Gaussian 16 GINC-CIBELES2-061 LAMSABHI Optimization 9Agua-BF3 CONF12 gas EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2179,-1.7807,-.0991;.8361,-2.5904,-.4663;-1.4429,-2.4251,-.1709;-.0207,-1.2876,1.2012;-.2765,-.632,-1.0824;-.9993,.061,-.8751;.5726,-.1085,-1.3565;-.5282,3.7865,-1.8312;3.918,1.4644,.624;1.5581,2.2263,1.3148;1.5932,.9107,-1.735;2.2162,1.029,-.9889;-2.0317,1.1113,-.5095;-1.9188,1.1954,.4861;1.0936,1.7433,-1.792;-2.8615,.6121,-.6746;3.0232,1.1215,.5799;3.0683,.1764,.8707;-.2486,3.0306,-1.3124;-1.0427,2.4843,-1.154;.7714,2.7686,1.4712;.5218,3.1039,.6005;-3.8959,-.8328,-.8598;-4.4548,-1.0172,-.1024;-3.2315,-1.5325,-.8546;-1.4256,1.2698,2.0086;-.6265,1.8436,1.9559;-1.0832,.3871,2.1797;3.0451,-1.4541,1.2567;2.3421,-1.5704,1.9026;2.7263,-1.9577,.4987; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212068/Gau-10050.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212068/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF12/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-BF3 CONF12 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 13 14 15 16 17 18 19 21 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 20 26 19 23 18 29 20 22 27 24 25 27 28 30 31 1.3789 1.3861 1.4046 1.5132 1.0225 1.0345 1.5174 1.4912 0.9585 0.9593 0.9682 0.9792 0.9727 1.7666 1.0055 0.9824 1.8107 1.6021 1.9205 1.7866 0.9899 1.6757 0.9768 0.9659 1.7449 0.9592 0.9649 0.9852 0.9622 0.9618 0.9642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 6 7 7 12 6 6 6 14 14 16 11 13 9 9 12 8 8 15 13 10 10 22 16 16 24 14 14 27 18 18 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 13 13 13 15 16 17 17 17 19 19 19 20 21 21 21 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 20 16 20 20 19 23 12 18 18 15 20 20 19 22 27 27 24 25 25 27 28 28 30 31 31 112.8764 110.2026 107.6005 109.59 106.5594 109.9079 114.212 121.6337 106.9168 108.9404 104.3834 105.5467 102.717 100.5103 93.8724 107.6848 103.1613 141.8917 156.6473 156.5574 119.0523 106.5724 103.4009 126.6782 106.9524 103.5217 157.7925 104.9975 113.5112 103.1428 114.2668 100.7898 104.9287 103.0597 103.6458 104.7862 106.4074 109.3718 102.8891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 5 5 11 13 17 21 5 5 11 13 17 21 6 7 12 14 18 27 6 7 12 14 18 27 13 11 17 26 29 26 13 11 17 26 29 26 10 20 1 1 5 2 10 20 1 1 5 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 177.3789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 167.1434 168.588 172.2495 175.1003 171.5831 180.9631 180.5457 186.8028 171.2265 178.5963 190.3786 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 3 3 4 4 1 1 6 6 1 1 1 7 7 7 7 7 15 15 7 12 6 6 16 16 20 20 6 14 20 6 14 16 11 11 13 13 9 9 12 12 8 15 10 10 22 22 16 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 15 15 16 16 17 17 17 17 19 19 21 21 21 21 23 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 17 17 17 17 15 15 26 26 26 26 26 26 16 16 16 20 20 20 19 19 23 23 29 29 29 29 20 20 26 26 26 26 24 6 7 6 7 6 7 12 15 12 15 14 16 20 14 16 20 9 18 9 18 19 19 27 28 27 28 27 28 23 23 23 19 19 19 8 20 24 25 30 31 30 31 13 13 14 28 14 28 25 -177.0969 -46.4249 61.5836 -167.7444 -57.0828 73.5891 -30.692 -141.1712 99.7469 -10.7323 42.0598 -68.929 146.3046 -94.3348 154.6764 9.91 159.168 40.0977 -92.5294 148.4004 35.752 -79.0294 79.2847 -28.1889 -176.2482 76.2782 -15.8542 -123.3279 23.6896 -83.417 134.0446 -44.7904 59.2389 -157.2821 -165.8267 -42.2514 102.7522 -9.1847 131.6129 -118.6881 -102.5924 7.1066 -178.0699 46.241 -92.338 13.1884 18.1901 123.7164 -109.4339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 407 A 394 A 612 407 1092.2686634065 31 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= 394 RedAO= T EigKep= 1.78D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 40 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00159 0.00163 0.00365 0.00443 0.00584 0.00688 0.00839 0.00982 0.01169 0.01424 0.01554 0.01935 0.02155 0.02367 0.02584 0.02808 0.02921 0.03396 0.03839 0.03977 0.04242 0.04673 0.04768 0.04881 0.04994 0.05429 0.05551 0.05720 0.05974 0.06147 0.06374 0.06677 0.06995 0.07340 0.07663 0.08007 0.08178 0.08892 0.09462 0.09657 0.10605 0.11092 0.11503 0.11793 0.12368 0.12813 0.13096 0.13751 0.14357 0.14742 0.15122 0.16338 0.17255 0.17737 0.18900 0.22582 0.24785 0.25703 0.27315 0.30406 0.33819 0.37608 0.38719 0.43731 0.45411 0.47239 0.47691 0.49813 0.50071 0.51045 0.51300 0.52061 0.52236 0.54232 0.54491 0.54616 0.54797 0.54957 0.55518 0.55770 0.55943 0.56642 0.59813 1.27932 1.79457 3.37626 -6.17820451e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 2.60804 2.63337 2.70317 2.85402 1.92369 1.93925 2.93999 2.88840 1.81793 1.81824 1.83815 1.84966 1.84192 3.41701 1.89515 1.85154 3.42215 3.10646 3.60259 3.44143 1.87536 3.19641 1.85435 1.83344 3.37796 1.81643 1.83507 1.85946 1.82680 1.83396 1.82488 1.99309 1.91448 1.88543 1.90533 1.86543 1.89746 1.99122 2.08494 1.87758 1.96991 1.81704 1.85432 1.78149 1.76319 1.61752 1.87091 1.82318 2.47443 2.72634 2.63063 2.19447 1.86973 1.79538 2.22019 1.87040 1.88742 2.70925 1.84295 2.01746 1.83271 2.29352 1.84609 1.86157 1.80324 1.80127 1.83209 1.86570 2.00418 1.79195 3.08988 2.91310 2.91310 2.95170 2.96994 2.99093 3.16609 3.17671 3.28794 2.97219 3.16530 3.37663 -3.05718 -0.80169 1.07383 -2.95387 -0.98070 1.27479 -0.51359 -2.48063 1.75178 -0.21526 0.76013 -1.16653 2.59688 -1.57162 2.78491 0.26514 2.73602 0.57753 -1.64243 2.48227 0.50515 -1.57841 1.39198 -0.48113 -3.08008 1.32999 -0.24019 -2.11330 0.34666 -1.51140 2.24765 -0.79363 1.00748 -2.74206 -2.85977 -0.59614 2.38791 0.11439 2.65395 -1.69324 -1.28388 0.65210 -3.07405 0.76385 -1.76084 0.06640 0.20596 2.03320 -2.26818 -0.00005 -0.00000 0.00000 0.00004 0.00002 0.00000 0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00004 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00002 -0.00000 0.00001 0.00002 -0.00003 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00006 0.00002 -0.00003 0.00001 -0.00001 -0.00003 -0.00000 -0.00004 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00005 0.00004 -0.00014 0.00005 0.00002 0.00002 -0.00011 -0.00007 0.00001 0.00000 0.00000 0.00004 0.00002 -0.00030 0.00003 0.00001 -0.00026 -0.00005 0.00001 0.00013 -0.00000 0.00003 0.00002 0.00001 0.00010 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00005 0.00005 -0.00002 0.00005 -0.00001 -0.00002 0.00005 0.00001 -0.00003 -0.00006 0.00011 0.00001 -0.00007 -0.00005 0.00013 -0.00012 -0.00009 0.00018 -0.00014 0.00004 -0.00014 0.00001 0.00010 0.00003 -0.00001 -0.00004 -0.00000 -0.00002 0.00002 -0.00002 -0.00033 0.00004 -0.00006 -0.00004 -0.00009 0.00001 -0.00011 0.00002 0.00001 -0.00017 0.00004 0.00003 0.00015 -0.00009 -0.00003 0.00001 0.00005 -0.00006 0.00012 -0.00001 -0.00002 -0.00013 -0.00011 -0.00004 -0.00003 -0.00008 -0.00007 0.00011 0.00004 0.00018 0.00011 -0.00002 0.00014 -0.00010 0.00002 0.00017 -0.00007 0.00000 -0.00001 0.00013 0.00012 0.00004 0.00005 0.00007 0.00008 0.00000 0.00001 -0.00006 -0.00006 0.00032 0.00045 0.00059 -0.00012 -0.00017 -0.00031 -0.00013 -0.00017 -0.00105 -0.00065 -0.00008 -0.00014 -0.00019 -0.00025 0.00017 0.00018 0.00001 -0.00009 -0.00001 -0.00012 0.00038 -0.00011 -0.00002 0.00008 0.00009 0.00001 0.00003 0.00005 -0.00008 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00014 0.00001 -0.00001 0.00011 -0.00003 0.00009 0.00002 0.00001 0.00003 -0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00004 0.00000 0.00003 -0.00003 -0.00002 -0.00003 -0.00005 0.00004 -0.00002 0.00003 0.00012 0.00000 -0.00004 0.00001 0.00002 0.00003 -0.00001 -0.00002 -0.00009 -0.00005 0.00003 -0.00007 -0.00001 0.00006 -0.00000 0.00001 0.00001 0.00003 0.00005 -0.00014 0.00009 0.00004 -0.00000 -0.00001 0.00000 -0.00003 -0.00011 0.00004 -0.00002 0.00003 0.00002 -0.00000 0.00007 0.00013 0.00002 -0.00005 -0.00005 0.00015 -0.00011 -0.00028 -0.00011 0.00005 0.00001 -0.00000 -0.00004 0.00006 0.00002 0.00013 0.00005 0.00006 -0.00003 -0.00001 -0.00004 -0.00002 -0.00003 -0.00005 -0.00003 -0.00029 -0.00023 -0.00017 -0.00011 -0.00019 -0.00028 0.00007 0.00010 0.00010 0.00013 0.00006 0.00009 0.00013 0.00016 0.00017 0.00003 -0.00002 -0.00001 0.00018 0.00024 0.00015 -0.00000 -0.00006 -0.00010 -0.00017 -0.00020 0.00005 -0.00003 0.00004 0.00005 0.00003 0.00004 -0.00017 -0.00006 0.00002 -0.00006 0.00014 0.00002 0.00005 -0.00006 -0.00015 0.00001 0.00001 -0.00000 0.00004 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-0.00008 0.00021 2.60798 2.63339 2.70311 2.85416 1.92371 1.93930 2.93993 2.88826 1.81794 1.81825 1.83814 1.84971 1.84193 3.41657 1.89520 1.85154 3.42200 3.10638 3.60269 3.44158 1.87536 3.19648 1.85435 1.83346 3.37804 1.81644 1.83508 1.85945 1.82681 1.83397 1.82488 1.99308 1.91454 1.88544 1.90535 1.86539 1.89742 1.99121 2.08499 1.87753 1.96988 1.81727 1.85433 1.78138 1.76315 1.61767 1.87082 1.82309 2.47459 2.72611 2.63063 2.19436 1.86967 1.79547 2.22028 1.87039 1.88738 2.70926 1.84296 2.01753 1.83255 2.29329 1.84616 1.86150 1.80318 1.80118 1.83207 1.86548 2.00424 1.79194 3.08974 2.91316 2.91312 2.95192 2.96998 2.99093 3.16605 3.17671 3.28803 2.97220 3.16501 3.37650 -3.05725 -0.80179 1.07379 -2.95394 -0.98072 1.27474 -0.51335 -2.48054 1.75201 -0.21517 0.76010 -1.16642 2.59676 -1.57163 2.78504 0.26504 2.73572 0.57728 -1.64247 2.48227 0.50500 -1.57864 1.39212 -0.48095 -3.07999 1.33013 -0.24020 -2.11327 0.34711 -1.51078 2.24841 -0.79372 1.00729 -2.74238 -2.85973 -0.59606 2.38701 0.11374 2.65381 -1.69349 -1.28424 0.65165 -3.07383 0.76400 -1.76078 0.06636 0.20597 2.03312 -2.26797 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000013 0.001686 0.000275 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.083244e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 13 14 15 16 17 18 19 21 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 20 26 19 23 18 29 20 22 27 24 25 27 28 30 31 1.3801 1.3935 1.4305 1.5103 1.018 1.0262 1.5558 1.5285 0.962 0.9622 0.9727 0.9788 0.9747 1.8082 1.0029 0.9798 1.8109 1.6439 1.9064 1.8211 0.9924 1.6915 0.9813 0.9702 1.7875 0.9612 0.9711 0.984 0.9667 0.9705 0.9657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 6 7 7 12 6 6 6 14 14 16 11 13 9 9 12 8 8 15 13 10 10 22 16 16 24 14 14 27 18 18 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 13 13 13 15 16 17 17 17 19 19 19 20 21 21 21 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 20 16 20 20 19 23 12 18 18 15 20 20 19 22 27 27 24 25 25 27 28 28 30 31 31 114.1954 109.6918 108.0273 109.1674 106.8811 108.7167 114.0883 119.4582 107.5774 112.8675 104.1086 106.2446 102.0721 101.0235 92.6771 107.195 104.4607 141.7746 156.2079 150.7241 125.7341 107.1275 102.8677 127.2077 107.1661 108.1412 155.2285 105.5932 115.5922 105.0065 131.4088 105.7729 106.6599 103.3178 103.2051 104.9713 106.8968 114.8312 