Gaussian 16 GINC-BELVIS6 LAMSABHI Optimization basicity/ CONF119 gas EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4819,-.4247,.848;-2.7811,.1035,.0591;-3.2662,-.7878,1.2669;.5411,1.3077,1.4533;.1838,-2.1565,-.1542;1.5926,-3.291,1.717;-2.9594,.9336,-1.3398;-3.7717,.8861,-1.8478;1.387,1.5637,.927;2.0927,.8376,1.0144;-2.2345,.6622,-1.9313;1.1889,1.7544,-.0732;-.5884,-1.8889,-.6666;-1.2657,-1.598,-.0345;-.6304,.8816,2.2488;-1.3723,.4271,1.7835;1.8416,-2.8157,.9189;2.305,-3.4543,.3687;3.092,-.3085,1.0755;3.832,-.256,1.684;2.737,-1.2133,1.1045;-.5967,-.0053,-2.466;-.4573,-.3428,-3.3547;-.513,-.7777,-1.8393;.9481,1.9483,-1.4903;.6433,2.8102,-1.7825;.4017,1.2599,-1.9367;-1.0102,1.5487,2.8251; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228814/Gau-14958.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228814/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/g #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF119 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 4 4 5 6 7 7 9 9 10 11 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 16 7 9 15 13 17 8 11 10 12 19 22 25 14 24 16 28 18 21 20 21 23 24 27 26 27 0.9954 0.9605 1.6828 1.6363 1.0286 1.4787 0.9646 0.9616 0.9592 0.9741 1.0163 1.0374 1.5218 1.8476 1.4504 0.9711 1.6173 0.9867 0.96 0.962 1.8449 0.9595 0.9724 0.9608 0.9982 1.6963 0.9598 0.9857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 2 2 8 4 4 10 7 5 5 14 4 4 16 6 6 18 10 10 20 11 11 11 23 23 24 12 12 26 1 1 1 7 7 7 9 9 9 11 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 16 16 8 11 11 10 12 12 22 14 24 24 16 28 28 18 21 21 20 21 21 23 24 27 24 27 27 26 27 27 107.5077 111.7297 119.1621 121.3254 107.2577 107.1413 110.4403 112.4563 110.2928 159.3844 107.2003 122.5785 107.3818 118.3411 115.8575 107.8031 105.7438 118.1288 113.594 119.3853 117.535 108.2727 121.5479 99.9197 99.3251 107.2542 117.723 109.3819 118.0483 116.1706 108.2605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 1 9 9 9 1 17 13 22 1 9 9 9 1 17 13 22 2 4 10 12 16 21 24 27 2 4 10 12 16 21 24 27 7 15 19 25 15 19 22 25 7 15 19 25 15 19 22 25 9 5 5 1 5 1 2 6 9 5 5 1 5 1 2 6 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 170.7926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.7587 176.2063 179.9218 172.8211 171.9506 169.4349 173.2255 172.7442 177.0193 178.5223 183.3211 177.2313 187.504 179.278 185.6488 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 3 3 16 16 2 2 3 3 10 10 12 12 2 8 4 4 12 12 4 4 10 10 7 7 7 5 5 5 14 14 14 6 6 18 18 11 11 23 23 24 24 1 1 1 1 1 1 1 1 9 9 9 9 7 7 9 9 9 9 9 9 9 9 11 11 11 13 13 13 13 13 13 17 17 17 17 22 22 22 22 22 22 7 7 7 7 15 15 15 15 15 15 15 15 11 11 19 19 19 19 25 25 25 25 22 22 22 22 22 22 22 22 22 19 19 19 19 25 25 25 25 25 25 8 11 8 11 4 28 4 28 16 28 16 28 22 22 20 21 20 21 26 27 26 27 23 24 27 11 23 27 11 23 27 10 20 10 20 12 26 12 26 12 26 -17.315 -139.3808 -153.2382 84.696 -54.7181 79.8713 176.9195 -48.4911 -95.5142 132.8937 27.8026 -103.7895 -22.7424 -154.4653 -100.6322 34.2132 135.9592 -89.1953 84.7335 -47.0773 -152.4751 75.7141 157.7697 40.3372 -71.3863 -139.0827 94.4263 -37.9342 -16.7713 -143.2623 84.3772 -93.0584 48.1831 139.1093 -79.6493 81.4348 -51.91 -144.1358 82.5194 -21.5684 -154.9132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 321 A 312 A 476 321 602.4925463413 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 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= 312 RedAO= T EigKep= 2.46D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 52 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00062 0.00106 0.00168 0.00229 0.00270 0.00347 0.00400 0.00495 0.00516 0.00819 0.00838 0.00974 0.01111 0.01182 0.01230 0.01417 0.01622 0.01744 0.02045 0.02240 0.02454 0.02516 0.02809 0.02982 0.03168 0.03647 0.03773 0.04345 0.04585 0.04935 0.05477 0.05578 0.05716 0.06392 0.06796 0.07479 0.08033 0.08333 0.08525 0.09027 0.09350 0.10381 0.11144 0.11600 0.12195 0.12367 0.12834 0.13711 0.14180 0.15101 0.15419 0.15897 0.16866 0.18364 0.23458 0.38172 0.38903 0.41960 0.44505 0.48350 0.48752 0.49222 0.50830 0.51901 0.53138 0.53471 0.54813 0.55086 0.55219 0.55411 0.55471 0.55531 0.55606 0.55762 0.56813 0.82076 1.26084 -1.91733768e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 1.87230 1.81986 3.28856 3.19304 1.93376 2.85197 1.82980 1.82453 1.81717 1.84400 1.90622 1.93329 2.95476 3.52036 2.84897 1.84152 3.21800 1.85947 1.81828 1.82476 3.52964 1.81794 1.83954 1.82026 1.87080 3.33542 1.81761 1.85624 1.87772 1.93669 2.13094 2.27403 1.97928 1.88694 1.93413 1.94909 1.93545 2.73743 1.89501 2.29638 1.94789 2.08518 2.12614 1.89558 1.84527 2.05550 2.03502 2.17268 2.17643 1.89724 2.13303 1.76237 1.77187 1.88032 2.11062 1.73806 2.16999 2.06705 1.90493 2.88886 3.13602 3.16574 3.14932 2.93346 2.99286 2.90193 2.87970 3.03140 3.10378 3.13173 3.17292 3.07270 3.22527 2.89973 3.24947 0.22147 -2.31171 -2.21752 1.53248 -1.16091 1.39807 2.81780 -0.90640 -1.43050 2.36684 0.73885 -1.74699 -0.44212 -3.09512 -2.00608 0.81922 2.09265 -1.36524 1.63739 -0.90994 -2.48473 1.25113 2.62793 0.54626 -1.23878 2.71107 0.43593 -1.79760 0.11198 -2.16316 1.88649 -1.83626 1.05047 2.16978 -1.22668 1.39998 -1.19974 -2.38482 1.29865 -0.38110 -2.98082 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -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 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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 -0.00004 -0.00000 -0.00001 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00007 0.00001 0.00009 -0.00000 0.00006 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00001 0.00000 -0.00001 -0.00010 0.00000 0.00001 -0.00001 -0.00003 0.00007 -0.00004 -0.00004 -0.00002 -0.00004 -0.00003 -0.00005 -0.00003 0.00000 0.00004 -0.00009 0.00000 -0.00004 -0.00002 0.00000 -0.00010 0.00010 0.00001 -0.00009 -0.00004 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00002 -0.00003 -0.00002 -0.00002 0.00005 0.00001 -0.00001 0.00002 0.00007 0.00006 0.00007 0.00003 0.00000 -0.00004 -0.00010 -0.00003 0.00001 -0.00000 -0.00002 0.00000 -0.00017 0.00006 -0.00022 0.00001 0.00015 0.00006 0.00015 0.00006 -0.00007 0.00001 -0.00019 -0.00011 -0.00009 0.00008 -0.00002 -0.00046 0.00010 -0.00034 -0.00007 0.00007 -0.00018 -0.00003 -0.00001 0.00001 -0.00000 0.00004 0.00002 0.00002 0.00014 0.00011 0.00012 0.00044 0.00006 0.00045 0.00007 0.00006 0.00022 0.00005 0.00022 0.00005 0.00021 0.00000 -0.00000 0.00008 -0.00002 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00002 -0.00002 -0.00011 0.00003 0.00008 -0.00000 0.00014 -0.00001 -0.00000 -0.00000 -0.00012 0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00000 -0.00001 -0.00001 -0.00002 0.00005 -0.00003 -0.00004 -0.00001 -0.00003 0.00005 0.00003 -0.00000 0.00001 0.00007 -0.00008 0.00006 -0.00000 0.00001 0.00000 -0.00001 0.00003 0.00007 0.00000 -0.00001 -0.00003 0.00000 -0.00004 -0.00002 0.00009 -0.00000 0.00001 -0.00010 -0.00002 -0.00000 -0.00001 -0.00005 0.00004 -0.00008 -0.00001 0.00002 0.00007 -0.00001 -0.00005 0.00006 0.00002 -0.00005 0.00002 -0.00003 -0.00001 0.00004 0.00019 -0.00000 0.00014 0.00016 0.00027 0.00011 0.00023 -0.00027 -0.00040 -0.00022 -0.00035 -0.00025 -0.00013 -0.00012 0.00010 -0.00016 0.00006 -0.00008 0.00011 -0.00007 0.00013 0.00007 0.00011 0.00012 0.00015 0.00019 0.00010 0.00014 0.00019 0.00010 -0.00026 -0.00002 -0.00029 -0.00005 -0.00005 0.00013 -0.00007 0.00010 -0.00005 0.00013 0.00000 -0.00000 0.00005 -0.00003 -0.00001 0.00007 -0.00001 -0.00000 0.00000 0.00000 0.00005 -0.00003 -0.00018 0.00004 0.00017 -0.00001 0.00021 -0.00001 0.00000 -0.00000 -0.00016 0.00000 0.00001 0.00000 -0.00002 -0.00006 -0.00000 0.00000 -0.00002 -0.00005 0.00012 -0.00007 -0.00007 -0.00003 -0.00008 0.00002 -0.00002 -0.00003 0.00001 0.00011 -0.00017 0.00006 -0.00004 -0.00001 0.00001 -0.00012 0.00013 0.00008 -0.00008 -0.00005 -0.00002 0.00000 -0.00007 -0.00004 0.00011 0.00001 -0.00003 -0.00011 -0.00004 0.00004 -0.00000 -0.00005 0.00006 -0.00001 0.00005 0.00009 0.00011 -0.00000 -0.00008 -0.00003 -0.00000 -0.00004 0.00001 -0.00005 -0.00000 -0.00013 0.00025 -0.00022 0.00016 0.00030 0.00033 0.00026 0.00028 -0.00034 -0.00039 -0.00041 -0.00046 -0.00034 -0.00005 -0.00014 -0.00036 -0.00006 -0.00028 -0.00016 0.00018 -0.00025 0.00009 0.00005 0.00012 0.00012 0.00019 0.00021 0.00012 0.00028 0.00030 0.00021 0.00018 0.00004 0.00016 0.00002 0.00001 0.00034 -0.00002 0.00032 0.00000 0.00034 1.87230 1.81985 3.28861 3.19301 1.93375 2.85204 1.82979 1.82453 1.81718 1.84400 1.90627 1.93326 2.95457 3.52041 2.84915 1.84151 3.21820 1.85947 1.81828 1.82476 3.52949 1.81795 1.83955 1.82026 1.87077 3.33535 1.81761 1.85624 1.87771 1.93664 2.13106 2.27396 1.97921 1.88690 1.93406 1.94910 1.93543 2.73740 1.89502 2.29648 1.94773 2.08524 2.12610 1.89557 1.84528 2.05538 2.03515 2.17276 2.17635 1.89719 2.13301 1.76238 1.77181 1.88027 2.11073 1.73807 2.16996 2.06694 1.90489 2.88890 3.13602 3.16569 3.14938 2.93346 2.99291 2.90202 2.87981 3.03140 3.10370 3.13170 