537 -0.000003319 -0.000004444 0.000014806 0.000008167 0.000007429 -0.000017314 -0.000005977 -0.000021113 0.000006282 0.000003354 0.000001922 0.000006014 0.000016294 0.000003770 0.000011007 0.000030673 0.000004047 -0.000006933 -0.000019420 0.000001448 0.000024007 0.000006385 -0.000001843 0.000002543 -0.000002850 -0.000000729 -0.000000478 -0.000001872 -0.000001291 0.000005980 0.000003651 -0.000002755 0.000001999 -0.000004104 -0.000006040 -0.000003393 -0.000006862 0.000003110 0.000002915 0.000001953 -0.000002598 -0.000013593 -0.000011923 -0.000004088 -0.000010120 -0.000011263 0.000003506 -0.000016212 -0.000011484 0.000002576 0.000003430 0.000012142 0.000010646 0.000005451 0.000010014 0.000004373 0.000014008 0.000015089 201.0965609999999 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.4888,-1.5191,-.4327;1.0789,.3671,.3294;.3345,1.522,-.4814;2.5882,.497,-.1862;.841,.5221,1.7913;-2.8311,-.9887,-.9013;-2.3036,.2808,.9039;-1.0687,-1.7706,.5429;-2.156,-.7967,.1156;.2209,1.5728,-1.9301;3.6898,-.178,.4883;-3.1762,1.3875,.5372;-1.3823,-2.7835,.2921;-.8342,-1.714,1.6052;-1.6508,.4174,1.6646;-.4037,.7511,-2.2835;1.2094,1.5323,-2.3908;-.2564,2.5255,-2.1506;4.5815,.0795,-.0794;3.5393,-1.2593,.4762;3.7757,.1847,1.5133;-2.8469,1.8487,-.3989;-3.1447,2.1308,1.3327;-4.2039,1.0408,.4124; Gaussian 16 GINC-HAMILTON19 APULGAR Optimization Omethoate CONF1 octanol EM64L-G16RevC.01 66 C1[X(C5H12NO4PS)] 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 0 201.0965609999999 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.4888,-1.5191,-.4327;1.0789,.3671,.3294;.3345,1.522,-.4814;2.5882,.497,-.1862;.841,.5221,1.7913;-2.8311,-.9887,-.9013;-2.3036,.2808,.9039;-1.0687,-1.7706,.5429;-2.156,-.7967,.1156;.2209,1.5728,-1.9301;3.6898,-.178,.4883;-3.1762,1.3875,.5372;-1.3823,-2.7835,.2921;-.8342,-1.714,1.6052;-1.6508,.4174,1.6646;-.4037,.7511,-2.2835;1.2094,1.5323,-2.3908;-.2564,2.5255,-2.1506;4.5815,.0795,-.0794;3.5393,-1.2593,.4762;3.7757,.1847,1.5133;-2.8469,1.8487,-.3989;-3.1447,2.1308,1.3327;-4.2039,1.0408,.4124; Optimization Omethoate CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 31 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 1 0 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G1_new2/Omethoate/gaussian/octanol/CONF1/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 1 1 2 2 2 3 4 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 2 8 3 4 5 10 11 9 9 12 15 9 13 14 16 17 18 19 20 21 22 23 24 2.1183 1.855 1.5954 1.6003 1.4891 1.454 1.4574 1.2356 1.3433 1.4563 1.0116 1.5209 1.0897 1.0893 1.091 1.0913 1.0882 1.088 1.0918 1.0907 1.0943 1.0891 1.0918 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 1 1 1 3 3 4 2 2 9 9 12 1 1 1 9 9 13 6 6 7 3 3 3 16 16 17 4 4 4 19 19 20 7 7 7 22 22 23 1 2 2 2 2 2 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 3 4 5 4 5 5 10 11 12 15 15 9 13 14 13 14 14 7 8 8 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 99.5183 109.3753 102.6546 113.6611 102.5655 110.4317 117.2929 124.6194 121.7486 121.8485 118.6022 118.2518 111.448 104.2755 108.9724 108.9548 113.2456 109.553 123.2052 121.4904 115.2936 109.9445 110.4039 105.4739 110.7169 110.0375 110.1396 105.5655 110.4491 109.9002 109.9715 110.3169 110.5288 110.8182 108.5064 110.5723 109.1782 108.6225 109.1147 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 8 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 12 12 15 15 9 9 9 15 15 15 1 1 13 13 14 14 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 2 2 2 8 8 8 3 3 3 4 4 4 10 10 10 11 11 11 9 9 9 9 12 12 12 12 12 12 9 9 9 9 9 9 3 4 5 9 13 14 10 10 10 11 11 11 16 17 18 19 20 21 6 8 6 8 22 23 24 22 23 24 6 7 6 7 6 7 -84.9954 166.6247 38.9291 68.9046 -173.7037 -56.7896 -46.1736 62.2663 -171.9757 -79.5401 166.9814 45.8188 66.5944 -55.8508 -174.8075 179.4765 60.6429 -61.5662 -6.9663 171.8564 -173.7262 5.0964 -61.0238 179.1158 59.4813 105.7806 -14.0797 -133.7142 79.5447 -99.3 -34.9776 146.1776 -157.1627 23.9925 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00071 0.00135 0.00178 0.00231 0.00400 0.00508 0.00566 0.00744 0.01693 0.02383 0.04239 0.04982 0.05952 0.06009 0.06338 0.08353 0.08362 0.08369 0.08375 0.09061 0.10231 0.10749 0.11505 0.12059 0.12242 0.12615 0.12696 0.13013 0.13283 0.13862 0.15231 0.16980 0.17230 0.17504 0.17880 0.18733 0.18780 0.18948 0.19025 0.19157 0.19591 0.20329 0.22045 0.22802 0.30841 0.32014 0.32238 0.33002 0.33644 0.33812 0.33872 0.34321 0.34350 0.34358 0.34646 0.34719 0.35315 0.35428 0.36956 0.37043 0.39107 0.43740 0.45701 0.48053 0.58604 0.74531 Angle between quadratic step and forces= 80.61 degrees. 1 2 3 0.00116637 0.00000150 0.00000000 0.00000144 0.00000000 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 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 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 4.00298 3.50538 3.01493 3.02411 2.81408 2.74759 2.75415 2.33486 2.53842 2.75193 1.91171 2.87417 2.05914 2.05853 2.06177 2.06223 2.05634 2.05596 2.06311 2.06111 2.06784 2.05809 2.06320 1.73692 1.90896 1.79166 1.98376 1.79011 1.92740 2.04715 2.17502 2.12491 2.12666 2.07000 2.06388 1.94513 1.81995 1.90193 1.90162 1.97651 1.91206 2.15034 2.12041 2.01225 1.91889 1.92691 1.84087 1.93237 1.92052 1.92230 1.84247 1.92770 1.91812 1.91936 1.92539 1.92909 1.93414 1.89379 1.92985 1.90552 1.89582 1.90441 -1.48345 2.90815 0.67944 1.20261 -3.03170 -0.99116 -0.80588 1.08675 -3.00154 -1.38824 2.91438 0.79969 1.16229 -0.97478 -3.05097 3.13246 1.05842 -1.07453 -0.12158 2.99946 -3.03209 0.08895 -1.06507 3.12616 1.03814 1.84622 -0.24574 -2.33375 1.38832 -1.73311 -0.61047 2.55128 -2.74301 0.41875 -0.00000 0.00001 -0.00001 -0.00004 -0.00000 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00006 -0.00002 -0.00015 -0.00001 -0.00011 -0.00004 0.00001 -0.00005 0.00004 -0.00002 -0.00005 -0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00004 -0.00001 0.00003 0.00008 -0.00008 -0.00008 0.00007 0.00007 -0.00001 0.00001 0.00004 0.00021 0.00002 0.00009 -0.00003 -0.00006 -0.00006 -0.00001 0.00009 0.00002 0.00001 -0.00006 0.00002 0.00003 0.00004 0.00005 0.00004 -0.00009 -0.00001 -0.00002 -0.00000 -0.00004 0.00002 0.00003 -0.00000 -0.00001 -0.00009 -0.00005 0.00012 0.00004 -0.00001 -0.00001 -0.00003 -0.00004 -0.00004 0.00034 0.00037 0.00035 -0.00073 -0.00082 -0.00077 -0.00028 -0.00019 -0.00024 0.00012 0.00018 0.00015 0.00074 0.00072 0.00075 -0.00006 -0.00024 -0.00045 -0.00063 0.00259 0.00263 0.00260 0.00300 0.00303 0.00300 0.00021 0.00039 0.00027 0.00044 0.00018 0.00035 0.00001 0.00006 -0.00002 -0.00015 -0.00001 -0.00011 -0.00004 0.00001 -0.00005 0.00004 -0.00002 -0.00005 -0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00004 -0.00001 0.00003 0.00008 -0.00008 -0.00008 0.00007 0.00007 -0.00001 0.00001 0.00004 0.00021 0.00002 0.00009 -0.00003 -0.00006 -0.00006 -0.00001 0.00009 0.00002 0.00001 -0.00006 0.00002 0.00003 0.00004 0.00005 0.00004 -0.00009 -0.00001 -0.00002 -0.00000 -0.00004 0.00002 0.00003 -0.00000 -0.00001 -0.00009 -0.00005 0.00012 0.00004 -0.00001 -0.00001 -0.00003 -0.00004 -0.00004 0.00034 0.00037 0.00035 -0.00073 -0.00082 -0.00077 -0.00028 -0.00019 -0.00024 0.00012 0.00018 0.00015 0.00074 0.00072 0.00075 -0.00006 -0.00024 -0.00045 -0.00063 0.00259 0.00263 0.00260 0.00300 0.00303 0.00300 0.00021 0.00039 0.00027 0.00044 0.00018 0.00035 4.00299 3.50544 3.01490 3.02396 2.81407 2.74748 2.75411 2.33487 2.53838 2.75197 1.91170 2.87412 2.05914 2.05853 2.06179 2.06223 2.05634 2.05595 2.06310 2.06110 2.06780 2.05808 2.06323 1.73700 1.90888 1.79158 1.98384 1.79018 1.92739 2.04716 2.17505 2.12513 2.12668 2.07008 2.06386 1.94507 1.81989 1.90192 1.90171 1.97653 1.91207 2.15028 2.12043 2.01229 1.91893 1.92697 1.84091 1.93228 1.92051 1.92228 1.84246 1.92766 1.91814 1.91940 1.92539 1.92908 1.93405 1.89374 1.92997 1.90556 1.89581 1.90440 -1.48347 2.90811 0.67940 1.20295 -3.03133 -0.99081 -0.80662 1.08593 -3.00231 -1.38852 2.91418 0.79944 1.16241 -0.97460 -3.05081 3.13320 1.05914 -1.07379 -0.12165 2.99922 -3.03255 0.08832 -1.06247 3.12879 1.04074 1.84922 -0.24271 -2.33075 1.38853 -1.73273 -0.61021 2.55172 -2.74283 0.41910 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000006 0.004229 0.001166 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.778045e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 364 A 352 A 352 556 364 56 56 1056.5101193951 24 24 24 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 -0.0251229423 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.118287 0.000000 3.045476 1.595431 0.000000 2.921188 1.600292 2.493439 0.000000 3.039181 1.489148 2.534111 2.638931 0.000000 3.394496 4.317539 4.062192 5.664651 4.797567 0.000000 3.581051 3.432025 3.227943 5.016523 3.276291 2.269099 0.000000 1.854969 3.037694 3.722859 4.364277 3.234414 2.408965 2.421463 0.000000 2.795969 3.444542 3.454813 4.926744 3.678204 1.235555 1.343276 1.520946 0.000000 3.445892 2.700954 1.453964 3.130925 3.916252 4.115234 4.009286 4.354015 3.930567 0.000000 3.590771 2.671992 3.884441 1.457433 3.209951 6.716477 6.025345 5.018269 5.890308 4.576828 0.000000 4.777182 4.380628 3.657961 5.877502 4.296426 2.799115 1.456257 3.796724 2.447346 4.202659 7.042410 0.000000 2.371724 3.998202 4.699346 5.172622 4.256451 2.597043 3.257814 1.089651 2.139456 5.146521 5.705596 4.547080 0.000000 2.437504 3.101407 4.023936 4.450948 2.800157 3.285761 2.574934 1.089325 2.192646 4.941158 4.906497 4.030516 1.780023 0.000000 3.567467 3.039137 3.125225 4.626158 2.497204 3.155012 1.011635 2.526722 2.031965 4.214256 5.500973 2.130438 3.493132 2.283300 0.000000 3.061947 3.028632 2.094426 3.662607 4.266744 3.290858 3.740379 3.845703 3.349865 1.091043 5.030186 4.006019 4.481602 4.624257 4.153758 0.000000 3.696551 2.962166 2.100302 2.798855 4.318136 4.989944 4.976207 4.970447 4.799151 1.091286 4.167422 5.275168 5.704483 5.539213 5.086236 1.795455 0.000000 4.457106 3.548567 2.035277 4.008244 4.555958 4.532097 4.308146 5.135324 4.447620 1.088166 5.463156 4.128508 5.951538 5.693317 4.576479 1.785514 1.786826 0.000000 4.408022 3.538112 4.503283 2.039305 4.205569 7.534144 6.957896 5.977864 6.797042 4.966842 1.087968 7.891312 6.625840 5.948478 6.480540 5.491882 4.338737 5.803317 0.000000 3.193678 2.953088 4.350151 2.104245 3.490544 6.523301 6.057657 4.636829 5.725492 4.982246 1.091750 7.218572 5.155575 4.539778 5.582254 5.215791 4.630479 5.969309 1.785211 0.000000 4.182552 2.950848 4.196321 2.096632 2.967048 7.131396 6.110499 5.313450 6.172660 5.140036 1.090690 7.122332 6.075064 4.986425 5.433563 5.674790 4.862552 5.929726 1.788102 1.793509 0.000000 4.740274 4.258787 3.199208 5.604755 4.489692 2.881590 2.109681 4.141020 2.782108 3.439817 6.900997 1.094252 4.907144 4.556340 2.781553 3.275029 4.530040 3.199588 7.642868 7.156087 7.091111 0.000000 5.444317 4.685660 3.970679 6.151645 4.322489 3.849709 2.076930 4.489319 3.321011 4.720609 7.263211 1.089095 5.323472 4.493902 2.297264 4.742694 5.760234 4.542154 8.117620 7.543380 7.191038 1.779469 0.000000 5.411880 5.326189 4.650561 6.840116 5.255561 2.780141 2.104777 4.213058 2.767344 5.034848 7.987619 1.091799 4.754047 4.512886 2.911107 4.668353 6.115816 4.935229 8.851496 8.077872 8.100488 1.775507 1.776767 0.000000 C5H12NO4PS 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 0 201.0965609999999 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.4493,-1.4335,-.7549;1.1027,.2643,.3302;.3838,1.568,-.2434;2.6096,.446,-.177;.8853,.1547,1.7993;-2.8585,-.7371,-1.0652;-2.2745,.165,.9333;-1.1043,-1.8178,.183;-2.1671,-.7532,-.0414;.2561,1.8868,-1.6563;3.6981,-.3707,.3447;-3.1181,1.3432,.7895;-1.4502,-2.7587,-.244;-.8567,-1.9634,1.2338;-1.6097,.1421,1.6955;-.3961,1.1609,-2.1441;1.2379,1.9049,-2.1324;-.1954,2.8763,-1.691;4.5907,-.0374,-.1805;3.5158,-1.4269,.1372;3.8056,-.2046,1.4173;-2.7856,1.9593,-.0515;-3.0562,1.9268,1.7069;-4.1568,1.053,.6198; 1.1568246 0.5142739 0.4667796 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= 352 RedAO= T EigKep= 2.11D-05 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 364 364 364 364 364 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1293.29565417544 -1293.29565418 1 1.290034666857e+03 -5.169791314058e+03 1.529970538695e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246454940 LenY= 4246322003 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= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7419 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1957706771. 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= 62128 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 2.21D-14 1.33D-09 XBig12= 9.48D+01 3.08D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 2.21D-14 1.33D-09 XBig12= 2.24D+01 4.51D-01. 72 vectors produced by pass 2 Test12= 2.21D-14 1.33D-09 XBig12= 1.71D-01 4.94D-02. 72 vectors produced by pass 3 Test12= 2.21D-14 1.33D-09 XBig12= 8.67D-04 3.27D-03. 72 vectors produced by pass 4 Test12= 2.21D-14 1.33D-09 XBig12= 3.88D-06 1.33D-04. 60 vectors produced by pass 5 Test12= 2.21D-14 1.33D-09 XBig12= 5.74D-09 5.76D-06. 18 vectors produced by pass 6 Test12= 2.21D-14 1.33D-09 XBig12= 6.42D-12 3.35D-07. 