Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-BF3/ CONF33 water EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5393,1.8962,.2203;.2217,1.9861,1.1717;1.5373,1.381,.2052;-1.3315,2.0213,2.538;2.8816,.3098,-2.4929;3.6758,-.2163,-2.6308;-1.1551,.2064,-.8551;-.1192,1.2853,-.2287;2.1572,-.3455,-2.4538;-1.6422,.6172,-1.5786;-.3755,2.0688,2.6564;-.1492,1.2289,3.0725;1.8828,-1.7566,.647;1.522,-1.8307,-.2587;1.1002,-1.6275,1.1934;2.674,.7632,.1394;2.4676,-.1638,.431;2.8556,.6678,-.8339;.8133,-1.4511,-1.903;.0668,-.8894,-1.6104;.4263,-2.1383,-2.455;-2.0392,-.4487,.1189;-2.9789,.4543,.6387;-2.7183,-1.5235,-.4679;-1.2289,-.9227,1.1593; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071916/Gau-28833.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071916/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF33 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 7H2O-BF3/ CONF33 water 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 5 5 5 7 7 7 7 9 11 13 13 13 14 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 18 8 10 20 22 19 12 14 15 17 19 17 18 20 21 23 24 25 1.007 1.1233 1.0042 1.6025 1.2955 0.9645 0.9626 0.9776 1.6974 1.6215 0.9642 1.8067 1.4695 1.8253 0.9642 0.9778 0.9632 1.7104 1.8303 0.9935 0.9946 0.9789 0.9626 1.4031 1.4002 1.4013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 3 6 6 9 8 8 8 10 10 20 5 2 2 4 14 14 15 13 3 3 17 9 9 9 14 14 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 7 7 7 9 11 11 11 13 13 13 14 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 3 8 8 9 18 18 10 20 22 20 22 22 19 4 12 12 15 17 17 19 17 18 18 14 20 21 20 21 21 23 24 25 24 25 25 109.5039 105.6627 107.3129 104.5218 105.5427 95.2198 109.2137 97.6429 115.1456 106.6491 112.5388 114.4318 164.4988 104.6562 105.5076 104.0501 103.6365 94.5784 102.9851 163.6054 104.3461 104.808 103.6343 96.409 107.7029 123.7368 98.3759 121.5123 105.9313 111.1959 110.8686 107.1593 108.9334 109.26 109.3857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 1 1 1 13 5 7 1 1 1 13 5 7 2 3 8 17 18 20 2 3 8 17 18 20 11 16 7 16 16 19 11 16 7 16 16 19 13 15 4 4 7 3 13 15 4 4 7 3 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 179.1852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.5718 177.9744 178.0863 169.6897 172.334 184.2074 177.4459 184.6081 192.2398 174.5607 175.8426 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2 2 2 3 3 3 3 3 8 8 2 2 8 8 6 18 6 6 9 9 8 8 8 10 10 10 22 22 22 8 8 8 10 10 10 20 20 20 5 5 5 15 17 14 14 15 15 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 13 13 13 13 13 13 14 14 14 7 7 7 7 7 7 11 11 11 11 16 16 16 16 9 9 16 16 16 16 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 19 19 19 14 14 16 16 16 16 19 19 19 10 20 22 10 20 22 4 12 4 12 17 18 17 18 19 19 3 17 3 17 9 14 21 9 14 21 9 14 21 23 24 25 23 24 25 23 24 25 14 20 21 19 19 3 18 3 18 9 20 21 117.976 -131.0416 -10.2787 -126.6792 -15.6968 105.0661 -148.3907 -39.5531 -33.8306 75.007 67.6382 175.8279 -46.5359 61.6538 107.5599 0.0053 -175.4926 -68.8967 -69.9549 36.641 -35.3245 62.3285 -171.989 77.0998 174.7528 -59.5647 -155.8904 -58.2375 67.4451 69.3833 -169.2654 -49.9581 -56.6614 64.6899 -176.0028 -178.616 -57.2647 62.0426 -34.2334 66.7033 -169.2651 77.5952 -26.9642 75.7919 -31.0688 -28.26 -135.1206 58.8153 -50.2006 -164.7646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 337 A 326 A 508 337 800.3503564916 25 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= 326 RedAO= T EigKep= 1.74D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 29 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00156 0.00229 0.00363 0.00491 0.00691 0.00958 0.01255 0.01325 0.01556 0.01723 0.02147 0.02467 0.02748 0.02878 0.03222 0.03558 0.03708 0.04359 0.04560 0.05069 0.05607 0.05650 0.05719 0.06002 0.06283 0.06386 0.06935 0.07215 0.07266 0.07807 0.07964 0.08106 0.08186 0.08516 0.08917 0.09146 0.09263 0.09498 0.09921 0.10242 0.11032 0.13986 0.13998 0.16696 0.17685 0.19768 0.24673 0.25212 0.27394 0.30204 0.32550 0.37043 0.41931 0.44007 0.44909 0.45218 0.46761 0.46931 0.49454 0.50750 0.52023 0.54497 0.54543 0.54703 0.54820 0.54920 0.55266 0.56835 -1.24004013e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 1.91244 1.98541 1.91521 3.03690 2.76100 1.84143 1.82392 1.85445 3.38956 3.01086 1.82560 3.43031 2.75653 3.41113 1.82607 1.84819 1.83429 3.40078 3.54071 1.86334 1.86279 1.85473 1.82363 2.70817 2.65987 2.68155 1.92363 1.82899 1.87492 1.83453 1.93749 1.64753 1.90287 1.65351 1.97154 1.87578 1.94884 2.08635 2.95443 1.72136 1.93063 1.83753 1.79152 1.63678 1.77573 2.79373 1.79057 1.79490 1.80421 1.62959 1.98643 2.13069 1.64717 2.16392 1.85282 1.94081 1.95219 1.88515 1.88816 1.87929 1.91696 3.12317 3.12124 3.03936 3.08032 2.89172 2.98338 3.39243 3.05860 3.19373 3.37349 3.06587 3.08634 1.80703 -2.53436 -0.35874 -2.45886 -0.51705 1.65857 -1.98998 -0.09562 -0.01185 1.88250 1.33778 -3.08719 -0.64565 1.21256 2.04415 0.06922 -3.04516 -1.23449 -1.19098 0.61970 -0.38280 1.24877 -2.81786 1.55537 -3.09624 -0.87968 -2.43886 -0.80729 1.40927 1.00700 3.12019 -1.05145 -1.14523 0.96796 3.07951 2.92813 -1.24187 0.86968 -0.67377 1.00677 -3.01677 0.83794 -0.95862 1.36979 -0.44747 -0.42361 -2.24087 1.48819 -0.50524 -2.47470 -0.00000 0.00002 -0.00002 -0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -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 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00006 0.00010 -0.00001 -0.00007 -0.00052 -0.00003 -0.00000 -0.00004 -0.00008 0.00008 -0.00001 0.00012 0.00007 0.00044 -0.00001 0.00004 0.00001 0.00014 -0.00081 -0.00001 0.00002 -0.00003 -0.00000 -0.00010 -0.00010 0.00004 0.00034 -0.00000 0.00014 -0.00004 -0.00017 -0.00006 -0.00024 0.00026 0.00011 0.00000 -0.00001 -0.00012 0.00010 0.00070 0.00024 -0.00004 0.00004 0.00032 -0.00028 0.00000 0.00007 0.00000 0.00000 0.00009 -0.00024 -0.00030 0.00008 0.00046 -0.00001 0.00008 -0.00004 -0.00009 0.00001 0.00007 -0.00004 -0.00029 -0.00013 0.00035 -0.00028 0.00008 -0.00015 0.00063 0.00003 -0.00008 0.00015 -0.00008 -0.00017 -0.00017 -0.00017 -0.00013 0.00034 0.00034 0.00038 -0.00003 0.00022 0.00009 0.00034 0.00019 0.00020 -0.00001 -0.00000 0.00020 0.00041 -0.00010 -0.00002 -0.00019 -0.00011 -0.00035 -0.00028 0.00024 -0.00051 -0.00044 0.00008 -0.00059 -0.00051 0.00001 -0.00030 -0.00024 -0.00037 -0.00006 -0.00001 -0.00014 0.00005 0.00010 -0.00003 -0.00028 -0.00018 -0.00080 0.00029 0.00049 0.00011 0.00013 0.00002 0.00004 -0.00083 -0.00060 -0.00083 0.00001 0.00003 -0.00005 0.00000 0.00002 0.00002 0.00000 0.00001 0.00007 0.00014 0.00001 0.00012 -0.00003 -0.00009 0.00001 -0.00001 0.00001 -0.00002 0.00020 0.00001 -0.00000 0.00000 0.00000 0.00008 0.00000 0.00002 -0.00008 -0.00002 -0.00003 0.00001 0.00006 -0.00007 0.00007 -0.00002 0.00011 0.00005 -0.00010 -0.00008 0.00007 -0.00023 0.00021 -0.00003 -0.00002 -0.00006 0.00013 -0.00004 -0.00015 -0.00007 0.00002 0.00007 0.00002 -0.00016 -0.00010 0.00018 0.00001 -0.00003 0.00003 0.00005 -0.00001 -0.00004 0.00000 0.00011 0.00003 -0.00009 0.00004 0.00005 -0.00012 -0.00006 -0.00007 -0.00007 -0.00006 0.00013 0.00017 0.00006 0.00014 0.00009 -0.00005 0.00003 -0.00002 -0.00020 -0.00029 -0.00023 -0.00032 -0.00013 -0.00017 -0.00007 -0.00011 0.00025 0.00020 -0.00012 -0.00027 -0.00011 -0.00026 -0.00010 -0.00005 0.00015 -0.00004 0.00001 0.00021 -0.00017 -0.00012 0.00008 -0.00004 -0.00006 -0.00000 -0.00014 -0.00015 -0.00010 -0.00004 -0.00006 -0.00000 0.00001 -0.00006 -0.00018 -0.00015 -0.00027 0.00017 0.00026 0.00019 0.00028 0.00011 0.00009 0.00008 -0.00005 0.00013 -0.00006 -0.00007 -0.00049 -0.00001 0.00000 -0.00003 -0.00001 0.00022 0.00000 0.00023 0.00004 0.00035 0.00000 0.00003 0.00001 0.00013 -0.00061 -0.00000 0.00002 -0.00003 -0.00000 -0.00002 -0.00010 0.00006 0.00025 -0.00002 0.00011 -0.00003 -0.00011 -0.00013 -0.00017 0.00024 0.00022 0.00006 -0.00011 -0.00020 0.00017 0.00047 0.00044 -0.00008 0.00003 0.00026 -0.00014 -0.00004 -0.00008 -0.00007 0.00002 0.00016 -0.00022 -0.00046 -0.00002 0.00064 0.00001 0.00005 -0.00001 -0.00004 0.00000 0.00003 -0.00003 -0.00018 -0.00010 0.00026 -0.00024 0.00014 -0.00027 0.00058 -0.00004 -0.00016 0.00008 0.00005 0.00000 -0.00011 -0.00003 -0.00004 0.00029 0.00037 0.00036 -0.00023 -0.00007 -0.00014 0.00002 0.00005 0.00002 -0.00008 -0.00011 0.00045 0.00061 -0.00022 -0.00029 -0.00029 -0.00037 -0.00045 -0.00033 0.00040 -0.00056 -0.00043 0.00029 -0.00076 -0.00064 0.00009 -0.00033 -0.00030 -0.00038 -0.00020 -0.00016 -0.00024 0.00001 0.00005 -0.00003 -0.00027 -0.00024 -0.00098 0.00013 0.00022 0.00028 0.00038 0.00021 0.00032 -0.00072 -0.00051 -0.00075 1.91239 1.98555 1.91515 3.03684 2.76050 1.84142 1.82392 1.85443 3.38955 3.01108 1.82560 3.43054 2.75658 3.41148 1.82607 1.84822 1.83431 3.40091 3.54010 1.86334 1.86281 1.85470 1.82363 2.70814 2.65978 2.68161 1.92389 1.82897 1.87503 1.83451 1.93738 1.64740 1.90271 1.65374 1.97176 