3.17292 3.07266 3.22529 2.89969 3.24947 0.22134 -2.31146 -2.21774 1.53264 -1.16061 1.39840 2.81806 -0.90612 -1.43084 2.36646 0.73844 -1.74745 -0.44246 -3.09516 -2.00623 0.81886 2.09258 -1.36551 1.63724 -0.90975 -2.48497 1.25123 2.62798 0.54638 -1.23866 2.71126 0.43614 -1.79748 0.11226 -2.16286 1.88670 -1.83608 1.05051 2.16994 -1.22665 1.39998 -1.19940 -2.38484 1.29897 -0.38110 -2.98048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001255 0.000293 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.557544e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 4 4 5 6 7 7 9 9 10 11 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 16 7 9 15 13 17 8 11 10 12 19 22 25 14 24 16 28 18 21 20 21 23 24 27 26 27 0.9908 0.963 1.7402 1.6897 1.0233 1.5092 0.9683 0.9655 0.9616 0.9758 1.0087 1.0231 1.5636 1.8629 1.5076 0.9745 1.7029 0.984 0.9622 0.9656 1.8678 0.962 0.9734 0.9632 0.99 1.765 0.9618 0.9823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 2 2 8 4 4 10 7 5 5 14 4 4 16 6 6 18 10 10 20 11 11 11 23 23 24 12 12 26 1 1 1 7 7 7 9 9 9 11 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 16 16 8 11 11 10 12 12 22 14 24 24 16 28 28 18 21 21 20 21 21 23 24 27 24 27 27 26 27 27 107.5855 110.9642 122.0938 130.2923 113.4047 108.1135 110.8178 111.6744 110.8929 156.8432 108.5762 131.5726 111.606 119.4722 121.8189 108.6086 105.7263 117.7713 116.5981 124.4855 124.7005 108.7037 122.2138 100.9764 101.5209 107.7343 120.9298 99.5837 124.3313 118.4333 109.1442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 1 9 9 9 1 17 13 22 1 9 9 9 1 17 13 2 4 10 12 16 21 24 27 2 4 10 12 16 21 24 7 15 19 25 15 19 22 25 7 15 19 25 15 19 22 9 5 5 1 5 1 2 6 9 5 5 1 5 1 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 165.5193 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.6809 181.3838 180.4425 168.0751 171.4783 166.2685 164.9946 173.6866 177.8337 179.4349 181.7948 176.0529 184.7945 166.1425 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 3 3 16 16 2 2 3 3 10 10 12 12 2 8 4 4 12 12 4 4 10 10 7 7 7 5 5 5 14 14 14 6 6 18 18 11 11 23 23 24 1 1 1 1 1 1 1 1 9 9 9 9 7 7 9 9 9 9 9 9 9 9 11 11 11 13 13 13 13 13 13 17 17 17 17 22 22 22 22 22 7 7 7 7 15 15 15 15 15 15 15 15 11 11 19 19 19 19 25 25 25 25 22 22 22 22 22 22 22 22 22 19 19 19 19 25 25 25 25 25 8 11 8 11 4 28 4 28 16 28 16 28 22 22 20 21 20 21 26 27 26 27 23 24 27 11 23 27 11 23 27 10 20 10 20 12 26 12 26 12 12.6893 -132.4514 -127.0544 87.8049 -66.5154 80.1036 161.4481 -51.9329 -81.9618 135.6102 42.3329 -100.0951 -25.3316 -177.3371 -114.9401 46.9378 119.8998 -78.2222 93.8157 -52.1355 -142.3643 71.6846 150.5692 31.2986 -70.9768 155.3329 24.9768 -102.9951 6.416 -123.9402 108.088 -105.2101 60.1875 124.319 -70.2834 80.2128 -68.7401 -136.6401 74.407 -21.8353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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(BJ) -0.0234376329 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4819,-.4247,.848;-2.7811,.1035,.0591;-3.2662,-.7878,1.2669;.5411,1.3077,1.4533;.1838,-2.1565,-.1542;1.5926,-3.291,1.717;-2.9594,.9336,-1.3398;-3.7716,.8861,-1.8478;1.387,1.5637,.927;2.0927,.8376,1.0144;-2.2345,.6622,-1.9313;1.1889,1.7544,-.0732;-.5884,-1.8889,-.6666;-1.2657,-1.598,-.0345;-.6304,.8816,2.2488;-1.3723,.4271,1.7835;1.8416,-2.8157,.9189;2.305,-3.4543,.3687;3.092,-.3085,1.0755;3.832,-.256,1.684;2.737,-1.2133,1.1045;-.5967,-.0053,-2.466;-.4573,-.3428,-3.3547;-.513,-.7777,-1.8393;.9481,1.9483,-1.4903;.6433,2.8102,-1.7825;.4017,1.2599,-1.9367;-1.0102,1.5487,2.8251; 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0.7850943 0.5135159 0.4971007 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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.58D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 4.62659139e-01 -1.07171934e+00 1.23957424e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 0.002889559 -0.001126110 -0.000694657 -0.001517690 0.000254501 0.000074454 -0.002510764 -0.001291364 0.001475058 0.001721800 0.000463121 -0.001041809 0.003275244 -0.002295105 0.002553008 -0.001011404 -0.002063293 0.003224931 0.001143675 0.000468562 0.002371148 -0.003224037 0.000962739 -0.002007182 0.000771997 -0.000150547 -0.000086343 -0.001379171 0.001441560 -0.000237368 0.002161187 -0.000414183 -0.002930564 0.000466679 -0.000375911 0.002032719 0.000540861 0.000558824 -0.001632260 -0.002534579 0.000687911 0.003023088 0.001153228 -0.000316163 -0.000093490 -0.001604662 -0.000823788 -0.000047540 -0.001738754 0.005276028 -0.002042457 0.001933242 -0.002915553 -0.002143423 -0.000747158 0.001371258 -0.000718392 0.003406193 -0.000112860 0.001597041 -0.000748402 -0.003462428 -0.000001776 -0.000883357 0.001645745 0.001323797 0.000241764 -0.000945170 -0.003008181 0.000192776 -0.000823807 -0.001032085 0.000754507 -0.000110319 0.000390627 -0.000333031 0.002970204 -0.001763716 -0.001017219 -0.000571110 -0.001336426 -0.001402485 0.001697260 0.002751798 0.005276028 0.001762921 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.661676193549 -688.661676842020 -0.000000648470 -688.661676842684 -0.000000000665 -688.661676850403 -0.000000007718 -688.661676850634 -0.000000000231 -688.661676850667 -0.000000000033 -688.661676851 6 6.864521293403e+02 -2.822936904175e+03 8.445948255641e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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) PT35978.900S Tue Aug 1 13:13:53 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.750309 0.424238 0.315594 0.489483 0.360951 0.297950 -0.639762 0.305475 -0.678821 0.487703 0.362820 0.510033 -0.645061 0.335255 -0.708143 0.448291 -0.597945 0.295429 -0.683520 0.318481 0.407177 -0.749074 0.313815 0.420734 -0.689569 0.303382 0.437408 0.307987 1.00000 -19.30010 -19.29855 -19.26770 -19.26263 -19.26118 -19.26031 -19.25978 -19.24732 -19.24654 -1.20516 -1.18813 -1.15941 -1.15606 -1.15507 -1.14305 -1.14299 -1.13495 -1.12748 -0.71180 -0.71165 -0.70491 -0.69094 -0.68645 -0.68298 -0.67582 -0.67084 -0.66338 -0.65782 -0.58228 -0.56767 -0.55705 -0.54737 -0.53092 -0.52127 -0.51615 -0.50944 -0.49902 -0.48877 -0.46425 -0.46330 -0.46219 -0.45758 -0.45660 -0.44493 -0.44080 -0.13254 -0.10949 -0.08607 -0.08118 -0.06605 -0.05770 -0.05303 -0.03827 -0.03196 -0.01152 -0.00455 -0.00036 0.00276 0.01181 0.01936 0.02436 0.02666 0.03638 0.04055 0.04518 0.05310 0.05944 0.06031 0.06961 0.07669 0.08443 0.08963 0.10094 0.10413 0.10684 0.11356 0.11940 0.12473 0.13175 0.13334 0.14423 0.14829 0.15203 0.15766 0.16608 0.17461 0.17831 0.18486 0.18995 0.19277 0.20118 0.22088 0.22966 0.25245 0.25516 0.26596 0.28836 0.31449 0.32803 0.34722 0.36664 0.36942 0.38254 0.39599 0.40378 0.41084 0.42030 0.42883 0.43606 0.44842 0.45804 0.47313 0.47716 0.48876 0.49450 0.50539 0.52016 0.53145 0.55964 0.78010 0.79220 0.80544 0.81820 0.82453 0.83637 0.84689 0.86017 0.86656 0.87344 0.88538 0.88849 0.90277 0.90423 0.91473 0.92146 0.92811 0.94219 0.94582 0.95131 0.95822 0.96574 0.97080 0.98880 1.00043 1.02921 1.05950 1.09878 1.10635 1.10941 1.11645 1.14528 1.14872 1.16415 1.17216 1.17300 1.18697 1.19370 1.20390 1.21522 1.24393 1.24776 1.27497 1.28184 1.30271 1.31741 1.31972 1.33985 1.34838 1.35406 1.37081 1.38067 1.38957 1.41011 1.43424 1.46103 1.46859 1.47841 1.48548 1.50622 1.52237 1.55126 1.56481 1.58073 1.59548 1.61462 1.63299 1.65094 1.68081 1.70530 1.77615 1.81369 1.81949 1.82509 1.89319 1.89643 1.90109 1.91017 1.91389 1.92748 1.93516 1.99334 2.03102 2.07910 2.10817 2.12549 2.15307 2.17126 2.20147 2.22385 2.23012 2.23549 2.27930 2.33080 2.33548 2.34300 2.34954 2.37841 2.40136 2.40594 2.42497 2.49669 2.52760 2.55193 2.57609 2.59304 2.61341 2.62923 2.64785 2.66023 2.69293 2.70025 2.93610 2.94846 2.95115 2.96725 2.96933 2.98694 3.00234 3.01108 3.01533 3.01764 3.02644 3.03517 3.03850 3.04873 3.05425 3.05827 3.14690 3.15054 3.15428 3.17403 3.17676 3.18224 3.18815 3.20103 3.21005 3.23690 3.51902 3.56778 3.57484 3.58254 3.60283 3.60582 3.60869 3.61269 3.63099 3.71192 3.72174 3.74134 3.76297 3.76666 3.78167 3.78365 3.78788 3.80378 3.84274 4.81292 4.82245 4.84032 4.84152 4.85056 4.89065 4.90747 4.92080 4.95928 5.18717 5.20505 5.23391 5.25438 5.28114 5.31042 5.32479 5.36927 5.44752 5.52006 5.52883 5.53272 5.53980 5.55187 5.56679 5.61162 5.68152 5.70901 49.70687 49.73084 49.76436 49.76862 49.77431 49.78794 49.79239 49.79557 49.82424 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.735144 0.410897 0.331340 0.471107 0.427707 0.304341 -0.679849 0.327021 -0.566015 0.471265 0.361755 0.494330 -0.761570 0.358389 -0.709210 0.431972 -0.621967 0.301962 -0.717537 0.322533 0.425015 -0.686888 0.316419 0.381873 -0.703905 0.314900 0.414778 0.314480 1.00000 6.20641250e-01 -1.08885823e+00 -6.54932570e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5775 -2.7676 -1.6647 3.5943 -7.4456 -33.5196 -34.5148 -8.5650 -4.2449 0.7416 17.7144 -8.3596 -9.3548 -8.5650 -4.2449 0.7416 56.0600 -14.8922 -6.6192 2.9472 -44.9235 -34.8526 -12.8474 -6.9907 -0.4080 34.0181 -628.6394 -506.7657 -406.4305 -44.0475 -6.6399 -105.1532 -32.3911 -50.7265 6.6365 -198.3877 -269.7455 -231.2250 53.1538 -47.5837 -35.0376 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6616769 6.817E-9 7.14E-6 3.224819,1.6454616,-4.8702807,-10.6514489,5.0059708,-4.9107893 C01 [X(H19O9)] 0.101995 -1.4102847 0.0209408 -0.000001139 -0.000005511 -0.000001494 -0.000002147 0.000002728 -0.000004661 0.000000744 0.000001448 -0.000001683 0.000000790 -0.000003545 0.000007440 -0.000005345 0.000003827 -0.000001795 0.000001057 0.000001925 0.000000553 0.000005695 0.000005692 0.000002210 -0.000000337 0.000000235 0.000000400 -0.000008308 0.000011088 -0.000019900 0.000008654 -0.000016824 0.000009020 -0.000006317 -0.000005663 0.000001335 0.000000512 -0.000004566 0.000016348 0.000013889 -0.000013888 0.000018149 -0.000001339 0.000001481 -0.000008395 0.000001215 -0.000000024 -0.000009869 0.000002129 0.000006211 0.000008033 0.000001315 0.000003881 -0.000003505 -0.000004092 -0.000000909 -0.000000352 -0.000008121 0.000017666 -0.000001038 -0.000000262 -0.000008180 0.000000621 0.000001040 -0.000007606 0.000002578 0.000011694 0.000001510 0.000002311 -0.000004074 -0.000003965 0.000001251 -0.000009153 0.000010194 -0.000015124 0.000003454 0.000010421 -0.000014776 -0.000000568 -0.000002021 0.000000386 -0.000001720 -0.000002338 0.000010754 0.000000735 -0.000003266 0.000001201 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5385,-.4764,.9395;-2.8883,-.0353,.1242;-3.2674,-.957,1.3459;.459,1.381,1.4334;.4056,-2.018,.0551;1.7525,-3.6794,1.4852;-3.0337,.7653,-1.3567;-3.8172,1.0009,-1.862;1.3313,1.5231,.9177;1.9408,.7255,1.0175;-2.3205,.5481,-1.9863;1.1575,1.7282,-.0694;-.1475,-1.2867,-.2559;-.9657,-1.2694,.2732;-.7975,1.145,2.2356;-1.5255,.6083,1.8482;1.9169,-3.0985,.7318;2.365,-3.6443,.0733;2.9173,-.4858,1.1717;3.7708,-.4446,1.6137;2.6615,-1.4199,1.0733;-.6263,-.001,-2.5325;-.4768,-.4443,-3.3745;-.3927,-.6374,-1.811;.9324,1.996,-1.5359;.863,2.874,-1.9226;.365,1.3749,-2.043;-1.1829,1.8319,2.7883; Gaussian 16 GINC-BELVIS6 LAMSABHI Optimization basicity/ CONF119 gas EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5385,-.4764,.9395;-2.8883,-.0353,.1242;-3.2674,-.957,1.3458;.459,1.381,1.4334;.4056,-2.018,.0551;1.7525,-3.6794,1.4852;-3.0337,.7653,-1.3567;-3.8172,1.0009,-1.862;1.3313,1.5231,.9177;1.9408,.7255,1.0175;-2.3205,.5481,-1.9863;1.1575,1.7282,-.0694;-.1475,-1.2867,-.2559;-.9657,-1.2694,.2732;-.7975,1.145,2.2356;-1.5255,.6083,1.8482;1.9169,-3.0985,.7318;2.365,-3.6443,.0733;2.9173,-.4858,1.1717;3.7708,-.4446,1.6137;2.6615,-1.4199,1.0733;-.6263,-.001,-2.5325;-.4768,-.4443,-3.3745;-.3927,-.6374,-1.811;.9324,1.996,-1.5359;.863,2.874,-1.9226;.365,1.3749,-2.043;-1.1829,1.8319,2.7883; Optimization basicity/ CONF119 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/gas/CONF119/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 4 4 5 6 7 7 9 9 10 11 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 16 7 9 15 13 17 8 11 10 12 19 22 25 14 24 16 28 18 21 20 21 23 24 27 26 27 0.9908 0.963 1.7402 1.6897 1.0233 1.5092 0.9683 0.9655 0.9616 0.9758 1.0087 1.0231 1.5636 1.8629 1.5076 0.9745 1.7029 0.984 0.9622 0.9656 1.8678 0.962 0.9734 0.9632 0.99 1.765 0.9618 0.9823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 2 2 8 4 4 10 7 5 5 14 4 4 16 6 6 18 10 10 20 11 11 11 23 23 24 12 12 26 1 1 1 7 7 7 9 9 9 11 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 16 16 8 11 11 10 12 12 22 14 24 24 16 28 28 18 21 21 20 21 21 23 24 27 24 27 27 26 27 27 107.5855 110.9642 122.0938 130.2923 113.4047 108.1135 110.8178 111.6744 110.8929 156.8432 108.5762 131.5726 111.606 119.4722 121.8189 108.6086 105.7263 117.7713 116.5981 124.4855 124.7005 108.7037 122.2138 100.9764 101.5209 107.7343 120.9298 99.5837 124.3313 118.4333 109.1442 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 1 9 9 9 1 17 13 22 1 9 9 9 1 17 13 22 2 4 10 12 16 21 24 27 2 4 10 12 16 21 24 27 7 15 19 25 15 19 22 25 7 15 19 25 15 19 22 25 9 5 5 1 5 1 2 6 9 5 5 1 5 1 2 6 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 165.5193 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.6809 181.3838 180.4425 168.0751 171.4783 166.2685 164.9946 173.6866 177.8337 179.4349 181.7948 176.0529 184.7945 166.1425 186.1812 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 3 3 16 16 2 2 3 3 10 10 12 12 2 8 4 4 12 12 4 4 10 10 7 7 7 5 5 5 14 14 14 6 6 18 18 11 11 23 23 24 24 1 1 1 1 1 1 1 1 9 9 9 9 7 7 9 9 9 9 9 9 9 9 11 11 11 13 13 13 13 13 13 17 17 17 17 22 22 22 22 22 22 7 7 7 7 15 15 15 15 15 15 15 15 11 11 19 19 19 19 25 25 25 25 22 22 22 22 22 22 22 22 22 19 19 19 19 25 25 25 25 25 25 8 11 8 11 4 28 4 28 16 28 16 28 22 22 20 21 20 21 26 27 26 27 23 24 27 11 23 27 11 23 27 10 20 10 20 12 26 12 26 12 26 12.6893 -132.4514 -127.0544 87.8049 -66.5154 80.1036 161.4481 -51.9329 -81.9618 135.6102 42.3329 -100.0951 -25.3316 -177.3371 -114.9401 46.9378 119.8998 -78.2222 93.8157 -52.1355 -142.3643 71.6846 150.5692 31.2986 -70.9768 155.3329 24.9768 -102.9951 6.416 -123.9402 108.088 -105.2101 60.1875 124.319 -70.2834 80.2128 -68.7401 -136.6401 74.407 -21.8353 -170.7882 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00037 0.00049 0.00058 0.00075 0.00090 0.00092 0.00135 0.00218 0.00263 0.00307 0.00337 0.00417 0.00526 0.00604 0.00778 0.00897 0.00936 0.00996 0.01069 0.01121 0.01169 0.01250 0.01298 0.01348 0.01496 0.01578 0.01681 0.01797 0.01886 0.01918 0.02067 0.02185 0.02237 0.02289 0.02312 0.02428 0.02512 0.02583 0.02781 0.02891 0.03333 0.03605 0.04345 0.05026 0.05135 0.05555 0.06122 0.06632 0.07821 0.08174 0.08258 0.08698 0.09486 0.09599 0.11524 0.19057 0.32070 0.36103 0.36822 0.40677 0.43786 0.44862 0.45521 0.47075 0.47153 0.48580 0.50264 0.50951 0.52699 0.53088 0.53609 0.53750 0.54022 0.54138 0.54156 0.54219 0.67010 1.02521 Angle between quadratic step and forces= 75.79 degrees. 1 2 0.00055148 0.00000038 0.00000024 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 1.87230 1.81986 3.28856 3.19304 1.93376 2.85197 1.82980 1.82453 1.81717 1.84400 1.90622 1.93329 2.95476 3.52036 2.84897 1.84152 3.21800 1.85947 1.81828 1.82476 3.52964 1.81794 1.83954 1.82026 1.87080 3.33542 1.81761 1.85624 1.87772 1.93669 2.13094 2.27403 1.97928 1.88694 1.93413 1.94909 1.93545 2.73743 1.89501 2.29638 1.94789 2.08518 2.12614 1.89558 1.84527 2.05550 2.03502 2.17268 2.17643 1.89724 2.13303 1.76237 1.77187 1.88032 2.11062 1.73806 2.16999 2.06705 1.90493 2.88886 3.13602 3.16574 3.14932 2.93346 2.99286 2.90193 2.87970 3.03140 3.10378 3.13173 3.17292 3.07270 3.22527 2.89973 3.24947 0.22147 -2.31171 -2.21752 1.53248 -1.16091 1.39807 2.81780 -0.90640 -1.43050 2.36684 0.73885 -1.74699 -0.44212 -3.09512 -2.00608 0.81922 2.09265 -1.36524 1.63739 -0.90994 -2.48473 1.25113 2.62793 0.54626 -1.23878 2.71107 0.43593 -1.79760 0.11198 -2.16316 1.88649 -1.83626 1.05047 2.16978 -1.22668 1.39998 -1.19974 -2.38482 1.29865 -0.38110 -2.98082 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -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 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 0.00030 -0.00010 -0.00001 -0.00006 -0.00002 0.00000 0.00001 -0.00001 0.00009 -0.00010 -0.00045 0.00013 0.00044 -0.00001 0.00059 -0.00003 -0.00001 -0.00000 -0.00036 -0.00000 0.00002 0.00000 -0.00007 0.00021 0.00000 -0.00002 -0.00000 -0.00027 0.00009 -0.00039 -0.00033 -0.00003 -0.00008 0.00007 0.00012 -0.00013 0.00001 0.00020 -0.00048 0.00020 0.00021 0.00004 0.00001 -0.00043 0.00045 0.00029 0.00004 -0.00003 -0.00007 0.00019 -0.00042 -0.00004 0.00036 0.00001 -0.00014 -0.00043 -0.00010 -0.00002 -0.00006 -0.00006 0.00010 -0.00023 -0.00003 -0.00002 0.00028 0.00004 -0.00002 0.00018 -0.00002 -0.00032 -0.00055 -0.00012 -0.00020 -0.00046 0.00105 -0.00027 0.00123 0.00014 0.00084 0.00034 0.00104 -0.00041 -0.00120 -0.00029 -0.00108 -0.00221 -0.00093 -0.00042 0.00081 -0.00052 0.00071 -0.00129 0.00006 -0.00122 0.00013 0.00145 0.00139 0.00144 0.00001 -0.00003 -0.00042 0.00057 0.00053 0.00015 -0.00068 0.00015 -0.00069 0.00015 0.00014 0.00131 -0.00018 0.00098 -0.00003 0.00113 0.00002 -0.00000 0.00030 -0.00010 -0.00001 -0.00006 -0.00002 0.00000 0.00001 -0.00001 0.00009 -0.00010 -0.00045 0.00013 0.00044 -0.00001 0.00059 -0.00003 -0.00001 -0.00000 -0.00036 -0.00000 0.00002 0.00000 -0.00007 0.00021 0.00000 -0.00002 -0.00000 -0.00027 0.00009 -0.00039 -0.00034 -0.00003 -0.00008 0.00007 0.00012 -0.00013 0.00001 0.00020 -0.00048 0.00020 0.00021 0.00004 0.00001 -0.00043 0.00045 0.00029 0.00004 -0.00003 -0.00007 0.00019 -0.00042 -0.00004 0.00036 0.00001 -0.00014 -0.00043 -0.00010 -0.00002 -0.00006 -0.00006 0.00010 -0.00023 -0.00003 -0.00002 0.00028 0.00004 -0.00002 0.00018 -0.00002 -0.00032 -0.00055 -0.00012 -0.00020 -0.00045 0.00105 -0.00027 0.00123 0.00014 0.00084 0.00034 0.00104 -0.00041 -0.00120 -0.00029 -0.00108 -0.00221 -0.00093 -0.00042 0.00081 -0.00052 0.00071 -0.00129 0.00006 -0.00122 0.00013 0.00145 0.00139 0.00144 0.00001 -0.00003 -0.00042 0.00057 0.00053 0.00015 -0.00068 0.00015 -0.00069 0.00015 