Gaussian 16 GINC-CIBELES2-175 LAMSABHI Optimization 8h2O-BF3/ CONF4 water EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2019,.0904,1.3427;1.1263,.6535,2.609;.8979,1.0481,.3744;2.4692,-.4335,1.1064;.2148,-1.0412,1.2989;.1367,-1.5612,.4032;-.7687,-.7673,1.5406;.7573,-1.1309,-3.7354;-2.055,2.504,2.864;-2.1654,-.4158,1.7372;-2.1662,.5664,1.8072;-.2082,-2.308,-.837;-1.1627,-2.1095,-.8952;-2.5376,-.6196,.8511;.1772,-1.806,-1.5915;.6442,-.7299,-2.8675;1.4971,-.2822,-2.6564;-1.9766,2.3014,1.926;-1.039,2.4139,1.7399;-1.5746,.8277,-2.2993;-1.2424,1.4128,-1.6103;-.7863,.322,-2.5823;2.9397,.5067,-2.1758;3.1156,.1468,-1.2997;2.6566,1.4115,-2.0028;-2.765,-1.1104,-.833;-3.6129,-1.3681,-1.2079;-2.4221,-.3785,-1.3993; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084100/Gau-11544.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084100/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF4/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 8h2O-BF3/ CONF4 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 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 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 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 0 1 0 1 1 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 (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 1 1 1 1 5 5 6 7 8 9 10 10 11 12 12 13 14 15 16 16 17 18 20 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 18 13 15 26 26 16 17 22 23 19 21 22 28 24 25 27 28 1.3879 1.3955 1.3915 1.5023 1.0387 1.0492 1.4882 1.4536 0.9627 0.9628 0.9846 0.9824 1.7494 0.9767 0.9848 1.8892 1.7689 1.7333 0.9862 1.7984 1.713 0.9625 0.963 0.9784 1.7272 0.9634 0.9637 0.9622 0.9868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 12 10 8 8 8 15 15 17 9 9 11 21 21 22 17 17 24 13 13 13 14 14 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 13 14 16 16 16 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 26 26 15 17 22 17 22 22 11 19 19 22 28 28 24 25 25 14 27 28 27 28 28 110.0437 110.9369 107.2431 109.8132 110.7085 108.0504 116.85 114.3664 104.9986 104.5709 101.0594 105.7113 100.0249 106.9732 103.4884 159.1267 164.7893 115.8991 106.2839 118.6901 110.9355 91.8387 112.8585 105.4244 104.0694 102.0276 104.0671 102.7534 100.664 103.7074 103.6106 103.9539 93.9599 126.3632 94.5148 123.9482 107.2132 106.3322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 5 5 10 12 16 16 20 5 5 10 12 16 16 20 6 7 11 15 17 22 28 6 7 11 15 17 22 28 12 10 18 16 23 20 26 12 10 18 16 23 20 26 14 13 1 1 1 1 1 14 13 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 171.2968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.5013 173.762 177.2033 175.9805 173.2602 171.8963 182.794 181.5873 180.6342 189.4264 180.4799 185.2294 184.1604 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 14 14 7 11 6 15 6 6 6 13 13 13 12 12 12 10 10 10 8 8 15 15 17 17 8 8 15 15 22 22 21 21 21 22 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 14 14 13 13 16 16 16 16 16 16 26 26 26 26 26 26 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 26 26 26 26 8 17 22 8 17 22 14 27 28 13 27 28 21 28 21 28 21 28 24 25 24 25 24 25 13 14 27 13 14 27 178.9747 55.7646 58.9094 -64.3006 -61.3771 175.4129 5.2749 114.2651 -122.4529 -13.4626 -120.5314 -13.815 5.6786 112.395 -102.8944 4.8628 151.9228 -100.3201 0.4562 109.1959 42.4388 -67.8812 162.0889 38.0984 -75.9737 -95.122 140.8875 26.8154 -57.6089 164.1367 50.0305 18.297 158.0303 -77.6755 -153.2036 102.2834 86.8995 -17.6135 -25.5063 -130.0193 -128.3059 123.9113 -1.091 -108.8737 98.8465 -8.9362 -93.1975 0.7171 137.531 13.0304 106.945 -116.2411 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 372 A 360 A 560 372 935.6539132635 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.82D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 35 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00216 0.00302 0.00326 0.00508 0.00534 0.00599 0.00658 0.00927 0.01109 0.01617 0.01838 0.02024 0.02233 0.02653 0.02748 0.03141 0.03243 0.03638 0.03896 0.04084 0.04271 0.04718 0.04862 0.05104 0.05375 0.05495 0.05639 0.06206 0.06369 0.06653 0.06678 0.06753 0.07116 0.07259 0.07489 0.08338 0.08598 0.08699 0.09072 0.09621 0.10062 0.10814 0.11203 0.12027 0.12644 0.13591 0.14159 0.14730 0.15294 0.15587 0.16635 0.19175 0.25134 0.25279 0.27169 0.30610 0.33045 0.36821 0.43200 0.43850 0.45299 0.46930 0.47660 0.48818 0.49573 0.50533 0.50588 0.51381 0.52567 0.54790 0.54882 0.54990 0.55095 0.55234 0.55267 0.59759 0.96228 -7.83479695e-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 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 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.62964 2.69486 2.65778 2.80923 1.95273 1.96041 2.86877 2.84711 1.82333 1.82488 1.85836 1.85688 3.40009 1.84890 1.85946 3.56857 3.41371 3.35834 1.86280 3.45224 3.32157 1.83313 1.83164 1.85088 3.34115 1.83588 1.82499 1.82336 1.86566 1.90557 1.94382 1.89957 1.90121 1.92814 1.88566 2.02525 2.00166 1.85184 1.77789 1.74452 1.83756 1.73937 1.88767 1.81890 2.74240 2.82963 2.12161 1.86483 2.19379 1.92045 1.46019 1.86646 1.94659 1.83183 1.67004 1.80564 1.79763 1.76535 1.75973 1.91483 1.82971 1.69185 2.25480 1.57827 2.18577 1.74195 1.85990 3.00531 3.04189 2.91463 3.04929 2.95888 2.94484 2.92048 3.20123 3.18245 3.09178 3.26695 3.14128 3.20602 3.22672 -2.93634 1.17645 1.25483 -0.91557 -0.82327 -2.99367 0.13395 2.00979 -2.09024 -0.21440 -2.08757 -0.20474 0.13821 2.02105 -1.68196 0.18086 2.83300 -1.58736 -0.20287 1.63549 0.65932 -1.28959 2.95423 0.71502 -1.11249 -1.52990 2.51408 0.68657 -0.99328 2.70492 0.75087 0.55969 -3.10701 -1.03978 -2.87111 1.59060 1.25989 -0.56159 -0.62986 -2.45133 -2.74395 1.64164 -0.39447 -2.29206 1.11859 -0.77900 -1.31206 0.36924 2.69684 0.52723 2.20853 -1.74705 0.00002 -0.00001 0.00003 -0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00004 -0.00008 0.00004 0.00011 -0.00002 0.00007 0.00019 -0.00018 0.00001 0.00000 0.00001 0.00002 -0.00028 -0.00001 0.00001 0.00006 -0.00021 0.00002 -0.00001 -0.00024 0.00022 -0.00001 0.00001 0.00002 -0.00021 0.00001 0.00000 -0.00000 0.00002 0.00006 -0.00000 -0.00004 0.00001 0.00002 -0.00005 -0.00010 -0.00025 -0.00005 0.00026 0.00012 -0.00000 -0.00004 0.00006 -0.00002 -0.00005 -0.00016 -0.00028 -0.00006 0.00011 -0.00022 0.00020 0.00030 0.00037 0.00001 0.00020 -0.00005 -0.00018 -0.00004 0.00005 -0.00026 -0.00002 0.00004 -0.00005 0.00009 -0.00002 -0.00000 -0.00001 0.00006 0.00000 0.00005 -0.00002 -0.00001 -0.00020 0.00016 -0.00001 -0.00010 -0.00015 0.00014 -0.00002 -0.00006 0.00008 -0.00029 0.00010 -0.00036 0.00004 -0.00035 0.00004 0.00005 0.00014 0.00036 0.00045 0.00017 0.00015 -0.00027 -0.00029 -0.00029 -0.00013 -0.00050 -0.00033 -0.00132 -0.00100 0.00009 0.00004 -0.00022 0.00033 -0.00005 -0.00028 0.00027 -0.00011 -0.00008 -0.00003 -0.00008 0.00122 0.00115 0.00112 -0.00030 -0.00008 -0.00013 0.00009 0.00007 0.00030 0.00032 0.00039 -0.00028 -0.00021 -0.00005 0.00002 0.00016 0.00020 0.00019 0.00007 0.00011 0.00010 0.00003 -0.00004 0.00006 -0.00006 0.00002 0.00002 -0.00015 -0.00008 0.00001 0.00000 -0.00002 0.00001 0.00009 0.00001 0.00003 -0.00004 -0.00006 -0.00020 0.00000 -0.00022 0.00002 -0.00000 0.00000 0.00001 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0.00001 0.00000 -0.00001 0.00003 -0.00019 0.00000 0.00004 0.00002 -0.00027 -0.00018 -0.00001 -0.00046 0.00023 -0.00001 0.00001 0.00003 0.00004 0.00001 0.00000 0.00001 0.00001 0.00007 -0.00004 -0.00003 0.00003 0.00001 -0.00004 -0.00006 -0.00021 -0.00013 0.00032 0.00026 0.00010 0.00008 -0.00001 -0.00006 -0.00002 -0.00014 -0.00030 -0.00007 0.00014 -0.00032 0.00022 0.00037 0.00044 -0.00001 0.00012 -0.00004 -0.00030 0.00010 0.00003 -0.00029 -0.00004 -0.00007 -0.00002 0.00011 0.00008 -0.00004 -0.00005 0.00006 -0.00004 -0.00007 0.00018 -0.00008 -0.00017 0.00007 -0.00002 0.00011 -0.00011 0.00006 -0.00010 0.00011 0.00019 -0.00047 -0.00003 -0.00054 -0.00011 -0.00055 -0.00012 -0.00011 0.00012 0.00026 0.00049 0.00025 0.00022 -0.00019 -0.00022 -0.00038 -0.00028 -0.00075 -0.00065 -0.00133 -0.00087 0.00008 0.00008 -0.00034 0.00038 -0.00011 -0.00026 0.00046 -0.00003 0.00003 0.00003 0.00000 0.00106 0.00102 0.00096 -0.00055 -0.00021 -0.00034 -0.00001 -0.00001 0.00032 0.00057 0.00068 -0.00019 -0.00007 0.00006 0.00017 0.00015 0.00007 0.00016 0.00006 -0.00002 0.00008 2.62963 2.69474 2.65789 2.80928 1.95273 1.96049 2.86881 2.84684 1.82334 1.82488 1.85835 1.85691 3.39990 1.84890 1.85950 3.56859 3.41345 3.35816 1.86279 3.45178 3.32180 1.83312 1.83165 1.85091 3.34119 1.83589 1.82500 1.82336 1.86567 1.90564 1.94379 1.89954 1.90124 1.92815 1.88562 2.02519 2.00145 1.85171 1.77821 1.74479 1.83766 1.73946 1.88765 1.81884 2.74238 2.82949 2.12131 1.86476 2.19393 1.92013 1.46041 1.86683 1.94702 1.83182 1.67015 1.80561 1.79733 1.76544 1.75976 1.91454 1.82967 1.69177 2.25479 1.57838 2.18584 1.74191 1.85985 3.00537 3.04185 2.91457 3.04948 2.95880 2.94467 2.92056 3.20121 3.18256 3.09167 3.26701 3.14118 3.20612 3.22690 -2.93680 1.17641 1.25429 -0.91568 -0.82382 -2.99379 0.13384 2.00991 -2.08998 -0.21391 -2.08732 -0.20452 0.13802 2.02083 -1.68234 0.18059 2.83225 -1.58800 -0.20419 1.63462 0.65941 -1.28950 2.95389 0.71541 -1.11260 -1.53015 2.51455 0.68654 -0.99325 2.70495 0.75087 0.56075 -3.10599 -1.03881 -2.87166 1.59039 1.25955 -0.56159 -0.62987 -2.45101 -2.74338 1.64233 -0.39466 -2.29213 1.11865 -0.77883 -1.31191 0.36930 2.69700 0.52729 2.20851 -1.74697 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.001198 0.000355 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.917156e-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 1 1 1 1 5 5 6 7 8 9 10 10 11 12 12 13 14 15 16 16 17 18 20 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 18 13 15 26 26 16 17 22 23 19 21 22 28 24 25 27 28 1.3915 1.4261 1.4064 1.4866 1.0333 1.0374 1.5181 1.5066 0.9649 0.9657 0.9834 0.9826 1.7993 0.9784 0.984 1.8884 1.8065 1.7772 0.9857 1.8268 1.7577 0.97 0.9693 0.9794 1.7681 0.9715 0.9657 0.9649 0.9873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 12 10 8 8 8 15 15 17 9 9 11 21 21 22 17 17 24 13 13 13 14 14 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 13 14 16 16 16 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 26 26 15 17 22 17 22 22 11 19 19 22 28 28 24 25 25 14 27 28 27 28 28 109.1813 111.3728 108.8374 108.9313 110.474 108.0406 116.0382 114.6867 106.1027 101.8658 99.9539 105.2842 99.6587 108.1553 104.2151 157.1281 162.1257 121.5594 106.8468 125.6949 110.0337 83.6629 106.9401 111.5313 104.9564 95.686 103.4558 102.9967 101.1468 100.8249 109.7116 104.8348 96.9357 129.1906 90.4282 125.2353 99.8061 106.5643 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 5 5 10 12 16 16 20 5 5 10 12 16 16 6 7 11 15 