1.87584 1.94873 2.08614 2.95460 1.72183 1.93108 1.83745 1.79155 1.63704 1.77559 2.79369 1.79049 1.79483 1.80424 1.62975 1.98621 2.13023 1.64715 2.16456 1.85282 1.94087 1.95218 1.88511 1.88817 1.87932 1.91693 3.12300 3.12114 3.03962 3.08008 2.89185 2.98311 3.39301 3.05856 3.19357 3.37358 3.06592 3.08634 1.80691 -2.53439 -0.35877 -2.45857 -0.51669 1.65893 -1.99021 -0.09569 -0.01200 1.88252 1.33784 -3.08717 -0.64573 1.21245 2.04460 0.06983 -3.04538 -1.23478 -1.19127 0.61933 -0.38326 1.24844 -2.81746 1.55482 -3.09668 -0.87939 -2.43962 -0.80793 1.40935 1.00667 3.11989 -1.05182 -1.14542 0.96779 3.07927 2.92814 -1.24182 0.86965 -0.67404 1.00653 -3.01776 0.83807 -0.95841 1.37007 -0.44709 -0.42340 -2.24056 1.48746 -0.50575 -2.47544 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000007 0.001651 0.000441 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.021387e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 5 5 5 7 7 7 7 9 11 13 13 13 14 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 18 8 10 20 22 19 12 14 15 17 19 17 18 20 21 23 24 25 1.012 1.0506 1.0135 1.6071 1.4611 0.9744 0.9652 0.9813 1.7937 1.5933 0.9661 1.8152 1.4587 1.8051 0.9663 0.978 0.9707 1.7996 1.8737 0.986 0.9857 0.9815 0.965 1.4331 1.4075 1.419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 3 6 6 9 8 8 8 10 10 20 5 2 2 4 14 14 15 13 3 3 17 9 9 9 14 14 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 7 7 7 9 11 11 11 13 13 13 14 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 3 8 8 9 18 18 10 20 22 20 22 22 19 4 12 12 15 17 17 19 17 18 18 14 20 21 20 21 21 23 24 25 24 25 25 110.2161 104.7932 107.425 105.1109 111.0099 94.3965 109.0267 94.7389 112.9609 107.4744 111.6606 119.5389 169.2764 98.6264 110.6172 105.2826 102.6468 93.7807 101.7421 160.0689 102.5919 102.8403 103.3738 93.3687 113.8143 122.0793 94.3759 123.9836 106.1585 111.2004 111.8521 108.011 108.1837 107.6752 109.8339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 1 1 1 13 5 7 1 1 1 13 5 2 3 8 17 18 20 2 3 8 17 18 11 16 7 16 16 19 11 16 7 16 16 13 15 4 4 7 3 13 15 4 4 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.9447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.8337 174.1422 176.4895 165.6831 170.935 194.3719 175.2446 182.987 193.2869 175.6614 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 2 2 2 3 3 3 3 3 8 8 2 2 8 8 6 18 6 6 9 9 8 8 8 10 10 10 22 22 22 8 8 8 10 10 10 20 20 20 5 5 5 15 17 14 14 15 15 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 13 13 13 13 13 13 14 14 7 7 7 7 7 7 11 11 11 11 16 16 16 16 9 9 16 16 16 16 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 19 19 19 14 14 16 16 16 16 19 19 10 20 22 10 20 22 4 12 4 12 17 18 17 18 19 19 3 17 3 17 9 14 21 9 14 21 9 14 21 23 24 25 23 24 25 23 24 25 14 20 21 19 19 3 18 3 18 9 20 103.535 -145.208 -20.5541 -140.882 -29.625 95.0289 -114.0175 -5.4789 -0.6792 107.8594 76.6492 -176.8832 -36.9932 69.4744 117.1214 3.9659 -174.475 -70.731 -68.2379 35.5061 -21.933 71.549 -161.4515 89.1163 -177.4016 -50.4021 -139.7365 -46.2545 80.745 57.6971 178.7735 -60.2435 -65.6166 55.4598 176.4429 167.7696 -71.1539 49.8291 -38.6043 57.6836 -172.8483 48.0102 -54.925 78.483 -25.6383 -24.2713 -128.3926 85.2667 -28.9481 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0261366695 PCM SMD-Coulomb. 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0.8659557 0.4974419 0.4017659 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 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= 326 RedAO= T EigKep= 1.97D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 2.05045423e+00 -6.32087425e-02 -3.45628585e-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 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 -0.000147784 0.001548228 0.000351523 0.000857140 0.000156221 -0.001894787 -0.002320357 0.001539541 -0.000043605 -0.003492530 0.000613422 -0.000263929 0.000108898 0.002378212 -0.000797544 0.003160999 -0.001163481 -0.001266620 0.002437965 0.000492641 -0.001211379 -0.001079488 -0.001258943 -0.000059339 -0.002854856 -0.002221171 0.000480060 -0.001554995 -0.000020562 -0.000437960 0.000672663 0.001706591 0.000737519 0.001542788 -0.002400466 0.001961515 0.002797086 -0.001045713 0.000961562 -0.001009833 -0.000220132 -0.003121484 -0.003858782 0.000162652 0.002776486 0.003381721 -0.001184282 0.000064391 0.000444362 0.000659024 0.000014565 0.000198602 0.000493080 0.001095086 0.003428513 0.000180485 -0.000132474 -0.003408392 0.002300026 0.001961602 -0.000676868 -0.001934446 -0.001590507 0.006623729 0.004641416 -0.005759743 -0.006651821 0.006535548 0.003326533 -0.005754334 -0.008216018 -0.004560176 0.007155576 -0.003741873 0.007408708 0.008216018 0.002885417 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.075080888777 -860.075081736720 -0.000000847943 -860.075081735307 0.000000001413 -860.075081747577 -0.000000012270 -860.075081747775 -0.000000000198 -860.075081747800 -0.000000000025 -860.075081748 6 8.572788376340e+02 -3.650221685366e+03 1.127093061102e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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) PT13893.100S Tue Apr 25 16:22:57 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.808172 0.517517 0.573588 0.312112 -0.703035 0.318919 -0.821479 0.468270 0.386814 0.324452 -0.590247 0.308485 -0.626858 0.352719 0.299256 -0.746339 0.399317 0.416740 -0.714111 0.378313 0.355606 0.990017 -0.461815 -0.457592 -0.472476 -0.00000 -24.64706 -24.64523 -24.64027 -19.17572 -19.14263 -19.13340 -19.13326 -19.12930 -19.12590 -19.12210 -6.85844 -1.19922 -1.15695 -1.15319 -1.08053 -1.03093 -1.02746 -1.02319 -1.01210 -1.01158 -1.00190 -0.58019 -0.57658 -0.57114 -0.54991 -0.54525 -0.53699 -0.53338 -0.52942 -0.52058 -0.50218 -0.49740 -0.44468 -0.43361 -0.42483 -0.42059 -0.41596 -0.41187 -0.41077 -0.40606 -0.39168 -0.38860 -0.37921 -0.37132 -0.36471 -0.34185 -0.33589 -0.33200 -0.33034 -0.32359 -0.32066 -0.00579 0.02002 0.02539 0.03213 0.05541 0.07308 0.08045 0.09393 0.10095 0.11130 0.12308 0.13290 0.13415 0.14268 0.14615 0.15328 0.16079 0.16728 0.17217 0.17917 0.18149 0.19337 0.19491 0.20205 0.20404 0.21435 0.22440 0.22820 0.23168 0.24022 0.24288 0.24962 0.25288 0.25819 0.26137 0.26502 0.27270 0.27685 0.27874 0.28574 0.28904 0.30039 0.30158 0.31127 0.31572 0.32498 0.32651 0.34088 0.35443 0.36063 0.37563 0.38421 0.39812 0.41449 0.42508 0.44555 0.46225 0.47270 0.48172 0.49583 0.50313 0.51086 0.51734 0.53123 0.53891 0.55069 0.55301 0.56328 0.57098 0.58685 0.58820 0.60562 0.61636 0.62652 0.63541 0.66263 0.67128 0.68109 0.68913 0.77382 0.90189 0.92822 0.95781 0.96036 0.97085 0.97834 0.98446 0.99862 1.00482 1.03012 1.03918 1.04554 1.05343 1.06390 1.06896 1.08117 1.08276 1.09323 1.09868 1.12122 1.14450 1.17658 1.20588 1.21241 1.21854 1.24695 1.26309 1.27590 1.28374 1.30468 1.31912 1.33425 1.33767 1.35235 1.36464 1.36980 1.37542 1.38053 1.39221 1.39691 1.40805 1.41183 1.41616 1.43356 1.45268 1.46668 1.47442 1.48159 1.49284 1.51171 1.52929 1.55506 1.56557 1.58310 1.59277 1.60941 1.61907 1.62871 1.64206 1.67144 1.69508 1.71847 1.73766 1.74472 1.77150 1.77726 1.83475 1.85781 1.87694 1.93071 1.99576 2.01315 2.02713 2.04254 2.05756 2.08381 2.13653 2.19970 2.21882 2.22737 2.24027 2.27804 2.29071 2.30506 2.34386 2.35535 2.39996 2.42080 2.48084 2.49634 2.55877 2.59894 2.63640 2.66353 2.68010 2.69902 2.71842 2.73653 2.75772 2.77611 2.80331 2.82958 2.85584 2.92963 3.07578 3.09012 3.09863 3.10306 3.11861 3.12089 3.13336 3.15100 3.15266 3.16429 3.18013 3.19188 3.21545 3.27313 3.30760 3.32017 3.32574 3.32875 3.34204 3.36407 3.48539 3.51104 3.66301 3.68524 3.70727 3.72548 3.74596 3.77960 3.80235 3.80563 3.82518 3.83892 3.84864 3.86450 3.87932 3.88596 3.90219 3.91155 3.91724 3.93017 3.93239 3.94491 3.96206 3.96756 4.09562 4.21742 4.24224 4.36790 4.64060 4.66405 4.97293 4.99280 5.00533 5.02354 5.05023 5.09972 5.18219 5.32841 5.36786 5.37800 5.40053 5.46333 5.48432 5.55436 5.61816 5.63875 5.67537 5.69193 5.69667 5.71936 5.77395 6.29907 6.33817 6.34780 6.39443 6.41681 6.45462 6.47109 6.61323 6.64953 14.55025 49.86109 49.87381 49.90420 49.90694 49.93159 49.95529 49.97930 66.82477 66.84105 66.85022 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.770371 0.515029 0.565499 0.322474 -0.725528 0.321893 -0.823054 0.509142 0.399646 0.338918 -0.634025 0.318177 -0.642473 0.334289 0.313011 -0.756403 0.379404 0.395060 -0.728417 0.391783 0.355724 1.039036 -0.482287 -0.440127 -0.496402 -0.00000 1.81331805e+00 -1.32543157e-01 -1.07238118e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6090 -0.3369 -2.7257 5.3652 -77.4947 -67.8841 -73.7934 -19.1459 -2.6305 12.1992 -4.4373 5.1733 -0.7360 -19.1459 -2.6305 12.1992 87.7559 -26.2209 -26.2287 21.0880 -15.7202 12.9576 -37.2477 0.3175 5.7696 -7.9650 -1633.6888 -923.2964 -473.8711 -153.4397 7.8945 -100.2360 78.5341 -8.0619 47.8110 -511.8025 -446.6619 -218.1087 32.7704 -61.0881 -8.2330 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0750817 5.521E-9 1.334E-5 -9.7704532,-5.3115545,15.0820077,-6.6641436,0.2616363,9.0358022 C01 [X(B1F3H14O7)] 1.2093299 0.4373179 -1.6739073 -0.000024199 -0.000008505 -0.000011337 -0.000009749 0.000008514 -0.000007442 0.000030272 -0.000025177 0.000002360 -0.000003823 -0.000003098 0.000000572 -0.000006923 0.000014282 -0.000015135 0.000001390 -0.000000851 -0.000003152 0.000001430 0.000015480 0.000004124 0.000023858 0.000023316 0.000013228 0.000017788 -0.000019663 0.000014497 -0.000012142 -0.000005460 0.000003725 0.000028951 -0.000000775 -0.000011261 -0.000018224 -0.000000265 0.000012132 -0.000003601 0.000013493 0.000005479 0.000005221 0.000003125 -0.000000556 -0.000007843 -0.000007901 0.000002024 0.000001744 0.000013006 0.000002779 -0.000008307 0.000000166 0.000001662 -0.000008411 0.000000237 -0.000002248 -0.000017321 -0.000012745 0.000018528 0.000012832 -0.000015696 0.000005418 0.000008552 0.000017798 -0.000022187 -0.000013647 -0.000022799 -0.000042100 -0.000010256 0.000013779 0.000013219 0.000008854 0.000008504 0.000005724 0.000003556 -0.000008765 0.000009945 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5622,1.867,.1651;.1747,2.0594,1.08;1.489,1.381,.2582;-1.4744,1.6368,2.1307;3.0093,.3258,-2.4457;3.7614,-.2208,-2.7048;-1.1481,.1314,-.7497;-.084,1.21,-.2567;2.2419,-.2856,-2.4304;-1.7417,.5444,-1.3902;-.749,2.2367,2.383;-.3343,1.8251,3.1527;1.7102,-1.8929,.5358;1.5032,-1.8917,-.42;.8497,-1.6967,.9399;2.7573,.656,.2806;2.475,-.2644,.4937;2.9977,.6055,-.674;.8182,-1.3364,-2.0732;.0583,-.8544,-1.6814;.4456,-1.9356,-2.7315;-1.885,-.4841,.3485;-2.567,.5029,1.1324;-2.8368,-1.412,-.1144;-.9497,-1.1351,1.1941; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-BF3/ CONF33 water EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5622,1.867,.1651;.1747,2.0594,1.08;1.489,1.381,.2582;-1.4744,1.6368,2.1307;3.0093,.3258,-2.4457;3.7614,-.2208,-2.7048;-1.1481,.1314,-.7497;-.084,1.21,-.2567;2.2419,-.2856,-2.4304;-1.7417,.5444,-1.3902;-.749,2.2367,2.383;-.3343,1.8251,3.1527;1.7102,-1.8929,.5358;1.5032,-1.8917,-.42;.8497,-1.6967,.9399;2.7573,.656,.2806;2.475,-.2644,.4937;2.9977,.6055,-.674;.8182,-1.3364,-2.0732;.0583,-.8544,-1.6814;.4456,-1.9356,-2.7315;-1.885,-.4841,.3485;-2.567,.5029,1.1324;-2.8368,-1.412,-.1144;-.9497,-1.1351,1.1941; Optimization 7H2O-BF3/ CONF33 water 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF33/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 1 1 1 2 3 4 5 5 5 7 7 7 7 9 11 13 13 13 14 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 18 8 10 20 22 19 12 14 15 17 19 17 18 20 21 23 24 25 1.012 1.0506 1.0135 1.6071 1.4611 0.9744 0.9652 0.9813 1.7937 1.5933 0.9661 1.8152 1.4587 1.8051 0.9663 0.978 0.9707 1.7996 1.8737 0.986 0.9857 0.9815 0.965 1.4331 1.4075 1.419 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 3 6 6 9 8 8 8 10 10 20 5 2 2 4 14 14 15 13 3 3 17 9 9 9 14 14 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 7 7 7 9 11 11 11 13 13 13 14 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 3 8 8 9 18 18 10 20 22 20 22 22 19 4 12 12 15 17 17 19 17 18 18 14 20 21 20 21 21 23 24 25 24 25 25 110.2161 104.7932 107.425 105.1109 111.0099 94.3965 109.0267 94.7389 112.9609 107.4744 111.6606 119.5389 169.2764 98.6264 110.6172 105.2826 102.6468 93.7807 101.7421 160.0689 102.5919 102.8403 103.3738 93.3687 113.8143 122.0793 94.3759 123.9836 106.1585 111.2004 111.8521 108.011 108.1837 107.6752 109.8339 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 1 1 1 13 5 7 1 1 1 13 5 7 2 3 8 17 18 20 2 3 8 17 18 20 11 16 7 16 16 19 11 16 7 16 16 19 13 15 4 4 7 3 13 15 4 4 7 3 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 178.9447 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.8337 174.1422 176.4895 165.6831 170.935 194.3719 175.2446 182.987 193.2869 175.6614 176.8343 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2 2 2 3 3 3 3 3 8 8 2 2 8 8 6 18 6 6 9 9 8 8 8 10 10 10 22 22 22 8 8 8 10 10 10 20 20 20 5 5 5 15 17 14 14 15 15 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 13 13 13 13 13 13 14 14 14 7 7 7 7 7 7 11 11 11 11 16 16 16 16 9 9 16 16 16 16 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 19 19 19 14 14 16 16 16 16 19 19 19 10 20 22 10 20 22 4 12 4 12 17 18 17 18 19 19 3 17 3 17 9 14 21 9 14 21 9 14 21 23 24 25 23 24 25 23 24 25 14 20 21 19 19 3 18 3 18 9 20 21 103.535 -145.208 -20.5541 -140.882 -29.625 95.0289 -114.0175 -5.4789 -0.6792 107.8594 76.6492 -176.8832 -36.9932 69.4744 117.1214 3.9659 -174.475 -70.731 -68.2379 35.5061 -21.933 71.549 -161.4515 89.1163 -177.4016 -50.4021 -139.7365 -46.2545 80.745 57.6971 178.7735 -60.2435 -65.6166 55.4598 176.4429 167.7696 -71.1539 49.8291 -38.6043 57.6836 -172.8483 48.0102 -54.925 78.483 -25.6383 -24.2713 -128.3926 85.2667 -28.9481 -141.7898 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00014 0.00012 0.00047 0.00126 0.00129 0.00247 0.00271 0.00362 0.00410 0.00493 0.00541 0.00589 0.00688 0.00774 0.00849 0.00917 0.01006 0.01089 0.01158 0.01225 0.01281 0.01370 0.01496 0.01604 0.01699 0.01829 0.01924 0.02043 0.02156 0.02328 0.02420 0.02676 0.02899 0.03014 0.03420 0.03617 0.04573 0.05412 0.05649 0.05943 0.06154 0.06385 0.06943 0.07007 0.07822 0.08943 0.13927 0.15950 0.17597 0.20407 0.23022 0.26873 0.29125 0.30490 0.36824 0.38153 0.38492 0.41421 0.42161 0.44509 0.46328 0.46598 0.47035 0.49097 0.50046 0.52247 0.52447 0.52646 0.52796 Angle between quadratic step and forces= 76.61 degrees. 1 2 3 0.01296722 0.00007367 0.00000000 0.00005513 0.00000852 0.00000852 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 1.91244 1.98541 1.91521 3.03690 2.76100 1.84143 1.82392 1.85445 3.38956 3.01086 1.82560 3.43031 2.75653 3.41113 1.82607 1.84819 1.83429 3.40078 3.54071 1.86334 1.86279 1.85473 1.82363 2.70817 2.65987 2.68155 1.92363 1.82899 1.87492 1.83453 1.93749 1.64753 1.90287 1.65351 1.97154 1.87578 1.94884 2.08635 2.95443 1.72136 1.93063 1.83753 1.79152 1.63678 1.77573 2.79373 1.79057 1.79490 1.80421 1.62959 1.98643 2.13069 1.64717 2.16392 1.85282 1.94081 1.95219 1.88515 1.88816 1.87929 1.91696 3.12317 3.12124 3.03936 3.08032 2.89172 2.98338 3.39243 3.05860 3.19373 3.37349 3.06587 3.08634 1.80703 -2.53436 -0.35874 -2.45886 -0.51705 1.65857 -1.98998 -0.09562 -0.01185 1.88250 1.33778 -3.08719 -0.64565 1.21256 2.04415 0.06922 -3.04516 -1.23449 -1.19098 0.61970 -0.38280 1.24877 -2.81786 1.55537 -3.09624 -0.87968 -2.43886 -0.80729 1.40927 1.00700 3.12019 -1.05145 -1.14523 0.96796 3.07951 2.92813 -1.24187 0.86968 -0.67377 1.00677 -3.01677 0.83794 -0.95862 1.36979 -0.44747 -0.42361 -2.24087 1.48819 -0.50524 -2.47470 -0.00000 0.00002 -0.00002 -0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -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 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00098 -0.00031 -0.00025 -0.00295 0.00001 0.00001 0.00018 -0.00093 0.00156 -0.00002 -0.00174 -0.00006 -0.00174 -0.00000 -0.00004 -0.00009 -0.00501 0.00138 0.00023 0.00009 0.00009 0.00001 0.00024 0.00007 -0.00017 -0.00060 0.00015 0.00105 0.00003 0.00128 -0.00084 -0.00244 0.00210 0.00416 0.00312 -0.00083 -0.00570 0.00166 -0.00017 0.00124 0.00010 -0.00012 0.00151 0.00417 -0.00124 -0.00367 0.00098 0.00027 0.00111 -0.00274 -0.00643 0.00175 0.00829 0.00010 0.00003 -0.00044 0.00053 -0.00021 0.00024 -0.00012 0.00013 -0.00012 0.00053 -0.00333 0.00106 -0.00153 -0.00175 0.00248 -0.00307 -0.00023 0.00062 0.00022 0.00940 0.01288 0.00939 0.00993 0.01341 0.00992 -0.00551 -0.00529 -0.00436 -0.00414 -0.00972 -0.00991 -0.00974 -0.00993 0.01123 0.01015 -0.00042 -0.00389 -0.00037 -0.00384 -0.01136 -0.00986 0.00032 -0.01288 -0.01137 -0.00120 -0.01560 -0.01409 -0.00392 -0.01296 -0.01352 -0.01359 -0.01223 -0.01279 -0.01286 -0.01077 -0.01133 -0.01140 -0.00523 -0.00311 -0.01316 0.00368 -0.00098 0.00611 0.00579 0.00579 0.00547 -0.00528 -0.00282 -0.00732 -0.00007 0.00098 -0.00031 -0.00025 -0.00295 0.00001 0.00001 0.00018 -0.00093 0.00156 -0.00002 -0.00174 -0.00006 -0.00174 -0.00000 -0.00004 -0.00009 -0.00501 0.00138 0.00023 0.00009 0.00009 0.00001 0.00024 0.00007 -0.00017 -0.00059 0.00015 0.00103 0.00003 0.00127 -0.00084 -0.00245 0.00210 0.00418 0.00313 -0.00083 -0.00571 0.00165 -0.00017 0.00124 0.00010 -0.00012 0.00150 0.00417 -0.00124 -0.00368 0.00098 0.00027 0.00111 -0.00276 -0.00644 0.00174 0.00829 0.00007 0.00003 -0.00044 0.00053 -0.00021 0.00024 -0.00012 0.00013 -0.00014 0.00056 -0.00333 0.00105 -0.00155 -0.00175 0.00244 -0.00305 -0.00022 0.00062 0.00022 0.00940 0.01288 0.00939 0.00994 0.01342 0.00993 -0.00551 -0.00528 -0.00437 -0.00415 -0.00971 -0.00991 -0.00973 -0.00993 0.01123 0.01015 -0.00042 -0.00389 -0.00036 -0.00384 -0.01135 -0.00985 0.00033 -0.01287 -0.01138 -0.00119 -0.01559 -0.01410 -0.00391 -0.01295 -0.01351 -0.01358 -0.01223 -0.01279 -0.01286 -0.01078 -0.01134 -0.01141 -0.00524 -0.00312 -0.01314 0.00368 -0.00097 0.00611 0.00579 0.00579 0.00547 -0.00529 -0.00281 -0.00733 1.91237 1.98639 1.91490 3.03666 2.75804 1.84144 1.82393 1.85464 3.38864 3.01242 1.82558 3.42857 2.75647 3.40938 1.82607 1.84816 1.83421 3.39577 3.54210 1.86357 1.86289 1.85482 1.82364 2.70841 2.65995 2.68138 1.92305 1.82914 1.87595 1.83456 1.93876 1.64669 1.90043 1.65561 1.97572 1.87891 1.94801 2.08064 2.95608 1.72119 1.93187 1.83763 1.79140 1.63828 1.77991 2.79249 1.78689 1.79588 1.80449 1.63070 1.98367 2.12425 1.64891 2.17221 1.85289 1.94084 1.95175 1.88568 1.88795 1.87953 1.91684 3.12330 3.12110 3.03991 3.07700 2.89277 2.98183 3.39068 3.06104 3.19068 3.37327 3.06648 3.08656 1.81643 -2.52148 -0.34935 -2.44891 -0.50363 1.66850 -1.99549 -0.10091 -0.01622 1.87835 1.32807 -3.09710 -0.65538 1.20263 2.05538 0.07937 -3.04558 -1.23838 -1.19134 0.61586 -0.39415 1.23891 -2.81753 1.54250 -3.10762 -0.88088 -2.45445 -0.82139 1.40535 0.99405 3.10668 -1.06503 -1.15745 0.95517 3.06665 2.91735 -1.25321 0.85827 -0.67901 1.00364 -3.02991 0.84162 -0.95960 1.37589 -0.44168 -0.41783 -2.23540 1.48289 -0.50805 -2.48203 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000007 0.040665 0.012977 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.190727e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 805.7906146074 25 25 25 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) -0.0267687146 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.012020 0.000000 1.050635 1.692001 0.000000 2.839738 2.000486 3.514689 0.000000 3.896110 4.844629 3.276542 6.539506 0.000000 4.778076 5.691052 4.063118 7.365179 0.965179 0.000000 2.602692 2.968911 3.087261 3.266405 4.494187 5.296137 0.000000 1.013486 1.604714 1.663945 2.795508 3.891280 4.777821 1.593278 0.000000 3.767155 4.700501 3.251581 6.189466 0.981334 1.545450 3.806599 3.517315 0.000000 3.078240 3.474044 3.722084 3.696109 4.871705 5.709418 0.966065 2.115516 4.199964 0.000000 2.602922 1.607060 3.202451 0.974441 6.410355 7.229718 3.795410 2.909364 6.202903 4.252739 0.000000 3.119471 2.147101 3.449550 1.542621 6.690946 7.434378 4.331180 3.473438 6.500907 4.925256 0.966313 0.000000 3.948733 4.274891 3.293104 5.014411 3.936989 4.183908 3.730933 3.670892 3.415308 4.643896 5.149108 4.985111 0.000000 3.918605 4.430098 3.342229 5.274692 3.359896 3.620982 3.351175 3.488009 2.677023 4.171930 5.474721 5.473088 0.978021 0.000000 3.658266 3.818823 3.216429 4.234598 4.496262 4.892834 3.191788 3.279098 3.909953 4.143344 4.484390 4.324478 0.970666 1.521319 0.000000 2.509645 3.045996 1.461057 4.721367 2.757808 3.269559 4.072862 2.944254 2.915794 4.800465 4.383204 4.378671 2.767381 2.924764 3.099730 0.000000 2.882680 3.321914 1.932640 4.678855 3.045351 3.447825 3.850843 3.047229 2.933452 4.688658 4.496550 4.396339 1.799618 2.104105 2.211741 0.986037 0.000000 2.868284 3.627584 1.935594 5.378567 1.793679 2.321689 4.173430 3.168037 2.109542 4.793539 5.103305 5.218477 3.059966 2.921282 3.538128 0.985748 1.547131 0.000000 3.916253 4.678445 3.642718 5.636384 2.775300 3.210225 2.787877 3.255408 1.805091 3.249171 5.922905 6.215543 2.812933 1.873665 3.034757 3.642812 3.237775 3.237081 0.000000 3.327023 4.016032 3.287170 4.804904 3.268823 3.893773 1.815241 2.512272 2.377468 2.298161 5.169670 5.540896 2.953510 2.180493 2.864750 3.662645 3.304436 3.433047 0.981480 0.000000 4.781574 5.528152 4.585483 6.331602 3.430518 3.733096 3.277128 4.037295 2.457620 3.568457 6.707670 7.026669 3.503760 2.542285 3.701257 4.597093 4.160930 4.147746 0.965023 1.556197 0.000000 3.398523 3.353619 3.856207 2.800608 5.693610 6.424429 1.458695 2.545507 4.979182 2.025181 3.582226 3.949770 3.865910 3.748534 3.049394 4.780677 4.367906 5.106177 3.728040 2.834392 4.126052 0.000000 3.547980 3.153135 4.240994 1.864491 6.627874 7.436121 2.386109 2.931653 6.036554 2.654464 2.806244 3.288584 4.938621 4.970918 4.068043 5.394107 5.139831 5.851400 5.011820 4.080632 5.472750 1.433099 0.000000 4.731063 4.748274 5.162557 4.023938 6.529305 7.187869 2.374323 3.804303 5.694340 2.579634 4.889629 5.235952 4.618412 4.377133 3.844923 5.977156 5.468270 6.198772 4.147544 3.338889 4.230517 1.407544 2.300851 0.000000 3.515272 3.388499 3.626791 2.972551 5.572772 6.183172 2.328396 2.890241 4.903503 3.182214 3.580833 3.602413 2.843013 3.032235 1.902095 4.217087 3.602343 4.701181 3.720411 3.059927 4.242357 1.419016 2.302664 2.313040 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2904,1.7415,-.8906;-.4879,2.243,-.4821;1.0998,1.7196,-.221;-2.4031,1.913,-.0077;3.7647,-.0181,-1.0047;4.5864,-.3308,-.6064;-.6821,-.6688,-1.0285;-.0418,.7898,-.9964;3.1203,-.7451,-.8658;-.9389,-.88,-1.9355;-1.9188,2.7573,.0382;-1.8799,2.9778,.9782;1.3881,-.6234,2.0751;1.6466,-1.1935,1.3236;.4272,-.5451,1.9617;2.2598,1.5876,.6574;1.9739,.8847,1.287;2.9169,1.1271,.0847;1.7673,-1.8557,-.425;.8817,-1.5265,-.691;1.7823,-2.7948,-.6463;-1.7996,-.8202,-.1033;-2.8315,.1362,-.3761;-2.3648,-2.1075,-.1707;-1.3193,-.5732,1.2089; 0.8659557 0.4974419 0.4017659 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= 326 RedAO= T EigKep= 1.97D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.075081747803 -860.075081748 1 8.572788424425e+02 -3.650221694500e+03 1.127093065427e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. 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= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.56D+01 9.65D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 1.75D+00 1.44D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.86D-02 2.42D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.15D-04 9.00D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 2.25D-07 3.98D-05. 54 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.93D-10 1.33D-06. 3 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 2.49D-13 3.55D-08. 1 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 3.18D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 433 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.547 -0.206 94.221 0.077 2.181 89.759 91.441 -0.009 88.907 0.487 2.504 85.170 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4671.700S Tue Apr 25 16:32:48 2023 -24.64706 -24.64523 -24.64027 -19.17573 -19.14263 -19.13340 -19.13326 -19.12930 -19.12590 -19.12210 -6.85844 -1.19922 -1.15695 -1.15319 -1.08053 -1.03093 -1.02746 -1.02319 -1.01210 -1.01158 -1.00190 -0.58019 -0.57658 -0.57114 -0.54991 -0.54525 -0.53699 -0.53338 -0.52942 -0.52058 -0.50218 -0.49740 -0.44468 -0.43361 -0.42483 -0.42059 -0.41596 -0.41187 -0.41077 -0.40606 -0.39168 -0.38860 -0.37921 -0.37132 -0.36471 -0.34185 -0.33589 -0.33200 -0.33034 -0.32359 -0.32066 -0.00579 0.02002 0.02539 0.03213 0.05541 0.07308 0.08045 0.09393 0.10095 0.11130 0.12308 0.13290 0.13415 0.14268 0.14615 0.15328 0.16079 0.16728 0.17217 0.17917 0.18149 0.19337 0.19491 0.20205 0.20404 0.21435 0.22440 0.22820 0.23168 0.24022 0.24288 0.24962 0.25288 0.25819 0.26137 0.26502 0.27270 0.27685 0.27874 0.28574 0.28904 0.30039 0.30158 0.31127 0.31572 0.32498 0.32651 0.34088 0.35443 0.36063 0.37563 0.38421 0.39812 0.41449 0.42508 0.44555 0.46225 0.47270 0.48172 0.49583 0.50313 0.51086 0.51734 0.53123 0.53891 0.55069 0.55301 0.56328 0.57098 0.58685 0.58820 0.60562 0.61636 0.62652 0.63541 0.66263 0.67128 0.68109 0.68913 0.77382 0.90189 0.92822 0.95781 0.96036 0.97085 0.97834 0.98446 0.99862 1.00482 1.03012 1.03917 1.04554 1.05343 1.06390 1.06896 1.08117 1.08276 1.09323 1.09868 1.12122 1.14450 1.17658 1.20588 1.21241 1.21854 1.24695 1.26309 1.27590 1.28374 1.30468 1.31912 1.33425 1.33767 1.35235 1.36464 1.36980 1.37542 1.38053 1.39221 1.39691 1.40805 1.41183 1.41616 1.43356 1.45268 1.46668 1.47442 1.48159 1.49284 1.51171 1.52929 1.55506 1.56557 1.58310 1.59277 1.60941 1.61907 1.62871 1.64206 1.67144 1.69508 1.71847 1.73766 1.74472 1.77150 1.77726 1.83475 1.85781 1.87694 1.93071 1.99576 2.01315 2.02713 2.04254 2.05756 2.08381 2.13653 2.19970 2.21882 2.22737 2.24027 2.27804 2.29071 2.30506 2.34386 2.35535 2.39996 2.42080 2.48084 2.49634 2.55877 2.59894 2.63640 2.66353 2.68010 2.69902 2.71842 2.73653 2.75772 2.77611 2.80331 2.82958 2.85584 2.92963 3.07578 3.09012 3.09863 3.10306 3.11861 3.12089 3.13336 3.15100 3.15266 3.16429 3.18013 3.19188 3.21545 3.27313 3.30760 3.32017 3.32574 3.32875 3.34204 3.36407 3.48539 3.51104 3.66301 3.68524 3.70727 3.72548 3.74596 3.77960 3.80235 3.80563 3.82518 3.83892 3.84864 3.86450 3.87932 3.88596 3.90219 3.91155 3.91724 3.93017 3.93239 3.94491 3.96206 3.96756 4.09562 4.21742 4.24224 4.36790 4.64060 4.66405 4.97293 4.99280 5.00533 5.02354 5.05023 5.09972 5.18219 5.32841 5.36786 5.37800 5.40053 5.46333 5.48432 5.55436 5.61816 5.63875 5.67537 5.69193 5.69667 5.71936 5.77395 6.29907 6.33817 6.34780 6.39443 6.41681 6.45462 6.47109 6.61323 6.64953 14.55025 49.86109 49.87381 49.90420 49.90694 49.93159 49.95529 49.97930 66.82477 66.84105 66.85022 