0.00014 0.00131 -0.00018 0.00098 -0.00003 0.00113 1.87231 1.81985 3.28886 3.19294 1.93375 2.85192 1.82978 1.82453 1.81718 1.84399 1.90630 1.93319 2.95430 3.52050 2.84941 1.84151 3.21859 1.85944 1.81827 1.82476 3.52929 1.81794 1.83956 1.82026 1.87073 3.33563 1.81761 1.85621 1.87772 1.93642 2.13102 2.27364 1.97895 1.88690 1.93405 1.94915 1.93557 2.73730 1.89502 2.29658 1.94742 2.08538 2.12635 1.89562 1.84528 2.05507 2.03547 2.17298 2.17648 1.89721 2.13296 1.76256 1.77145 1.88027 2.11098 1.73807 2.16985 2.06662 1.90482 2.88884 3.13596 3.16569 3.14941 2.93323 2.99283 2.90192 2.87998 3.03144 3.10376 3.13191 3.17290 3.07238 3.22472 2.89961 3.24928 0.22101 -2.31066 -2.21779 1.53372 -1.16077 1.39892 2.81814 -0.90536 -1.43092 2.36564 0.73856 -1.74807 -0.44433 -3.09604 -2.00650 0.82003 2.09213 -1.36452 1.63611 -0.90987 -2.48595 1.25126 2.62938 0.54766 -1.23734 2.71108 0.43589 -1.79802 0.11255 -2.16263 1.88664 -1.83695 1.05062 2.16909 -1.22653 1.40012 -1.19843 -2.38500 1.29963 -0.38113 -2.97969 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.002225 0.000552 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.419405e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 603.2519411056 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0236686859 0.000000 0.990777 0.000000 0.963026 1.576581 0.000000 3.560708 3.863231 4.399968 0.000000 3.439021 3.845268 4.035277 3.668206 0.000000 5.382423 6.055543 5.712399 5.223360 2.572880 0.000000 2.656931 1.689682 3.213165 4.512452 4.644214 7.123180 0.000000 3.415463 2.425118 3.798081 5.411961 5.533622 8.008162 0.961607 0.000000 4.355877 4.567658 5.242349 1.023304 3.760337 5.250284 4.979921 5.874133 0.000000 4.638376 4.969609 5.483059 1.672837 3.287796 4.433688 5.512069 6.443634 1.008726 0.000000 3.107672 2.262099 3.776960 4.484881 4.264345 6.820120 0.975802 1.568546 4.766507 5.216596 0.000000 4.420239 4.417716 5.365918 1.693249 3.822945 5.658041 4.488862 5.337525 1.023053 1.673386 4.142917 0.000000 2.793296 3.036846 3.522553 3.215294 0.968287 3.516692 3.708376 4.612871 3.385097 3.167219 3.329093 3.290487 0.000000 1.883286 2.289524 2.558605 3.224945 1.577466 3.829575 3.327654 4.224264 3.672780 3.602899 3.200751 3.689294 0.974491 0.000000 2.709268 3.197359 3.363161 1.509200 4.025769 5.508251 4.248419 5.092068 2.532060 3.026162 4.527766 3.078131 3.541647 3.115898 0.000000 1.740231 2.289937 2.395129 2.169610 3.720461 5.409388 3.545475 4.378482 3.140698 3.566348 3.916552 3.482805 3.149124 2.513909 0.983992 0.000000 5.173905 5.730826 5.642751 4.762696 1.977177 0.965498 6.618045 7.510784 4.662209 3.834708 6.216263 4.951312 2.918913 3.444537 5.257040 5.180383 0.000000 5.901751 6.373767 6.369126 5.544079 2.546429 1.539481 7.115828 7.971337 5.337025 4.490782 6.616111 5.508427 3.461160 4.095525 6.133094 6.030832 0.965623 0.000000 5.460796 5.916585 6.205143 3.097907 3.146881 3.413803 6.585748 7.534355 2.572110 1.563589 6.203007 3.088575 3.474572 4.061871 4.194200 4.625312 2.832002 3.389370 0.000000 6.345280 6.835925 7.061911 3.785922 4.028516 3.814925 7.522455 8.470324 3.210502 2.252471 7.144927 3.792541 4.422398 4.991083 4.876704 5.404985 3.355231 3.819377 0.962014 0.000000 5.286650 5.798179 5.953271 3.581321 2.546265 2.470105 6.566196 7.513271 3.233394 2.263930 6.168905 3.671300 3.110513 3.717421 4.460319 4.716481 1.867807 2.456863 0.973441 1.572787 0.000000 3.992140 3.489397 4.788636 4.337735 3.439276 5.944020 2.786628 3.411043 4.249494 4.440640 1.862897 3.498350 2.657958 3.097722 4.906824 4.513316 5.168888 5.386211 5.149037 6.059828 5.081746 0.000000 4.781421 4.268883 5.507448 5.227151 3.875170 6.249178 3.474534 3.941393 5.055888 5.147983 2.512241 4.279469 3.247018 3.771636 5.839637 5.429905 5.443842 5.495666 5.673506 6.551598 5.530176 0.963241 0.000000 3.492204 3.214878 4.281570 3.914729 2.454734 4.972031 3.024659 3.796508 3.883939 3.911816 2.269967 3.321426 1.702892 2.252014 4.440186 4.027937 4.225746 4.494109 4.458161 5.394442 4.273105 0.989983 1.577603 0.000000 4.928221 4.634661 5.887529 3.069085 4.349835 6.481537 4.156478 4.863611 2.530358 3.024982 3.588980 1.507612 3.685172 4.187893 4.235613 4.406705 5.662634 6.037827 4.174962 4.892147 4.633146 2.722243 3.364710 2.960764 0.000000 5.566590 5.169732 6.513033 3.695296 5.296397 7.439837 4.466663 5.041463 3.179809 3.797514 3.943192 2.198557 4.594545 5.033220 4.799664 5.005733 6.620142 6.980511 5.008250 5.654488 5.535960 3.294751 3.861865 3.730774 0.961840 0.000000 4.555596 4.155733 5.487913 3.477763 3.989451 6.318234 3.520503 4.202794 3.117921 3.503034 2.810536 2.155917 3.246611 3.758759 4.439695 4.393597 5.488088 5.802704 4.506751 5.318043 4.774534 1.765026 2.406419 2.162685 0.982279 1.584201 0.000000 3.253240 3.673175 3.768724 2.175945 4.981509 6.378815 4.662959 5.408706 3.148940 3.757307 5.073353 3.695227 4.479351 3.998849 0.962190 1.580599 6.176282 7.067395 4.979706 5.576835 5.319328 5.655036 6.607482 5.279628 4.816615 5.240621 5.093785 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6325,-1.9195,1.0254;-2.3984,-1.4714,.5848;-1.9208,-2.8013,1.2839;.405,.8999,1.7858;1.1136,-1.4038,-.9795;3.4112,-2.5384,-.7488;-3.3732,-.4142,-.3025;-4.3151,-.4484,-.4927;.9005,1.617,1.2497;1.7531,1.2466,.8579;-2.9213,-.0273,-1.0761;.3081,2.0196,.5193;.2548,-.9892,-.8117;-.2492,-1.5558,-.1997;-.2749,-.1776,2.5947;-.8376,-.8433,2.1382;3.053,-1.7427,-1.1619;3.3915,-1.7421,-2.0662;3.0921,.7085,.2561;3.9666,1.0206,.5077;3.1866,-.1366,-.2178;-1.481,.5532,-2.1051;-1.5028,.548,-3.0681;-.7759,-.0788,-1.816;-.5303,2.6045,-.5889;-1.061,3.4021,-.5044;-.9697,1.9902,-1.2169;-.6524,.0009,3.4616; 0.7850943 0.5135159 0.4971007 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= 312 RedAO= T EigKep= 1.58D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.661676850666 -688.661676851 1 6.864521273523e+02 -2.822936887128e+03 8.445948105056e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8541 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818850. 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= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.51D+01 1.03D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.14D+00 1.50D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.01D-02 8.67D-03. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.75D-05 4.79D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.53D-08 1.80D-05. 50 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 2.41D-11 4.36D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 1.46D-14 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 473 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.943 -0.811 74.529 0.029 -1.405 74.106 89.208 -1.284 87.001 -0.238 -1.887 87.346 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6299.700S Tue Aug 1 13:27:03 2023 -19.30010 -19.29855 -19.26770 -19.26263 -19.26118 -19.26031 -19.25977 -19.24732 -19.24654 -1.20516 -1.18813 -1.15941 -1.15606 -1.15507 -1.14305 -1.14299 -1.13495 -1.12748 -0.71180 -0.71165 -0.70491 -0.69094 -0.68645 -0.68298 -0.67582 -0.67084 -0.66338 -0.65782 -0.58228 -0.56767 -0.55705 -0.54737 -0.53092 -0.52127 -0.51615 -0.50944 -0.49902 -0.48877 -0.46425 -0.46330 -0.46219 -0.45758 -0.45660 -0.44493 -0.44080 -0.13254 -0.10949 -0.08607 -0.08118 -0.06605 -0.05770 -0.05303 -0.03827 -0.03196 -0.01152 -0.00455 -0.00036 0.00276 0.01181 0.01936 0.02436 0.02666 0.03638 0.04055 0.04518 0.05310 0.05944 0.06031 0.06961 0.07669 0.08443 0.08963 0.10094 0.10413 0.10684 0.11356 0.11940 0.12473 0.13175 0.13334 0.14423 0.14829 0.15203 0.15766 0.16608 0.17461 0.17831 0.18486 0.18995 0.19277 0.20118 0.22088 0.22966 0.25245 0.25516 0.26596 0.28836 0.31449 0.32803 0.34722 0.36664 0.36942 0.38254 0.39599 0.40378 0.41084 0.42030 0.42883 0.43606 0.44842 0.45804 0.47313 0.47716 0.48876 0.49450 0.50539 0.52016 0.53145 0.55964 0.78010 0.79220 0.80544 0.81820 0.82453 0.83637 0.84689 0.86017 0.86656 0.87344 0.88538 0.88849 0.90277 0.90423 0.91473 0.92146 0.92811 0.94219 0.94582 0.95131 0.95822 0.96574 0.97080 0.98880 1.00043 1.02921 1.05950 1.09878 1.10635 1.10941 1.11645 1.14528 1.14872 1.16415 1.17216 1.17300 1.18697 1.19370 1.20390 1.21522 1.24393 1.24776 1.27497 1.28184 1.30271 1.31741 1.31972 1.33985 1.34838 1.35406 1.37081 1.38067 1.38957 1.41011 1.43424 1.46103 1.46859 1.47841 1.48548 1.50622 1.52237 1.55126 1.56481 1.58073 1.59548 1.61462 1.63299 1.65094 1.68081 1.70530 1.77615 1.81369 1.81949 1.82509 1.89319 1.89643 1.90109 1.91017 1.91389 1.92748 1.93516 1.99334 2.03102 2.07910 2.10817 2.12549 2.15307 2.17126 2.20147 2.22385 2.23012 2.23549 2.27930 2.33080 2.33548 2.34300 2.34954 2.37841 2.40136 2.40594 2.42497 2.49669 2.52760 2.55193 2.57609 2.59304 2.61341 2.62923 2.64785 2.66023 2.69293 2.70025 2.93610 2.94846 2.95115 2.96725 2.96933 2.98694 3.00234 3.01108 3.01533 3.01764 3.02644 3.03517 3.03850 3.04873 3.05425 3.05827 3.14690 3.15054 3.15428 3.17403 3.17676 3.18224 3.18815 3.20103 3.21005 3.23690 3.51902 3.56778 3.57484 3.58254 3.60283 3.60582 3.60869 3.61269 3.63099 