17 22 28 6 7 11 15 17 22 12 10 18 16 23 20 26 12 10 18 16 23 20 14 13 1 1 1 1 1 14 13 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 172.1918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.2877 166.9961 174.7117 169.5316 168.7268 167.3313 183.4169 182.341 177.1459 187.1824 179.9821 183.6913 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 14 14 7 11 6 15 6 6 6 13 13 13 12 12 12 10 10 10 8 8 15 15 17 17 8 8 15 15 22 22 21 21 21 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 14 14 13 13 16 16 16 16 16 16 26 26 26 26 26 26 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 26 26 26 26 8 17 22 8 17 22 14 27 28 13 27 28 21 28 21 28 21 28 24 25 24 25 24 25 13 14 27 13 14 -168.2397 67.4055 71.8967 -52.4581 -47.1697 -171.5245 7.6746 115.1524 -119.7621 -12.2843 -119.6091 -11.7306 7.9191 115.7975 -96.3694 10.3628 162.319 -90.9489 -11.6234 93.7065 37.7765 -73.8879 169.2648 40.9677 -63.7412 -87.6565 144.0463 39.3374 -56.9105 154.9807 43.0218 32.0679 -178.0187 -59.5747 -164.5024 91.1348 72.1862 -32.1766 -36.0882 -140.451 -157.217 94.0592 -22.6016 -131.3255 64.0903 -44.6335 -75.1755 21.1557 154.5175 30.2083 126.5394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0289516512 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2019,.0904,1.3427;1.1263,.6535,2.609;.8979,1.0481,.3744;2.4692,-.4335,1.1064;.2148,-1.0412,1.2989;.1367,-1.5612,.4032;-.7687,-.7673,1.5406;.7573,-1.1309,-3.7354;-2.055,2.5039,2.864;-2.1654,-.4158,1.7372;-2.1662,.5664,1.8072;-.2082,-2.308,-.8371;-1.1627,-2.1095,-.8952;-2.5376,-.6196,.8511;.1772,-1.806,-1.5915;.6442,-.7299,-2.8675;1.4971,-.2822,-2.6564;-1.9765,2.3014,1.926;-1.039,2.4139,1.7399;-1.5746,.8277,-2.2993;-1.2424,1.4128,-1.6103;-.7863,.322,-2.5823;2.9397,.5067,-2.1758;3.1156,.1468,-1.2997;2.6566,1.4115,-2.0028;-2.765,-1.1104,-.833;-3.6129,-1.3681,-1.2079;-2.4221,-.3785,-1.3993; 0.000000 1.387884 0.000000 1.395498 2.280626 0.000000 1.391497 2.289695 2.280365 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3.11771 3.11780 3.13150 3.14509 3.14992 3.16243 3.17213 3.17983 3.20853 3.23814 3.29713 3.30089 3.31436 3.32679 3.33365 3.33745 3.34828 3.36319 3.47153 3.59751 3.64580 3.68109 3.69086 3.70306 3.74321 3.74706 3.77758 3.80320 3.80635 3.81066 3.82624 3.83636 3.83989 3.87778 3.88799 3.90434 3.90957 3.92450 3.93167 3.94168 3.95025 3.95666 3.97337 3.98493 4.10615 4.26484 4.28188 4.40808 4.65228 4.66043 4.99076 4.99473 5.00732 5.01376 5.02057 5.02831 5.04677 5.12469 5.37185 5.38770 5.39992 5.40683 5.42502 5.47075 5.48546 5.59820 5.60090 5.61418 5.66396 5.67274 5.67935 5.68793 5.73241 5.79331 6.32041 6.33404 6.34998 6.40744 6.41498 6.45981 6.46951 6.60144 6.60981 14.58304 49.87099 49.89324 49.90130 49.92216 49.92687 49.92735 49.95428 49.99454 66.83212 66.83708 66.86030 1-A. 2.0711 6.1357 4.2082 7.7230 -63.2700 -77.8319 -82.4111 3.6499 -4.4609 -12.2166 11.2343 -3.3275 -7.9068 3.6499 -4.4609 -12.2166 -7.9842 83.6352 27.9668 4.7338 12.2697 27.6381 -0.4885 -23.8639 -11.3342 5.9497 -1447.5072 -1278.0666 -701.0129 239.3084 -157.0924 -78.0120 -129.2780 38.3461 -43.4902 -509.1944 -395.5725 -381.1269 -31.0227 -9.9964 -3.4500 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0667,.1983,1.2553;1.2499,.6207,2.5685;.5039,1.265,.4943;2.2839,-.1892,.6669;.1584,-.9785,1.2518;.0935,-1.4988,.3614;-.8177,-.7733,1.537;.7488,-1.0286,-3.8781;-1.8256,2.6508,2.5694;-2.275,-.491,1.7949;-2.2901,.4921,1.8148;-.2161,-2.3014,-.8894;-1.1813,-2.1515,-.946;-2.653,-.7382,.9222;.1495,-1.8161,-1.6634;.6727,-.7254,-2.9653;1.5341,-.3078,-2.7302;-1.9323,2.2515,1.6967;-1.0295,2.1435,1.3587;-1.2845,.8734,-1.7769;-.7891,1.0906,-.9726;-.6418,.3602,-2.3087;2.9541,.4389,-2.0121;2.7763,.298,-1.0675;2.914,1.3964,-2.1312;-2.8036,-1.1933,-.8195;-3.6351,-1.3377,-1.2872;-2.3793,-.4053,-1.2364; 0.000000 1.391548 0.000000 1.426057 2.296529 0.000000 1.406439 2.311054 2.305020 0.000000 1.486578 2.341406 2.393030 2.341575 0.000000 2.150895 3.271160 2.797266 2.570287 1.033341 0.000000 2.138768 2.698524 2.643595 3.273888 1.037406 1.654890 0.000000 5.287535 6.673044 4.943508 4.870184 5.164034 4.315530 5.642891 0.000000 4.013353 3.685152 3.413730 5.345445 4.340978 5.077150 3.715651 7.857257 0.000000 3.454457 3.776126 3.535209 4.706103 2.540480 2.946253 1.506624 6.451005 3.266898 0.000000 3.415763 3.621639 3.185572 4.764847 2.911138 3.428927 1.961196 6.629975 2.333499 0.983400 0.000000 3.534683 4.758637 3.892608 3.624055 2.544664 1.518088 2.929943 3.388689 6.251288 3.836974 4.406584 0.000000 3.926892 5.093787 4.072674 4.296477 2.828593 1.939136 2.862980 3.685578 5.986246 3.386129 3.979925 0.978394 0.000000 3.850178 4.448489 3.763268 4.973896 2.840785 2.904472 1.935785 5.890629 3.857900 0.982621 1.562712 3.415242 2.766450 0.000000 3.663072 5.005767 3.778200 3.554309 3.033218 2.050298 3.502247 2.425727 6.463130 4.426575 4.835073 0.983986 1.548645 3.962519 0.000000 4.338391 5.724289 3.994839 4.009565 4.255888 3.464156 4.742785 0.964863 6.947922 5.603878 5.754111 2.753715 3.090092 5.115966 1.777158 0.000000 4.044615 5.386931 3.732625 3.480945 4.266050 3.612748 4.894576 1.566510 6.937431 5.917773 5.993499 3.228973 3.735806 5.572937 2.308734 0.985749 0.000000 3.661164 3.680493 2.890359 4.979375 3.873174 4.466676 3.227505 7.001824 0.965684 2.765513 1.799252 5.510167 5.189756 3.171348 5.671858 6.114076 6.177692 0.000000 2.861478 2.996327 1.967304 4.110808 3.341996 3.939745 2.929821 6.375630 1.535274 2.946494 2.127005 5.047031 4.876589 3.336226 5.118785 5.461218 5.412992 0.970049 0.000000 3.895833 5.036761 2.917149 4.453636 3.832018 3.478245 3.729752 3.488092 4.726797 3.949747 3.749260 3.465305 3.138632 3.428636 3.050068 2.792656 3.201344 3.792698 3.392661 0.000000 3.033709 4.113080 1.963144 3.710738 3.182276 3.043585 3.126142 3.911298 4.006807 3.516877 3.221919 3.441081 3.265846 3.226316 3.131712 3.066866 3.231466 3.127227 2.569293 0.969262 0.000000 3.955655 5.237700 3.160415 4.209076 3.887138 3.335545 4.013121 2.515002 5.517718 4.497981 4.442744 3.046236 2.908019 3.961136 2.403946 1.826845 2.314839 4.613679 4.096439 0.979446 1.529901 0.000000 3.781029 4.890737 3.601113 2.832140 4.525296 4.191803 5.319033 3.240185 6.980651 6.534671 6.492317 4.338173 4.994810 6.437039 3.615561 2.732917 1.757700 6.396734 5.489760 4.267276 3.939176 3.608968 0.000000 2.885805 3.956521 2.921940 1.867627 3.723179 3.530957 4.565935 3.710852 6.319833 5.859305 5.832120 3.967774 4.655897 5.874495 3.424146 3.012340 2.162114 5.798921 4.876059 4.162202 3.653650 3.637004 0.971504 0.000000 4.039370 5.045630 3.566399 3.277342 4.967769 4.748761 5.664736 3.690600 6.792237 6.775184 6.593348 5.001357 5.546534 6.698659 4.264006 3.197069 2.273159 6.234701 5.318783 4.245761 3.892205 3.707992 0.965745 1.535225 0.000000 4.606546 5.585642 4.325372 5.394501 3.620748 3.143391 3.110145 4.690610 5.217093 2.758189 3.169150 2.815671 1.888405 1.806459 3.133897 4.111954 4.821936 4.353896 4.361858 2.737816 3.049240 3.050339 6.102266 5.781070 6.412383 0.000000 5.561495 6.524144 5.203766 6.338184 4.578881 4.079960 4.028910 5.101641 5.835746 3.473630 3.844406 3.574412 2.607648 2.491085 3.833266 4.663480 5.464796 4.968409 5.090043 3.264094 3.754388 3.589738 6.862899 6.620406 7.146952 0.964880 0.000000 4.295094 5.357335 3.754786 5.041372 3.599968 3.140595 3.204005 4.141498 4.912343 3.034325 3.181702 2.897400 2.137436 2.201247 2.927089 3.522256 4.190007 3.982653 3.879843 1.768062 2.199164 2.180578 5.455268 5.206111 5.662746 0.987266 1.564877 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.165,-1.6251,-.4293;-1.0437,-2.6971,-.5524;-.1904,-1.1505,.9152;1.1504,-2.0005,-.756;-.5838,-.5511,-1.3679;.0922,.2177,-1.5082;-1.4883,-.0999,-1.1343;3.4701,2.1285,.3792;-3.491,-1.2345,1.7825;-2.7154,.6832,-.746;-2.9066,.328,.1508;.9047,1.4794,-1.7375;.2597,2.1481,-1.4308;-2.3123,1.5664,-.5942;1.6218,1.5089,-1.0644;2.7186,1.525,.3338;3.0697,.6187,.4981;-2.8766,-.49,1.7531;-2.0013,-.8922,1.6393;.2659,1.6315,1.665;-.0033,.7165,1.4927;1.1699,1.6774,1.2907;3.4039,-1.095,.701;2.6356,-1.485,.2523;3.2987,-1.3397,1.6293;-1.1016,2.8845,-.3488;-1.3134,3.8109,-.1817;-.6492,2.5485,.4618; 0.5999380 0.5237552 0.3847243 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.45D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 8.14847665e-01 2.41398222e+00 1.65561636e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.005150435 -0.006574247 -0.001459068 -0.001024686 0.004450663 0.009551766 -0.003706960 0.005879453 -0.006679650 0.008412381 -0.003892718 -0.003144944 -0.000749585 -0.001239632 -0.000022413 0.001296668 0.002835041 0.003333116 0.004268099 -0.000329261 -0.000788746 0.000255569 -0.001012271 -0.002469958 -0.001191019 0.001359281 0.003553657 -0.002240594 0.000239050 0.001695055 -0.000371629 0.000446349 0.000077216 0.000225012 -0.002621371 -0.001036932 -0.002597542 0.000368429 0.000315817 -0.000537585 -0.000914233 -0.001233539 0.000648207 0.000729779 -0.001118877 -0.001720414 0.000144294 0.000549924 0.001003676 0.000288312 -0.000095345 -0.002807457 -0.000744898 -0.001384499 0.004668606 0.000403548 -0.002032275 -0.002106722 0.000274334 -0.000729228 0.000609723 0.002767076 0.001990578 0.002737408 -0.002001686 -0.000849729 0.000707304 -0.000463597 -0.002154667 0.000762634 -0.001996900 0.004381481 -0.000395128 0.003185596 -0.000079401 0.001286315 -0.001529847 0.001662458 -0.002415955 -0.000877380 -0.000809636 0.000134111 0.000826836 -0.001022161 0.009551766 0.002652675 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.558709992286 -936.558710408993 -0.000000416706 -936.558710404216 0.000000004777 -936.558710417396 -0.000000013180 -936.558710417474 -0.000000000079 -936.558710417532 -0.000000000058 -936.558710418 6 9.335133672589e+02 -4.131243016824e+03 1.305298566525e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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) PT25876.800S Fri May 5 10:45:15 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.929240 -0.425808 -0.405781 -0.426605 -0.889213 0.544988 0.547393 0.342934 0.314034 -0.807217 0.430990 -0.742277 0.357009 0.411283 0.422956 -0.816377 0.461483 -0.617665 0.317816 -0.669610 0.300014 0.400587 -0.590506 0.310879 0.299529 -0.770801 0.358443 0.412279 -0.00000 -24.66082 -24.66003 -24.65147 -19.16543 -19.13497 -19.13428 -19.13221 -19.13039 -19.12944 -19.12792 -19.12279 -6.87607 -1.21493 -1.17268 -1.16820 -1.06631 -1.03088 -1.02727 -1.02333 -1.01735 -1.01251 -1.00922 -1.00133 -0.60080 -0.57836 -0.55442 -0.54960 -0.54447 -0.54012 -0.53798 -0.53254 -0.53122 -0.52478 -0.51312 -0.50389 -0.44690 -0.44286 -0.43424 -0.43176 -0.42201 -0.41139 -0.40771 -0.40324 -0.39999 -0.39895 -0.38983 -0.38224 -0.37898 -0.37415 -0.33514 -0.33347 -0.33268 -0.33062 -0.32857 -0.32814 -0.32199 -0.00547 0.01810 0.02559 0.03164 0.05892 0.06493 0.08182 0.08708 0.08839 0.10664 0.12165 0.12353 0.13046 0.13497 0.14149 0.14353 0.15364 0.15664 0.16351 0.17130 0.17494 0.18014 0.18899 0.19333 0.19607 0.19978 0.20436 0.20869 0.21605 0.22220 0.22858 0.23233 0.23693 0.24034 0.24258 0.24862 0.25898 0.26582 0.26772 0.27381 0.27533 0.27641 0.28220 0.28756 0.29121 0.29698 0.30127 0.30848 0.31340 0.32302 0.33471 0.33893 0.35012 0.35913 0.36158 0.37362 0.38856 0.40730 0.41667 0.43018 0.43600 0.45862 0.46694 0.47685 0.48018 0.49536 0.51420 0.51659 0.53706 0.53966 0.54518 0.55147 0.55765 0.56650 0.57578 0.58029 0.59259 0.60019 0.60578 0.61602 0.63641 0.64671 0.66467 0.68119 0.68439 0.71161 0.71306 0.79747 0.93268 0.93720 0.95371 0.96465 0.97029 0.98584 0.99511 0.99797 1.00310 1.00819 1.02107 1.02264 1.04083 1.05322 1.06452 1.07099 1.07539 1.08636 1.09081 1.09327 1.11215 1.11558 1.13485 1.14346 1.15538 1.18088 1.22965 1.23533 1.25597 1.27360 1.28161 1.29536 1.30097 1.30956 1.31459 1.32116 1.33288 1.33587 1.34912 1.35976 1.37177 1.37923 1.39490 1.39885 1.40161 1.40958 1.42057 1.43145 1.44122 1.45286 1.46855 1.47393 1.49100 1.50876 1.52581 1.54136 1.55524 1.56258 1.58421 1.59290 1.59727 1.60740 1.63371 1.64944 1.65640 1.68073 1.69748 1.70211 1.70628 1.73401 1.74423 1.75033 1.76765 1.79965 1.84276 1.84741 1.86636 1.97860 1.99875 2.01367 2.02313 2.04467 2.05442 2.07854 2.15050 2.16859 2.19197 2.19916 2.20567 2.24229 2.27339 2.30164 2.33418 2.35370 2.39136 2.40929 2.41206 2.42099 2.45641 2.47284 2.53103 2.56094 2.60447 2.60889 2.67735 2.69326 2.71514 2.71737 2.73803 2.74231 2.78892 2.80157 2.83092 2.87221 2.90591 2.94136 3.07426 3.07606 3.09112 3.10125 3.10997 3.11265 3.12371 3.13808 3.14621 3.14896 3.15472 3.16846 3.17540 3.20646 3.24366 3.29785 3.30353 3.30970 3.32064 3.33113 3.33479 3.34553 3.37195 3.46730 3.60997 3.66397 3.69238 3.69406 3.70851 3.72952 3.74069 3.77209 3.79072 3.80172 3.81352 3.81904 3.82637 3.84055 3.88200 3.89068 3.90443 3.91104 3.91572 3.92693 3.93422 3.94245 3.95980 3.96617 3.96862 4.08302 4.23236 4.24950 4.38111 4.64097 4.64759 4.98982 4.99928 5.00645 5.01174 5.01576 5.02824 5.09031 5.11943 5.37131 5.38141 5.39453 5.42055 5.43770 5.45833 5.47716 5.56402 5.61778 5.63004 5.65585 5.66036 5.67666 5.68608 5.72325 5.75665 6.32450 6.33106 6.37053 6.40871 6.43907 6.45955 6.51935 6.63730 6.64454 14.55797 49.87094 49.88368 49.90132 49.91179 49.92180 49.93024 49.95519 49.99470 66.82201 66.83336 66.86226 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.969012 -0.393177 -0.418343 -0.424088 -0.878708 0.559649 0.540287 0.352526 0.320318 -0.784251 0.413963 -0.734786 0.348313 0.397671 0.413712 -0.801091 0.437119 -0.643410 0.310509 -0.658508 0.304599 0.382562 -0.658501 0.336440 0.312991 -0.739187 0.361627 0.372754 -0.00000 7.61220870e-01 2.25141288e+00 1.55715327e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9348 5.7225 3.9579 7.2219 -69.0080 -68.9347 -87.0046 7.4536 3.6424 -9.0886 5.9744 6.0477 -12.0222 7.4536 3.6424 -9.0886 17.0388 93.9220 7.6827 -3.4396 15.6075 45.0339 14.8230 -28.6870 18.4778 8.7440 -1609.1878 -1087.4865 -692.4732 251.4737 -12.9793 -52.3337 -40.0840 51.4354 -33.3176 -383.7126 -365.4444 -341.2866 -43.3261 0.7414 -5.9591 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5587104 4.1E-9 1.396E-5 -3.3043282,-2.5106133,5.8149414,7.0249186,-2.9806302,7.7374861 C01 [X(B1F3H16O8)] -1.3255574 0.4883639 -2.4652468 -0.000044592 -0.000002431 -0.000007465 -0.000001998 0.000012402 0.000018024 -0.000000894 -0.000009792 0.000005863 0.000026523 -0.000007626 0.000001121 0.000018782 0.000038779 -0.000009274 -0.000007632 -0.000001186 0.000006493 -0.000021545 -0.000013012 0.000011974 0.000015593 -0.000017099 0.000003688 -0.000002035 0.000019302 -0.000012459 0.000014746 0.000039024 -0.000034408 -0.000000818 -0.000006421 -0.000002441 -0.000003479 -0.000009936 0.000032568 -0.000005745 -0.000001141 -0.000003156 -0.000012424 -0.000026636 0.000003442 0.000012198 0.000016339 -0.000010082 -0.000019421 0.000013723 0.000009119 0.000009534 -0.000013291 0.000003471 -0.000012599 -0.000001262 -0.000003903 0.000002188 0.000000867 0.000000624 0.000006011 0.000001090 -0.000016382 0.000000634 -0.000005560 0.000004484 0.000023754 -0.000006345 -0.000009903 0.000011657 -0.000006853 0.000010100 -0.000000174 -0.000009673 0.000006750 0.000002361 -0.000001468 0.000000792 0.000011154 0.000003019 0.000006047 -0.000003554 0.000003619 -0.000015884 -0.000018225 -0.000008433 0.000000796 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0667,.1983,1.2553;1.2499,.6207,2.5685;.5039,1.265,.4943;2.2839,-.1892,.6669;.1584,-.9785,1.2518;.0935,-1.4988,.3614;-.8177,-.7733,1.537;.7488,-1.0286,-3.8781;-1.8256,2.6508,2.5694;-2.275,-.491,1.7949;-2.2901,.4921,1.8148;-.2161,-2.3014,-.8894;-1.1813,-2.1515,-.946;-2.653,-.7382,.9222;.1495,-1.8161,-1.6634;.6727,-.7254,-2.9653;1.5341,-.3078,-2.7302;-1.9323,2.2515,1.6967;-1.0295,2.1435,1.3587;-1.2845,.8734,-1.7769;-.7891,1.0906,-.9726;-.6418,.3602,-2.3087;2.9541,.4389,-2.0121;2.7763,.298,-1.0675;2.914,1.3964,-2.1312;-2.8036,-1.1933,-.8195;-3.6351,-1.3377,-1.2872;-2.3793,-.4053,-1.2364; Gaussian 16 GINC-CIBELES2-175 LAMSABHI Optimization 8h2O-BF3/ CONF4 water EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0667,.1983,1.2553;1.2499,.6207,2.5685;.5039,1.265,.4943;2.2839,-.1892,.6669;.1584,-.9785,1.2518;.0935,-1.4988,.3614;-.8177,-.7733,1.537;.7488,-1.0286,-3.8781;-1.8256,2.6508,2.5694;-2.275,-.491,1.7949;-2.2901,.4921,1.8148;-.2161,-2.3014,-.8894;-1.1813,-2.1515,-.946;-2.653,-.7382,.9222;.1495,-1.8161,-1.6634;.6727,-.7254,-2.9653;1.5341,-.3078,-2.7302;-1.9323,2.2515,1.6967;-1.0295,2.1435,1.3587;-1.2845,.8734,-1.7769;-.7891,1.0906,-.9726;-.6418,.3602,-2.3087;2.9541,.4389,-2.0121;2.7763,.298,-1.0675;2.914,1.3964,-2.1312;-2.8036,-1.1933,-.8195;-3.6351,-1.3377,-1.2872;-2.3793,-.4053,-1.2364; Optimization 8h2O-BF3/ CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 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 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 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 0 1 0 1 1 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 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 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/8H2O/8h2O-BF3/water/CONF4/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 1 1 1 1 5 5 6 7 8 9 10 10 11 12 12 13 14 15 16 16 17 18 20 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 18 13 15 26 26 16 17 22 23 19 21 22 28 24 25 27 28 1.3915 1.4261 1.4064 1.4866 1.0333 1.0374 1.5181 1.5066 0.9649 0.9657 0.9834 0.9826 1.7993 0.9784 0.984 1.8884 1.8065 1.7772 0.9857 1.8268 1.7577 0.97 0.9693 0.9794 1.7681 0.9715 0.9657 0.9649 0.9873 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 12 10 8 8 8 15 15 17 9 9 11 21 21 22 17 17 24 13 13 13 14 14 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 13 14 16 16 16 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 26 26 15 17 22 17 22 22 11 19 19 22 28 28 24 25 25 14 27 28 27 28 28 109.1813 111.3728 108.8374 108.9313 110.474 108.0406 116.0382 114.6867 106.1027 101.8658 99.9539 105.2842 99.6587 108.1553 104.2151 157.1281 162.1257 121.5594 106.8468 125.6949 110.0337 83.6629 106.9401 111.5313 104.9564 95.686 103.4558 102.9967 101.1468 100.8249 109.7116 104.8348 96.9357 129.1906 90.4282 125.2353 99.8061 106.5643 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 5 5 10 12 16 16 20 5 5 10 12 16 16 20 6 7 11 15 17 22 28 6 7 11 15 17 22 28 12 10 18 16 23 20 26 12 10 18 16 23 20 26 14 13 1 1 1 1 1 14 13 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 172.1918 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.2877 166.9961 174.7117 169.5316 168.7268 167.3313 183.4169 182.341 177.1459 187.1824 179.9821 183.6913 184.8773 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 14 14 7 11 6 15 6 6 6 13 13 13 12 12 12 10 10 10 8 8 15 15 17 17 8 8 15 15 22 22 21 21 21 22 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 14 14 13 13 16 16 16 16 16 16 26 26 26 26 26 26 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 26 26 26 26 8 17 22 8 17 22 14 27 28 13 27 28 21 28 21 28 21 28 24 25 24 25 24 25 13 14 27 13 14 27 -168.2397 67.4055 71.8967 -52.4581 -47.1697 -171.5245 7.6746 115.1524 -119.7621 -12.2843 -119.6091 -11.7306 7.9191 115.7975 -96.3694 10.3628 162.319 -90.9489 -11.6234 93.7065 37.7765 -73.8879 169.2648 40.9677 -63.7412 -87.6565 144.0463 39.3374 -56.9105 154.9807 43.0218 32.0679 -178.0187 -59.5747 -164.5024 91.1348 72.1862 -32.1766 -36.0882 -140.451 -157.217 94.0592 -22.6016 -131.3255 64.0903 -44.6335 -75.1755 21.1557 154.5175 30.2083 126.5394 -100.0987 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00037 0.00069 0.00099 0.00120 0.00165 0.00210 0.00257 0.00301 0.00379 0.00419 0.00550 0.00606 0.00666 0.00678 0.00798 0.00848 0.00911 0.01021 0.01035 0.01070 0.01128 0.01189 0.01259 0.01312 0.01388 0.01454 0.01559 0.01713 0.01807 0.01857 0.01924 0.02106 0.02178 0.02345 0.02418 0.02561 0.02930 0.03126 0.03453 0.03754 0.04219 0.04380 0.04782 0.05407 0.05626 0.06158 0.06701 0.07345 0.07731 0.08076 0.09696 0.10352 0.13669 0.14476 0.18837 0.19137 0.23596 0.27215 0.28934 0.30591 0.34094 0.39063 0.41024 0.42510 0.44258 0.44692 0.45497 0.45605 0.46417 0.47818 0.49385 0.50117 0.50836 0.52563 0.52574 0.52813 0.52830 0.80402 Angle between quadratic step and forces= 72.48 degrees. 