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.770371 0.515029 0.565499 0.322474 -0.725528 0.321893 -0.823054 0.509142 0.399646 0.338918 -0.634025 0.318177 -0.642473 0.334289 0.313011 -0.756403 0.379404 0.395060 -0.728418 0.391784 0.355724 1.039036 -0.482287 -0.440127 -0.496402 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.819299 -0.003989 -0.484136 0.006627 0.004827 0.018062 0.019090 1.039036 -0.482287 -0.440127 -0.496402 -0.00000 1.81331784e+00 -1.32543361e-01 -1.07238135e+00 9.75470335e+01 -2.05654181e-01 9.42209562e+01 7.73811001e-02 2.18067482e+00 8.97585808e+01 -23.4314 -6.9560 -0.0013 -0.0011 -0.0004 9.9562 12.0657 31.8818 47.1189 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.6639 29.4910 47.0438 55.2685 72.6202 81.9739 94.0268 101.7477 139.3646 147.5722 162.9169 183.4349 207.2440 208.2612 219.1969 222.5455 257.0987 262.4709 274.4114 286.6485 325.0310 330.5257 347.3462 368.9834 397.6512 424.4445 453.6232 458.6966 462.9341 489.0290 504.0770 514.9730 545.0652 580.1335 677.0923 704.6105 734.4435 743.4967 779.6238 797.9652 839.4954 904.6454 937.9520 960.0292 1005.5174 1040.7945 1144.3889 1373.7361 1596.2404 1604.7654 1625.4117 1658.9404 1671.0776 1712.3524 1746.8632 2188.5295 2832.0311 2950.8792 3385.7312 3389.6159 3457.6359 3492.7062 3564.0621 3640.6823 3727.0736 3810.8056 3822.2493 3828.8313 3834.9035 8.3756 8.6899 6.1711 5.8850 6.9633 7.1919 7.0249 6.3103 5.7972 6.5662 5.1152 3.1860 5.7552 5.3064 3.9188 6.2481 1.5057 1.9293 1.2151 1.6351 4.8645 2.1091 1.6988 3.8247 1.1433 1.1605 1.1533 1.3221 1.1172 5.8102 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -860.0750817 1.572E-9 1.334E-5 0.1855363 0.2052518 -859.8698299 -859.8688857 -859.9368586 -9.7704519,-5.3115556,15.0820074,-6.664144,0.2616364,9.0358023 C01 [X(B1F3H14O7)] 1.2093296 0.4373178 -1.6739074 -1.5685503 0.1312638 0.0878452 0.1341052 -0.9666804 -0.249194 0.0576859 -0.2396228 -1.0611187 0.608748 -0.0926192 -0.4574081 -0.0911919 0.4528107 0.1712424 -0.4934411 0.1776924 1.1790192 1.5704953 -0.615939 -0.0520342 -0.6189969 0.6998072 0.0095587 0.0048567 -0.0151313 0.3469301 0.5325285 0.1244396 0.1092156 0.0681542 0.4924496 0.1465789 0.0992711 0.166316 0.4862567 -0.9697186 -0.160512 0.0221907 -0.1776836 -0.7125574 0.0345683 0.0358643 0.0442024 -1.1327791 0.3794016 0.0109883 0.0050138 0.0640534 0.3034677 -0.0461517 0.0253484 -0.0354504 0.4196479 -1.1910711 -0.2600739 0.2651124 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AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5622,1.867,.1651;.1747,2.0594,1.08;1.489,1.381,.2582;-1.4744,1.6368,2.1307;3.0093,.3258,-2.4457;3.7614,-.2208,-2.7048;-1.1481,.1314,-.7497;-.084,1.21,-.2567;2.2419,-.2856,-2.4304;-1.7417,.5444,-1.3902;-.749,2.2367,2.383;-.3343,1.8251,3.1527;1.7102,-1.8929,.5358;1.5032,-1.8917,-.42;.8497,-1.6967,.9399;2.7573,.656,.2806;2.475,-.2644,.4937;2.9977,.6055,-.674;.8182,-1.3364,-2.0732;.0583,-.8544,-1.6814;.4456,-1.9356,-2.7315;-1.885,-.4841,.3485;-2.567,.5029,1.1324;-2.8368,-1.412,-.1144;-.9497,-1.1351,1.1941; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5622,1.867,.1651;.1747,2.0594,1.08;1.489,1.381,.2582;-1.4744,1.6368,2.1307;3.0093,.3258,-2.4457;3.7614,-.2208,-2.7048;-1.1481,.1314,-.7497;-.084,1.21,-.2567;2.2419,-.2856,-2.4304;-1.7417,.5444,-1.3902;-.749,2.2367,2.383;-.3343,1.8251,3.1527;1.7102,-1.8929,.5358;1.5032,-1.8917,-.42;.8497,-1.6967,.9399;2.7573,.656,.2806;2.475,-.2644,.4937;2.9977,.6055,-.674;.8182,-1.3364,-2.0732;.0583,-.8544,-1.6814;.4456,-1.9356,-2.7315;-1.885,-.4841,.3485;-2.567,.5029,1.1324;-2.8368,-1.412,-.1144;-.9497,-1.1351,1.1941; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-BF3/ CONF33 water 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 805.7906146074 25 25 25 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) -0.0267687146 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.012020 0.000000 1.050635 1.692001 0.000000 2.839738 2.000486 3.514689 0.000000 3.896110 4.844629 3.276542 6.539506 0.000000 4.778076 5.691052 4.063118 7.365179 0.965179 0.000000 2.602692 2.968911 3.087261 3.266405 4.494187 5.296137 0.000000 1.013486 1.604714 1.663945 2.795508 3.891280 4.777821 1.593278 0.000000 3.767155 4.700501 3.251581 6.189466 0.981334 1.545450 3.806599 3.517315 0.000000 3.078240 3.474044 3.722084 3.696109 4.871705 5.709418 0.966065 2.115516 4.199964 0.000000 2.602922 1.607060 3.202451 0.974441 6.410355 7.229718 3.795410 2.909364 6.202903 4.252739 0.000000 3.119471 2.147101 3.449550 1.542621 6.690946 7.434378 4.331180 3.473438 6.500907 4.925256 0.966313 0.000000 3.948733 4.274891 3.293104 5.014411 3.936989 4.183908 3.730933 3.670892 3.415308 4.643896 5.149108 4.985111 0.000000 3.918605 4.430098 3.342229 5.274692 3.359896 3.620982 3.351175 3.488009 2.677023 4.171930 5.474721 5.473088 0.978021 0.000000 3.658266 3.818823 3.216429 4.234598 4.496262 4.892834 3.191788 3.279098 3.909953 4.143344 4.484390 4.324478 0.970666 1.521319 0.000000 2.509645 3.045996 1.461057 4.721367 2.757808 3.269559 4.072862 2.944254 2.915794 4.800465 4.383204 4.378671 2.767381 2.924764 3.099730 0.000000 2.882680 3.321914 1.932640 4.678855 3.045351 3.447825 3.850843 3.047229 2.933452 4.688658 4.496550 4.396339 1.799618 2.104105 2.211741 0.986037 0.000000 2.868284 3.627584 1.935594 5.378567 1.793679 2.321689 4.173430 3.168037 2.109542 4.793539 5.103305 5.218477 3.059966 2.921282 3.538128 0.985748 1.547131 0.000000 3.916253 4.678445 3.642718 5.636384 2.775300 3.210225 2.787877 3.255408 1.805091 3.249171 5.922905 6.215543 2.812933 1.873665 3.034757 3.642812 3.237775 3.237081 0.000000 3.327023 4.016032 3.287170 4.804904 3.268823 3.893773 1.815241 2.512272 2.377468 2.298161 5.169670 5.540896 2.953510 2.180493 2.864750 3.662645 3.304436 3.433047 0.981480 0.000000 4.781574 5.528152 4.585483 6.331602 3.430518 3.733096 3.277128 4.037295 2.457620 3.568457 6.707670 7.026669 3.503760 2.542285 3.701257 4.597093 4.160930 4.147746 0.965023 1.556197 0.000000 3.398523 3.353619 3.856207 2.800608 5.693610 6.424429 1.458695 2.545507 4.979182 2.025181 3.582226 3.949770 3.865910 3.748534 3.049394 4.780677 4.367906 5.106177 3.728040 2.834392 4.126052 0.000000 3.547980 3.153135 4.240994 1.864491 6.627874 7.436121 2.386109 2.931653 6.036554 2.654464 2.806244 3.288584 4.938621 4.970918 4.068043 5.394107 5.139831 5.851400 5.011820 4.080632 5.472750 1.433099 0.000000 4.731063 4.748274 5.162557 4.023938 6.529305 7.187869 2.374323 3.804303 5.694340 2.579634 4.889629 5.235952 4.618412 4.377133 3.844923 5.977156 5.468270 6.198772 4.147544 3.338889 4.230517 1.407544 2.300851 0.000000 3.515272 3.388499 3.626791 2.972551 5.572772 6.183172 2.328396 2.890241 4.903503 3.182214 3.580833 3.602413 2.843013 3.032235 1.902095 4.217087 3.602343 4.701181 3.720411 3.059927 4.242357 1.419016 2.302664 2.313040 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2904,1.7415,-.8906;-.4879,2.243,-.4821;1.0998,1.7196,-.221;-2.4031,1.913,-.0077;3.7647,-.0181,-1.0047;4.5864,-.3308,-.6064;-.6821,-.6688,-1.0285;-.0418,.7898,-.9964;3.1203,-.7451,-.8658;-.9389,-.88,-1.9355;-1.9188,2.7573,.0382;-1.8799,2.9778,.9782;1.3881,-.6234,2.0751;1.6466,-1.1935,1.3236;.4272,-.5451,1.9617;2.2598,1.5876,.6574;1.9739,.8847,1.287;2.9169,1.1271,.0847;1.7673,-1.8557,-.425;.8817,-1.5265,-.691;1.7823,-2.7948,-.6463;-1.7996,-.8202,-.1033;-2.8315,.1362,-.3761;-2.3648,-2.1075,-.1707;-1.3193,-.5732,1.2089; 0.8659557 0.4974419 0.4017659 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= 326 RedAO= T EigKep= 1.97D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.075081747803 -860.075081748 1 8.572788368178e+02 -3.650221695370e+03 1.127093071921e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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. PT74.600S Tue Apr 25 16:32:58 2023 -24.64706 -24.64523 -24.64027 -19.17572 -19.14263 -19.13340 -19.13326 -19.12930 -19.12590 -19.12210 -6.85844 -1.19922 -1.15695 -1.15319 -1.08053 -1.03093 -1.02746 -1.02319 -1.01210 -1.01158 -1.00190 -0.58019 -0.57658 -0.57114 -0.54991 -0.54525 -0.53699 -0.53338 -0.52942 -0.52058 -0.50218 -0.49740 -0.44468 -0.43361 -0.42483 -0.42059 -0.41596 -0.41187 -0.41077 -0.40606 -0.39168 -0.38860 -0.37921 -0.37132 -0.36471 -0.34185 -0.33589 -0.33200 -0.33034 -0.32359 -0.32066 -0.00579 0.02002 0.02539 0.03213 0.05541 0.07308 0.08045 0.09393 0.10095 0.11130 0.12308 0.13290 0.13415 0.14268 0.14615 0.15328 0.16079 0.16728 0.17217 0.17917 0.18149 0.19337 0.19491 0.20205 0.20404 0.21435 0.22440 0.22820 0.23168 0.24022 0.24288 0.24962 0.25288 0.25819 0.26137 0.26502 0.27270 0.27685 0.27874 0.28574 0.28904 0.30039 0.30158 0.31127 0.31572 0.32498 0.32651 0.34088 0.35443 0.36063 0.37563 0.38421 0.39812 0.41449 0.42508 0.44555 0.46225 0.47270 0.48172 0.49583 0.50313 0.51086 0.51734 0.53123 0.53891 0.55069 0.55301 0.56328 0.57098 0.58685 0.58820 0.60562 0.61636 0.62652 0.63541 0.66263 0.67128 0.68109 0.68913 