3.71192 3.72174 3.74134 3.76297 3.76666 3.78167 3.78365 3.78788 3.80378 3.84274 4.81292 4.82245 4.84032 4.84152 4.85056 4.89065 4.90747 4.92080 4.95928 5.18717 5.20505 5.23391 5.25438 5.28114 5.31042 5.32479 5.36927 5.44752 5.52006 5.52883 5.53272 5.53980 5.55187 5.56679 5.61162 5.68152 5.70901 49.70687 49.73084 49.76436 49.76862 49.77431 49.78794 49.79239 49.79557 49.82424 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.735144 0.410898 0.331340 0.471107 0.427706 0.304341 -0.679849 0.327022 -0.566015 0.471265 0.361755 0.494330 -0.761570 0.358389 -0.709210 0.431972 -0.621967 0.301962 -0.717537 0.322533 0.425015 -0.686888 0.316419 0.381873 -0.703905 0.314900 0.414778 0.314480 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 19 22 25 O O O O O O O O O 0.007094 0.008927 0.870687 0.024526 0.037242 -0.015664 0.030011 0.011403 0.025773 1.00000 6.20641218e-01 -1.08885803e+00 -6.54932446e-01 7.99426019e+01 -8.10987130e-01 7.45292077e+01 2.88834212e-02 -1.40514078e+00 7.41055123e+01 -2.5156 0.0007 0.0010 0.0011 1.9289 3.3886 25.1566 38.0792 44.2698 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.1524 38.0787 44.2683 51.4103 53.0874 70.9132 75.3045 81.7021 97.3027 117.2727 143.3397 149.0406 183.0960 194.4161 199.8481 208.1914 211.9432 227.1677 238.2894 249.3851 256.9817 281.2017 292.2165 309.8510 315.0785 351.4217 365.0439 372.5673 377.0252 402.0715 446.1115 485.2004 495.9233 512.3293 556.8606 579.8742 587.5198 630.3966 656.1578 667.1682 699.1995 746.3371 774.6180 809.5415 888.3210 959.7803 983.3914 1043.4589 1304.2328 1623.3640 1628.7318 1636.2824 1642.2738 1648.8360 1659.2481 1670.8053 1678.1109 1725.3342 1740.0156 2689.7055 2803.5380 3041.6120 3301.1043 3340.6314 3450.1168 3479.1324 3608.1899 3624.1887 3638.9293 3753.8243 3792.1624 3863.7954 3866.6110 3877.0093 3878.7009 3884.1101 3886.4229 3889.5949 4.6628 5.4218 4.6679 5.6021 5.4383 6.8217 5.9895 5.1553 5.2946 5.5575 1.5894 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-0.000000564 -0.000002056 0.000000395 -0.000001682 -0.000002297 0.000010771 0.000000732 -0.000003258 0.000001209 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5385,-.4764,.9395;-2.8883,-.0353,.1242;-3.2674,-.957,1.3459;.459,1.381,1.4334;.4056,-2.018,.0551;1.7525,-3.6794,1.4852;-3.0337,.7653,-1.3567;-3.8172,1.0009,-1.862;1.3313,1.5231,.9177;1.9408,.7255,1.0175;-2.3205,.5481,-1.9863;1.1575,1.7282,-.0694;-.1475,-1.2867,-.2559;-.9657,-1.2694,.2732;-.7975,1.145,2.2356;-1.5255,.6083,1.8482;1.9169,-3.0985,.7318;2.365,-3.6443,.0733;2.9173,-.4858,1.1717;3.7708,-.4446,1.6137;2.6615,-1.4199,1.0733;-.6263,-.001,-2.5325;-.4768,-.4443,-3.3745;-.3927,-.6374,-1.811;.9324,1.996,-1.5359;.863,2.874,-1.9226;.365,1.3749,-2.043;-1.1829,1.8319,2.7883; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5385,-.4764,.9395;-2.8883,-.0353,.1242;-3.2674,-.957,1.3458;.459,1.381,1.4334;.4056,-2.018,.0551;1.7525,-3.6794,1.4852;-3.0337,.7653,-1.3567;-3.8172,1.0009,-1.862;1.3313,1.5231,.9177;1.9408,.7255,1.0175;-2.3205,.5481,-1.9863;1.1575,1.7282,-.0694;-.1475,-1.2867,-.2559;-.9657,-1.2694,.2732;-.7975,1.145,2.2356;-1.5255,.6083,1.8482;1.9169,-3.0985,.7318;2.365,-3.6443,.0733;2.9173,-.4858,1.1717;3.7708,-.4446,1.6137;2.6615,-1.4199,1.0733;-.6263,-.001,-2.5325;-.4768,-.4443,-3.3745;-.3927,-.6374,-1.811;.9324,1.996,-1.5359;.863,2.874,-1.9226;.365,1.3749,-2.043;-1.1829,1.8319,2.7883; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF119 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 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 321 A 312 A 312 476 321 45 45 603.2519411056 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0236686859 0.000000 0.990777 0.000000 0.963026 1.576581 0.000000 3.560708 3.863231 4.399968 0.000000 3.439021 3.845268 4.035277 3.668206 0.000000 5.382423 6.055543 5.712399 5.223360 2.572880 0.000000 2.656931 1.689682 3.213165 4.512452 4.644214 7.123180 0.000000 3.415463 2.425118 3.798081 5.411961 5.533622 8.008162 0.961607 0.000000 4.355877 4.567658 5.242349 1.023304 3.760337 5.250284 4.979921 5.874133 0.000000 4.638376 4.969609 5.483059 1.672837 3.287796 4.433688 5.512069 6.443634 1.008726 0.000000 3.107672 2.262099 3.776960 4.484881 4.264345 6.820120 0.975802 1.568546 4.766507 5.216596 0.000000 4.420239 4.417716 5.365918 1.693249 3.822945 5.658041 4.488862 5.337525 1.023053 1.673386 4.142917 0.000000 2.793296 3.036846 3.522553 3.215294 0.968287 3.516692 3.708376 4.612871 3.385097 3.167219 3.329093 3.290487 0.000000 1.883286 2.289524 2.558605 3.224945 1.577466 3.829575 3.327654 4.224264 3.672780 3.602899 3.200751 3.689294 0.974491 0.000000 2.709268 3.197359 3.363161 1.509200 4.025769 5.508251 4.248419 5.092068 2.532060 3.026162 4.527766 3.078131 3.541647 3.115898 0.000000 1.740231 2.289937 2.395129 2.169610 3.720461 5.409388 3.545475 4.378482 3.140698 3.566348 3.916552 3.482805 3.149124 2.513909 0.983992 0.000000 5.173905 5.730826 5.642751 4.762696 1.977177 0.965498 6.618045 7.510784 4.662209 3.834708 6.216263 4.951312 2.918913 3.444537 5.257040 5.180383 0.000000 5.901751 6.373767 6.369126 5.544079 2.546429 1.539481 7.115828 7.971337 5.337025 4.490782 6.616111 5.508427 3.461160 4.095525 6.133094 6.030832 0.965623 0.000000 5.460796 5.916585 6.205143 3.097907 3.146881 3.413803 6.585748 7.534355 2.572110 1.563589 6.203007 3.088575 3.474572 4.061871 4.194200 4.625312 2.832002 3.389370 0.000000 6.345280 6.835925 7.061911 3.785922 4.028516 3.814925 7.522455 8.470324 3.210502 2.252471 7.144927 3.792541 4.422398 4.991083 4.876704 5.404985 3.355231 3.819377 0.962014 0.000000 5.286650 5.798179 5.953271 3.581321 2.546265 2.470105 6.566196 7.513271 3.233394 2.263930 6.168905 3.671300 3.110513 3.717421 4.460319 4.716481 1.867807 2.456863 0.973441 1.572787 0.000000 3.992140 3.489397 4.788636 4.337735 3.439276 5.944020 2.786628 3.411043 4.249494 4.440640 1.862897 3.498350 2.657958 3.097722 4.906824 4.513316 5.168888 5.386211 5.149037 6.059828 5.081746 0.000000 4.781421 4.268883 5.507448 5.227151 3.875170 6.249178 3.474534 3.941393 5.055888 5.147983 2.512241 4.279469 3.247018 3.771636 5.839637 5.429905 5.443842 5.495666 5.673506 6.551598 5.530176 0.963241 0.000000 3.492204 3.214878 4.281570 3.914729 2.454734 4.972031 3.024659 3.796508 3.883939 3.911816 2.269967 3.321426 1.702892 2.252014 4.440186 4.027937 4.225746 4.494109 4.458161 5.394442 4.273105 0.989983 1.577603 0.000000 4.928221 4.634661 5.887529 3.069085 4.349835 6.481537 4.156478 4.863611 2.530358 3.024982 3.588980 1.507612 3.685172 4.187893 4.235613 4.406705 5.662634 6.037827 4.174962 4.892147 4.633146 2.722243 3.364710 2.960764 0.000000 5.566590 5.169732 6.513033 3.695296 5.296397 7.439837 4.466663 5.041463 3.179809 3.797514 3.943192 2.198557 4.594545 5.033220 4.799664 5.005733 6.620142 6.980511 5.008250 5.654488 5.535960 3.294751 3.861865 3.730774 0.961840 0.000000 4.555596 4.155733 5.487913 3.477763 3.989451 6.318234 3.520503 4.202794 3.117921 3.503034 2.810536 2.155917 3.246611 3.758759 4.439695 4.393597 5.488088 5.802704 4.506751 5.318043 4.774534 1.765026 2.406419 2.162685 0.982279 1.584201 0.000000 3.253240 3.673175 3.768724 2.175945 4.981509 6.378815 4.662959 5.408706 3.148940 3.757307 5.073353 3.695227 4.479351 3.998849 0.962190 1.580599 6.176282 7.067395 4.979706 5.576835 5.319328 5.655036 6.607482 5.279628 4.816615 5.240621 5.093785 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6325,-1.9195,1.0254;-2.3984,-1.4714,.5848;-1.9208,-2.8013,1.2839;.405,.8999,1.7858;1.1136,-1.4038,-.9795;3.4112,-2.5384,-.7488;-3.3732,-.4142,-.3025;-4.3151,-.4484,-.4927;.9005,1.617,1.2497;1.7531,1.2466,.8579;-2.9213,-.0273,-1.0761;.3081,2.0196,.5193;.2548,-.9892,-.8117;-.2492,-1.5558,-.1997;-.2749,-.1776,2.5947;-.8376,-.8433,2.1382;3.053,-1.7427,-1.1619;3.3915,-1.7421,-2.0662;3.0921,.7085,.2561;3.9666,1.0206,.5077;3.1866,-.1366,-.2178;-1.481,.5532,-2.1051;-1.5028,.548,-3.0681;-.7759,-.0788,-1.816;-.5303,2.6045,-.5889;-1.061,3.4021,-.5044;-.9697,1.9902,-1.2169;-.6524,.0009,3.4616; 0.7850943 0.5135159 0.4971007 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= 312 RedAO= T EigKep= 1.58D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.661676850672 -688.661676851 1 6.864521303425e+02 -2.822936887607e+03 8.445948079939e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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. PT96.400S Tue Aug 1 13:27:16 2023 -19.30010 -19.29855 -19.26770 -19.26263 -19.26118 -19.26031 -19.25978 -19.24732 -19.24654 -1.20516 -1.18813 -1.15941 -1.15606 -1.15507 -1.14305 -1.14299 -1.13495 -1.12748 -0.71180 -0.71165 -0.70491 -0.69094 -0.68645 -0.68298 -0.67582 -0.67084 -0.66338 -0.65782 -0.58228 -0.56767 -0.55705 -0.54737 -0.53092 -0.52127 -0.51615 -0.50944 -0.49902 -0.48877 -0.46425 -0.46330 -0.46219 -0.45758 -0.45660 -0.44493 -0.44080 -0.13254 -0.10949 -0.08607 -0.08118 -0.06605 -0.05770 -0.05303 -0.03827 -0.03196 -0.01152 -0.00455 -0.00036 0.00276 0.01181 0.01936 0.02436 0.02666 0.03638 0.04055 0.04518 0.05310 0.05944 0.06031 0.06961 