1 2 3 0.00160167 0.00000290 0.00000000 0.00000221 0.00000105 0.00000105 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 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 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.62964 2.69486 2.65778 2.80923 1.95273 1.96041 2.86877 2.84711 1.82333 1.82488 1.85836 1.85688 3.40009 1.84890 1.85946 3.56857 3.41371 3.35834 1.86280 3.45224 3.32157 1.83313 1.83164 1.85088 3.34115 1.83588 1.82499 1.82336 1.86566 1.90557 1.94382 1.89957 1.90121 1.92814 1.88566 2.02525 2.00166 1.85184 1.77789 1.74452 1.83756 1.73937 1.88767 1.81890 2.74240 2.82963 2.12161 1.86483 2.19379 1.92045 1.46019 1.86646 1.94659 1.83183 1.67004 1.80564 1.79763 1.76535 1.75973 1.91483 1.82971 1.69185 2.25480 1.57827 2.18577 1.74195 1.85990 3.00531 3.04189 2.91463 3.04929 2.95888 2.94484 2.92048 3.20123 3.18245 3.09178 3.26695 3.14128 3.20602 3.22672 -2.93634 1.17645 1.25483 -0.91557 -0.82327 -2.99367 0.13395 2.00979 -2.09024 -0.21440 -2.08757 -0.20474 0.13821 2.02105 -1.68196 0.18086 2.83300 -1.58736 -0.20287 1.63549 0.65932 -1.28959 2.95423 0.71502 -1.11249 -1.52990 2.51408 0.68657 -0.99328 2.70492 0.75087 0.55969 -3.10701 -1.03978 -2.87111 1.59060 1.25989 -0.56159 -0.62986 -2.45133 -2.74395 1.64164 -0.39447 -2.29206 1.11859 -0.77900 -1.31206 0.36924 2.69684 0.52723 2.20853 -1.74705 0.00002 -0.00001 0.00003 -0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00007 0.00020 -0.00024 0.00004 0.00025 -0.00029 -0.00103 0.00001 0.00000 -0.00002 -0.00002 -0.00049 -0.00001 0.00011 0.00051 0.00024 -0.00054 0.00002 -0.00072 -0.00005 -0.00000 -0.00000 0.00001 0.00113 0.00002 0.00001 0.00002 -0.00009 0.00002 -0.00015 0.00006 0.00001 0.00002 0.00004 0.00009 0.00012 -0.00027 0.00022 0.00082 0.00022 0.00043 -0.00015 -0.00004 0.00002 -0.00028 -0.00204 -0.00005 0.00220 -0.00172 -0.00018 0.00172 0.00261 0.00004 0.00040 -0.00002 -0.00064 0.00051 0.00025 -0.00066 -0.00002 -0.00081 0.00022 -0.00012 0.00074 -0.00020 -0.00010 -0.00012 -0.00005 0.00011 0.00057 0.00003 -0.00011 -0.00049 0.00001 0.00033 -0.00003 -0.00062 0.00017 0.00063 0.00008 -0.00103 -0.00083 -0.00110 -0.00090 -0.00115 -0.00095 0.00109 0.00155 0.00121 0.00167 -0.00076 -0.00068 -0.00079 -0.00071 -0.00229 -0.00164 -0.00327 -0.00263 -0.00462 -0.00406 0.00128 0.00131 -0.00227 0.00187 -0.00012 -0.00167 0.00247 0.00048 -0.00084 -0.00126 -0.00108 0.00374 0.00392 0.00403 -0.00362 -0.00299 -0.00129 -0.00065 0.00075 0.00138 0.00310 0.00319 -0.00109 -0.00100 -0.00123 -0.00115 0.00065 -0.00016 0.00056 0.00057 -0.00023 0.00048 0.00010 -0.00007 0.00020 -0.00024 0.00004 0.00025 -0.00029 -0.00103 0.00001 0.00000 -0.00002 -0.00002 -0.00049 -0.00001 0.00011 0.00051 0.00024 -0.00054 0.00002 -0.00072 -0.00005 -0.00000 -0.00000 0.00001 0.00113 0.00002 0.00001 0.00002 -0.00009 0.00002 -0.00015 0.00006 0.00001 0.00002 0.00004 0.00009 0.00012 -0.00027 0.00022 0.00082 0.00022 0.00043 -0.00015 -0.00004 0.00002 -0.00029 -0.00204 -0.00006 0.00220 -0.00172 -0.00018 0.00172 0.00261 0.00004 0.00040 -0.00002 -0.00064 0.00051 0.00025 -0.00066 -0.00002 -0.00081 0.00022 -0.00012 0.00074 -0.00020 -0.00011 -0.00012 -0.00005 0.00011 0.00057 0.00003 -0.00011 -0.00049 0.00001 0.00033 -0.00003 -0.00062 0.00017 0.00063 0.00008 -0.00103 -0.00083 -0.00110 -0.00090 -0.00115 -0.00095 0.00109 0.00155 0.00121 0.00167 -0.00076 -0.00068 -0.00079 -0.00071 -0.00229 -0.00164 -0.00327 -0.00262 -0.00462 -0.00406 0.00128 0.00131 -0.00227 0.00187 -0.00012 -0.00166 0.00247 0.00048 -0.00084 -0.00126 -0.00108 0.00374 0.00392 0.00403 -0.00363 -0.00299 -0.00129 -0.00065 0.00075 0.00139 0.00310 0.00318 -0.00109 -0.00100 -0.00123 -0.00115 0.00065 -0.00016 0.00056 0.00057 -0.00023 0.00048 2.62974 2.69478 2.65798 2.80899 1.95277 1.96066 2.86848 2.84607 1.82334 1.82488 1.85834 1.85686 3.39961 1.84889 1.85958 3.56908 3.41395 3.35780 1.86282 3.45152 3.32152 1.83313 1.83164 1.85089 3.34228 1.83590 1.82500 1.82338 1.86558 1.90559 1.94368 1.89963 1.90122 1.92815 1.88570 2.02534 2.00178 1.85157 1.77811 1.74534 1.83778 1.73980 1.88752 1.81885 2.74242 2.82934 2.11958 1.86477 2.19599 1.91873 1.46002 1.86818 1.94920 1.83188 1.67043 1.80563 1.79699 1.76585 1.75998 1.91417 1.82970 1.69104 2.25502 1.57815 2.18651 1.74175 1.85979 3.00520 3.04184 2.91474 3.04986 2.95891 2.94473 2.91999 3.20124 3.18278 3.09175 3.26633 3.14145 3.20664 3.22680 -2.93737 1.17562 1.25373 -0.91647 -0.82442 -2.99462 0.13504 2.01134 -2.08903 -0.21274 -2.08833 -0.20542 0.13743 2.02034 -1.68425 0.17922 2.82973 -1.58998 -0.20749 1.63143 0.66061 -1.28828 2.95196 0.71689 -1.11262 -1.53156 2.51655 0.68705 -0.99412 2.70367 0.74979 0.56343 -3.10309 -1.03574 -2.87473 1.58761 1.25860 -0.56224 -0.62911 -2.44994 -2.74085 1.64483 -0.39556 -2.29306 1.11736 -0.78015 -1.31141 0.36908 2.69740 0.52781 2.20829 -1.74657 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.005314 0.001602 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.869116e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 955.8924009055 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0311375287 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.391548 0.000000 1.426057 2.296529 0.000000 1.406439 2.311054 2.305020 0.000000 1.486578 2.341406 2.393030 2.341575 0.000000 2.150895 3.271160 2.797266 2.570287 1.033341 0.000000 2.138768 2.698524 2.643595 3.273888 1.037406 1.654890 0.000000 5.287535 6.673044 4.943508 4.870184 5.164034 4.315530 5.642891 0.000000 4.013353 3.685152 3.413730 5.345445 4.340978 5.077150 3.715651 7.857257 0.000000 3.454457 3.776126 3.535209 4.706103 2.540480 2.946253 1.506624 6.451005 3.266898 0.000000 3.415763 3.621639 3.185572 4.764847 2.911138 3.428927 1.961196 6.629975 2.333499 0.983400 0.000000 3.534683 4.758637 3.892608 3.624055 2.544664 1.518088 2.929943 3.388689 6.251288 3.836974 4.406584 0.000000 3.926892 5.093787 4.072674 4.296477 2.828593 1.939136 2.862980 3.685578 5.986246 3.386129 3.979925 0.978394 0.000000 3.850178 4.448489 3.763268 4.973896 2.840785 2.904472 1.935785 5.890629 3.857900 0.982621 1.562712 3.415242 2.766450 0.000000 3.663072 5.005767 3.778200 3.554309 3.033218 2.050298 3.502247 2.425727 6.463130 4.426575 4.835073 0.983986 1.548645 3.962519 0.000000 4.338391 5.724289 3.994839 4.009565 4.255888 3.464156 4.742785 0.964863 6.947922 5.603878 5.754111 2.753715 3.090092 5.115966 1.777158 0.000000 4.044615 5.386931 3.732625 3.480945 4.266050 3.612748 4.894576 1.566510 6.937431 5.917773 5.993499 3.228973 3.735806 5.572937 2.308734 0.985749 0.000000 3.661164 3.680493 2.890359 4.979375 3.873174 4.466676 3.227505 7.001824 0.965684 2.765513 1.799252 5.510167 5.189756 3.171348 5.671858 6.114076 6.177692 0.000000 2.861478 2.996327 1.967304 4.110808 3.341996 3.939745 2.929821 6.375630 1.535274 2.946494 2.127005 5.047031 4.876589 3.336226 5.118785 5.461218 5.412992 0.970049 0.000000 3.895833 5.036761 2.917149 4.453636 3.832018 3.478245 3.729752 3.488092 4.726797 3.949747 3.749260 3.465305 3.138632 3.428636 3.050068 2.792656 3.201344 3.792698 3.392661 0.000000 3.033709 4.113080 1.963144 3.710738 3.182276 3.043585 3.126142 3.911298 4.006807 3.516877 3.221919 3.441081 3.265846 3.226316 3.131712 3.066866 3.231466 3.127227 2.569293 0.969262 0.000000 3.955655 5.237700 3.160415 4.209076 3.887138 3.335545 4.013121 2.515002 5.517718 4.497981 4.442744 3.046236 2.908019 3.961136 2.403946 1.826845 2.314839 4.613679 4.096439 0.979446 1.529901 0.000000 3.781029 4.890737 3.601113 2.832140 4.525296 4.191803 5.319033 3.240185 6.980651 6.534671 6.492317 4.338173 4.994810 6.437039 3.615561 2.732917 1.757700 6.396734 5.489760 4.267276 3.939176 3.608968 0.000000 2.885805 3.956521 2.921940 1.867627 3.723179 3.530957 4.565935 3.710852 6.319833 5.859305 5.832120 3.967774 4.655897 5.874495 3.424146 3.012340 2.162114 5.798921 4.876059 4.162202 3.653650 3.637004 0.971504 0.000000 4.039370 5.045630 3.566399 3.277342 4.967769 4.748761 5.664736 3.690600 6.792237 6.775184 6.593348 5.001357 5.546534 6.698659 4.264006 3.197069 2.273159 6.234701 5.318783 4.245761 3.892205 3.707992 0.965745 1.535225 0.000000 4.606546 5.585642 4.325372 5.394501 3.620748 3.143391 3.110145 4.690610 5.217093 2.758189 3.169150 2.815671 1.888405 1.806459 3.133897 4.111954 4.821936 4.353896 4.361858 2.737816 3.049240 3.050339 6.102266 5.781070 6.412383 0.000000 5.561495 6.524144 5.203766 6.338184 4.578881 4.079960 4.028910 5.101641 5.835746 3.473630 3.844406 3.574412 2.607648 2.491085 3.833266 4.663480 5.464796 4.968409 5.090043 3.264094 3.754388 3.589738 6.862899 6.620406 7.146952 0.964880 0.000000 4.295094 5.357335 3.754786 5.041372 3.599968 3.140595 3.204005 4.141498 4.912343 3.034325 3.181702 2.897400 2.137436 2.201247 2.927089 3.522256 4.190007 3.982653 3.879843 1.768062 2.199164 2.180578 5.455268 5.206111 5.662746 0.987266 1.564877 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.165,-1.6251,-.4293;-1.0437,-2.6971,-.5524;-.1904,-1.1505,.9152;1.1504,-2.0005,-.756;-.5838,-.5511,-1.3679;.0922,.2177,-1.5082;-1.4883,-.0999,-1.1343;3.4701,2.1285,.3792;-3.491,-1.2345,1.7825;-2.7154,.6832,-.746;-2.9066,.328,.1508;.9047,1.4794,-1.7375;.2597,2.1481,-1.4308;-2.3123,1.5664,-.5942;1.6218,1.5089,-1.0644;2.7186,1.525,.3338;3.0697,.6187,.4981;-2.8766,-.49,1.7531;-2.0013,-.8922,1.6393;.2659,1.6315,1.665;-.0033,.7165,1.4927;1.1699,1.6774,1.2907;3.4039,-1.095,.701;2.6356,-1.485,.2523;3.2987,-1.3397,1.6293;-1.1016,2.8845,-.3488;-1.3134,3.8109,-.1817;-.6492,2.5485,.4618; 0.5999380 0.5237552 0.3847243 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= 360 RedAO= T EigKep= 1.45D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558710417531 -936.558710418 1 9.335133562335e+02 -4.131243004267e+03 1.305298564993e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8723 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= 870000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 3.99D+01 1.09D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 1.75D+00 1.39D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 2.99D-02 1.76D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.02D-04 9.42D-04. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 1.78D-07 3.36D-05. 57 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 2.36D-10 1.20D-06. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 2.32D-13 4.59D-08. 2 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 2.90D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 485 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.693 0.328 106.575 -0.631 -1.968 99.016 102.280 1.107 100.715 -0.422 -1.315 92.856 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7801.900S Fri May 5 11:01:32 2023 -24.66082 -24.66003 -24.65147 -19.16543 -19.13497 -19.13428 -19.13221 -19.13039 -19.12944 -19.12792 -19.12279 -6.87607 -1.21493 -1.17268 -1.16820 -1.06631 -1.03088 -1.02727 -1.02333 -1.01735 -1.01251 -1.00922 -1.00133 -0.60080 -0.57836 -0.55442 -0.54960 -0.54447 -0.54012 -0.53798 -0.53254 -0.53122 -0.52478 -0.51312 -0.50389 -0.44690 -0.44286 -0.43424 -0.43176 -0.42201 -0.41139 -0.40771 -0.40324 -0.39999 -0.39895 -0.38983 -0.38224 -0.37898 -0.37415 -0.33514 -0.33347 -0.33268 -0.33062 -0.32857 -0.32814 -0.32199 -0.00547 0.01810 0.02559 0.03164 0.05892 0.06493 0.08182 0.08708 0.08839 0.10664 0.12165 0.12353 0.13046 0.13497 0.14149 0.14353 0.15364 0.15664 0.16351 0.17130 0.17494 0.18014 0.18899 0.19333 0.19607 0.19978 0.20436 0.20869 0.21605 0.22220 0.22858 0.23233 0.23693 0.24034 0.24258 0.24862 0.25898 0.26582 0.26772 0.27381 0.27533 0.27641 0.28220 0.28756 0.29121 0.29698 0.30127 0.30848 0.31340 0.32302 0.33471 0.33893 0.35012 0.35913 0.36158 0.37362 0.38856 0.40730 0.41667 0.43018 0.43600 0.45862 0.46694 0.47685 0.48018 0.49536 0.51420 0.51659 0.53706 0.53966 0.54518 0.55147 0.55765 0.56650 0.57578 0.58029 0.59259 0.60019 0.60578 0.61602 0.63641 0.64671 0.66467 0.68119 0.68439 0.71161 0.71306 0.79747 0.93268 0.93720 0.95371 0.96465 0.97029 0.98584 0.99511 0.99797 1.00310 1.00819 1.02107 1.02264 1.04083 1.05322 1.06452 1.07099 1.07539 1.08636 1.09081 1.09327 1.11215 