0.77382 0.90189 0.92822 0.95781 0.96036 0.97085 0.97834 0.98446 0.99862 1.00482 1.03012 1.03918 1.04554 1.05343 1.06390 1.06896 1.08117 1.08276 1.09323 1.09868 1.12122 1.14450 1.17658 1.20588 1.21241 1.21854 1.24695 1.26309 1.27590 1.28374 1.30468 1.31912 1.33425 1.33767 1.35235 1.36464 1.36980 1.37542 1.38053 1.39221 1.39691 1.40805 1.41183 1.41616 1.43356 1.45268 1.46668 1.47442 1.48159 1.49284 1.51171 1.52929 1.55506 1.56557 1.58310 1.59277 1.60941 1.61907 1.62871 1.64206 1.67144 1.69508 1.71847 1.73766 1.74472 1.77150 1.77726 1.83475 1.85781 1.87694 1.93071 1.99576 2.01315 2.02713 2.04254 2.05756 2.08381 2.13653 2.19970 2.21882 2.22737 2.24027 2.27804 2.29071 2.30506 2.34386 2.35535 2.39996 2.42080 2.48084 2.49634 2.55877 2.59894 2.63640 2.66353 2.68010 2.69902 2.71842 2.73653 2.75772 2.77611 2.80331 2.82958 2.85584 2.92963 3.07578 3.09012 3.09863 3.10306 3.11861 3.12089 3.13336 3.15100 3.15266 3.16429 3.18013 3.19188 3.21545 3.27313 3.30760 3.32017 3.32574 3.32875 3.34204 3.36407 3.48539 3.51104 3.66301 3.68524 3.70727 3.72548 3.74596 3.77960 3.80235 3.80563 3.82518 3.83892 3.84864 3.86450 3.87932 3.88596 3.90219 3.91155 3.91724 3.93017 3.93239 3.94491 3.96206 3.96756 4.09562 4.21742 4.24224 4.36790 4.64060 4.66405 4.97293 4.99280 5.00533 5.02354 5.05023 5.09972 5.18219 5.32841 5.36786 5.37800 5.40053 5.46333 5.48432 5.55436 5.61816 5.63875 5.67537 5.69193 5.69667 5.71936 5.77395 6.29907 6.33817 6.34780 6.39443 6.41681 6.45462 6.47109 6.61323 6.64953 14.55025 49.86109 49.87381 49.90420 49.90694 49.93159 49.95529 49.97930 66.82477 66.84105 66.85022 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.770371 0.515029 0.565498 0.322474 -0.725529 0.321893 -0.823054 0.509142 0.399646 0.338918 -0.634025 0.318177 -0.642474 0.334289 0.313011 -0.756402 0.379404 0.395060 -0.728417 0.391783 0.355724 1.039036 -0.482287 -0.440127 -0.496401 -0.00000 4.6090 -0.3369 -2.7257 5.3652 -77.4947 -67.8841 -73.7934 -19.1459 -2.6305 12.1992 -4.4373 5.1733 -0.7360 -19.1459 -2.6305 12.1992 87.7559 -26.2209 -26.2287 21.0880 -15.7202 12.9576 -37.2477 0.3175 5.7696 -7.9650 -1633.6888 -923.2964 -473.8711 -153.4397 7.8945 -100.2360 78.5341 -8.0619 47.8110 -511.8025 -446.6618 -218.1087 32.7704 -61.0881 -8.2330 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF33 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0750817 RMSD=2.161e-09 Dipole=1.2093303,0.4373178,-1.6739073 Quadrupole=-9.7704537,-5.3115547,15.0820084,-6.6641429,0.2616366,9.0358021 PG=C01 [X(B1F3H14O7)] 0 0.5621680211 1.8670035575 0.165060018 0 0.1746901976 2.0593964896 1.0799541269 0 1.4889678581 1.380994196 0.2581805173 0 -1.4743507083 1.6368491106 2.1306984646 0 3.0092686149 0.3258153374 -2.4457076037 0 3.7613641641 -0.22079166 -2.7048286468 0 -1.1480507007 0.1313603162 -0.7496544379 0 -0.0840426296 1.2099801243 -0.2567044839 0 2.2418639739 -0.285634205 -2.4303646205 0 -1.7416802559 0.544449619 -1.3901561396 0 -0.749021297 2.2366547042 2.3830196091 0 -0.3342516041 1.8251026633 3.1526640822 0 1.7102157528 -1.8929172452 0.5358312032 0 1.5031882743 -1.891669459 -0.4200263682 0 0.8497446106 -1.6966782646 0.939901032 0 2.7572595601 0.6559989924 0.2806407553 0 2.4749769022 -0.2644235767 0.4937337907 0 2.9976673375 0.6055116127 -0.6740081391 0 0.8182162026 -1.3363630558 -2.0732254452 0 0.0583206526 -0.8543875482 -1.6813559686 0 0.4455525214 -1.9356367118 -2.7314514996 0 -1.8849819754 -0.4841177462 0.348484987 0 -2.5669705934 0.502860536 1.1324107295 0 -2.8368310424 -1.4119700932 -0.1143908239 0 -0.9496857412 -1.1350788396 1.1941073396 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5622,1.867,.1651;.1747,2.0594,1.08;1.489,1.381,.2582;-1.4744,1.6368,2.1307;3.0093,.3258,-2.4457;3.7614,-.2208,-2.7048;-1.1481,.1314,-.7497;-.084,1.21,-.2567;2.2419,-.2856,-2.4304;-1.7417,.5444,-1.3902;-.749,2.2367,2.383;-.3343,1.8251,3.1527;1.7102,-1.8929,.5358;1.5032,-1.8917,-.42;.8497,-1.6967,.9399;2.7573,.656,.2806;2.475,-.2644,.4937;2.9977,.6055,-.674;.8182,-1.3364,-2.0732;.0583,-.8544,-1.6814;.4456,-1.9356,-2.7315;-1.885,-.4841,.3485;-2.567,.5029,1.1324;-2.8368,-1.412,-.1144;-.9497,-1.1351,1.1941; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-BF3/ CONF33 water 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 805.7906146074 25 25 25 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) -0.0267687146 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.012020 0.000000 1.050635 1.692001 0.000000 2.839738 2.000486 3.514689 0.000000 3.896110 4.844629 3.276542 6.539506 0.000000 4.778076 5.691052 4.063118 7.365179 0.965179 0.000000 2.602692 2.968911 3.087261 3.266405 4.494187 5.296137 0.000000 1.013486 1.604714 1.663945 2.795508 3.891280 4.777821 1.593278 0.000000 3.767155 4.700501 3.251581 6.189466 0.981334 1.545450 3.806599 3.517315 0.000000 3.078240 3.474044 3.722084 3.696109 4.871705 5.709418 0.966065 2.115516 4.199964 0.000000 2.602922 1.607060 3.202451 0.974441 6.410355 7.229718 3.795410 2.909364 6.202903 4.252739 0.000000 3.119471 2.147101 3.449550 1.542621 6.690946 7.434378 4.331180 3.473438 6.500907 4.925256 0.966313 0.000000 3.948733 4.274891 3.293104 5.014411 3.936989 4.183908 3.730933 3.670892 3.415308 4.643896 5.149108 4.985111 0.000000 3.918605 4.430098 3.342229 5.274692 3.359896 3.620982 3.351175 3.488009 2.677023 4.171930 5.474721 5.473088 0.978021 0.000000 3.658266 3.818823 3.216429 4.234598 4.496262 4.892834 3.191788 3.279098 3.909953 4.143344 4.484390 4.324478 0.970666 1.521319 0.000000 2.509645 3.045996 1.461057 4.721367 2.757808 3.269559 4.072862 2.944254 2.915794 4.800465 4.383204 4.378671 2.767381 2.924764 3.099730 0.000000 2.882680 3.321914 1.932640 4.678855 3.045351 3.447825 3.850843 3.047229 2.933452 4.688658 4.496550 4.396339 1.799618 2.104105 2.211741 0.986037 0.000000 2.868284 3.627584 1.935594 5.378567 1.793679 2.321689 4.173430 3.168037 2.109542 4.793539 5.103305 5.218477 3.059966 2.921282 3.538128 0.985748 1.547131 0.000000 3.916253 4.678445 3.642718 5.636384 2.775300 3.210225 2.787877 3.255408 1.805091 3.249171 5.922905 6.215543 2.812933 1.873665 3.034757 3.642812 3.237775 3.237081 0.000000 3.327023 4.016032 3.287170 4.804904 3.268823 3.893773 1.815241 2.512272 2.377468 2.298161 5.169670 5.540896 2.953510 2.180493 2.864750 3.662645 3.304436 3.433047 0.981480 0.000000 4.781574 5.528152 4.585483 6.331602 3.430518 3.733096 3.277128 4.037295 2.457620 3.568457 6.707670 7.026669 3.503760 2.542285 3.701257 4.597093 4.160930 4.147746 0.965023 1.556197 0.000000 3.398523 3.353619 3.856207 2.800608 5.693610 6.424429 1.458695 2.545507 4.979182 2.025181 3.582226 3.949770 3.865910 3.748534 3.049394 4.780677 4.367906 5.106177 3.728040 2.834392 4.126052 0.000000 3.547980 3.153135 4.240994 1.864491 6.627874 7.436121 2.386109 2.931653 6.036554 2.654464 2.806244 3.288584 4.938621 4.970918 4.068043 5.394107 5.139831 5.851400 5.011820 4.080632 5.472750 1.433099 0.000000 4.731063 4.748274 5.162557 4.023938 6.529305 7.187869 2.374323 3.804303 5.694340 2.579634 4.889629 5.235952 4.618412 4.377133 3.844923 5.977156 5.468270 6.198772 4.147544 3.338889 4.230517 1.407544 2.300851 0.000000 3.515272 3.388499 3.626791 2.972551 5.572772 6.183172 2.328396 2.890241 4.903503 3.182214 3.580833 3.602413 2.843013 3.032235 1.902095 4.217087 3.602343 4.701181 3.720411 3.059927 4.242357 1.419016 2.302664 2.313040 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2904,1.7415,-.8906;-.4879,2.243,-.4821;1.0998,1.7196,-.221;-2.4031,1.913,-.0077;3.7647,-.0181,-1.0047;4.5864,-.3308,-.6064;-.6821,-.6688,-1.0285;-.0418,.7898,-.9964;3.1203,-.7451,-.8658;-.9389,-.88,-1.9355;-1.9188,2.7573,.0382;-1.8799,2.9778,.9782;1.3881,-.6234,2.0751;1.6466,-1.1935,1.3236;.4272,-.5451,1.9617;2.2598,1.5876,.6574;1.9739,.8847,1.287;2.9169,1.1271,.0847;1.7673,-1.8557,-.425;.8817,-1.5265,-.691;1.7823,-2.7948,-.6463;-1.7996,-.8202,-.1033;-2.8315,.1362,-.3761;-2.3648,-2.1075,-.1707;-1.3193,-.5732,1.2089; 0.8659557 0.4974419 0.4017659 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= 326 RedAO= T EigKep= 1.97D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.075081747803 -860.075081748 1 8.572788368178e+02 -3.650221695370e+03 1.127093071921e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.7841 159.28 0.0370 0.000 50 52 -0.13554 51 52 0.66649 51 54 0.12885 -859.789021351 2 Singlet-A 7.8683 157.57 0.0045 0.000 48 52 -0.17695 49 52 -0.25153 50 52 0.56972 50 53 -0.16056 50 54 0.11455 51 52 0.13674 3 Singlet-A 7.9359 156.23 0.0269 0.000 47 52 -0.17858 48 52 -0.23415 49 52 0.60260 50 52 0.16224 4 Singlet-A 8.0352 154.30 0.0901 0.000 48 52 0.58561 48 53 -0.16423 49 52 0.17067 50 52 0.24594 5 Singlet-A 8.1821 151.53 0.0959 0.000 46 52 0.20674 46 53 0.16178 47 52 0.60819 48 52 -0.11768 49 52 0.12184 6 Singlet-A 8.3180 149.05 0.0218 0.000 46 52 0.61324 46 53 0.15424 47 52 -0.22925 47 53 0.11165 7 Singlet-A 8.6301 143.67 0.0036 0.000 