0.07669 0.08443 0.08963 0.10094 0.10413 0.10684 0.11356 0.11940 0.12473 0.13175 0.13334 0.14423 0.14829 0.15203 0.15766 0.16608 0.17461 0.17831 0.18486 0.18995 0.19277 0.20118 0.22088 0.22966 0.25245 0.25516 0.26596 0.28836 0.31449 0.32803 0.34722 0.36664 0.36942 0.38254 0.39599 0.40378 0.41084 0.42030 0.42883 0.43606 0.44842 0.45804 0.47313 0.47716 0.48876 0.49450 0.50539 0.52016 0.53145 0.55964 0.78010 0.79220 0.80544 0.81820 0.82453 0.83637 0.84689 0.86017 0.86656 0.87344 0.88538 0.88849 0.90277 0.90423 0.91473 0.92146 0.92811 0.94219 0.94582 0.95131 0.95822 0.96574 0.97080 0.98880 1.00043 1.02921 1.05950 1.09878 1.10635 1.10941 1.11645 1.14528 1.14872 1.16415 1.17216 1.17300 1.18697 1.19370 1.20390 1.21522 1.24393 1.24776 1.27497 1.28184 1.30271 1.31741 1.31972 1.33985 1.34838 1.35406 1.37081 1.38067 1.38957 1.41011 1.43424 1.46103 1.46859 1.47841 1.48548 1.50622 1.52237 1.55126 1.56481 1.58073 1.59548 1.61462 1.63299 1.65094 1.68081 1.70530 1.77615 1.81369 1.81949 1.82509 1.89319 1.89643 1.90109 1.91017 1.91389 1.92748 1.93516 1.99334 2.03102 2.07910 2.10817 2.12549 2.15307 2.17126 2.20147 2.22385 2.23012 2.23549 2.27930 2.33080 2.33548 2.34300 2.34954 2.37841 2.40136 2.40594 2.42497 2.49669 2.52760 2.55193 2.57609 2.59304 2.61341 2.62923 2.64785 2.66023 2.69293 2.70025 2.93610 2.94846 2.95115 2.96725 2.96933 2.98694 3.00234 3.01108 3.01533 3.01764 3.02644 3.03517 3.03850 3.04873 3.05425 3.05827 3.14690 3.15054 3.15428 3.17403 3.17676 3.18224 3.18815 3.20103 3.21005 3.23690 3.51902 3.56778 3.57484 3.58254 3.60283 3.60582 3.60869 3.61269 3.63099 3.71192 3.72174 3.74134 3.76297 3.76666 3.78167 3.78365 3.78788 3.80378 3.84274 4.81292 4.82245 4.84032 4.84152 4.85056 4.89065 4.90747 4.92080 4.95928 5.18717 5.20505 5.23391 5.25438 5.28114 5.31042 5.32479 5.36927 5.44752 5.52006 5.52883 5.53272 5.53980 5.55187 5.56679 5.61162 5.68152 5.70901 49.70687 49.73084 49.76436 49.76862 49.77431 49.78794 49.79239 49.79557 49.82424 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.735144 0.410897 0.331340 0.471107 0.427707 0.304341 -0.679849 0.327021 -0.566015 0.471265 0.361755 0.494330 -0.761570 0.358389 -0.709210 0.431972 -0.621967 0.301962 -0.717537 0.322533 0.425015 -0.686888 0.316419 0.381873 -0.703906 0.314901 0.414778 0.314480 1.00000 1.5775 -2.7676 -1.6647 3.5943 -7.4456 -33.5196 -34.5148 -8.5650 -4.2449 0.7416 17.7144 -8.3596 -9.3548 -8.5650 -4.2449 0.7416 56.0600 -14.8922 -6.6192 2.9472 -44.9235 -34.8526 -12.8474 -6.9907 -0.4080 34.0181 -628.6395 -506.7656 -406.4305 -44.0475 -6.6399 -105.1532 -32.3911 -50.7265 6.6365 -198.3877 -269.7455 -231.2250 53.1538 -47.5837 -35.0376 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF119 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6616769 RMSD=1.731e-09 Dipole=0.1019949,-1.4102848,0.020941 Quadrupole=3.2248179,1.6454622,-4.8702801,-10.6514489,5.0059707,-4.9107901 PG=C01 [X(H19O9)] 0 -2.5385184529 -0.4763817694 0.939491905 0 -2.888339197 -0.0353355917 0.1241742504 0 -3.2674465177 -0.9569603512 1.3458502786 0 0.4589654443 1.380966568 1.4334460426 0 0.4056433138 -2.0180094791 0.0550947457 0 1.7525448389 -3.6794152512 1.4852343048 0 -3.0336634965 0.7653019995 -1.3566652083 0 -3.8171576716 1.0009077738 -1.861951471 0 1.3312833577 1.5230743067 0.9176763908 0 1.9407580948 0.7255074085 1.017455302 0 -2.3205396401 0.5481404546 -1.9863356891 0 1.1574799744 1.7282078219 -0.0694157896 0 -0.1475166094 -1.2866716977 -0.2559333653 0 -0.9656515694 -1.2694266942 0.2732071941 0 -0.79745646 1.1450325322 2.2355832437 0 -1.5255007487 0.608258364 1.8482018091 0 1.9169043783 -3.0984717101 0.7317913579 0 2.3649774973 -3.6443486235 0.0732505148 0 2.9173323298 -0.4858296103 1.1716543883 0 3.7707575717 -0.4446110364 1.6137375683 0 2.6615350016 -1.4198936097 1.0732662981 0 -0.6262598334 -0.0009931206 -2.5324605044 0 -0.4767604868 -0.4443137316 -3.3744516518 0 -0.3926892985 -0.637350707 -1.8109615473 0 0.932383428 1.9960186358 -1.5358751271 0 0.8630488153 2.8739650906 -1.9225765149 0 0.3650430854 1.3749082649 -2.0430427467 0 -1.1829478697 1.8318708748 2.7882672918 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5385,-.4764,.9395;-2.8883,-.0353,.1242;-3.2674,-.957,1.3458;.459,1.381,1.4334;.4056,-2.018,.0551;1.7525,-3.6794,1.4852;-3.0337,.7653,-1.3567;-3.8172,1.0009,-1.862;1.3313,1.5231,.9177;1.9408,.7255,1.0175;-2.3205,.5481,-1.9863;1.1575,1.7282,-.0694;-.1475,-1.2867,-.2559;-.9657,-1.2694,.2732;-.7975,1.145,2.2356;-1.5255,.6083,1.8482;1.9169,-3.0985,.7318;2.365,-3.6443,.0733;2.9173,-.4858,1.1717;3.7708,-.4446,1.6137;2.6615,-1.4199,1.0733;-.6263,-.001,-2.5325;-.4768,-.4443,-3.3745;-.3927,-.6374,-1.811;.9324,1.996,-1.5359;.863,2.874,-1.9226;.365,1.3749,-2.043;-1.1829,1.8319,2.7883; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF119 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 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 321 A 312 A 312 476 321 45 45 603.2519411056 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0236686859 0.000000 0.990777 0.000000 0.963026 1.576581 0.000000 3.560708 3.863231 4.399968 0.000000 3.439021 3.845268 4.035277 3.668206 0.000000 5.382423 6.055543 5.712399 5.223360 2.572880 0.000000 2.656931 1.689682 3.213165 4.512452 4.644214 7.123180 0.000000 3.415463 2.425118 3.798081 5.411961 5.533622 8.008162 0.961607 0.000000 4.355877 4.567658 5.242349 1.023304 3.760337 5.250284 4.979921 5.874133 0.000000 4.638376 4.969609 5.483059 1.672837 3.287796 4.433688 5.512069 6.443634 1.008726 0.000000 3.107672 2.262099 3.776960 4.484881 4.264345 6.820120 0.975802 1.568546 4.766507 5.216596 0.000000 4.420239 4.417716 5.365918 1.693249 3.822945 5.658041 4.488862 5.337525 1.023053 1.673386 4.142917 0.000000 2.793296 3.036846 3.522553 3.215294 0.968287 3.516692 3.708376 4.612871 3.385097 3.167219 3.329093 3.290487 0.000000 1.883286 2.289524 2.558605 3.224945 1.577466 3.829575 3.327654 4.224264 3.672780 3.602899 3.200751 3.689294 0.974491 0.000000 2.709268 3.197359 3.363161 1.509200 4.025769 5.508251 4.248419 5.092068 2.532060 3.026162 4.527766 3.078131 3.541647 3.115898 0.000000 1.740231 2.289937 2.395129 2.169610 3.720461 5.409388 3.545475 4.378482 3.140698 3.566348 3.916552 3.482805 3.149124 2.513909 0.983992 0.000000 5.173905 5.730826 5.642751 4.762696 1.977177 0.965498 6.618045 7.510784 4.662209 3.834708 6.216263 4.951312 2.918913 3.444537 5.257040 5.180383 0.000000 5.901751 6.373767 6.369126 5.544079 2.546429 1.539481 7.115828 7.971337 5.337025 4.490782 6.616111 5.508427 3.461160 4.095525 6.133094 6.030832 0.965623 0.000000 5.460796 5.916585 6.205143 3.097907 3.146881 3.413803 6.585748 7.534355 2.572110 1.563589 6.203007 3.088575 3.474572 4.061871 4.194200 4.625312 2.832002 3.389370 0.000000 6.345280 6.835925 7.061911 3.785922 4.028516 3.814925 7.522455 8.470324 3.210502 2.252471 7.144927 3.792541 4.422398 4.991083 4.876704 5.404985 3.355231 3.819377 0.962014 0.000000 5.286650 5.798179 5.953271 3.581321 2.546265 2.470105 6.566196 7.513271 3.233394 2.263930 6.168905 3.671300 3.110513 3.717421 4.460319 4.716481 1.867807 2.456863 0.973441 1.572787 0.000000 3.992140 3.489397 4.788636 4.337735 3.439276 5.944020 2.786628 3.411043 4.249494 4.440640 1.862897 3.498350 2.657958 3.097722 4.906824 4.513316 5.168888 5.386211 5.149037 6.059828 5.081746 0.000000 4.781421 4.268883 5.507448 5.227151 3.875170 6.249178 3.474534 3.941393 5.055888 5.147983 2.512241 4.279469 3.247018 3.771636 5.839637 5.429905 5.443842 5.495666 5.673506 6.551598 5.530176 0.963241 0.000000 3.492204 3.214878 4.281570 3.914729 2.454734 4.972031 3.024659 3.796508 3.883939 3.911816 2.269967 3.321426 1.702892 2.252014 4.440186 4.027937 4.225746 4.494109 4.458161 5.394442 4.273105 0.989983 1.577603 0.000000 4.928221 4.634661 5.887529 3.069085 4.349835 6.481537 4.156478 4.863611 2.530358 3.024982 3.588980 1.507612 3.685172 4.187893 4.235613 4.406705 5.662634 6.037827 4.174962 4.892147 4.633146 2.722243 3.364710 2.960764 0.000000 5.566590 5.169732 6.513033 3.695296 5.296397 7.439837 4.466663 5.041463 3.179809 3.797514 3.943192 2.198557 4.594545 5.033220 4.799664 5.005733 6.620142 6.980511 5.008250 5.654488 5.535960 3.294751 3.861865 3.730774 0.961840 0.000000 4.555596 4.155733 5.487913 3.477763 3.989451 6.318234 3.520503 4.202794 3.117921 3.503034 2.810536 2.155917 3.246611 3.758759 4.439695 4.393597 5.488088 5.802704 4.506751 5.318043 4.774534 1.765026 2.406419 2.162685 0.982279 1.584201 0.000000 3.253240 3.673175 3.768724 2.175945 4.981509 6.378815 4.662959 5.408706 3.148940 3.757307 5.073353 3.695227 4.479351 3.998849 0.962190 1.580599 6.176282 7.067395 4.979706 5.576835 5.319328 5.655036 6.607482 5.279628 4.816615 5.240621 5.093785 