3 vectors produced by pass 7 Test12= 2.21D-14 1.33D-09 XBig12= 8.63D-15 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 441 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.669 -0.477 156.351 4.398 8.098 154.717 171.722 3.063 170.191 4.079 14.239 181.493 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT11229S 2024-05-16T19:59:40.000 -88.87216 -77.20039 -19.17205 -19.16926 -19.10887 -19.10249 -14.34771 -10.28641 -10.23050 -10.22808 -10.22112 -10.19725 -7.95869 -6.68220 -5.92227 -5.91897 -5.91255 -4.84459 -4.84390 -4.84267 -1.09965 -1.05174 -1.05044 -0.99315 -0.93349 -0.81250 -0.74384 -0.72187 -0.70943 -0.67302 -0.59425 -0.57904 -0.53187 -0.52381 -0.49934 -0.48923 -0.48419 -0.46807 -0.46338 -0.45440 -0.44997 -0.43197 -0.42501 -0.41620 -0.39734 -0.38866 -0.37576 -0.36398 -0.35673 -0.34137 -0.32769 -0.32253 -0.31494 -0.28650 -0.27264 -0.26308 -0.02903 -0.01361 0.01156 0.01317 0.01579 0.01949 0.03474 0.03759 0.04176 0.04738 0.05261 0.05332 0.06265 0.06592 0.06774 0.07824 0.08232 0.08511 0.08868 0.09348 0.09603 0.10154 0.10536 0.11020 0.11274 0.12127 0.12811 0.13505 0.13841 0.14408 0.15030 0.15412 0.16132 0.16263 0.16814 0.18123 0.18231 0.18707 0.19772 0.20149 0.20481 0.20930 0.21528 0.21693 0.22266 0.22476 0.23227 0.24517 0.25145 0.25488 0.26259 0.27210 0.27408 0.28144 0.28199 0.28715 0.29244 0.30036 0.30265 0.30387 0.31441 0.31775 0.32415 0.32524 0.32830 0.34055 0.34590 0.34992 0.35790 0.37441 0.38379 0.39403 0.40126 0.41313 0.42707 0.43674 0.43840 0.45613 0.46166 0.46960 0.49178 0.49282 0.51880 0.52426 0.53367 0.53987 0.54735 0.57803 0.58233 0.59761 0.60887 0.62350 0.63127 0.63995 0.64616 0.64900 0.66647 0.67357 0.67626 0.69338 0.69805 0.70696 0.71792 0.72902 0.73215 0.74063 0.75894 0.78245 0.79042 0.80009 0.83600 0.85425 0.86263 0.88898 0.90299 0.91523 0.94122 0.94586 0.94658 0.98809 1.00204 1.02244 1.03090 1.03961 1.05005 1.07255 1.08777 1.09435 1.11218 1.12896 1.15385 1.16276 1.17190 1.17482 1.19366 1.20037 1.21377 1.22462 1.23776 1.24884 1.25567 1.29044 1.32169 1.33003 1.36330 1.39217 1.41176 1.44109 1.45605 1.47723 1.50994 1.52504 1.54068 1.54954 1.55984 1.56187 1.56725 1.58336 1.58907 1.59463 1.61309 1.61965 1.62493 1.65612 1.66103 1.67154 1.67877 1.69168 1.70909 1.71883 1.72692 1.74148 1.74930 1.76819 1.77451 1.78579 1.80439 1.82320 1.85437 1.87461 1.88552 1.91090 1.93269 1.95698 1.98647 2.00766 2.01832 2.05089 2.07505 2.11275 2.11958 2.14310 2.15313 2.16359 2.17973 2.19835 2.24103 2.28745 2.35843 2.43133 2.43815 2.44231 2.48096 2.48394 2.48875 2.49726 2.50986 2.51681 2.53577 2.53930 2.55447 2.57478 2.58191 2.61063 2.61565 2.62388 2.65597 2.68992 2.71981 2.75770 2.78543 2.80828 2.83271 2.84152 2.84833 2.86457 2.87076 2.87811 2.89564 2.92535 2.93880 2.94869 2.95678 2.99671 3.00307 3.02850 3.06144 3.06310 3.07927 3.08378 3.11679 3.17937 3.23078 3.24188 3.33928 3.37507 3.42885 3.56372 3.56923 3.62330 3.76525 3.77720 3.79068 3.79073 3.80609 3.81509 3.82039 3.90002 3.97784 3.98736 4.00974 4.13348 4.84079 4.94327 4.97948 5.02339 5.04672 5.06332 5.08470 5.10050 5.12946 5.21647 5.22319 5.44936 5.47377 5.77294 7.27235 7.94305 13.94296 14.00074 14.07821 17.34070 17.45100 17.46639 23.83027 23.86471 23.90119 23.91175 23.93561 35.59173 49.88003 49.89545 49.91754 50.01388 163.38091 189.13296 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 S P O O O O N C C C C C H H H H H H H H H H H H 0.015030 0.159476 -0.124692 -0.226250 -0.390146 -0.457949 -0.175710 -0.483232 0.029781 -0.289606 -0.281187 -0.314073 0.258172 0.273974 0.325863 0.204784 0.196755 0.188732 0.190580 0.185769 0.196616 0.174563 0.169620 0.173130 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S P O O O O N C C C C C 0.015030 0.159476 -0.124692 -0.226250 -0.390146 -0.457949 0.150154 0.048914 0.029781 0.300666 0.291778 0.203239 -0.00000 1.24913767e+00 2.12041057e-01 1.20563332e-01 1.68668898e+02 -4.76838461e-01 1.56351146e+02 4.39767525e+00 8.09838041e+00 1.54717169e+02 -19.4285 -11.0329 0.0020 0.0024 0.0027 15.7366 33.3651 35.6391 58.9899 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.7745 33.9474 58.8083 71.8891 83.5778 95.9588 109.2863 123.1848 137.3837 144.9996 181.3242 210.2428 238.8508 269.0511 291.3271 302.3457 375.6227 406.7615 431.1154 447.8790 526.7787 535.9735 608.0140 683.6653 736.9713 789.3522 796.5627 885.8826 923.0153 1014.3714 1044.8658 1073.3632 1147.3586 1169.4103 1169.9024 1170.8657 1190.0300 1192.6205 1194.3447 1210.2381 1271.3431 1322.7978 1452.4586 1463.7642 1473.3091 1475.4584 1477.1925 1480.1621 1482.2299 1484.1555 1485.7597 1491.0060 1566.1719 1667.8707 3033.7947 3048.1899 3048.6906 3089.1370 3096.0837 3132.5305 3133.3276 3142.6677 3151.6729 3157.0361 3161.0898 3589.9592 5.8032 4.3931 2.6916 2.4354 2.1366 1.3387 1.1370 1.5516 2.9934 4.0851 3.7084 4.6155 5.8978 3.5829 6.7300 7.6916 10.7999 6.9103 2.6597 7.3450 11.8502 1.7351 2.2605 5.2653 8.3272 5.9889 8.1773 2.1477 2.3296 11.4250 10.0080 3.2730 1.3030 1.2381 1.1987 1.2515 1.4526 1.3210 1.7024 6.6799 1.3062 1.8065 1.1963 1.1133 1.0423 1.1305 1.1167 1.0529 1.0438 1.0484 1.0457 1.0701 1.9476 7.0933 1.0381 1.0294 1.0296 1.0584 1.1008 1.1088 1.1095 1.1032 1.1102 1.1069 1.1074 1.0799 0.0035 0.0030 0.0055 0.0074 0.0088 0.0073 0.0080 0.0139 0.0333 0.0506 0.0718 0.1202 0.1982 0.1528 0.3365 0.4143 0.8978 0.6736 0.2913 0.8681 1.9375 0.2937 0.4924 1.4500 2.6647 2.1986 3.0570 0.9931 1.1694 6.9263 6.4375 2.2217 1.0107 0.9975 0.9666 1.0109 1.2120 1.1071 1.4308 5.7645 1.2439 1.8624 1.4870 1.4055 1.3331 1.4500 1.4356 1.3591 1.3512 1.3607 1.3600 1.4016 2.8147 11.6257 5.6295 5.6351 5.6380 5.9506 6.2172 6.4103 6.4177 6.4195 6.4973 6.4999 6.5198 8.1999 13.6796 10.3165 1.6585 12.8061 9.7585 2.5719 3.0867 4.0769 5.1754 17.5069 3.6620 5.9829 14.0471 18.1475 18.5284 6.6193 27.7162 84.6061 3.7861 16.4458 187.3393 208.4834 33.5301 29.5226 293.1811 0.5754 162.7028 0.3145 5.6781 701.6211 204.5100 13.7487 3.8319 2.2758 16.9536 2.1647 33.4367 22.3352 9.5344 343.7562 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AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.4888,-1.5191,-.4327;1.0789,.3671,.3294;.3345,1.522,-.4814;2.5882,.497,-.1862;.841,.5221,1.7913;-2.8311,-.9887,-.9013;-2.3036,.2808,.9039;-1.0687,-1.7706,.5429;-2.156,-.7967,.1156;.2209,1.5728,-1.9301;3.6898,-.178,.4883;-3.1762,1.3875,.5372;-1.3823,-2.7835,.2921;-.8342,-1.714,1.6052;-1.6508,.4174,1.6646;-.4037,.7511,-2.2835;1.2094,1.5323,-2.3908;-.2564,2.5255,-2.1506;4.5815,.0795,-.0794;3.5393,-1.2593,.4762;3.7757,.1847,1.5133;-2.8469,1.8487,-.3989;-3.1447,2.1308,1.3327;-4.2039,1.0408,.4124; Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C5H12NO4PS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.0965609999999 