51 53 0.68005 8 Singlet-A 8.6498 143.34 0.0185 0.000 50 52 0.25258 50 53 0.50592 50 54 -0.31793 50 56 -0.22791 51 53 -0.10604 9 Singlet-A 8.7528 141.65 0.0289 0.000 51 52 -0.14510 51 53 0.10272 51 54 0.63968 51 55 0.18893 10 Singlet-A 8.8161 140.63 0.0137 0.000 49 52 0.10115 49 53 0.64300 50 54 -0.11971 11 Singlet-A 8.8543 140.03 0.0373 0.000 48 52 0.16585 48 53 0.54072 49 53 -0.12930 49 54 -0.12347 50 53 -0.18281 50 54 -0.22299 50 56 -0.11315 12 Singlet-A 8.8735 139.72 0.0516 0.000 45 52 0.60928 49 54 -0.23999 50 53 0.12607 50 54 0.15884 13 Singlet-A 8.9053 139.23 0.0080 0.000 45 52 0.31618 47 54 -0.12124 49 53 -0.14680 49 54 0.46991 49 55 0.16264 50 53 -0.15278 50 54 -0.22792 14 Singlet-A 8.9280 138.87 0.0014 0.000 48 53 0.30814 48 54 -0.24149 49 54 0.27123 50 53 0.29473 50 54 0.35837 15 Singlet-A 8.9614 138.35 0.0044 0.000 47 53 -0.10912 50 54 0.11124 51 54 -0.19097 51 55 0.62219 16 Singlet-A 8.9730 138.18 0.0111 0.000 46 52 -0.22977 46 53 0.27539 46 54 0.10211 47 53 0.53979 51 55 0.14939 17 Singlet-A 9.0578 136.88 0.0163 0.000 48 53 0.15123 48 54 0.59255 48 56 0.12767 49 54 0.18368 50 53 0.12768 50 55 -0.12600 18 Singlet-A 9.0784 136.57 0.0061 0.000 44 52 0.68858 19 Singlet-A 9.0942 136.33 0.0140 0.000 46 53 0.47361 47 53 -0.34258 47 54 0.29716 20 Singlet-A 9.1080 136.13 0.0028 0.000 47 55 -0.17409 48 55 -0.14429 49 54 -0.21736 49 55 0.58210 50 55 -0.15194 PT3501.300S Tue Apr 25 16:40:17 2023 -24.64706 -24.64523 -24.64027 -19.17572 -19.14263 -19.13340 -19.13326 -19.12930 -19.12590 -19.12210 -6.85844 -1.19922 -1.15695 -1.15319 -1.08053 -1.03093 -1.02746 -1.02319 -1.01210 -1.01158 -1.00190 -0.58019 -0.57658 -0.57114 -0.54991 -0.54525 -0.53699 -0.53338 -0.52942 -0.52058 -0.50218 -0.49740 -0.44468 -0.43361 -0.42483 -0.42059 -0.41596 -0.41187 -0.41077 -0.40606 -0.39168 -0.38860 -0.37921 -0.37132 -0.36471 -0.34185 -0.33589 -0.33200 -0.33034 -0.32359 -0.32066 -0.00579 0.02002 0.02539 0.03213 0.05541 0.07308 0.08045 0.09393 0.10095 0.11130 0.12308 0.13290 0.13415 0.14268 0.14615 0.15328 0.16079 0.16728 0.17217 0.17917 0.18149 0.19337 0.19491 0.20205 0.20404 0.21435 0.22440 0.22820 0.23168 0.24022 0.24288 0.24962 0.25288 0.25819 0.26137 0.26502 0.27270 0.27685 0.27874 0.28574 0.28904 0.30039 0.30158 0.31127 0.31572 0.32498 0.32651 0.34088 0.35443 0.36063 0.37563 0.38421 0.39812 0.41449 0.42508 0.44555 0.46225 0.47270 0.48172 0.49583 0.50313 0.51086 0.51734 0.53123 0.53891 0.55069 0.55301 0.56328 0.57098 0.58685 0.58820 0.60562 0.61636 0.62652 0.63541 0.66263 0.67128 0.68109 0.68913 0.77382 0.90189 0.92822 0.95781 0.96036 0.97085 0.97834 0.98446 0.99862 1.00482 1.03012 1.03918 1.04554 1.05343 1.06390 1.06896 1.08117 1.08276 1.09323 1.09868 1.12122 1.14450 1.17658 1.20588 1.21241 1.21854 1.24695 1.26309 1.27590 1.28374 1.30468 1.31912 1.33425 1.33767 1.35235 1.36464 1.36980 1.37542 1.38053 1.39221 1.39691 1.40805 1.41183 1.41616 1.43356 1.45268 1.46668 1.47442 1.48159 1.49284 1.51171 1.52929 1.55506 1.56557 1.58310 1.59277 1.60941 1.61907 1.62871 1.64206 1.67144 1.69508 1.71847 1.73766 1.74472 1.77150 1.77726 1.83475 1.85781 1.87694 1.93071 1.99576 2.01315 2.02713 2.04254 2.05756 2.08381 2.13653 2.19970 2.21882 2.22737 2.24027 2.27804 2.29071 2.30506 2.34386 2.35535 2.39996 2.42080 2.48084 2.49634 2.55877 2.59894 2.63640 2.66353 2.68010 2.69902 2.71842 2.73653 2.75772 2.77611 2.80331 2.82958 2.85584 2.92963 3.07578 3.09012 3.09863 3.10306 3.11861 3.12089 3.13336 3.15100 3.15266 3.16429 3.18013 3.19188 3.21545 3.27313 3.30760 3.32017 3.32574 3.32875 3.34204 3.36407 3.48539 3.51104 3.66301 3.68524 3.70727 3.72548 3.74596 3.77960 3.80235 3.80563 3.82518 3.83892 3.84864 3.86450 3.87932 3.88596 3.90219 3.91155 3.91724 3.93017 3.93239 3.94491 3.96206 3.96756 4.09562 4.21742 4.24224 4.36790 4.64060 4.66405 4.97293 4.99280 5.00533 5.02354 5.05023 5.09972 5.18219 5.32841 5.36786 5.37800 5.40053 5.46333 5.48432 5.55436 5.61816 5.63875 5.67537 5.69193 5.69667 5.71936 5.77395 6.29907 6.33817 6.34780 6.39443 6.41681 6.45462 6.47109 6.61323 6.64953 14.55025 49.86109 49.87381 49.90420 49.90694 49.93159 49.95529 49.97930 66.82477 66.84105 66.85022 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.770371 0.515029 0.565498 0.322474 -0.725529 0.321893 -0.823054 0.509142 0.399646 0.338918 -0.634025 0.318177 -0.642474 0.334289 0.313011 -0.756402 0.379404 0.395060 -0.728417 0.391783 0.355724 1.039036 -0.482287 -0.440127 -0.496401 -0.00000 4.6090 -0.3369 -2.7257 5.3652 -77.4947 -67.8841 -73.7934 -19.1459 -2.6305 12.1992 -4.4373 5.1733 -0.7360 -19.1459 -2.6305 12.1992 87.7559 -26.2209 -26.2287 21.0880 -15.7202 12.9576 -37.2477 0.3175 5.7696 -7.9650 -1633.6888 -923.2964 -473.8711 -153.4397 7.8945 -100.2360 78.5341 -8.0619 47.8110 -511.8025 -446.6618 -218.1087 32.7704 -61.0881 -8.2330 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF33 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0750817 RMSD=2.161e-09 PG=C01 [X(B1F3H14O7)] 0 0.5621680211 1.8670035575 0.165060018 0 0.1746901976 2.0593964896 1.0799541269 0 1.4889678581 1.380994196 0.2581805173 0 -1.4743507083 1.6368491106 2.1306984646 0 3.0092686149 0.3258153374 -2.4457076037 0 3.7613641641 -0.22079166 -2.7048286468 0 -1.1480507007 0.1313603162 -0.7496544379 0 -0.0840426296 1.2099801243 -0.2567044839 0 2.2418639739 -0.285634205 -2.4303646205 0 -1.7416802559 0.544449619 -1.3901561396 0 -0.749021297 2.2366547042 2.3830196091 0 -0.3342516041 1.8251026633 3.1526640822 0 1.7102157528 -1.8929172452 0.5358312032 0 1.5031882743 -1.891669459 -0.4200263682 0 0.8497446106 -1.6966782646 0.939901032 0 2.7572595601 0.6559989924 0.2806407553 0 2.4749769022 -0.2644235767 0.4937337907 0 2.9976673375 0.6055116127 -0.6740081391 0 0.8182162026 -1.3363630558 -2.0732254452 0 0.0583206526 -0.8543875482 -1.6813559686 0 0.4455525214 -1.9356367118 -2.7314514996 0 -1.8849819754 -0.4841177462 0.348484987 0 -2.5669705934 0.502860536 1.1324107295 0 -2.8368310424 -1.4119700932 -0.1143908239 0 -0.9496857412 -1.1350788396 1.1941073396 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5622,1.867,.1651;.1747,2.0594,1.08;1.489,1.381,.2582;-1.4744,1.6368,2.1307;3.0093,.3258,-2.4457;3.7614,-.2208,-2.7048;-1.1481,.1314,-.7497;-.084,1.21,-.2567;2.2419,-.2856,-2.4304;-1.7417,.5444,-1.3902;-.749,2.2367,2.383;-.3343,1.8251,3.1527;1.7102,-1.8929,.5358;1.5032,-1.8917,-.42;.8497,-1.6967,.9399;2.7573,.656,.2806;2.475,-.2644,.4937;2.9977,.6055,-.674;.8182,-1.3364,-2.0732;.0583,-.8544,-1.6814;.4456,-1.9356,-2.7315;-1.885,-.4841,.3485;-2.567,.5029,1.1324;-2.8368,-1.412,-.1144;-.9497,-1.1351,1.1941; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-BF3/ CONF33 water 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 805.7906146074 25 25 25 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) -0.0267687146 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.012020 0.000000 1.050635 1.692001 0.000000 2.839738 2.000486 3.514689 0.000000 3.896110 4.844629 3.276542 6.539506 0.000000 4.778076 5.691052 4.063118 7.365179 0.965179 0.000000 2.602692 2.968911 3.087261 3.266405 4.494187 5.296137 0.000000 1.013486 1.604714 1.663945 2.795508 3.891280 4.777821 1.593278 0.000000 3.767155 4.700501 3.251581 6.189466 0.981334 1.545450 3.806599 3.517315 0.000000 3.078240 3.474044 3.722084 3.696109 4.871705 5.709418 0.966065 2.115516 4.199964 0.000000 2.602922 1.607060 3.202451 0.974441 6.410355 7.229718 3.795410 2.909364 6.202903 4.252739 0.000000 3.119471 2.147101 3.449550 1.542621 6.690946 7.434378 4.331180 3.473438 6.500907 4.925256 0.966313 0.000000 3.948733 4.274891 3.293104 5.014411 3.936989 4.183908 3.730933 3.670892 3.415308 4.643896 5.149108 4.985111 0.000000 3.918605 4.430098 3.342229 5.274692 3.359896 3.620982 3.351175 3.488009 2.677023 4.171930 5.474721 5.473088 0.978021 0.000000 3.658266 3.818823 3.216429 4.234598 4.496262 4.892834 3.191788 3.279098 3.909953 4.143344 4.484390 4.324478 0.970666 1.521319 0.000000 2.509645 3.045996 1.461057 4.721367 2.757808 3.269559 4.072862 2.944254 2.915794 4.800465 4.383204 4.378671 2.767381 2.924764 3.099730 0.000000 2.882680 3.321914 1.932640 4.678855 3.045351 3.447825 3.850843 3.047229 2.933452 4.688658 4.496550 4.396339 1.799618 2.104105 2.211741 0.986037 0.000000 2.868284 3.627584 1.935594 5.378567 1.793679 2.321689 4.173430 3.168037 2.109542 4.793539 5.103305 5.218477 3.059966 2.921282 3.538128 0.985748 1.547131 0.000000 3.916253 4.678445 3.642718 5.636384 2.775300 3.210225 2.787877 3.255408 1.805091 3.249171 5.922905 6.215543 2.812933 1.873665 3.034757 3.642812 3.237775 3.237081 0.000000 3.327023 4.016032 3.287170 4.804904 3.268823 3.893773 1.815241 2.512272 2.377468 2.298161 5.169670 5.540896 2.953510 2.180493 2.864750 3.662645 3.304436 3.433047 0.981480 0.000000 4.781574 5.528152 4.585483 6.331602 3.430518 3.733096 3.277128 4.037295 2.457620 3.568457 6.707670 7.026669 3.503760 2.542285 3.701257 4.597093 