Gaussian 16 GINC-HAMILTON05 APULGAR Optimization Mevinphos_E CONF8 octanol EM64L-G16RevC.01 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 59 59 394 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(C7H13O6P)] C1[X(C7H13O6P)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 211.04506099999992 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;2;3;4;5;6;7;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nP0O0O0O0O0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6713,.8194,-.01;-.8247,-.2924,-.8429;-3.0966,.6049,-.6617;-1.8476,.2525,1.4531;-1.0912,2.1702,-.0332;3.156,.0207,1.5204;3.4586,-.8783,-.4977;.507,-.5778,-.7866;.8783,-1.4329,-1.9435;1.2849,-.1354,.2129;-3.3697,1.0045,-2.0123;-2.3408,-1.0632,1.7394;2.7229,-.3885,.3293;4.5423,-.1402,1.8052;.1745,-2.2631,-2.0265;1.8811,-1.8333,-1.8647;.8077,-.8576,-2.8695;.8623,.4486,1.0203;-4.4442,.9205,-2.1521;-2.8648,.3478,-2.7207;-3.0667,2.0362,-2.1901;-1.753,-1.8305,1.2352;-3.3884,-1.1586,1.4556;-2.2498,-1.2001,2.8137;4.6832,.2277,2.8184;5.1641,.4429,1.1248;4.8455,-1.1868,1.7615; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6245958/Gau-615611.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6245958/" chk=/home/apulgar/almacen/pesticidas/G1_new2/Mevinphos_E/gaussian/octanol/CONF8 #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 Mevinphos_E CONF8 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 31 16 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 2 3 4 6 6 7 8 8 9 9 9 10 10 11 11 11 12 12 12 14 14 14 2 3 4 5 8 11 12 13 14 13 9 10 15 16 17 13 18 19 20 21 22 23 24 25 26 27 1.6268 1.5818 1.5791 1.4702 1.3631 1.4347 1.434 1.3318 1.4244 1.2104 1.4858 1.3416 1.0915 1.0826 1.0925 1.4648 1.0823 1.0867 1.09 1.0899 1.0902 1.0895 1.0868 1.0871 1.0907 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 2 3 3 4 1 1 1 13 2 2 9 8 8 8 15 15 16 8 8 13 3 3 3 19 19 20 4 4 4 22 22 23 6 6 7 6 6 6 25 25 26 1 1 1 1 1 1 2 3 4 6 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 8 11 12 14 9 10 10 15 16 17 16 17 17 13 18 18 19 20 21 20 21 21 22 23 24 23 24 24 7 10 10 25 26 27 26 27 27 99.5125 106.685 114.4909 103.4442 118.2667 112.8618 129.072 121.4416 123.5597 117.4269 109.4192 121.8868 128.6803 109.6132 112.8046 109.9261 108.7603 107.124 108.4416 124.8506 120.483 114.6642 106.7221 110.8444 111.3621 109.1398 109.0939 109.6027 111.5905 111.0414 106.5057 109.6538 108.8681 109.0849 122.5326 109.7039 127.7603 105.9232 111.6958 111.7792 109.0637 109.0332 109.2406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 14 14 13 13 13 2 2 2 10 10 10 2 2 9 9 8 8 18 18 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 10 10 10 10 2 2 2 3 3 3 4 4 4 8 8 11 11 11 12 12 12 13 13 14 14 14 9 9 9 9 9 9 10 10 10 10 13 13 13 13 8 8 8 11 11 11 12 12 12 9 10 19 20 21 22 23 24 7 10 25 26 27 15 16 17 15 16 17 13 18 13 18 6 7 6 7 177.1996 -75.5633 50.0438 -70.6531 179.5083 53.9117 -50.7931 53.6275 -177.3799 -166.6803 14.5546 -169.8111 71.4565 -50.8466 55.4464 -67.2231 174.1322 -0.1798 -179.5655 -178.7025 62.6738 -60.0704 -48.7722 -170.1177 68.722 129.8846 8.5391 -112.6212 -179.2069 1.3631 2.285 -177.145 -171.1997 9.4554 8.2598 -171.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 408 A 394 A 622 408 1122.9814552231 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 2.90D-06 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 14 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00306 0.00695 0.01207 0.01351 0.02012 0.02102 0.02270 0.02606 0.02743 0.02907 0.03106 0.03626 0.07260 0.07321 0.07760 0.10232 0.10260 0.10405 0.10716 0.10737 0.10745 0.12859 0.13210 0.13470 0.14894 0.15711 0.15870 0.15975 0.15997 0.16002 0.16002 0.16014 0.16025 0.16064 0.16185 0.16408 0.17238 0.20659 0.21683 0.22484 0.23428 0.24370 0.24936 0.25005 0.25367 0.25916 0.28195 0.31687 0.34041 0.34542 0.34659 0.34737 0.34769 0.34805 0.34822 0.34855 0.35014 0.35153 0.35185 0.35206 0.35551 0.35866 0.38164 0.40414 0.41777 0.44946 0.46993 0.52735 0.54220 0.56192 0.59747 0.61922 0.86131 0.97879 -2.15352448e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 3.08943 2.99904 2.99459 2.79602 2.61495 2.75473 2.75616 2.55502 2.72943 2.30532 2.80904 2.54159 2.06799 2.05116 2.06950 2.76833 2.04445 2.05559 2.06222 2.06193 2.06213 2.06101 2.05561 2.05662 2.06262 2.06270 1.74256 1.86512 1.99455 1.80861 2.05892 1.96845 2.24407 2.12513 2.13867 2.03360 1.90728 2.11346 2.26231 1.90385 1.95204 1.90227 1.91873 1.87451 1.91075 2.18259 2.09399 2.00661 1.84342 1.91577 1.92229 1.92444 1.92309 1.93290 1.91759 1.91932 1.84158 1.93406 1.92309 1.92613 2.13223 1.91275 2.23820 1.83828 1.92742 1.92784 1.92621 1.92630 1.91669 3.12136 -1.28379 0.90655 -1.18786 -3.11090 0.98291 -0.82946 1.00152 -3.03547 -2.87783 0.27985 -3.05486 1.15393 -0.97867 1.05401 -1.07928 3.12671 0.00364 -3.13647 3.13764 1.05804 -1.06562 -0.91768 -3.04396 1.12407 2.20603 0.07975 -2.03541 3.13845 -0.00198 0.01657 -3.12385 -3.09855 0.04464 0.04193 -3.09807 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 0.00001 0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00003 0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00003 -0.00005 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00000 -0.00001 0.00006 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00005 -0.00003 -0.00000 -0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00002 -0.00004 -0.00005 -0.00003 -0.00008 -0.00010 -0.00010 -0.00027 -0.00027 -0.00027 0.00041 0.00038 0.00009 0.00009 0.00009 -0.00073 -0.00074 -0.00073 0.00004 0.00001 -0.00023 -0.00024 -0.00022 -0.00042 -0.00039 -0.00044 -0.00038 -0.00035 -0.00040 0.00008 -0.00001 0.00004 -0.00005 -0.00037 -0.00040 -0.00028 -0.00031 -0.00002 0.00004 0.00001 0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00003 0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00003 -0.00005 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00000 -0.00001 0.00006 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00005 -0.00003 -0.00000 -0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00002 -0.00004 -0.00005 -0.00003 -0.00008 -0.00010 -0.00010 -0.00027 -0.00027 -0.00027 0.00041 0.00038 0.00009 0.00009 0.00009 -0.00073 -0.00074 -0.00073 0.00004 0.00001 -0.00023 -0.00024 -0.00022 -0.00042 -0.00039 -0.00044 -0.00038 -0.00035 -0.00040 0.00008 -0.00001 0.00004 -0.00005 -0.00037 -0.00040 -0.00028 -0.00031 3.08941 2.99908 2.99460 2.79602 2.61494 2.75473 2.75614 2.55502 2.72940 2.30534 2.80905 2.54160 2.06799 2.05116 2.06950 2.76832 2.04445 2.05559 2.06223 2.06194 2.06214 2.06101 2.05561 2.05662 2.06263 2.06270 1.74256 1.86515 1.99453 1.80860 2.05893 1.96846 2.24409 2.12508 2.13868 2.03361 1.90729 2.11344 2.26232 1.90383 1.95202 1.90226 1.91873 1.87450 1.91080 2.18261 2.09398 2.00660 1.84342 1.91576 1.92230 1.92444 1.92309 1.93290 1.91764 1.91930 1.84158 1.93405 1.92307 1.92614 2.13222 1.91275 2.23821 1.83829 1.92744 1.92784 1.92621 1.92630 1.91666 3.12132 -1.28384 0.90652 -1.18794 -3.11100 0.98281 -0.82973 1.00125 -3.03574 -2.87741 0.28023 -3.05477 1.15402 -0.97858 1.05328 -1.08002 3.12598 0.00367 -3.13646 3.13741 1.05780 -1.06584 -0.91809 -3.04435 1.12363 2.20565 0.07940 -2.03581 3.13853 -0.00198 0.01661 -3.12390 -3.09892 0.04425 0.04165 -3.09838 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.001748 0.000443 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.076763e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 2 3 4 6 6 7 8 8 9 9 9 10 10 11 11 11 12 12 12 14 14 14 2 3 4 5 8 11 12 13 14 13 9 10 15 16 17 13 18 19 20 21 22 23 24 25 26 27 1.6349 1.587 1.5847 1.4796 1.3838 1.4577 1.4585 1.3521 1.4444 1.2199 1.4865 1.345 1.0943 1.0854 1.0951 1.4649 1.0819 1.0878 1.0913 1.0911 1.0912 1.0906 1.0878 1.0883 1.0915 1.0915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 2 3 3 4 1 1 1 13 2 2 9 8 8 8 15 15 16 8 8 13 3 3 3 19 19 20 4 4 4 22 22 23 6 6 7 6 6 6 25 25 26 1 1 1 1 1 1 2 3 4 6 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 8 11 12 14 9 10 10 15 16 17 16 17 17 13 18 18 19 20 21 20 21 21 22 23 24 23 24 24 7 10 10 25 26 27 26 27 27 99.8415 106.8632 114.2795 103.626 117.9676 112.7841 128.5756 121.7608 122.5367 116.5169 109.2788 121.0924 129.621 109.0824 111.8435 108.9919 109.935 107.4013 109.4778 125.0532 119.9766 114.9702 105.6204 109.7655 110.1391 110.2623 110.1852 110.7472 109.8698 109.9692 105.515 110.8132 110.1849 110.359 122.1676 109.5927 128.2396 105.3257 110.4332 110.4571 110.3635 110.3689 109.818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 14 14 13 13 13 2 2 2 10 10 10 2 2 9 9 8 8 18 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 10 10 10 2 2 2 3 3 3 4 4 4 8 8 11 11 11 12 12 12 13 13 14 14 14 9 9 9 9 9 9 10 10 10 10 13 13 13 8 8 8 11 11 11 12 12 12 9 10 19 20 21 22 23 24 7 10 25 26 27 15 16 17 15 16 17 13 18 13 18 6 7 6 178.8408 -73.5557 51.9413 -68.0595 -178.2412 56.3168 -47.5245 57.3826 -173.9196 -164.8875 16.0345 -175.0307 66.1153 -56.0737 60.3906 -61.8382 179.1475 0.2085 -179.7065 179.7733 60.6212 -61.0556 -52.579 -174.4059 64.4043 126.396 4.5691 -116.6206 179.8198 -0.1133 0.9496 -178.9834 -177.5338 2.5578 2.4022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0239760568 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 0 0 0 211.04506099999992 AuxInfo=1/0/N:8;9;10;11;12;13;14;2;3;4;5;6;7;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nP0O0O0O0O0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6713,.8194,-.01;-.8248,-.2924,-.8429;-3.0966,.6049,-.6617;-1.8476,.2524,1.4532;-1.0912,2.1701,-.0332;3.156,.0207,1.5204;3.4586,-.8783,-.4977;.5069,-.5778,-.7866;.8783,-1.4329,-1.9435;1.2849,-.1354,.2129;-3.3697,1.0045,-2.0123;-2.3408,-1.0632,1.7394;2.7229,-.3885,.3293;4.5423,-.1402,1.8052;.1745,-2.2631,-2.0265;1.8811,-1.8333,-1.8647;.8077,-.8576,-2.8695;.8623,.4486,1.0203;-4.4442,.9205,-2.152;-2.8648,.3478,-2.7207;-3.0667,2.0362,-2.1901;-1.7531,-1.8305,1.2352;-3.3884,-1.1586,1.4556;-2.2498,-1.2001,2.8137;4.6832,.2277,2.8184;5.1641,.4429,1.1248;4.8455,-1.1869,1.7615; 0.000000 1.626804 0.000000 1.581819 2.449323 0.000000 1.579058 2.571961 2.481338 0.000000 1.470195 