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.4888,-1.5191,-.4327;1.0789,.3671,.3294;.3345,1.522,-.4814;2.5882,.497,-.1862;.841,.5221,1.7913;-2.8311,-.9887,-.9013;-2.3036,.2808,.9039;-1.0687,-1.7706,.5429;-2.156,-.7967,.1156;.2209,1.5728,-1.9301;3.6898,-.178,.4883;-3.1762,1.3875,.5372;-1.3823,-2.7835,.2921;-.8342,-1.714,1.6052;-1.6508,.4174,1.6646;-.4037,.7511,-2.2835;1.2094,1.5323,-2.3908;-.2564,2.5255,-2.1506;4.5815,.0795,-.0794;3.5393,-1.2593,.4762;3.7757,.1847,1.5133;-2.8469,1.8487,-.3989;-3.1447,2.1308,1.3327;-4.2039,1.0408,.4124; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Omethoate/gaussian/octanol/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Omethoate CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 31 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 1 0 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 364 A 352 A 352 556 364 56 56 1056.5101193951 24 24 24 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 -0.0251229423 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.118287 0.000000 3.045476 1.595431 0.000000 2.921188 1.600292 2.493439 0.000000 3.039181 1.489148 2.534111 2.638931 0.000000 3.394496 4.317539 4.062192 5.664651 4.797567 0.000000 3.581051 3.432025 3.227943 5.016523 3.276291 2.269099 0.000000 1.854969 3.037694 3.722859 4.364277 3.234414 2.408965 2.421463 0.000000 2.795969 3.444542 3.454813 4.926744 3.678204 1.235555 1.343276 1.520946 0.000000 3.445892 2.700954 1.453964 3.130925 3.916252 4.115234 4.009286 4.354015 3.930567 0.000000 3.590771 2.671992 3.884441 1.457433 3.209951 6.716477 6.025345 5.018269 5.890308 4.576828 0.000000 4.777182 4.380628 3.657961 5.877502 4.296426 2.799115 1.456257 3.796724 2.447346 4.202659 7.042410 0.000000 2.371724 3.998202 4.699346 5.172622 4.256451 2.597043 3.257814 1.089651 2.139456 5.146521 5.705596 4.547080 0.000000 2.437504 3.101407 4.023936 4.450948 2.800157 3.285761 2.574934 1.089325 2.192646 4.941158 4.906497 4.030516 1.780023 0.000000 3.567467 3.039137 3.125225 4.626158 2.497204 3.155012 1.011635 2.526722 2.031965 4.214256 5.500973 2.130438 3.493132 2.283300 0.000000 3.061947 3.028632 2.094426 3.662607 4.266744 3.290858 3.740379 3.845703 3.349865 1.091043 5.030186 4.006019 4.481602 4.624257 4.153758 0.000000 3.696551 2.962166 2.100302 2.798855 4.318136 4.989944 4.976207 4.970447 4.799151 1.091286 4.167422 5.275168 5.704483 5.539213 5.086236 1.795455 0.000000 4.457106 3.548567 2.035277 4.008244 4.555958 4.532097 4.308146 5.135324 4.447620 1.088166 5.463156 4.128508 5.951538 5.693317 4.576479 1.785514 1.786826 0.000000 4.408022 3.538112 4.503283 2.039305 4.205569 7.534144 6.957896 5.977864 6.797042 4.966842 1.087968 7.891312 6.625840 5.948478 6.480540 5.491882 4.338737 5.803317 0.000000 3.193678 2.953088 4.350151 2.104245 3.490544 6.523301 6.057657 4.636829 5.725492 4.982246 1.091750 7.218572 5.155575 4.539778 5.582254 5.215791 4.630479 5.969309 1.785211 0.000000 4.182552 2.950848 4.196321 2.096632 2.967048 7.131396 6.110499 5.313450 6.172660 5.140036 1.090690 7.122332 6.075064 4.986425 5.433563 5.674790 4.862552 5.929726 1.788102 1.793509 0.000000 4.740274 4.258787 3.199208 5.604755 4.489692 2.881590 2.109681 4.141020 2.782108 3.439817 6.900997 1.094252 4.907144 4.556340 2.781553 3.275029 4.530040 3.199588 7.642868 7.156087 7.091111 0.000000 5.444317 4.685660 3.970679 6.151645 4.322489 3.849709 2.076930 4.489319 3.321011 4.720609 7.263211 1.089095 5.323472 4.493902 2.297264 4.742694 5.760234 4.542154 8.117620 7.543380 7.191038 1.779469 0.000000 5.411880 5.326189 4.650561 6.840116 5.255561 2.780141 2.104777 4.213058 2.767344 5.034848 7.987619 1.091799 4.754047 4.512886 2.911107 4.668353 6.115816 4.935229 8.851496 8.077872 8.100488 1.775507 1.776767 0.000000 C5H12NO4PS 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 0 201.0965609999999 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.4493,-1.4335,-.7549;1.1027,.2643,.3302;.3838,1.568,-.2434;2.6096,.446,-.177;.8853,.1547,1.7993;-2.8585,-.7371,-1.0652;-2.2745,.165,.9333;-1.1043,-1.8178,.183;-2.1671,-.7532,-.0414;.2561,1.8868,-1.6563;3.6981,-.3707,.3447;-3.1181,1.3432,.7895;-1.4502,-2.7587,-.244;-.8567,-1.9634,1.2338;-1.6097,.1421,1.6955;-.3961,1.1609,-2.1441;1.2379,1.9049,-2.1324;-.1954,2.8763,-1.691;4.5907,-.0374,-.1805;3.5158,-1.4269,.1372;3.8056,-.2046,1.4173;-2.7856,1.9593,-.0515;-3.0562,1.9268,1.7069;-4.1568,1.053,.6198; 1.1568246 0.5142739 0.4667796 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= 352 RedAO= T EigKep= 2.11D-05 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 364 364 364 364 364 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1293.29565417542 -1293.29565418 1 1.290034671571e+03 -5.169791315390e+03 1.529970535313e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246454940 LenY= 4246322003 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. PT243.100S 2024-05-16T19:59:52.000 -88.87216 -77.20039 -19.17205 -19.16926 -19.10887 -19.10249 -14.34771 -10.28641 -10.23050 -10.22808 -10.22112 -10.19725 -7.95869 -6.68220 -5.92227 -5.91897 -5.91255 -4.84459 -4.84390 -4.84267 -1.09965 -1.05174 -1.05044 -0.99315 -0.93349 -0.81250 -0.74384 -0.72187 -0.70943 -0.67302 -0.59425 -0.57904 -0.53187 -0.52381 -0.49934 -0.48923 -0.48419 -0.46807 -0.46338 -0.45440 -0.44997 -0.43197 -0.42501 -0.41620 -0.39734 -0.38866 -0.37576 -0.36398 -0.35673 -0.34137 -0.32769 -0.32253 -0.31494 -0.28650 -0.27264 -0.26308 -0.02903 -0.01361 0.01156 0.01317 0.01579 0.01949 0.03474 0.03759 0.04176 0.04738 0.05261 0.05332 0.06265 0.06592 0.06774 0.07824 0.08232 0.08511 0.08868 0.09348 0.09603 0.10154 0.10536 0.11020 0.11274 0.12127 0.12811 0.13505 0.13841 0.14408 0.15030 0.15412 0.16132 0.16263 0.16814 0.18123 0.18231 0.18707 0.19772 0.20149 0.20481 0.20930 0.21528 0.21693 0.22266 0.22476 0.23227 0.24517 0.25145 0.25488 0.26259 0.27210 0.27408 0.28144 0.28199 0.28715 0.29244 0.30036 0.30265 0.30387 0.31441 0.31775 0.32415 0.32524 0.32830 0.34055 0.34590 0.34992 0.35790 0.37441 0.38379 0.39403 0.40126 0.41313 0.42707 0.43674 0.43840 0.45613 0.46166 0.46960 0.49178 0.49282 0.51880 0.52426 0.53367 0.53987 0.54735 0.57803 0.58233 0.59761 0.60887 0.62350 0.63127 0.63995 0.64616 0.64900 0.66647 0.67357 0.67626 0.69338 0.69805 0.70696 0.71792 0.72902 0.73215 0.74063 0.75894 0.78245 0.79042 0.80009 0.83600 0.85425 0.86263 0.88898 0.90299 0.91523 0.94122 0.94586 0.94658 0.98809 1.00204 1.02244 1.03090 1.03961 1.05005 1.07255 1.08777 1.09435 1.11218 1.12896 1.15385 1.16276 1.17190 1.17482 1.19366 1.20037 1.21377 1.22462 1.23776 1.24884 1.25567 1.29044 1.32169 1.33003 1.36330 1.39217 