102.6709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 5 5 11 13 17 21 5 5 11 13 17 6 7 12 14 18 27 6 7 12 14 18 13 11 17 26 29 26 13 11 17 26 29 10 20 1 1 5 2 10 20 1 1 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.0372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 166.9085 166.9081 169.1197 170.1649 171.3679 181.4036 182.0121 188.3853 170.2937 181.3583 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 2 2 3 3 4 4 1 1 6 6 1 1 1 7 7 7 7 7 15 15 7 12 6 6 16 16 20 20 6 14 20 6 14 16 11 11 13 13 9 9 12 12 8 15 10 10 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 15 15 16 16 17 17 17 17 19 19 21 21 21 21 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 17 17 17 17 15 15 26 26 26 26 26 26 16 16 16 20 20 20 19 19 23 23 29 29 29 29 20 20 26 26 26 26 6 7 6 7 6 7 12 15 12 15 14 16 20 14 16 20 9 18 9 18 19 19 27 28 27 28 27 28 23 23 23 19 19 19 8 20 24 25 30 31 30 31 13 13 14 28 14 28 -175.1634 -45.9336 61.5261 -169.2442 -56.1898 73.0399 -29.4268 -142.1299 100.3695 -12.3336 43.552 -66.837 148.7904 -90.0471 159.5639 15.1913 156.7621 33.0898 -94.1042 142.2235 28.9428 -90.4362 79.7545 -27.5668 -176.4757 76.2031 -13.7621 -121.0834 19.862 -86.5968 128.7811 -45.4714 57.7243 -157.1085 -163.8529 -34.1561 136.8174 6.5539 152.0603 -97.0158 -73.5612 37.3628 -176.1298 43.7655 -100.8884 3.8047 11.8006 116.4937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0340491252 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 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2.653671 3.828310 1.547526 3.187113 2.989037 3.391336 3.101406 2.606178 4.360746 3.187604 3.804271 1.987861 2.395698 0.970215 0.000000 3.720927 4.932914 2.832151 4.245052 3.535711 2.963060 4.477784 5.841705 8.350063 6.664652 5.810746 6.412569 2.718332 3.133155 5.704784 1.821125 7.389265 7.202383 5.317567 4.384787 6.311083 6.045862 0.000000 4.442271 5.639866 3.394653 4.850976 4.438892 3.876679 5.400142 6.643905 9.168019 7.414017 6.748116 7.317849 3.495620 3.768437 6.635749 2.560482 8.206076 7.981851 6.153945 5.198109 7.012256 6.800766 0.961213 0.000000 2.955191 4.103772 1.905001 3.593164 3.071168 2.743401 4.081630 6.145332 7.953478 6.480053 5.529375 6.082306 2.975779 3.292280 5.584909 2.284929 6.996018 6.698334 5.506346 4.643263 6.253827 6.076405 0.971075 1.549875 0.000000 3.842436 5.016448 4.279957 2.896879 3.763733 3.143923 4.057679 4.727441 5.502632 3.284355 4.738426 4.684070 2.626689 1.643868 4.529012 3.143627 4.660333 4.615763 3.965117 3.466415 2.747396 3.068170 4.335318 4.805287 4.295684 0.000000 4.142372 5.167610 4.837608 3.181419 3.893360 3.355732 3.932596 4.301373 4.718727 2.375625 4.302762 4.112577 2.962091 2.101364 4.048161 3.692155 3.932530 4.033072 3.529239 3.266100 1.787537 2.243818 5.075624 5.637860 5.022207 0.983981 0.000000 3.162378 4.277135 3.642526 2.042618 3.420676 3.018962 3.789048 5.297587 5.307079 3.420840 4.639733 4.544335 2.951835 2.088742 4.630888 3.378756 4.441940 4.198545 4.446664 3.961535 3.144084 3.554080 4.263293 4.738571 4.011526 0.966700 1.547317 0.000000 3.377382 2.941680 4.631929 2.800162 4.001022 4.615708 3.704626 6.896512 3.179759 3.783194 4.002676 3.422738 5.725774 5.386499 4.720471 6.307080 2.674486 1.691468 5.963135 6.004212 4.519465 4.995352 6.906210 7.592885 6.226253 4.811818 4.536947 4.097793 0.000000 2.737685 2.627127 3.903774 1.910655 3.536129 4.046285 3.459292 6.647445 3.737182 3.682381 4.059320 3.616710 5.071856 4.664201 4.676679 5.585164 3.059214 2.181090 5.690348 5.588114 4.249583 4.742776 6.118222 6.754832 5.441390 4.041453 3.913732 3.247874 0.970492 0.000000 3.140132 2.342225 4.368219 2.971817 3.819755 4.599855 3.544759 7.125655 3.688449 4.441986 3.947428 3.520178 5.891471 5.695255 4.783515 6.399550 3.187612 2.272778 6.201940 6.214334 5.171664 5.515027 6.832097 7.540665 6.085847 5.355752 5.164142 4.610944 0.965687 1.511805 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0745,-1.5046,-.2068;-.5523,-2.6344,-.8031;-2.4599,-1.526,-.0577;-.4673,-1.3109,1.0738;-.746,-.3193,-1.0832;-1.0226,.5778,-.6895;.2048,-.2147,-1.455;.9606,3.7825,-1.5715;4.305,-.6399,-.0766;2.6959,1.0629,.8833;1.5506,.2853,-1.9795;2.3035,.0111,-1.4174;-1.3821,1.9383,-.0261;-1.0596,1.8049,.9141;1.4907,1.255,-1.9009;-2.3603,1.8848,-.0071;3.3562,-.4857,-.0337;2.9361,-1.3315,.2711;.9034,2.9126,-1.1648;-.0202,2.7985,-.8536;2.2114,1.8396,1.2123;1.9552,2.341,.4222;-3.8994,.913,-.0641;-4.7053,.9674,.457;-3.6241,-.0181,-.0548;-.2696,1.3194,2.2715;.6753,1.4906,2.0572;-.3607,.3573,2.2477;1.9679,-2.6458,.7142;1.177,-2.2816,1.1429;1.5974,-3.1441,-.0253; 0.5182708 0.4334953 0.3181604 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.72D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 6.23267042e-01 1.19045248e+00 -2.03307612e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.000726701 0.000278840 -0.002926566 0.009016057 -0.002536931 -0.001457654 -0.008922403 -0.001452882 -0.001708292 0.002184830 0.005679912 0.006793531 0.000090858 0.002524009 -0.001816536 0.001989745 -0.002053834 0.000102844 -0.002539549 -0.002997654 0.001681080 -0.000852553 0.002920857 -0.001880063 0.003147053 0.001275872 0.000607956 0.003888516 -0.001901331 -0.001005005 0.001097170 -0.000439459 -0.001427043 0.001229101 0.000830094 0.000846587 -0.000756373 0.001735075 -0.001017572 -0.001304080 0.000405604 -0.000310492 -0.000767539 0.002431238 -0.000193701 -0.000591201 0.001303952 0.000005754 -0.003529729 0.002035316 -0.000502969 0.001305093 -0.001476182 0.000972076 0.004447455 -0.001792891 0.002286446 -0.003906857 -0.001696554 0.000092029 -0.001707775 0.000538221 0.002567475 -0.000483588 0.001614697 -0.004396434 0.000305199 0.003565904 -0.001964153 -0.003171715 -0.001114441 0.002410948 0.003867053 -0.004743544 0.000713082 -0.001735184 0.001715416 0.000341166 0.000827008 0.000225866 0.001157924 0.001940964 -0.004512143 0.000840050 0.001479576 0.002041137 -0.000060254 -0.003620025 -0.000956274 0.002804364 -0.002200408 -0.003447892 -0.003556580 0.009016057 0.002605406 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99387706501 -1012.99387752725 -0.000000462236 -1012.99387752050 0.000000006752 -1012.99387753703 -0.000000016529 -1012.99387753706 -0.000000000034 -1012.99387753708 -0.000000000017 -1012.99387754 6 1.009874342528e+03 -4.599292800987e+03 1.477520661061e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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) PT33653.500S Fri Sep 30 00:19:41 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.932955 -0.376928 -0.362386 -0.426370 -0.905129 0.527278 0.546606 0.322194 0.304833 0.361718 -0.651717 0.369677 -0.953625 0.454485 0.335743 0.458676 -0.789922 0.446341 -0.709214 0.361242 -0.628496 0.308069 -0.558541 0.263973 0.310670 -0.621385 0.393798 0.265999 -0.534177 0.269318 0.284316 -0.00000 -24.66432 -24.65898 -24.65462 -19.18159 -19.16560 -19.15780 -19.14979 -19.14951 -19.14933 -19.14686 -19.12630 -19.12519 -6.88192 -1.21798 -1.17534 -1.17287 -1.08387 -1.05575 -1.05207 -1.04427 -1.03711 -1.03379 -1.02915 -1.01910 -1.00697 -0.61167 -0.59942 -0.58588 -0.57539 -0.56823 -0.56137 -0.55686 -0.55576 -0.54856 -0.54110 -0.53213 -0.51906 -0.50904 -0.47278 -0.45303 -0.44954 -0.44349 -0.43151 -0.42704 -0.42281 -0.41374 -0.40875 -0.40510 -0.40210 -0.39266 -0.38635 -0.38434 -0.37936 -0.36165 -0.35595 -0.35467 -0.34576 -0.34317 -0.34177 -0.33011 -0.31645 -0.02061 0.00031 0.00714 0.02831 0.03508 0.05351 0.05928 0.07081 0.07750 0.08386 0.09740 0.10919 0.11097 0.11894 0.12594 0.12693 0.13649 0.13723 0.14509 0.15090 0.15338 0.15679 0.16529 0.17296 0.17968 0.18259 0.18724 0.19135 0.19711 0.20167 0.20678 0.21409 0.21756 0.22112 0.22333 0.22550 0.22929 0.23477 0.23863 0.24415 0.24758 0.24953 0.25727 0.26646 0.27127 0.27293 0.28112 0.28280 0.28662 0.29106 0.29801 0.30041 0.31019 0.31467 0.32112 0.33475 0.34882 0.35022 0.35712 0.36779 0.37015 0.38514 0.40280 0.40973 0.41209 0.42403 0.43065 0.43303 0.45518 0.47732 0.48215 0.48717 0.49156 0.50871 0.51433 0.51787 0.53382 0.53809 0.54867 0.55086 0.56492 0.57167 0.57962 0.58668 0.59574 0.60235 0.60572 0.61873 0.61988 0.64192 0.64435 0.64729 0.66732 0.68961 0.71229 0.78813 0.88303 0.92010 0.93056 0.93852 0.94895 0.96010 0.96660 0.97116 0.97693 0.99282 1.00082 1.00244 1.01858 1.02716 1.03357 1.03567 1.04330 1.05113 1.05747 1.05931 1.06770 1.07824 1.07961 1.09815 1.10869 1.11550 1.15205 1.16504 1.20303 1.22366 1.23058 1.24039 1.27748 1.27882 1.28703 1.29179 1.29993 1.30858 1.31743 1.32341 1.33198 1.34677 1.35216 1.36112 1.36574 1.37500 1.38060 1.39045 1.40223 1.41192 1.41928 1.42315 1.42975 1.44275 1.46212 1.46306 1.47397 1.48487 1.49271 1.50574 1.51489 1.52692 1.53217 1.54563 1.55501 1.56602 1.58468 1.60747 1.61424 1.62780 1.63994 1.65063 1.66692 1.68580 1.69802 1.71326 1.73607 1.74418 1.75844 1.77374 1.77710 1.78277 1.80430 1.86050 1.86894 1.95301 1.97648 1.99940 2.01663 2.02602 2.03508 2.07989 2.10241 2.11430 2.13466 2.19386 2.19782 2.21416 2.24349 2.25397 2.27373 2.28860 2.31575 2.32427 2.33710 2.36202 2.37441 2.39573 2.40700 2.43995 2.47474 2.49475 2.51018 2.56891 2.58454 2.63366 2.66124 2.67373 2.68437 2.69696 2.71086 2.75409 2.78360 2.80110 2.81554 2.82085 2.90635 2.92798 3.04952 3.06277 3.08439 3.09911 3.10401 3.10780 3.11068 3.11944 3.12407 3.13146 3.14198 3.15280 3.15793 3.16754 3.18667 3.21266 3.21698 3.27377 3.28342 3.28882 3.29949 3.30403 3.32404 3.33003 3.34011 3.35468 3.45589 3.63126 3.64897 3.67884 3.68468 3.69298 3.71041 3.72198 3.72730 3.76541 3.79067 3.80071 3.80594 3.80823 3.82939 3.83611 3.87117 3.87333 3.88390 3.88877 3.89545 3.89871 3.90979 3.92365 3.92569 3.95063 3.96047 3.97650 4.07522 4.23427 4.25747 4.38929 4.63140 4.65785 4.94728 4.96610 4.97569 4.98466 4.99962 5.00688 5.03585 5.06113 5.10322 5.34883 5.36802 5.38516 5.40096 5.40980 5.41029 5.45259 5.48974 5.52897 5.57945 5.61591 5.62908 5.64007 5.64273 5.65130 5.65531 5.74241 5.75621 6.31087 6.32796 6.37609 6.39785 6.44145 6.44158 6.53789 6.60267 6.65913 14.55130 49.85823 49.86895 49.88619 49.89541 49.90800 49.92136 49.92967 49.93227 49.97104 66.82152 66.83738 66.84613 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.941261 -0.370365 -0.345438 -0.465048 -0.848548 0.513481 0.543634 0.326321 0.313777 0.366841 -0.666582 0.371273 -0.897206 0.433134 0.336659 0.441080 -0.778678 0.435548 -0.705518 0.354907 -0.645979 0.310088 -0.607105 0.291804 0.302501 -0.606012 0.382663 0.264605 -0.573063 0.296107 0.283857 -0.00000 4.79834086e-01 1.04367605e+00 -5.59689906e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2196 2.6528 -1.4226 3.2478 -63.2174 -78.7402 -91.8157 -6.3556 -8.9416 -9.6877 14.7070 -0.8158 -13.8913 -6.3556 -8.9416 -9.6877 -10.8612 48.5258 -5.2307 10.0415 -2.0546 11.3069 -7.9955 -4.5598 -38.2139 -8.4446 -1303.7106 -1345.9536 -761.4120 -116.0812 -165.1917 22.6060 -106.0885 12.0049 -64.8238 -623.9133 -481.8064 -370.7001 13.7278 -73.9259 9.8720 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9938775 4.537E-9 1.317E-5 12.5083087,-2.6555935,-9.8527152,3.8083793,1.8730097,-9.1318127 C01 [X(B1F3H18O9)] 0.0656695 1.1282854 -0.5961651 0.000041814 -0.000060389 0.000004628 -0.000033069 0.000027496 0.000018213 0.000002330 0.000003315 0.000000173 0.000002530 -0.000001375 0.000004059 -0.000005765 0.000011653 -0.000024342 -0.000010083 0.000012300 0.000007898 0.000021340 0.000010728 -0.000013263 -0.000005322 0.000000355 0.000007028 0.000002029 -0.000007662 0.000002128 -0.000000732 0.000005681 0.000000661 -0.000035668 -0.000012660 0.000000889 0.000022083 0.000005208 0.000017957 -0.000012405 -0.000005040 -0.000018623 0.000009458 -0.000007922 0.000020552 0.000020860 0.000011715 0.000005098 0.000006560 0.000012713 -0.000002248 -0.000012418 0.000008508 -0.000024750 -0.000007269 0.000003399 0.000010673 -0.000005568 -0.000010069 -0.000001272 0.000012350 0.000010016 -0.000001213 0.000013322 -0.000001562 -0.000002471 -0.000009873 -0.000002090 0.000002094 -0.000005789 -0.000001354 -0.000000314 0.000001420 -0.000004934 -0.000000674 -0.000001042 -0.000000109 0.000003731 -0.000006099 0.000004490 0.000001907 -0.000005862 -0.000003430 -0.000006486 0.000003253 0.000001025 -0.000002590 -0.000002294 -0.000011963 0.000000270 0.000006489 0.000007391 -0.000006185 -0.000006579 -0.000005435 -0.000003528 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2345,-1.7774,-.1626;.8435,-2.5592,-.5255;-1.4639,-2.429,-.2388;-.0461,-1.2839,1.1667;-.3008,-.6036,-1.1105;-1.0202,.078,-.8781;.5567,-.0855,-1.333;-.5405,3.8048,-1.8066;4.05,1.4697,.7336;1.6957,2.2716,1.2071;1.6133,.9601,-1.6886;2.2806,1.0818,-.9829;-2.0723,1.1415,-.4508;-1.9189,1.2026,.5384;1.1136,1.7955,-1.7384;-2.906,.6445,-.5845;3.1446,1.1713,.603;3.0938,.2376,.9353;-.2841,3.0201,-1.3127;-1.1016,2.5041,-1.144;.8613,2.7486,1.357;.572,3.0495,.4812;-3.8053,-.9279,-.7728;-4.6369,-1.2333,-.3998;-3.1522,-1.627,-.6067;-1.2839,1.1802,2.0545;-.4926,1.76,1.9774;-.9302,.2839,2.1325;2.7456,-1.3593,1.3707;1.8076,-1.3861,1.6183;2.7917,-1.9964,.6465; Gaussian 16 GINC-CIBELES2-061 LAMSABHI Optimization 9Agua-BF3 CONF12 gas EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2345,-1.7774,-.1626;.8435,-2.5592,-.5255;-1.4639,-2.429,-.2388;-.0461,-1.2839,1.1667;-.3008,-.6036,-1.1105;-1.0202,.078,-.8781;.5567,-.0855,-1.333;-.5405,3.8048,-1.8066;4.05,1.4697,.7336;1.6957,2.2716,1.2071;1.6133,.9601,-1.6886;2.2806,1.0818,-.9829;-2.0723,1.1415,-.4508;-1.9189,1.2026,.5384;1.1136,1.7955,-1.7384;-2.906,.6445,-.5845;3.1446,1.1713,.603;3.0938,.2376,.9353;-.2841,3.0201,-1.3127;-1.1016,2.5041,-1.144;.8613,2.7486,1.357;.572,3.0495,.4812;-3.8053,-.9279,-.7728;-4.6369,-1.2333,-.3998;-3.1522,-1.627,-.6067;-1.2839,1.1802,2.0545;-.4926,1.76,1.9774;-.9302,.2839,2.1325;2.7456,-1.3593,1.3707;1.8076,-1.3861,1.6183;2.7917,-1.9964,.6465; Optimization 9Agua-BF3 CONF12 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF12/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 13 14 15 16 17 18 19 21 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 20 26 19 23 18 29 20 22 27 24 25 27 28 30 31 1.3801 1.3935 1.4305 1.5103 1.018 1.0262 1.5558 1.5285 0.962 0.9622 0.9727 0.9788 0.9747 1.8082 1.0029 0.9798 1.8109 1.6439 1.9064 1.8211 0.9924 1.6915 0.9813 0.9702 1.7875 0.9612 0.9711 0.984 0.9667 0.9705 0.9657 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 6 7 7 12 6 6 6 14 14 16 11 13 9 9 12 8 8 15 13 10 10 22 16 16 24 14 14 27 18 18 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 13 13 13 15 16 17 17 17 19 19 19 20 21 21 21 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 20 16 20 20 19 23 12 18 18 15 20 20 19 22 27 27 24 25 25 27 28 28 30 31 31 114.1954 109.6918 108.0273 109.1674 106.8811 108.7167 114.0883 119.4582 107.5774 112.8675 104.1086 106.2446 102.0721 101.0235 92.6771 107.195 104.4607 141.7746 156.2079 150.7241 125.7341 107.1275 102.8677 127.2077 107.1661 108.1412 155.2285 105.5932 115.5922 105.0065 131.4088 105.7729 106.6599 103.3178 103.2051 104.9713 106.8968 114.8312 102.6709 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 5 5 11 13 17 21 5 5 11 13 17 21 6 7 12 14 18 27 6 7 12 14 18 27 13 11 17 26 29 26 13 11 17 26 29 26 10 20 1 1 5 2 10 20 1 1 5 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 177.0372 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 166.9085 166.9081 169.1197 170.1649 171.3679 181.4036 182.0121 188.3853 170.2937 181.3583 193.4666 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 3 3 4 4 1 1 6 6 1 1 1 7 7 7 7 7 15 15 7 12 6 6 16 16 20 20 6 14 20 6 14 16 11 11 13 13 9 9 12 12 8 15 10 10 22 22 16 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 15 15 16 16 17 17 17 17 19 19 21 21 21 21 23 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 17 17 17 17 15 15 26 26 26 26 26 26 16 16 16 20 20 20 19 19 23 23 29 29 29 29 20 20 26 26 26 26 24 6 7 6 7 6 7 12 15 12 15 14 16 20 14 16 20 9 18 9 18 19 19 27 28 27 28 27 28 23 23 23 19 19 19 8 20 24 25 30 31 30 31 13 13 14 28 14 28 25 -175.1634 -45.9336 61.5261 -169.2442 -56.1898 73.0399 -29.4268 -142.1299 100.3695 -12.3336 43.552 -66.837 148.7904 -90.0471 159.5639 15.1913 156.7621 33.0898 -94.1042 142.2235 28.9428 -90.4362 79.7545 -27.5668 -176.4757 76.2031 -13.7621 -121.0834 19.862 -86.5968 128.7811 -45.4714 57.7243 -157.1085 -163.8529 -34.1561 136.8174 6.5539 152.0603 -97.0158 -73.5612 37.3628 -176.1298 43.7655 -100.8884 3.8047 11.8006 116.4937 -129.9572 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00063 0.00092 0.00109 0.00116 0.00141 0.00243 0.00279 0.00351 0.00477 0.00520 0.00579 0.00609 0.00628 0.00809 0.00887 0.01028 0.01037 0.01098 0.01240 0.01432 0.01443 0.01505 0.01528 0.01635 0.01740 0.01900 0.01972 0.02025 0.02169 0.02283 0.02366 0.02522 0.02668 0.02693 0.03008 0.03055 0.03282 0.03339 0.03457 0.03987 0.04632 0.04953 0.04975 0.05302 0.05932 0.06367 0.06819 0.07284 0.07844 0.08433 0.09464 0.09889 0.10302 0.10947 0.11668 0.13803 0.14439 0.17846 0.19188 0.22840 0.24891 0.27180 0.31067 0.33163 0.34941 0.35749 0.40209 0.40763 0.44036 0.45945 0.46586 0.47518 0.47933 0.48207 0.48519 0.49617 0.49855 0.50374 0.51944 0.52808 0.54040 0.54085 0.54304 0.55640 1.04471 1.32929 1.71422 Angle between quadratic step and forces= 78.13 degrees. 1 2 0.00078455 0.00000099 0.00000088 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 2.60804 2.63337 2.70317 2.85402 1.92369 1.93925 2.93999 2.88840 1.81793 1.81824 1.83815 1.84966 1.84192 3.41701 1.89515 1.85154 3.42215 3.10646 3.60259 3.44143 1.87536 3.19641 1.85435 1.83344 3.37796 1.81643 1.83507 1.85946 1.82680 1.83396 1.82488 1.99309 1.91448 1.88543 1.90533 1.86543 1.89746 1.99122 2.08494 1.87758 1.96991 1.81704 1.85432 1.78149 1.76319 1.61752 1.87091 1.82318 2.47443 2.72634 2.63063 2.19447 1.86973 1.79538 2.22019 1.87040 1.88742 2.70925 1.84295 2.01746 1.83271 2.29352 1.84609 1.86157 1.80324 1.80127 1.83209 1.86570 2.00418 1.79195 3.08988 2.91310 2.91310 2.95170 2.96994 2.99093 3.16609 3.17671 3.28794 2.97219 3.16530 3.37663 -3.05718 -0.80169 1.07383 -2.95387 -0.98070 1.27479 -0.51359 -2.48063 1.75178 -0.21526 0.76013 -1.16653 2.59688 -1.57162 2.78491 0.26514 2.73602 0.57753 -1.64243 2.48227 0.50515 -1.57841 1.39198 -0.48113 -3.08008 1.32999 -0.24019 -2.11330 0.34666 -1.51140 2.24765 -0.79363 1.00748 -2.74206 -2.85977 -0.59614 2.38791 0.11439 2.65395 -1.69324 -1.28388 0.65210 -3.07405 0.76385 -1.76084 0.06640 0.20596 2.03320 -2.26818 -0.00005 -0.00000 0.00000 0.00004 0.00002 0.00000 0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00004 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00002 -0.00000 0.00001 0.00002 -0.00003 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00006 0.00002 -0.00003 0.00001 -0.00001 -0.00003 -0.00000 -0.00004 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00004 0.00001 0.00019 0.00001 0.00016 0.00013 -0.00058 -0.00000 0.00001 -0.00003 0.00010 -0.00004 -0.00142 0.00008 -0.00007 0.00016 -0.00034 0.00071 0.00104 0.00004 0.00003 -0.00004 0.00002 0.00018 -0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00004 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00007 -0.00000 -0.00006 0.00011 0.00069 0.00001 -0.00012 0.00029 0.00001 -0.00004 -0.00033 0.00021 -0.00086 -0.00064 -0.00022 -0.00016 0.00023 0.00091 -0.00008 0.00004 0.00021 0.00004 0.00027 -0.00073 0.00092 0.00007 -0.00002 0.00019 -0.00022 -0.00008 -0.00063 -0.00024 -0.00019 -0.00023 0.00035 0.00012 0.00030 0.00035 0.00001 -0.00006 -0.00021 0.00031 -0.00002 -0.00042 -0.00021 0.00022 0.00004 0.00021 0.00004 0.00024 0.00006 0.00090 0.00040 0.00071 0.00021 -0.00011 -0.00013 -0.00048 0.00009 0.00007 -0.00028 -0.00075 -0.00067 0.00006 0.00014 -0.00137 -0.00183 -0.00011 -0.00004 0.00025 0.00032 -0.00010 -0.00003 0.00120 0.00123 0.00177 -0.00038 -0.00053 -0.00101 0.00055 0.00144 -0.00024 -0.00133 -0.00082 -0.00145 -0.00116 -0.00179 0.00155 0.00034 0.00043 0.00027 0.00017 0.00001 -0.00114 -0.00010 -0.00004 0.00001 0.00019 0.00001 0.00016 0.00013 -0.00058 -0.00000 0.00001 -0.00003 0.00010 -0.00004 -0.00142 0.00008 -0.00007 0.00016 -0.00034 0.00071 0.00104 0.00004 0.00003 -0.00004 0.00002 0.00018 -0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00004 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00007 -0.00000 -0.00006 0.00011 0.00069 0.00001 -0.00012 0.00029 0.00001 -0.00004 -0.00033 0.00021 -0.00086 -0.00064 -0.00022 -0.00016 0.00023 0.00091 -0.00008 0.00004 0.00021 0.00004 0.00027 -0.00073 0.00092 0.00007 -0.00002 0.00019 -0.00022 -0.00008 -0.00063 -0.00024 -0.00019 -0.00023 0.00035 0.00012 0.00030 0.00035 0.00001 -0.00006 -0.00021 0.00031 -0.00002 -0.00042 -0.00021 0.00022 0.00004 0.00021 0.00004 0.00024 0.00006 0.00090 0.00040 0.00071 0.00021 -0.00011 -0.00013 -0.00048 0.00009 0.00007 -0.00028 -0.00075 -0.00067 0.00006 0.00014 -0.00137 -0.00183 -0.00011 -0.00004 0.00025 0.00032 -0.00010 -0.00003 0.00120 0.00123 0.00177 -0.00038 -0.00053 -0.00101 0.00055 0.00144 -0.00024 -0.00133 -0.00082 -0.00145 -0.00116 -0.00179 0.00155 0.00034 0.00043 0.00027 0.00017 0.00001 -0.00114 2.60794 2.63333 2.70318 2.85421 1.92369 1.93941 2.94011 2.88782 1.81793 1.81825 1.83812 1.84976 1.84188 3.41559 1.89523 1.85146 3.42231 3.10612 3.60330 3.44246 1.87539 3.19644 1.85431 1.83346 3.37813 1.81642 1.83506 1.85945 1.82681 1.83392 1.82492 1.99309 1.91450 1.88544 1.90531 1.86542 1.89747 1.99114 2.08494 1.87752 1.97002 1.81773 1.85433 1.78138 1.76348 1.61753 1.87086 1.82285 2.47465 2.72548 2.62999 2.19425 1.86957 1.79561 2.22110 1.87033 1.88747 2.70946 1.84299 2.01773 1.83198 2.29443 1.84616 1.86154 1.80343 1.80105 1.83201 1.86507 2.00395 1.79176 3.08965 2.91345 2.91322 2.95200 2.97029 2.99094 