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50.03340 163.41910 1-A. 2.6136 0.7510 4.8801 5.5866 -74.9216 -86.2181 -92.2760 15.9443 6.6439 -6.7860 9.5503 -1.7462 -7.8041 15.9443 6.6439 -6.7860 15.0966 0.3208 29.0235 22.4701 -26.8518 -15.0548 -0.8361 -2.4943 11.4306 -16.9799 -3101.9251 -833.0171 -506.9170 329.9087 35.8793 30.9942 -19.3295 41.7174 -28.9810 -748.1821 -670.4763 -205.5435 -33.6333 15.2503 -6.4991 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.04506099999992 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0.000000 2.721918 1.383770 3.829492 3.359688 3.292147 3.588491 2.996223 0.000000 3.929376 2.341519 4.687459 4.693996 4.529891 4.447065 3.041418 1.486481 0.000000 3.118734 2.376118 4.541384 3.350143 3.354829 2.302710 2.417960 1.344952 2.562886 0.000000 2.660665 3.094462 1.457739 3.894100 3.277046 7.520336 7.335271 4.399727 4.916857 5.323728 0.000000 2.669179 3.073477 3.061075 1.458495 3.919742 5.498841 6.072438 3.787193 4.886856 3.931106 4.451016 0.000000 4.573180 3.754964 6.002261 4.696301 4.639726 1.352057 1.219924 2.493618 3.134786 1.464938 6.725126 5.165053 0.000000 6.553231 6.026763 8.082853 6.372436 6.376447 1.444355 2.659112 4.848386 5.457037 3.651472 8.915844 6.844978 2.378648 0.000000 4.160600 2.535565 4.629516 4.794396 5.049961 5.201321 3.843135 2.114431 1.094332 3.273340 4.859766 4.686130 3.932334 6.219927 0.000000 4.816430 3.293926 5.712032 5.435152 5.292843 4.116928 2.289998 2.142064 1.085429 2.749378 5.986760 5.594837 2.769569 4.890250 1.784853 0.000000 4.099647 2.626511 4.699488 5.167325 4.507110 5.121150 3.688609 2.113880 1.095133 3.224900 4.613813 5.532044 3.828420 6.113376 1.764567 1.780502 0.000000 2.740074 2.611896 4.284248 2.675568 2.839209 2.393503 3.304911 2.105560 3.516169 1.081874 5.254640 3.482187 2.157452 3.837643 4.125882 3.817951 4.100961 0.000000 3.524517 4.016657 2.040141 4.513175 4.214914 8.502093 8.329669 5.358597 5.813041 6.300397 1.087769 4.870332 7.719201 9.911047 5.611518 6.896068 5.531744 6.196167 0.000000 2.973269 2.792952 2.095669 4.284550 3.680936 7.353086 6.849955 3.970633 4.183871 5.082689 1.091282 4.700885 6.401171 8.695666 4.060034 5.258255 3.786290 5.237414 1.787832 0.000000 2.906822 3.546591 2.100200 4.278956 2.993567 7.602523 7.515583 4.728855 5.316139 5.522529 1.091128 5.111685 6.878857 8.974666 5.458894 6.337804 4.882494 5.391186 1.786866 1.795850 0.000000 2.945265 2.735665 3.477739 2.097590 4.240691 5.036163 5.318173 3.181003 4.113914 3.416258 4.714471 1.091233 4.543473 6.327147 3.829278 4.739994 4.888127 3.239622 5.224281 4.712561 5.434105 0.000000 2.956815 3.426376 2.744162 2.098377 4.308567 6.519426 6.923591 4.394264 5.333208 4.781906 4.052823 1.090638 6.083549 7.881588 4.982211 6.153926 5.865222 4.408683 4.246617 4.372278 4.840566 1.796120 0.000000 3.528848 4.049409 4.005745 2.039422 4.584350 5.645914 6.521162 4.590031 5.747147 4.470872 5.436470 1.087783 5.548627 6.911153 5.580691 6.343695 6.466700 3.878247 5.806977 5.759948 6.037105 1.786961 1.788365 0.000000 6.978384 6.673643 8.538934 6.638703 6.711102 2.025220 3.714329 5.611548 6.381193 4.324510 9.460719 7.154490 3.249656 1.088314 7.126854 5.896622 7.037369 4.258011 10.437566 9.348097 9.478606 6.759644 8.224438 7.076552 0.000000 6.931664 6.338958 8.455118 6.975994 6.607381 2.092434 2.662048 5.107087 5.555860 4.017986 9.142506 7.562505 2.682538 1.091493 6.428252 4.913589 6.056085 4.329545 10.179637 8.866632 9.113143 7.036619 8.560676 7.733931 1.789551 0.000000 7.029493 6.332463 8.493042 6.767358 7.052253 2.092758 2.665554 5.096728 5.520699 4.023277 9.345641 7.022904 2.685969 1.091532 6.156635 4.834817 6.287134 4.351377 10.308486 9.049116 9.514315 6.379727 8.048679 7.065055 1.789642 1.786239 0.000000 C7H13O6P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.04506099999992 AuxInfo=1/0/N:8;9;10;11;12;13;14;2;3;4;5;6;7;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nP0O0O0O0O0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.746,-.4122,-.4301;.9285,.7911,.3159;3.2318,-.0123,-.0415;1.4841,-1.7328,.4058;1.4223,-.5689,-1.8653;-3.3406,-.9519,-.3936;-3.4242,1.2088,.2365;-.4354,1.0237,.3371;-.69,2.4069,.8185;-1.3089,.0668,-.0237;3.8665,1.1886,-.5707;1.6073,-1.7792,1.8583;-2.7661,.2169,-.0303;-4.7835,-.9693,-.4558;-.1676,2.5569,1.7684;-1.7503,2.6019,.9445;-.2709,3.1176,.0985;-.9482,-.9033,-.3389;4.8932,1.1593,-.2126;3.3576,2.0745,-.1872;3.8477,1.1739,-1.6615;.9048,-1.0786,2.3127;2.6314,-1.5468,2.1528;1.3549,-2.7993,2.1394;-5.046,-1.9793,-.7647;-5.1421,-.243,-1.1874;-5.2103,-.7488,.5244; 1.1178141 0.3142385 0.2870442 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= 408 408 408 408 408 MxSgAt= 27 MxSgA2= 27. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 2.80D-06 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 408 408 408 408 408 MxSgAt= 27 MxSgA2= 27. 1 1.02826097e+00 2.95475991e-01 1.91996033e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 15 8 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002603502 -0.005167047 0.001439929 -0.009711639 0.000100960 -0.002061746 -0.001820360 -0.001495868 0.006501786 0.003244111 0.007069785 0.001715197 0.003904947 0.009419277 -0.000406081 -0.002899879 0.005725505 0.012682071 0.010739718 -0.007164517 -0.011259531 0.010738160 -0.004315454 -0.002613830 0.001135529 -0.002780803 -0.002589117 0.000387759 0.001751100 0.003478640 -0.004108625 0.003148714 -0.012281133 -0.004762470 -0.012275571 0.004311513 -0.013445204 0.001628817 -0.003102509 0.012161227 -0.000456262 0.004729424 -0.002516626 -0.000360849 0.000656908 0.002370653 0.000582513 0.001576680 -0.000830439 0.002050951 -0.000992865 -0.000874349 -0.000027795 -0.000557238 -0.001513618 -0.000532275 0.001230846 0.001741427 -0.001999348 0.000498182 0.000854951 0.001563571 0.001405536 0.002139197 0.000663522 -0.002063433 -0.001345134 0.001751485 -0.001491345 0.000750580 0.001218023 0.001588007 -0.001009101 0.000864072 0.001417008 -0.001145969 0.000662052 -0.002408931 -0.001581345 -0.001624556 -0.001403969 0.013445204 0.004750725 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1067.61984007921 -1067.61984337195 -0.000003292738 -1067.61984338386 -0.000000011919 -1067.61984340578 -0.000000021920 -1067.61984340793 -0.000000002144 -1067.61984340807 -0.000000000138 -1067.61984340798 0.000000000086 -1067.61984340805 -0.000000000066 -1067.61984340803 0.000000000012 -1067.61984341 9 1.064338556554e+03 -4.752309619357e+03 1.501808317913e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246385471 LenY= 4246218566 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) PT35273S 2024-05-16T19:45:10.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 P O O O O O O C C C C C C C H H H H H H H H H H H H H 0.606232 -0.168353 -0.245329 -0.253006 -0.313940 -0.172445 -0.392412 -0.167651 -0.741433 0.768803 -0.318587 -0.350700 -0.459780 -0.206593 0.177773 0.187616 0.189251 0.202761 0.186400 0.189625 0.194494 0.189374 0.193306 0.185744 0.172721 0.173985 0.172146 -0.00000 -77.21742 -19.18655 -19.17292 -19.17290 -19.17184 -19.11707 -19.10874 -10.31307 -10.27754 -10.23075 -10.23066 -10.21788 -10.18463 -10.17213 -6.69735 -4.86028 -4.85935 -4.85767 -1.12799 -1.11239 -1.07275 -1.05563 -1.02462 -0.99480 -0.82047 -0.75920 -0.73802 -0.71314 -0.70882 -0.65479 -0.59457 -0.56272 -0.53947 -0.53169 -0.51399 -0.49656 -0.48686 -0.47814 -0.47794 -0.46987 -0.45995 -0.45357 -0.44222 -0.43251 -0.42218 -0.40431 -0.40089 -0.39482 -0.39255 -0.37225 -0.36538 -0.35881 -0.34832 -0.33408 -0.33150 -0.31787 -0.31535 -0.29219 -0.26855 -0.05294 -0.00115 0.01424 0.01627 0.01870 0.02971 0.03472 0.04325 0.04848 0.04867 0.05139 0.05928 0.06227 0.06628 0.07449 0.07546 0.07925 0.08214 0.08698 0.09110 0.09768 0.09961 0.10213 0.10861 0.11700 0.11850 0.12306 0.13235 0.14038 0.14235 0.14377 0.14935 0.15363 0.15777 0.16152 0.16650 0.16918 0.17472 0.18345 0.18522 0.18962 0.19306 0.19803 0.20236 0.20678 0.21571 0.21725 0.22233 0.23325 0.24001 0.24596 0.24884 0.25378 0.25554 0.26467 0.26562 0.27362 0.27588 0.27772 0.28081 0.29107 0.29336 0.29908 0.30321 0.30789 0.31429 0.32252 0.32562 0.33286 0.33463 0.34166 0.35081 0.35374 0.35844 0.36431 0.37794 0.38213 0.39442 0.39902 0.40695 0.41434 0.42826 0.43441 0.44315 0.45433 0.46201 0.46907 0.47490 0.48908 0.49680 0.50087 0.52521 0.53264 0.54643 0.54787 0.55649 0.56680 0.57876 0.58752 0.59500 0.60238 0.61452 0.63064 0.63715 0.64589 0.65347 0.65574 0.66410 0.67906 0.68517 0.68869 0.69514 0.70083 0.71038 0.71814 0.72481 0.73228 0.73960 0.76845 0.78930 0.81319 0.84530 0.88051 0.89540 0.90520 0.91920 0.93868 0.94430 0.95787 0.96786 0.99709 1.00004 1.00904 1.01392 1.02710 1.03287 1.05691 1.06499 1.07473 1.09132 1.09241 1.11323 1.11728 1.13447 1.15941 1.16161 1.16871 1.18317 1.19332 1.20040 1.21506 1.22877 1.23846 1.25852 1.28500 1.29149 1.30623 1.32952 1.35622 1.36756 1.38203 1.39144 1.41575 1.43867 1.44516 1.44852 1.45484 1.47723 1.49049 1.51566 1.53586 1.54021 1.54265 1.55757 1.56496 1.56604 1.57739 1.58326 1.58839 1.60584 1.61349 1.62106 1.65701 1.67844 1.68006 1.68651 1.69215 1.70202 1.70527 1.71191 1.73158 1.76095 1.76678 1.79270 1.79911 1.82162 1.82771 1.83299 1.84307 1.84913 1.87677 1.89888 1.93794 1.95024 1.98339 1.99044 2.01134 2.02451 2.02630 2.10242 2.11676 2.13329 2.13882 2.15403 2.16691 2.17249 2.18402 2.19657 2.30120 2.33694 2.42350 2.43343 2.43375 2.43964 2.46929 2.47290 2.48567 2.48999 2.49605 2.50572 2.51114 2.52152 2.52599 2.53800 2.56065 2.56224 2.56542 2.58838 2.62534 2.62607 2.63971 2.65629 2.67106 2.71847 2.75320 2.76527 2.76943 2.80493 2.81452 2.82341 2.83229 2.84897 2.86107 2.86231 2.88837 2.89861 2.93392 2.94586 2.95486 2.96876 2.98337 3.01667 3.01777 3.03811 3.04275 3.05675 3.07504 3.08789 3.10315 3.11131 3.13170 3.14061 3.17612 3.21280 3.25843 3.31373 3.36172 3.36554 3.44262 3.46414 3.58749 3.60063 3.65586 3.66657 3.78009 3.78251 3.78744 3.80424 3.80623 3.81440 3.83720 3.87303 3.96566 4.00325 4.02667 4.08128 4.12537 4.16533 4.40933 4.96951 4.97736 4.99680 5.02204 5.04622 5.04950 5.07493 5.08901 5.13699 5.21600 5.22927 5.26450 5.35803 5.45559 5.46341 5.56951 5.69996 5.84953 7.30752 