Gaussian 16 GINC-BELVIS9 LAMSABHI Optimization basicity/ CONF149 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:-4.394,-1.1501,-.7676;-5.1419,-.5982,-.5299;-4.7449,-2.0308,-.9149;1.5114,.5502,1.4611;3.1462,-.612,-.2878;-.7926,-1.7793,.6094;-.5205,.3816,-2.2074;.1825,1.006,-1.9711;1.1327,1.4878,1.3467;1.3548,1.7725,.403;-.9802,.7551,-2.9617;.0777,1.4748,1.4775;3.4068,-.1115,-1.0752;3.5533,-.7446,-1.7813;2.0439,-.9058,1.3709;2.5143,-1.202,2.156;-.0865,-2.3032,1.0483;-.0859,-3.1759,.6507;1.7108,1.8523,-1.1447;2.0884,2.6833,-1.4483;2.4119,1.1478,-1.2473;-1.8357,-.5817,-.0949;-1.4196,-.2559,-.9306;-2.7653,-.816,-.3062;-1.311,1.3999,1.5305;-1.716,1.3367,2.3992;-1.6442,.6512,.9621;1.2572,-1.5216,1.2423; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228824/Gau-13226.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228824/" 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/ CONF149 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 4 4 5 6 6 7 7 7 9 9 10 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 24 9 15 13 17 22 8 11 23 10 12 19 25 14 21 16 28 18 28 20 21 23 24 27 26 27 0.9594 0.9594 1.7255 1.0176 1.5529 0.9687 0.9828 1.7373 0.9695 0.9591 1.6867 1.0104 1.0632 1.5901 1.3917 0.9595 1.6141 0.962 1.0073 0.959 1.5666 0.962 0.9992 0.9888 0.9816 1.6353 0.9606 0.9973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 8 8 11 4 4 10 5 5 14 4 4 16 6 6 18 10 10 20 6 6 6 23 23 24 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 24 24 11 23 23 10 12 12 14 21 21 16 28 28 18 28 28 20 21 21 23 24 27 24 27 27 26 27 27 106.3181 123.9287 124.3382 106.7654 116.4545 119.1455 106.4282 110.1303 109.6604 107.356 108.8974 122.0303 114.1404 108.2308 107.3283 107.4823 113.9316 120.3194 116.0052 102.8064 107.5266 108.4879 119.4202 100.7992 107.1713 104.3988 115.4678 117.3023 110.613 108.9726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 9 17 9 9 13 7 1 22 15 9 17 9 9 13 7 1 22 15 4 6 10 12 21 23 24 27 28 4 6 10 12 21 23 24 27 28 15 22 19 25 19 22 22 25 17 15 22 19 25 19 22 22 25 17 1 4 1 6 3 4 11 5 7 1 4 1 6 3 4 11 5 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.8939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 168.5142 173.8524 176.3538 172.9467 171.3948 176.2495 167.0987 175.4407 171.4006 180.1443 192.0735 184.165 167.6944 179.1128 178.6285 177.1166 186.469 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2 2 2 3 3 3 8 8 8 11 11 11 10 10 12 12 4 4 12 12 4 4 10 10 5 5 14 14 4 4 16 16 18 18 18 28 28 28 6 6 23 23 24 24 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 15 15 15 15 19 19 19 19 25 25 25 25 19 19 19 19 17 17 17 17 22 22 22 22 22 22 25 25 25 25 25 25 6 23 27 6 23 27 6 24 27 6 24 27 16 28 16 28 20 21 20 21 26 27 26 27 10 20 10 20 6 18 6 18 23 24 27 23 24 27 12 26 12 26 12 26 131.9326 -104.7979 9.5058 -20.2103 103.0592 -142.6371 -76.977 150.9033 27.5461 153.3825 21.2627 -102.0945 138.6699 -100.3154 -105.4608 15.5539 -135.6177 -18.8411 109.0403 -134.1831 78.295 -47.2578 -166.6643 67.7829 22.1556 143.3471 145.5075 -93.301 27.4207 157.1012 149.7041 -80.6154 -78.7964 46.2028 173.5585 56.4305 -178.5703 -51.2146 53.1257 -75.5569 -57.7459 173.5715 -175.2719 56.0455 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 603.6824228108 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= 2.02D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 42 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00048 0.00120 0.00129 0.00212 0.00239 0.00256 0.00295 0.00395 0.00452 0.00625 0.00906 0.00931 0.01007 0.01081 0.01175 0.01384 0.01844 0.02213 0.02488 0.02645 0.02752 0.03045 0.03086 0.03298 0.03505 0.04046 0.04093 0.05032 0.05264 0.05737 0.05862 0.06098 0.07009 0.07269 0.07437 0.07760 0.08084 0.08857 0.09174 0.09624 0.09693 0.09965 0.10204 0.10696 0.11535 0.11643 0.12171 0.13038 0.13692 0.14225 0.14705 0.15871 0.16275 0.16651 0.20823 0.28204 0.35620 0.43519 0.45554 0.45867 0.47653 0.48094 0.49621 0.50085 0.50728 0.51512 0.53791 0.55141 0.55198 0.55396 0.55584 0.55614 0.55635 0.55709 0.56965 0.86418 3.29042 -1.02449788e-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 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 1.81993 1.81983 3.33550 1.91515 2.99494 1.83820 1.85948 3.32984 1.83796 1.81720 3.28447 1.90470 1.99018 3.05742 2.68654 1.81696 3.16098 1.82277 1.89479 1.81733 3.04871 1.82280 1.87700 1.86093 1.85289 3.17045 1.81810 1.87920 1.85733 2.20578 2.22008 1.87646 2.16540 2.23088 1.88013 1.92502 1.93331 1.89691 2.01990 2.33113 2.03481 1.87469 1.87713 1.88275 2.07859 2.17777 2.04612 1.77716 1.88058 1.89021 2.07448 1.75256 1.87991 1.82462 2.02335 2.16044 1.98011 1.92297 3.05590 2.93406 3.07093 3.07291 2.93706 2.91165 3.15780 2.86756 3.01151 3.00870 3.15288 3.35023 3.21522 2.85612 3.11334 3.11525 3.04073 3.24661 2.85735 -1.25565 0.77663 -0.27019 1.90000 -2.35091 -1.16690 2.80033 0.63166 2.14814 -0.16782 -2.33648 2.49252 -1.66576 -1.72853 0.39638 -2.36848 -0.33392 1.87038 -2.37824 1.52918 -0.87762 -2.70761 1.16877 0.38036 2.49352 -3.11410 -1.00094 0.32744 2.83449 2.50909 -1.26705 -1.53242 0.65561 2.87322 1.08108 -3.01408 -0.79647 0.89225 -1.60000 -1.03294 2.75800 -3.09832 0.69262 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00004 -0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00003 0.00001 0.00000 0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 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 0.00001 -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 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00002 0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00003 0.00003 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00003 -0.00005 -0.00006 -0.00003 -0.00005 -0.00006 0.00002 0.00004 0.00002 0.00004 0.00006 0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00003 0.00001 0.00003 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00003 -0.00002 -0.00004 0.00002 -0.00000 0.00003 -0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00001 -0.00002 0.00002 -0.00002 -0.00000 -0.00000 0.00017 0.00001 -0.00003 -0.00002 -0.00001 0.00011 -0.00001 0.00000 0.00013 -0.00001 -0.00001 0.00007 0.00008 -0.00000 0.00012 0.00001 -0.00001 0.00000 0.00010 0.00001 -0.00000 -0.00001 -0.00001 0.00015 0.00001 -0.00001 0.00008 -0.00006 -0.00002 0.00004 0.00001 -0.00001 -0.00000 -0.00000 0.00005 0.00009 -0.00011 0.00008 0.00008 -0.00004 0.00000 0.00001 0.00007 -0.00005 -0.00005 0.00019 -0.00003 0.00010 -0.00008 -0.00010 0.00001 0.00004 0.00005 0.00007 -0.00006 -0.00005 -0.00001 -0.00001 -0.00001 0.00007 0.00003 -0.00005 0.00005 0.00000 -0.00010 0.00006 -0.00005 0.00016 -0.00005 0.00003 0.00002 0.00004 -0.00002 -0.00010 -0.00032 -0.00023 -0.00013 -0.00066 -0.00057 -0.00046 0.00029 0.00031 0.00021 -0.00010 -0.00009 -0.00019 -0.00014 -0.00013 -0.00007 -0.00006 0.00014 0.00019 0.00016 0.00021 -0.00018 -0.00010 -0.00012 -0.00004 -0.00024 -0.00018 0.00001 0.00007 -0.00006 -0.00005 0.00005 0.00006 0.00003 0.00006 -0.00000 0.00003 0.00006 0.00000 0.00010 0.00013 0.00001 0.00004 -0.00006 -0.00003 -0.00000 -0.00000 0.00017 0.00001 -0.00005 -0.00001 -0.00000 0.00010 -0.00001 0.00000 0.00012 -0.00001 -0.00002 0.00006 0.00008 -0.00000 0.00012 0.00001 -0.00001 0.00000 0.00010 0.00001 -0.00000 -0.00000 -0.00001 0.00017 0.00001 -0.00001 0.00008 -0.00004 -0.00004 0.00004 0.00001 -0.00001 -0.00000 -0.00000 0.00006 0.00009 -0.00012 0.00009 0.00007 -0.00004 0.00000 0.00001 0.00006 -0.00005 -0.00005 0.00019 -0.00003 0.00010 -0.00009 -0.00010 0.00000 0.00002 0.00008 0.00007 -0.00005 -0.00004 -0.00001 -0.00001 -0.00003 0.00007 0.00006 -0.00002 0.00004 -0.00000 -0.00010 0.00006 -0.00006 0.00016 -0.00006 0.00002 0.00001 0.00004 -0.00003 -0.00012 -0.00035 -0.00029 -0.00019 -0.00069 -0.00062 -0.00052 0.00031 0.00035 0.00023 -0.00006 -0.00002 -0.00014 -0.00014 -0.00013 -0.00007 -0.00006 0.00014 0.00020 0.00016 0.00022 -0.00015 -0.00009 -0.00009 -0.00004 -0.00022 -0.00017 0.00003 0.00009 -0.00008 -0.00008 0.00003 0.00002 0.00004 0.00005 0.00003 0.00003 0.00004 0.00002 0.00011 0.00010 0.00002 0.00001 -0.00004 -0.00005 1.81993 1.81983 3.33568 1.91516 2.99489 1.83819 1.85948 3.32994 1.83795 1.81720 3.28459 1.90469 1.99017 3.05747 2.68662 1.81695 3.16110 1.82277 1.89478 1.81733 3.04880 1.82280 1.87700 1.86092 1.85288 3.17062 1.81811 1.87919 1.85740 2.20574 2.22004 1.87650 2.16541 2.23087 1.88012 1.92502 1.93336 1.89700 2.01977 2.33122 2.03488 1.87465 1.87713 1.88276 2.07865 2.17772 2.04607 1.77735 1.88055 1.89031 2.07439 1.75246 1.87991 1.82464 2.02343 2.16051 1.98006 1.92293 3.05589 2.93404 3.07091 3.07298 2.93712 2.91163 3.15784 2.86756 3.01140 3.00876 3.15282 3.35039 3.21516 2.85614 3.11335 3.11530 3.04070 3.24649 2.85699 -1.25594 0.77644 -0.27087 1.89937 -2.35143 -1.16659 2.80067 0.63189 2.14809 -0.16784 -2.33662 2.49238 -1.66589 -1.72860 0.39632 -2.36835 -0.33372 