3.16603 3.17650 3.28826 2.97216 3.16488 3.37642 -3.05696 -0.80165 1.07404 -2.95383 -0.98046 1.27485 -0.51269 -2.48024 1.75249 -0.21505 0.76001 -1.16666 2.59641 -1.57153 2.78499 0.26486 2.73526 0.57685 -1.64237 2.48241 0.50378 -1.58024 1.39187 -0.48117 -3.07983 1.33032 -0.24030 -2.11333 0.34786 -1.51017 2.24943 -0.79400 1.00695 -2.74308 -2.85923 -0.59470 2.38767 0.11305 2.65313 -1.69469 -1.28504 0.65032 -3.07249 0.76419 -1.76041 0.06667 0.20613 2.03321 -2.26932 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000013 0.003660 0.000785 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.015473e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1098.9385289133 31 31 31 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) -0.0346090522 0.000000 1.380114 0.000000 1.393519 2.328748 0.000000 1.430454 2.298122 2.301533 0.000000 1.510282 2.340034 2.333483 2.390322 0.000000 2.138269 3.248452 2.625075 2.642939 1.017970 0.000000 2.204192 2.617870 3.282109 2.836936 1.026209 1.649340 0.000000 5.827316 6.637485 6.493933 5.914350 4.469411 3.870505 4.069697 0.000000 5.450106 5.300835 6.822661 4.954577 5.160258 5.499209 4.346566 5.742610 0.000000 4.690003 5.202331 5.845459 3.959379 4.198076 4.066438 3.647661 4.053845 2.531799 0.000000 3.638301 3.785598 4.801832 3.992754 2.538303 2.893175 1.528476 3.570002 3.473315 3.179907 0.000000 3.895351 3.940979 5.186613 3.953589 3.085473 3.451631 2.111170 4.006402 2.495505 2.560013 0.978799 0.000000 3.461365 4.711925 3.628219 3.550285 2.572737 1.555773 3.032395 3.358196 6.244433 4.268899 3.892136 4.385663 0.000000 3.494231 4.786831 3.741671 3.175706 2.932544 2.019605 3.360068 3.764308 5.978082 3.828223 4.182689 4.468167 1.002871 0.000000 4.131121 4.528458 5.170958 4.389415 2.854835 2.871029 2.003148 2.603438 3.852145 3.039952 0.974704 1.562645 3.497898 3.838110 0.000000 3.630582 4.932103 3.412616 3.868425 2.936307 1.990820 3.617124 4.132376 7.127727 5.199328 4.662947 5.220218 0.979792 1.595840 4.337446 0.000000 4.549680 4.526073 5.908444 4.065289 4.237583 4.553554 3.467729 5.130426 0.962170 1.917019 2.764204 1.808203 5.322378 5.064065 3.161737 6.188544 0.000000 4.042694 3.875581 5.409474 3.496793 4.051710 4.498817 3.418607 5.783689 1.572587 2.483063 3.098211 2.248044 5.424686 5.120201 3.673818 6.202709 0.992396 0.000000 4.933697 5.746209 5.677852 4.972735 3.629336 3.063708 3.217458 0.962008 5.037372 3.290759 2.825770 3.231571 2.733017 3.066269 1.906408 3.612202 4.340944 4.919954 0.000000 4.477341 5.459134 5.028568 4.560945 3.209372 2.441938 3.080834 1.563840 5.579755 3.661470 3.170324 3.672530 1.810925 2.278646 2.400466 2.650888 4.781034 5.202086 0.981279 0.000000 4.898440 5.631709 5.895832 4.137665 4.321586 3.958238 3.919308 3.617863 3.491675 0.972706 3.611044 3.204262 3.802231 3.284792 3.248570 4.731746 2.875716 3.386253 2.917663 3.188671 0.000000 4.935989 5.704729 5.888746 4.430576 4.079229 3.634864 3.622111 2.653671 3.828310 1.547526 3.187113 2.989037 3.391336 3.101406 2.606178 4.360746 3.187604 3.804271 1.987861 2.395698 0.970215 0.000000 3.720927 4.932914 2.832151 4.245052 3.535711 2.963060 4.477784 5.841705 8.350063 6.664652 5.810746 6.412569 2.718332 3.133155 5.704784 1.821125 7.389265 7.202383 5.317567 4.384787 6.311083 6.045862 0.000000 4.442271 5.639866 3.394653 4.850976 4.438892 3.876679 5.400142 6.643905 9.168019 7.414017 6.748116 7.317849 3.495620 3.768437 6.635749 2.560482 8.206076 7.981851 6.153945 5.198109 7.012256 6.800766 0.961213 0.000000 2.955191 4.103772 1.905001 3.593164 3.071168 2.743401 4.081630 6.145332 7.953478 6.480053 5.529375 6.082306 2.975779 3.292280 5.584909 2.284929 6.996018 6.698334 5.506346 4.643263 6.253827 6.076405 0.971075 1.549875 0.000000 3.842436 5.016448 4.279957 2.896879 3.763733 3.143923 4.057679 4.727441 5.502632 3.284355 4.738426 4.684070 2.626689 1.643868 4.529012 3.143627 4.660333 4.615763 3.965117 3.466415 2.747396 3.068170 4.335318 4.805287 4.295684 0.000000 4.142372 5.167610 4.837608 3.181419 3.893360 3.355732 3.932596 4.301373 4.718727 2.375625 4.302762 4.112577 2.962091 2.101364 4.048161 3.692155 3.932530 4.033072 3.529239 3.266100 1.787537 2.243818 5.075624 5.637860 5.022207 0.983981 0.000000 3.162378 4.277135 3.642526 2.042618 3.420676 3.018962 3.789048 5.297587 5.307079 3.420840 4.639733 4.544335 2.951835 2.088742 4.630888 3.378756 4.441940 4.198545 4.446664 3.961535 3.144084 3.554080 4.263293 4.738571 4.011526 0.966700 1.547317 0.000000 3.377382 2.941680 4.631929 2.800162 4.001022 4.615708 3.704626 6.896512 3.179759 3.783194 4.002676 3.422738 5.725774 5.386499 4.720471 6.307080 2.674486 1.691468 5.963135 6.004212 4.519465 4.995352 6.906210 7.592885 6.226253 4.811818 4.536947 4.097793 0.000000 2.737685 2.627127 3.903774 1.910655 3.536129 4.046285 3.459292 6.647445 3.737182 3.682381 4.059320 3.616710 5.071856 4.664201 4.676679 5.585164 3.059214 2.181090 5.690348 5.588114 4.249583 4.742776 6.118222 6.754832 5.441390 4.041453 3.913732 3.247874 0.970492 0.000000 3.140132 2.342225 4.368219 2.971817 3.819755 4.599855 3.544759 7.125655 3.688449 4.441986 3.947428 3.520178 5.891471 5.695255 4.783515 6.399550 3.187612 2.272778 6.201940 6.214334 5.171664 5.515027 6.832097 7.540665 6.085847 5.355752 5.164142 4.610944 0.965687 1.511805 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0745,-1.5046,-.2068;-.5523,-2.6344,-.8031;-2.4599,-1.526,-.0577;-.4673,-1.3109,1.0738;-.746,-.3193,-1.0832;-1.0226,.5778,-.6895;.2048,-.2147,-1.455;.9606,3.7825,-1.5715;4.305,-.6399,-.0766;2.6959,1.0629,.8833;1.5506,.2853,-1.9795;2.3035,.0111,-1.4174;-1.3821,1.9383,-.0261;-1.0596,1.8049,.9141;1.4907,1.255,-1.9009;-2.3603,1.8848,-.0071;3.3562,-.4857,-.0337;2.9361,-1.3315,.2711;.9034,2.9126,-1.1648;-.0202,2.7985,-.8536;2.2114,1.8396,1.2123;1.9552,2.341,.4222;-3.8994,.913,-.0641;-4.7053,.9674,.457;-3.6241,-.0181,-.0548;-.2696,1.3194,2.2715;.6753,1.4906,2.0572;-.3607,.3573,2.2477;1.9679,-2.6458,.7142;1.177,-2.2816,1.1429;1.5974,-3.1441,-.0253; 0.5182708 0.4334953 0.3181604 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.72D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99387753708 -1012.99387754 1 1.009874338469e+03 -4.599292786537e+03 1.477520650669e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 81.96% of shell-pairs survive, threshold= 0.20 IRatSp=82. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.54D+01 9.89D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 3.07D+00 1.84D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.10D-02 1.57D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.28D-04 1.25D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.71D-07 3.36D-05. 68 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.79D-10 8.92D-07. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.51D-13 3.30D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.43D-16 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 542 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.235 -0.912 93.989 -1.625 -1.093 83.279 115.534 -1.300 110.911 -2.544 -0.512 102.734 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10037.700S Fri Sep 30 00:40:37 2022 -24.66432 -24.65898 -24.65462 -19.18159 -19.16560 -19.15780 -19.14979 -19.14951 -19.14933 -19.14686 -19.12630 -19.12519 -6.88192 -1.21798 -1.17534 -1.17287 -1.08387 -1.05575 -1.05207 -1.04427 -1.03711 -1.03379 -1.02915 -1.01910 -1.00697 -0.61167 -0.59942 -0.58588 -0.57539 -0.56823 -0.56137 -0.55686 -0.55576 -0.54856 -0.54110 -0.53213 -0.51906 -0.50904 -0.47278 -0.45303 -0.44954 -0.44349 -0.43151 -0.42704 -0.42281 -0.41374 -0.40875 -0.40510 -0.40210 -0.39266 -0.38635 -0.38434 -0.37936 -0.36165 -0.35595 -0.35467 -0.34576 -0.34317 -0.34177 -0.33011 -0.31645 -0.02061 0.00031 0.00714 0.02831 0.03508 0.05351 0.05928 0.07081 0.07750 0.08386 0.09740 0.10919 0.11097 0.11894 0.12594 0.12693 0.13649 0.13723 0.14509 0.15090 0.15338 0.15679 0.16529 0.17296 0.17968 0.18259 0.18724 0.19135 0.19711 0.20167 0.20678 0.21409 0.21756 0.22112 0.22333 0.22550 0.22929 0.23477 0.23863 0.24415 0.24758 0.24953 0.25727 0.26646 0.27127 0.27293 0.28112 0.28280 0.28662 0.29106 0.29801 0.30041 0.31019 0.31467 0.32112 0.33475 0.34882 0.35022 0.35712 0.36779 0.37015 0.38514 0.40280 0.40973 0.41209 0.42403 0.43065 0.43303 0.45518 0.47732 0.48215 0.48717 0.49156 0.50871 0.51433 0.51787 0.53382 0.53809 0.54867 0.55086 0.56492 0.57167 0.57962 0.58668 0.59574 0.60235 0.60572 0.61873 0.61988 0.64192 0.64435 0.64729 0.66732 0.68961 0.71229 0.78813 0.88303 0.92010 0.93056 0.93852 0.94895 0.96010 0.96660 0.97116 0.97693 0.99282 1.00082 1.00244 1.01858 1.02716 1.03357 1.03567 1.04330 1.05113 1.05747 1.05931 1.06770 1.07824 1.07961 1.09815 1.10869 1.11550 1.15206 1.16504 1.20303 1.22366 1.23058 1.24039 1.27748 1.27882 1.28703 1.29179 1.29993 1.30858 1.31743 1.32341 1.33198 1.34677 1.35216 1.36112 1.36574 1.37500 1.38060 1.39045 1.40223 1.41192 1.41928 1.42315 1.42975 1.44275 1.46212 1.46306 1.47397 1.48487 1.49271 1.50574 1.51489 1.52692 1.53217 1.54563 1.55501 1.56602 1.58468 1.60747 1.61424 1.62780 1.63994 1.65063 1.66692 1.68580 1.69802 1.71326 1.73607 1.74418 1.75844 1.77374 1.77710 1.78277 1.80430 1.86050 1.86894 1.95301 1.97648 1.99940 2.01663 2.02602 2.03508 2.07989 2.10241 2.11430 2.13466 2.19386 2.19782 2.21416 2.24349 2.25397 2.27373 2.28860 2.31575 2.32427 2.33710 2.36202 2.37441 2.39573 2.40700 2.43995 2.47474 2.49475 2.51018 2.56891 2.58454 2.63366 2.66124 2.67373 2.68437 2.69696 2.71086 2.75409 2.78360 2.80110 2.81554 2.82085 2.90635 2.92798 3.04952 3.06277 3.08439 3.09911 3.10401 3.10780 3.11068 3.11944 3.12407 3.13146 3.14198 3.15280 3.15793 3.16754 3.18667 3.21266 3.21698 3.27377 3.28342 3.28882 3.29949 3.30403 3.32404 3.33003 3.34011 3.35468 3.45589 3.63126 3.64897 3.67884 3.68468 3.69298 3.71041 3.72198 3.72730 3.76541 3.79067 3.80071 3.80594 3.80823 3.82939 3.83611 3.87117 3.87333 3.88390 3.88877 3.89545 3.89871 3.90979 3.92365 3.92569 3.95063 3.96047 3.97650 4.07522 4.23427 4.25747 4.38929 4.63140 4.65785 4.94728 4.96610 4.97569 4.98466 4.99962 5.00688 5.03585 5.06113 5.10322 5.34883 5.36802 5.38516 5.40096 5.40980 5.41029 5.45259 5.48974 5.52897 5.57945 5.61591 5.62908 5.64007 5.64273 5.65130 5.65531 5.74241 5.75621 6.31087 6.32796 6.37609 6.39785 6.44145 6.44158 6.53789 6.60267 6.65913 14.55130 49.85823 49.86895 49.88619 49.89541 49.90800 49.92136 49.92967 49.93227 49.97104 66.82152 66.83738 66.84613 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.941261 -0.370365 -0.345438 -0.465048 -0.848548 0.513481 0.543634 0.326321 0.313777 0.366841 -0.666582 0.371273 -0.897206 0.433134 0.336659 0.441080 -0.778678 0.435548 -0.705518 0.354907 -0.645979 0.310088 -0.607105 0.291804 0.302501 -0.606011 0.382663 0.264605 -0.573063 0.296107 0.283857 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 