13.96320 13.98181 14.11834 23.69600 23.85441 23.89820 23.90892 23.92194 23.97458 24.18916 49.86919 49.88355 49.89417 49.91500 49.95604 50.02175 163.40553 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 P O O O O O O C C C C C C C H H H H H H H H H H H H H 0.635614 -0.181791 -0.255400 -0.261570 -0.321465 -0.186303 -0.391207 -0.219769 -0.718147 0.845684 -0.316403 -0.352834 -0.523046 -0.198950 0.180926 0.190431 0.188159 0.203590 0.189207 0.194039 0.196746 0.192468 0.196621 0.189903 0.175217 0.174671 0.173611 -0.00000 1.00584553e+00 4.54290228e-01 1.92839191e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5566 1.1547 4.9015 5.6475 -74.9627 -86.3269 -92.4829 16.3956 7.5282 -7.5763 9.6281 -1.7360 -7.8921 16.3956 7.5282 -7.5763 19.6065 2.0022 30.5905 19.8478 -23.3336 -18.3856 -0.3330 -3.1985 11.1567 -14.8168 -3088.1048 -841.1970 -506.6386 338.9200 49.0718 30.2663 -19.9080 42.6947 -32.1290 -752.9509 -673.2561 -206.8428 -34.5873 17.8603 -3.9460 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1067.6198434 6.153E-9 8.007E-6 5.1823707,-10.4684482,5.2860775,6.1715916,10.6405158,-4.669991 C01 [X(C7H13O6P1)] -1.3063418 -1.7743849 -0.2860588 0.000016178 -0.000008294 0.000006099 -0.000001738 0.000009800 0.000011020 -0.000009488 -0.000001495 -0.000008028 -0.000008502 -0.000010968 -0.000006756 -0.000001485 0.000003692 0.000007242 0.000002545 -0.000002778 0.000006577 0.000014538 -0.000015184 -0.000014415 -0.000000706 0.000002171 -0.000011407 0.000005036 0.000008039 -0.000008742 0.000017646 -0.000010194 0.000010881 -0.000000504 0.000005223 0.000007446 0.000003087 0.000004101 -0.000000660 -0.000031751 0.000023460 0.000004401 -0.000000016 -0.000001119 0.000003521 0.000002269 0.000006617 -0.000005674 0.000001083 0.000006712 0.000000106 -0.000002478 0.000009518 -0.000000734 -0.000003050 -0.000006233 0.000002985 0.000000472 0.000005792 0.000001159 0.000001651 0.000007568 0.000000333 0.000000522 0.000005564 0.000004669 -0.000002109 -0.000008370 -0.000007849 -0.000000308 -0.000006378 -0.000004436 0.000000337 -0.000010863 -0.000004796 -0.000001791 -0.000007070 0.000003575 -0.000000606 -0.000004127 0.000004278 -0.000000834 -0.000005185 -0.000000796 211.04506099999992 AuxInfo=1/0/N:8;9;10;11;12;13;14;2;3;4;5;6;7;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nP0O0O0O0O0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6683,.8517,-.0223;-.8432,-.2741,-.8735;-3.1166,.6505,-.6392;-1.8116,.2971,1.4552;-1.0755,2.2064,-.0708;3.1336,.0456,1.5452;3.434,-1.0528,-.3979;.5039,-.5849,-.8137;.8731,-1.3982,-2.0019;1.2652,-.1794,.2183;-3.4176,1.0027,-2.0213;-2.2484,-1.0644,1.7432;2.6945,-.4616,.3713;4.5336,-.1436,1.846;.1917,-2.2511,-2.0775;1.8993,-1.748,-1.9489;.7402,-.7918,-2.9041;.826,.4013,1.0185;-4.4877,.8455,-2.1373;-2.8642,.3491,-2.6977;-3.1687,2.049,-2.2051;-1.554,-1.7787,1.2978;-3.2594,-1.2191,1.3645;-2.2328,-1.1518,2.8273;4.6866,.3309,2.8134;5.1545,.3342,1.0861;4.7712,-1.2074,1.9027; Gaussian 16 GINC-HAMILTON05 APULGAR Optimization Mevinphos_E CONF8 octanol EM64L-G16RevC.01 75 C1[X(C7H13O6P)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.04506099999992 AuxInfo=1/0/N:8;9;10;11;12;13;14;2;3;4;5;6;7;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nP0O0O0O0O0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6683,.8517,-.0223;-.8432,-.2741,-.8735;-3.1166,.6505,-.6392;-1.8116,.2971,1.4552;-1.0755,2.2064,-.0708;3.1336,.0456,1.5452;3.434,-1.0528,-.3979;.5039,-.5849,-.8137;.8731,-1.3982,-2.0019;1.2652,-.1794,.2183;-3.4176,1.0027,-2.0213;-2.2484,-1.0644,1.7432;2.6945,-.4616,.3713;4.5336,-.1436,1.846;.1917,-2.2511,-2.0775;1.8993,-1.748,-1.9489;.7402,-.7918,-2.9041;.826,.4013,1.0185;-4.4877,.8455,-2.1373;-2.8642,.3491,-2.6977;-3.1687,2.049,-2.2051;-1.554,-1.7787,1.2978;-3.2594,-1.2191,1.3645;-2.2328,-1.1518,2.8273;4.6866,.3309,2.8134;5.1545,.3342,1.0861;4.7712,-1.2074,1.9027; Optimization Mevinphos_E CONF8 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 31 16 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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/Mevinphos_E/gaussian/octanol/CONF8/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 2 3 4 6 6 7 8 8 9 9 9 10 10 11 11 11 12 12 12 14 14 14 2 3 4 5 8 11 12 13 14 13 9 10 15 16 17 13 18 19 20 21 22 23 24 25 26 27 1.6349 1.587 1.5847 1.4796 1.3838 1.4577 1.4585 1.3521 1.4444 1.2199 1.4865 1.345 1.0943 1.0854 1.0951 1.4649 1.0819 1.0878 1.0913 1.0911 1.0912 1.0906 1.0878 1.0883 1.0915 1.0915 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 2 3 3 4 1 1 1 13 2 2 9 8 8 8 15 15 16 8 8 13 3 3 3 19 19 20 4 4 4 22 22 23 6 6 7 6 6 6 25 25 26 1 1 1 1 1 1 2 3 4 6 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 8 11 12 14 9 10 10 15 16 17 16 17 17 13 18 18 19 20 21 20 21 21 22 23 24 23 24 24 7 10 10 25 26 27 26 27 27 99.8415 106.8632 114.2795 103.626 117.9676 112.7841 128.5756 121.7608 122.5367 116.5169 109.2788 121.0924 129.621 109.0824 111.8435 108.9919 109.935 107.4013 109.4778 125.0532 119.9766 114.9702 105.6204 109.7655 110.1391 110.2623 110.1852 110.7472 109.8698 109.9692 105.515 110.8132 110.1849 110.359 122.1676 109.5927 128.2396 105.3257 110.4332 110.4571 110.3635 110.3689 109.818 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 14 14 13 13 13 2 2 2 10 10 10 2 2 9 9 8 8 18 18 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 10 10 10 10 2 2 2 3 3 3 4 4 4 8 8 11 11 11 12 12 12 13 13 14 14 14 9 9 9 9 9 9 10 10 10 10 13 13 13 13 8 8 8 11 11 11 12 12 12 9 10 19 20 21 22 23 24 7 10 25 26 27 15 16 17 15 16 17 13 18 13 18 6 7 6 7 178.8408 -73.5557 51.9413 -68.0595 -178.2412 56.3168 -47.5245 57.3826 -173.9196 -164.8875 16.0345 -175.0307 66.1153 -56.0737 60.3906 -61.8382 179.1475 0.2085 -179.7065 179.7733 60.6212 -61.0556 -52.579 -174.4059 64.4043 126.396 4.5691 -116.6206 179.8198 -0.1133 0.9496 -178.9834 -177.5338 2.5578 2.4022 -177.5062 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00110 0.00145 0.00216 0.00236 0.00345 0.00385 0.00457 0.00686 0.01474 0.01778 0.02014 0.02126 0.03322 0.05363 0.05588 0.07298 0.08217 0.08360 0.08365 0.08365 0.08373 0.08381 0.10673 0.10962 0.11822 0.12048 0.12452 0.12539 0.12712 0.13817 0.14004 0.14394 0.14534 0.15523 0.15715 0.16705 0.18323 0.18453 0.18630 0.18875 0.18926 0.19003 0.19162 0.19349 0.20572 0.24280 0.25396 0.27211 0.28607 0.31667 0.32089 0.32849 0.33160 0.33598 0.33749 0.33880 0.33952 0.33972 0.34408 0.34447 0.34449 0.35470 0.35519 0.35659 0.35945 0.36539 0.37115 0.39079 0.39654 0.42223 0.44875 0.48976 0.61734 0.62150 0.78872 Angle between quadratic step and forces= 72.32 degrees. 1 2 0.00080278 0.00000044 0.00000041 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 3.08943 2.99904 2.99459 2.79602 2.61495 2.75473 2.75616 2.55502 2.72943 2.30532 2.80904 2.54159 2.06799 2.05116 2.06950 2.76833 2.04445 2.05559 2.06222 2.06193 2.06213 2.06101 2.05561 2.05662 2.06262 2.06270 1.74256 1.86512 1.99455 1.80861 2.05892 1.96845 2.24407 2.12513 2.13867 2.03360 1.90728 2.11346 2.26231 1.90385 1.95204 1.90227 1.91873 1.87451 1.91075 2.18259 2.09399 2.00661 1.84342 1.91577 1.92229 1.92444 1.92309 1.93290 1.91759 1.91932 1.84158 1.93406 1.92309 1.92613 2.13223 1.91275 2.23820 1.83828 1.92742 1.92784 1.92621 1.92630 1.91669 3.12136 -1.28379 0.90655 -1.18786 -3.11090 0.98291 -0.82946 1.00152 -3.03547 -2.87783 0.27985 -3.05486 1.15393 -0.97867 1.05401 -1.07928 3.12671 0.00364 -3.13647 3.13764 1.05804 -1.06562 -0.91768 -3.04396 1.12407 2.20603 0.07975 -2.03541 3.13845 -0.00198 0.01657 -3.12385 -3.09855 0.04464 0.04193 -3.09807 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00004 -0.00002 0.00001 0.00000 -0.00002 -0.00005 0.00001 -0.00000 0.00004 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00000 0.00006 -0.00001 0.00009 0.00001 0.00002 -0.00005 0.00002 -0.00002 -0.00004 -0.00000 -0.00005 -0.00001 0.00012 0.00003 -0.00005 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00009 -0.00005 0.00001 -0.00004 -0.00003 0.00002 -0.00002 0.00000 0.00001 -0.00000 0.00003 -0.00003 0.00001 0.00000 -0.00001 -0.00027 -0.00027 -0.00026 -0.00022 -0.00023 -0.00021 -0.00030 -0.00029 -0.00031 0.00062 0.00067 0.00028 0.00027 0.00029 -0.00139 -0.00137 -0.00137 -0.00012 -0.00024 -0.00030 -0.00033 -0.00032 -0.00076 -0.00066 -0.00079 -0.00082 -0.00072 -0.00084 0.00005 -0.00011 0.00012 -0.00005 -0.00109 -0.00122 -0.00093 -0.00106 -0.00006 0.00004 -0.00002 0.00001 0.00000 -0.00002 -0.00005 0.00001 -0.00000 0.00004 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00000 0.00006 -0.00001 0.00009 0.00001 0.00002 -0.00005 0.00002 -0.00002 -0.00004 -0.00000 -0.00005 -0.00001 0.00012 0.00003 -0.00005 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00009 -0.00005 0.00001 -0.00004 -0.00003 0.00002 -0.00002 0.00000 0.00001 -0.00000 0.00003 -0.00003 0.00001 0.00000 -0.00001 -0.00027 -0.00027 -0.00026 -0.00022 -0.00023 -0.00021 -0.00030 -0.00029 -0.00031 0.00062 0.00067 0.00028 0.00027 0.00029 -0.00139 -0.00137 -0.00137 -0.00012 -0.00024 -0.00030 -0.00033 -0.00032 -0.00076 -0.00066 -0.00079 -0.00082 -0.00072 -0.00084 0.00005 -0.00011 0.00012 -0.00005 -0.00109 -0.00122 -0.00093 -0.00106 3.08937 2.99908 2.99456 2.79602 2.61495 2.75470 2.75611 2.55503 2.72943 2.30536 2.80903 2.54160 2.06800 2.05116 2.06949 2.76827 2.04445 2.05559 2.06223 2.06194 2.06214 2.06101 2.05561 2.05661 2.06262 2.06270 1.74257 1.86513 1.99455 1.80860 2.05892 1.96845 2.24413 2.12512 2.13876 2.03362 1.90730 2.11341 2.26234 1.90382 1.95200 1.90227 1.91868 1.87449 1.91087 2.18262 2.09394 2.00662 1.84343 1.91576 1.92231 1.92444 1.92309 1.93289 1.91768 1.91928 1.84159 1.93402 1.92306 1.92614 2.13221 1.91276 2.23822 1.83828 1.92745 1.92781 1.92622 1.92630 1.91667 3.12109 -1.28406 0.90628 -1.18808 -3.11113 0.98270 -0.82976 1.00122 -3.03578 -2.87721 0.28053 -3.05458 1.15420 -0.97839 1.05262 -1.08065 3.12534 0.00352 -3.13671 3.13733 1.05771 -1.06594 -0.91843 -3.04461 1.12328 2.20521 0.07903 -2.03626 3.13850 -0.00209 0.01669 -3.12390 -3.09964 0.04342 0.04099 -3.09913 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.003013 0.000803 