1.41176 1.44109 1.45605 1.47723 1.50994 1.52504 1.54068 1.54954 1.55984 1.56187 1.56725 1.58336 1.58907 1.59463 1.61309 1.61965 1.62493 1.65612 1.66103 1.67154 1.67877 1.69168 1.70909 1.71883 1.72692 1.74148 1.74930 1.76819 1.77451 1.78579 1.80439 1.82320 1.85437 1.87461 1.88552 1.91090 1.93269 1.95698 1.98647 2.00766 2.01832 2.05089 2.07505 2.11275 2.11958 2.14310 2.15313 2.16359 2.17973 2.19835 2.24103 2.28745 2.35843 2.43133 2.43815 2.44231 2.48096 2.48394 2.48875 2.49726 2.50986 2.51681 2.53577 2.53930 2.55447 2.57478 2.58191 2.61063 2.61565 2.62388 2.65597 2.68992 2.71981 2.75770 2.78543 2.80828 2.83271 2.84153 2.84833 2.86457 2.87076 2.87811 2.89564 2.92535 2.93880 2.94869 2.95678 2.99671 3.00307 3.02850 3.06144 3.06310 3.07927 3.08378 3.11679 3.17937 3.23078 3.24188 3.33928 3.37507 3.42885 3.56372 3.56923 3.62330 3.76525 3.77720 3.79068 3.79073 3.80609 3.81509 3.82039 3.90002 3.97784 3.98736 4.00974 4.13348 4.84079 4.94327 4.97948 5.02339 5.04672 5.06332 5.08470 5.10050 5.12946 5.21647 5.22319 5.44936 5.47377 5.77294 7.27235 7.94305 13.94296 14.00074 14.07821 17.34070 17.45100 17.46639 23.83027 23.86471 23.90119 23.91175 23.93561 35.59173 49.88003 49.89545 49.91754 50.01388 163.38091 189.13296 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 S P O O O O N C C C C C H H H H H H H H H H H H 0.015029 0.159476 -0.124692 -0.226251 -0.390145 -0.457950 -0.175709 -0.483232 0.029781 -0.289606 -0.281187 -0.314073 0.258172 0.273974 0.325863 0.204784 0.196755 0.188732 0.190580 0.185769 0.196616 0.174563 0.169620 0.173130 -0.00000 3.1750 0.5390 0.3065 3.2350 -81.4549 -79.2840 -92.0827 -7.8133 -12.7508 -7.0104 2.8190 4.9898 -7.8088 -7.8133 -12.7508 -7.0104 98.2836 4.5282 -8.7161 -11.3829 13.2620 39.6835 3.2996 15.1062 -4.6858 0.6661 -1982.8072 -737.2981 -551.6687 -105.1092 -68.9135 13.7174 -22.1776 -38.6184 -21.3146 -479.5010 -473.5403 -202.6711 -9.9031 -11.1205 -11.0826 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON19 APULGAR 2024-05-16T00:00:00.000 0 Wavefunction Omethoate CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1293.2956542 RMSD=7.297e-09 Dipole=1.2408975,0.267102,0.0931191 Quadrupole=2.7060246,1.0765272,-3.7825519,-7.3433716,-7.9902879,-6.8952801 PG=C01 [X(C5H12N1O4P1S1)] 0 0.4887770441 -1.5191330417 -0.4327024354 0 1.0788767215 0.3671471428 0.329444807 0 0.3345051293 1.5220421435 -0.481436107 0 2.5882474508 0.4969996846 -0.1861851073 0 0.8409759981 0.5220614039 1.7912811118 0 -2.8311187979 -0.9887258151 -0.9012812066 0 -2.3036229911 0.2808181958 0.9039376101 0 -1.0687212736 -1.770567712 0.542945059 0 -2.1560204856 -0.7967090153 0.1155609196 0 0.2209454948 1.572846104 -1.9300681205 0 3.6898328302 -0.1780204298 0.4883276081 0 -3.1761809432 1.3875472969 0.5372251266 0 -1.3823112698 -2.7835323499 0.2921414257 0 -0.834214889 -1.7140055683 1.6052238299 0 -1.6508167715 0.4174484768 1.6645834101 0 -0.4036725346 0.7510543175 -2.2834601596 0 1.2093538625 1.532256353 -2.3908354184 0 -0.256412805 2.5255204898 -2.1506272173 0 4.5814925376 0.079465441 -0.0794027327 0 3.5393493852 -1.2592817005 0.4761787525 0 3.7756519725 0.1847111902 1.5133474122 0 -2.8469133308 1.8486884783 -0.3988941249 0 -3.1446874338 2.1308056836 1.332651922 0 -4.2038922628 1.040754235 0.4124487182 Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C5H12NO4PS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.0965609999999 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.4888,-1.5191,-.4327;1.0789,.3671,.3294;.3345,1.522,-.4814;2.5882,.497,-.1862;.841,.5221,1.7913;-2.8311,-.9887,-.9013;-2.3036,.2808,.9039;-1.0687,-1.7706,.5429;-2.156,-.7967,.1156;.2209,1.5728,-1.9301;3.6898,-.178,.4883;-3.1762,1.3875,.5372;-1.3823,-2.7835,.2921;-.8342,-1.714,1.6052;-1.6508,.4174,1.6646;-.4037,.7511,-2.2835;1.2094,1.5323,-2.3908;-.2564,2.5255,-2.1506;4.5815,.0795,-.0794;3.5393,-1.2593,.4762;3.7757,.1847,1.5133;-2.8469,1.8487,-.3989;-3.1447,2.1308,1.3327;-4.2039,1.0408,.4124; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Omethoate/gaussian/octanol/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Omethoate CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 31 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 1 0 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 364 A 352 A 352 556 364 56 56 1056.5101193951 24 24 24 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 -0.0251229423 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.118287 0.000000 3.045476 1.595431 0.000000 2.921188 1.600292 2.493439 0.000000 3.039181 1.489148 2.534111 2.638931 0.000000 3.394496 4.317539 4.062192 5.664651 4.797567 0.000000 3.581051 3.432025 3.227943 5.016523 3.276291 2.269099 0.000000 1.854969 3.037694 3.722859 4.364277 3.234414 2.408965 2.421463 0.000000 2.795969 3.444542 3.454813 4.926744 3.678204 1.235555 1.343276 1.520946 0.000000 3.445892 2.700954 1.453964 3.130925 3.916252 4.115234 4.009286 4.354015 3.930567 0.000000 3.590771 2.671992 3.884441 1.457433 3.209951 6.716477 6.025345 5.018269 5.890308 4.576828 0.000000 4.777182 4.380628 3.657961 5.877502 4.296426 2.799115 1.456257 3.796724 2.447346 4.202659 7.042410 0.000000 2.371724 3.998202 4.699346 5.172622 4.256451 2.597043 3.257814 1.089651 2.139456 5.146521 5.705596 4.547080 0.000000 2.437504 3.101407 4.023936 4.450948 2.800157 3.285761 2.574934 1.089325 2.192646 4.941158 4.906497 4.030516 1.780023 0.000000 3.567467 3.039137 3.125225 4.626158 2.497204 3.155012 1.011635 2.526722 2.031965 4.214256 5.500973 2.130438 3.493132 2.283300 0.000000 3.061947 3.028632 2.094426 3.662607 4.266744 3.290858 3.740379 3.845703 3.349865 1.091043 5.030186 4.006019 4.481602 4.624257 4.153758 0.000000 3.696551 2.962166 2.100302 2.798855 4.318136 4.989944 4.976207 4.970447 4.799151 1.091286 4.167422 5.275168 5.704483 5.539213 5.086236 1.795455 0.000000 4.457106 3.548567 2.035277 4.008244 4.555958 4.532097 4.308146 5.135324 4.447620 1.088166 5.463156 4.128508 5.951538 5.693317 4.576479 1.785514 1.786826 0.000000 4.408022 3.538112 4.503283 2.039305 4.205569 7.534144 6.957896 5.977864 6.797042 4.966842 1.087968 7.891312 6.625840 5.948478 6.480540 5.491882 4.338737 5.803317 0.000000 3.193678 2.953088 4.350151 2.104245 3.490544 6.523301 6.057657 4.636829 5.725492 4.982246 1.091750 7.218572 5.155575 4.539778 5.582254 5.215791 4.630479 5.969309 1.785211 0.000000 4.182552 2.950848 4.196321 2.096632 2.967048 7.131396 6.110499 5.313450 6.172660 5.140036 1.090690 7.122332 6.075064 4.986425 5.433563 5.674790 4.862552 5.929726 1.788102 1.793509 0.000000 4.740274 4.258787 3.199208 5.604755 4.489692 2.881590 2.109681 4.141020 