0.941261 -0.370365 -0.345438 -0.465048 0.208567 0.041351 -0.022992 -0.029353 -0.024290 0.030950 -0.012800 0.041256 0.006901 0.00000 4.79833983e-01 1.04367579e+00 -5.59690228e-01 1.01234884e+02 -9.12273610e-01 9.39892635e+01 -1.62475957e+00 -1.09310268e+00 8.32789091e+01 -5.7525 -4.2696 -1.5248 -0.0008 -0.0007 -0.0004 37.2034 45.0605 52.6236 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.1857 45.0506 52.6232 64.6396 69.6641 74.5586 83.8352 90.5442 102.5090 112.2229 130.2747 143.2990 158.2512 161.5700 162.4214 171.6179 172.8671 202.4222 219.3037 237.0631 240.2286 254.6783 280.5780 284.4514 291.3723 298.7370 308.4476 332.7725 356.1283 382.9109 400.2375 420.4425 449.2511 453.5043 489.7497 494.1921 503.9646 518.1396 524.7845 536.9551 572.1730 585.8001 616.9254 652.7021 696.0856 722.4953 736.9629 747.6417 762.2323 825.1306 832.7646 900.5318 930.9543 969.0974 1001.6753 1030.2729 1043.8411 1120.9893 1236.8678 1335.0338 1636.9057 1646.1834 1652.6295 1658.6605 1683.8546 1694.1196 1711.8698 1722.7889 1789.6940 2659.7658 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.9938775 1.219E-9 1.317E-5 0.2427114 0.2676291 -1012.7262484 -1012.7253043 -1012.8043954 12.5083096,-2.6555963,-9.8527133,3.8083779,1.8730113,-9.1318122 C01 [X(B1F3H18O9)] 0.0656695 1.1282851 -0.5961654 1.936785 -0.0079194 0.0795902 0.0789872 2.004955 0.0078873 0.0992399 -0.0662888 1.7186004 -0.8607971 0.2875201 0.0545464 0.2489365 -0.7271736 -0.0929956 0.068977 -0.0992941 -0.4811782 -1.1046167 -0.2397093 -0.0766138 -0.2414909 -0.6707357 -0.0125858 -0.0703883 0.0175374 -0.4350765 -0.6559079 0.0150423 -0.0967484 -0.0059495 -0.6208646 -0.1796931 -0.1546528 -0.1812612 -0.960611 -1.1047021 -0.0378082 0.1710546 0.0209345 -1.2330123 0.213518 0.1637322 0.270822 -0.6970035 0.8018885 -0.4752318 -0.1304129 -0.463668 0.6764609 0.1551643 -0.155383 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EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2345,-1.7774,-.1626;.8435,-2.5592,-.5255;-1.4639,-2.429,-.2388;-.0461,-1.2839,1.1667;-.3008,-.6036,-1.1105;-1.0202,.078,-.8781;.5567,-.0855,-1.333;-.5405,3.8048,-1.8066;4.05,1.4697,.7336;1.6957,2.2716,1.2071;1.6133,.9601,-1.6886;2.2806,1.0818,-.9829;-2.0723,1.1415,-.4508;-1.9189,1.2026,.5384;1.1136,1.7955,-1.7384;-2.906,.6445,-.5845;3.1446,1.1713,.603;3.0938,.2376,.9353;-.2841,3.0201,-1.3127;-1.1016,2.5041,-1.144;.8613,2.7486,1.357;.572,3.0495,.4812;-3.8053,-.9279,-.7728;-4.6369,-1.2333,-.3998;-3.1522,-1.627,-.6067;-1.2839,1.1802,2.0545;-.4926,1.76,1.9774;-.9302,.2839,2.1325;2.7456,-1.3593,1.3707;1.8076,-1.3861,1.6183;2.7917,-1.9964,.6465; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-BF3 CONF12 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1098.9385289133 31 31 31 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) -0.0346090522 0.000000 1.380114 0.000000 1.393519 2.328748 0.000000 1.430454 2.298122 2.301533 0.000000 1.510282 2.340034 2.333483 2.390322 0.000000 2.138269 3.248452 2.625075 2.642939 1.017970 0.000000 2.204192 2.617870 3.282109 2.836936 1.026209 1.649340 0.000000 5.827316 6.637485 6.493933 5.914350 4.469411 3.870505 4.069697 0.000000 5.450106 5.300835 6.822661 4.954577 5.160258 5.499209 4.346566 5.742610 0.000000 4.690003 5.202331 5.845459 3.959379 4.198076 4.066438 3.647661 4.053845 2.531799 0.000000 3.638301 3.785598 4.801832 3.992754 2.538303 2.893175 1.528476 3.570002 3.473315 3.179907 0.000000 3.895351 3.940979 5.186613 3.953589 3.085473 3.451631 2.111170 4.006402 2.495505 2.560013 0.978799 0.000000 3.461365 4.711925 3.628219 3.550285 2.572737 1.555773 3.032395 3.358196 6.244433 4.268899 3.892136 4.385663 0.000000 3.494231 4.786831 3.741671 3.175706 2.932544 2.019605 3.360068 3.764308 5.978082 3.828223 4.182689 4.468167 1.002871 0.000000 4.131121 4.528458 5.170958 4.389415 2.854835 2.871029 2.003148 2.603438 3.852145 3.039952 0.974704 1.562645 3.497898 3.838110 0.000000 3.630582 4.932103 3.412616 3.868425 2.936307 1.990820 3.617124 4.132376 7.127727 5.199328 4.662947 5.220218 0.979792 1.595840 4.337446 0.000000 4.549680 4.526073 5.908444 4.065289 4.237583 4.553554 3.467729 5.130426 0.962170 1.917019 2.764204 1.808203 5.322378 5.064065 3.161737 6.188544 0.000000 4.042694 3.875581 5.409474 3.496793 4.051710 4.498817 3.418607 5.783689 1.572587 2.483063 3.098211 2.248044 5.424686 5.120201 3.673818 6.202709 0.992396 0.000000 4.933697 5.746209 5.677852 4.972735 3.629336 3.063708 3.217458 0.962008 5.037372 3.290759 2.825770 3.231571 2.733017 3.066269 1.906408 3.612202 4.340944 4.919954 0.000000 4.477341 5.459134 5.028568 4.560945 3.209372 2.441938 3.080834 1.563840 5.579755 3.661470 3.170324 3.672530 1.810925 2.278646 2.400466 2.650888 4.781034 5.202086 0.981279 0.000000 4.898440 5.631709 5.895832 4.137665 4.321586 3.958238 3.919308 3.617863 3.491675 0.972706 3.611044 3.204262 3.802231 3.284792 3.248570 4.731746 2.875716 3.386253 2.917663 3.188671 0.000000 4.935989 5.704729 5.888746 4.430576 4.079229 3.634864 3.622111 2.653671 3.828310 1.547526 3.187113 2.989037 3.391336 3.101406 2.606178 4.360746 3.187604 3.804271 1.987861 2.395698 0.970215 0.000000 3.720927 4.932914 2.832151 4.245052 3.535711 2.963060 4.477784 5.841705 8.350063 6.664652 5.810746 6.412569 2.718332 3.133155 5.704784 1.821125 7.389265 7.202383 5.317567 4.384787 6.311083 6.045862 0.000000 4.442271 5.639866 3.394653 4.850976 4.438892 3.876679 5.400142 6.643905 9.168019 7.414017 6.748116 7.317849 3.495620 3.768437 6.635749 2.560482 8.206076 7.981851 6.153945 5.198109 7.012256 6.800766 0.961213 0.000000 2.955191 4.103772 1.905001 3.593164 3.071168 2.743401 4.081630 6.145332 7.953478 6.480053 5.529375 6.082306 2.975779 3.292280 5.584909 2.284929 6.996018 6.698334 5.506346 4.643263 6.253827 6.076405 0.971075 1.549875 0.000000 3.842436 5.016448 4.279957 2.896879 3.763733 3.143923 4.057679 4.727441 5.502632 3.284355 4.738426 4.684070 2.626689 1.643868 4.529012 3.143627 4.660333 4.615763 3.965117 3.466415 2.747396 3.068170 4.335318 4.805287 4.295684 0.000000 4.142372 5.167610 4.837608 3.181419 3.893360 3.355732 3.932596 4.301373 4.718727 2.375625 4.302762 4.112577 2.962091 2.101364 4.048161 3.692155 3.932530 4.033072 3.529239 3.266100 1.787537 2.243818 5.075624 5.637860 5.022207 0.983981 0.000000 3.162378 4.277135 3.642526 2.042618 3.420676 3.018962 3.789048 5.297587 5.307079 3.420840 4.639733 4.544335 2.951835 2.088742 4.630888 3.378756 4.441940 4.198545 4.446664 3.961535 3.144084 3.554080 4.263293 4.738571 4.011526 0.966700 1.547317 0.000000 3.377382 2.941680 4.631929 2.800162 4.001022 4.615708 3.704626 6.896512 3.179759 3.783194 4.002676 3.422738 5.725774 5.386499 4.720471 6.307080 2.674486 1.691468 5.963135 6.004212 4.519465 4.995352 6.906210 7.592885 6.226253 4.811818 4.536947 4.097793 0.000000 2.737685 2.627127 3.903774 1.910655 3.536129 4.046285 3.459292 6.647445 3.737182 3.682381 4.059320 3.616710 5.071856 4.664201 4.676679 5.585164 3.059214 2.181090 5.690348 5.588114 4.249583 4.742776 6.118222 6.754832 5.441390 4.041453 3.913732 3.247874 0.970492 0.000000 3.140132 2.342225 4.368219 2.971817 3.819755 4.599855 3.544759 7.125655 3.688449 4.441986 3.947428 3.520178 5.891471 5.695255 4.783515 6.399550 3.187612 2.272778 6.201940 6.214334 5.171664 5.515027 6.832097 7.540665 6.085847 5.355752 5.164142 4.610944 0.965687 1.511805 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0745,-1.5046,-.2068;-.5523,-2.6344,-.8031;-2.4599,-1.526,-.0577;-.4673,-1.3109,1.0738;-.746,-.3193,-1.0832;-1.0226,.5778,-.6895;.2048,-.2147,-1.455;.9606,3.7825,-1.5715;4.305,-.6399,-.0766;2.6959,1.0629,.8833;1.5506,.2853,-1.9795;2.3035,.0111,-1.4174;-1.3821,1.9383,-.0261;-1.0596,1.8049,.9141;1.4907,1.255,-1.9009;-2.3603,1.8848,-.0071;3.3562,-.4857,-.0337;2.9361,-1.3315,.2711;.9034,2.9126,-1.1648;-.0202,2.7985,-.8536;2.2114,1.8396,1.2123;1.9552,2.341,.4222;-3.8994,.913,-.0641;-4.7053,.9674,.457;-3.6241,-.0181,-.0548;-.2696,1.3194,2.2715;.6753,1.4906,2.0572;-.3607,.3573,2.2477;1.9679,-2.6458,.7142;1.177,-2.2816,1.1429;1.5974,-3.1441,-.0253; 0.5182708 0.4334953 0.3181604 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.72D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99387753705 -1012.99387754 1 1.009874344488e+03 -4.599292789027e+03 1.477520647140e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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. PT93.600S Fri Sep 30 00:40:49 2022 -24.66432 -24.65898 -24.65462 -19.18159 -19.16560 -19.15780 -19.14979 -19.14951 -19.14933 -19.14686 -19.12630 -19.12519 -6.88192 -1.21798 -1.17534 -1.17287 -1.08387 -1.05575 -1.05207 -1.04427 -1.03711 -1.03379 -1.02915 -1.01910 -1.00697 -0.61167 -0.59942 -0.58588 -0.57539 -0.56823 -0.56137 -0.55686 -0.55576 -0.54856 -0.54110 -0.53213 -0.51906 -0.50904 -0.47278 -0.45303 -0.44954 -0.44349 -0.43151 -0.42704 -0.42281 -0.41374 -0.40875 -0.40510 -0.40210 -0.39266 -0.38635 -0.38434 -0.37936 -0.36165 -0.35595 -0.35467 -0.34576 -0.34317 -0.34177 -0.33011 -0.31645 -0.02061 0.00031 0.00714 0.02831 0.03508 0.05351 0.05928 0.07081 0.07750 0.08386 0.09740 0.10919 0.11097 0.11894 0.12594 0.12693 0.13649 0.13723 0.14509 0.15090 0.15338 0.15679 0.16529 0.17296 0.17968 0.18259 0.18724 0.19135 0.19711 0.20167 0.20678 0.21409 0.21756 0.22112 0.22333 0.22550 0.22929 0.23477 0.23863 0.24415 0.24758 0.24953 0.25727 0.26646 0.27127 0.27293 0.28112 0.28280 0.28662 0.29106 0.29801 0.30041 0.31019 0.31467 0.32112 0.33475 0.34882 0.35022 0.35712 0.36779 0.37015 0.38514 0.40280 0.40973 0.41209 0.42403 0.43065 0.43303 0.45518 0.47732 0.48215 0.48717 0.49156 0.50871 0.51433 0.51787 0.53382 0.53809 0.54867 0.55086 0.56492 0.57167 0.57962 0.58668 0.59574 0.60235 0.60572 0.61873 0.61988 0.64192 0.64435 0.64729 0.66732 0.68961 0.71229 0.78813 0.88303 0.92010 0.93056 0.93852 0.94895 0.96010 0.96660 0.97116 0.97693 0.99282 1.00082 1.00244 1.01858 1.02716 1.03357 1.03567 1.04330 1.05113 1.05747 1.05931 1.06770 1.07824 1.07961 1.09815 1.10869 1.11550 1.15205 1.16504 1.20303 1.22366 1.23058 1.24039 1.27748 1.27882 1.28703 1.29179 1.29993 1.30858 1.31743 1.32341 1.33198 1.34677 1.35216 1.36112 1.36574 1.37500 1.38060 1.39045 1.40223 1.41192 1.41928 1.42315 1.42975 1.44275 1.46212 1.46306 1.47397 1.48487 1.49271 1.50574 1.51489 1.52692 1.53217 1.54563 1.55501 1.56602 1.58468 1.60747 1.61424 1.62780 1.63994 1.65063 1.66692 1.68580 1.69802 1.71326 1.73607 1.74418 1.75844 1.77374 1.77710 1.78277 1.80430 1.86050 1.86894 1.95301 1.97648 1.99940 2.01663 2.02602 2.03508 2.07989 2.10241 2.11430 2.13466 2.19386 2.19782 2.21416 2.24349 2.25397 2.27373 2.28860 2.31575 2.32427 2.33710 2.36202 2.37441 2.39573 2.40700 2.43995 2.47474 2.49475 2.51018 2.56891 2.58454 2.63366 2.66124 2.67373 2.68437 2.69696 2.71086 2.75409 2.78360 2.80110 2.81554 2.82085 