1.87054 -2.37803 1.52904 -0.87772 -2.70770 1.16873 0.38013 2.49335 -3.11407 -1.00085 0.32737 2.83440 2.50912 -1.26703 -1.53238 0.65566 2.87325 1.08111 -3.01403 -0.79645 0.89236 -1.59990 -1.03292 2.75802 -3.09837 0.69257 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000008 0.000911 0.000229 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.007714e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 4 4 5 6 6 7 7 7 9 9 10 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 24 9 15 13 17 22 8 11 23 10 12 19 25 14 21 16 28 18 28 20 21 23 24 27 26 27 0.9631 0.963 1.7651 1.0135 1.5849 0.9727 0.984 1.7621 0.9726 0.9616 1.7381 1.0079 1.0532 1.6179 1.4217 0.9615 1.6727 0.9646 1.0027 0.9617 1.6133 0.9646 0.9933 0.9848 0.9805 1.6777 0.9621 0.9944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 8 8 11 4 4 10 5 5 14 4 4 16 6 6 18 10 10 20 6 6 6 23 23 24 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 24 24 11 23 23 10 12 12 14 21 21 16 28 28 18 28 28 20 21 21 23 24 27 24 27 27 26 27 27 106.417 126.3818 127.2011 107.5132 124.0681 127.82 107.7234 110.2955 110.7703 108.685 115.7316 133.564 116.5859 107.4117 107.5514 107.8735 119.0943 124.7767 117.2342 101.8235 107.7494 108.3011 118.8589 100.4143 107.7106 104.5431 115.9293 123.7839 113.4522 110.1782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 9 17 9 9 13 7 1 22 15 9 17 9 9 13 7 1 22 4 6 10 12 21 23 24 27 28 4 6 10 12 21 23 24 27 15 22 19 25 19 22 22 25 17 15 22 19 25 19 22 22 25 1 4 1 6 3 4 11 5 7 1 4 1 6 3 4 11 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 175.0903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.109 175.9515 176.065 168.2812 166.8254 180.9284 164.2993 172.5465 172.3857 180.6467 191.954 184.2188 163.6436 178.3813 178.4909 174.221 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2 2 2 3 3 3 8 8 8 11 11 11 10 10 12 12 4 4 12 12 4 4 10 10 5 5 14 14 4 4 16 16 18 18 18 28 28 28 6 6 23 23 24 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 15 15 15 15 19 19 19 19 25 25 25 25 19 19 19 19 17 17 17 17 22 22 22 22 22 22 25 25 25 25 25 6 23 27 6 23 27 6 24 27 6 24 27 16 28 16 28 20 21 20 21 26 27 26 27 10 20 10 20 6 18 6 18 23 24 27 23 24 27 12 26 12 26 12 163.714 -71.9437 44.4974 -15.4805 108.8618 -134.6971 -66.8584 160.4468 36.1916 123.0796 -9.6152 -133.8704 142.8108 -95.4409 -99.0375 22.7108 -135.7041 -19.1324 107.165 -136.2634 87.6157 -50.2841 -155.1346 66.9656 21.7929 142.868 -178.4245 -57.3494 18.7611 162.4042 143.7602 -72.5967 -87.8014 37.5635 164.6233 61.9412 -172.6939 -45.6341 51.1222 -91.6731 -59.1828 158.0219 -177.5208 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0241910267 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:-4.394,-1.1501,-.7676;-5.1419,-.5982,-.5299;-4.7449,-2.0308,-.9149;1.5114,.5502,1.4611;3.1462,-.612,-.2878;-.7927,-1.7793,.6094;-.5205,.3816,-2.2074;.1825,1.006,-1.9711;1.1328,1.4878,1.3467;1.3548,1.7724,.403;-.9802,.7551,-2.9617;.0777,1.4748,1.4775;3.4068,-.1115,-1.0752;3.5533,-.7446,-1.7813;2.0439,-.9058,1.3709;2.5143,-1.202,2.156;-.0865,-2.3032,1.0483;-.0859,-3.1759,.6507;1.7108,1.8523,-1.1447;2.0884,2.6833,-1.4483;2.4119,1.1478,-1.2473;-1.8357,-.5817,-.0949;-1.4196,-.2559,-.9306;-2.7653,-.816,-.3062;-1.311,1.3999,1.5305;-1.716,1.3367,2.3992;-1.6442,.6512,.9621;1.2572,-1.5216,1.2423; 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0.9379588 0.4473694 0.4175355 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= 319 319 319 319 319 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= 2.39D-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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 9.77468159e-01 -1.23767478e-02 -4.81635711e-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 0.003431125 0.000812614 0.000409814 -0.003335604 0.002546699 0.000588900 -0.001518517 -0.003808464 -0.001045146 -0.000542411 0.001303405 -0.000289448 -0.001157644 -0.002401432 0.003570605 -0.002296096 0.000493729 -0.000995652 -0.000226447 -0.002020291 0.002299109 0.003477799 0.002950665 0.000284000 0.000713203 0.000482394 -0.000325199 -0.000469513 0.000041591 0.001153486 -0.001490440 0.000976788 -0.003600506 0.002020542 0.000142492 -0.000100287 -0.000580364 0.001905870 0.000330681 0.001717783 -0.002305780 -0.002539923 0.001999659 0.001238609 -0.002080331 0.001742109 -0.001371937 0.002098545 0.000761822 0.001042900 0.000869231 -0.000514324 -0.003536886 -0.000845630 -0.002082555 -0.001102001 -0.000321380 0.000642316 0.002466899 -0.001420959 0.000730297 0.000709193 -0.000692314 0.000775746 -0.000241280 0.000568661 -0.000629543 -0.000447300 -0.000668078 -0.000560524 -0.000243699 -0.000414106 -0.000266484 0.000614376 -0.000019656 -0.002045220 0.000697280 0.002267317 -0.001023469 -0.000720940 0.000249225 0.000726757 -0.000225495 0.000669039 0.003808464 0.001599555 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.659314118713 -688.659314926369 -0.000000807656 -688.659314931126 -0.000000004757 -688.659314934583 -0.000000003457 -688.659314935161 -0.000000000578 -688.659314935168 -0.000000000007 -688.659314935 6 6.864485528001e+02 -2.811490373052e+03 8.387366457207e+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) PT29144.800S Tue Aug 1 12:57:44 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 -0.615116 0.301786 0.306947 0.426814 0.354159 0.399003 -0.647018 0.360971 -0.560705 0.402624 0.303101 0.506129 -0.620410 0.305399 -0.777594 0.313876 -0.681168 0.304587 -0.740219 0.328994 0.435228 -0.886928 0.433220 0.519769 -0.670799 0.306678 0.414977 0.475696 1.00000 -19.31631 -19.28297 -19.28007 -19.27179 -19.26548 -19.26038 -19.25251 -19.25061 -19.24996 -1.22305 -1.17201 -1.16888 -1.16231 -1.15499 -1.14689 -1.14244 -1.13814 -1.12748 -0.72772 -0.72136 -0.69828 -0.69319 -0.69099 -0.67669 -0.67518 -0.67174 -0.66724 -0.66489 -0.59103 -0.57088 -0.56559 -0.55082 -0.53028 -0.52474 -0.51859 -0.51704 -0.50165 -0.48229 -0.48100 -0.47041 -0.45852 -0.45581 -0.45518 -0.44898 -0.44234 -0.12806 -0.10204 -0.09273 -0.08204 -0.07155 -0.06071 -0.05846 -0.02150 -0.01591 -0.01365 -0.00913 -0.00621 -0.00016 0.00636 0.01255 0.01468 0.01630 0.02890 0.03395 0.04469 0.05647 0.06422 0.07111 0.07414 0.07902 0.08473 0.08855 0.09251 0.09502 0.10812 0.11277 0.11487 0.11890 0.12667 0.13220 0.14012 0.14633 0.14996 0.15424 0.15588 0.16084 0.17381 0.17662 0.18109 0.18307 0.18718 0.19704 0.23028 0.23831 0.24534 0.27212 0.27775 0.32296 0.32905 0.36533 0.37594 0.37685 0.38349 0.39399 0.39553 0.40143 0.41183 0.42103 0.43089 0.44954 0.45427 0.46226 0.46819 0.47623 0.49345 0.50408 0.51236 0.53819 0.56844 0.76392 0.79506 0.79848 0.80652 0.82733 0.84554 0.84773 0.86206 0.86633 0.87377 0.88745 0.88890 0.89398 0.89821 0.91197 0.91970 0.92543 0.94085 0.94369 0.95239 0.96057 0.96601 0.97241 0.99429 0.99901 1.02273 1.04602 1.06967 1.09846 1.11323 1.12664 1.13247 1.14616 1.15977 1.16799 1.17645 1.17843 1.20132 1.21744 1.22736 1.24343 1.25065 1.26977 1.28844 1.29371 1.31062 1.32930 1.33416 1.34327 1.36601 1.36902 1.37031 1.38690 1.40302 1.40970 1.42470 1.44495 1.46824 1.47692 1.48970 1.49880 1.51442 1.52883 1.55260 1.56127 1.61798 1.63457 1.63810 1.68484 1.71395 1.74125 1.74716 1.77866 1.85204 1.87493 1.89017 1.89958 1.90448 1.91441 1.92038 1.95451 1.99996 2.08554 2.09693 2.13063 2.13804 2.17785 2.19278 2.21150 2.22371 2.23270 2.24585 2.27549 2.29654 2.33801 2.34045 2.34878 2.37376 2.43517 2.43956 2.45569 2.51031 2.53800 2.54847 2.58325 2.60163 2.61008 2.64841 2.66521 2.67904 2.69628 2.70589 2.93984 2.94155 2.95629 2.96460 2.96653 2.98126 2.98876 3.00570 3.00612 3.01548 3.02086 3.02767 3.03064 3.03707 3.04827 3.09377 3.12857 3.14393 3.15674 3.16389 3.17857 3.18851 3.19980 3.20220 3.21850 3.23202 3.47510 3.55929 3.56432 3.56796 3.58592 3.61052 3.61920 3.62357 3.63142 3.69708 3.70229 3.73563 3.76296 3.76527 3.77362 3.78269 3.78428 3.80052 3.83488 4.80327 4.81212 4.82340 4.83445 4.84446 4.85997 4.89033 4.94467 4.95296 5.18821 5.22160 5.23208 5.25184 5.25669 5.33064 5.33931 5.37979 5.49106 5.51471 5.52603 5.52940 5.54516 5.55325 5.56442 5.56862 5.60259 5.71274 49.72046 49.73124 49.74412 49.75426 49.76550 49.77920 49.78406 49.79628 49.84143 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 -0.625235 0.305055 0.306882 0.442996 0.368055 0.400898 -0.701423 0.384774 -0.573074 0.417143 0.323551 0.508131 -0.684873 0.336417 -0.769080 0.319288 -0.700924 0.309650 -0.728291 0.329185 0.431430 -0.860098 0.428564 0.519924 -0.678835 0.320035 0.398376 0.471481 1.00000 5.26326292e-01 3.40926802e-02 -5.43851559e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3378 0.0867 -1.3823 1.9256 0.7558 -33.7302 -41.2901 -0.2389 1.9114 0.1326 25.5106 -8.9753 -16.5353 -0.2389 1.9114 0.1326 166.1765 -14.7396 -0.3105 -34.1907 -13.3215 -48.0649 6.4243 15.2263 -19.3187 -0.5636 -528.2813 -493.7133 -418.5206 -44.7191 -23.2772 -13.2516 11.2582 84.5069 