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6325,-1.9195,1.0254;-2.3984,-1.4714,.5848;-1.9208,-2.8013,1.2839;.405,.8999,1.7858;1.1136,-1.4038,-.9795;3.4112,-2.5384,-.7488;-3.3732,-.4142,-.3025;-4.3151,-.4484,-.4927;.9005,1.617,1.2497;1.7531,1.2466,.8579;-2.9213,-.0273,-1.0761;.3081,2.0196,.5193;.2548,-.9892,-.8117;-.2492,-1.5558,-.1997;-.2749,-.1776,2.5947;-.8376,-.8433,2.1382;3.053,-1.7427,-1.1619;3.3915,-1.7421,-2.0662;3.0921,.7085,.2561;3.9666,1.0206,.5077;3.1866,-.1366,-.2178;-1.481,.5532,-2.1051;-1.5028,.548,-3.0681;-.7759,-.0788,-1.816;-.5303,2.6045,-.5889;-1.061,3.4021,-.5044;-.9697,1.9902,-1.2169;-.6524,.0009,3.4616; 0.7850943 0.5135159 0.4971007 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= 312 RedAO= T EigKep= 1.58D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.661676850672 -688.661676851 1 6.864521303425e+02 -2.822936887607e+03 8.445948079939e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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. PT1785S Tue Aug 1 13:31:30 2023 -19.30010 -19.29855 -19.26770 -19.26263 -19.26118 -19.26031 -19.25978 -19.24732 -19.24654 -1.20516 -1.18813 -1.15941 -1.15606 -1.15507 -1.14305 -1.14299 -1.13495 -1.12748 -0.71180 -0.71165 -0.70491 -0.69094 -0.68645 -0.68298 -0.67582 -0.67084 -0.66338 -0.65782 -0.58228 -0.56767 -0.55705 -0.54737 -0.53092 -0.52127 -0.51615 -0.50944 -0.49902 -0.48877 -0.46425 -0.46330 -0.46219 -0.45758 -0.45660 -0.44493 -0.44080 -0.13254 -0.10949 -0.08607 -0.08118 -0.06605 -0.05770 -0.05303 -0.03827 -0.03196 -0.01152 -0.00455 -0.00036 0.00276 0.01181 0.01936 0.02436 0.02666 0.03638 0.04055 0.04518 0.05310 0.05944 0.06031 0.06961 0.07669 0.08443 0.08963 0.10094 0.10413 0.10684 0.11356 0.11940 0.12473 0.13175 0.13334 0.14423 0.14829 0.15203 0.15766 0.16608 0.17461 0.17831 0.18486 0.18995 0.19277 0.20118 0.22088 0.22966 0.25245 0.25516 0.26596 0.28836 0.31449 0.32803 0.34722 0.36664 0.36942 0.38254 0.39599 0.40378 0.41084 0.42030 0.42883 0.43606 0.44842 0.45804 0.47313 0.47716 0.48876 0.49450 0.50539 0.52016 0.53145 0.55964 0.78010 0.79220 0.80544 0.81820 0.82453 0.83637 0.84689 0.86017 0.86656 0.87344 0.88538 0.88849 0.90277 0.90423 0.91473 0.92146 0.92811 0.94219 0.94582 0.95131 0.95822 0.96574 0.97080 0.98880 1.00043 1.02921 1.05950 1.09878 1.10635 1.10941 1.11645 1.14528 1.14872 1.16415 1.17216 1.17300 1.18697 1.19370 1.20390 1.21522 1.24393 1.24776 1.27497 1.28184 1.30271 1.31741 1.31972 1.33985 1.34838 1.35406 1.37081 1.38067 1.38957 1.41011 1.43424 1.46103 1.46859 1.47841 1.48548 1.50622 1.52237 1.55126 1.56481 1.58073 1.59548 1.61462 1.63299 1.65094 1.68081 1.70530 1.77615 1.81369 1.81949 1.82509 1.89319 1.89643 1.90109 1.91017 1.91389 1.92748 1.93516 1.99334 2.03102 2.07910 2.10817 2.12549 2.15307 2.17126 2.20147 2.22385 2.23012 2.23549 2.27930 2.33080 2.33548 2.34300 2.34954 2.37841 2.40136 2.40594 2.42497 2.49669 2.52760 2.55193 2.57609 2.59304 2.61341 2.62923 2.64785 2.66023 2.69293 2.70025 2.93610 2.94846 2.95115 2.96725 2.96933 2.98694 3.00234 3.01108 3.01533 3.01764 3.02644 3.03517 3.03850 3.04873 3.05425 3.05827 3.14690 3.15054 3.15428 3.17403 3.17676 3.18224 3.18815 3.20103 3.21005 3.23690 3.51902 3.56778 3.57484 3.58254 3.60283 3.60582 3.60869 3.61269 3.63099 3.71192 3.72174 3.74134 3.76297 3.76666 3.78167 3.78365 3.78788 3.80378 3.84274 4.81292 4.82245 4.84032 4.84152 4.85056 4.89065 4.90747 4.92080 4.95928 5.18717 5.20505 5.23391 5.25438 5.28114 5.31042 5.32479 5.36927 5.44752 5.52006 5.52883 5.53272 5.53980 5.55187 5.56679 5.61162 5.68152 5.70901 49.70687 49.73084 49.76436 49.76862 49.77431 49.78794 49.79239 49.79557 49.82424 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.735144 0.410897 0.331340 0.471107 0.427707 0.304341 -0.679849 0.327021 -0.566015 0.471265 0.361755 0.494330 -0.761570 0.358389 -0.709210 0.431972 -0.621967 0.301962 -0.717537 0.322533 0.425015 -0.686888 0.316419 0.381873 -0.703906 0.314901 0.414778 0.314480 1.00000 1.5775 -2.7676 -1.6647 3.5943 -7.4456 -33.5196 -34.5148 -8.5650 -4.2449 0.7416 17.7144 -8.3596 -9.3548 -8.5650 -4.2449 0.7416 56.0600 -14.8922 -6.6192 2.9472 -44.9235 -34.8526 -12.8474 -6.9907 -0.4080 34.0181 -628.6395 -506.7656 -406.4305 -44.0475 -6.6399 -105.1532 -32.3911 -50.7265 6.6365 -198.3877 -269.7455 -231.2250 53.1538 -47.5837 -35.0376 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF119 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6616769 RMSD=1.731e-09 Dipole=0.1019949,-1.4102848,0.020941 Quadrupole=3.2248179,1.6454622,-4.8702801,-10.6514489,5.0059707,-4.9107901 PG=C01 [X(H19O9)] 0 -2.5385184529 -0.4763817694 0.939491905 0 -2.888339197 -0.0353355917 0.1241742504 0 -3.2674465177 -0.9569603512 1.3458502786 0 0.4589654443 1.380966568 1.4334460426 0 0.4056433138 -2.0180094791 0.0550947457 0 1.7525448389 -3.6794152512 1.4852343048 0 -3.0336634965 0.7653019995 -1.3566652083 0 -3.8171576716 1.0009077738 -1.861951471 0 1.3312833577 1.5230743067 0.9176763908 0 1.9407580948 0.7255074085 1.017455302 0 -2.3205396401 0.5481404546 -1.9863356891 0 1.1574799744 1.7282078219 -0.0694157896 0 -0.1475166094 -1.2866716977 -0.2559333653 0 -0.9656515694 -1.2694266942 0.2732071941 0 -0.79745646 1.1450325322 2.2355832437 0 -1.5255007487 0.608258364 1.8482018091 0 1.9169043783 -3.0984717101 0.7317913579 0 2.3649774973 -3.6443486235 0.0732505148 0 2.9173323298 -0.4858296103 1.1716543883 0 3.7707575717 -0.4446110364 1.6137375683 0 2.6615350016 -1.4198936097 1.0732662981 0 -0.6262598334 -0.0009931206 -2.5324605044 0 -0.4767604868 -0.4443137316 -3.3744516518 0 -0.3926892985 -0.637350707 -1.8109615473 0 0.932383428 1.9960186358 -1.5358751271 0 0.8630488153 2.8739650906 -1.9225765149 0 0.3650430854 1.3749082649 -2.0430427467 0 -1.1829478697 1.8318708748 2.7882672918 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5385,-.4764,.9395;-2.8883,-.0353,.1242;-3.2674,-.957,1.3458;.459,1.381,1.4334;.4056,-2.018,.0551;1.7525,-3.6794,1.4852;-3.0337,.7653,-1.3567;-3.8172,1.0009,-1.862;1.3313,1.5231,.9177;1.9408,.7255,1.0175;-2.3205,.5481,-1.9863;1.1575,1.7282,-.0694;-.1475,-1.2867,-.2559;-.9657,-1.2694,.2732;-.7975,1.145,2.2356;-1.5255,.6083,1.8482;1.9169,-3.0985,.7318;2.365,-3.6443,.0733;2.9173,-.4858,1.1717;3.7708,-.4446,1.6137;2.6615,-1.4199,1.0733;-.6263,-.001,-2.5325;-.4768,-.4443,-3.3745;-.3927,-.6374,-1.811;.9324,1.996,-1.5359;.863,2.874,-1.9226;.365,1.3749,-2.043;-1.1829,1.8319,2.7883; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF119 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 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 576 A 522 A 522 731 576 45 45 603.2519411056 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0236686859 0.000000 0.990777 0.000000 0.963026 1.576581 0.000000 3.560708 3.863231 4.399968 0.000000 3.439021 3.845268 4.035277 3.668206 0.000000 5.382423 6.055543 5.712399 5.223360 2.572880 0.000000 2.656931 1.689682 3.213165 4.512452 4.644214 7.123180 0.000000 3.415463 2.425118 3.798081 5.411961 5.533622 8.008162 0.961607 0.000000 4.355877 4.567658 5.242349 1.023304 3.760337 5.250284 4.979921 5.874133 0.000000 4.638376 4.969609 5.483059 1.672837 3.287796 4.433688 5.512069 6.443634 1.008726 0.000000 3.107672 2.262099 3.776960 4.484881 4.264345 6.820120 0.975802 1.568546 4.766507 5.216596 0.000000 4.420239 4.417716 5.365918 1.693249 3.822945 5.658041 4.488862 5.337525 1.023053 1.673386 4.142917 0.000000 2.793296 3.036846 3.522553 3.215294 0.968287 3.516692 3.708376 4.612871 3.385097 3.167219 3.329093 3.290487 0.000000 1.883286 2.289524 2.558605 3.224945 1.577466 3.829575 3.327654 4.224264 3.672780 3.602899 3.200751 3.689294 0.974491 0.000000 2.709268 3.197359 3.363161 1.509200 4.025769 5.508251 4.248419 5.092068 2.532060 3.026162 4.527766 3.078131 3.541647 3.115898 0.000000 1.740231 2.289937 2.395129 2.169610 3.720461 5.409388 3.545475 4.378482 3.140698 3.566348 3.916552 3.482805 3.149124 2.513909 0.983992 0.000000 5.173905 5.730826 5.642751 4.762696 1.977177 0.965498 6.618045 7.510784 4.662209 3.834708 6.216263 4.951312 2.918913 3.444537 5.257040 5.180383 0.000000 5.901751 6.373767 6.369126 5.544079 2.546429 1.539481 7.115828 7.971337 5.337025 4.490782 6.616111 5.508427 3.461160 4.095525 6.133094 6.030832 0.965623 0.000000 5.460796 5.916585 6.205143 3.097907 3.146881 3.413803 6.585748 7.534355 2.572110 1.563589 6.203007 3.088575 3.474572 4.061871 4.194200 4.625312 2.832002 3.389370 0.000000 6.345280 6.835925 7.061911 3.785922 4.028516 3.814925 7.522455 8.470324 3.210502 2.252471 7.144927 3.792541 4.422398 4.991083 4.876704 5.404985 3.355231 3.819377 0.962014 0.000000 5.286650 5.798179 5.953271 3.581321 2.546265 2.470105 6.566196 7.513271 3.233394 2.263930 6.168905 3.671300 3.110513 3.717421 4.460319 4.716481 1.867807 2.456863 0.973441 1.572787 0.000000 3.992140 3.489397 4.788636 4.337735 3.439276 5.944020 2.786628 3.411043 4.249494 4.440640 1.862897 3.498350 2.657958 3.097722 4.906824 4.513316 5.168888 5.386211 5.149037 6.059828 5.081746 0.000000 4.781421 4.268883 5.507448 5.227151 3.875170 6.249178 3.474534 3.941393 5.055888 5.147983 2.512241 4.279469 3.247018 3.771636 5.839637 5.429905 5.443842 5.495666 5.673506 6.551598 5.530176 0.963241 0.000000 3.492204 3.214878 4.281570 3.914729 2.454734 4.972031 3.024659 3.796508 3.883939 3.911816 2.269967 3.321426 1.702892 