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.499301e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 408 A 394 A 394 622 408 59 59 1118.5572379029 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0241891408 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 1.634857 0.000000 1.587022 2.465427 0.000000 1.584667 2.585922 2.492939 0.000000 1.479589 2.617479 2.628735 2.552711 0.000000 5.115233 4.665510 6.648547 4.952400 4.999791 0.000000 5.459163 4.373439 6.772787 5.724758 5.573703 2.252233 0.000000 2.721918 1.383770 3.829492 3.359688 3.292147 3.588491 2.996223 0.000000 3.929376 2.341519 4.687459 4.693996 4.529891 4.447065 3.041418 1.486481 0.000000 3.118734 2.376118 4.541384 3.350143 3.354829 2.302710 2.417960 1.344952 2.562886 0.000000 2.660665 3.094462 1.457739 3.894100 3.277046 7.520336 7.335271 4.399727 4.916857 5.323728 0.000000 2.669179 3.073477 3.061075 1.458495 3.919742 5.498841 6.072438 3.787193 4.886856 3.931106 4.451016 0.000000 4.573180 3.754964 6.002261 4.696301 4.639726 1.352057 1.219924 2.493618 3.134786 1.464938 6.725126 5.165053 0.000000 6.553231 6.026763 8.082853 6.372436 6.376447 1.444355 2.659112 4.848386 5.457037 3.651472 8.915844 6.844978 2.378648 0.000000 4.160600 2.535565 4.629516 4.794396 5.049961 5.201321 3.843135 2.114431 1.094332 3.273340 4.859766 4.686130 3.932334 6.219927 0.000000 4.816430 3.293926 5.712032 5.435152 5.292843 4.116928 2.289998 2.142064 1.085429 2.749378 5.986760 5.594837 2.769569 4.890250 1.784853 0.000000 4.099647 2.626511 4.699488 5.167325 4.507110 5.121150 3.688609 2.113880 1.095133 3.224900 4.613813 5.532044 3.828420 6.113376 1.764567 1.780502 0.000000 2.740074 2.611896 4.284248 2.675568 2.839209 2.393503 3.304911 2.105560 3.516169 1.081874 5.254640 3.482187 2.157452 3.837643 4.125882 3.817951 4.100961 0.000000 3.524517 4.016657 2.040141 4.513175 4.214914 8.502093 8.329669 5.358597 5.813041 6.300397 1.087769 4.870332 7.719201 9.911047 5.611518 6.896068 5.531744 6.196167 0.000000 2.973269 2.792952 2.095669 4.284550 3.680936 7.353086 6.849955 3.970633 4.183871 5.082689 1.091282 4.700885 6.401171 8.695666 4.060034 5.258255 3.786290 5.237414 1.787832 0.000000 2.906822 3.546591 2.100200 4.278956 2.993567 7.602523 7.515583 4.728855 5.316139 5.522529 1.091128 5.111685 6.878857 8.974666 5.458894 6.337804 4.882494 5.391186 1.786866 1.795850 0.000000 2.945265 2.735665 3.477739 2.097590 4.240691 5.036163 5.318173 3.181003 4.113914 3.416258 4.714471 1.091233 4.543473 6.327147 3.829278 4.739994 4.888127 3.239622 5.224281 4.712561 5.434105 0.000000 2.956815 3.426376 2.744162 2.098377 4.308567 6.519426 6.923591 4.394264 5.333208 4.781906 4.052823 1.090638 6.083549 7.881588 4.982211 6.153926 5.865222 4.408683 4.246617 4.372278 4.840566 1.796120 0.000000 3.528848 4.049409 4.005745 2.039422 4.584350 5.645914 6.521162 4.590031 5.747147 4.470872 5.436470 1.087783 5.548627 6.911153 5.580691 6.343695 6.466700 3.878247 5.806977 5.759948 6.037105 1.786961 1.788365 0.000000 6.978384 6.673643 8.538934 6.638703 6.711102 2.025220 3.714329 5.611548 6.381193 4.324510 9.460719 7.154490 3.249656 1.088314 7.126854 5.896622 7.037369 4.258011 10.437566 9.348097 9.478606 6.759644 8.224438 7.076552 0.000000 6.931664 6.338958 8.455118 6.975994 6.607381 2.092434 2.662048 5.107087 5.555860 4.017986 9.142506 7.562505 2.682538 1.091493 6.428252 4.913589 6.056085 4.329545 10.179637 8.866632 9.113143 7.036619 8.560676 7.733931 1.789551 0.000000 7.029493 6.332463 8.493042 6.767358 7.052253 2.092758 2.665554 5.096728 5.520699 4.023277 9.345641 7.022904 2.685969 1.091532 6.156635 4.834817 6.287134 4.351377 10.308486 9.049116 9.514315 6.379727 8.048679 7.065055 1.789642 1.786239 0.000000 C7H13O6P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.04506099999992 AuxInfo=1/0/N:8;9;10;11;12;13;14;2;3;4;5;6;7;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nP0O0O0O0O0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.746,-.4122,-.4301;.9285,.7911,.3159;3.2318,-.0123,-.0415;1.4841,-1.7328,.4058;1.4223,-.5689,-1.8653;-3.3406,-.9519,-.3936;-3.4242,1.2088,.2365;-.4354,1.0237,.3371;-.69,2.4069,.8185;-1.3089,.0668,-.0237;3.8665,1.1886,-.5707;1.6073,-1.7792,1.8583;-2.7661,.2169,-.0303;-4.7835,-.9693,-.4558;-.1676,2.5569,1.7684;-1.7503,2.6019,.9445;-.2709,3.1176,.0985;-.9482,-.9033,-.3389;4.8932,1.1593,-.2126;3.3576,2.0745,-.1872;3.8477,1.1739,-1.6615;.9048,-1.0786,2.3127;2.6314,-1.5468,2.1528;1.3549,-2.7993,2.1394;-5.046,-1.9793,-.7647;-5.1421,-.243,-1.1874;-5.2103,-.7488,.5244; 1.1178141 0.3142385 0.2870442 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= 394 RedAO= T EigKep= 2.80D-06 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 408 408 408 408 408 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1067.61984340806 -1067.61984341 1 1.064338555931e+03 -4.752309619204e+03 1.501808318384e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246385471 LenY= 4246218566 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8362 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=3061849677. 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= 77815 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 2.35D-14 1.19D-09 XBig12= 1.19D+02 7.42D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 2.35D-14 1.19D-09 XBig12= 2.38D+01 1.36D+00. 81 vectors produced by pass 2 Test12= 2.35D-14 1.19D-09 XBig12= 2.18D-01 4.40D-02. 81 vectors produced by pass 3 Test12= 2.35D-14 1.19D-09 XBig12= 1.12D-03 2.69D-03. 81 vectors produced by pass 4 Test12= 2.35D-14 1.19D-09 XBig12= 2.78D-06 1.59D-04. 69 vectors produced by pass 5 Test12= 2.35D-14 1.19D-09 XBig12= 4.03D-09 4.98D-06. 18 vectors produced by pass 6 Test12= 2.35D-14 1.19D-09 XBig12= 4.52D-12 3.24D-07. 3 vectors produced by pass 7 Test12= 2.35D-14 1.19D-09 XBig12= 5.67D-15 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 6.16D-15 Solved reduced A of dimension 495 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.476 16.230 162.385 5.543 7.882 136.755 193.748 15.804 175.827 8.057 11.650 148.324 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT15102S 2024-05-16T19:56:05.000 -77.21742 -19.18655 -19.17292 -19.17290 -19.17184 -19.11707 -19.10874 -10.31307 -10.27754 -10.23075 -10.23066 -10.21788 -10.18463 -10.17213 -6.69735 -4.86028 -4.85935 -4.85767 -1.12799 -1.11239 -1.07275 -1.05563 -1.02462 -0.99480 -0.82047 -0.75920 -0.73802 -0.71314 -0.70882 -0.65479 -0.59457 -0.56272 -0.53947 -0.53169 -0.51399 -0.49656 -0.48686 -0.47814 -0.47794 -0.46987 -0.45995 -0.45357 -0.44222 -0.43251 -0.42218 -0.40431 -0.40089 -0.39482 -0.39255 -0.37225 -0.36538 -0.35881 -0.34832 -0.33408 -0.33150 -0.31787 -0.31535 -0.29219 -0.26855 -0.05294 -0.00115 0.01424 0.01627 0.01870 0.02971 0.03472 0.04325 0.04848 0.04867 0.05139 0.05928 0.06227 0.06628 0.07449 0.07546 0.07925 0.08214 0.08698 0.09110 0.09768 0.09961 0.10213 0.10861 0.11700 0.11850 0.12306 0.13235 0.14038 0.14235 0.14377 0.14935 0.15363 0.15777 0.16152 0.16650 0.16918 0.17472 0.18345 0.18522 0.18962 0.19306 0.19803 0.20236 0.20678 0.21571 0.21725 0.22233 0.23325 0.24001 0.24596 0.24884 0.25378 0.25554 0.26467 0.26562 0.27362 0.27588 0.27772 0.28081 0.29107 0.29336 0.29908 0.30321 0.30789 0.31429 0.32252 0.32562 0.33286 0.33463 0.34166 0.35081 0.35374 0.35844 0.36431 0.37794 0.38213 0.39442 0.39902 0.40695 0.41434 0.42826 0.43441 0.44315 0.45433 0.46201 0.46907 0.47490 0.48908 0.49680 0.50087 0.52521 0.53264 0.54643 0.54787 0.55649 0.56680 0.57876 0.58752 0.59500 0.60238 0.61452 0.63064 0.63715 0.64589 0.65347 0.65574 0.66410 0.67906 0.68517 0.68869 0.69514 0.70083 0.71038 0.71814 0.72481 0.73228 0.73960 0.76845 0.78930 0.81319 0.84530 0.88051 0.89540 0.90520 0.91920 0.93868 0.94430 0.95787 0.96786 0.99709 1.00004 1.00904 1.01392 1.02710 1.03287 1.05691 1.06499 1.07473 1.09132 1.09241 1.11323 1.11728 1.13447 1.15941 1.16161 1.16871 1.18317 1.19332 1.20040 1.21506 1.22877 1.23846 1.25852 1.28500 1.29149 1.30623 1.32952 1.35622 1.36756 1.38203 1.39144 1.41575 1.43867 1.44516 1.44852 1.45484 1.47723 1.49049 1.51566 1.53586 1.54021 1.54265 1.55757 1.56496 1.56604 1.57739 1.58326 1.58839 1.60584 1.61349 1.62106 1.65701 1.67844 1.68006 1.68651 1.69215 1.70202 1.70527 1.71191 1.73158 1.76095 1.76678 1.79270 1.79911 1.82162 1.82771 1.83299 1.84307 1.84913 1.87677 1.89888 1.93794 1.95024 1.98339 1.99044 2.01134 2.02451 2.02630 2.10242 2.11676 2.13329 2.13882 2.15403 2.16691 2.17249 2.18402 2.19657 2.30120 2.33694 2.42350 2.43343 2.43375 2.43964 2.46929 2.47290 2.48567 2.48999 2.49605 2.50572 2.51114 2.52152 2.52599 2.53800 2.56065 2.56224 2.56542 2.58838 2.62534 2.62607 2.63971 2.65629 2.67106 2.71847 2.75320 2.76527 2.76943 2.80493 2.81452 2.82341 2.83229 2.84897 2.86107 2.86231 2.88837 2.89861 2.93392 2.94586 2.95486 2.96876 2.98337 3.01667 3.01777 3.03811 3.04275 3.05675 3.07504 3.08789 3.10315 3.11131 3.13170 3.14061 3.17612 3.21280 3.25843 3.31373 3.36172 3.36554 3.44262 3.46414 3.58749 3.60063 3.65586 3.66657 3.78009 3.78251 3.78744 3.80424 3.80623 3.81440 3.83720 3.87303 3.96566 4.00325 4.02667 4.08128 4.12537 4.16533 4.40933 4.96951 4.97736 4.99680 5.02204 5.04622 5.04950 5.07493 5.08901 5.13699 5.21600 5.22927 5.26450 5.35803 5.45559 5.46341 5.56951 5.69996 5.84953 7.30752 13.96320 13.98181 14.11834 23.69600 23.85441 23.89820 23.90892 23.92194 23.97458 24.18916 49.86919 49.88355 49.89417 49.91500 49.95604 50.02175 163.40553 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 P O O O O O O C C C C C C C H H H H H H H H H H H H H 0.635614 -0.181791 -0.255400 -0.261570 -0.321465 -0.186303 -0.391207 -0.219769 -0.718147 0.845684 -0.316403 -0.352834 -0.523046 -0.198950 0.180926 0.190431 0.188159 0.203590 0.189207 0.194039 0.196746 0.192468 0.196621 0.189903 0.175217 0.174671 0.173611 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 P O O O O O O C C C C C C C 0.635614 -0.181791 -0.255400 -0.261570 -0.321465 -0.186303 -0.391207 -0.219769 -0.158631 1.049274 0.263589 0.226158 -0.523046 0.324549 -0.00000 1.00584557e+00 4.54289976e-01 1.92839179e+00 1.96476336e+02 1.62295033e+01 1.62384991e+02 5.54333029e+00 7.88226724e+00 1.36754962e+02 0.0006 0.0017 0.0017 