12.1568 -305.9562 -280.6301 -152.3998 -43.6820 -44.5674 26.6920 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6593149 7.489E-9 6.067E-6 18.1654286,-8.8150592,-9.3503695,4.8925539,0.0567478,-2.8734227 C01 [X(H19O9)] -0.4236383 -0.5127862 -0.3626805 -0.000020643 -0.000010440 -0.000002749 0.000008124 0.000011774 0.000002392 0.000008369 -0.000003304 0.000000220 -0.000001952 -0.000004916 -0.000004142 -0.000000877 0.000006490 -0.000001953 -0.000003989 -0.000002361 0.000006740 0.000005742 0.000004718 -0.000004520 0.000002707 -0.000001442 0.000003512 0.000005869 0.000000664 0.000002477 -0.000004373 0.000008212 -0.000000824 -0.000005081 -0.000003231 -0.000004068 0.000002524 -0.000006116 -0.000003594 0.000005950 -0.000014135 -0.000006928 0.000001965 0.000003238 -0.000000721 0.000004784 0.000007960 0.000010352 0.000004695 -0.000004524 0.000002669 0.000000326 0.000008529 0.000000526 0.000003510 -0.000005281 -0.000000537 -0.000002659 -0.000005644 0.000003935 0.000002578 0.000004356 0.000000209 0.000002724 0.000000733 -0.000002385 0.000006154 0.000004747 -0.000012772 -0.000006665 0.000000020 0.000001917 0.000001257 0.000002128 0.000006057 0.000006641 0.000015551 0.000000705 -0.000009106 -0.000003537 0.000004099 -0.000005805 -0.000007593 0.000001181 -0.000012769 -0.000006595 -0.000001797 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:-4.5488,-1.2551,-.5368;-5.286,-.6446,-.643;-4.9189,-2.1421,-.598;1.5547,.5418,1.4212;3.1669,-.6649,-.188;-.7999,-1.7806,.4806;-.6294,.589,-2.1909;.1707,1.1149,-2.02;1.1641,1.4671,1.2857;1.3643,1.749,.3389;-.8563,.7005,-3.1187;.1256,1.4544,1.46;3.4191,-.1506,-.9742;4.0463,-.6648,-1.4905;2.1061,-.9438,1.3939;2.5368,-1.2592,2.1973;-.058,-2.2994,.8663;-.1274,-3.2012,.5396;1.74,1.8571,-1.231;2.099,2.6965,-1.5422;2.454,1.1719,-1.3171;-1.9261,-.5627,-.1138;-1.5655,-.1904,-.9511;-2.8578,-.82,-.2786;-1.2898,1.3772,1.5689;-1.7684,1.4705,2.3983;-1.6897,.6491,1.0222;1.3283,-1.5493,1.2101; Gaussian 16 GINC-BELVIS9 LAMSABHI Optimization basicity/ CONF149 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:-4.5488,-1.2551,-.5368;-5.286,-.6446,-.643;-4.9189,-2.1421,-.598;1.5547,.5418,1.4212;3.1669,-.6649,-.188;-.7999,-1.7806,.4806;-.6294,.589,-2.1909;.1707,1.1149,-2.02;1.1641,1.4671,1.2857;1.3643,1.749,.3389;-.8563,.7005,-3.1187;.1256,1.4544,1.46;3.4191,-.1506,-.9742;4.0463,-.6648,-1.4905;2.1061,-.9438,1.3939;2.5368,-1.2592,2.1973;-.058,-2.2994,.8663;-.1274,-3.2012,.5396;1.74,1.8571,-1.231;2.099,2.6965,-1.5422;2.454,1.1719,-1.3171;-1.9261,-.5627,-.1138;-1.5655,-.1904,-.9511;-2.8578,-.82,-.2786;-1.2898,1.3772,1.5689;-1.7684,1.4705,2.3983;-1.6897,.6491,1.0222;1.3283,-1.5493,1.2101; Optimization basicity/ CONF149 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/CONF149/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 4 4 5 6 6 7 7 7 9 9 10 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 24 9 15 13 17 22 8 11 23 10 12 19 25 14 21 16 28 18 28 20 21 23 24 27 26 27 0.9631 0.963 1.7651 1.0135 1.5849 0.9727 0.984 1.7621 0.9726 0.9616 1.7381 1.0079 1.0532 1.6179 1.4217 0.9615 1.6727 0.9646 1.0027 0.9617 1.6133 0.9646 0.9933 0.9848 0.9805 1.6777 0.9621 0.9944 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 8 8 11 4 4 10 5 5 14 4 4 16 6 6 18 10 10 20 6 6 6 23 23 24 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 24 24 11 23 23 10 12 12 14 21 21 16 28 28 18 28 28 20 21 21 23 24 27 24 27 27 26 27 27 106.417 126.3818 127.2011 107.5132 124.0681 127.82 107.7234 110.2955 110.7703 108.685 115.7316 133.564 116.5859 107.4117 107.5514 107.8735 119.0943 124.7767 117.2342 101.8235 107.7494 108.3011 118.8589 100.4143 107.7106 104.5431 115.9293 123.7839 113.4522 110.1782 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 9 17 9 9 13 7 1 22 15 9 17 9 9 13 7 1 22 15 4 6 10 12 21 23 24 27 28 4 6 10 12 21 23 24 27 28 15 22 19 25 19 22 22 25 17 15 22 19 25 19 22 22 25 17 1 4 1 6 3 4 11 5 7 1 4 1 6 3 4 11 5 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.0903 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.109 175.9515 176.065 168.2812 166.8254 180.9284 164.2993 172.5465 172.3857 180.6467 191.954 184.2188 163.6436 178.3813 178.4909 174.221 186.0172 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2 2 2 3 3 3 8 8 8 11 11 11 10 10 12 12 4 4 12 12 4 4 10 10 5 5 14 14 4 4 16 16 18 18 18 28 28 28 6 6 23 23 24 24 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 15 15 15 15 19 19 19 19 25 25 25 25 19 19 19 19 17 17 17 17 22 22 22 22 22 22 25 25 25 25 25 25 6 23 27 6 23 27 6 24 27 6 24 27 16 28 16 28 20 21 20 21 26 27 26 27 10 20 10 20 6 18 6 18 23 24 27 23 24 27 12 26 12 26 12 26 163.714 -71.9437 44.4974 -15.4805 108.8618 -134.6971 -66.8584 160.4468 36.1916 123.0796 -9.6152 -133.8704 142.8108 -95.4409 -99.0375 22.7108 -135.7041 -19.1324 107.165 -136.2634 87.6157 -50.2841 -155.1346 66.9656 21.7929 142.868 -178.4245 -57.3494 18.7611 162.4042 143.7602 -72.5967 -87.8014 37.5635 164.6233 61.9412 -172.6939 -45.6341 51.1222 -91.6731 -59.1828 158.0219 -177.5208 39.6839 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00008 0.00019 0.00027 0.00060 0.00069 0.00082 0.00116 0.00178 0.00249 0.00342 0.00396 0.00451 0.00563 0.00757 0.00801 0.00961 0.01080 0.01115 0.01142 0.01243 0.01304 0.01367 0.01461 0.01527 0.01561 0.01681 0.01725 0.01735 0.01803 0.01823 0.01943 0.02066 0.02112 0.02401 0.02426 0.02710 0.02846 0.02908 0.03173 0.03340 0.03511 0.03833 0.04148 0.04562 0.05801 0.06034 0.06545 0.06639 0.07193 0.07429 0.07876 0.08664 0.10388 0.11241 0.14205 0.16484 0.24811 0.30247 0.37783 0.39354 0.40343 0.42333 0.44121 0.45667 0.46674 0.47639 0.48035 0.48346 0.53120 0.53174 0.53513 0.54031 0.54037 0.54166 0.54237 0.54319 0.86490 0.93011 Angle between quadratic step and forces= 85.66 degrees. 1 2 3 0.00092390 0.00000271 0.00000000 0.00000254 0.00000127 0.00000127 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 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 1.81993 1.81983 3.33550 1.91515 2.99494 1.83820 1.85948 3.32984 1.83796 1.81720 3.28447 1.90470 1.99018 3.05742 2.68654 1.81696 3.16098 1.82277 1.89479 1.81733 3.04871 1.82280 1.87700 1.86093 1.85289 3.17045 1.81810 1.87920 1.85733 2.20578 2.22008 1.87646 2.16540 2.23088 1.88013 1.92502 1.93331 1.89691 2.01990 2.33113 2.03481 1.87469 1.87713 1.88275 2.07859 2.17777 2.04612 1.77716 1.88058 1.89021 2.07448 1.75256 1.87991 1.82462 2.02335 2.16044 1.98011 1.92297 3.05590 2.93406 3.07093 3.07291 2.93706 2.91165 3.15780 2.86756 3.01151 3.00870 3.15288 3.35023 3.21522 2.85612 3.11334 3.11525 3.04073 3.24661 2.85735 -1.25565 0.77663 -0.27019 1.90000 -2.35091 -1.16690 2.80033 0.63166 2.14814 -0.16782 -2.33648 2.49252 -1.66576 -1.72853 0.39638 -2.36848 -0.33392 1.87038 -2.37824 1.52918 -0.87762 -2.70761 1.16877 0.38036 2.49352 -3.11410 -1.00094 0.32744 2.83449 2.50909 -1.26705 -1.53242 0.65561 2.87322 1.08108 -3.01408 -0.79647 0.89225 -1.60000 -1.03294 2.75800 -3.09832 0.69262 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00004 -0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00003 0.00001 0.00000 0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 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 0.00001 -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 -0.00001 0.00021 0.00008 -0.00042 -0.00004 0.00000 0.00009 -0.00001 0.00000 0.00024 -0.00001 -0.00009 0.00007 0.00032 -0.00002 0.00043 0.00001 0.00006 0.00001 -0.00017 0.00001 -0.00006 -0.00002 -0.00001 0.00022 0.00002 -0.00000 0.00013 -0.00041 0.00028 0.00008 0.00006 0.00017 0.00006 0.00003 0.00002 0.00015 0.00038 0.00125 0.00021 -0.00028 0.00002 -0.00001 0.00014 -0.00045 -0.00006 0.00037 0.00001 0.00063 -0.00024 -0.00046 0.00005 0.00013 -0.00004 0.00007 -0.00018 -0.00013 0.00004 0.00007 0.00011 0.00014 -0.00061 -0.00020 0.00002 -0.00001 0.00002 0.00026 0.00005 0.00010 0.00002 0.00010 -0.00010 -0.00002 0.00003 -0.00003 -0.00356 -0.00283 -0.00266 -0.00454 -0.00380 -0.00363 0.00124 0.00093 0.00088 -0.00136 -0.00167 -0.00172 -0.00002 -0.00014 0.00012 -0.00001 0.00008 0.00029 -0.00001 0.00020 -0.00067 -0.00028 -0.00053 -0.00014 -0.00162 -0.00138 0.00653 0.00678 0.00031 -0.00027 0.00040 -0.00018 0.00024 0.00073 0.00011 -0.00042 0.00007 -0.00055 0.00033 0.00064 -0.00026 0.00006 -0.00045 -0.00013 -0.00000 -0.00001 0.00021 0.00008 -0.00042 -0.00004 0.00000 0.00009 -0.00001 0.00000 0.00024 -0.00001 -0.00009 0.00007 0.00032 -0.00002 0.00043 0.00001 0.00006 0.00001 -0.00017 0.00001 -0.00006 -0.00002 -0.00001 0.00022 0.00002 -0.00000 0.00013 -0.00041 0.00028 0.00007 0.00006 0.00017 0.00006 0.00003 0.00002 0.00014 0.00037 0.00125 0.00021 -0.00028 0.00002 -0.00001 0.00014 -0.00045 -0.00006 0.00037 0.00001 0.00063 -0.00024 -0.00046 0.00005 0.00013 -0.00004 0.00007 -0.00018 -0.00013 0.00004 0.00007 0.00011 0.00014 -0.00061 -0.00020 0.00002 -0.00001 0.00002 0.00026 0.00005 