1.11558 1.13485 1.14346 1.15538 1.18088 1.22965 1.23533 1.25597 1.27360 1.28161 1.29536 1.30097 1.30956 1.31459 1.32116 1.33288 1.33587 1.34912 1.35976 1.37177 1.37923 1.39490 1.39885 1.40161 1.40958 1.42057 1.43145 1.44122 1.45286 1.46855 1.47393 1.49100 1.50876 1.52581 1.54136 1.55524 1.56258 1.58421 1.59290 1.59727 1.60740 1.63371 1.64944 1.65640 1.68073 1.69748 1.70211 1.70628 1.73401 1.74423 1.75033 1.76765 1.79965 1.84276 1.84741 1.86636 1.97860 1.99875 2.01367 2.02313 2.04467 2.05442 2.07854 2.15050 2.16859 2.19197 2.19916 2.20567 2.24229 2.27339 2.30164 2.33418 2.35370 2.39136 2.40929 2.41206 2.42099 2.45641 2.47284 2.53103 2.56094 2.60447 2.60889 2.67735 2.69326 2.71514 2.71737 2.73803 2.74231 2.78892 2.80157 2.83092 2.87221 2.90591 2.94136 3.07426 3.07606 3.09112 3.10125 3.10997 3.11265 3.12371 3.13808 3.14621 3.14896 3.15472 3.16846 3.17540 3.20646 3.24366 3.29785 3.30353 3.30970 3.32064 3.33113 3.33479 3.34553 3.37195 3.46730 3.60997 3.66397 3.69239 3.69406 3.70851 3.72952 3.74069 3.77209 3.79072 3.80172 3.81352 3.81904 3.82637 3.84055 3.88200 3.89068 3.90443 3.91104 3.91572 3.92693 3.93422 3.94245 3.95980 3.96617 3.96862 4.08303 4.23236 4.24950 4.38111 4.64097 4.64759 4.98982 4.99928 5.00645 5.01174 5.01576 5.02824 5.09031 5.11943 5.37131 5.38141 5.39453 5.42055 5.43770 5.45833 5.47716 5.56402 5.61778 5.63004 5.65585 5.66036 5.67666 5.68608 5.72325 5.75665 6.32450 6.33106 6.37053 6.40871 6.43907 6.45955 6.51935 6.63730 6.64454 14.55797 49.87094 49.88368 49.90132 49.91179 49.92180 49.93024 49.95519 49.99470 66.82201 66.83336 66.86226 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.969012 -0.393177 -0.418343 -0.424088 -0.878707 0.559649 0.540287 0.352526 0.320318 -0.784251 0.413963 -0.734786 0.348313 0.397671 0.413712 -0.801091 0.437119 -0.643410 0.310509 -0.658508 0.304599 0.382562 -0.658501 0.336440 0.312991 -0.739187 0.361627 0.372754 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 0.969012 -0.393177 -0.418343 -0.424088 0.221228 0.027383 0.027239 -0.011447 -0.012583 0.028653 -0.009070 -0.004806 -0.00000 7.61220662e-01 2.25141281e+00 1.55715308e+00 1.08693108e+02 3.28020691e-01 1.06574885e+02 -6.30929855e-01 -1.96809855e+00 9.90159577e+01 -15.9526 -6.5203 -0.0013 -0.0008 -0.0006 9.9921 30.0138 39.8229 43.7432 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.3858 39.5847 43.2898 56.5199 61.5419 79.8594 87.0059 104.1541 109.3844 118.9523 131.6319 152.8378 165.2232 176.0828 193.5962 203.1151 209.3355 225.7550 236.7992 245.4477 253.5070 262.9295 271.6318 285.9499 293.4932 307.5479 324.6375 358.6893 368.7411 399.7241 404.8165 455.8757 466.0175 480.5250 493.9991 508.8185 509.7431 551.0032 578.9132 601.0240 641.5576 687.0320 735.8128 757.9256 787.6603 808.0732 820.9727 853.5941 935.1837 982.6472 1019.1472 1046.0536 1170.7665 1357.4499 1594.9927 1598.4781 1601.6800 1613.4666 1643.1530 1644.7760 1659.2000 1770.4834 2362.4353 2564.6286 3337.2683 3362.0264 3435.1823 3435.8575 3467.2215 3526.4205 3556.2823 3694.4662 3718.5104 3753.7469 3831.7945 3834.9698 3835.1680 3835.2250 6.2725 7.4118 6.2595 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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) 0 1-A -936.5587104 1.342E-9 1.396E-5 0.2098839 0.23359 -936.3251204 -936.3241762 -936.401116 -3.3043277,-2.5106139,5.8149415,7.0249178,-2.9806297,7.7374851 C01 [X(B1F3H16O8)] -1.3255574 0.4883638 -2.4652465 2.4182857 0.0832179 0.0070927 0.0705893 2.3499217 0.0591103 0.0668962 -0.0079435 2.3033183 -0.6264031 -0.0468257 -0.1090696 -0.0556691 -0.6682 -0.2326112 -0.1383274 -0.2093535 -1.2309773 -0.8574655 0.2424822 -0.1772036 0.2440516 -1.0493858 0.2357835 -0.1575124 0.2530537 -0.8789275 -1.1931349 0.1240411 0.3158864 0.1264233 -0.6355251 -0.0423745 0.3364193 -0.0419536 -0.859676 -1.5800102 -0.2040165 0.0993406 -0.2308504 -1.2536947 -0.3576692 0.0749711 -0.3586765 -1.2005192 0.3737883 0.0589678 0.1615095 0.0693136 0.7855534 0.5964747 0.19013 0.6194498 1.3332316 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-0.1382949 -0.1678201 -0.1158904 0.4294321 106.7666552|1.5466817|101.8120632|-2.0314037|4.1150469|105.7052326 -0.000044610 -0.000002465 -0.000007428 -0.000002002 0.000012389 0.000017983 -0.000000887 -0.000009801 0.000005868 0.000026508 -0.000007620 0.000001126 0.000018749 0.000038813 -0.000009334 -0.000007623 -0.000001143 0.000006573 -0.000021465 -0.000013032 0.000011958 0.000015593 -0.000017093 0.000003703 -0.000002036 0.000019289 -0.000012502 0.000014726 0.000039012 -0.000034399 -0.000000821 -0.000006404 -0.000002442 -0.000003472 -0.000009961 0.000032561 -0.000005761 -0.000001137 -0.000003156 -0.000012426 -0.000026640 0.000003439 0.000012201 0.000016346 -0.000010092 -0.000019406 0.000013725 0.000009111 0.000009517 -0.000013301 0.000003461 -0.000012559 -0.000001261 -0.000003876 0.000002151 0.000000882 0.000000642 0.000006006 0.000001100 -0.000016387 0.000000639 -0.000005559 0.000004493 0.000023757 -0.000006349 -0.000009907 0.000011657 -0.000006847 0.000010104 -0.000000172 -0.000009672 0.000006747 0.000002362 -0.000001473 0.000000794 0.000011152 0.000003040 0.000006028 -0.000003533 0.000003624 -0.000015876 -0.000018247 -0.000008464 0.000000808 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0667,.1983,1.2553;1.2499,.6207,2.5685;.5039,1.265,.4943;2.2839,-.1892,.6669;.1584,-.9785,1.2518;.0935,-1.4988,.3614;-.8177,-.7733,1.537;.7488,-1.0286,-3.8781;-1.8256,2.6508,2.5694;-2.275,-.491,1.7949;-2.2901,.4921,1.8148;-.2161,-2.3014,-.8894;-1.1813,-2.1515,-.946;-2.653,-.7382,.9222;.1495,-1.8161,-1.6634;.6727,-.7254,-2.9653;1.5341,-.3078,-2.7302;-1.9323,2.2515,1.6967;-1.0295,2.1435,1.3587;-1.2845,.8734,-1.7769;-.7891,1.0906,-.9726;-.6418,.3602,-2.3087;2.9541,.4389,-2.0121;2.7763,.298,-1.0675;2.914,1.3964,-2.1312;-2.8036,-1.1933,-.8195;-3.6351,-1.3377,-1.2872;-2.3793,-.4053,-1.2364; Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0667,.1983,1.2553;1.2499,.6207,2.5685;.5039,1.265,.4943;2.2839,-.1892,.6669;.1584,-.9785,1.2518;.0935,-1.4988,.3614;-.8177,-.7733,1.537;.7488,-1.0286,-3.8781;-1.8256,2.6508,2.5694;-2.275,-.491,1.7949;-2.2901,.4921,1.8148;-.2161,-2.3014,-.8894;-1.1813,-2.1515,-.946;-2.653,-.7382,.9222;.1495,-1.8161,-1.6634;.6727,-.7254,-2.9653;1.5341,-.3078,-2.7302;-1.9323,2.2515,1.6967;-1.0295,2.1435,1.3587;-1.2845,.8734,-1.7769;-.7891,1.0906,-.9726;-.6418,.3602,-2.3087;2.9541,.4389,-2.0121;2.7763,.298,-1.0675;2.914,1.3964,-2.1312;-2.8036,-1.1933,-.8195;-3.6351,-1.3377,-1.2872;-2.3793,-.4053,-1.2364; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 8h2O-BF3/ CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 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 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 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 0 1 0 1 1 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 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 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 372 A 360 A 360 560 372 56 56 955.8924009055 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0311375287 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.391548 0.000000 1.426057 2.296529 0.000000 1.406439 2.311054 2.305020 0.000000 1.486578 2.341406 2.393030 2.341575 0.000000 2.150895 3.271160 2.797266 2.570287 1.033341 0.000000 2.138768 2.698524 2.643595 3.273888 1.037406 1.654890 0.000000 5.287535 6.673044 4.943508 4.870184 5.164034 4.315530 5.642891 0.000000 4.013353 3.685152 3.413730 5.345445 4.340978 5.077150 3.715651 7.857257 0.000000 3.454457 3.776126 3.535209 4.706103 2.540480 2.946253 1.506624 6.451005 3.266898 0.000000 3.415763 3.621639 3.185572 4.764847 2.911138 3.428927 1.961196 6.629975 2.333499 0.983400 0.000000 3.534683 4.758637 3.892608 3.624055 2.544664 1.518088 2.929943 3.388689 6.251288 3.836974 4.406584 0.000000 3.926892 5.093787 4.072674 4.296477 2.828593 1.939136 2.862980 3.685578 5.986246 3.386129 3.979925 0.978394 0.000000 3.850178 4.448489 3.763268 4.973896 2.840785 2.904472 1.935785 5.890629 3.857900 0.982621 1.562712 3.415242 2.766450 0.000000 3.663072 5.005767 3.778200 3.554309 3.033218 2.050298 3.502247 2.425727 6.463130 4.426575 4.835073 0.983986 1.548645 3.962519 0.000000 4.338391 5.724289 3.994839 4.009565 4.255888 3.464156 4.742785 0.964863 6.947922 5.603878 5.754111 2.753715 3.090092 5.115966 1.777158 0.000000 4.044615 5.386931 3.732625 3.480945 4.266050 3.612748 4.894576 1.566510 6.937431 5.917773 5.993499 3.228973 3.735806 5.572937 2.308734 0.985749 0.000000 3.661164 3.680493 2.890359 4.979375 3.873174 4.466676 3.227505 7.001824 0.965684 2.765513 1.799252 5.510167 5.189756 3.171348 5.671858 6.114076 6.177692 0.000000 2.861478 2.996327 1.967304 4.110808 3.341996 3.939745 2.929821 6.375630 1.535274 2.946494 2.127005 5.047031 4.876589 3.336226 5.118785 5.461218 5.412992 0.970049 0.000000 3.895833 5.036761 2.917149 4.453636 3.832018 3.478245 3.729752 3.488092 4.726797 3.949747 3.749260 3.465305 3.138632 3.428636 3.050068 2.792656 3.201344 3.792698 3.392661 0.000000 3.033709 4.113080 1.963144 3.710738 3.182276 3.043585 3.126142 3.911298 4.006807 3.516877 3.221919 3.441081 3.265846 3.226316 3.131712 3.066866 3.231466 3.127227 2.569293 0.969262 0.000000 3.955655 5.237700 3.160415 4.209076 3.887138 3.335545 4.013121 2.515002 5.517718 4.497981 4.442744 3.046236 2.908019 3.961136 2.403946 1.826845 2.314839 4.613679 4.096439 0.979446 1.529901 0.000000 3.781029 4.890737 3.601113 2.832140 4.525296 4.191803 5.319033 3.240185 6.980651 6.534671 6.492317 4.338173 4.994810 6.437039 3.615561 2.732917 1.757700 6.396734 5.489760 4.267276 3.939176 3.608968 0.000000 2.885805 3.956521 2.921940 1.867627 3.723179 3.530957 4.565935 3.710852 6.319833 5.859305 5.832120 3.967774 4.655897 5.874495 3.424146 3.012340 2.162114 5.798921 4.876059 4.162202 3.653650 3.637004 0.971504 0.000000 4.039370 5.045630 3.566399 3.277342 4.967769 4.748761 5.664736 3.690600 6.792237 6.775184 6.593348 5.001357 5.546534 6.698659 4.264006 3.197069 2.273159 6.234701 5.318783 4.245761 3.892205 3.707992 0.965745 1.535225 0.000000 4.606546 5.585642 4.325372 5.394501 3.620748 3.143391 3.110145 4.690610 5.217093 2.758189 3.169150 2.815671 1.888405 1.806459 3.133897 4.111954 4.821936 4.353896 4.361858 2.737816 3.049240 3.050339 6.102266 5.781070 6.412383 0.000000 5.561495 6.524144 5.203766 6.338184 4.578881 4.079960 4.028910 5.101641 5.835746 3.473630 3.844406 3.574412 2.607648 2.491085 3.833266 4.663480 5.464796 4.968409 5.090043 3.264094 3.754388 3.589738 6.862899 6.620406 7.146952 0.964880 0.000000 4.295094 5.357335 3.754786 5.041372 3.599968 3.140595 3.204005 4.141498 4.912343 3.034325 3.181702 2.897400 2.137436 2.201247 2.927089 3.522256 4.190007 3.982653 3.879843 