10.2161 15.2352 19.4275 26.9841 43.9945 52.9013 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.9985 42.4717 52.6461 63.6990 77.9262 87.2678 111.2600 113.1030 132.9440 137.4664 165.5059 179.1427 196.4759 219.3150 240.9338 289.2232 317.7182 328.1642 349.0693 399.7466 405.0714 473.7636 494.0932 526.3070 540.6909 713.3436 752.5370 758.3178 775.1741 825.3256 863.9877 897.6949 941.8910 1021.9058 1028.3916 1054.1440 1062.4738 1068.8999 1144.2850 1169.4545 1171.4040 1172.2617 1195.3280 1197.7448 1209.1576 1236.0274 1249.2090 1385.9752 1419.8435 1456.4070 1468.1387 1472.1802 1475.6757 1476.3151 1477.0497 1481.3484 1481.8717 1482.0453 1483.4903 1486.4325 1660.3360 1711.4880 3034.5642 3047.9774 3050.0271 3052.7603 3085.6029 3125.2145 3134.2699 3138.4919 3157.4998 3162.6982 3164.1987 3181.0783 3204.6499 4.2665 4.3170 3.2416 3.7385 2.5246 2.0825 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1067.6198434 2.144E-9 8.009E-6 0.2083079 0.2256885 -1067.3941549 -1067.3932107 -1067.4586697 5.1823696,-10.4684482,5.2860786,6.1715923,10.6405164,-4.6699912 C01 [X(C7H13O6P1)] -1.3063418 -1.7743847 -0.2860586 3.7533865 -0.1588546 0.4643442 -0.6042528 3.2319797 -0.1840248 -0.6650428 -0.3750979 2.9559652 -2.8864496 0.652475 -0.2042625 1.0700515 -1.11382 -0.1807243 0.4873313 -0.2804429 -0.8168224 -1.6087346 0.1009055 -0.7534551 -0.0087812 -0.7703175 0.1081485 -0.6111816 0.2373142 -1.5536826 -0.9067801 -0.1958862 0.1742331 -0.236831 -1.4691041 0.618462 0.3991164 0.5877381 -1.4438965 -1.093499 -0.1809018 -0.0576055 0.0107193 -1.5083473 0.0192805 0.0896763 0.0639745 -0.9014605 -1.4227695 -0.1054038 -0.6927587 -0.1815926 -0.56947 -0.4410512 -0.8425332 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0.000003575 -0.000000603 -0.000004126 0.000004277 -0.000000832 -0.000005184 -0.000000795 211.04506099999992 AuxInfo=1/0/N:8;9;10;11;12;13;14;2;3;4;5;6;7;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nP0O0O0O0O0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6683,.8517,-.0223;-.8432,-.2741,-.8735;-3.1166,.6505,-.6392;-1.8116,.2971,1.4552;-1.0755,2.2064,-.0708;3.1336,.0456,1.5452;3.434,-1.0528,-.3979;.5039,-.5849,-.8137;.8731,-1.3982,-2.0019;1.2652,-.1794,.2183;-3.4176,1.0027,-2.0213;-2.2484,-1.0644,1.7432;2.6945,-.4616,.3713;4.5336,-.1436,1.846;.1917,-2.2511,-2.0775;1.8993,-1.748,-1.9489;.7402,-.7918,-2.9041;.826,.4013,1.0185;-4.4877,.8455,-2.1373;-2.8642,.3491,-2.6977;-3.1687,2.049,-2.2051;-1.554,-1.7787,1.2978;-3.2594,-1.2191,1.3645;-2.2328,-1.1518,2.8273;4.6866,.3309,2.8134;5.1545,.3342,1.0861;4.7712,-1.2074,1.9027; Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C7H13O6P)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.04506099999992 AuxInfo=1/0/N:8;9;10;11;12;13;14;2;3;4;5;6;7;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nP0O0O0O0O0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6683,.8517,-.0223;-.8432,-.2741,-.8735;-3.1166,.6505,-.6392;-1.8116,.2971,1.4552;-1.0755,2.2064,-.0708;3.1336,.0456,1.5452;3.434,-1.0528,-.3979;.5039,-.5849,-.8137;.8731,-1.3982,-2.0019;1.2652,-.1794,.2183;-3.4176,1.0027,-2.0213;-2.2484,-1.0644,1.7432;2.6945,-.4616,.3713;4.5336,-.1436,1.846;.1917,-2.2511,-2.0775;1.8993,-1.748,-1.9489;.7402,-.7918,-2.9041;.826,.4013,1.0185;-4.4877,.8455,-2.1373;-2.8642,.3491,-2.6977;-3.1687,2.049,-2.2051;-1.554,-1.7787,1.2978;-3.2594,-1.2191,1.3645;-2.2328,-1.1518,2.8273;4.6866,.3309,2.8134;5.1545,.3342,1.0861;4.7712,-1.2074,1.9027; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Mevinphos_E/gaussian/octanol/CO #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 Mevinphos_E CONF8 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 31 16 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 408 A 394 A 394 622 408 59 59 1118.5572379029 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0241891408 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.634857 0.000000 1.587022 2.465427 0.000000 1.584667 2.585922 2.492939 0.000000 1.479589 2.617479 2.628735 2.552711 0.000000 5.115233 4.665510 6.648547 4.952400 4.999791 0.000000 5.459163 4.373439 6.772787 5.724758 5.573703 2.252233 0.000000 2.721918 1.383770 3.829492 3.359688 3.292147 3.588491 2.996223 0.000000 3.929376 2.341519 4.687459 4.693996 4.529891 4.447065 3.041418 1.486481 0.000000 3.118734 2.376118 4.541384 3.350143 3.354829 2.302710 2.417960 1.344952 2.562886 0.000000 2.660665 3.094462 1.457739 3.894100 3.277046 7.520336 7.335271 4.399727 4.916857 5.323728 0.000000 2.669179 3.073477 3.061075 1.458495 3.919742 5.498841 6.072438 3.787193 4.886856 3.931106 4.451016 0.000000 4.573180 3.754964 6.002261 4.696301 4.639726 1.352057 1.219924 2.493618 3.134786 1.464938 6.725126 5.165053 0.000000 6.553231 6.026763 8.082853 6.372436 6.376447 1.444355 2.659112 4.848386 5.457037 3.651472 8.915844 6.844978 2.378648 0.000000 4.160600 2.535565 4.629516 4.794396 5.049961 5.201321 3.843135 2.114431 1.094332 3.273340 4.859766 4.686130 3.932334 6.219927 0.000000 4.816430 3.293926 5.712032 5.435152 5.292843 4.116928 2.289998 2.142064 1.085429 2.749378 5.986760 5.594837 2.769569 4.890250 1.784853 0.000000 4.099647 2.626511 4.699488 5.167325 4.507110 5.121150 3.688609 2.113880 1.095133 3.224900 4.613813 5.532044 3.828420 6.113376 1.764567 1.780502 0.000000 2.740074 2.611896 4.284248 2.675568 2.839209 2.393503 3.304911 2.105560 3.516169 1.081874 5.254640 3.482187 2.157452 3.837643 4.125882 3.817951 4.100961 0.000000 3.524517 4.016657 2.040141 4.513175 4.214914 8.502093 8.329669 5.358597 5.813041 6.300397 1.087769 4.870332 7.719201 9.911047 5.611518 6.896068 5.531744 6.196167 0.000000 2.973269 2.792952 2.095669 4.284550 3.680936 7.353086 6.849955 3.970633 4.183871 5.082689 1.091282 4.700885 6.401171 8.695666 4.060034 5.258255 3.786290 5.237414 1.787832 0.000000 2.906822 3.546591 2.100200 4.278956 2.993567 7.602523 7.515583 4.728855 5.316139 5.522529 1.091128 5.111685 6.878857 8.974666 5.458894 6.337804 4.882494 5.391186 1.786866 1.795850 0.000000 2.945265 2.735665 3.477739 2.097590 4.240691 5.036163 5.318173 3.181003 4.113914 3.416258 4.714471 1.091233 4.543473 6.327147 3.829278 4.739994 4.888127 3.239622 5.224281 4.712561 5.434105 0.000000 2.956815 3.426376 2.744162 2.098377 4.308567 6.519426 6.923591 4.394264 5.333208 4.781906 4.052823 1.090638 6.083549 7.881588 4.982211 6.153926 5.865222 4.408683 4.246617 4.372278 4.840566 1.796120 0.000000 3.528848 4.049409 4.005745 2.039422 4.584350 5.645914 6.521162 4.590031 5.747147 4.470872 5.436470 1.087783 5.548627 6.911153 5.580691 6.343695 6.466700 3.878247 5.806977 5.759948 6.037105 1.786961 1.788365 0.000000 6.978384 6.673643 8.538934 6.638703 6.711102 2.025220 3.714329 5.611548 6.381193 4.324510 9.460719 7.154490 3.249656 1.088314 7.126854 5.896622 7.037369 4.258011 10.437566 9.348097 9.478606 6.759644 8.224438 7.076552 0.000000 6.931664 6.338958 8.455118 6.975994 6.607381 2.092434 2.662048 5.107087 5.555860 4.017986 9.142506 7.562505 2.682538 1.091493 6.428252 4.913589 6.056085 4.329545 10.179637 8.866632 9.113143 7.036619 8.560676 7.733931 1.789551 0.000000 7.029493 6.332463 8.493042 6.767358 7.052253 2.092758 2.665554 5.096728 5.520699 4.023277 9.345641 7.022904 2.685969 1.091532 6.156635 4.834817 6.287134 4.351377 10.308486 9.049116 9.514315 6.379727 8.048679 7.065055 1.789642 1.786239 0.000000 C7H13O6P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.04506099999992 AuxInfo=1/0/N:8;9;10;11;12;13;14;2;3;4;5;6;7;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nP0O0O0O0O0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.746,-.4122,-.4301;.9285,.7911,.3159;3.2318,-.0123,-.0415;1.4841,-1.7328,.4058;1.4223,-.5689,-1.8653;-3.3406,-.9519,-.3936;-3.4242,1.2088,.2365;-.4354,1.0237,.3371;-.69,2.4069,.8185;-1.3089,.0668,-.0237;3.8665,1.1886,-.5707;1.6073,-1.7792,1.8583;-2.7661,.2169,-.0303;-4.7835,-.9693,-.4558;-.1676,2.5569,1.7684;-1.7503,2.6019,.9445;-.2709,3.1176,.0985;-.9482,-.9033,-.3389;4.8932,1.1593,-.2126;3.3576,2.0745,-.1872;3.8477,1.1739,-1.6615;.9048,-1.0786,2.3127;2.6314,-1.5468,2.1528;1.3549,-2.7993,2.1394;-5.046,-1.9793,-.7647;-5.1421,-.243,-1.1874;-5.2103,-.7488,.5244; 1.1178141 0.3142385 0.2870442 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= 394 RedAO= T EigKep= 2.80D-06 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 408 408 408 408 408 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1067.61984340806 -1067.61984341 1 1.064338556507e+03 -4.752309618609e+03 1.501808317212e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246385471 LenY= 4246218566 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. PT311.600S 2024-05-16T19:56:20.000 -77.21742 -19.18655 -19.17292 -19.17290 -19.17184 -19.11707 -19.10874 -10.31307 -10.27754 -10.23075 -10.23066 -10.21788 -10.18463 -10.17213 -6.69735 -4.86028 -4.85935 -4.85767 -1.12799 -1.11239 -1.07275 -1.05563 -1.02462 -0.99480 -0.82047 -0.75920 -0.73802 -0.71314 -0.70882 -0.65479 -0.59457 -0.56272 -0.53947 -0.53169 -0.51399 -0.49656 -0.48686 -0.47814 -0.47794 -0.46987 -0.45995 -0.45357 -0.44222 -0.43251 -0.42218 -0.40431 -0.40089 -0.39482 -0.39255 -0.37225 -0.36538 -0.35881 -0.34832 -0.33408 -0.33150 -0.31787 -0.31535 -0.29219 -0.26855 -0.05294 -0.00115 0.01424 0.01627 0.01870 0.02971 0.03472 0.04325 0.04848 0.04867 0.05139 0.05928 0.06227 0.06628 0.07449 0.07546 0.07925 0.08214 0.08698 0.09110 0.09768 0.09961 0.10213 0.10861 0.11700 0.11850 0.12306 0.13235 0.14038 0.14235 0.14377 0.14935 0.15363 0.15777 0.16152 0.16650 0.16918 0.17472 0.18345 0.18522 0.18962 0.19306 0.19803 0.20236 0.20678 0.21571 0.21725 0.22233 0.23325 0.24001 0.24596 0.24884 0.25378 0.25554 0.26467 0.26562 0.27362 0.27588 0.27772 0.28081 0.29107 0.29336 0.29908 0.30321 0.30789 0.31429 0.32252 0.32562 0.33286 0.33463 0.34166 0.35081 0.35374 0.35844 0.36431 0.37794 0.38213 0.39442 0.39902 0.40695 0.41434 0.42826 0.43441 0.44315 0.45433 0.46201 0.46907 0.47490 0.48908 0.49680 0.50087 0.52521 0.53264 0.54643 0.54787 0.55649 0.56680 0.57876 0.58752 0.59500 0.60238 0.61452 0.63064 0.63715 0.64589 0.65347 0.65574 0.66410 0.67906 0.68517 0.68869 0.69514 0.70083 0.71038 0.71814 