0.00010 0.00002 0.00010 -0.00010 -0.00002 0.00003 -0.00003 -0.00356 -0.00283 -0.00266 -0.00454 -0.00380 -0.00363 0.00124 0.00093 0.00088 -0.00136 -0.00167 -0.00172 -0.00002 -0.00014 0.00012 -0.00001 0.00008 0.00029 -0.00001 0.00020 -0.00067 -0.00028 -0.00053 -0.00014 -0.00163 -0.00138 0.00653 0.00678 0.00031 -0.00027 0.00040 -0.00018 0.00024 0.00073 0.00011 -0.00042 0.00007 -0.00055 0.00033 0.00064 -0.00026 0.00006 -0.00045 -0.00013 1.81992 1.81983 3.33571 1.91522 2.99453 1.83816 1.85949 3.32994 1.83794 1.81720 3.28472 1.90469 1.99009 3.05748 2.68686 1.81694 3.16141 1.82277 1.89485 1.81734 3.04853 1.82281 1.87694 1.86090 1.85288 3.17066 1.81812 1.87920 1.85746 2.20537 2.22036 1.87653 2.16546 2.23105 1.88019 1.92505 1.93333 1.89705 2.02027 2.33238 2.03502 1.87440 1.87715 1.88274 2.07873 2.17731 2.04606 1.77753 1.88059 1.89084 2.07424 1.75210 1.87996 1.82476 2.02331 2.16051 1.97994 1.92284 3.05594 2.93413 3.07105 3.07305 2.93645 2.91145 3.15781 2.86756 3.01152 3.00896 3.15293 3.35033 3.21524 2.85623 3.11325 3.11523 3.04076 3.24659 2.85378 -1.25849 0.77397 -0.27472 1.89619 -2.35454 -1.16566 2.80126 0.63254 2.14679 -0.16948 -2.33820 2.49250 -1.66590 -1.72841 0.39637 -2.36841 -0.33364 1.87037 -2.37804 1.52852 -0.87790 -2.70813 1.16863 0.37873 2.49214 -3.10757 -0.99416 0.32775 2.83422 2.50949 -1.26723 -1.53219 0.65633 2.87333 1.08066 -3.01401 -0.79701 0.89258 -1.59935 -1.03319 2.75807 -3.09877 0.69248 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000008 0.005144 0.000924 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.664035e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 597.6694017311 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) -0.0235421354 0.000000 0.963065 0.000000 0.963015 1.542444 0.000000 6.656892 7.243073 7.292974 0.000000 7.746111 8.465157 8.229918 2.577719 0.000000 3.919863 4.762121 4.273261 3.438282 4.174592 0.000000 4.636641 5.059773 5.328781 4.221360 4.471753 3.575038 0.000000 5.485475 5.896357 6.207582 3.753116 3.937237 3.947006 0.972605 0.000000 6.585537 7.055689 7.319715 1.013452 3.275365 3.879808 4.009366 3.469715 0.000000 6.689989 7.135767 7.449638 1.632456 3.058407 4.142646 3.423562 2.718733 1.007921 0.000000 4.911767 5.249816 5.562289 5.142838 5.161429 4.371952 0.961618 1.559989 4.906013 4.240973 0.000000 5.760039 6.173555 6.528166 1.696071 4.056683 3.504384 3.827285 3.496813 1.053158 1.696441 4.743099 0.000000 8.055910 8.725312 8.580767 3.113359 0.972735 4.751048 4.291590 3.639692 3.578897 3.091068 4.858221 4.398630 0.000000 8.667982 9.370720 9.129883 4.017705 1.571606 5.349355 4.891360 4.297513 4.534217 4.045554 5.343337 5.344940 0.961493 0.000000 6.936283 7.673410 7.399666 1.584857 1.924942 3.158980 4.762767 4.431638 2.590647 2.985717 5.643035 3.110990 2.821497 3.487404 0.000000 7.594723 8.345043 8.011281 2.193278 2.537689 3.788412 5.718172 5.387117 3.185576 3.725278 6.604084 3.704208 3.473603 4.028900 0.964568 0.000000 4.819311 5.687478 5.079117 3.313704 3.766072 0.983996 4.244496 4.476657 3.981930 4.323226 5.051422 3.804847 4.482699 5.007175 2.607574 3.096191 0.000000 4.949202 5.877574 5.037375 4.197175 4.220784 1.572884 4.698296 5.026923 4.900792 5.173979 5.398028 4.752444 4.916839 5.289117 3.288499 3.690096 0.961689 0.000000 7.051007 7.481205 7.793287 2.966253 3.079672 4.755322 2.853714 1.906868 2.611070 1.617914 3.412029 3.163865 2.629806 3.427290 3.856085 4.701043 4.990758 5.675290 0.000000 7.798710 8.155352 8.576434 3.704210 3.778038 5.704367 3.508132 2.539360 3.222225 2.230791 3.899165 3.801392 3.189243 3.885009 4.676871 5.461129 5.950863 6.638877 0.964583 0.000000 7.452362 7.978749 8.115354 2.950234 2.270914 4.747219 3.257405 2.389728 2.919798 2.064649 3.798166 3.634986 1.672721 2.437056 3.456410 4.274145 4.809038 5.406948 0.993267 1.581503 0.000000 2.745328 3.402264 3.418480 3.961254 5.094600 1.762078 2.705985 3.293117 3.953238 4.046658 3.430729 3.279426 5.429623 6.129901 4.321712 5.073793 2.732453 3.259490 4.532534 5.372576 4.862268 0.000000 3.194578 3.760744 3.896046 3.987370 4.816977 2.272539 1.738069 2.420899 3.898918 3.742878 2.448528 3.373195 4.984749 5.657594 4.421243 5.280460 3.165903 3.654502 3.898322 4.702400 4.259787 0.984761 0.000000 1.765072 2.461623 2.469476 4.920687 6.027388 2.394597 3.256954 3.993476 4.884011 4.980642 3.792630 4.134708 6.350631 7.011377 5.239556 5.951814 3.367193 3.714157 5.404937 6.207448 5.767194 0.980505 1.587013 0.000000 4.688704 4.994931 5.500126 2.968267 5.207578 3.375786 3.897940 3.883603 2.471859 2.948775 4.756045 1.421656 5.565482 6.481033 4.117010 4.689123 3.940543 4.834491 4.153286 4.785818 4.731469 2.645637 2.980603 3.270998 0.000000 4.875900 5.108449 5.652857 3.586100 5.967087 3.896870 4.809937 4.838190 3.136507 3.759286 5.644685 2.113735 6.396192 7.313916 4.674379 5.101609 4.414154 5.288951 5.062643 5.655765 5.632181 3.235643 3.744138 3.687692 0.962098 0.000000 3.772392 4.168893 4.565507 3.270535 5.174714 2.643572 3.384104 3.596275 2.980408 3.317134 4.224293 2.033541 5.542944 6.398577 4.133231 4.783855 3.373433 4.183135 4.277749 5.012249 4.787000 1.677729 2.148086 2.283589 0.994432 1.604546 0.000000 6.138242 6.928254 6.530598 2.113805 2.473309 2.261598 4.469004 4.344169 3.021761 3.411562 5.345362 3.245136 3.331461 3.932316 1.002680 1.587157 1.613306 2.301628 4.210920 5.118220 3.880536 3.649264 3.858918 4.502373 3.942989 4.485604 3.738487 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:4.7022,-.1573,-.522;5.2951,-.7555,-.0551;5.2518,.3562,-1.1234;-1.6646,.8599,1.1344;-2.9678,.7663,-1.0876;1.1373,1.454,-.7678;.5009,-2.055,-1.0182;-.394,-2.1822,-.6592;-1.4765,.0732,1.745;-1.721,-.7678,1.2461;.7096,-2.8252,-1.5549;-.4607,.0608,2.0226;-3.3139,-.1124,-1.3206;-3.8128,-.0398,-2.1394;-1.8899,1.9378,-.0054;-2.2533,2.7877,.27;.5173,2.1892,-.9758;.779,2.5658,-1.8211;-2.0934,-1.9093,.1617;-2.6179,-2.6575,.4709;-2.6457,-1.4003,-.4882;1.9879,.0361,-.1588;1.5663,-.7664,-.5436;2.9547,-.0353,-.3059;.9378,-.0065,2.2691;1.3766,.454,2.991;1.4884,.0474,1.4428;-.9999,2.1135,-.4324; 0.9379588 0.4473694 0.4175355 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= 2.39D-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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.659314935201 -688.659314935 1 6.864485523519e+02 -2.811490398976e+03 8.387366720937e+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. 8555 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818864. 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= 3.59D+01 9.70D-01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.06D+00 1.44D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.04D-02 1.11D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.79D-05 6.95D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.59D-08 3.52D-05. 50 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 3.45D-11 6.09D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.32D-14 2.37D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 474 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.896 0.159 73.984 1.421 -0.742 71.207 90.638 0.330 87.167 0.823 -1.225 85.177 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7040.100S Tue Aug 1 13:12:25 2023 -19.31631 -19.28297 -19.28007 -19.27179 -19.26548 -19.26038 -19.25251 -19.25061 -19.24996 -1.22305 -1.17201 -1.16888 -1.16231 -1.15499 -1.14689 -1.14244 -1.13814 -1.12748 -0.72772 -0.72136 -0.69828 -0.69319 -0.69099 -0.67669 -0.67518 -0.67174 -0.66724 -0.66489 -0.59103 -0.57088 -0.56559 -0.55082 -0.53028 -0.52474 -0.51859 -0.51704 -0.50165 -0.48229 -0.48100 -0.47041 -0.45852 -0.45581 -0.45518 -0.44898 -0.44234 -0.12806 -0.10204 -0.09273 -0.08204 -0.07155 -0.06071 -0.05846 -0.02150 -0.01591 -0.01365 -0.00913 -0.00621 -0.00016 0.00636 0.01255 0.01468 0.01630 0.02890 0.03395 0.04469 0.05647 0.06422 0.07111 0.07414 0.07902 0.08473 0.08855 0.09251 0.09502 0.10812 0.11277 0.11487 0.11890 0.12667 0.13220 0.14012 0.14633 0.14996 0.15424 0.15588 0.16084 0.17381 0.17662 0.18109 0.18307 0.18718 0.19704 0.23028 0.23831 0.24534 0.27212 0.27775 0.32296 0.32905 0.36533 0.37594 0.37685 0.38349 0.39399 0.39553 0.40143 0.41183 0.42103 0.43089 0.44954 0.45427 0.46226 0.46819 0.47623 0.49345 0.50408 0.51236 0.53819 0.56844 0.76392 0.79506 0.79848 0.80652 0.82733 0.84554 0.84773 0.86206 0.86633 0.87377 0.88745 0.88890 0.89398 0.89821 0.91197 0.91970 0.92543 0.94085 0.94369 0.95239 0.96057 0.96601 0.97241 0.99429 0.99901 1.02273 1.04602 1.06967 1.09846 1.11323 1.12664 1.13247 1.14616 1.15977 1.16799 1.17645 1.17843 1.20132 1.21744 1.22736 1.24343 1.25065 1.26977 1.28844 1.29371 1.31062 1.32930 1.33416 1.34327 1.36601 1.36902 1.37031 1.38690 1.40302 1.40970 1.42470 1.44495 1.46824 1.47692 1.48970 1.49880 1.51442 1.52883 1.55260 1.56127 1.61798 1.63457 1.63810 1.68484 1.71395 1.74125 1.74716 1.77866 1.85204 1.87493 1.89017 1.89958 