4.160930 4.147746 0.965023 1.556197 0.000000 3.398523 3.353619 3.856207 2.800608 5.693610 6.424429 1.458695 2.545507 4.979182 2.025181 3.582226 3.949770 3.865910 3.748534 3.049394 4.780677 4.367906 5.106177 3.728040 2.834392 4.126052 0.000000 3.547980 3.153135 4.240994 1.864491 6.627874 7.436121 2.386109 2.931653 6.036554 2.654464 2.806244 3.288584 4.938621 4.970918 4.068043 5.394107 5.139831 5.851400 5.011820 4.080632 5.472750 1.433099 0.000000 4.731063 4.748274 5.162557 4.023938 6.529305 7.187869 2.374323 3.804303 5.694340 2.579634 4.889629 5.235952 4.618412 4.377133 3.844923 5.977156 5.468270 6.198772 4.147544 3.338889 4.230517 1.407544 2.300851 0.000000 3.515272 3.388499 3.626791 2.972551 5.572772 6.183172 2.328396 2.890241 4.903503 3.182214 3.580833 3.602413 2.843013 3.032235 1.902095 4.217087 3.602343 4.701181 3.720411 3.059927 4.242357 1.419016 2.302664 2.313040 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2904,1.7415,-.8906;-.4879,2.243,-.4821;1.0998,1.7196,-.221;-2.4031,1.913,-.0077;3.7647,-.0181,-1.0047;4.5864,-.3308,-.6064;-.6821,-.6688,-1.0285;-.0418,.7898,-.9964;3.1203,-.7451,-.8658;-.9389,-.88,-1.9355;-1.9188,2.7573,.0382;-1.8799,2.9778,.9782;1.3881,-.6234,2.0751;1.6466,-1.1935,1.3236;.4272,-.5451,1.9617;2.2598,1.5876,.6574;1.9739,.8847,1.287;2.9169,1.1271,.0847;1.7673,-1.8557,-.425;.8817,-1.5265,-.691;1.7823,-2.7948,-.6463;-1.7996,-.8202,-.1033;-2.8315,.1362,-.3761;-2.3648,-2.1075,-.1707;-1.3193,-.5732,1.2089; 0.8659557 0.4974419 0.4017659 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= 555 RedAO= T EigKep= 4.70D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 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= 621 621 621 621 621 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.080419459883 -860.115325107073 -0.034905647191 -860.115483282909 -0.000158175836 -860.115635860180 -0.000152577271 -860.115644195933 -0.000008335754 -860.115645068232 -0.000000872298 -860.115645091481 -0.000000023250 -860.115645101270 -0.000000009789 -860.115645101315 -0.000000000045 -860.115645101356 -0.000000000041 -860.115645101 10 8.571630888897e+02 -3.650509416926e+03 1.127455978052e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 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. PT1640.300S Tue Apr 25 16:43:43 2023 -24.64517 -24.64341 -24.63847 -19.17512 -19.14225 -19.13306 -19.13124 -19.12899 -19.12574 -19.12187 -6.84826 -1.19551 -1.15399 -1.15021 -1.07939 -1.02971 -1.02630 -1.02157 -1.01092 -1.00968 -1.00069 -0.57700 -0.57529 -0.56983 -0.54823 -0.54407 -0.53578 -0.53151 -0.52808 -0.51843 -0.49931 -0.49457 -0.44363 -0.43326 -0.42410 -0.42017 -0.41475 -0.41166 -0.41079 -0.40558 -0.39138 -0.38785 -0.37884 -0.37054 -0.36369 -0.34197 -0.33581 -0.33210 -0.32989 -0.32382 -0.32086 -0.00630 0.01918 0.02484 0.03158 0.05402 0.07092 0.07899 0.09084 0.09880 0.10769 0.12148 0.13039 0.13181 0.13940 0.14411 0.15009 0.15878 0.16334 0.16716 0.17484 0.17936 0.18885 0.19029 0.19670 0.20221 0.20785 0.22109 0.22313 0.22661 0.23107 0.23511 0.23940 0.24621 0.24818 0.25392 0.25903 0.26203 0.26773 0.27559 0.27828 0.28397 0.28608 0.29671 0.30068 0.30878 0.31415 0.31598 0.32721 0.33792 0.35377 0.36462 0.37921 0.39148 0.39878 0.40317 0.41922 0.42626 0.43889 0.45315 0.45832 0.46792 0.47340 0.48836 0.49554 0.50007 0.50944 0.52317 0.52454 0.52814 0.53511 0.54436 0.55129 0.56710 0.57279 0.57464 0.59072 0.59928 0.60067 0.61727 0.62794 0.63231 0.63440 0.64962 0.65271 0.66339 0.67952 0.68476 0.69683 0.70494 0.72840 0.73893 0.74450 0.75294 0.76900 0.78351 0.79403 0.81059 0.82020 0.83603 0.83776 0.85475 0.86665 0.87889 0.88417 0.89617 0.90749 0.91590 0.92767 0.93160 0.93834 0.95804 0.96451 0.96634 0.96981 0.98345 0.99323 1.00186 1.01185 1.02022 1.02616 1.02921 1.03882 1.04926 1.05929 1.07481 1.08317 1.09024 1.09852 1.11027 1.11702 1.12251 1.13491 1.13631 1.14570 1.15019 1.16219 1.16986 1.18755 1.20183 1.20270 1.20480 1.21170 1.22409 1.22880 1.24314 1.25433 1.27103 1.28370 1.28926 1.29920 1.30858 1.32378 1.32965 1.33506 1.34000 1.34559 1.35214 1.35774 1.36988 1.37804 1.38988 1.39907 1.40182 1.42044 1.42143 1.42807 1.44710 1.46005 1.46471 1.47942 1.49184 1.50578 1.50983 1.52139 1.52935 1.53490 1.54371 1.55947 1.58769 1.60026 1.60515 1.62134 1.62681 1.63724 1.64326 1.66187 1.67525 1.67547 1.69464 1.70731 1.72129 1.75900 1.76652 1.79669 1.81354 1.81700 1.83461 1.84168 1.89689 1.90856 1.92270 1.93021 1.95099 1.96819 2.00447 2.01988 2.05898 2.08439 2.09805 2.14277 2.18846 2.21470 2.22240 2.23252 2.24607 2.26556 2.28911 2.29471 2.32039 2.33217 2.39699 2.42979 2.52106 2.55722 2.62330 2.66626 2.71235 2.72686 2.73589 2.74234 2.75295 2.77773 2.79569 2.80466 2.81721 2.82577 2.85211 2.86979 2.92654 2.95063 2.96401 2.98900 3.07018 3.09371 3.13091 3.13264 3.17471 3.19343 3.21408 3.23871 3.25389 3.26797 3.27855 3.30252 3.31888 3.32655 3.33441 3.34235 3.36556 3.39665 3.40291 3.41451 3.43161 3.43962 3.45554 3.45646 3.46198 3.49288 3.50026 3.51265 3.52563 3.53344 3.53892 3.56575 3.58154 3.59334 3.61953 3.62929 3.66086 3.71435 3.78010 3.82943 3.86763 3.91104 3.94251 3.96725 3.99914 4.02402 4.02636 4.04417 4.05243 4.10739 4.11516 4.13679 4.14319 4.15783 4.18143 4.18758 4.21225 4.24044 4.26727 4.28478 4.29588 4.32657 4.33932 4.35108 4.36730 4.42765 4.45142 4.61286 4.63347 4.63815 4.64764 4.65682 4.66488 4.66563 4.67754 4.69288 4.72420 4.73922 4.74597 4.75569 4.76662 4.77074 4.81962 4.82604 4.85743 4.87555 4.87733 4.88130 4.89594 4.90971 4.91401 4.93023 4.95729 4.97518 5.01839 5.02510 5.03275 5.03466 5.03766 5.08537 5.09060 5.11064 5.14607 5.15570 5.16113 5.18326 5.19303 5.20581 5.22327 5.23569 5.25330 5.26666 5.27356 5.28595 5.31313 5.31846 5.33538 5.34037 5.35281 5.36810 5.37105 5.38233 5.39395 5.41801 5.43073 5.44370 5.44883 5.45930 5.47001 5.48806 5.50573 5.51388 5.54463 5.56058 5.56549 5.57414 5.59881 5.60498 5.61187 5.62175 5.63166 5.65496 5.67983 5.70509 5.72369 5.74725 5.77524 5.77971 5.79850 5.81254 5.82704 5.85936 5.88985 5.91996 5.95081 5.96497 6.12296 6.38863 6.45518 6.46757 6.51817 6.53410 6.59097 6.64821 6.65393 6.65955 6.66793 6.67663 6.71269 6.72164 6.73651 6.73686 6.78373 6.82958 6.86632 6.87782 6.90958 6.93775 6.94757 6.96909 6.99022 6.99746 7.01090 7.02430 7.03156 7.05862 7.06439 7.07806 7.10879 7.12922 7.14411 7.17555 7.23690 7.33538 7.36312 7.39041 7.42311 7.43784 7.65566 8.04028 8.07065 14.35523 14.36884 14.37379 14.38174 14.38769 14.39084 14.39380 14.40009 14.41620 14.42422 14.43781 14.43997 14.45560 14.45855 14.46494 14.47578 14.48124 14.50476 14.51202 14.55109 14.59637 14.66867 14.67239 14.67431 14.68100 14.68428 14.69478 14.82444 14.92680 14.99290 15.05356 15.06103 15.06668 15.07825 15.10054 16.00462 19.32953 19.34662 19.36443 19.36770 19.38654 19.40214 19.40862 19.41124 19.44893 19.47006 19.53153 19.54860 19.57725 19.62067 19.65023 49.99790 50.00462 50.02943 50.04633 50.05540 50.08343 50.16720 66.99178 67.05746 67.07466 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.947245 0.588612 0.696156 0.376035 -0.776232 0.292630 -1.065788 0.646355 0.462037 0.324706 -0.692551 0.286426 -0.708351 0.361979 0.335585 -0.859113 0.405970 0.435371 -0.736126 0.472109 0.309845 1.274711 -0.474129 -0.490428 -0.518565 -0.00000 4.6782 -0.0166 -2.7412 5.4222 -76.7474 -66.9611 -72.9374 -18.6368 -2.4448 11.7244 -4.5321 5.2542 -0.7221 -18.6368 -2.4448 11.7244 87.2928 -22.8305 -25.1170 20.8862 -14.0411 12.2359 -35.5845 0.8570 5.1584 -7.8717 -1627.4562 -911.4619 -467.3256 -146.5270 7.0006 -100.4119 75.8957 -6.5093 45.9784 -506.7880 -441.3974 -216.7761 29.9488 -58.5245 -7.3577 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF33water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1156451 RMSD=2.250e-09 Dipole=1.2735314,0.537907,-1.6246909 Quadrupole=-9.5913829,-4.957641,14.549024,-6.4885694,0.3423863,8.8533994 PG=C01 [X(B1F3H14O7)] 0 0.5621680211 1.8670035575 0.165060018 0 0.1746901976 2.0593964896 1.0799541269 0 1.4889678581 1.380994196 0.2581805173 0 -1.4743507083 1.6368491106 2.1306984646 0 3.0092686149 0.3258153374 -2.4457076037 0 3.7613641641 -0.22079166 -2.7048286468 0 -1.1480507007 0.1313603162 -0.7496544379 0 -0.0840426296 1.2099801243 -0.2567044839 0 2.2418639739 -0.285634205 -2.4303646205 0 -1.7416802559 0.544449619 -1.3901561396 0 -0.749021297 2.2366547042 2.3830196091 0 -0.3342516041 1.8251026633 3.1526640822 0 1.7102157528 -1.8929172452 0.5358312032 0 1.5031882743 -1.891669459 -0.4200263682 0 0.8497446106 -1.6966782646 0.939901032 0 2.7572595601 0.6559989924 0.2806407553 0 2.4749769022 -0.2644235767 0.4937337907 0 2.9976673375 0.6055116127 -0.6740081391 0 0.8182162026 -1.3363630558 -2.0732254452 0 0.0583206526 -0.8543875482 -1.6813559686 0 0.4455525214 -1.9356367118 -2.7314514996 0 -1.8849819754 -0.4841177462 0.348484987 0 -2.5669705934 0.502860536 1.1324107295 0 -2.8368310424 -1.4119700932 -0.1143908239 0 -0.9496857412 -1.1350788396 1.1941073396