1.768062 2.199164 2.180578 5.455268 5.206111 5.662746 0.987266 1.564877 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.165,-1.6251,-.4293;-1.0437,-2.6971,-.5524;-.1904,-1.1505,.9152;1.1504,-2.0005,-.756;-.5838,-.5511,-1.3679;.0922,.2177,-1.5082;-1.4883,-.0999,-1.1343;3.4701,2.1285,.3792;-3.491,-1.2345,1.7825;-2.7154,.6832,-.746;-2.9066,.328,.1508;.9047,1.4794,-1.7375;.2597,2.1481,-1.4308;-2.3123,1.5664,-.5942;1.6218,1.5089,-1.0644;2.7186,1.525,.3338;3.0697,.6187,.4981;-2.8766,-.49,1.7531;-2.0013,-.8922,1.6393;.2659,1.6315,1.665;-.0033,.7165,1.4927;1.1699,1.6774,1.2907;3.4039,-1.095,.701;2.6356,-1.485,.2523;3.2987,-1.3397,1.6293;-1.1016,2.8845,-.3488;-1.3134,3.8109,-.1817;-.6492,2.5485,.4618; 0.5999380 0.5237552 0.3847243 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= 360 RedAO= T EigKep= 1.45D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558710417522 -936.558710418 1 9.335133715001e+02 -4.131243008223e+03 1.305298553683e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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. PT115.500S Fri May 5 11:01:47 2023 -24.66082 -24.66003 -24.65147 -19.16543 -19.13497 -19.13428 -19.13221 -19.13039 -19.12944 -19.12792 -19.12279 -6.87607 -1.21493 -1.17268 -1.16820 -1.06631 -1.03088 -1.02727 -1.02333 -1.01735 -1.01251 -1.00922 -1.00133 -0.60080 -0.57836 -0.55442 -0.54960 -0.54447 -0.54012 -0.53798 -0.53254 -0.53122 -0.52478 -0.51312 -0.50389 -0.44690 -0.44286 -0.43424 -0.43176 -0.42201 -0.41139 -0.40771 -0.40324 -0.39999 -0.39895 -0.38983 -0.38224 -0.37898 -0.37415 -0.33514 -0.33347 -0.33268 -0.33062 -0.32857 -0.32814 -0.32199 -0.00547 0.01810 0.02559 0.03164 0.05892 0.06493 0.08182 0.08708 0.08839 0.10664 0.12165 0.12353 0.13046 0.13497 0.14149 0.14353 0.15364 0.15664 0.16351 0.17130 0.17494 0.18014 0.18899 0.19333 0.19607 0.19978 0.20436 0.20869 0.21605 0.22220 0.22858 0.23233 0.23693 0.24034 0.24258 0.24862 0.25898 0.26582 0.26772 0.27381 0.27533 0.27641 0.28220 0.28756 0.29121 0.29698 0.30127 0.30848 0.31340 0.32302 0.33471 0.33893 0.35012 0.35913 0.36158 0.37362 0.38856 0.40730 0.41667 0.43018 0.43600 0.45862 0.46694 0.47685 0.48018 0.49536 0.51420 0.51659 0.53706 0.53966 0.54518 0.55147 0.55765 0.56650 0.57578 0.58029 0.59259 0.60019 0.60578 0.61602 0.63641 0.64671 0.66467 0.68119 0.68439 0.71161 0.71306 0.79747 0.93268 0.93720 0.95371 0.96465 0.97029 0.98584 0.99511 0.99797 1.00310 1.00819 1.02107 1.02264 1.04083 1.05322 1.06452 1.07099 1.07539 1.08636 1.09081 1.09327 1.11215 1.11558 1.13485 1.14346 1.15538 1.18088 1.22965 1.23533 1.25597 1.27360 1.28161 1.29536 1.30097 1.30956 1.31459 1.32116 1.33288 1.33587 1.34912 1.35976 1.37177 1.37923 1.39490 1.39885 1.40161 1.40958 1.42057 1.43145 1.44122 1.45286 1.46855 1.47393 1.49100 1.50876 1.52581 1.54136 1.55524 1.56258 1.58421 1.59290 1.59727 1.60740 1.63371 1.64944 1.65640 1.68073 1.69748 1.70211 1.70628 1.73401 1.74423 1.75033 1.76765 1.79965 1.84276 1.84741 1.86636 1.97860 1.99875 2.01367 2.02313 2.04467 2.05442 2.07854 2.15050 2.16859 2.19197 2.19916 2.20567 2.24229 2.27339 2.30164 2.33418 2.35370 2.39136 2.40929 2.41206 2.42099 2.45640 2.47284 2.53103 2.56094 2.60447 2.60889 2.67735 2.69326 2.71514 2.71737 2.73803 2.74231 2.78892 2.80157 2.83092 2.87221 2.90591 2.94136 3.07426 3.07606 3.09112 3.10125 3.10997 3.11265 3.12371 3.13808 3.14621 3.14896 3.15472 3.16846 3.17540 3.20646 3.24366 3.29785 3.30353 3.30970 3.32064 3.33113 3.33479 3.34553 3.37195 3.46730 3.60997 3.66397 3.69238 3.69406 3.70851 3.72952 3.74069 3.77209 3.79072 3.80172 3.81352 3.81904 3.82637 3.84055 3.88200 3.89068 3.90443 3.91104 3.91572 3.92693 3.93422 3.94245 3.95980 3.96617 3.96862 4.08302 4.23236 4.24950 4.38111 4.64097 4.64759 4.98982 4.99928 5.00645 5.01174 5.01576 5.02824 5.09031 5.11943 5.37131 5.38141 5.39453 5.42055 5.43770 5.45833 5.47716 5.56402 5.61778 5.63004 5.65585 5.66036 5.67666 5.68608 5.72325 5.75665 6.32450 6.33106 6.37053 6.40871 6.43907 6.45955 6.51935 6.63730 6.64454 14.55797 49.87094 49.88368 49.90132 49.91179 49.92180 49.93024 49.95519 49.99470 66.82201 66.83336 66.86226 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.969012 -0.393177 -0.418343 -0.424088 -0.878708 0.559649 0.540287 0.352526 0.320318 -0.784251 0.413963 -0.734786 0.348313 0.397671 0.413712 -0.801091 0.437119 -0.643410 0.310509 -0.658508 0.304599 0.382562 -0.658501 0.336440 0.312991 -0.739187 0.361627 0.372754 -0.00000 1.9348 5.7225 3.9579 7.2219 -69.0080 -68.9347 -87.0046 7.4536 3.6424 -9.0886 5.9744 6.0477 -12.0222 7.4536 3.6424 -9.0886 17.0388 93.9220 7.6827 -3.4396 15.6075 45.0338 14.8230 -28.6870 18.4778 8.7440 -1609.1877 -1087.4864 -692.4732 251.4737 -12.9793 -52.3337 -40.0840 51.4354 -33.3176 -383.7126 -365.4443 -341.2866 -43.3261 0.7414 -5.9591 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-175 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5587104 RMSD=1.905e-09 Dipole=-1.3255573,0.488364,-2.4652469 Quadrupole=-3.3043286,-2.5106133,5.8149418,7.0249192,-2.9806305,7.7374862 PG=C01 [X(B1F3H16O8)] 0 1.066664614 0.1983437866 1.2552620167 0 1.2498864715 0.6206523747 2.5684609952 0 0.5039063096 1.2650231359 0.4942518568 0 2.2839245498 -0.1892240501 0.666926402 0 0.1583751444 -0.9784793578 1.2518122077 0 0.0934702609 -1.4987757099 0.3613785705 0 -0.8177321776 -0.7732638105 1.5369652888 0 0.7487637861 -1.0285991893 -3.8781170189 0 -1.8256397245 2.6507950478 2.5694400996 0 -2.2750253636 -0.4909821165 1.7949005363 0 -2.2901308284 0.4921003196 1.8147872669 0 -0.2161209944 -2.3013974356 -0.889438825 0 -1.181306244 -2.1514783654 -0.9459747089 0 -2.6529811065 -0.7382454179 0.92223025 0 0.1495247109 -1.8161474909 -1.6634317248 0 0.6726878292 -0.7253961834 -2.965297108 0 1.5341244437 -0.3078149684 -2.7302358214 0 -1.9323329195 2.2514582504 1.6966903077 0 -1.0294990911 2.143452455 1.3587257298 0 -1.2844672945 0.873408242 -1.7768964602 0 -0.7891112386 1.0906235859 -0.9725899898 0 -0.6417965848 0.3601637575 -2.3087498988 0 2.9541014009 0.4388540078 -2.0121404299 0 2.776274373 0.2980452092 -1.0674872159 0 2.9140340019 1.3963888405 -2.1312446356 0 -2.8036223796 -1.1932696291 -0.8194801983 0 -3.6351101634 -1.3376971371 -1.2872004835 0 -2.379334935 -0.4053392299 -1.2364215082 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0667,.1983,1.2553;1.2499,.6207,2.5685;.5039,1.265,.4943;2.2839,-.1892,.6669;.1584,-.9785,1.2518;.0935,-1.4988,.3614;-.8177,-.7733,1.537;.7488,-1.0286,-3.8781;-1.8256,2.6508,2.5694;-2.275,-.491,1.7949;-2.2901,.4921,1.8148;-.2161,-2.3014,-.8894;-1.1813,-2.1515,-.946;-2.653,-.7382,.9222;.1495,-1.8161,-1.6634;.6727,-.7254,-2.9653;1.5341,-.3078,-2.7302;-1.9323,2.2515,1.6967;-1.0295,2.1435,1.3587;-1.2845,.8734,-1.7769;-.7891,1.0906,-.9726;-.6418,.3602,-2.3087;2.9541,.4389,-2.0121;2.7763,.298,-1.0675;2.914,1.3964,-2.1312;-2.8036,-1.1933,-.8195;-3.6351,-1.3377,-1.2872;-2.3793,-.4053,-1.2364; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 8h2O-BF3/ CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 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 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 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 0 1 0 1 1 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 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 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 372 A 360 A 360 560 372 56 56 955.8924009055 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0311375287 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.391548 0.000000 1.426057 2.296529 0.000000 1.406439 2.311054 2.305020 0.000000 1.486578 2.341406 2.393030 2.341575 0.000000 2.150895 3.271160 2.797266 2.570287 1.033341 0.000000 2.138768 2.698524 2.643595 3.273888 1.037406 1.654890 0.000000 5.287535 6.673044 4.943508 4.870184 5.164034 4.315530 5.642891 0.000000 4.013353 3.685152 3.413730 5.345445 4.340978 5.077150 3.715651 7.857257 0.000000 3.454457 3.776126 3.535209 4.706103 2.540480 2.946253 1.506624 6.451005 3.266898 0.000000 3.415763 3.621639 3.185572 4.764847 2.911138 3.428927 1.961196 6.629975 2.333499 0.983400 0.000000 3.534683 4.758637 3.892608 3.624055 2.544664 1.518088 2.929943 3.388689 6.251288 3.836974 4.406584 0.000000 3.926892 5.093787 4.072674 4.296477 2.828593 1.939136 2.862980 3.685578 5.986246 3.386129 3.979925 0.978394 0.000000 3.850178 4.448489 3.763268 4.973896 2.840785 2.904472 1.935785 5.890629 3.857900 0.982621 1.562712 3.415242 2.766450 0.000000 3.663072 5.005767 3.778200 3.554309 3.033218 2.050298 3.502247 2.425727 6.463130 4.426575 4.835073 0.983986 1.548645 3.962519 0.000000 4.338391 5.724289 3.994839 4.009565 4.255888 3.464156 4.742785 0.964863 6.947922 5.603878 5.754111 2.753715 3.090092 5.115966 1.777158 0.000000 4.044615 5.386931 3.732625 3.480945 4.266050 3.612748 4.894576 1.566510 6.937431 5.917773 5.993499 3.228973 3.735806 5.572937 2.308734 0.985749 0.000000 3.661164 3.680493 2.890359 4.979375 3.873174 4.466676 3.227505 7.001824 0.965684 2.765513 1.799252 5.510167 5.189756 3.171348 5.671858 6.114076 6.177692 0.000000 2.861478 2.996327 1.967304 4.110808 3.341996 3.939745 2.929821 6.375630 1.535274 2.946494 2.127005 5.047031 4.876589 3.336226 5.118785 5.461218 5.412992 0.970049 0.000000 3.895833 5.036761 2.917149 4.453636 3.832018 3.478245 3.729752 3.488092 4.726797 3.949747 3.749260 3.465305 3.138632 3.428636 3.050068 2.792656 3.201344 3.792698 3.392661 0.000000 3.033709 4.113080 1.963144 3.710738 3.182276 3.043585 3.126142 3.911298 4.006807 3.516877 3.221919 3.441081 3.265846 3.226316 3.131712 3.066866 3.231466 3.127227 2.569293 0.969262 0.000000 3.955655 5.237700 3.160415 4.209076 3.887138 3.335545 4.013121 2.515002 5.517718 4.497981 4.442744 3.046236 2.908019 3.961136 2.403946 1.826845 2.314839 4.613679 4.096439 0.979446 1.529901 0.000000 3.781029 4.890737 3.601113 2.832140 4.525296 4.191803 5.319033 3.240185 6.980651 6.534671 6.492317 4.338173 4.994810 6.437039 3.615561 2.732917 1.757700 6.396734 5.489760 4.267276 3.939176 3.608968 0.000000 2.885805 3.956521 2.921940 1.867627 3.723179 3.530957 4.565935 3.710852 6.319833 5.859305 5.832120 3.967774 4.655897 5.874495 3.424146 3.012340 2.162114 5.798921 4.876059 4.162202 3.653650 3.637004 0.971504 0.000000 4.039370 5.045630 3.566399 3.277342 4.967769 4.748761 5.664736 3.690600 6.792237 6.775184 6.593348 5.001357 5.546534 6.698659 4.264006 3.197069 2.273159 6.234701 5.318783 4.245761 3.892205 3.707992 0.965745 1.535225 0.000000 4.606546 5.585642 4.325372 5.394501 3.620748 3.143391 3.110145 4.690610 5.217093 2.758189 3.169150 2.815671 1.888405 1.806459 3.133897 4.111954 4.821936 4.353896 4.361858 2.737816 3.049240 3.050339 6.102266 5.781070 6.412383 0.000000 5.561495 6.524144 5.203766 6.338184 4.578881 