1.90448 1.91441 1.92038 1.95451 1.99996 2.08554 2.09693 2.13063 2.13804 2.17785 2.19279 2.21150 2.22371 2.23270 2.24585 2.27549 2.29654 2.33801 2.34045 2.34878 2.37376 2.43517 2.43956 2.45569 2.51031 2.53800 2.54847 2.58325 2.60163 2.61008 2.64841 2.66521 2.67904 2.69628 2.70589 2.93984 2.94155 2.95629 2.96460 2.96653 2.98126 2.98876 3.00570 3.00612 3.01548 3.02086 3.02767 3.03064 3.03707 3.04827 3.09377 3.12858 3.14393 3.15674 3.16389 3.17857 3.18851 3.19980 3.20220 3.21850 3.23202 3.47510 3.55929 3.56432 3.56796 3.58592 3.61052 3.61920 3.62357 3.63142 3.69708 3.70229 3.73563 3.76296 3.76527 3.77362 3.78269 3.78428 3.80052 3.83488 4.80327 4.81212 4.82340 4.83445 4.84446 4.85997 4.89033 4.94467 4.95296 5.18821 5.22160 5.23208 5.25184 5.25669 5.33064 5.33931 5.37979 5.49106 5.51471 5.52603 5.52940 5.54516 5.55325 5.56442 5.56862 5.60259 5.71274 49.72046 49.73124 49.74412 49.75426 49.76550 49.77920 49.78406 49.79628 49.84143 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 -0.625235 0.305055 0.306883 0.442996 0.368055 0.400898 -0.701423 0.384774 -0.573074 0.417143 0.323551 0.508131 -0.684872 0.336417 -0.769080 0.319288 -0.700924 0.309650 -0.728291 0.329185 0.431430 -0.860098 0.428564 0.519924 -0.678835 0.320035 0.398376 0.471481 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 -0.013297 0.006902 0.795195 0.019600 0.021688 0.009624 0.032324 0.088389 0.039575 1.00000 5.26326471e-01 3.40930162e-02 -5.43851600e-01 8.28959418e+01 1.58727267e-01 7.39838765e+01 1.42127177e+00 -7.42293078e-01 7.12072000e+01 -3.0173 0.0001 0.0009 0.0011 0.9035 2.8316 27.6171 29.7300 44.0544 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 27.6164 29.7298 44.0543 47.5394 52.2916 58.4914 70.2932 76.0833 82.3156 87.2501 100.0095 124.7353 138.6972 161.0585 179.4554 185.0679 190.3621 211.8304 215.2035 247.5236 264.6862 282.2513 291.9083 302.4883 308.1386 317.3575 357.7793 389.4479 407.4236 408.9321 447.7600 485.1082 515.5805 520.0856 556.6942 576.0620 623.7013 649.1035 685.5868 782.1832 796.5080 817.8541 898.2165 916.8613 932.3261 961.3137 1004.2316 1098.1521 1383.0782 1627.8563 1636.3035 1637.6082 1647.2902 1653.9905 1656.9769 1671.7572 1690.4102 1737.4119 1787.1948 2285.3441 2880.5557 3047.0276 3129.2456 3238.0956 3304.9561 3407.1578 3484.9312 3541.5988 3660.4115 3662.9004 3816.0160 3844.6669 3846.4418 3878.6000 3883.9342 3890.5834 3894.8193 3912.3139 3.8618 4.5251 5.2122 5.1307 4.9525 2.4650 1.6774 5.7148 2.7250 2.2430 2.2058 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-0.000009104 -0.000003538 0.000004099 -0.000005810 -0.000007610 0.000001170 -0.000012763 -0.000006594 -0.000001793 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:-4.5488,-1.2551,-.5368;-5.286,-.6446,-.643;-4.9189,-2.1421,-.598;1.5547,.5418,1.4212;3.1669,-.6649,-.188;-.7999,-1.7806,.4806;-.6294,.589,-2.1909;.1707,1.1149,-2.02;1.1641,1.4671,1.2857;1.3643,1.749,.3389;-.8563,.7005,-3.1187;.1256,1.4544,1.46;3.4191,-.1506,-.9742;4.0463,-.6648,-1.4905;2.1061,-.9438,1.3939;2.5368,-1.2592,2.1973;-.058,-2.2994,.8663;-.1274,-3.2012,.5396;1.74,1.8571,-1.231;2.099,2.6965,-1.5422;2.454,1.1719,-1.3171;-1.9261,-.5627,-.1138;-1.5655,-.1904,-.9511;-2.8578,-.82,-.2786;-1.2898,1.3772,1.5689;-1.7684,1.4705,2.3983;-1.6897,.6491,1.0222;1.3283,-1.5493,1.2101; 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:-4.5488,-1.2551,-.5368;-5.286,-.6446,-.643;-4.9189,-2.1421,-.598;1.5547,.5418,1.4212;3.1669,-.6649,-.188;-.7999,-1.7806,.4806;-.6294,.589,-2.1909;.1707,1.1149,-2.02;1.1641,1.4671,1.2857;1.3643,1.749,.3389;-.8563,.7005,-3.1187;.1256,1.4544,1.46;3.4191,-.1506,-.9742;4.0463,-.6648,-1.4905;2.1061,-.9438,1.3939;2.5368,-1.2592,2.1973;-.058,-2.2994,.8663;-.1274,-3.2012,.5396;1.74,1.8571,-1.231;2.099,2.6965,-1.5422;2.454,1.1719,-1.3171;-1.9261,-.5627,-.1138;-1.5655,-.1904,-.9511;-2.8578,-.82,-.2786;-1.2898,1.3772,1.5689;-1.7684,1.4705,2.3983;-1.6897,.6491,1.0222;1.3283,-1.5493,1.2101; 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/ CONF149 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 45 597.6694017311 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) -0.0235421354 0.000000 0.963065 0.000000 0.963015 1.542444 0.000000 6.656892 7.243073 7.292974 0.000000 7.746111 8.465157 8.229918 2.577719 0.000000 3.919863 4.762121 4.273261 3.438282 4.174592 0.000000 4.636641 5.059773 5.328781 4.221360 4.471753 3.575038 0.000000 5.485475 5.896357 6.207582 3.753116 3.937237 3.947006 0.972605 0.000000 6.585537 7.055689 7.319715 1.013452 3.275365 3.879808 4.009366 3.469715 0.000000 6.689989 7.135767 7.449638 1.632456 3.058407 4.142646 3.423562 2.718733 1.007921 0.000000 4.911767 5.249816 5.562289 5.142838 5.161429 4.371952 0.961618 1.559989 4.906013 4.240973 0.000000 5.760039 6.173555 6.528166 1.696071 4.056683 3.504384 3.827285 3.496813 1.053158 1.696441 4.743099 0.000000 8.055910 8.725312 8.580767 3.113359 0.972735 4.751048 4.291590 3.639692 3.578897 3.091068 4.858221 4.398630 0.000000 8.667982 9.370720 9.129883 4.017705 1.571606 5.349355 4.891360 4.297513 4.534217 4.045554 5.343337 5.344940 0.961493 0.000000 6.936283 7.673410 7.399666 1.584857 1.924942 3.158980 4.762767 4.431638 2.590647 2.985717 5.643035 3.110990 2.821497 3.487404 0.000000 7.594723 8.345043 8.011281 2.193278 2.537689 3.788412 5.718172 5.387117 3.185576 3.725278 6.604084 3.704208 3.473603 4.028900 0.964568 0.000000 4.819311 5.687478 5.079117 3.313704 3.766072 0.983996 4.244496 4.476657 3.981930 4.323226 5.051422 3.804847 4.482699 5.007175 2.607574 3.096191 0.000000 4.949202 5.877574 5.037375 4.197175 4.220784 1.572884 4.698296 5.026923 4.900792 5.173979 5.398028 4.752444 4.916839 5.289117 3.288499 3.690096 0.961689 0.000000 7.051007 7.481205 7.793287 2.966253 3.079672 4.755322 2.853714 1.906868 2.611070 1.617914 3.412029 3.163865 2.629806 3.427290 3.856085 4.701043 4.990758 5.675290 0.000000 7.798710 8.155352 8.576434 3.704210 3.778038 5.704367 3.508132 2.539360 3.222225 2.230791 3.899165 3.801392 3.189243 3.885009 4.676871 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3.940543 4.834491 4.153286 4.785818 4.731469 2.645637 2.980603 3.270998 0.000000 4.875900 5.108449 5.652857 3.586100 5.967087 3.896870 4.809937 4.838190 3.136507 3.759286 5.644685 2.113735 6.396192 7.313916 4.674379 5.101609 4.414154 5.288951 5.062643 5.655765 5.632181 3.235643 3.744138 3.687692 0.962098 0.000000 3.772392 4.168893 4.565507 3.270535 5.174714 2.643572 3.384104 3.596275 2.980408 3.317134 4.224293 2.033541 5.542944 6.398577 4.133231 4.783855 3.373433 4.183135 4.277749 5.012249 4.787000 1.677729 2.148086 2.283589 0.994432 1.604546 0.000000 6.138242 6.928254 6.530598 2.113805 2.473309 2.261598 4.469004 4.344169 3.021761 3.411562 5.345362 3.245136 3.331461 3.932316 1.002680 1.587157 1.613306 2.301628 4.210920 5.118220 3.880536 3.649264 3.858918 4.502373 3.942989 4.485604 3.738487 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:4.7022,-.1573,-.522;5.2951,-.7555,-.0551;5.2518,.3562,-1.1234;-1.6646,.8599,1.1344;-2.9678,.7663,-1.0876;1.1373,1.454,-.7678;.5009,-2.055,-1.0182;-.394,-2.1822,-.6592;-1.4765,.0732,1.745;-1.721,-.7678,1.2461;.7096,-2.8252,-1.5549;-.4607,.0608,2.0226;-3.3139,-.1124,-1.3206;-3.8128,-.0398,-2.1394;-1.8899,1.9378,-.0054;-2.2533,2.7877,.27;.5173,2.1892,-.9758;.779,2.5658,-1.8211;-2.0934,-1.9093,.1617;-2.6179,-2.6575,.4709;-2.6457,-1.4003,-.4882;1.9879,.0361,-.1588;1.5663,-.7664,-.5436;2.9547,-.0353,-.3059;.9378,-.0065,2.2691;1.3766,.454,2.991;1.4884,.0474,1.4428;-.9999,2.1135,-.4324; 0.9379588 0.4473694 0.4175355 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= 2.39D-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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.659314935188 -688.659314935 1 6.864485530703e+02 -2.811490398387e+03 8.387366707861e+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. PT86.100S Tue Aug 1 13:12:37 2023 -19.31631 -19.28297 -19.28007 -19.27179 -19.26548 -19.26038 -19.25251 -19.25061 -19.24996 -1.22305 -1.17201 -1.16888 -1.16231 -1.15499 -1.14689 -1.14244 -1.13814 -1.12748 -0.72772 -0.72136 -0.69828 -0.69319 -0.69099 -0.67669 -0.67518 -0.67174 -0.66724 -0.66489 -0.59103 -0.57088 -0.56559 -0.55082 -0.53028 -0.52474 -0.51859 -0.51704 -0.50165 -0.48229 -0.48100 -0.47041 -0.45852 -0.45581 -0.45518 -0.44898 -0.44234 -0.12806 -0.10204 -0.09273 -0.08204 -0.07155 -0.06071 -0.05846 -0.02150 -0.01591 -0.01365 -0.00913 -0.00621 -0.00016 0.00636 0.01255 0.01468 0.01630 0.02890 0.03395 0.04469 0.05647 0.06422 0.07111 0.07414 0.07902 0.08473 0.08855 0.09251 0.09502 0.10812 0.11277 0.11487 0.11890 0.12667 0.13220 0.14012 0.14633 0.14996 0.15424 0.15588 0.16084 0.17381 0.17662 0.18109 0.18307 0.18718 0.19704 0.23028 0.23831 0.24534 0.27212 0.27775 0.32296 0.32905 0.36533 0.37594 0.37685 0.38349 0.39399 0.39553 0.40143 0.41183 0.42103 0.43089 0.44954 