2.252014 4.440186 4.027937 4.225746 4.494109 4.458161 5.394442 4.273105 0.989983 1.577603 0.000000 4.928221 4.634661 5.887529 3.069085 4.349835 6.481537 4.156478 4.863611 2.530358 3.024982 3.588980 1.507612 3.685172 4.187893 4.235613 4.406705 5.662634 6.037827 4.174962 4.892147 4.633146 2.722243 3.364710 2.960764 0.000000 5.566590 5.169732 6.513033 3.695296 5.296397 7.439837 4.466663 5.041463 3.179809 3.797514 3.943192 2.198557 4.594545 5.033220 4.799664 5.005733 6.620142 6.980511 5.008250 5.654488 5.535960 3.294751 3.861865 3.730774 0.961840 0.000000 4.555596 4.155733 5.487913 3.477763 3.989451 6.318234 3.520503 4.202794 3.117921 3.503034 2.810536 2.155917 3.246611 3.758759 4.439695 4.393597 5.488088 5.802704 4.506751 5.318043 4.774534 1.765026 2.406419 2.162685 0.982279 1.584201 0.000000 3.253240 3.673175 3.768724 2.175945 4.981509 6.378815 4.662959 5.408706 3.148940 3.757307 5.073353 3.695227 4.479351 3.998849 0.962190 1.580599 6.176282 7.067395 4.979706 5.576835 5.319328 5.655036 6.607482 5.279628 4.816615 5.240621 5.093785 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6325,-1.9195,1.0254;-2.3984,-1.4714,.5848;-1.9208,-2.8013,1.2839;.405,.8999,1.7858;1.1136,-1.4038,-.9795;3.4112,-2.5384,-.7488;-3.3732,-.4142,-.3025;-4.3151,-.4484,-.4927;.9005,1.617,1.2497;1.7531,1.2466,.8579;-2.9213,-.0273,-1.0761;.3081,2.0196,.5193;.2548,-.9892,-.8117;-.2492,-1.5558,-.1997;-.2749,-.1776,2.5947;-.8376,-.8433,2.1382;3.053,-1.7427,-1.1619;3.3915,-1.7421,-2.0662;3.0921,.7085,.2561;3.9666,1.0206,.5077;3.1866,-.1366,-.2178;-1.481,.5532,-2.1051;-1.5028,.548,-3.0681;-.7759,-.0788,-1.816;-.5303,2.6045,-.5889;-1.061,3.4021,-.5044;-.9697,1.9902,-1.2169;-.6524,.0009,3.4616; 0.7850943 0.5135159 0.4971007 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= 522 RedAO= T EigKep= 8.70D-05 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 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= 576 570 576 576 576 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.669872473717 -688.687767929593 -0.017895455876 -688.687838893140 -0.000070963546 -688.687878075578 -0.000039182438 -688.687888976277 -0.000010900699 -688.687889070023 -0.000000093746 -688.687889121278 -0.000000051255 -688.687889121967 -0.000000000689 -688.687889122113 -0.000000000146 -688.687889122 9 6.863835528361e+02 -2.822918025958e+03 8.446183115798e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414903608 LenY= 1414571256 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. PT1827.400S Tue Aug 1 13:35:19 2023 -19.29982 -19.29903 -19.26853 -19.26227 -19.26104 -19.26077 -19.26066 -19.24701 -19.24663 -1.20581 -1.18630 -1.15862 -1.15553 -1.15477 -1.14278 -1.14227 -1.13384 -1.12634 -0.71230 -0.71211 -0.70301 -0.69010 -0.68602 -0.68230 -0.67525 -0.67008 -0.66231 -0.65668 -0.58258 -0.56776 -0.55715 -0.54756 -0.53155 -0.52173 -0.51685 -0.51090 -0.49972 -0.48853 -0.46608 -0.46357 -0.46268 -0.45874 -0.45819 -0.44568 -0.44133 -0.13301 -0.11042 -0.08766 -0.08310 -0.06764 -0.05901 -0.05441 -0.03907 -0.03227 -0.01219 -0.00614 -0.00170 0.00185 0.01158 0.01851 0.02314 0.02564 0.03485 0.03846 0.04364 0.05200 0.05652 0.05842 0.06805 0.07418 0.08151 0.08572 0.09744 0.10066 0.10307 0.10885 0.11498 0.12034 0.12685 0.12921 0.13796 0.14246 0.14766 0.15230 0.15870 0.16681 0.17350 0.17898 0.18607 0.18725 0.19283 0.21323 0.22199 0.24029 0.24499 0.25680 0.27768 0.30245 0.31586 0.33207 0.33720 0.34902 0.35950 0.37164 0.37340 0.38140 0.38384 0.39836 0.40332 0.41119 0.42137 0.42290 0.43144 0.43924 0.44234 0.45808 0.46092 0.47470 0.48199 0.48736 0.49754 0.50433 0.51242 0.53344 0.54219 0.55628 0.56548 0.57178 0.58445 0.59145 0.61407 0.62624 0.62839 0.64337 0.64803 0.65936 0.66525 0.67240 0.67892 0.69612 0.69864 0.70780 0.71177 0.72132 0.72951 0.73612 0.74834 0.75388 0.76145 0.76356 0.77269 0.77718 0.78546 0.79463 0.80803 0.81436 0.82466 0.82648 0.84043 0.84319 0.85921 0.87406 0.88583 0.89059 0.89588 0.90710 0.90952 0.91840 0.92476 0.93804 0.94780 0.95641 0.96112 0.96330 0.97796 0.98269 0.98621 0.98858 0.99208 1.00086 1.00461 1.01976 1.02586 1.03306 1.03947 1.05026 1.05659 1.06051 1.06561 1.07226 1.08350 1.08709 1.10838 1.11856 1.12773 1.14344 1.14733 1.15641 1.16511 1.16964 1.18242 1.19702 1.21250 1.22363 1.23543 1.24776 1.25297 1.27134 1.28777 1.29049 1.29869 1.32258 1.32347 1.33890 1.35416 1.35762 1.37351 1.38444 1.39275 1.40012 1.40630 1.41370 1.42357 1.44181 1.47190 1.47786 1.48512 1.49747 1.50461 1.52784 1.54837 1.56182 1.57086 1.59599 1.60491 1.61807 1.63113 1.64228 1.66508 1.68096 1.74023 1.75973 1.78715 1.81222 1.82763 1.83371 1.88630 1.92843 2.03104 2.03935 2.06540 2.08531 2.09893 2.14187 2.15338 2.19107 2.21598 2.56429 2.58637 2.60138 2.60785 2.61631 2.62212 2.64266 2.65711 2.66289 2.69073 2.71482 2.72479 2.75514 2.77577 2.79050 2.80726 2.84579 2.86240 2.86772 2.92709 2.98245 2.98720 3.00470 3.01435 3.04071 3.05347 3.07049 3.08090 3.09085 3.12195 3.12408 3.13628 3.15319 3.16802 3.17330 3.17570 3.19295 3.20000 3.21117 3.22550 3.23772 3.24487 3.24592 3.25605 3.26620 3.27401 3.28013 3.28515 3.30112 3.30776 3.31995 3.32734 3.33851 3.34969 3.36472 3.37856 3.38494 3.39769 3.40922 3.42023 3.43814 3.45648 3.48010 3.53651 3.54814 3.65932 3.67135 3.68466 3.69274 3.70863 3.72429 3.74250 3.76443 3.81973 3.83864 3.85719 3.85842 3.86730 3.87846 3.91398 3.91729 3.91980 3.93451 3.97939 3.98433 3.99254 4.01267 4.03168 4.04325 4.05829 4.06928 4.08684 4.10919 4.19138 4.21574 4.23564 4.24451 4.25140 4.26022 4.27182 4.27902 4.34379 4.41313 4.49923 4.50907 4.51731 4.52007 4.53086 4.53821 4.58084 4.58547 4.60121 4.66591 4.69840 4.71703 4.72328 4.72456 4.74018 4.78231 4.80036 4.81612 4.90584 4.93137 4.95613 4.96044 4.97110 4.99579 5.02439 5.04057 5.05552 5.06583 5.06726 5.07127 5.08156 5.09336 5.10343 5.10692 5.11014 5.12244 5.12673 5.12920 5.14665 5.15915 5.17086 5.17401 5.19087 5.19795 5.20438 5.22190 5.23998 5.25206 5.26835 5.29805 5.30882 5.31157 5.31750 5.32418 5.32601 5.33896 5.34950 5.36129 5.36178 5.37816 5.38429 5.39757 5.41530 5.42127 5.43173 5.44108 5.44992 5.46116 5.46816 5.47159 5.48941 5.49763 5.51614 5.55610 5.56381 5.57981 5.59330 5.60909 5.63391 5.64261 5.65225 5.67134 5.69367 5.70037 5.71009 5.71411 5.74960 5.76023 5.76332 6.58363 6.62053 6.81289 6.81921 6.82850 6.83159 6.86441 6.87101 6.87407 6.88669 6.89721 6.90352 6.90562 6.91557 6.94521 6.96271 6.98567 7.00606 7.02423 14.20571 14.21095 14.22547 14.22792 14.23546 14.23586 14.23996 14.24578 14.24736 14.25774 14.26107 14.26198 14.27234 14.27907 14.28314 14.28721 14.30088 14.32496 14.32583 14.34392 14.35275 14.35847 14.36980 14.38268 14.39210 14.39930 14.45637 14.50648 14.55019 14.55549 14.55981 14.56614 14.56863 14.57421 14.61060 14.72490 14.75875 14.90808 14.91009 14.91831 14.92715 14.93510 14.94703 14.95650 14.96590 49.81757 49.84132 49.88349 49.89149 49.89806 49.91778 49.92404 49.93597 49.95905 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.713218 0.446882 0.276542 0.548744 0.371415 0.264293 -0.625139 0.261694 -0.688356 0.512733 0.366982 0.555302 -0.686030 0.335978 -0.685085 0.442662 -0.533349 0.263005 -0.635886 0.248016 0.403753 -0.712471 0.273871 0.441552 -0.657397 0.251995 0.419384 0.252129 1.00000 1.6481 -2.5266 -1.5198 3.3778 -8.1834 -33.4040 -34.4778 -8.2339 -4.1396 0.6298 17.1717 -8.0489 -9.1227 -8.2339 -4.1396 0.6298 54.3722 -13.4226 -5.9906 3.4914 -43.3467 -33.6339 -12.0932 -6.4053 0.1271 33.4978 -644.9823 -505.3354 -406.6720 -41.7838 -7.7050 -101.7673 -32.4758 -48.6674 6.9477 -200.6180 -270.4747 -230.5749 51.8618 -46.2196 -34.6007 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF119 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6878891 RMSD=6.559e-09 Dipole=0.1626308,-1.3180215,0.0496053 Quadrupole=3.1950756,1.5388673,-4.7339429,-10.2945574,4.8026804,-4.7990703 PG=C01 [X(H19O9)] 0 -2.5385184529 -0.4763817694 0.939491905 0 -2.888339197 -0.0353355917 0.1241742504 0 -3.2674465177 -0.9569603512 1.3458502786 0 0.4589654443 1.380966568 1.4334460426 0 0.4056433138 -2.0180094791 0.0550947457 0 1.7525448389 -3.6794152512 1.4852343048 0 -3.0336634965 0.7653019995 -1.3566652083 0 -3.8171576716 1.0009077738 -1.861951471 0 1.3312833577 1.5230743067 0.9176763908 0 1.9407580948 0.7255074085 1.017455302 0 -2.3205396401 0.5481404546 -1.9863356891 0 1.1574799744 1.7282078219 -0.0694157896 0 -0.1475166094 -1.2866716977 -0.2559333653 0 -0.9656515694 -1.2694266942 0.2732071941 0 -0.79745646 1.1450325322 2.2355832437 0 -1.5255007487 0.608258364 1.8482018091 0 1.9169043783 -3.0984717101 0.7317913579 0 2.3649774973 -3.6443486235 0.0732505148 0 2.9173323298 -0.4858296103 1.1716543883 0 3.7707575717 -0.4446110364 1.6137375683 0 2.6615350016 -1.4198936097 1.0732662981 0 -0.6262598334 -0.0009931206 -2.5324605044 0 -0.4767604868 -0.4443137316 -3.3744516518 0 -0.3926892985 -0.637350707 -1.8109615473 0 0.932383428 1.9960186358 -1.5358751271 0 0.8630488153 2.8739650906 -1.9225765149 0 0.3650430854 1.3749082649 -2.0430427467 0 -1.1829478697 1.8318708748 2.7882672918