4.079960 4.028910 5.101641 5.835746 3.473630 3.844406 3.574412 2.607648 2.491085 3.833266 4.663480 5.464796 4.968409 5.090043 3.264094 3.754388 3.589738 6.862899 6.620406 7.146952 0.964880 0.000000 4.295094 5.357335 3.754786 5.041372 3.599968 3.140595 3.204005 4.141498 4.912343 3.034325 3.181702 2.897400 2.137436 2.201247 2.927089 3.522256 4.190007 3.982653 3.879843 1.768062 2.199164 2.180578 5.455268 5.206111 5.662746 0.987266 1.564877 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.165,-1.6251,-.4293;-1.0437,-2.6971,-.5524;-.1904,-1.1505,.9152;1.1504,-2.0005,-.756;-.5838,-.5511,-1.3679;.0922,.2177,-1.5082;-1.4883,-.0999,-1.1343;3.4701,2.1285,.3792;-3.491,-1.2345,1.7825;-2.7154,.6832,-.746;-2.9066,.328,.1508;.9047,1.4794,-1.7375;.2597,2.1481,-1.4308;-2.3123,1.5664,-.5942;1.6218,1.5089,-1.0644;2.7186,1.525,.3338;3.0697,.6187,.4981;-2.8766,-.49,1.7531;-2.0013,-.8922,1.6393;.2659,1.6315,1.665;-.0033,.7165,1.4927;1.1699,1.6774,1.2907;3.4039,-1.095,.701;2.6356,-1.485,.2523;3.2987,-1.3397,1.6293;-1.1016,2.8845,-.3488;-1.3134,3.8109,-.1817;-.6492,2.5485,.4618; 0.5999380 0.5237552 0.3847243 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= 360 RedAO= T EigKep= 1.45D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558710417522 -936.558710418 1 9.335133715001e+02 -4.131243008223e+03 1.305298553683e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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 7.7817 159.33 0.0235 0.000 56 57 0.68285 56 59 0.11856 -936.272739689 2 Singlet-A 7.9337 156.28 0.0449 0.000 50 57 0.15346 52 57 -0.10652 54 57 -0.35615 55 57 0.50183 55 58 -0.19794 3 Singlet-A 7.9704 155.56 0.0944 0.000 51 57 0.15106 53 57 0.57519 53 58 0.22938 54 57 -0.15565 55 57 -0.19076 4 Singlet-A 8.0167 154.66 0.0399 0.000 51 57 0.20144 53 57 0.17953 54 57 0.50961 54 59 0.15860 55 57 0.32446 5 Singlet-A 8.0892 153.27 0.0212 0.000 50 58 0.10216 51 57 0.43666 51 58 0.11025 52 57 0.45090 53 57 -0.12312 54 57 -0.14186 6 Singlet-A 8.1150 152.78 0.1041 0.000 50 57 -0.18890 51 57 -0.41393 51 58 -0.12991 52 57 0.42696 53 57 0.18845 55 57 0.15812 7 Singlet-A 8.1561 152.01 0.0318 0.000 50 57 0.60741 50 58 -0.10288 52 57 0.24361 55 57 -0.12904 8 Singlet-A 8.6211 143.81 0.0002 0.000 56 58 0.69366 9 Singlet-A 8.7169 142.23 0.0113 0.000 50 57 0.12461 54 58 -0.26359 55 57 0.20219 55 58 0.57112 10 Singlet-A 8.7714 141.35 0.0212 0.000 54 58 -0.11634 56 57 -0.12876 56 59 0.63849 11 Singlet-A 8.7970 140.94 0.0174 0.000 53 57 -0.25421 53 58 0.59016 54 58 -0.13491 56 59 -0.10817 12 Singlet-A 8.8400 140.25 0.0356 0.000 54 57 -0.19537 54 58 -0.15121 54 59 0.50268 54 60 -0.12645 54 61 0.19423 55 59 0.22568 56 59 -0.14929 13 Singlet-A 8.8583 139.96 0.0041 0.000 50 57 -0.11964 51 57 -0.12452 51 58 0.28565 52 58 0.28387 53 58 0.11200 54 58 0.40266 54 59 0.13406 55 58 0.26406 56 59 0.10868 14 Singlet-A 8.8933 139.41 0.0094 0.000 49 57 0.10153 50 58 0.26504 51 57 -0.18105 51 58 0.44009 52 58 -0.34113 53 58 -0.11363 53 59 -0.11537 15 Singlet-A 8.9128 139.11 0.0152 0.000 50 57 0.12200 50 58 0.43735 51 58 -0.30104 53 58 0.14244 54 58 0.35703 55 59 0.11954 16 Singlet-A 8.9426 138.64 0.0026 0.000 50 58 0.34895 52 58 0.50280 54 58 -0.23226 54 59 -0.11366 55 58 -0.13105 17 Singlet-A 8.9796 138.07 0.0075 0.000 50 58 -0.17777 50 59 -0.11302 54 59 -0.23081 55 59 0.60132 18 Singlet-A 9.0136 137.55 0.0028 0.000 52 59 0.23740 52 60 -0.10956 53 59 0.13212 56 60 0.58865 19 Singlet-A 9.0409 137.14 0.0156 0.000 51 58 0.14658 51 59 -0.14832 52 59 0.26264 53 59 0.51003 56 60 -0.28434 20 Singlet-A 9.0594 136.86 0.0057 0.000 50 59 0.10072 52 59 0.51277 52 60 -0.10957 53 59 -0.33402 54 59 0.15506 56 60 -0.17700 PT5124.500S Fri May 5 11:12:29 2023 -24.66082 -24.66003 -24.65147 -19.16543 -19.13497 -19.13428 -19.13221 -19.13039 -19.12944 -19.12792 -19.12279 -6.87607 -1.21493 -1.17268 -1.16820 -1.06631 -1.03088 -1.02727 -1.02333 -1.01735 -1.01251 -1.00922 -1.00133 -0.60080 -0.57836 -0.55442 -0.54960 -0.54447 -0.54012 -0.53798 -0.53254 -0.53122 -0.52478 -0.51312 -0.50389 -0.44690 -0.44286 -0.43424 -0.43176 -0.42201 -0.41139 -0.40771 -0.40324 -0.39999 -0.39895 -0.38983 -0.38224 -0.37898 -0.37415 -0.33514 -0.33347 -0.33268 -0.33062 -0.32857 -0.32814 -0.32199 -0.00547 0.01810 0.02559 0.03164 0.05892 0.06493 0.08182 0.08708 0.08839 0.10664 0.12165 0.12353 0.13046 0.13497 0.14149 0.14353 0.15364 0.15664 0.16351 0.17130 0.17494 0.18014 0.18899 0.19333 0.19607 0.19978 0.20436 0.20869 0.21605 0.22220 0.22858 0.23233 0.23693 0.24034 0.24258 0.24862 0.25898 0.26582 0.26772 0.27381 0.27533 0.27641 0.28220 0.28756 0.29121 0.29698 0.30127 0.30848 0.31340 0.32302 0.33471 0.33893 0.35012 0.35913 0.36158 0.37362 0.38856 0.40730 0.41667 0.43018 0.43600 0.45862 0.46694 0.47685 0.48018 0.49536 0.51420 0.51659 0.53706 0.53966 0.54518 0.55147 0.55765 0.56650 0.57578 0.58029 0.59259 0.60019 0.60578 0.61602 0.63641 0.64671 0.66467 0.68119 0.68439 0.71161 0.71306 0.79747 0.93268 0.93720 0.95371 0.96465 0.97029 0.98584 0.99511 0.99797 1.00310 1.00819 1.02107 1.02264 1.04083 1.05322 1.06452 1.07099 1.07539 1.08636 1.09081 1.09327 1.11215 1.11558 1.13485 1.14346 1.15538 1.18088 1.22965 1.23533 1.25597 1.27360 1.28161 1.29536 1.30097 1.30956 1.31459 1.32116 1.33288 1.33587 1.34912 1.35976 1.37177 1.37923 1.39490 1.39885 1.40161 1.40958 1.42057 1.43145 1.44122 1.45286 1.46855 1.47393 1.49100 1.50876 1.52581 1.54136 1.55524 1.56258 1.58421 1.59290 1.59727 1.60740 1.63371 1.64944 1.65640 1.68073 1.69748 1.70211 1.70628 1.73401 1.74423 1.75033 1.76765 1.79965 1.84276 1.84741 1.86636 1.97860 1.99875 2.01367 2.02313 2.04467 2.05442 2.07854 2.15050 2.16859 2.19197 2.19916 2.20567 2.24229 2.27339 2.30164 2.33418 2.35370 2.39136 2.40929 2.41206 2.42099 2.45640 2.47284 2.53103 2.56094 2.60447 2.60889 2.67735 2.69326 2.71514 2.71737 2.73803 2.74231 2.78892 2.80157 2.83092 2.87221 2.90591 2.94136 3.07426 3.07606 3.09112 3.10125 3.10997 3.11265 3.12371 3.13808 3.14621 3.14896 3.15472 3.16846 3.17540 3.20646 3.24366 3.29785 3.30353 3.30970 3.32064 3.33113 3.33479 3.34553 3.37195 3.46730 3.60997 3.66397 3.69238 3.69406 3.70851 3.72952 3.74069 3.77209 3.79072 3.80172 3.81352 3.81904 3.82637 3.84055 3.88200 3.89068 3.90443 3.91104 3.91572 3.92693 3.93422 3.94245 3.95980 3.96617 3.96862 4.08302 4.23236 4.24950 4.38111 4.64097 4.64759 4.98982 4.99928 5.00645 5.01174 5.01576 5.02824 5.09031 5.11943 5.37131 5.38141 5.39453 5.42055 5.43770 5.45833 5.47716 5.56402 5.61778 5.63004 5.65585 5.66036 5.67666 5.68608 5.72325 5.75665 6.32450 6.33106 6.37053 6.40871 6.43907 6.45955 6.51935 6.63730 6.64454 14.55797 49.87094 49.88368 49.90132 49.91179 49.92180 49.93024 49.95519 49.99470 66.82201 66.83336 66.86226 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.969012 -0.393177 -0.418343 -0.424088 -0.878708 0.559649 0.540287 0.352526 0.320318 -0.784251 0.413963 -0.734786 0.348313 0.397671 0.413712 -0.801091 0.437119 -0.643410 0.310509 -0.658508 0.304599 0.382562 -0.658501 0.336440 0.312991 -0.739187 0.361627 0.372754 -0.00000 1.9348 5.7225 3.9579 7.2219 -69.0080 -68.9347 -87.0046 7.4536 3.6424 -9.0886 5.9744 6.0477 -12.0222 7.4536 3.6424 -9.0886 17.0388 93.9220 7.6827 -3.4396 15.6075 45.0338 14.8230 -28.6870 18.4778 8.7440 -1609.1877 -1087.4864 -692.4732 251.4737 -12.9793 -52.3337 -40.0840 51.4354 -33.3176 -383.7126 -365.4443 -341.2866 -43.3261 0.7414 -5.9591 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-175 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5587104 RMSD=1.905e-09 PG=C01 [X(B1F3H16O8)] 0 1.066664614 0.1983437866 1.2552620167 0 1.2498864715 0.6206523747 2.5684609952 0 0.5039063096 1.2650231359 0.4942518568 0 2.2839245498 -0.1892240501 0.666926402 0 0.1583751444 -0.9784793578 1.2518122077 0 0.0934702609 -1.4987757099 0.3613785705 0 -0.8177321776 -0.7732638105 1.5369652888 0 0.7487637861 -1.0285991893 -3.8781170189 0 -1.8256397245 2.6507950478 2.5694400996 0 -2.2750253636 -0.4909821165 1.7949005363 0 -2.2901308284 0.4921003196 1.8147872669 0 -0.2161209944 -2.3013974356 -0.889438825 0 -1.181306244 -2.1514783654 -0.9459747089 0 -2.6529811065 -0.7382454179 0.92223025 0 0.1495247109 -1.8161474909 -1.6634317248 0 0.6726878292 -0.7253961834 -2.965297108 0 1.5341244437 -0.3078149684 -2.7302358214 0 -1.9323329195 2.2514582504 1.6966903077 0 -1.0294990911 2.143452455 1.3587257298 0 -1.2844672945 0.873408242 -1.7768964602 0 -0.7891112386 1.0906235859 -0.9725899898 0 -0.6417965848 0.3601637575 -2.3087498988 0 2.9541014009 0.4388540078 -2.0121404299 0 2.776274373 0.2980452092 -1.0674872159 0 2.9140340019 1.3963888405 -2.1312446356 0 -2.8036223796 -1.1932696291 -0.8194801983 0 -3.6351101634 -1.3376971371 -1.2872004835 0 -2.379334935 -0.4053392299 -1.2364215082 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0667,.1983,1.2553;1.2499,.6207,2.5685;.5039,1.265,.4943;2.2839,-.1892,.6669;.1584,-.9785,1.2518;.0935,-1.4988,.3614;-.8177,-.7733,1.537;.7488,-1.0286,-3.8781;-1.8256,2.6508,2.5694;-2.275,-.491,1.7949;-2.2901,.4921,1.8148;-.2161,-2.3014,-.8894;-1.1813,-2.1515,-.946;-2.653,-.7382,.9222;.1495,-1.8161,-1.6634;.6727,-.7254,-2.9653;1.5341,-.3078,-2.7302;-1.9323,2.2515,1.6967;-1.0295,2.1435,1.3587;-1.2845,.8734,-1.7769;-.7891,1.0906,-.9726;-.6418,.3602,-2.3087;2.9541,.4389,-2.0121;2.7763,.298,-1.0675;2.914,1.3964,-2.1312;-2.8036,-1.1933,-.8195;-3.6351,-1.3377,-1.2872;-2.3793,-.4053,-1.2364; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 8h2O-BF3/ CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 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 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 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 0 1 0 1 1 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 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 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 684 A 612 A 612 872 684 56 56 955.8924009055 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0311375287 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.391548 0.000000 1.426057 2.296529 0.000000 1.406439 2.311054 2.305020 0.000000 1.486578 2.341406 2.393030 2.341575 0.000000 2.150895 3.271160 2.797266 2.570287 1.033341 0.000000 2.138768 2.698524 2.643595 3.273888 1.037406 1.654890 0.000000 5.287535 6.673044 4.943508 4.870184 5.164034 4.315530 5.642891 0.000000 4.013353 3.685152 3.413730 5.345445 4.340978 5.077150 3.715651 7.857257 0.000000 3.454457 3.776126 3.535209 4.706103 2.540480 2.946253 1.506624 6.451005 3.266898 0.000000 3.415763 3.621639 3.185572 4.764847 2.911138 3.428927 1.961196 6.629975 2.333499 0.983400 0.000000 3.534683 4.758637 3.892608 3.624055 2.544664 1.518088 2.929943 3.388689 6.251288 3.836974 4.406584 0.000000 3.926892 5.093787 4.072674 4.296477 