0.72481 0.73228 0.73960 0.76845 0.78930 0.81319 0.84530 0.88051 0.89540 0.90520 0.91920 0.93868 0.94430 0.95787 0.96786 0.99709 1.00004 1.00904 1.01392 1.02710 1.03287 1.05691 1.06499 1.07473 1.09132 1.09241 1.11323 1.11728 1.13447 1.15941 1.16161 1.16871 1.18317 1.19332 1.20040 1.21506 1.22877 1.23846 1.25852 1.28500 1.29149 1.30623 1.32952 1.35622 1.36756 1.38203 1.39144 1.41575 1.43867 1.44516 1.44852 1.45484 1.47723 1.49049 1.51566 1.53586 1.54021 1.54265 1.55757 1.56496 1.56604 1.57739 1.58326 1.58839 1.60584 1.61349 1.62106 1.65701 1.67844 1.68006 1.68651 1.69215 1.70202 1.70527 1.71191 1.73158 1.76095 1.76678 1.79270 1.79911 1.82162 1.82771 1.83299 1.84307 1.84913 1.87677 1.89888 1.93794 1.95024 1.98339 1.99044 2.01134 2.02451 2.02630 2.10242 2.11676 2.13329 2.13882 2.15403 2.16691 2.17249 2.18402 2.19657 2.30120 2.33694 2.42350 2.43343 2.43375 2.43964 2.46929 2.47290 2.48567 2.48999 2.49605 2.50572 2.51114 2.52152 2.52599 2.53800 2.56065 2.56224 2.56542 2.58838 2.62534 2.62607 2.63971 2.65629 2.67106 2.71847 2.75320 2.76527 2.76943 2.80493 2.81452 2.82341 2.83229 2.84897 2.86107 2.86231 2.88837 2.89861 2.93392 2.94586 2.95486 2.96876 2.98337 3.01667 3.01777 3.03811 3.04275 3.05675 3.07504 3.08789 3.10315 3.11131 3.13170 3.14061 3.17612 3.21280 3.25843 3.31373 3.36172 3.36554 3.44262 3.46414 3.58749 3.60063 3.65586 3.66657 3.78009 3.78251 3.78744 3.80424 3.80623 3.81440 3.83720 3.87303 3.96566 4.00325 4.02667 4.08128 4.12537 4.16533 4.40933 4.96951 4.97736 4.99680 5.02204 5.04623 5.04950 5.07493 5.08901 5.13699 5.21600 5.22927 5.26450 5.35803 5.45559 5.46341 5.56951 5.69996 5.84953 7.30752 13.96320 13.98181 14.11834 23.69600 23.85441 23.89820 23.90892 23.92194 23.97458 24.18916 49.86919 49.88355 49.89417 49.91500 49.95604 50.02175 163.40553 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 P O O O O O O C C C C C C C H H H H H H H H H H H H H 0.635614 -0.181791 -0.255400 -0.261570 -0.321465 -0.186304 -0.391207 -0.219769 -0.718147 0.845684 -0.316403 -0.352834 -0.523046 -0.198950 0.180926 0.190431 0.188159 0.203590 0.189207 0.194039 0.196746 0.192468 0.196621 0.189903 0.175217 0.174671 0.173611 -0.00000 2.5566 1.1547 4.9015 5.6475 -74.9627 -86.3269 -92.4829 16.3956 7.5282 -7.5763 9.6281 -1.7360 -7.8921 16.3956 7.5282 -7.5763 19.6064 2.0022 30.5905 19.8478 -23.3336 -18.3856 -0.3330 -3.1985 11.1567 -14.8168 -3088.1048 -841.1970 -506.6386 338.9200 49.0718 30.2663 -19.9080 42.6947 -32.1290 -752.9509 -673.2561 -206.8428 -34.5873 17.8603 -3.9460 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON05 APULGAR 2024-05-16T00:00:00.000 0 Wavefunction Mevinphos_ECONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1067.6198434 RMSD=2.144e-09 Dipole=-1.3063417,-1.774385,-0.2860591 Quadrupole=5.1823717,-10.4684483,5.2860767,6.1715907,10.6405148,-4.669991 PG=C01 [X(C7H13O6P1)] 0 -1.6683397033 0.8516708073 -0.0222795732 0 -0.8431573541 -0.2740602703 -0.8734908196 0 -3.1166360522 0.6504563965 -0.6391982472 0 -1.8115737622 0.2970602957 1.4552390239 0 -1.0755373969 2.2064447465 -0.0708130224 0 3.1336180737 0.0455630915 1.5452035415 0 3.434027269 -1.0528471771 -0.3979389916 0 0.5039207215 -0.5849085904 -0.8137082619 0 0.8731379975 -1.3981807283 -2.0019392743 0 1.2651667222 -0.17943238 0.2182743717 0 -3.4176493321 1.0027045714 -2.0213395884 0 -2.2483996093 -1.0643653112 1.7431811854 0 2.6945098111 -0.4615762218 0.3712986609 0 4.5335882067 -0.143604761 1.8459683504 0 0.1916547333 -2.2510774786 -2.0775079166 0 1.8992949831 -1.7479592383 -1.9489091808 0 0.740199727 -0.7917984896 -2.904128436 0 0.826048654 0.4013181921 1.0184966077 0 -4.4877388242 0.8455076646 -2.137266486 0 -2.8641937594 0.3491281991 -2.6976696012 0 -3.1687294841 2.0490454206 -2.2051079873 0 -1.5540062018 -1.7786963624 1.2978283849 0 -3.2594200677 -1.2190842839 1.3645120768 0 -2.2328391671 -1.1517777373 2.8273344302 0 4.6866350631 0.3308807852 2.8133707065 0 5.1545460536 0.3342394142 1.0860778361 0 4.7712337533 -1.2074391809 1.9027476708 Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C7H13O6P)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.04506099999992 AuxInfo=1/0/N:8;9;10;11;12;13;14;2;3;4;5;6;7;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nP0O0O0O0O0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6683,.8517,-.0223;-.8432,-.2741,-.8735;-3.1166,.6505,-.6392;-1.8116,.2971,1.4552;-1.0755,2.2064,-.0708;3.1336,.0456,1.5452;3.434,-1.0528,-.3979;.5039,-.5849,-.8137;.8731,-1.3982,-2.0019;1.2652,-.1794,.2183;-3.4176,1.0027,-2.0213;-2.2484,-1.0644,1.7432;2.6945,-.4616,.3713;4.5336,-.1436,1.846;.1917,-2.2511,-2.0775;1.8993,-1.748,-1.9489;.7402,-.7918,-2.9041;.826,.4013,1.0185;-4.4877,.8455,-2.1373;-2.8642,.3491,-2.6977;-3.1687,2.049,-2.2051;-1.554,-1.7787,1.2978;-3.2594,-1.2191,1.3645;-2.2328,-1.1518,2.8273;4.6866,.3309,2.8134;5.1545,.3342,1.0861;4.7712,-1.2074,1.9027; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Mevinphos_E/gaussian/octanol/CO #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 Mevinphos_E CONF8 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 31 16 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 408 A 394 A 394 622 408 59 59 1118.5572379029 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0241891408 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.634857 0.000000 1.587022 2.465427 0.000000 1.584667 2.585922 2.492939 0.000000 1.479589 2.617479 2.628735 2.552711 0.000000 5.115233 4.665510 6.648547 4.952400 4.999791 0.000000 5.459163 4.373439 6.772787 5.724758 5.573703 2.252233 0.000000 2.721918 1.383770 3.829492 3.359688 3.292147 3.588491 2.996223 0.000000 3.929376 2.341519 4.687459 4.693996 4.529891 4.447065 3.041418 1.486481 0.000000 3.118734 2.376118 4.541384 3.350143 3.354829 2.302710 2.417960 1.344952 2.562886 0.000000 2.660665 3.094462 1.457739 3.894100 3.277046 7.520336 7.335271 4.399727 4.916857 5.323728 0.000000 2.669179 3.073477 3.061075 1.458495 3.919742 5.498841 6.072438 3.787193 4.886856 3.931106 4.451016 0.000000 4.573180 3.754964 6.002261 4.696301 4.639726 1.352057 1.219924 2.493618 3.134786 1.464938 6.725126 5.165053 0.000000 6.553231 6.026763 8.082853 6.372436 6.376447 1.444355 2.659112 4.848386 5.457037 3.651472 8.915844 6.844978 2.378648 0.000000 4.160600 2.535565 4.629516 4.794396 5.049961 5.201321 3.843135 2.114431 1.094332 3.273340 4.859766 4.686130 3.932334 6.219927 0.000000 4.816430 3.293926 5.712032 5.435152 5.292843 4.116928 2.289998 2.142064 1.085429 2.749378 5.986760 5.594837 2.769569 4.890250 1.784853 0.000000 4.099647 2.626511 4.699488 5.167325 4.507110 5.121150 3.688609 2.113880 1.095133 3.224900 4.613813 5.532044 3.828420 6.113376 1.764567 1.780502 0.000000 2.740074 2.611896 4.284248 2.675568 2.839209 2.393503 3.304911 2.105560 3.516169 1.081874 5.254640 3.482187 2.157452 3.837643 4.125882 3.817951 4.100961 0.000000 3.524517 4.016657 2.040141 4.513175 4.214914 8.502093 8.329669 5.358597 5.813041 6.300397 1.087769 4.870332 7.719201 9.911047 5.611518 6.896068 5.531744 6.196167 0.000000 2.973269 2.792952 2.095669 4.284550 3.680936 7.353086 6.849955 3.970633 4.183871 5.082689 1.091282 4.700885 6.401171 8.695666 4.060034 5.258255 3.786290 5.237414 1.787832 0.000000 2.906822 3.546591 2.100200 4.278956 2.993567 7.602523 7.515583 4.728855 5.316139 5.522529 1.091128 5.111685 6.878857 8.974666 5.458894 6.337804 4.882494 5.391186 1.786866 1.795850 0.000000 2.945265 2.735665 3.477739 2.097590 4.240691 5.036163 5.318173 3.181003 4.113914 3.416258 4.714471 1.091233 4.543473 6.327147 3.829278 4.739994 4.888127 3.239622 5.224281 4.712561 5.434105 0.000000 2.956815 3.426376 2.744162 2.098377 4.308567 6.519426 6.923591 4.394264 5.333208 4.781906 4.052823 1.090638 6.083549 7.881588 4.982211 6.153926 5.865222 4.408683 4.246617 4.372278 4.840566 1.796120 0.000000 3.528848 4.049409 4.005745 2.039422 4.584350 5.645914 6.521162 4.590031 5.747147 4.470872 5.436470 1.087783 5.548627 6.911153 5.580691 6.343695 6.466700 3.878247 5.806977 5.759948 6.037105 1.786961 1.788365 0.000000 6.978384 6.673643 8.538934 6.638703 6.711102 2.025220 3.714329 5.611548 6.381193 4.324510 9.460719 7.154490 3.249656 1.088314 7.126854 5.896622 7.037369 4.258011 10.437566 9.348097 9.478606 6.759644 8.224438 7.076552 0.000000 6.931664 6.338958 8.455118 6.975994 6.607381 2.092434 2.662048 5.107087 5.555860 4.017986 9.142506 7.562505 2.682538 1.091493 6.428252 4.913589 6.056085 4.329545 10.179637 8.866632 9.113143 7.036619 8.560676 7.733931 1.789551 0.000000 7.029493 6.332463 8.493042 6.767358 7.052253 2.092758 2.665554 5.096728 5.520699 4.023277 9.345641 7.022904 2.685969 1.091532 6.156635 4.834817 6.287134 4.351377 10.308486 9.049116 9.514315 6.379727 8.048679 7.065055 1.789642 1.786239 0.000000 C7H13O6P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.04506099999992 AuxInfo=1/0/N:8;9;10;11;12;13;14;2;3;4;5;6;7;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nP0O0O0O0O0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.746,-.4122,-.4301;.9285,.7911,.3159;3.2318,-.0123,-.0415;1.4841,-1.7328,.4058;1.4223,-.5689,-1.8653;-3.3406,-.9519,-.3936;-3.4242,1.2088,.2365;-.4354,1.0237,.3371;-.69,2.4069,.8185;-1.3089,.0668,-.0237;3.8665,1.1886,-.5707;1.6073,-1.7792,1.8583;-2.7661,.2169,-.0303;-4.7835,-.9693,-.4558;-.1676,2.5569,1.7684;-1.7503,2.6019,.9445;-.2709,3.1176,.0985;-.9482,-.9033,-.3389;4.8932,1.1593,-.2126;3.3576,2.0745,-.1872;3.8477,1.1739,-1.6615;.9048,-1.0786,2.3127;2.6314,-1.5468,2.1528;1.3549,-2.7993,2.1394;-5.046,-1.9793,-.7647;-5.1421,-.243,-1.1874;-5.2103,-.7488,.5244; 1.1178141 0.3142385 0.2870442 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= 394 RedAO= T EigKep= 2.80D-06 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 408 408 408 408 408 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1067.61984340805 -1067.61984341 1 1.064338556507e+03 -4.752309618609e+03 1.501808317212e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246385471 LenY= 4246218566 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 5.0721 244.44 0.0013 0.000 58 60 0.69681 -1067.43344722 2 Singlet-A 5.4618 227.00 