2.782108 3.439817 6.900997 1.094252 4.907144 4.556340 2.781553 3.275029 4.530040 3.199588 7.642868 7.156087 7.091111 0.000000 5.444317 4.685660 3.970679 6.151645 4.322489 3.849709 2.076930 4.489319 3.321011 4.720609 7.263211 1.089095 5.323472 4.493902 2.297264 4.742694 5.760234 4.542154 8.117620 7.543380 7.191038 1.779469 0.000000 5.411880 5.326189 4.650561 6.840116 5.255561 2.780141 2.104777 4.213058 2.767344 5.034848 7.987619 1.091799 4.754047 4.512886 2.911107 4.668353 6.115816 4.935229 8.851496 8.077872 8.100488 1.775507 1.776767 0.000000 C5H12NO4PS 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 0 201.0965609999999 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.4493,-1.4335,-.7549;1.1027,.2643,.3302;.3838,1.568,-.2434;2.6096,.446,-.177;.8853,.1547,1.7993;-2.8585,-.7371,-1.0652;-2.2745,.165,.9333;-1.1043,-1.8178,.183;-2.1671,-.7532,-.0414;.2561,1.8868,-1.6563;3.6981,-.3707,.3447;-3.1181,1.3432,.7895;-1.4502,-2.7587,-.244;-.8567,-1.9634,1.2338;-1.6097,.1421,1.6955;-.3961,1.1609,-2.1441;1.2379,1.9049,-2.1324;-.1954,2.8763,-1.691;4.5907,-.0374,-.1805;3.5158,-1.4269,.1372;3.8056,-.2046,1.4173;-2.7856,1.9593,-.0515;-3.0562,1.9268,1.7069;-4.1568,1.053,.6198; 1.1568246 0.5142739 0.4667796 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= 352 RedAO= T EigKep= 2.11D-05 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 364 364 364 364 364 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1293.29565417542 -1293.29565418 1 1.290034671571e+03 -5.169791315390e+03 1.529970535313e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246454940 LenY= 4246322003 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 5.1334 241.52 0.0064 0.000 55 57 -0.19102 56 57 0.65704 -1293.10700526 2 Singlet-A 5.5778 222.28 0.0045 0.000 54 57 0.52424 56 57 0.10240 56 58 -0.39904 3 Singlet-A 5.9152 209.60 0.0089 0.000 54 57 0.39898 54 58 0.12546 55 57 -0.20487 56 58 0.52161 4 Singlet-A 5.9484 208.43 0.0464 0.000 55 57 0.61257 55 58 -0.20927 56 57 0.19567 56 58 0.13499 5 Singlet-A 6.3541 195.12 0.0578 0.000 55 57 0.17741 55 58 0.64240 56 58 0.15965 6 Singlet-A 6.4651 191.77 0.0107 0.000 54 57 -0.15047 54 58 0.53806 55 58 0.11022 56 59 -0.27628 56 60 -0.22488 7 Singlet-A 6.6677 185.95 0.0207 0.000 54 58 0.37633 56 59 0.41935 56 60 0.38442 8 Singlet-A 6.7429 183.87 0.0063 0.000 55 59 -0.15866 56 59 -0.44287 56 60 0.46025 56 64 -0.11624 9 Singlet-A 6.8201 181.79 0.0227 0.000 53 57 0.67459 10 Singlet-A 6.8643 180.62 0.0017 0.000 55 59 0.60320 55 61 -0.11058 56 59 -0.11676 56 61 -0.24565 PT6119.200S 2024-05-16T20:04:10.000 -88.87216 -77.20039 -19.17205 -19.16926 -19.10887 -19.10249 -14.34771 -10.28641 -10.23050 -10.22808 -10.22112 -10.19725 -7.95869 -6.68220 -5.92227 -5.91897 -5.91255 -4.84459 -4.84390 -4.84267 -1.09965 -1.05174 -1.05044 -0.99315 -0.93349 -0.81250 -0.74384 -0.72187 -0.70943 -0.67302 -0.59425 -0.57904 -0.53187 -0.52381 -0.49934 -0.48923 -0.48419 -0.46807 -0.46338 -0.45440 -0.44997 -0.43197 -0.42501 -0.41620 -0.39734 -0.38866 -0.37576 -0.36398 -0.35673 -0.34137 -0.32769 -0.32253 -0.31494 -0.28650 -0.27264 -0.26308 -0.02903 -0.01361 0.01156 0.01317 0.01579 0.01949 0.03474 0.03759 0.04176 0.04738 0.05261 0.05332 0.06265 0.06592 0.06774 0.07824 0.08232 0.08511 0.08868 0.09348 0.09603 0.10154 0.10536 0.11020 0.11274 0.12127 0.12811 0.13505 0.13841 0.14408 0.15030 0.15412 0.16132 0.16263 0.16814 0.18123 0.18231 0.18707 0.19772 0.20149 0.20481 0.20930 0.21528 0.21693 0.22266 0.22476 0.23227 0.24517 0.25145 0.25488 0.26259 0.27210 0.27408 0.28144 0.28199 0.28715 0.29244 0.30036 0.30265 0.30387 0.31441 0.31775 0.32415 0.32524 0.32830 0.34055 0.34590 0.34992 0.35790 0.37441 0.38379 0.39403 0.40126 0.41313 0.42707 0.43674 0.43840 0.45613 0.46166 0.46960 0.49178 0.49282 0.51880 0.52426 0.53367 0.53987 0.54735 0.57803 0.58233 0.59761 0.60887 0.62350 0.63127 0.63995 0.64616 0.64900 0.66647 0.67357 0.67626 0.69338 0.69805 0.70696 0.71792 0.72902 0.73215 0.74063 0.75894 0.78245 0.79042 0.80009 0.83600 0.85425 0.86263 0.88898 0.90299 0.91523 0.94122 0.94586 0.94658 0.98809 1.00204 1.02244 1.03090 1.03961 1.05005 1.07255 1.08777 1.09435 1.11218 1.12896 1.15385 1.16276 1.17190 1.17482 1.19366 1.20037 1.21377 1.22462 1.23776 1.24884 1.25567 1.29044 1.32169 1.33003 1.36330 1.39217 1.41176 1.44109 1.45605 1.47723 1.50994 1.52504 1.54068 1.54954 1.55984 1.56187 1.56725 1.58336 1.58907 1.59463 1.61309 1.61965 1.62493 1.65612 1.66103 1.67154 1.67877 1.69168 1.70909 1.71883 1.72692 1.74148 1.74930 1.76819 1.77451 1.78579 1.80439 1.82320 1.85437 1.87461 1.88552 1.91090 1.93269 1.95698 1.98647 2.00766 2.01832 2.05089 2.07505 2.11275 2.11958 2.14310 2.15313 2.16359 2.17973 2.19835 2.24103 2.28745 2.35843 2.43133 2.43815 2.44231 2.48096 2.48394 2.48875 2.49726 2.50986 2.51681 2.53577 2.53930 2.55447 2.57478 2.58191 2.61063 2.61565 2.62388 2.65597 2.68992 2.71981 2.75770 2.78543 2.80828 2.83271 2.84153 2.84833 2.86457 2.87076 2.87811 2.89564 2.92535 2.93880 2.94869 2.95678 2.99671 3.00307 3.02850 3.06144 3.06310 3.07927 3.08378 3.11679 3.17937 3.23078 3.24188 3.33928 3.37507 3.42885 3.56372 3.56923 3.62330 3.76525 3.77720 3.79068 3.79073 3.80609 3.81509 3.82039 3.90002 3.97784 3.98736 4.00974 4.13348 4.84079 4.94327 4.97948 5.02339 5.04672 5.06332 5.08470 5.10050 5.12946 5.21647 5.22319 5.44936 5.47377 5.77294 7.27235 7.94305 13.94296 14.00074 14.07821 17.34070 17.45100 17.46639 23.83027 23.86471 23.90119 23.91175 23.93561 35.59173 49.88003 49.89545 49.91754 50.01388 163.38091 189.13296 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 S P O O O O N C C C C C H H H H H H H H H H H H 0.015029 0.159476 -0.124692 -0.226251 -0.390145 -0.457950 -0.175709 -0.483232 0.029781 -0.289606 -0.281187 -0.314073 0.258172 0.273974 0.325863 0.204784 0.196755 0.188732 0.190580 0.185769 0.196616 0.174563 0.169620 0.173130 -0.00000 3.1750 0.5390 0.3065 3.2350 -81.4549 -79.2840 -92.0827 -7.8133 -12.7508 -7.0104 2.8190 4.9898 -7.8088 -7.8133 -12.7508 -7.0104 98.2836 4.5282 -8.7161 -11.3829 13.2620 39.6835 3.2996 15.1062 -4.6858 0.6661 -1982.8072 -737.2981 -551.6687 -105.1092 -68.9135 13.7174 -22.1776 -38.6184 -21.3146 -479.5010 -473.5403 -202.6711 -9.9031 -11.1205 -11.0826 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON19 APULGAR 2024-05-16T00:00:00.000 0 Electronic spectrum Omethoate CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1293.2956542 RMSD=7.297e-09 PG=C01 [X(C5H12N1O4P1S1)] 0 0.4887770441 -1.5191330417 -0.4327024354 0 1.0788767215 0.3671471428 0.329444807 0 0.3345051293 1.5220421435 -0.481436107 0 2.5882474508 0.4969996846 -0.1861851073 0 