2.90635 2.92798 3.04952 3.06277 3.08439 3.09911 3.10401 3.10780 3.11068 3.11944 3.12407 3.13146 3.14198 3.15280 3.15793 3.16754 3.18667 3.21266 3.21698 3.27377 3.28342 3.28882 3.29949 3.30403 3.32404 3.33003 3.34011 3.35468 3.45589 3.63126 3.64897 3.67884 3.68468 3.69298 3.71041 3.72198 3.72730 3.76541 3.79067 3.80071 3.80594 3.80823 3.82939 3.83611 3.87117 3.87333 3.88390 3.88877 3.89545 3.89871 3.90979 3.92365 3.92569 3.95063 3.96047 3.97650 4.07522 4.23427 4.25747 4.38929 4.63140 4.65785 4.94728 4.96610 4.97569 4.98466 4.99962 5.00688 5.03585 5.06113 5.10322 5.34883 5.36802 5.38516 5.40096 5.40980 5.41029 5.45259 5.48974 5.52897 5.57945 5.61591 5.62908 5.64007 5.64273 5.65130 5.65531 5.74241 5.75621 6.31087 6.32796 6.37609 6.39785 6.44145 6.44158 6.53789 6.60267 6.65913 14.55130 49.85823 49.86895 49.88619 49.89541 49.90800 49.92136 49.92967 49.93227 49.97104 66.82152 66.83738 66.84613 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.941261 -0.370365 -0.345438 -0.465048 -0.848549 0.513481 0.543635 0.326321 0.313777 0.366841 -0.666582 0.371273 -0.897206 0.433134 0.336659 0.441080 -0.778678 0.435548 -0.705518 0.354907 -0.645979 0.310088 -0.607106 0.291804 0.302502 -0.606012 0.382663 0.264605 -0.573063 0.296107 0.283857 -0.00000 1.2196 2.6528 -1.4226 3.2478 -63.2174 -78.7402 -91.8157 -6.3556 -8.9416 -9.6877 14.7070 -0.8158 -13.8913 -6.3556 -8.9416 -9.6877 -10.8612 48.5258 -5.2307 10.0415 -2.0546 11.3069 -7.9955 -4.5598 -38.2139 -8.4446 -1303.7105 -1345.9535 -761.4120 -116.0812 -165.1917 22.6060 -106.0885 12.0049 -64.8238 -623.9133 -481.8064 -370.7001 13.7278 -73.9259 9.8720 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-061 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9938775 RMSD=1.468e-09 Dipole=0.0656695,1.1282853,-0.5961651 Quadrupole=12.5083083,-2.6555928,-9.8527155,3.8083803,1.8730094,-9.1318132 PG=C01 [X(B1F3H18O9)] 0 -0.2344632454 -1.7774483541 -0.1625865457 0 0.8434659191 -2.5591587826 -0.5255089742 0 -1.4638975186 -2.429046584 -0.238781593 0 -0.0460971717 -1.2838792128 1.1667392243 0 -0.3007590444 -0.6035903968 -1.1105385171 0 -1.0202263305 0.0780303118 -0.8781080802 0 0.5566803612 -0.085512202 -1.3330167082 0 -0.540517543 3.8047720165 -1.8065946403 0 4.0499863273 1.4697162094 0.7335544915 0 1.6956772558 2.2715782355 1.2071088678 0 1.6133046805 0.9601210375 -1.6885953509 0 2.2805518026 1.0818433952 -0.9828952424 0 -2.0723071138 1.141507096 -0.4508209181 0 -1.9189356685 1.2026308386 0.5383658812 0 1.1135736485 1.7954892153 -1.7383630004 0 -2.9060347977 0.6444964897 -0.5845001037 0 3.1446208935 1.1713310641 0.6029723913 0 3.093812136 0.2376265414 0.9353345485 0 -0.284124326 3.0200747652 -1.3126594196 0 -1.1015699327 2.5040855611 -1.1440002807 0 0.8613112886 2.7485746332 1.3569884873 0 0.5719680858 3.0494790715 0.4811723832 0 -3.8053340845 -0.9278570844 -0.772809813 0 -4.6368945247 -1.2332871524 -0.3997814584 0 -3.1522164981 -1.6270228378 -0.6067046676 0 -1.2839017977 1.1802042019 2.0544569312 0 -0.4926016043 1.7599612203 1.9773528528 0 -0.9301763484 0.2839342514 2.1324780505 0 2.7456047157 -1.3593217722 1.370734423 0 1.8076091514 -1.3860570304 1.6183321687 0 2.7917439535 -1.9963902926 0.6464653074 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2345,-1.7774,-.1626;.8435,-2.5592,-.5255;-1.4639,-2.429,-.2388;-.0461,-1.2839,1.1667;-.3008,-.6036,-1.1105;-1.0202,.078,-.8781;.5567,-.0855,-1.333;-.5405,3.8048,-1.8066;4.05,1.4697,.7336;1.6957,2.2716,1.2071;1.6133,.9601,-1.6886;2.2806,1.0818,-.9829;-2.0723,1.1415,-.4508;-1.9189,1.2026,.5384;1.1136,1.7955,-1.7384;-2.906,.6445,-.5845;3.1446,1.1713,.603;3.0938,.2376,.9353;-.2841,3.0201,-1.3127;-1.1016,2.5041,-1.144;.8613,2.7486,1.357;.572,3.0495,.4812;-3.8053,-.9279,-.7728;-4.6369,-1.2333,-.3998;-3.1522,-1.627,-.6067;-1.2839,1.1802,2.0545;-.4926,1.76,1.9774;-.9302,.2839,2.1325;2.7456,-1.3593,1.3707;1.8076,-1.3861,1.6183;2.7917,-1.9964,.6465; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 9Agua-BF3 CONF12 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1098.9385289133 31 31 31 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) -0.0346090522 0.000000 1.380114 0.000000 1.393519 2.328748 0.000000 1.430454 2.298122 2.301533 0.000000 1.510282 2.340034 2.333483 2.390322 0.000000 2.138269 3.248452 2.625075 2.642939 1.017970 0.000000 2.204192 2.617870 3.282109 2.836936 1.026209 1.649340 0.000000 5.827316 6.637485 6.493933 5.914350 4.469411 3.870505 4.069697 0.000000 5.450106 5.300835 6.822661 4.954577 5.160258 5.499209 4.346566 5.742610 0.000000 4.690003 5.202331 5.845459 3.959379 4.198076 4.066438 3.647661 4.053845 2.531799 0.000000 3.638301 3.785598 4.801832 3.992754 2.538303 2.893175 1.528476 3.570002 3.473315 3.179907 0.000000 3.895351 3.940979 5.186613 3.953589 3.085473 3.451631 2.111170 4.006402 2.495505 2.560013 0.978799 0.000000 3.461365 4.711925 3.628219 3.550285 2.572737 1.555773 3.032395 3.358196 6.244433 4.268899 3.892136 4.385663 0.000000 3.494231 4.786831 3.741671 3.175706 2.932544 2.019605 3.360068 3.764308 5.978082 3.828223 4.182689 4.468167 1.002871 0.000000 4.131121 4.528458 5.170958 4.389415 2.854835 2.871029 2.003148 2.603438 3.852145 3.039952 0.974704 1.562645 3.497898 3.838110 0.000000 3.630582 4.932103 3.412616 3.868425 2.936307 1.990820 3.617124 4.132376 7.127727 5.199328 4.662947 5.220218 0.979792 1.595840 4.337446 0.000000 4.549680 4.526073 5.908444 4.065289 4.237583 4.553554 3.467729 5.130426 0.962170 1.917019 2.764204 1.808203 5.322378 5.064065 3.161737 6.188544 0.000000 4.042694 3.875581 5.409474 3.496793 4.051710 4.498817 3.418607 5.783689 1.572587 2.483063 3.098211 2.248044 5.424686 5.120201 3.673818 6.202709 0.992396 0.000000 4.933697 5.746209 5.677852 4.972735 3.629336 3.063708 3.217458 0.962008 5.037372 3.290759 2.825770 3.231571 2.733017 3.066269 1.906408 3.612202 4.340944 4.919954 0.000000 4.477341 5.459134 5.028568 4.560945 3.209372 2.441938 3.080834 1.563840 5.579755 3.661470 3.170324 3.672530 1.810925 2.278646 2.400466 2.650888 4.781034 5.202086 0.981279 0.000000 4.898440 5.631709 5.895832 4.137665 4.321586 3.958238 3.919308 3.617863 3.491675 0.972706 3.611044 3.204262 3.802231 3.284792 3.248570 4.731746 2.875716 3.386253 2.917663 3.188671 0.000000 4.935989 5.704729 5.888746 4.430576 4.079229 3.634864 3.622111 2.653671 3.828310 1.547526 3.187113 2.989037 3.391336 3.101406 2.606178 4.360746 3.187604 3.804271 1.987861 2.395698 0.970215 0.000000 3.720927 4.932914 2.832151 4.245052 3.535711 2.963060 4.477784 5.841705 8.350063 6.664652 5.810746 6.412569 2.718332 3.133155 5.704784 1.821125 7.389265 7.202383 5.317567 4.384787 6.311083 6.045862 0.000000 4.442271 5.639866 3.394653 4.850976 4.438892 3.876679 5.400142 6.643905 9.168019 7.414017 6.748116 7.317849 3.495620 3.768437 6.635749 2.560482 8.206076 7.981851 6.153945 5.198109 7.012256 6.800766 0.961213 0.000000 2.955191 4.103772 1.905001 3.593164 3.071168 2.743401 4.081630 6.145332 7.953478 6.480053 5.529375 6.082306 2.975779 3.292280 5.584909 2.284929 6.996018 6.698334 5.506346 4.643263 6.253827 6.076405 0.971075 1.549875 0.000000 3.842436 5.016448 4.279957 2.896879 3.763733 3.143923 4.057679 4.727441 5.502632 3.284355 4.738426 4.684070 2.626689 1.643868 4.529012 3.143627 4.660333 4.615763 3.965117 3.466415 2.747396 3.068170 4.335318 4.805287 4.295684 0.000000 4.142372 5.167610 4.837608 3.181419 3.893360 3.355732 3.932596 4.301373 4.718727 2.375625 4.302762 4.112577 2.962091 2.101364 4.048161 3.692155 3.932530 4.033072 3.529239 3.266100 1.787537 2.243818 5.075624 5.637860 5.022207 0.983981 0.000000 3.162378 4.277135 3.642526 2.042618 3.420676 3.018962 3.789048 5.297587 5.307079 3.420840 4.639733 4.544335 2.951835 2.088742 4.630888 3.378756 4.441940 4.198545 4.446664 3.961535 3.144084 3.554080 4.263293 4.738571 4.011526 0.966700 1.547317 0.000000 3.377382 2.941680 4.631929 2.800162 4.001022 4.615708 3.704626 6.896512 3.179759 3.783194 4.002676 3.422738 5.725774 5.386499 4.720471 6.307080 2.674486 1.691468 5.963135 6.004212 4.519465 4.995352 6.906210 7.592885 6.226253 4.811818 4.536947 4.097793 0.000000 2.737685 2.627127 3.903774 1.910655 3.536129 4.046285 3.459292 6.647445 3.737182 3.682381 4.059320 3.616710 5.071856 4.664201 4.676679 5.585164 3.059214 2.181090 5.690348 5.588114 4.249583 4.742776 6.118222 6.754832 5.441390 4.041453 3.913732 3.247874 0.970492 0.000000 3.140132 2.342225 4.368219 2.971817 3.819755 4.599855 3.544759 7.125655 3.688449 4.441986 3.947428 3.520178 5.891471 5.695255 4.783515 6.399550 3.187612 2.272778 6.201940 6.214334 5.171664 5.515027 6.832097 7.540665 6.085847 5.355752 5.164142 4.610944 0.965687 1.511805 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0745,-1.5046,-.2068;-.5523,-2.6344,-.8031;-2.4599,-1.526,-.0577;-.4673,-1.3109,1.0738;-.746,-.3193,-1.0832;-1.0226,.5778,-.6895;.2048,-.2147,-1.455;.9606,3.7825,-1.5715;4.305,-.6399,-.0766;2.6959,1.0629,.8833;1.5506,.2853,-1.9795;2.3035,.0111,-1.4174;-1.3821,1.9383,-.0261;-1.0596,1.8049,.9141;1.4907,1.255,-1.9009;-2.3603,1.8848,-.0071;3.3562,-.4857,-.0337;2.9361,-1.3315,.2711;.9034,2.9126,-1.1648;-.0202,2.7985,-.8536;2.2114,1.8396,1.2123;1.9552,2.341,.4222;-3.8994,.913,-.0641;-4.7053,.9674,.457;-3.6241,-.0181,-.0548;-.2696,1.3194,2.2715;.6753,1.4906,2.0572;-.3607,.3573,2.2477;1.9679,-2.6458,.7142;1.177,-2.2816,1.1429;1.5974,-3.1441,-.0253; 0.5182708 0.4334953 0.3181604 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.72D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99387753705 -1012.99387754 1 1.009874344488e+03 -4.599292789027e+03 1.477520647140e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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 7.2690 170.57 0.0228 0.000 61 62 0.69221 -1012.72674675 2 Singlet-A 7.6357 162.38 0.0363 0.000 60 62 0.67867 61 63 -0.10365 3 Singlet-A 7.9251 156.44 0.0430 0.000 58 62 0.52559 58 63 0.17880 59 62 -0.31710 59 63 0.21045 59 64 -0.10829 4 Singlet-A 7.9326 156.30 0.0670 0.000 58 62 0.37474 58 63 0.10344 59 62 0.42747 59 63 -0.32944 59 64 0.16251 5 Singlet-A 8.0002 154.98 0.0156 0.000 57 62 0.45229 61 63 0.48368 61 64 0.17559 6 Singlet-A 8.0056 154.87 0.0216 0.000 57 62 0.50809 61 63 -0.42630 61 64 -0.16074 7 Singlet-A 8.1444 152.23 0.0030 0.000 54 62 0.15074 55 62 -0.20985 56 62 -0.11823 60 62 -0.11743 60 63 -0.13821 61 63 -0.22041 61 64 0.55576 8 Singlet-A 8.1592 151.96 0.0097 0.000 54 62 -0.15270 54 64 0.11329 55 62 0.50783 55 63 0.16309 56 62 0.20284 61 64 0.29625 9 Singlet-A 8.2085 151.04 0.0644 0.000 54 62 -0.19526 54 64 0.11746 55 62 -0.30494 55 63 -0.14712 56 62 0.50752 56 63 -0.11459 59 63 0.10101 59 64 -0.10058 10 Singlet-A 8.3393 148.67 0.0428 0.000 54 62 0.48400 54 64 -0.15031 56 62 0.18765 59 62 0.19853 59 63 0.17223 59 64 -0.12605 60 63 0.26341 11 Singlet-A 8.3881 