0.45427 0.46226 0.46819 0.47623 0.49345 0.50408 0.51236 0.53819 0.56844 0.76392 0.79506 0.79848 0.80652 0.82733 0.84554 0.84773 0.86206 0.86633 0.87377 0.88745 0.88890 0.89398 0.89821 0.91197 0.91970 0.92543 0.94085 0.94369 0.95239 0.96057 0.96601 0.97241 0.99429 0.99901 1.02273 1.04602 1.06967 1.09846 1.11323 1.12664 1.13247 1.14616 1.15977 1.16799 1.17645 1.17843 1.20132 1.21744 1.22736 1.24343 1.25065 1.26977 1.28844 1.29371 1.31062 1.32930 1.33416 1.34327 1.36601 1.36902 1.37031 1.38690 1.40302 1.40970 1.42470 1.44495 1.46824 1.47692 1.48970 1.49880 1.51442 1.52883 1.55260 1.56127 1.61798 1.63457 1.63810 1.68484 1.71395 1.74125 1.74716 1.77866 1.85204 1.87493 1.89017 1.89958 1.90448 1.91441 1.92038 1.95451 1.99996 2.08554 2.09693 2.13063 2.13804 2.17785 2.19278 2.21150 2.22371 2.23270 2.24585 2.27549 2.29654 2.33801 2.34045 2.34878 2.37376 2.43517 2.43956 2.45569 2.51031 2.53800 2.54847 2.58325 2.60163 2.61008 2.64841 2.66521 2.67904 2.69628 2.70589 2.93984 2.94155 2.95629 2.96460 2.96653 2.98126 2.98876 3.00570 3.00612 3.01548 3.02086 3.02767 3.03064 3.03707 3.04827 3.09377 3.12857 3.14393 3.15674 3.16389 3.17857 3.18851 3.19980 3.20220 3.21850 3.23202 3.47510 3.55929 3.56432 3.56796 3.58592 3.61052 3.61920 3.62357 3.63142 3.69708 3.70229 3.73563 3.76296 3.76527 3.77362 3.78269 3.78428 3.80052 3.83488 4.80327 4.81212 4.82340 4.83445 4.84446 4.85997 4.89033 4.94467 4.95296 5.18821 5.22160 5.23208 5.25184 5.25669 5.33064 5.33931 5.37979 5.49106 5.51471 5.52603 5.52940 5.54516 5.55325 5.56442 5.56862 5.60259 5.71274 49.72046 49.73124 49.74412 49.75426 49.76550 49.77920 49.78406 49.79628 49.84143 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 -0.625235 0.305055 0.306882 0.442996 0.368055 0.400898 -0.701423 0.384774 -0.573074 0.417143 0.323551 0.508131 -0.684873 0.336417 -0.769080 0.319288 -0.700924 0.309650 -0.728291 0.329185 0.431430 -0.860098 0.428564 0.519924 -0.678835 0.320035 0.398376 0.471481 1.00000 1.3378 0.0867 -1.3823 1.9256 0.7558 -33.7302 -41.2901 -0.2389 1.9114 0.1326 25.5106 -8.9753 -16.5353 -0.2389 1.9114 0.1326 166.1765 -14.7396 -0.3105 -34.1907 -13.3215 -48.0649 6.4243 15.2263 -19.3187 -0.5636 -528.2815 -493.7133 -418.5205 -44.7191 -23.2772 -13.2516 11.2582 84.5070 12.1568 -305.9562 -280.6301 -152.3999 -43.6820 -44.5674 26.6920 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS9 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF149 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6593149 RMSD=1.474e-09 Dipole=-0.4236384,-0.5127865,-0.3626804 Quadrupole=18.1654265,-8.8150583,-9.3503682,4.8925536,0.0567474,-2.8734225 PG=C01 [X(H19O9)] 0 -4.5487682824 -1.2551475546 -0.5367620341 0 -5.2859573408 -0.644599012 -0.6429569815 0 -4.9189289835 -2.142066054 -0.5980392383 0 1.5546598867 0.5417587802 1.4211697899 0 3.1669377904 -0.664857624 -0.1879520785 0 -0.7998597274 -1.7805806875 0.4805522642 0 -0.6294300487 0.5890044671 -2.1909482597 0 0.1706652207 1.1149301727 -2.020038775 0 1.1641444074 1.4670857345 1.2856994694 0 1.3642873664 1.7489984351 0.3389292921 0 -0.8563165094 0.7005235687 -3.1187392157 0 0.1255820798 1.4543861062 1.4599671667 0 3.4190578643 -0.1505692861 -0.974181717 0 4.0463341368 -0.664785686 -1.4904904374 0 2.106126387 -0.9438090108 1.3939033691 0 2.5367575069 -1.2592309914 2.1973063332 0 -0.0580126825 -2.2993675156 0.8662618709 0 -0.1273715893 -3.2012264678 0.539633358 0 1.7400051827 1.8570881136 -1.2310387788 0 2.0990148433 2.6965481667 -1.5422283304 0 2.453954439 1.1719232299 -1.3170856567 0 -1.9260971644 -0.5626823219 -0.1137801035 0 -1.5654784862 -0.1904309328 -0.951119201 0 -2.8577718613 -0.8199787159 -0.2786169996 0 -1.2897870885 1.3771625938 1.5689285323 0 -1.7683970912 1.4705418209 2.3982933895 0 -1.6896764419 0.6490899713 1.0222165734 0 1.3283074623 -1.549265077 1.2100897743 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:-4.5488,-1.2551,-.5368;-5.286,-.6446,-.643;-4.9189,-2.1421,-.598;1.5547,.5418,1.4212;3.1669,-.6649,-.188;-.7999,-1.7806,.4806;-.6294,.589,-2.1909;.1707,1.1149,-2.02;1.1641,1.4671,1.2857;1.3643,1.749,.3389;-.8563,.7005,-3.1187;.1256,1.4544,1.46;3.4191,-.1506,-.9742;4.0463,-.6648,-1.4905;2.1061,-.9438,1.3939;2.5368,-1.2592,2.1973;-.058,-2.2994,.8663;-.1274,-3.2012,.5396;1.74,1.8571,-1.231;2.099,2.6965,-1.5422;2.454,1.1719,-1.3171;-1.9261,-.5627,-.1138;-1.5655,-.1904,-.9511;-2.8578,-.82,-.2786;-1.2898,1.3772,1.5689;-1.7684,1.4705,2.3983;-1.6897,.6491,1.0222;1.3283,-1.5493,1.2101; 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/ CONF149 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 45 597.6694017311 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) -0.0235421354 0.000000 0.963065 0.000000 0.963015 1.542444 0.000000 6.656892 7.243073 7.292974 0.000000 7.746111 8.465157 8.229918 2.577719 0.000000 3.919863 4.762121 4.273261 3.438282 4.174592 0.000000 4.636641 5.059773 5.328781 4.221360 4.471753 3.575038 0.000000 5.485475 5.896357 6.207582 3.753116 3.937237 3.947006 0.972605 0.000000 6.585537 7.055689 7.319715 1.013452 3.275365 3.879808 4.009366 3.469715 0.000000 6.689989 7.135767 7.449638 1.632456 3.058407 4.142646 3.423562 2.718733 1.007921 0.000000 4.911767 5.249816 5.562289 5.142838 5.161429 4.371952 0.961618 1.559989 4.906013 4.240973 0.000000 5.760039 6.173555 6.528166 1.696071 4.056683 3.504384 3.827285 3.496813 1.053158 1.696441 4.743099 0.000000 8.055910 8.725312 8.580767 3.113359 0.972735 4.751048 4.291590 3.639692 3.578897 3.091068 4.858221 4.398630 0.000000 8.667982 9.370720 9.129883 4.017705 1.571606 5.349355 4.891360 4.297513 4.534217 4.045554 5.343337 5.344940 0.961493 0.000000 6.936283 7.673410 7.399666 1.584857 1.924942 3.158980 4.762767 4.431638 2.590647 2.985717 5.643035 3.110990 2.821497 3.487404 0.000000 7.594723 8.345043 8.011281 2.193278 2.537689 3.788412 5.718172 5.387117 3.185576 3.725278 6.604084 3.704208 3.473603 4.028900 0.964568 0.000000 4.819311 5.687478 5.079117 3.313704 3.766072 0.983996 4.244496 4.476657 3.981930 4.323226 5.051422 3.804847 4.482699 5.007175 2.607574 3.096191 0.000000 4.949202 5.877574 5.037375 4.197175 4.220784 1.572884 4.698296 5.026923 4.900792 5.173979 5.398028 4.752444 4.916839 5.289117 3.288499 3.690096 0.961689 0.000000 7.051007 7.481205 7.793287 2.966253 3.079672 4.755322 2.853714 1.906868 2.611070 1.617914 3.412029 3.163865 2.629806 3.427290 3.856085 4.701043 4.990758 5.675290 0.000000 7.798710 8.155352 8.576434 3.704210 3.778038 5.704367 3.508132 2.539360 3.222225 2.230791 3.899165 3.801392 3.189243 3.885009 4.676871 5.461129 5.950863 6.638877 0.964583 0.000000 7.452362 7.978749 8.115354 2.950234 2.270914 4.747219 3.257405 2.389728 2.919798 2.064649 3.798166 3.634986 1.672721 2.437056 3.456410 4.274145 4.809038 5.406948 0.993267 1.581503 0.000000 2.745328 3.402264 3.418480 3.961254 5.094600 1.762078 2.705985 3.293117 3.953238 4.046658 3.430729 3.279426 5.429623 6.129901 4.321712 5.073793 2.732453 3.259490 4.532534 5.372576 4.862268 0.000000 3.194578 3.760744 3.896046 3.987370 4.816977 2.272539 1.738069 2.420899 3.898918 3.742878 2.448528 3.373195 4.984749 5.657594 4.421243 5.280460 3.165903 3.654502 3.898322 4.702400 4.259787 0.984761 0.000000 1.765072 2.461623 2.469476 4.920687 6.027388 2.394597 3.256954 3.993476 4.884011 4.980642 3.792630 4.134708 6.350631 7.011377 5.239556 5.951814 3.367193 3.714157 5.404937 6.207448 5.767194 0.980505 1.587013 0.000000 4.688704 4.994931 5.500126 2.968267 5.207578 3.375786 3.897940 3.883603 2.471859 2.948775 4.756045 1.421656 5.565482 6.481033 4.117010 4.689123 3.940543 4.834491 4.153286 4.785818 4.731469 2.645637 2.980603 3.270998 0.000000 4.875900 5.108449 5.652857 3.586100 5.967087 3.896870 4.809937 4.838190 3.136507 3.759286 5.644685 2.113735 6.396192 7.313916 4.674379 5.101609 4.414154 5.288951 5.062643 5.655765 5.632181 3.235643 3.744138 3.687692 0.962098 0.000000 3.772392 4.168893 4.565507 3.270535 5.174714 2.643572 3.384104 3.596275 2.980408 3.317134 4.224293 2.033541 5.542944 6.398577 4.133231 4.783855 3.373433 4.183135 4.277749 5.012249 4.787000 1.677729 2.148086 2.283589 0.994432 1.604546 0.000000 6.138242 6.928254 6.530598 2.113805 2.473309 2.261598 4.469004 4.344169 3.021761 3.411562 5.345362 3.245136 3.331461 3.932316 1.002680 1.587157 1.613306 2.301628 4.210920 5.118220 3.880536 3.649264 3.858918 4.502373 3.942989 4.485604 3.738487 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:4.7022,-.1573,-.522;5.2951,-.7555,-.0551;5.2518,.3562,-1.1234;-1.6646,.8599,1.1344;-2.9678,.7663,-1.0876;1.1373,1.454,-.7678;.5009,-2.055,-1.0182;-.394,-2.1822,-.6592;-1.4765,.0732,1.745;-1.721,-.7678,1.2461;.7096,-2.8252,-1.5549;-.4607,.0608,2.0226;-3.3139,-.1124,-1.3206;-3.8128,-.0398,-2.1394;-1.8899,1.9378,-.0054;-2.2533,2.7877,.27;.5173,2.1892,-.9758;.779,2.5658,-1.8211;-2.0934,-1.9093,.1617;-2.6179,-2.6575,.4709;-2.6457,-1.4003,-.4882;1.9879,.0361,-.1588;1.5663,-.7664,-.5436;2.9547,-.0353,-.3059;.9378,-.0065,2.2691;1.3766,.454,2.991;1.4884,.0474,1.4428;-.9999,2.1135,-.4324; 