0.5772 0.000 59 60 0.69623 3 Singlet-A 6.4594 191.94 0.0079 0.000 56 60 0.68742 4 Singlet-A 6.4888 191.07 0.0042 0.000 59 61 0.68574 5 Singlet-A 6.5247 190.02 0.0735 0.000 57 60 0.69608 6 Singlet-A 6.8000 182.33 0.0016 0.000 53 60 0.18562 55 60 0.66881 7 Singlet-A 6.9180 179.22 0.0267 0.000 54 60 0.68177 59 62 -0.11325 8 Singlet-A 6.9919 177.33 0.0047 0.000 54 60 0.12785 59 62 0.64428 59 63 -0.22556 9 Singlet-A 7.1147 174.26 0.0065 0.000 59 62 0.22054 59 63 0.64777 59 66 0.10195 10 Singlet-A 7.1778 172.73 0.0040 0.000 52 60 -0.10969 53 60 0.40625 55 60 -0.13189 59 64 0.51888 PT8128.500S 2024-05-16T20:02:16.000 -77.21742 -19.18655 -19.17292 -19.17290 -19.17184 -19.11707 -19.10874 -10.31307 -10.27754 -10.23075 -10.23066 -10.21788 -10.18463 -10.17213 -6.69735 -4.86028 -4.85935 -4.85767 -1.12799 -1.11239 -1.07275 -1.05563 -1.02462 -0.99480 -0.82047 -0.75920 -0.73802 -0.71314 -0.70882 -0.65479 -0.59457 -0.56272 -0.53947 -0.53169 -0.51399 -0.49656 -0.48686 -0.47814 -0.47794 -0.46987 -0.45995 -0.45357 -0.44222 -0.43251 -0.42218 -0.40431 -0.40089 -0.39482 -0.39255 -0.37225 -0.36538 -0.35881 -0.34832 -0.33408 -0.33150 -0.31787 -0.31535 -0.29219 -0.26855 -0.05294 -0.00115 0.01424 0.01627 0.01870 0.02971 0.03472 0.04325 0.04848 0.04867 0.05139 0.05928 0.06227 0.06628 0.07449 0.07546 0.07925 0.08214 0.08698 0.09110 0.09768 0.09961 0.10213 0.10861 0.11700 0.11850 0.12306 0.13235 0.14038 0.14235 0.14377 0.14935 0.15363 0.15777 0.16152 0.16650 0.16918 0.17472 0.18345 0.18522 0.18962 0.19306 0.19803 0.20236 0.20678 0.21571 0.21725 0.22233 0.23325 0.24001 0.24596 0.24884 0.25378 0.25554 0.26467 0.26562 0.27362 0.27588 0.27772 0.28081 0.29107 0.29336 0.29908 0.30321 0.30789 0.31429 0.32252 0.32562 0.33286 0.33463 0.34166 0.35081 0.35374 0.35844 0.36431 0.37794 0.38213 0.39442 0.39902 0.40695 0.41434 0.42826 0.43441 0.44315 0.45433 0.46201 0.46907 0.47490 0.48908 0.49680 0.50087 0.52521 0.53264 0.54643 0.54787 0.55649 0.56680 0.57876 0.58752 0.59500 0.60238 0.61452 0.63064 0.63715 0.64589 0.65347 0.65574 0.66410 0.67906 0.68517 0.68869 0.69514 0.70083 0.71038 0.71814 0.72481 0.73228 0.73960 0.76845 0.78930 0.81319 0.84530 0.88051 0.89540 0.90520 0.91920 0.93868 0.94430 0.95787 0.96786 0.99709 1.00004 1.00904 1.01392 1.02710 1.03287 1.05691 1.06499 1.07473 1.09132 1.09241 1.11323 1.11728 1.13447 1.15941 1.16161 1.16871 1.18317 1.19332 1.20040 1.21506 1.22877 1.23846 1.25852 1.28500 1.29149 1.30623 1.32952 1.35622 1.36756 1.38203 1.39144 1.41575 1.43867 1.44516 1.44852 1.45484 1.47723 1.49049 1.51566 1.53586 1.54021 1.54265 1.55757 1.56496 1.56604 1.57739 1.58326 1.58839 1.60584 1.61349 1.62106 1.65701 1.67844 1.68006 1.68651 1.69215 1.70202 1.70527 1.71191 1.73158 1.76095 1.76678 1.79270 1.79911 1.82162 1.82771 1.83299 1.84307 1.84913 1.87677 1.89888 1.93794 1.95024 1.98339 1.99044 2.01134 2.02451 2.02630 2.10242 2.11676 2.13329 2.13882 2.15403 2.16691 2.17249 2.18402 2.19657 2.30120 2.33694 2.42350 2.43343 2.43375 2.43964 2.46929 2.47290 2.48567 2.48999 2.49605 2.50572 2.51114 2.52152 2.52599 2.53800 2.56065 2.56224 2.56542 2.58838 2.62534 2.62607 2.63971 2.65629 2.67106 2.71847 2.75320 2.76527 2.76943 2.80493 2.81452 2.82341 2.83229 2.84897 2.86107 2.86231 2.88837 2.89861 2.93392 2.94586 2.95486 2.96876 2.98337 3.01667 3.01777 3.03811 3.04275 3.05675 3.07504 3.08789 3.10315 3.11131 3.13170 3.14061 3.17612 3.21280 3.25843 3.31373 3.36172 3.36554 3.44262 3.46414 3.58749 3.60063 3.65586 3.66657 3.78009 3.78251 3.78744 3.80424 3.80623 3.81440 3.83720 3.87303 3.96566 4.00325 4.02667 4.08128 4.12537 4.16533 4.40933 4.96951 4.97736 4.99680 5.02204 5.04623 5.04950 5.07493 5.08901 5.13699 5.21600 5.22927 5.26450 5.35803 5.45559 5.46341 5.56951 5.69996 5.84953 7.30752 13.96320 13.98181 14.11834 23.69600 23.85441 23.89820 23.90892 23.92194 23.97458 24.18916 49.86919 49.88355 49.89417 49.91500 49.95604 50.02175 163.40553 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 P O O O O O O C C C C C C C H H H H H H H H H H H H H 0.635614 -0.181791 -0.255400 -0.261570 -0.321465 -0.186304 -0.391207 -0.219769 -0.718147 0.845684 -0.316403 -0.352834 -0.523046 -0.198950 0.180926 0.190431 0.188159 0.203590 0.189207 0.194039 0.196746 0.192468 0.196621 0.189903 0.175217 0.174671 0.173611 -0.00000 2.5566 1.1547 4.9015 5.6475 -74.9627 -86.3269 -92.4829 16.3956 7.5282 -7.5763 9.6281 -1.7360 -7.8921 16.3956 7.5282 -7.5763 19.6064 2.0022 30.5905 19.8478 -23.3336 -18.3856 -0.3330 -3.1985 11.1567 -14.8168 -3088.1048 -841.1970 -506.6386 338.9200 49.0718 30.2663 -19.9080 42.6947 -32.1290 -752.9509 -673.2561 -206.8428 -34.5873 17.8603 -3.9460 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON05 APULGAR 2024-05-16T00:00:00.000 0 Electronic spectrum Mevinphos_E CONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1067.6198434 RMSD=2.789e-09 PG=C01 [X(C7H13O6P1)] 0 -1.6683397033 0.8516708073 -0.0222795732 0 -0.8431573541 -0.2740602703 -0.8734908196 0 -3.1166360522 0.6504563965 -0.6391982472 0 -1.8115737622 0.2970602957 1.4552390239 0 -1.0755373969 2.2064447465 -0.0708130224 0 3.1336180737 0.0455630915 1.5452035415 0 3.434027269 -1.0528471771 -0.3979389916 0 0.5039207215 -0.5849085904 -0.8137082619 0 0.8731379975 -1.3981807283 -2.0019392743 0 1.2651667222 -0.17943238 0.2182743717 0 -3.4176493321 1.0027045714 -2.0213395884 0 -2.2483996093 -1.0643653112 1.7431811854 0 2.6945098111 -0.4615762218 0.3712986609 0 4.5335882067 -0.143604761 1.8459683504 0 0.1916547333 -2.2510774786 -2.0775079166 0 1.8992949831 -1.7479592383 -1.9489091808 0 0.740199727 -0.7917984896 -2.904128436 0 0.826048654 0.4013181921 1.0184966077 0 -4.4877388242 0.8455076646 -2.137266486 0 -2.8641937594 0.3491281991 -2.6976696012 0 -3.1687294841 2.0490454206 -2.2051079873 0 -1.5540062018 -1.7786963624 1.2978283849 0 -3.2594200677 -1.2190842839 1.3645120768 0 -2.2328391671 -1.1517777373 2.8273344302 0 4.6866350631 0.3308807852 2.8133707065 0 5.1545460536 0.3342394142 1.0860778361 0 4.7712337533 -1.2074391809 1.9027476708 Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C7H13O6P)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.04506099999992 AuxInfo=1/0/N:8;9;10;11;12;13;14;2;3;4;5;6;7;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nP0O0O0O0O0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6683,.8517,-.0223;-.8432,-.2741,-.8735;-3.1166,.6505,-.6392;-1.8116,.2971,1.4552;-1.0755,2.2064,-.0708;3.1336,.0456,1.5452;3.434,-1.0528,-.3979;.5039,-.5849,-.8137;.8731,-1.3982,-2.0019;1.2652,-.1794,.2183;-3.4176,1.0027,-2.0213;-2.2484,-1.0644,1.7432;2.6945,-.4616,.3713;4.5336,-.1436,1.846;.1917,-2.2511,-2.0775;1.8993,-1.748,-1.9489;.7402,-.7918,-2.9041;.826,.4013,1.0185;-4.4877,.8455,-2.1373;-2.8642,.3491,-2.6977;-3.1687,2.049,-2.2051;-1.554,-1.7787,1.2978;-3.2594,-1.2191,1.3645;-2.2328,-1.1518,2.8273;4.6866,.3309,2.8134;5.1545,.3342,1.0861;4.7712,-1.2074,1.9027; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Mevinphos_E/gaussian/octanol/CO #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 Mevinphos_E CONF8 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 31 16 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 755 A 671 A 671 969 755 59 59 1118.5572379029 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0241891408 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.634857 0.000000 1.587022 2.465427 0.000000 1.584667 2.585922 2.492939 0.000000 1.479589 2.617479 2.628735 2.552711 0.000000 5.115233 4.665510 6.648547 4.952400 4.999791 0.000000 5.459163 4.373439 6.772787 5.724758 5.573703 2.252233 0.000000 2.721918 1.383770 3.829492 3.359688 3.292147 3.588491 2.996223 0.000000 3.929376 2.341519 4.687459 4.693996 4.529891 4.447065 3.041418 1.486481 0.000000 3.118734 2.376118 4.541384 3.350143 3.354829 2.302710 2.417960 1.344952 2.562886 0.000000 2.660665 3.094462 1.457739 3.894100 3.277046 7.520336 7.335271 4.399727 4.916857 5.323728 0.000000 2.669179 3.073477 3.061075 1.458495 3.919742 5.498841 6.072438 3.787193 4.886856 3.931106 4.451016 0.000000 4.573180 3.754964 6.002261 4.696301 4.639726 1.352057 1.219924 2.493618 3.134786 1.464938 6.725126 5.165053 0.000000 6.553231 6.026763 8.082853 6.372436 6.376447 1.444355 2.659112 4.848386 5.457037 3.651472 8.915844 6.844978 2.378648 0.000000 4.160600 2.535565 4.629516 4.794396 5.049961 5.201321 3.843135 2.114431 1.094332 3.273340 4.859766 4.686130 3.932334 6.219927 0.000000 4.816430 3.293926 5.712032 5.435152 5.292843 4.116928 2.289998 2.142064 1.085429 2.749378 5.986760 5.594837 2.769569 4.890250 1.784853 0.000000 4.099647 2.626511 4.699488 5.167325 4.507110 5.121150 3.688609 2.113880 1.095133 3.224900 4.613813 5.532044 3.828420 6.113376 1.764567 1.780502 0.000000 2.740074 2.611896 4.284248 2.675568 2.839209 2.393503 3.304911 2.105560 3.516169 1.081874 5.254640 3.482187 2.157452 3.837643 4.125882 3.817951 4.100961 0.000000 3.524517 4.016657 2.040141 4.513175 4.214914 8.502093 8.329669 5.358597 5.813041 6.300397 1.087769 4.870332 7.719201 9.911047 5.611518 6.896068 5.531744 6.196167 0.000000 2.973269 2.792952 2.095669 4.284550 3.680936 7.353086 6.849955 3.970633 4.183871 5.082689 1.091282 4.700885 6.401171 8.695666 4.060034 5.258255 3.786290 5.237414 1.787832 0.000000 2.906822 3.546591 2.100200 4.278956 2.993567 7.602523 7.515583 4.728855 5.316139 5.522529 1.091128 5.111685 6.878857 8.974666 5.458894 6.337804 4.882494 5.391186 1.786866 1.795850 0.000000 2.945265 2.735665 3.477739 2.097590 4.240691 5.036163 5.318173 3.181003 4.113914 3.416258 4.714471 1.091233 4.543473 6.327147 3.829278 4.739994 4.888127 3.239622 5.224281 4.712561 5.434105 0.000000 2.956815 3.426376 2.744162 2.098377 4.308567 6.519426 6.923591 4.394264 5.333208 4.781906 4.052823 1.090638 6.083549 7.881588 4.982211 6.153926 5.865222 4.408683 4.246617 4.372278 4.840566 1.796120 0.000000 3.528848 4.049409 4.005745 2.039422 4.584350 5.645914 6.521162 4.590031 5.747147 4.470872 5.436470 1.087783 5.548627 6.911153 5.580691 6.343695 6.466700 3.878247 5.806977 5.759948 6.037105 1.786961 1.788365 0.000000 6.978384 6.673643 8.538934 6.638703 6.711102 2.025220 3.714329 5.611548 6.381193 