0.8409759981 0.5220614039 1.7912811118 0 -2.8311187979 -0.9887258151 -0.9012812066 0 -2.3036229911 0.2808181958 0.9039376101 0 -1.0687212736 -1.770567712 0.542945059 0 -2.1560204856 -0.7967090153 0.1155609196 0 0.2209454948 1.572846104 -1.9300681205 0 3.6898328302 -0.1780204298 0.4883276081 0 -3.1761809432 1.3875472969 0.5372251266 0 -1.3823112698 -2.7835323499 0.2921414257 0 -0.834214889 -1.7140055683 1.6052238299 0 -1.6508167715 0.4174484768 1.6645834101 0 -0.4036725346 0.7510543175 -2.2834601596 0 1.2093538625 1.532256353 -2.3908354184 0 -0.256412805 2.5255204898 -2.1506272173 0 4.5814925376 0.079465441 -0.0794027327 0 3.5393493852 -1.2592817005 0.4761787525 0 3.7756519725 0.1847111902 1.5133474122 0 -2.8469133308 1.8486884783 -0.3988941249 0 -3.1446874338 2.1308056836 1.332651922 0 -4.2038922628 1.040754235 0.4124487182 Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C5H12NO4PS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.0965609999999 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.4888,-1.5191,-.4327;1.0789,.3671,.3294;.3345,1.522,-.4814;2.5882,.497,-.1862;.841,.5221,1.7913;-2.8311,-.9887,-.9013;-2.3036,.2808,.9039;-1.0687,-1.7706,.5429;-2.156,-.7967,.1156;.2209,1.5728,-1.9301;3.6898,-.178,.4883;-3.1762,1.3875,.5372;-1.3823,-2.7835,.2921;-.8342,-1.714,1.6052;-1.6508,.4174,1.6646;-.4037,.7511,-2.2835;1.2094,1.5323,-2.3908;-.2564,2.5255,-2.1506;4.5815,.0795,-.0794;3.5393,-1.2593,.4762;3.7757,.1847,1.5133;-2.8469,1.8487,-.3989;-3.1447,2.1308,1.3327;-4.2039,1.0408,.4124; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Omethoate/gaussian/octanol/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Omethoate CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 31 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 1 0 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 664 A 592 A 592 856 664 56 56 1056.5101193951 24 24 24 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 -0.0251229423 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.118287 0.000000 3.045476 1.595431 0.000000 2.921188 1.600292 2.493439 0.000000 3.039181 1.489148 2.534111 2.638931 0.000000 3.394496 4.317539 4.062192 5.664651 4.797567 0.000000 3.581051 3.432025 3.227943 5.016523 3.276291 2.269099 0.000000 1.854969 3.037694 3.722859 4.364277 3.234414 2.408965 2.421463 0.000000 2.795969 3.444542 3.454813 4.926744 3.678204 1.235555 1.343276 1.520946 0.000000 3.445892 2.700954 1.453964 3.130925 3.916252 4.115234 4.009286 4.354015 3.930567 0.000000 3.590771 2.671992 3.884441 1.457433 3.209951 6.716477 6.025345 5.018269 5.890308 4.576828 0.000000 4.777182 4.380628 3.657961 5.877502 4.296426 2.799115 1.456257 3.796724 2.447346 4.202659 7.042410 0.000000 2.371724 3.998202 4.699346 5.172622 4.256451 2.597043 3.257814 1.089651 2.139456 5.146521 5.705596 4.547080 0.000000 2.437504 3.101407 4.023936 4.450948 2.800157 3.285761 2.574934 1.089325 2.192646 4.941158 4.906497 4.030516 1.780023 0.000000 3.567467 3.039137 3.125225 4.626158 2.497204 3.155012 1.011635 2.526722 2.031965 4.214256 5.500973 2.130438 3.493132 2.283300 0.000000 3.061947 3.028632 2.094426 3.662607 4.266744 3.290858 3.740379 3.845703 3.349865 1.091043 5.030186 4.006019 4.481602 4.624257 4.153758 0.000000 3.696551 2.962166 2.100302 2.798855 4.318136 4.989944 4.976207 4.970447 4.799151 1.091286 4.167422 5.275168 5.704483 5.539213 5.086236 1.795455 0.000000 4.457106 3.548567 2.035277 4.008244 4.555958 4.532097 4.308146 5.135324 4.447620 1.088166 5.463156 4.128508 5.951538 5.693317 4.576479 1.785514 1.786826 0.000000 4.408022 3.538112 4.503283 2.039305 4.205569 7.534144 6.957896 5.977864 6.797042 4.966842 1.087968 7.891312 6.625840 5.948478 6.480540 5.491882 4.338737 5.803317 0.000000 3.193678 2.953088 4.350151 2.104245 3.490544 6.523301 6.057657 4.636829 5.725492 4.982246 1.091750 7.218572 5.155575 4.539778 5.582254 5.215791 4.630479 5.969309 1.785211 0.000000 4.182552 2.950848 4.196321 2.096632 2.967048 7.131396 6.110499 5.313450 6.172660 5.140036 1.090690 7.122332 6.075064 4.986425 5.433563 5.674790 4.862552 5.929726 1.788102 1.793509 0.000000 4.740274 4.258787 3.199208 5.604755 4.489692 2.881590 2.109681 4.141020 2.782108 3.439817 6.900997 1.094252 4.907144 4.556340 2.781553 3.275029 4.530040 3.199588 7.642868 7.156087 7.091111 0.000000 5.444317 4.685660 3.970679 6.151645 4.322489 3.849709 2.076930 4.489319 3.321011 4.720609 7.263211 1.089095 5.323472 4.493902 2.297264 4.742694 5.760234 4.542154 8.117620 7.543380 7.191038 1.779469 0.000000 5.411880 5.326189 4.650561 6.840116 5.255561 2.780141 2.104777 4.213058 2.767344 5.034848 7.987619 1.091799 4.754047 4.512886 2.911107 4.668353 6.115816 4.935229 8.851496 8.077872 8.100488 1.775507 1.776767 0.000000 C5H12NO4PS 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 0 201.0965609999999 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.4493,-1.4335,-.7549;1.1027,.2643,.3302;.3838,1.568,-.2434;2.6096,.446,-.177;.8853,.1547,1.7993;-2.8585,-.7371,-1.0652;-2.2745,.165,.9333;-1.1043,-1.8178,.183;-2.1671,-.7532,-.0414;.2561,1.8868,-1.6563;3.6981,-.3707,.3447;-3.1181,1.3432,.7895;-1.4502,-2.7587,-.244;-.8567,-1.9634,1.2338;-1.6097,.1421,1.6955;-.3961,1.1609,-2.1441;1.2379,1.9049,-2.1324;-.1954,2.8763,-1.691;4.5907,-.0374,-.1805;3.5158,-1.4269,.1372;3.8056,-.2046,1.4173;-2.7856,1.9593,-.0515;-3.0562,1.9268,1.7069;-4.1568,1.053,.6198; 1.1568246 0.5142739 0.4667796 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= 592 RedAO= T EigKep= 1.34D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 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= 664 664 664 664 664 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1293.29917513980 -1293.33623640929 -0.037061269498 -1293.37157107629 -0.035334666997 -1293.37442453343 -0.002853457138 -1293.37448866847 -0.000064135039 -1293.37450171881 -0.000013050342 -1293.37450247970 -0.000000760894 -1293.37450258054 -0.000000100832 -1293.37450259118 -0.000000010644 -1293.37450259210 -0.000000000916 -1293.37450259215 -0.000000000058 -1293.37450259 11 1.289762576627e+03 -5.170180989853e+03 1.530553456304e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245828852 LenY= 4245387292 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. PT5394.100S 2024-05-16T20:07:58.000 -88.86938 -77.18300 -19.17025 -19.16713 -19.10493 -19.10101 -14.34591 -10.28311 -10.22761 -10.22550 -10.21795 -10.19551 -7.95494 -6.66077 -5.91813 -5.91514 -5.90973 -4.82359 -4.82315 -4.82123 -1.09121 -1.04707 -1.04500 -0.98386 -0.93079 -0.80772 -0.73862 -0.71882 -0.70607 -0.66947 -0.59178 -0.57498 -0.52738 -0.52072 -0.49592 -0.48617 -0.48191 -0.46643 -0.46179 -0.45160 -0.44843 -0.42947 -0.42315 -0.41312 -0.39599 -0.38630 -0.37324 -0.36235 -0.35481 -0.33943 -0.32640 -0.32100 -0.31310 -0.28532 -0.27190 -0.26197 -0.02928 -0.01171 0.01114 0.01264 0.01526 0.01915 0.03349 0.03598 0.04058 0.04554 0.05054 0.05124 0.06145 0.06453 0.06538 0.07575 0.07890 0.08313 0.08640 0.09151 0.09444 0.09932 0.10306 0.10822 0.11087 0.12002 0.12479 0.13244 0.13517 0.14110 0.14704 0.15016 0.15602 0.15693 0.16552 0.17593 0.17766 0.18157 0.18653 0.19520 0.19684 0.20337 0.20858 0.21080 0.21494 0.21720 0.22359 0.23424 0.23631 0.24144 0.24387 0.25194 0.25940 0.26342 0.26722 0.26896 0.27226 0.27619 0.28647 0.28846 0.29218 0.29627 0.30201 0.30541 0.30697 0.31123 0.31863 0.32568 0.32898 0.33460 0.34057 0.34677 0.35504 0.35830 0.36534 0.37232 0.37787 0.38519 0.38707 0.39673 0.40407 0.41376 0.42057 0.42592 0.43202 0.44090 0.45072 0.45880 0.46205 0.47359 0.47976 0.48799 0.49164 0.49816 0.50169 0.51198 0.52055 0.52551 0.52772 0.52853 0.54427 0.54623 0.55606 0.57275 0.57979 0.59244 0.59834 0.60824 0.62229 0.62544 0.63634 0.64183 0.64684 0.65202 0.65676 0.66084 0.67116 0.67351 0.68437 0.69163 0.69588 0.70177 0.70720 0.71621 0.71773 0.73539 0.74733 0.75476 0.76289 0.77714 0.78186 0.79557 0.79951 0.80241 0.80941 0.81380 0.82605 0.83507 0.84905 0.86087 0.86547 0.88152 0.88353 0.89315 0.91596 0.91994 0.92690 0.93240 0.93704 0.94191 0.95683 0.97108 0.98416 0.99279 0.99913 1.00444 1.00646 1.01442 1.02405 1.03124 1.04215 1.04662 1.05537 1.06036 1.06633 1.07206 1.08049 1.09275 1.09951 1.10233 1.11787 1.11874 1.12525 1.13215 1.13966 1.14741 1.15218 1.15796 1.16621 1.17195 1.18155 1.19045 1.19289 1.19822 1.20577 1.21864 1.22102 1.22586 1.23509 1.24826 1.26217 1.26681 1.27736 1.28047 1.28504 1.29165 1.30080 1.30822 1.32361 1.33696 1.34055 1.34961 1.35462 1.35846 1.37057 1.38008 1.39392 1.40008 1.40353 1.41682 1.42017 1.42475 1.44083 1.45323 1.46462 1.48153 1.48505 1.50310 1.50795 1.51950 1.52825 1.53864 1.55360 1.56889 1.59355 1.60534 1.62375 1.62949 1.64787 1.67561 1.71030 1.72654 1.73316 1.73536 1.77898 1.79113 1.81095 1.82917 1.85144 1.86053 1.86809 1.87630 1.89851 1.91360 1.92128 1.93128 1.94417 1.96061 1.96441 1.97190 1.98109 1.99463 2.00285 2.01500 2.02528 2.04104 2.05038 2.05918 2.07426 2.08962 2.09941 2.10789 2.12532 2.14456 2.14706 2.16878 2.18361 2.19711 2.22898 2.25920 2.27203 2.28116 2.30488 2.31496 2.33192 2.34932 2.35481 2.38666 2.41931 2.44648 2.45940 2.48387 2.50698 2.54160 2.57731 2.59510 2.67413 2.69354 2.72604 2.74917 2.77571 2.78421 2.78986 2.80430 2.82005 2.82905 2.84193 2.89680 2.90651 2.91959 2.92562 2.93760 2.95208 2.96549 2.97926 3.00069 3.01919 3.03760 3.04976 3.05656 3.06498 3.08423 3.09961 3.11540 3.16815 3.21119 3.24786 3.26308 3.27845 3.29413 3.29909 3.30488 3.32501 3.33211 3.34024 3.35376 3.35607 3.36974 3.38728 3.40603 3.44555 3.46439 3.49434 3.49586 3.52666 3.53240 3.54864 3.55445 3.56126 3.57963 3.59379 3.59733 3.60389 3.62147 3.63232 3.64367 3.64933 3.65970 3.68337 3.69274 3.71760 3.75584 3.76367 3.76987 3.78100 3.79890 3.81684 3.82668 3.84680 3.85168 3.87377 3.92861 3.94272 4.03212 4.06314 4.09744 4.12733 4.14671 4.16310 4.17457 4.20649 4.21640 4.24247 4.24750 4.25320 4.27361 4.27950 4.29539 4.31153 4.32260 4.33867 4.34335 4.38862 4.40276 4.40400 4.41939 4.43886 4.45152 4.45787 4.46092 4.46241 4.47799 4.48744 4.50315 4.51827 4.52630 4.54996 4.58652 4.64273 4.70064 4.72170 4.73866 4.76469 4.80759 4.82685 4.85813 4.86513 4.87818 4.92451 4.94553 4.96786 5.02413 5.05310 5.05493 5.06798 5.07953 5.11680 5.12619 5.14935 5.16084 5.17962 5.19141 5.21355 5.23282 5.25645 5.28861 5.30998 5.32370 5.35254 5.37907 5.41119 5.41763 5.44778 5.45607 5.46987 5.52609 5.54888 5.58481 5.58951 5.61608 5.62889 5.63497 5.64782 5.66207 5.68717 5.72809 5.73817 5.74910 5.76410 5.78981 5.80496 5.82494 5.83362 5.84198 5.86534 5.91813 5.95482 6.03815 6.24790 6.27588 6.28952 6.33839 6.40938 6.46191 6.72755 6.88012 7.13614 7.26128 7.26790 7.27680 7.29891 7.33202 7.34107 7.35042 7.38103 7.41686 7.61310 7.67538 7.76537 7.89591 7.90810 7.92787 7.93088 7.94358 7.95249 7.97253 8.06066 8.10091 8.12874 8.25949 8.29067 8.34771 8.37436 10.40297 10.60673 10.78610 11.15899 11.31521 14.15138 14.21014 14.23290 14.36772 14.37837 14.38629 14.39349 14.40527 14.41037 14.43318 14.45604 14.46781 14.47894 14.48971 14.51789 14.67398 14.68237 14.79060 14.82359 14.87600 14.90074 15.08113 15.09285 17.52428 17.76197 17.90845 24.25176 24.26562 24.28048 24.36711 25.14609 36.15207 50.10605 50.13774 50.15640 50.42747 164.40177 189.36990 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 S P O O O O N C C C C C H H H H H H H H H H H H -0.532642 1.230662 -0.401136 -0.536108 -0.621649 -0.839299 -0.702336 -0.323046 0.881249 -0.201075 -0.114121 -0.071017 0.191983 0.202529 0.276222 0.204389 0.176225 0.166507 0.167448 0.183530 0.178849 0.168591 0.158227 0.156017 -0.00000 3.1369 0.6876 0.3012 3.2255 -81.1917 -78.7083 -91.3734 -7.4586 -12.9916 -6.8184 2.5662 5.0495 -7.6156 -7.4586 -12.9916 -6.8184 97.4893 5.1050 -7.5816 -10.5827 13.9177 38.5057 3.3968 14.6272 -4.2760 0.6289 -1984.6543 -735.7115 -548.7775 -98.1469 -71.5725 14.9509 -21.4359 -38.1192 -20.0793 -479.1013 -471.4763 -203.0169 -10.0788 -11.2844 -10.8172 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON19 APULGAR 2024-05-16T00:00:00.000 0 Single Point Omethoate CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1293.3745026 RMSD=8.809e-09 Dipole=1.2243981,0.323762,0.0801863 Quadrupole=2.5100036,1.1886521,-3.6986557,-7.1272869,-8.2219934,-6.7485603 PG=C01 [X(C5H12N1O4P1S1)] 0 0.4887770441 -1.5191330417 -0.4327024354 0 1.0788767215 0.3671471428 0.329444807 0 0.3345051293 1.5220421435 -0.481436107 0 2.5882474508 0.4969996846 -0.1861851073 0 0.8409759981 0.5220614039 1.7912811118 0 -2.8311187979 -0.9887258151 -0.9012812066 0 -2.3036229911 0.2808181958 0.9039376101 0 -1.0687212736 -1.770567712 0.542945059 0 -2.1560204856 -0.7967090153 0.1155609196 0 0.2209454948 1.572846104 -1.9300681205 0 3.6898328302 -0.1780204298 0.4883276081 0 -3.1761809432 1.3875472969 0.5372251266 0 -1.3823112698 -2.7835323499 0.2921414257 0 -0.834214889 -1.7140055683 1.6052238299 0 -1.6508167715 0.4174484768 1.6645834101 0 -0.4036725346 0.7510543175 -2.2834601596 0 1.2093538625 1.532256353 -2.3908354184 0 -0.256412805 2.5255204898 -2.1506272173 0 4.5814925376 0.079465441 -0.0794027327 0 3.5393493852 -1.2592817005 0.4761787525 0 3.7756519725 0.1847111902 1.5133474122 0 -2.8469133308 1.8486884783 -0.3988941249 0 -3.1446874338 2.1308056836 1.332651922 0 -4.2038922628 1.040754235 0.4124487182