147.81 0.0079 0.000 54 62 -0.14145 59 62 -0.16912 59 63 -0.10477 60 63 0.60294 60 64 0.12009 61 64 0.14517 61 65 -0.10280 12 Singlet-A 8.4719 146.35 0.0297 0.000 54 62 -0.21912 56 62 -0.32597 59 62 0.35649 59 63 0.36077 59 64 -0.20510 60 64 0.11386 13 Singlet-A 8.5136 145.63 0.0051 0.000 60 63 -0.13219 60 64 0.66378 14 Singlet-A 8.6778 142.87 0.0086 0.000 57 62 -0.11535 58 62 -0.22857 58 63 0.58596 58 64 0.25436 15 Singlet-A 8.7369 141.91 0.0028 0.000 57 63 0.59146 57 64 0.27917 61 65 0.16004 16 Singlet-A 8.7557 141.60 0.0083 0.000 57 63 -0.16147 60 63 0.10072 61 65 0.53543 61 66 -0.35917 17 Singlet-A 8.8244 140.50 0.0212 0.000 60 65 -0.10883 61 65 0.38024 61 66 0.53346 18 Singlet-A 8.8654 139.85 0.0059 0.000 53 62 0.38038 54 62 -0.12063 55 63 0.13864 56 63 0.13116 56 64 0.10854 57 64 -0.27234 58 63 -0.16098 58 64 0.27081 59 63 0.15580 59 64 0.18857 19 Singlet-A 8.9033 139.26 0.0034 0.000 55 63 0.17879 56 63 0.18216 57 63 -0.10852 57 64 0.18808 58 63 0.15716 58 64 -0.33413 58 65 0.14504 59 63 0.21389 59 64 0.35059 20 Singlet-A 8.9205 138.99 0.0032 0.000 52 62 -0.15220 53 62 0.10071 54 62 -0.12087 55 62 -0.19812 55 63 0.36085 55 64 0.16460 55 65 0.12627 56 63 -0.21942 58 64 -0.12018 58 65 0.11558 59 63 -0.20827 59 64 -0.29153 PT6971.100S Fri Sep 30 00:55:21 2022 -24.66432 -24.65898 -24.65462 -19.18159 -19.16560 -19.15780 -19.14979 -19.14951 -19.14933 -19.14686 -19.12630 -19.12519 -6.88192 -1.21798 -1.17534 -1.17287 -1.08387 -1.05575 -1.05207 -1.04427 -1.03711 -1.03379 -1.02915 -1.01910 -1.00697 -0.61167 -0.59942 -0.58588 -0.57539 -0.56823 -0.56137 -0.55686 -0.55576 -0.54856 -0.54110 -0.53213 -0.51906 -0.50904 -0.47278 -0.45303 -0.44954 -0.44349 -0.43151 -0.42704 -0.42281 -0.41374 -0.40875 -0.40510 -0.40210 -0.39266 -0.38635 -0.38434 -0.37936 -0.36165 -0.35595 -0.35467 -0.34576 -0.34317 -0.34177 -0.33011 -0.31645 -0.02061 0.00031 0.00714 0.02831 0.03508 0.05351 0.05928 0.07081 0.07750 0.08386 0.09740 0.10919 0.11097 0.11894 0.12594 0.12693 0.13649 0.13723 0.14509 0.15090 0.15338 0.15679 0.16529 0.17296 0.17968 0.18259 0.18724 0.19135 0.19711 0.20167 0.20678 0.21409 0.21756 0.22112 0.22333 0.22550 0.22929 0.23477 0.23863 0.24415 0.24758 0.24953 0.25727 0.26646 0.27127 0.27293 0.28112 0.28280 0.28662 0.29106 0.29801 0.30041 0.31019 0.31467 0.32112 0.33475 0.34882 0.35022 0.35712 0.36779 0.37015 0.38514 0.40280 0.40973 0.41209 0.42403 0.43065 0.43303 0.45518 0.47732 0.48215 0.48717 0.49156 0.50871 0.51433 0.51787 0.53382 0.53809 0.54867 0.55086 0.56492 0.57167 0.57962 0.58668 0.59574 0.60235 0.60572 0.61873 0.61988 0.64192 0.64435 0.64729 0.66732 0.68961 0.71229 0.78813 0.88303 0.92010 0.93056 0.93852 0.94895 0.96010 0.96660 0.97116 0.97693 0.99282 1.00082 1.00244 1.01858 1.02716 1.03357 1.03567 1.04330 1.05113 1.05747 1.05931 1.06770 1.07824 1.07961 1.09815 1.10869 1.11550 1.15205 1.16504 1.20303 1.22366 1.23058 1.24039 1.27748 1.27882 1.28703 1.29179 1.29993 1.30858 1.31743 1.32341 1.33198 1.34677 1.35216 1.36112 1.36574 1.37500 1.38060 1.39045 1.40223 1.41192 1.41928 1.42315 1.42975 1.44275 1.46212 1.46306 1.47397 1.48487 1.49271 1.50574 1.51489 1.52692 1.53217 1.54563 1.55501 1.56602 1.58468 1.60747 1.61424 1.62780 1.63994 1.65063 1.66692 1.68580 1.69802 1.71326 1.73607 1.74418 1.75844 1.77374 1.77710 1.78277 1.80430 1.86050 1.86894 1.95301 1.97648 1.99940 2.01663 2.02602 2.03508 2.07989 2.10241 2.11430 2.13466 2.19386 2.19782 2.21416 2.24349 2.25397 2.27373 2.28860 2.31575 2.32427 2.33710 2.36202 2.37441 2.39573 2.40700 2.43995 2.47474 2.49475 2.51018 2.56891 2.58454 2.63366 2.66124 2.67373 2.68437 2.69696 2.71086 2.75409 2.78360 2.80110 2.81554 2.82085 2.90635 2.92798 3.04952 3.06277 3.08439 3.09911 3.10401 3.10780 3.11068 3.11944 3.12407 3.13146 3.14198 3.15280 3.15793 3.16754 3.18667 3.21266 3.21698 3.27377 3.28342 3.28882 3.29949 3.30403 3.32404 3.33003 3.34011 3.35468 3.45589 3.63126 3.64897 3.67884 3.68468 3.69298 3.71041 3.72198 3.72730 3.76541 3.79067 3.80071 3.80594 3.80823 3.82939 3.83611 3.87117 3.87333 3.88390 3.88877 3.89545 3.89871 3.90979 3.92365 3.92569 3.95063 3.96047 3.97650 4.07522 4.23427 4.25747 4.38929 4.63140 4.65785 4.94728 4.96610 4.97569 4.98466 4.99962 5.00688 5.03585 5.06113 5.10322 5.34883 5.36802 5.38516 5.40096 5.40980 5.41029 5.45259 5.48974 5.52897 5.57945 5.61591 5.62908 5.64007 5.64273 5.65130 5.65531 5.74241 5.75621 6.31087 6.32796 6.37609 6.39785 6.44145 6.44158 6.53789 6.60267 6.65913 14.55130 49.85823 49.86895 49.88619 49.89541 49.90800 49.92136 49.92967 49.93227 49.97104 66.82152 66.83738 66.84613 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.941261 -0.370365 -0.345438 -0.465048 -0.848549 0.513481 0.543635 0.326321 0.313777 0.366841 -0.666582 0.371273 -0.897206 0.433134 0.336659 0.441080 -0.778678 0.435548 -0.705518 0.354907 -0.645979 0.310088 -0.607106 0.291804 0.302502 -0.606012 0.382663 0.264605 -0.573063 0.296107 0.283857 -0.00000 1.2196 2.6528 -1.4226 3.2478 -63.2174 -78.7402 -91.8157 -6.3556 -8.9416 -9.6877 14.7070 -0.8158 -13.8913 -6.3556 -8.9416 -9.6877 -10.8612 48.5258 -5.2307 10.0415 -2.0546 11.3069 -7.9955 -4.5598 -38.2139 -8.4446 -1303.7105 -1345.9535 -761.4120 -116.0812 -165.1917 22.6060 -106.0885 12.0049 -64.8238 -623.9133 -481.8064 -370.7001 13.7278 -73.9259 9.8720 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-061 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9938775 RMSD=1.468e-09 PG=C01 [X(B1F3H18O9)] 0 -0.2344632454 -1.7774483541 -0.1625865457 0 0.8434659191 -2.5591587826 -0.5255089742 0 -1.4638975186 -2.429046584 -0.238781593 0 -0.0460971717 -1.2838792128 1.1667392243 0 -0.3007590444 -0.6035903968 -1.1105385171 0 -1.0202263305 0.0780303118 -0.8781080802 0 0.5566803612 -0.085512202 -1.3330167082 0 -0.540517543 3.8047720165 -1.8065946403 0 4.0499863273 1.4697162094 0.7335544915 0 1.6956772558 2.2715782355 1.2071088678 0 1.6133046805 0.9601210375 -1.6885953509 0 2.2805518026 1.0818433952 -0.9828952424 0 -2.0723071138 1.141507096 -0.4508209181 0 -1.9189356685 1.2026308386 0.5383658812 0 1.1135736485 1.7954892153 -1.7383630004 0 -2.9060347977 0.6444964897 -0.5845001037 0 3.1446208935 1.1713310641 0.6029723913 0 3.093812136 0.2376265414 0.9353345485 0 -0.284124326 3.0200747652 -1.3126594196 0 -1.1015699327 2.5040855611 -1.1440002807 0 0.8613112886 2.7485746332 1.3569884873 0 0.5719680858 3.0494790715 0.4811723832 0 -3.8053340845 -0.9278570844 -0.772809813 0 -4.6368945247 -1.2332871524 -0.3997814584 0 -3.1522164981 -1.6270228378 -0.6067046676 0 -1.2839017977 1.1802042019 2.0544569312 0 -0.4926016043 1.7599612203 1.9773528528 0 -0.9301763484 0.2839342514 2.1324780505 0 2.7456047157 -1.3593217722 1.370734423 0 1.8076091514 -1.3860570304 1.6183321687 0 2.7917439535 -1.9963902926 0.6464653074 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2345,-1.7774,-.1626;.8435,-2.5592,-.5255;-1.4639,-2.429,-.2388;-.0461,-1.2839,1.1667;-.3008,-.6036,-1.1105;-1.0202,.078,-.8781;.5567,-.0855,-1.333;-.5405,3.8048,-1.8066;4.05,1.4697,.7336;1.6957,2.2716,1.2071;1.6133,.9601,-1.6886;2.2806,1.0818,-.9829;-2.0723,1.1415,-.4508;-1.9189,1.2026,.5384;1.1136,1.7955,-1.7384;-2.906,.6445,-.5845;3.1446,1.1713,.603;3.0938,.2376,.9353;-.2841,3.0201,-1.3127;-1.1016,2.5041,-1.144;.8613,2.7486,1.357;.572,3.0495,.4812;-3.8053,-.9279,-.7728;-4.6369,-1.2333,-.3998;-3.1522,-1.627,-.6067;-1.2839,1.1802,2.0545;-.4926,1.76,1.9774;-.9302,.2839,2.1325;2.7456,-1.3593,1.3707;1.8076,-1.3861,1.6183;2.7917,-1.9964,.6465; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-BF3 CONF12 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1098.9385289133 31 31 31 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) -0.0346090522 0.000000 1.380114 0.000000 1.393519 2.328748 0.000000 1.430454 2.298122 2.301533 0.000000 1.510282 2.340034 2.333483 2.390322 0.000000 2.138269 3.248452 2.625075 2.642939 1.017970 0.000000 2.204192 2.617870 3.282109 2.836936 1.026209 1.649340 0.000000 5.827316 6.637485 6.493933 5.914350 4.469411 3.870505 4.069697 0.000000 5.450106 5.300835 6.822661 4.954577 5.160258 5.499209 4.346566 5.742610 0.000000 4.690003 5.202331 5.845459 3.959379 4.198076 4.066438 3.647661 4.053845 2.531799 0.000000 3.638301 3.785598 4.801832 3.992754 2.538303 2.893175 1.528476 3.570002 3.473315 3.179907 0.000000 3.895351 3.940979 5.186613 3.953589 3.085473 3.451631 2.111170 4.006402 2.495505 2.560013 0.978799 0.000000 3.461365 4.711925 3.628219 3.550285 2.572737 1.555773 3.032395 3.358196 6.244433 4.268899 3.892136 4.385663 0.000000 3.494231 4.786831 3.741671 3.175706 2.932544 2.019605 3.360068 3.764308 5.978082 3.828223 4.182689 4.468167 1.002871 0.000000 4.131121 4.528458 5.170958 4.389415 2.854835 2.871029 2.003148 2.603438 3.852145 3.039952 0.974704 1.562645 3.497898 3.838110 0.000000 3.630582 4.932103 3.412616 3.868425 2.936307 1.990820 3.617124 4.132376 7.127727 5.199328 4.662947 5.220218 0.979792 1.595840 4.337446 0.000000 4.549680 4.526073 5.908444 4.065289 4.237583 4.553554 3.467729 5.130426 0.962170 1.917019 2.764204 1.808203 5.322378 5.064065 3.161737 6.188544 0.000000 4.042694 3.875581 5.409474 3.496793 4.051710 4.498817 3.418607 5.783689 1.572587 2.483063 3.098211 2.248044 5.424686 5.120201 3.673818 6.202709 0.992396 0.000000 4.933697 5.746209 5.677852 4.972735 3.629336 3.063708 3.217458 0.962008 5.037372 3.290759 2.825770 3.231571 2.733017 3.066269 1.906408 3.612202 4.340944 4.919954 0.000000 4.477341 5.459134 5.028568 4.560945 3.209372 2.441938 3.080834 1.563840 5.579755 3.661470 3.170324 3.672530 1.810925 2.278646 2.400466 2.650888 4.781034 5.202086 0.981279 0.000000 4.898440 5.631709 5.895832 4.137665 4.321586 3.958238 3.919308 3.617863 3.491675 0.972706 3.611044 3.204262 3.802231 3.284792 3.248570 4.731746 2.875716 3.386253 2.917663 3.188671 0.000000 4.935989 5.704729 5.888746 4.430576 4.079229 3.634864 3.622111 2.653671 3.828310 1.547526 3.187113 2.989037 3.391336 3.101406 2.606178 4.360746 3.187604 3.804271 1.987861 2.395698 0.970215 0.000000 3.720927 4.932914 2.832151 4.245052 3.535711 2.963060 4.477784 5.841705 8.350063 6.664652 5.810746 6.412569 2.718332 3.133155 5.704784 1.821125 7.389265 7.202383 5.317567 4.384787 6.311083 6.045862 0.000000 4.442271 5.639866 3.394653 4.850976 4.438892 3.876679 5.400142 6.643905 9.168019 7.414017 6.748116 7.317849 3.495620 3.768437 6.635749 2.560482 8.206076 7.981851 6.153945 5.198109 7.012256 6.800766 0.961213 0.000000 2.955191 4.103772 1.905001 3.593164 3.071168 2.743401 4.081630 6.145332 7.953478 6.480053 5.529375 6.082306 2.975779 3.292280 5.584909 2.284929 6.996018 6.698334 5.506346 4.643263 6.253827 6.076405 0.971075 1.549875 0.000000 3.842436 5.016448 4.279957 2.896879 3.763733 3.143923 4.057679 4.727441 5.502632 3.284355 4.738426 4.684070 2.626689 1.643868 4.529012 3.143627 4.660333 