4.324510 9.460719 7.154490 3.249656 1.088314 7.126854 5.896622 7.037369 4.258011 10.437566 9.348097 9.478606 6.759644 8.224438 7.076552 0.000000 6.931664 6.338958 8.455118 6.975994 6.607381 2.092434 2.662048 5.107087 5.555860 4.017986 9.142506 7.562505 2.682538 1.091493 6.428252 4.913589 6.056085 4.329545 10.179637 8.866632 9.113143 7.036619 8.560676 7.733931 1.789551 0.000000 7.029493 6.332463 8.493042 6.767358 7.052253 2.092758 2.665554 5.096728 5.520699 4.023277 9.345641 7.022904 2.685969 1.091532 6.156635 4.834817 6.287134 4.351377 10.308486 9.049116 9.514315 6.379727 8.048679 7.065055 1.789642 1.786239 0.000000 C7H13O6P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.04506099999992 AuxInfo=1/0/N:8;9;10;11;12;13;14;2;3;4;5;6;7;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nP0O0O0O0O0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.746,-.4122,-.4301;.9285,.7911,.3159;3.2318,-.0123,-.0415;1.4841,-1.7328,.4058;1.4223,-.5689,-1.8653;-3.3406,-.9519,-.3936;-3.4242,1.2088,.2365;-.4354,1.0237,.3371;-.69,2.4069,.8185;-1.3089,.0668,-.0237;3.8665,1.1886,-.5707;1.6073,-1.7792,1.8583;-2.7661,.2169,-.0303;-4.7835,-.9693,-.4558;-.1676,2.5569,1.7684;-1.7503,2.6019,.9445;-.2709,3.1176,.0985;-.9482,-.9033,-.3389;4.8932,1.1593,-.2126;3.3576,2.0745,-.1872;3.8477,1.1739,-1.6615;.9048,-1.0786,2.3127;2.6314,-1.5468,2.1528;1.3549,-2.7993,2.1394;-5.046,-1.9793,-.7647;-5.1421,-.243,-1.1874;-5.2103,-.7488,.5244; 1.1178141 0.3142385 0.2870442 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= 671 RedAO= T EigKep= 1.78D-06 NBF= 671 NBsUse= 671 1.00D-06 EigRej= -1.00D+00 NBFU= 671 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= 748 748 748 748 748 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1067.62357992772 -1067.70963499396 -0.086055066243 -1067.70922232895 0.000412665017 -1067.71132558036 -0.002103251409 -1067.71139964835 -0.000074068000 -1067.71140728680 -0.000007638440 -1067.71140843491 -0.000001148119 -1067.71140848622 -0.000000051302 -1067.71140849446 -0.000000008240 -1067.71140849497 -0.000000000516 -1067.71140849495 0.000000000025 -1067.71140849 11 1.064023368634e+03 -4.752713660065e+03 1.502435981455e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245567607 LenY= 4244996827 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. PT7273.600S 2024-05-16T20:07:23.000 -77.19749 -19.18418 -19.17206 -19.17105 -19.16981 -19.11484 -19.10468 -10.30911 -10.27472 -10.22833 -10.22804 -10.21567 -10.18198 -10.17030 -6.67321 -4.83681 -4.83579 -4.83344 -1.11927 -1.10805 -1.06664 -1.04957 -1.02046 -0.98538 -0.81692 -0.75598 -0.73358 -0.70991 -0.70648 -0.64980 -0.59196 -0.55869 -0.53518 -0.52871 -0.51165 -0.49313 -0.48554 -0.47675 -0.47602 -0.46821 -0.45829 -0.45201 -0.44058 -0.42948 -0.42017 -0.40277 -0.39806 -0.39357 -0.39085 -0.37012 -0.36435 -0.35771 -0.34703 -0.33249 -0.33020 -0.31670 -0.31445 -0.29056 -0.26738 -0.05171 -0.00111 0.01356 0.01625 0.01804 0.02879 0.03424 0.04286 0.04712 0.04761 0.05056 0.05834 0.06127 0.06593 0.07382 0.07513 0.07859 0.08080 0.08570 0.08965 0.09622 0.09958 0.10046 0.10773 0.11518 0.11689 0.12105 0.12979 0.13787 0.13887 0.14214 0.14754 0.15045 0.15476 0.15846 0.16263 0.16525 0.17130 0.17724 0.17939 0.18580 0.18795 0.19184 0.19777 0.20131 0.20965 0.21173 0.21736 0.22775 0.23017 0.23421 0.23988 0.24154 0.24485 0.25145 0.25496 0.25791 0.26465 0.26827 0.26930 0.27818 0.27977 0.28275 0.29254 0.29474 0.30120 0.30174 0.30781 0.31074 0.31203 0.31883 0.32188 0.32588 0.33065 0.33277 0.34161 0.34423 0.35076 0.35347 0.35849 0.36403 0.37446 0.38071 0.39074 0.39749 0.39991 0.40731 0.41461 0.42845 0.42990 0.43030 0.43483 0.44463 0.45408 0.45712 0.46404 0.46855 0.47268 0.47519 0.48169 0.49551 0.49806 0.50529 0.50957 0.51447 0.52046 0.52681 0.53692 0.54013 0.54660 0.55501 0.56915 0.58086 0.58274 0.58789 0.60067 0.61698 0.61909 0.62195 0.63020 0.63818 0.63952 0.64676 0.65465 0.65751 0.66677 0.66924 0.67837 0.67967 0.68197 0.68644 0.69160 0.69960 0.71384 0.72352 0.73051 0.73775 0.74260 0.74491 0.75693 0.76079 0.77215 0.78285 0.79319 0.79855 0.80040 0.81204 0.81984 0.82407 0.83402 0.85017 0.85794 0.86640 0.86688 0.87283 0.87940 0.88115 0.89874 0.90387 0.90935 0.92681 0.93508 0.94583 0.95191 0.95678 0.96124 0.96544 0.97086 0.97788 0.98055 0.98828 0.99500 1.00735 1.01551 1.02509 1.02631 1.03416 1.04693 1.05625 1.05694 1.06714 1.07578 1.08227 1.08691 1.09724 1.10029 1.10743 1.11036 1.11525 1.11738 1.13002 1.13150 1.14180 1.14385 1.15215 1.15478 1.16016 1.16771 1.17338 1.18404 1.19771 1.20173 1.20688 1.20927 1.22289 1.23131 1.23732 1.24207 1.24780 1.25720 1.26594 1.27404 1.28022 1.29216 1.30308 1.30362 1.31157 1.31629 1.32508 1.33107 1.33529 1.34153 1.34943 1.35906 1.36384 1.37186 1.37435 1.37651 1.38713 1.39384 1.40639 1.40848 1.41898 1.42491 1.43929 1.45379 1.47022 1.48042 1.48293 1.48512 1.50960 1.52054 1.52441 1.53675 1.55763 1.57234 1.57328 1.58499 1.60617 1.62535 1.64704 1.64962 1.66311 1.69238 1.69899 1.72558 1.75269 1.75676 1.78998 1.80772 1.81855 1.83581 1.85468 1.86934 1.87482 1.89661 1.90296 1.93114 1.93352 1.94549 1.95250 1.96185 1.97280 1.97894 1.98853 1.99799 2.00484 2.02361 2.03089 2.03500 2.04475 2.06726 2.07005 2.07640 2.08144 2.09165 2.10311 2.11534 2.12596 2.14665 2.15788 2.16533 2.17424 2.19842 2.20513 2.21563 2.23021 2.24306 2.25940 2.27972 2.29031 2.32953 2.33531 2.39040 2.41091 2.42128 2.44493 2.46389 2.51572 2.57183 2.63682 2.66052 2.68762 2.70336 2.71371 2.73548 2.74662 2.76792 2.78207 2.79033 2.79396 2.80238 2.82336 2.82976 2.85120 2.86168 2.87209 2.89114 2.90877 2.92348 2.92655 2.93144 2.94259 2.95014 2.96142 2.97498 2.99386 3.00520 3.01033 3.02246 3.03353 3.04576 3.05360 3.07037 3.08818 3.09635 3.10741 3.11132 3.14641 3.15812 3.22460 3.24420 3.25056 3.29192 3.29535 3.29906 3.30223 3.30978 3.32403 3.33402 3.33864 3.34205 3.35975 3.37788 3.41547 3.42202 3.43541 3.44505 3.49281 3.49619 3.51252 3.52450 3.53002 3.53781 3.54551 3.54797 3.56106 3.56957 3.57489 3.58428 3.59959 3.60543 3.60913 3.62176 3.63572 3.65191 3.65981 3.66704 3.66959 3.69615 3.70340 3.71112 3.72578 3.72740 3.74926 3.76333 3.77851 3.79440 3.80846 3.82849 3.84246 3.86485 3.88009 3.88561 3.90647 3.92506 3.95210 3.98427 4.02463 4.04271 4.13102 4.14796 4.15592 4.16385 4.19728 4.21095 4.24343 4.24867 4.25920 4.26651 4.27066 4.27664 4.29760 4.30072 4.32264 4.34274 4.36182 4.36984 4.37714 4.39334 4.40471 4.41431 4.42346 4.43165 4.43587 4.45156 4.45962 4.46981 4.47532 4.49001 4.50125 4.51782 4.51937 4.54481 4.56862 4.58611 4.60292 4.64066 4.71728 4.73090 4.75571 4.77172 4.80022 4.86161 5.00988 5.02695 5.04167 5.05267 5.05497 5.06176 5.07550 5.09534 5.09883 5.11546 5.13471 5.14368 5.15110 5.17292 5.18027 5.19723 5.22488 5.23011 5.26022 5.28266 5.28633 5.30334 5.33280 5.33803 5.36075 5.36640 5.38567 5.39650 5.42706 5.45883 5.46662 5.49216 5.50922 5.51991 5.52380 5.54405 5.57527 5.57948 5.61783 5.63576 5.64596 5.65182 5.66286 5.72481 5.72578 5.73275 5.74885 5.76550 5.76913 5.77339 5.80642 5.81782 5.83016 5.83441 5.85388 5.86972 5.87033 5.92385 5.93619 5.97031 5.98304 6.00984 6.11698 6.22263 6.26854 6.31825 6.32658 6.35409 6.40664 6.46845 6.49323 6.58267 6.74758 6.96991 7.03822 7.13185 7.16199 7.25855 7.27047 7.27142 7.27585 7.33257 7.34017 7.34172 7.34845 7.36116 7.40881 7.43220 7.50310 7.56648 7.69612 7.70340 7.79890 7.90417 7.91418 7.92000 7.93550 7.93810 7.94106 7.96669 8.01644 8.06253 8.10188 8.12050 8.12705 8.14668 8.31687 8.46281 8.48246 8.50430 8.66802 14.16377 14.20496 14.21701 14.36062 14.37120 14.37597 14.38109 14.38711 14.39943 14.40694 14.41977 14.42564 14.43733 14.45301 14.47302 14.48459 14.49126 14.50243 14.50806 14.52687 14.53811 14.67217 14.67399 14.77376 14.81604 14.84417 14.87545 14.89236 14.92456 15.02720 15.05727 15.15643 15.20215 24.25095 24.25904 24.28990 24.35110 24.56106 25.09464 25.69670 50.12252 50.14232 50.15891 50.19585 50.20543 50.46633 164.62999 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 P O O O O O O C C C C C C C H H H H H H H H H H H H H 0.963078 -0.513424 -0.513411 -0.454349 -0.476067 -0.573802 -0.799761 0.496721 -0.504028 0.145863 -0.123548 -0.188569 0.327055 -0.063477 0.169936 0.192668 0.175270 0.155049 0.168243 0.187133 0.182068 0.209087 0.181580 0.166254 0.158255 0.166605 0.165568 -0.00000 2.6890 0.9396 4.8886 5.6579 -75.0706 -85.5060 -92.0651 16.0941 7.7700 -7.2868 9.1434 -1.2921 -7.8512 16.0941 7.7700 -7.2868 25.4601 0.1531 29.1751 19.8524 -24.6384 -17.2820 -0.2930 -3.2136 10.9267 -14.3763 -3101.0347 -837.8445 -505.5504 328.7265 50.6434 27.6402 -19.1136 41.1613 -30.2028 -750.8455 -672.9441 -207.1977 -32.9492 17.9716 -3.6500 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON05 APULGAR 2024-05-16T00:00:00.000 0 Single Point Mevinphos_E CONF8octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1067.7114085 RMSD=5.716e-09 Dipole=-1.3693104,-1.7416134,-0.2163326 Quadrupole=4.9881531,-10.3866316,5.3984785,6.307854,10.3429075,-4.3337813 PG=C01 [X(C7H13O6P1)] 0 -1.6683397033 0.8516708073 -0.0222795732 0 -0.8431573541 -0.2740602703 -0.8734908196 0 -3.1166360522 0.6504563965 -0.6391982472 0 -1.8115737622 0.2970602957 1.4552390239 0 -1.0755373969 2.2064447465 -0.0708130224 0 3.1336180737 0.0455630915 1.5452035415 0 3.434027269 -1.0528471771 -0.3979389916 0 0.5039207215 -0.5849085904 -0.8137082619 0 0.8731379975 -1.3981807283 -2.0019392743 0 1.2651667222 -0.17943238 0.2182743717 0 -3.4176493321 1.0027045714 -2.0213395884 0 -2.2483996093 -1.0643653112 1.7431811854 0 2.6945098111 -0.4615762218 0.3712986609 0 4.5335882067 -0.143604761 1.8459683504 0 0.1916547333 -2.2510774786 -2.0775079166 0 1.8992949831 -1.7479592383 -1.9489091808 0 0.740199727 -0.7917984896 -2.904128436 0 0.826048654 0.4013181921 1.0184966077 0 -4.4877388242 0.8455076646 -2.137266486 0 -2.8641937594 0.3491281991 -2.6976696012 0 -3.1687294841 2.0490454206 -2.2051079873 0 -1.5540062018 -1.7786963624 1.2978283849 0 -3.2594200677 -1.2190842839 1.3645120768 0 -2.2328391671 -1.1517777373 2.8273344302 0 4.6866350631 0.3308807852 2.8133707065 0 5.1545460536 0.3342394142 1.0860778361 0 4.7712337533 -1.2074391809 1.9027476708