2.828593 1.939136 2.862980 3.685578 5.986246 3.386129 3.979925 0.978394 0.000000 3.850178 4.448489 3.763268 4.973896 2.840785 2.904472 1.935785 5.890629 3.857900 0.982621 1.562712 3.415242 2.766450 0.000000 3.663072 5.005767 3.778200 3.554309 3.033218 2.050298 3.502247 2.425727 6.463130 4.426575 4.835073 0.983986 1.548645 3.962519 0.000000 4.338391 5.724289 3.994839 4.009565 4.255888 3.464156 4.742785 0.964863 6.947922 5.603878 5.754111 2.753715 3.090092 5.115966 1.777158 0.000000 4.044615 5.386931 3.732625 3.480945 4.266050 3.612748 4.894576 1.566510 6.937431 5.917773 5.993499 3.228973 3.735806 5.572937 2.308734 0.985749 0.000000 3.661164 3.680493 2.890359 4.979375 3.873174 4.466676 3.227505 7.001824 0.965684 2.765513 1.799252 5.510167 5.189756 3.171348 5.671858 6.114076 6.177692 0.000000 2.861478 2.996327 1.967304 4.110808 3.341996 3.939745 2.929821 6.375630 1.535274 2.946494 2.127005 5.047031 4.876589 3.336226 5.118785 5.461218 5.412992 0.970049 0.000000 3.895833 5.036761 2.917149 4.453636 3.832018 3.478245 3.729752 3.488092 4.726797 3.949747 3.749260 3.465305 3.138632 3.428636 3.050068 2.792656 3.201344 3.792698 3.392661 0.000000 3.033709 4.113080 1.963144 3.710738 3.182276 3.043585 3.126142 3.911298 4.006807 3.516877 3.221919 3.441081 3.265846 3.226316 3.131712 3.066866 3.231466 3.127227 2.569293 0.969262 0.000000 3.955655 5.237700 3.160415 4.209076 3.887138 3.335545 4.013121 2.515002 5.517718 4.497981 4.442744 3.046236 2.908019 3.961136 2.403946 1.826845 2.314839 4.613679 4.096439 0.979446 1.529901 0.000000 3.781029 4.890737 3.601113 2.832140 4.525296 4.191803 5.319033 3.240185 6.980651 6.534671 6.492317 4.338173 4.994810 6.437039 3.615561 2.732917 1.757700 6.396734 5.489760 4.267276 3.939176 3.608968 0.000000 2.885805 3.956521 2.921940 1.867627 3.723179 3.530957 4.565935 3.710852 6.319833 5.859305 5.832120 3.967774 4.655897 5.874495 3.424146 3.012340 2.162114 5.798921 4.876059 4.162202 3.653650 3.637004 0.971504 0.000000 4.039370 5.045630 3.566399 3.277342 4.967769 4.748761 5.664736 3.690600 6.792237 6.775184 6.593348 5.001357 5.546534 6.698659 4.264006 3.197069 2.273159 6.234701 5.318783 4.245761 3.892205 3.707992 0.965745 1.535225 0.000000 4.606546 5.585642 4.325372 5.394501 3.620748 3.143391 3.110145 4.690610 5.217093 2.758189 3.169150 2.815671 1.888405 1.806459 3.133897 4.111954 4.821936 4.353896 4.361858 2.737816 3.049240 3.050339 6.102266 5.781070 6.412383 0.000000 5.561495 6.524144 5.203766 6.338184 4.578881 4.079960 4.028910 5.101641 5.835746 3.473630 3.844406 3.574412 2.607648 2.491085 3.833266 4.663480 5.464796 4.968409 5.090043 3.264094 3.754388 3.589738 6.862899 6.620406 7.146952 0.964880 0.000000 4.295094 5.357335 3.754786 5.041372 3.599968 3.140595 3.204005 4.141498 4.912343 3.034325 3.181702 2.897400 2.137436 2.201247 2.927089 3.522256 4.190007 3.982653 3.879843 1.768062 2.199164 2.180578 5.455268 5.206111 5.662746 0.987266 1.564877 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.165,-1.6251,-.4293;-1.0437,-2.6971,-.5524;-.1904,-1.1505,.9152;1.1504,-2.0005,-.756;-.5838,-.5511,-1.3679;.0922,.2177,-1.5082;-1.4883,-.0999,-1.1343;3.4701,2.1285,.3792;-3.491,-1.2345,1.7825;-2.7154,.6832,-.746;-2.9066,.328,.1508;.9047,1.4794,-1.7375;.2597,2.1481,-1.4308;-2.3123,1.5664,-.5942;1.6218,1.5089,-1.0644;2.7186,1.525,.3338;3.0697,.6187,.4981;-2.8766,-.49,1.7531;-2.0013,-.8922,1.6393;.2659,1.6315,1.665;-.0033,.7165,1.4927;1.1699,1.6774,1.2907;3.4039,-1.095,.701;2.6356,-1.485,.2523;3.2987,-1.3397,1.6293;-1.1016,2.8845,-.3488;-1.3134,3.8109,-.1817;-.6492,2.5485,.4618; 0.5999380 0.5237552 0.3847243 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= 612 RedAO= T EigKep= 3.32D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 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= 678 678 678 678 678 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.564871552810 -936.602377094384 -0.037505541574 -936.602547635806 -0.000170541422 -936.602704091496 -0.000156455690 -936.602714218295 -0.000010126800 -936.602715097450 -0.000000879154 -936.602715135072 -0.000000037622 -936.602715146376 -0.000000011305 -936.602715146407 -0.000000000030 -936.602715146520 -0.000000000113 -936.602715147 10 9.333935014001e+02 -4.131564044948e+03 1.305695455778e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 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. PT2689.200S Fri May 5 11:18:06 2023 -24.65860 -24.65796 -24.64942 -19.16314 -19.13463 -19.13398 -19.13192 -19.12998 -19.12913 -19.12758 -19.12259 -6.86551 -1.21092 -1.16948 -1.16486 -1.06385 -1.02985 -1.02602 -1.02217 -1.01621 -1.01141 -1.00799 -1.00018 -0.59721 -0.57596 -0.55217 -0.54823 -0.54299 -0.53877 -0.53632 -0.53128 -0.52990 -0.52320 -0.51025 -0.50113 -0.44653 -0.44174 -0.43312 -0.43101 -0.42132 -0.41083 -0.40749 -0.40262 -0.39968 -0.39838 -0.38966 -0.38142 -0.37861 -0.37372 -0.33511 -0.33370 -0.33261 -0.33081 -0.32869 -0.32824 -0.32214 -0.00604 0.01740 0.02469 0.03093 0.05702 0.06283 0.08029 0.08425 0.08687 0.10490 0.12053 0.12206 0.12821 0.13278 0.13799 0.14087 0.15028 0.15430 0.16211 0.16738 0.17235 0.17771 0.18496 0.18800 0.19205 0.19476 0.20010 0.20436 0.21155 0.21711 0.22294 0.22750 0.23365 0.23711 0.23817 0.24429 0.24999 0.25553 0.26169 0.26495 0.27105 0.27279 0.27772 0.27924 0.28792 0.28850 0.29184 0.29815 0.30856 0.31402 0.32064 0.32578 0.33760 0.34949 0.35454 0.36173 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1.43009 1.43247 1.43555 1.44060 1.46675 1.48452 1.49492 1.49827 1.50564 1.51176 1.52630 1.53186 1.53677 1.54539 1.55200 1.57154 1.57779 1.58958 1.59999 1.60762 1.62085 1.63090 1.64049 1.66055 1.67053 1.67548 1.68564 1.70515 1.71929 1.73362 1.74429 1.75526 1.78228 1.79710 1.81701 1.84726 1.85698 1.86443 1.88620 1.91085 1.92367 1.94722 1.97630 2.01232 2.03865 2.05606 2.07855 2.09608 2.11592 2.12267 2.14081 2.16355 2.18309 2.20716 2.22666 2.25386 2.26877 2.29192 2.30437 2.31670 2.35126 2.36369 2.39164 2.45948 2.53487 2.59342 2.63897 2.65595 2.68708 2.71481 2.74163 2.74667 2.75967 2.77221 2.78838 2.80525 2.82505 2.83010 2.83492 2.85100 2.87307 2.88059 2.89813 2.99181 2.99652 3.06091 3.08477 3.10481 3.14868 3.15708 3.16928 3.18756 3.19712 3.20885 3.24884 3.25523 3.26711 3.29493 3.30692 3.31533 3.33332 3.34362 3.35898 3.37283 3.37811 3.39533 3.40469 3.41955 3.43668 3.44927 3.45847 3.46345 3.47782 3.48175 3.49643 3.50240 3.50888 3.52331 3.52495 3.53514 3.54144 3.55890 3.57415 3.57775 3.61863 3.63685 3.64584 3.68312 3.70653 3.72830 3.74331 3.83094 3.83443 3.85619 3.89245 3.94081 3.97320 4.00981 4.03925 4.04484 4.06258 4.07446 4.11781 4.11962 4.14278 4.14456 4.15503 4.20760 4.21484 4.23687 4.25187 4.25739 4.27602 4.28417 4.30694 4.31738 4.33007 4.35493 4.37267 4.39477 4.41104 4.43670 4.61157 4.62918 4.64096 4.64707 4.66097 4.67016 4.67445 4.69445 4.70387 4.71259 4.72083 4.73014 4.74966 4.76314 4.78215 4.79364 4.81186 4.81797 4.82422 4.85859 4.87200 4.87960 4.88717 4.89424 4.91682 4.93360 4.96092 4.97140 5.00667 5.01834 5.02088 5.02962 5.03459 5.05283 5.06231 5.07420 5.10010 5.12246 5.13412 5.15029 5.16365 5.18004 5.18104 5.20094 5.21341 5.25058 5.26107 5.27766 5.28159 5.28997 5.29437 5.30136 5.30464 5.32238 5.33113 5.34747 5.35283 5.36017 5.37264 5.38619 5.38783 5.39442 5.40118 5.42170 5.42560 5.43786 5.45246 5.45963 5.48167 5.48774 5.50409 5.51137 5.53813 5.55206 5.55515 5.57990 5.58286 5.59224 5.60321 5.60902 5.62434 5.65285 5.67196 5.67990 5.70687 5.73111 5.73744 5.75101 5.75368 5.75628 5.78274 5.79612 5.82605 5.83135 5.85591 5.88913 5.89948 5.91051 5.97671 6.09210 6.40833 6.46477 6.48762 6.54298 6.56875 6.60000 6.64173 6.64328 6.64996 6.67004 6.69227 6.72658 6.73103 6.75402 6.76630 6.78115 6.85452 6.90396 6.90895 6.93707 6.94393 6.95629 6.96144 6.97603 6.99098 7.00577 7.01800 7.02960 7.04614 7.05816 7.07150 7.09749 7.10776 7.11846 7.14898 7.16245 7.17005 7.23385 7.35147 7.37257 7.38894 7.44539 7.46355 7.65304 8.03835 8.05901 14.35199 14.36305 14.37743 14.37890 14.38246 14.38685 14.39047 14.40114 14.41028 14.42710 14.43326 14.43997 14.44243 14.44976 14.45281 14.46110 14.46871 14.47117 14.47408 14.48849 14.49901 14.51008 14.54106 14.58966 14.66761 14.67045 14.67743 14.68122 14.69427 14.70523 14.71742 14.76606 14.94475 15.05087 15.05961 15.06572 15.07179 15.07815 15.08055 15.09756 16.01263 19.33335 19.35167 19.35933 19.36530 19.37573 19.39760 19.41144 19.43684 19.45234 19.49561 19.50230 19.56400 19.57356 19.61102 19.62621 49.99733 50.01900 50.03368 50.04904 50.05666 50.06780 50.08766 50.13392 66.98743 67.06389 67.07655 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.165353 -0.413111 -0.433413 -0.400654 -1.182000 0.685843 0.661096 0.308187 0.289440 -0.923652 0.456210 -0.828971 0.356653 0.440786 0.434121 -0.761912 0.472486 -0.664662 0.351930 -0.732485 0.341241 0.392982 -0.693385 0.379849 0.286428 -0.727705 0.318415 0.420929 -0.00000 1.8834 5.7741 3.7522 7.1391 -67.8575 -68.7276 -85.8385 7.0953 3.5137 -8.7914 6.2837 5.4136 -11.6973 7.0953 3.5137 -8.7914 17.7111 93.2885 6.9940 -3.3615 15.6454 43.8487 13.9531 -27.2278 17.8311 8.5737 -1584.3031 -1085.9288 -684.5316 244.9010 -12.5036 -52.0277 -38.8589 49.3462 -31.6272 -383.5698 -361.6238 -338.3014 -42.2166 1.3551 -6.8895 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-175 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF4water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.6027151 RMSD=2.344e-09 Dipole=-1.341435,0.4102383,-2.4333634 Quadrupole=-3.1027725,-2.5106688,5.6134413,6.6814823,-3.2143329,7.4502762 PG=C01 [X(B1F3H16O8)] 0 1.066664614 0.1983437866 1.2552620167 0 1.2498864715 0.6206523747 2.5684609952 0 0.5039063096 1.2650231359 0.4942518568 0 2.2839245498 -0.1892240501 0.666926402 0 0.1583751444 -0.9784793578 1.2518122077 0 0.0934702609 -1.4987757099 0.3613785705 0 -0.8177321776 -0.7732638105 1.5369652888 0 0.7487637861 -1.0285991893 -3.8781170189 0 -1.8256397245 2.6507950478 2.5694400996 0 -2.2750253636 -0.4909821165 1.7949005363 0 -2.2901308284 0.4921003196 1.8147872669 0 -0.2161209944 -2.3013974356 -0.889438825 0 -1.181306244 -2.1514783654 -0.9459747089 0 -2.6529811065 -0.7382454179 0.92223025 0 0.1495247109 -1.8161474909 -1.6634317248 0 0.6726878292 -0.7253961834 -2.965297108 0 1.5341244437 -0.3078149684 -2.7302358214 0 -1.9323329195 2.2514582504 1.6966903077 0 -1.0294990911 2.143452455 1.3587257298 0 -1.2844672945 0.873408242 -1.7768964602 0 -0.7891112386 1.0906235859 -0.9725899898 0 -0.6417965848 0.3601637575 -2.3087498988 0 2.9541014009 0.4388540078 -2.0121404299 0 2.776274373 0.2980452092 -1.0674872159 0 2.9140340019 1.3963888405 -2.1312446356 0 -2.8036223796 -1.1932696291 -0.8194801983 0 -3.6351101634 -1.3376971371 -1.2872004835 0 -2.379334935 -0.4053392299 -1.2364215082