0.9379588 0.4473694 0.4175355 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= 2.39D-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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.659314935189 -688.659314935 1 6.864485530702e+02 -2.811490398387e+03 8.387366707861e+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. PT1707.800S Tue Aug 1 13:16:39 2023 -19.31631 -19.28297 -19.28007 -19.27179 -19.26548 -19.26038 -19.25251 -19.25061 -19.24996 -1.22305 -1.17201 -1.16888 -1.16231 -1.15499 -1.14689 -1.14244 -1.13814 -1.12748 -0.72772 -0.72136 -0.69828 -0.69319 -0.69099 -0.67669 -0.67518 -0.67174 -0.66724 -0.66489 -0.59103 -0.57088 -0.56559 -0.55082 -0.53028 -0.52474 -0.51859 -0.51704 -0.50165 -0.48229 -0.48100 -0.47041 -0.45852 -0.45581 -0.45518 -0.44898 -0.44234 -0.12806 -0.10204 -0.09273 -0.08204 -0.07155 -0.06071 -0.05846 -0.02150 -0.01591 -0.01365 -0.00913 -0.00621 -0.00016 0.00636 0.01255 0.01468 0.01630 0.02890 0.03395 0.04469 0.05647 0.06422 0.07111 0.07414 0.07902 0.08473 0.08855 0.09251 0.09502 0.10812 0.11277 0.11487 0.11890 0.12667 0.13220 0.14012 0.14633 0.14996 0.15424 0.15588 0.16084 0.17381 0.17662 0.18109 0.18307 0.18718 0.19704 0.23028 0.23831 0.24534 0.27212 0.27775 0.32296 0.32905 0.36533 0.37594 0.37685 0.38349 0.39399 0.39553 0.40143 0.41183 0.42103 0.43089 0.44954 0.45427 0.46226 0.46819 0.47623 0.49345 0.50408 0.51236 0.53819 0.56844 0.76392 0.79506 0.79848 0.80652 0.82733 0.84554 0.84773 0.86206 0.86633 0.87377 0.88745 0.88890 0.89398 0.89821 0.91197 0.91970 0.92543 0.94085 0.94369 0.95239 0.96057 0.96601 0.97241 0.99429 0.99901 1.02273 1.04602 1.06967 1.09846 1.11323 1.12664 1.13247 1.14616 1.15977 1.16799 1.17645 1.17843 1.20132 1.21744 1.22736 1.24343 1.25065 1.26977 1.28844 1.29371 1.31062 1.32930 1.33416 1.34327 1.36601 1.36902 1.37031 1.38690 1.40302 1.40970 1.42470 1.44495 1.46824 1.47692 1.48970 1.49880 1.51442 1.52883 1.55260 1.56127 1.61798 1.63457 1.63810 1.68484 1.71395 1.74125 1.74716 1.77866 1.85204 1.87493 1.89017 1.89958 1.90448 1.91441 1.92038 1.95451 1.99996 2.08554 2.09693 2.13063 2.13804 2.17785 2.19278 2.21150 2.22371 2.23270 2.24585 2.27549 2.29654 2.33801 2.34045 2.34878 2.37376 2.43517 2.43956 2.45569 2.51031 2.53800 2.54847 2.58325 2.60163 2.61008 2.64841 2.66521 2.67904 2.69628 2.70589 2.93984 2.94155 2.95629 2.96460 2.96653 2.98126 2.98876 3.00570 3.00612 3.01548 3.02086 3.02767 3.03064 3.03707 3.04827 3.09377 3.12857 3.14393 3.15674 3.16389 3.17857 3.18851 3.19980 3.20220 3.21850 3.23202 3.47510 3.55929 3.56432 3.56796 3.58592 3.61052 3.61920 3.62357 3.63142 3.69708 3.70229 3.73563 3.76296 3.76527 3.77362 3.78269 3.78428 3.80052 3.83488 4.80327 4.81212 4.82340 4.83445 4.84446 4.85997 4.89033 4.94467 4.95296 5.18821 5.22160 5.23208 5.25184 5.25669 5.33064 5.33931 5.37979 5.49106 5.51471 5.52603 5.52940 5.54516 5.55325 5.56442 5.56862 5.60259 5.71274 49.72046 49.73124 49.74412 49.75426 49.76550 49.77920 49.78406 49.79628 49.84143 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 -0.625235 0.305055 0.306882 0.442996 0.368055 0.400898 -0.701423 0.384774 -0.573074 0.417143 0.323551 0.508131 -0.684873 0.336417 -0.769080 0.319288 -0.700924 0.309650 -0.728291 0.329185 0.431430 -0.860098 0.428564 0.519924 -0.678835 0.320035 0.398376 0.471481 1.00000 1.3378 0.0867 -1.3823 1.9256 0.7558 -33.7302 -41.2901 -0.2389 1.9114 0.1326 25.5106 -8.9753 -16.5353 -0.2389 1.9114 0.1326 166.1765 -14.7396 -0.3105 -34.1907 -13.3215 -48.0649 6.4243 15.2263 -19.3187 -0.5636 -528.2815 -493.7133 -418.5205 -44.7191 -23.2772 -13.2516 11.2582 84.5070 12.1568 -305.9562 -280.6301 -152.3999 -43.6820 -44.5674 26.6920 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS9 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF149 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6593149 RMSD=1.474e-09 Dipole=-0.4236384,-0.5127865,-0.3626804 Quadrupole=18.1654265,-8.8150583,-9.3503682,4.8925536,0.0567474,-2.8734225 PG=C01 [X(H19O9)] 0 -4.5487682824 -1.2551475546 -0.5367620341 0 -5.2859573408 -0.644599012 -0.6429569815 0 -4.9189289835 -2.142066054 -0.5980392383 0 1.5546598867 0.5417587802 1.4211697899 0 3.1669377904 -0.664857624 -0.1879520785 0 -0.7998597274 -1.7805806875 0.4805522642 0 -0.6294300487 0.5890044671 -2.1909482597 0 0.1706652207 1.1149301727 -2.020038775 0 1.1641444074 1.4670857345 1.2856994694 0 1.3642873664 1.7489984351 0.3389292921 0 -0.8563165094 0.7005235687 -3.1187392157 0 0.1255820798 1.4543861062 1.4599671667 0 3.4190578643 -0.1505692861 -0.974181717 0 4.0463341368 -0.664785686 -1.4904904374 0 2.106126387 -0.9438090108 1.3939033691 0 2.5367575069 -1.2592309914 2.1973063332 0 -0.0580126825 -2.2993675156 0.8662618709 0 -0.1273715893 -3.2012264678 0.539633358 0 1.7400051827 1.8570881136 -1.2310387788 0 2.0990148433 2.6965481667 -1.5422283304 0 2.453954439 1.1719232299 -1.3170856567 0 -1.9260971644 -0.5626823219 -0.1137801035 0 -1.5654784862 -0.1904309328 -0.951119201 0 -2.8577718613 -0.8199787159 -0.2786169996 0 -1.2897870885 1.3771625938 1.5689285323 0 -1.7683970912 1.4705418209 2.3982933895 0 -1.6896764419 0.6490899713 1.0222165734 0 1.3283074623 -1.549265077 1.2100897743 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:-4.5488,-1.2551,-.5368;-5.286,-.6446,-.643;-4.9189,-2.1421,-.598;1.5547,.5418,1.4212;3.1669,-.6649,-.188;-.7999,-1.7806,.4806;-.6294,.589,-2.1909;.1707,1.1149,-2.02;1.1641,1.4671,1.2857;1.3643,1.749,.3389;-.8563,.7005,-3.1187;.1256,1.4544,1.46;3.4191,-.1506,-.9742;4.0463,-.6648,-1.4905;2.1061,-.9438,1.3939;2.5368,-1.2592,2.1973;-.058,-2.2994,.8663;-.1274,-3.2012,.5396;1.74,1.8571,-1.231;2.099,2.6965,-1.5422;2.454,1.1719,-1.3171;-1.9261,-.5627,-.1138;-1.5655,-.1904,-.9511;-2.8578,-.82,-.2786;-1.2898,1.3772,1.5689;-1.7684,1.4705,2.3983;-1.6897,.6491,1.0222;1.3283,-1.5493,1.2101; 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/ CONF149 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 45 597.6694017311 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) -0.0235421354 0.000000 0.963065 0.000000 0.963015 1.542444 0.000000 6.656892 7.243073 7.292974 0.000000 7.746111 8.465157 8.229918 2.577719 0.000000 3.919863 4.762121 4.273261 3.438282 4.174592 0.000000 4.636641 5.059773 5.328781 4.221360 4.471753 3.575038 0.000000 5.485475 5.896357 6.207582 3.753116 3.937237 3.947006 0.972605 0.000000 6.585537 7.055689 7.319715 1.013452 3.275365 3.879808 4.009366 3.469715 0.000000 6.689989 7.135767 7.449638 1.632456 3.058407 4.142646 3.423562 2.718733 1.007921 0.000000 4.911767 5.249816 5.562289 5.142838 5.161429 4.371952 0.961618 1.559989 4.906013 4.240973 0.000000 5.760039 6.173555 6.528166 1.696071 4.056683 3.504384 3.827285 3.496813 1.053158 1.696441 4.743099 0.000000 8.055910 8.725312 8.580767 3.113359 0.972735 4.751048 4.291590 3.639692 3.578897 3.091068 4.858221 4.398630 0.000000 8.667982 9.370720 9.129883 4.017705 1.571606 5.349355 4.891360 4.297513 4.534217 4.045554 5.343337 5.344940 0.961493 0.000000 6.936283 7.673410 7.399666 1.584857 1.924942 3.158980 4.762767 4.431638 2.590647 2.985717 5.643035 3.110990 2.821497 3.487404 0.000000 7.594723 8.345043 8.011281 2.193278 2.537689 3.788412 5.718172 5.387117 3.185576 3.725278 6.604084 3.704208 3.473603 4.028900 0.964568 0.000000 4.819311 5.687478 5.079117 3.313704 3.766072 0.983996 4.244496 4.476657 3.981930 4.323226 5.051422 3.804847 4.482699 5.007175 2.607574 3.096191 0.000000 4.949202 5.877574 5.037375 4.197175 4.220784 1.572884 4.698296 5.026923 4.900792 5.173979 5.398028 4.752444 4.916839 5.289117 3.288499 3.690096 0.961689 0.000000 7.051007 7.481205 7.793287 2.966253 3.079672 4.755322 2.853714 1.906868 2.611070 1.617914 3.412029 3.163865 2.629806 3.427290 3.856085 4.701043 4.990758 5.675290 0.000000 7.798710 8.155352 8.576434 3.704210 3.778038 5.704367 3.508132 2.539360 3.222225 2.230791 3.899165 3.801392 3.189243 3.885009 4.676871 5.461129 5.950863 6.638877 0.964583 0.000000 7.452362 7.978749 8.115354 2.950234 2.270914 4.747219 3.257405 2.389728 2.919798 2.064649 3.798166 3.634986 1.672721 2.437056 3.456410 4.274145 4.809038 5.406948 0.993267 1.581503 0.000000 2.745328 3.402264 3.418480 3.961254 5.094600 1.762078 2.705985 3.293117 3.953238 4.046658 3.430729 3.279426 5.429623 6.129901 4.321712 5.073793 2.732453 3.259490 4.532534 5.372576 4.862268 0.000000 3.194578 3.760744 3.896046 3.987370 4.816977 2.272539 1.738069 2.420899 3.898918 3.742878 2.448528 3.373195 4.984749 5.657594 4.421243 5.280460 3.165903 3.654502 3.898322 4.702400 4.259787 0.984761 0.000000 1.765072 2.461623 2.469476 4.920687 6.027388 2.394597 3.256954 3.993476 4.884011 4.980642 3.792630 4.134708 6.350631 7.011377 5.239556 5.951814 3.367193 3.714157 5.404937 