4.615763 3.965117 3.466415 2.747396 3.068170 4.335318 4.805287 4.295684 0.000000 4.142372 5.167610 4.837608 3.181419 3.893360 3.355732 3.932596 4.301373 4.718727 2.375625 4.302762 4.112577 2.962091 2.101364 4.048161 3.692155 3.932530 4.033072 3.529239 3.266100 1.787537 2.243818 5.075624 5.637860 5.022207 0.983981 0.000000 3.162378 4.277135 3.642526 2.042618 3.420676 3.018962 3.789048 5.297587 5.307079 3.420840 4.639733 4.544335 2.951835 2.088742 4.630888 3.378756 4.441940 4.198545 4.446664 3.961535 3.144084 3.554080 4.263293 4.738571 4.011526 0.966700 1.547317 0.000000 3.377382 2.941680 4.631929 2.800162 4.001022 4.615708 3.704626 6.896512 3.179759 3.783194 4.002676 3.422738 5.725774 5.386499 4.720471 6.307080 2.674486 1.691468 5.963135 6.004212 4.519465 4.995352 6.906210 7.592885 6.226253 4.811818 4.536947 4.097793 0.000000 2.737685 2.627127 3.903774 1.910655 3.536129 4.046285 3.459292 6.647445 3.737182 3.682381 4.059320 3.616710 5.071856 4.664201 4.676679 5.585164 3.059214 2.181090 5.690348 5.588114 4.249583 4.742776 6.118222 6.754832 5.441390 4.041453 3.913732 3.247874 0.970492 0.000000 3.140132 2.342225 4.368219 2.971817 3.819755 4.599855 3.544759 7.125655 3.688449 4.441986 3.947428 3.520178 5.891471 5.695255 4.783515 6.399550 3.187612 2.272778 6.201940 6.214334 5.171664 5.515027 6.832097 7.540665 6.085847 5.355752 5.164142 4.610944 0.965687 1.511805 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0745,-1.5046,-.2068;-.5523,-2.6344,-.8031;-2.4599,-1.526,-.0577;-.4673,-1.3109,1.0738;-.746,-.3193,-1.0832;-1.0226,.5778,-.6895;.2048,-.2147,-1.455;.9606,3.7825,-1.5715;4.305,-.6399,-.0766;2.6959,1.0629,.8833;1.5506,.2853,-1.9795;2.3035,.0111,-1.4174;-1.3821,1.9383,-.0261;-1.0596,1.8049,.9141;1.4907,1.255,-1.9009;-2.3603,1.8848,-.0071;3.3562,-.4857,-.0337;2.9361,-1.3315,.2711;.9034,2.9126,-1.1648;-.0202,2.7985,-.8536;2.2114,1.8396,1.2123;1.9552,2.341,.4222;-3.8994,.913,-.0641;-4.7053,.9674,.457;-3.6241,-.0181,-.0548;-.2696,1.3194,2.2715;.6753,1.4906,2.0572;-.3607,.3573,2.2477;1.9679,-2.6458,.7142;1.177,-2.2816,1.1429;1.5974,-3.1441,-.0253; 0.5182708 0.4334953 0.3181604 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= 669 RedAO= T EigKep= 4.24D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 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= 740 740 740 740 740 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00112144590 -1013.04383591186 -0.042714465966 -1013.04405834528 -0.000222433412 -1013.04435877545 -0.000300430171 -1013.04437845589 -0.000019680445 -1013.04437976571 -0.000001309816 -1013.04437987078 -0.000000105070 -1013.04437988431 -0.000000013532 -1013.04437988450 -0.000000000188 -1013.04437988453 -0.000000000036 -1013.04437988 10 1.009729624916e+03 -4.599568691750e+03 1.477890767089e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 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. PT3209.100S Fri Sep 30 01:02:03 2022 -24.66019 -24.65599 -24.65129 -19.17751 -19.16380 -19.15561 -19.14829 -19.14754 -19.14741 -19.14539 -19.12543 -19.12441 -6.86977 -1.21246 -1.17069 -1.16796 -1.07945 -1.05296 -1.04918 -1.04149 -1.03415 -1.03095 -1.02621 -1.01670 -1.00461 -0.60642 -0.59502 -0.58302 -0.57231 -0.56505 -0.55840 -0.55354 -0.55278 -0.54502 -0.53858 -0.52927 -0.51470 -0.50484 -0.47108 -0.45102 -0.44722 -0.44104 -0.42959 -0.42461 -0.42159 -0.41215 -0.40708 -0.40371 -0.40050 -0.39098 -0.38419 -0.38286 -0.37806 -0.36054 -0.35443 -0.35302 -0.34466 -0.34200 -0.34092 -0.32947 -0.31627 -0.02028 0.00034 0.00700 0.02798 0.03434 0.05294 0.05856 0.07055 0.07636 0.08324 0.09670 0.10926 0.11001 0.11780 0.12485 0.12593 0.13420 0.13499 0.14381 0.14957 0.15268 0.15606 0.16376 0.17049 0.17704 0.18100 0.18361 0.18654 0.19327 0.19868 0.20079 0.20758 0.21372 0.21635 0.21778 0.22303 0.22497 0.23140 0.23173 0.24078 0.24319 0.24732 0.25330 0.26364 0.26820 0.26959 0.27676 0.27747 0.27943 0.28322 0.28623 0.29121 0.29980 0.30905 0.31267 0.32516 0.33439 0.33691 0.34411 0.35785 0.36144 0.36403 0.38502 0.39274 0.39573 0.40160 0.40604 0.41483 0.42360 0.43085 0.45144 0.46477 0.47025 0.47190 0.48101 0.49180 0.49725 0.50078 0.50581 0.51081 0.51663 0.52863 0.53263 0.54111 0.54476 0.55191 0.55385 0.56632 0.56882 0.57897 0.58667 0.59843 0.60614 0.61119 0.62065 0.63008 0.63428 0.64905 0.65188 0.66195 0.66939 0.67237 0.68078 0.68840 0.70409 0.71603 0.72605 0.72681 0.74577 0.74860 0.75581 0.76684 0.77516 0.78480 0.80105 0.80301 0.81161 0.82170 0.82768 0.83795 0.84174 0.84893 0.85666 0.86172 0.87578 0.88147 0.88573 0.89136 0.89622 0.90522 0.92062 0.92376 0.93223 0.93550 0.93897 0.95098 0.95832 0.97074 0.97271 0.97695 0.99009 0.99323 1.01116 1.01438 1.02307 1.02729 1.02984 1.03448 1.03987 1.04388 1.04903 1.06066 1.06383 1.06545 1.07370 1.07885 1.08719 1.10104 1.10823 1.10983 1.11913 1.12350 1.13703 1.14368 1.14877 1.15089 1.16501 1.17252 1.18159 1.18357 1.19406 1.20380 1.21233 1.22069 1.23135 1.23664 1.24330 1.24706 1.25518 1.26310 1.27164 1.27462 1.28954 1.30126 1.30493 1.31044 1.33034 1.33896 1.34214 1.34663 1.35967 1.36250 1.36355 1.36707 1.37874 1.39062 1.40036 1.41011 1.41493 1.41841 1.42433 1.44396 1.44749 1.46101 1.46873 1.47846 1.48120 1.49018 1.49878 1.50156 1.50934 1.51771 1.52329 1.53289 1.53610 1.54973 1.55467 1.56218 1.57998 1.59715 1.61550 1.62081 1.63339 1.64219 1.65357 1.66776 1.66819 1.68437 1.70098 1.70720 1.72941 1.74904 1.75561 1.78494 1.79839 1.80688 1.81693 1.83253 1.84758 1.86008 1.88747 1.89961 1.92805 1.94329 1.95951 1.97877 1.99067 2.00716 2.02741 2.04171 2.05748 2.07985 2.08845 2.10943 2.14227 2.16223 2.16926 2.18891 2.19534 2.21031 2.24120 2.24458 2.27115 2.29591 2.31009 2.35842 2.38674 2.43115 2.53277 2.55985 2.60229 2.65158 2.66331 2.68892 2.70025 2.71291 2.73090 2.73674 2.76593 2.77893 2.79450 2.79889 2.81578 2.82013 2.83664 2.86922 2.87035 2.93639 2.94422 2.99368 3.03327 3.05664 3.08892 3.10655 3.14717 3.15177 3.16338 3.17627 3.18799 3.19843 3.21492 3.24057 3.25625 3.26635 3.27377 3.29387 3.31024 3.32690 3.33356 3.34227 3.34883 3.35768 3.37442 3.38525 3.38611 3.39716 3.40973 3.41295 3.42269 3.42678 3.43139 3.43806 3.44957 3.45618 3.46765 3.47179 3.48112 3.48401 3.49101 3.50517 3.51407 3.53562 3.54295 3.55004 3.56260 3.58471 3.59159 3.63494 3.66502 3.70248 3.74443 3.78756 3.80241 3.81432 3.82327 3.85402 3.86926 3.90649 3.96094 3.98428 3.99652 4.01089 4.04730 4.06486 4.08550 4.10665 4.12001 4.13958 4.14995 4.16153 4.17077 4.21088 4.21926 4.22240 4.23947 4.26974 4.27467 4.30177 4.30795 4.31733 4.33067 4.34346 4.35026 4.36866 4.38409 4.39982 4.43082 4.59614 4.60706 4.61600 4.61954 4.63028 4.63667 4.66366 4.67373 4.68319 4.69048 4.71836 4.72839 4.74937 4.75551 4.76554 4.77748 4.79211 4.79547 4.80183 4.80754 4.82169 4.83433 4.84536 4.87294 4.88644 4.88787 4.89787 4.92215 4.93046 4.96348 4.97681 4.99387 5.04751 5.06207 5.07060 5.07717 5.08348 5.08999 5.09726 5.10651 5.12585 5.14187 5.14549 5.14841 5.15537 5.17368 5.17991 5.19780 5.20030 5.20732 5.24357 5.25006 5.25744 5.26679 5.27581 5.27798 5.28573 5.29321 5.30561 5.30848 5.31580 5.32691 5.34346 5.35546 5.35878 5.36966 5.38876 5.39996 5.41389 5.42323 5.43518 5.44265 5.44817 5.45277 5.45994 5.46598 5.46880 5.48200 5.49285 5.50359 5.51179 5.54018 5.54650 5.57329 5.58091 5.58649 5.59141 5.59611 5.61318 5.61618 5.63115 5.63754 5.64730 5.68843 5.69480 5.70215 5.72048 5.73621 5.75150 5.76812 5.77442 5.78751 5.79753 5.82969 5.83902 5.85599 5.89210 5.91855 5.97337 6.09364 6.40830 6.47538 6.48753 6.53298 6.55909 6.61917 6.63801 6.64294 6.64931 6.66777 6.69890 6.71899 6.73247 6.74978 6.77191 6.78163 6.85929 6.90444 6.90788 6.91707 6.92560 6.94632 6.98075 6.98235 6.98977 6.99534 6.99819 7.00168 7.02320 7.02503 7.03090 7.04879 7.07211 7.07545 7.09360 7.12679 7.13019 7.14908 7.18957 7.23262 7.33470 7.36985 7.42874 7.44392 7.47067 7.64897 8.01015 8.04817 14.32853 14.33028 14.35445 14.37413 14.37722 14.38390 14.38860 14.39253 14.39566 14.40328 14.40593 14.41371 14.41959 14.42083 14.42725 14.43455 14.43645 14.44628 14.44976 14.45968 14.46082 14.46545 14.46846 14.48853 14.49572 14.52658 14.59888 14.64109 14.65317 14.65661 14.66136 14.67667 14.68410 14.69357 14.70888 14.77787 14.96000 15.02251 15.02718 15.04168 15.04857 15.07358 15.07422 15.08409 15.08665 16.01085 19.33413 19.35648 19.36639 19.37351 19.38304 19.39221 19.40383 19.42501 19.44879 19.47879 19.51164 19.55899 19.59114 19.61626 19.63228 49.97956 49.99313 50.00103 50.01156 50.03978 50.05630 50.08423 50.09850 50.10830 66.98707 67.06652 67.08269 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.188032 -0.346794 -0.433127 -0.489498 -1.122698 0.605107 0.653706 0.282696 0.261450 0.354049 -0.691677 0.359990 -0.888675 0.472880 0.312456 0.390529 -0.738635 0.477766 -0.630059 0.351819 -0.638469 0.288845 -0.590353 0.242816 0.344726 -0.671509 0.400230 0.274461 -0.615784 0.313954 0.281763 -0.00000 1.2327 2.6787 -1.3812 3.2562 -63.1113 -78.0054 -90.4856 -6.4141 -8.4635 -9.2234 14.0895 -0.8046 -13.2849 -6.4141 -8.4635 -9.2234 -9.7196 47.1822 -4.8537 9.9123 -1.4352 10.9199 -7.4745 -3.8600 -36.4649 -8.1081 -1313.8844 -1342.6977 -751.2455 -117.9996 -156.9237 21.8996 -102.8516 10.7207 -60.0552 -616.3449 -477.3979 -366.2627 12.8641 -70.5283 9.7162 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-061 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0443799 RMSD=2.974e-09 Dipole=0.0623507,1.1402448,-0.5806042 Quadrupole=12.1494087,-2.7502749,-9.3991339,3.5043877,1.8781774,-8.6955518 PG=C01 [X(B1F3H18O9)] 0 -0.2344632454 -1.7774483541 -0.1625865457 0 0.8434659191 -2.5591587826 -0.5255089742 0 -1.4638975186 -2.429046584 -0.238781593 0 -0.0460971717 -1.2838792128 1.1667392243 0 -0.3007590444 -0.6035903968 -1.1105385171 0 -1.0202263305 0.0780303118 -0.8781080802 0 0.5566803612 -0.085512202 -1.3330167082 0 -0.540517543 3.8047720165 -1.8065946403 0 4.0499863273 1.4697162094 0.7335544915 0 1.6956772558 2.2715782355 1.2071088678 0 1.6133046805 0.9601210375 -1.6885953509 0 2.2805518026 1.0818433952 -0.9828952424 0 -2.0723071138 1.141507096 -0.4508209181 0 -1.9189356685 1.2026308386 0.5383658812 0 1.1135736485 1.7954892153 -1.7383630004 0 -2.9060347977 0.6444964897 -0.5845001037 0 3.1446208935 1.1713310641 0.6029723913 0 3.093812136 0.2376265414 0.9353345485 0 -0.284124326 3.0200747652 -1.3126594196 0 -1.1015699327 2.5040855611 -1.1440002807 0 0.8613112886 2.7485746332 1.3569884873 0 0.5719680858 3.0494790715 0.4811723832 0 -3.8053340845 -0.9278570844 -0.772809813 0 -4.6368945247 -1.2332871524 -0.3997814584 0 -3.1522164981 -1.6270228378 -0.6067046676 0 -1.2839017977 1.1802042019 2.0544569312 0 -0.4926016043 1.7599612203 1.9773528528 0 -0.9301763484 0.2839342514 2.1324780505 0 2.7456047157 -1.3593217722 1.370734423 0 1.8076091514 -1.3860570304 1.6183321687 0 2.7917439535 -1.9963902926 0.6464653074