6.207448 5.767194 0.980505 1.587013 0.000000 4.688704 4.994931 5.500126 2.968267 5.207578 3.375786 3.897940 3.883603 2.471859 2.948775 4.756045 1.421656 5.565482 6.481033 4.117010 4.689123 3.940543 4.834491 4.153286 4.785818 4.731469 2.645637 2.980603 3.270998 0.000000 4.875900 5.108449 5.652857 3.586100 5.967087 3.896870 4.809937 4.838190 3.136507 3.759286 5.644685 2.113735 6.396192 7.313916 4.674379 5.101609 4.414154 5.288951 5.062643 5.655765 5.632181 3.235643 3.744138 3.687692 0.962098 0.000000 3.772392 4.168893 4.565507 3.270535 5.174714 2.643572 3.384104 3.596275 2.980408 3.317134 4.224293 2.033541 5.542944 6.398577 4.133231 4.783855 3.373433 4.183135 4.277749 5.012249 4.787000 1.677729 2.148086 2.283589 0.994432 1.604546 0.000000 6.138242 6.928254 6.530598 2.113805 2.473309 2.261598 4.469004 4.344169 3.021761 3.411562 5.345362 3.245136 3.331461 3.932316 1.002680 1.587157 1.613306 2.301628 4.210920 5.118220 3.880536 3.649264 3.858918 4.502373 3.942989 4.485604 3.738487 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:4.7022,-.1573,-.522;5.2951,-.7555,-.0551;5.2518,.3562,-1.1234;-1.6646,.8599,1.1344;-2.9678,.7663,-1.0876;1.1373,1.454,-.7678;.5009,-2.055,-1.0182;-.394,-2.1822,-.6592;-1.4765,.0732,1.745;-1.721,-.7678,1.2461;.7096,-2.8252,-1.5549;-.4607,.0608,2.0226;-3.3139,-.1124,-1.3206;-3.8128,-.0398,-2.1394;-1.8899,1.9378,-.0054;-2.2533,2.7877,.27;.5173,2.1892,-.9758;.779,2.5658,-1.8211;-2.0934,-1.9093,.1617;-2.6179,-2.6575,.4709;-2.6457,-1.4003,-.4882;1.9879,.0361,-.1588;1.5663,-.7664,-.5436;2.9547,-.0353,-.3059;.9378,-.0065,2.2691;1.3766,.454,2.991;1.4884,.0474,1.4428;-.9999,2.1135,-.4324; 0.9379588 0.4473694 0.4175355 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= 1.49D-04 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= 565 565 565 565 565 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.667322549303 -688.676390652097 -0.009068102794 -688.685566106688 -0.009175454590 -688.685597738874 -0.000031632186 -688.685609231847 -0.000011492973 -688.685609366078 -0.000000134231 -688.685609435838 -0.000000069759 -688.685609436536 -0.000000000699 -688.685609436685 -0.000000000149 -688.685609437 9 6.863809903733e+02 -2.811489941274e+03 8.387774818687e+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. PT1961.200S Tue Aug 1 13:20:45 2023 -19.31647 -19.28284 -19.27956 -19.27229 -19.26484 -19.26039 -19.25259 -19.25093 -19.25029 -1.22229 -1.17122 -1.16786 -1.16179 -1.15356 -1.14599 -1.14168 -1.13733 -1.12694 -0.72691 -0.72048 -0.69733 -0.69219 -0.69024 -0.67567 -0.67342 -0.67123 -0.66644 -0.66435 -0.59113 -0.57113 -0.56548 -0.55108 -0.53091 -0.52504 -0.51872 -0.51735 -0.50202 -0.48254 -0.48108 -0.47169 -0.45910 -0.45641 -0.45617 -0.44996 -0.44354 -0.12926 -0.10280 -0.09411 -0.08312 -0.07288 -0.06180 -0.05979 -0.02284 -0.01706 -0.01425 -0.00991 -0.00744 -0.00073 0.00548 0.01178 0.01364 0.01544 0.02727 0.03184 0.04305 0.05357 0.06197 0.06837 0.07131 0.07713 0.08181 0.08406 0.08879 0.09160 0.10514 0.10939 0.11225 0.11402 0.12294 0.12799 0.13574 0.14363 0.14548 0.14947 0.15235 0.15583 0.16700 0.17317 0.17610 0.17954 0.18316 0.19223 0.21747 0.22877 0.23753 0.26488 0.26707 0.31039 0.31917 0.33588 0.34698 0.35409 0.36210 0.36620 0.36965 0.37471 0.38166 0.38717 0.39200 0.39760 0.40566 0.41440 0.43151 0.43449 0.44624 0.45759 0.46269 0.47270 0.47713 0.48394 0.49690 0.51049 0.51152 0.53042 0.54073 0.54489 0.55068 0.56708 0.58568 0.59117 0.60930 0.61430 0.62328 0.63080 0.64584 0.65011 0.65955 0.67648 0.68518 0.69016 0.69952 0.70937 0.71276 0.72606 0.73062 0.73320 0.74251 0.75080 0.75933 0.76943 0.76969 0.77659 0.79216 0.80256 0.80951 0.82140 0.82498 0.82615 0.83724 0.84184 0.85302 0.86096 0.86807 0.87716 0.88558 0.89271 0.90493 0.90664 0.91409 0.92874 0.93072 0.94209 0.94877 0.97337 0.97831 0.98350 0.98897 0.99457 0.99935 1.01635 1.01776 1.02424 1.02697 1.03097 1.03713 1.04169 1.05435 1.06995 1.07055 1.07401 1.08194 1.08960 1.09451 1.10395 1.12162 1.12780 1.14306 1.15595 1.16915 1.18559 1.19706 1.20238 1.21211 1.21705 1.22870 1.24295 1.24717 1.25738 1.26405 1.27935 1.30810 1.31509 1.33826 1.34980 1.35836 1.36849 1.37531 1.38130 1.39202 1.40469 1.41277 1.41876 1.42150 1.44062 1.45873 1.47144 1.48156 1.49555 1.50350 1.52229 1.54758 1.56285 1.57327 1.58386 1.59638 1.61849 1.64677 1.66331 1.69727 1.70630 1.72103 1.75388 1.79889 1.80638 1.85855 1.89964 1.92420 1.96876 2.04129 2.08017 2.09125 2.10362 2.11624 2.16049 2.17107 2.20578 2.23396 2.56374 2.57296 2.58926 2.60833 2.61514 2.63140 2.63664 2.64725 2.67000 2.68720 2.71476 2.72714 2.73620 2.76559 2.78261 2.82803 2.85128 2.85778 2.92077 2.93338 2.97381 2.98136 3.00143 3.02565 3.03595 3.04096 3.07767 3.07990 3.09653 3.11041 3.11961 3.12619 3.14522 3.15390 3.16345 3.17160 3.18815 3.19443 3.19948 3.21218 3.22477 3.22951 3.23949 3.25505 3.25772 3.27250 3.28077 3.28467 3.31022 3.32010 3.32743 3.33712 3.35098 3.36264 3.37089 3.37955 3.39577 3.40546 3.41501 3.42806 3.43779 3.45380 3.46572 3.49233 3.57247 3.64490 3.67778 3.68149 3.68865 3.72209 3.72951 3.76821 3.79592 3.83989 3.84439 3.85654 3.86643 3.87094 3.87930 3.88012 3.89042 3.94393 3.95591 3.96333 3.98048 4.00253 4.00667 4.02466 4.03812 4.05048 4.09086 4.10361 4.14115 4.17819 4.18715 4.20574 4.23765 4.25125 4.26968 4.28729 4.30573 4.31273 4.45023 4.46431 4.50301 4.50953 4.51197 4.52397 4.54178 4.55361 4.66317 4.66528 4.68002 4.71621 4.72980 4.74185 4.74507 4.75461 4.76738 4.77297 4.81122 4.85255 4.89473 4.89833 4.91960 4.95306 4.96152 4.97296 4.97627 4.99308 5.02797 5.05041 5.07244 5.07816 5.09429 5.10304 5.10658 5.11289 5.11533 5.12087 5.13583 5.13870 5.15290 5.16155 5.16901 5.19339 5.21005 5.22541 5.23955 5.25469 5.26001 5.26868 5.28741 5.31125 5.31934 5.32736 5.33073 5.33675 5.34420 5.35114 5.36101 5.38135 5.38556 5.39807 5.41189 5.42844 5.43204 5.44238 5.44982 5.45487 5.45724 5.46269 5.46369 5.48188 5.48803 5.50696 5.52118 5.53546 5.55957 5.58589 5.63059 5.63704 5.64525 5.66648 5.67519 5.68624 5.70190 5.71652 5.73152 5.75011 5.75791 5.79376 6.54469 6.65886 6.75388 6.79562 6.80324 6.83421 6.85915 6.86686 6.87312 6.88000 6.88789 6.89370 6.89697 6.90475 6.92396 6.93807 6.95937 6.98582 7.02518 14.19942 14.20565 14.20998 14.21838 14.22497 14.23128 14.23165 14.23625 14.24361 14.25201 14.25646 14.26809 14.26946 14.27847 14.28511 14.29679 14.30920 14.32633 14.33052 14.34448 14.35048 14.36511 14.36910 14.38542 14.39665 14.39966 14.42422 14.52787 14.53728 14.54160 14.55833 14.56057 14.57269 14.57524 14.58222 14.67638 14.76563 14.87243 14.88342 14.88996 14.91677 14.94605 14.95299 14.96731 14.97876 49.83533 49.85188 49.86262 49.88229 49.89663 49.91183 49.92228 49.93030 49.96308 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 -0.506005 0.249677 0.249560 0.533227 0.356528 0.423953 -0.621508 0.368365 -0.726192 0.496129 0.253117 0.583078 -0.603958 0.264818 -0.797518 0.278655 -0.667907 0.245800 -0.727636 0.283365 0.452749 -0.860912 0.438011 0.479983 -0.662505 0.252829 0.438830 0.525467 1.00000 1.2023 0.0804 -1.1892 1.6930 -0.0533 -33.7626 -41.0393 -0.1575 1.7313 0.0425 24.8985 -8.8108 -16.0876 -0.1575 1.7313 0.0425 158.8081 -13.4461 1.2028 -33.6124 -13.2366 -46.3866 6.0325 14.5277 -18.6291 -0.8206 -566.8069 -494.2608 -415.2434 -41.7625 -21.3071 -12.8679 10.2037 81.9553 11.6784 -306.6699 -281.5252 -152.8788 -42.7036 -44.4462 26.3769 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS9 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF149 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6856094 RMSD=6.417e-09 Dipole=-0.3839093,-0.4470129,-0.3105988 Quadrupole=17.6863249,-8.4957114,-9.1906135,4.861935,0.0771977,-2.7609781 PG=C01 [X(H19O9)] 0 -4.5487682824 -1.2551475546 -0.5367620341 0 -5.2859573408 -0.644599012 -0.6429569815 0 -4.9189289835 -2.142066054 -0.5980392383 0 1.5546598867 0.5417587802 1.4211697899 0 3.1669377904 -0.664857624 -0.1879520785 0 -0.7998597274 -1.7805806875 0.4805522642 0 -0.6294300487 0.5890044671 -2.1909482597 0 0.1706652207 1.1149301727 -2.020038775 0 1.1641444074 1.4670857345 1.2856994694 0 1.3642873664 1.7489984351 0.3389292921 0 -0.8563165094 0.7005235687 -3.1187392157 0 0.1255820798 1.4543861062 1.4599671667 0 3.4190578643 -0.1505692861 -0.974181717 0 4.0463341368 -0.664785686 -1.4904904374 0 2.106126387 -0.9438090108 1.3939033691 0 2.5367575069 -1.2592309914 2.1973063332 0 -0.0580126825 -2.2993675156 0.8662618709 0 -0.1273715893 -3.2012264678 0.539633358 0 1.7400051827 1.8570881136 -1.2310387788 0 2.0990148433 2.6965481667 -1.5422283304 0 2.453954439 1.1719232299 -1.3170856567 0 -1.9260971644 -0.5626823219 -0.1137801035 0 -1.5654784862 -0.1904309328 -0.951119201 0 -2.8577718613 -0.8199787159 -0.2786169996 0 -1.2897870885 1.3771625938 1.5689285323 0 -1.7683970912 1.4705418209 2.3982933895 0 -1.6896764419 0.6490899713 1.0222165734 0 1.3283074623 -1.549265077 1.2100897743