Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-BF3/ CONF69 water EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4183,1.7574,1.2527;1.0308,.962,1.5268;.5739,1.9643,.2499;2.5361,-.3915,1.2655;1.9985,.0012,-1.9889;1.3143,-.714,-1.9629;-1.9906,.9122,1.4083;-.5481,1.4364,1.3406;2.3419,.006,-2.8887;-2.1431,.6227,2.3154;1.8568,-.1744,1.9583;1.2656,-.9362,1.9778;.1426,-1.9255,-1.813;-.5045,-1.7657,-2.5085;-.3375,-1.7293,-.996;.7615,2.2374,-1.1985;1.2253,1.4386,-1.5515;-.1202,2.2044,-1.5864;3.6436,-.7325,.066;3.1351,-.4736,-.7327;3.6861,-1.6942,.0253;-2.299,-.1282,.4373;-1.3926,-1.2179,.5516;-3.5944,-.6303,.6092;-2.1708,.4277,-.8382; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071881/Gau-14038.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071881/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF69 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-BF3/ CONF69 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 4 5 5 5 5 6 7 7 7 11 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 17 20 13 8 10 22 12 14 15 17 18 20 21 23 24 25 1.0406 1.0356 1.0221 1.4697 1.4858 0.9943 1.6678 0.9902 0.9631 1.6897 1.7593 1.692 1.5362 0.9643 1.4561 0.9644 0.9633 0.9677 0.9889 0.9639 0.9816 0.9635 1.4219 1.4 1.3973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 3 6 6 6 9 9 17 8 8 10 2 2 4 6 6 14 3 3 17 4 4 20 7 7 7 23 23 24 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 17 20 17 20 20 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 108.6216 107.0879 106.7469 105.9343 106.9421 103.4579 113.6241 115.9839 109.8994 106.9996 114.4131 112.2908 110.3766 105.7967 105.0936 106.4068 105.8544 104.0464 104.9957 105.6947 104.9355 100.7953 105.2888 104.5817 111.0332 111.7391 107.7606 107.7641 108.6509 109.8555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 11 5 1 5 5 1 1 11 5 1 5 5 2 3 4 6 8 17 20 2 3 4 6 8 17 20 11 16 19 13 7 16 19 11 16 19 13 7 16 19 5 4 3 1 6 2 1 5 4 3 1 6 2 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 181.8818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.3068 178.2424 176.9175 177.1209 173.9028 171.9473 181.4335 178.2148 180.6756 181.8906 180.3066 180.997 175.2576 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 2 2 3 3 3 3 8 8 2 2 8 8 9 9 17 17 20 20 6 6 9 9 20 20 6 6 9 9 17 17 2 2 12 12 8 8 8 10 10 10 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 7 7 7 7 7 7 7 7 7 7 11 11 11 11 16 16 16 16 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 10 22 10 22 4 12 4 12 17 18 17 18 14 15 14 15 14 15 3 18 3 18 3 18 4 21 4 21 4 21 20 21 20 21 23 24 25 23 24 25 58.8964 -65.9594 174.2466 49.3907 11.8598 -101.4587 126.8563 13.5377 15.4261 125.7866 -99.3159 11.0446 -54.3227 -164.4857 67.9372 -42.2258 -177.0362 72.8008 71.5153 -38.5495 -171.2749 78.6603 -38.9695 -149.0343 -69.1316 38.1988 174.9342 -77.7355 43.2066 150.5369 -31.5235 -139.8988 81.6268 -26.7485 55.4679 175.8147 -63.4099 -66.7456 53.6012 174.3766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 337 A 326 A 508 337 792.2446850755 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.89D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 58 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00147 0.00312 0.00342 0.00538 0.00652 0.00830 0.00897 0.01152 0.01384 0.01498 0.01788 0.01975 0.02368 0.02684 0.02772 0.03135 0.03269 0.03445 0.03697 0.04126 0.04162 0.04622 0.05244 0.05616 0.05837 0.06046 0.06383 0.06932 0.07180 0.07504 0.07683 0.07925 0.08614 0.09021 0.09373 0.09852 0.10134 0.10853 0.11177 0.12109 0.12476 0.13444 0.14615 0.15274 0.23364 0.24413 0.25375 0.30862 0.35935 0.39769 0.40618 0.41112 0.44280 0.44315 0.45072 0.47441 0.49388 0.49955 0.50478 0.54618 0.54748 0.54772 0.54892 0.55036 0.55465 0.57243 0.70620 2.05211 -1.17449886e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 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 1.94600 1.94329 1.92909 2.90185 2.91691 1.86964 3.27653 1.86727 1.82445 3.32934 3.34850 3.29412 2.96295 1.82406 2.73213 1.83310 1.82505 1.83932 1.86274 1.83679 1.85843 1.82409 2.73842 2.65845 2.68547 1.85150 1.80607 1.81206 1.85692 1.75046 1.79829 2.04669 2.05357 1.91174 1.91626 1.95092 1.95499 1.88385 1.73066 1.84624 1.91895 1.83870 1.82804 1.86905 1.71149 1.82047 1.75035 1.93516 1.83729 1.94563 1.96628 1.89083 1.87471 1.86937 1.91462 3.11958 3.15504 3.05109 2.99119 2.94928 3.04343 2.97288 3.31248 2.95801 3.09918 3.19675 3.11033 3.25847 3.07450 1.08375 -1.06838 2.97472 0.82259 0.60972 -1.29030 2.47453 0.57451 -0.20277 1.65561 -2.06422 -0.20584 -0.88619 -2.83459 1.26713 -0.68127 -3.07360 1.26120 1.55617 -0.20904 -2.73811 1.77987 -0.30482 -2.07002 -1.03859 0.94281 -3.09059 -1.10920 0.78667 2.76806 -0.95070 -2.88952 0.87471 -1.06412 0.91821 3.02738 -1.13442 -1.24080 0.86836 2.98976 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00004 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00004 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00002 -0.00003 -0.00001 -0.00000 0.00003 -0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 -0.00005 -0.00004 -0.00046 0.00004 0.00007 -0.00078 -0.00007 0.00001 0.00021 -0.00032 0.00081 0.00004 -0.00001 0.00001 -0.00001 -0.00001 -0.00005 -0.00002 -0.00001 0.00001 -0.00001 -0.00008 0.00001 0.00000 0.00011 -0.00007 0.00005 0.00002 -0.00023 0.00040 -0.00055 -0.00003 0.00046 0.00012 -0.00017 0.00012 -0.00027 0.00004 0.00003 -0.00040 0.00006 0.00008 -0.00000 0.00006 0.00004 0.00048 0.00024 0.00007 -0.00001 0.00002 -0.00001 0.00006 0.00001 -0.00007 0.00042 -0.00009 0.00018 -0.00017 0.00004 -0.00038 -0.00046 -0.00009 0.00009 0.00002 0.00036 -0.00001 -0.00022 -0.00014 -0.00016 -0.00026 -0.00004 -0.00014 -0.00010 -0.00015 0.00001 -0.00004 0.00005 0.00012 0.00006 0.00013 -0.00006 -0.00005 -0.00069 -0.00068 -0.00022 -0.00021 0.00053 0.00047 0.00027 0.00021 0.00009 0.00003 -0.00023 0.00016 -0.00061 -0.00022 -0.00027 0.00013 0.00039 -0.00003 0.00039 -0.00003 0.00010 0.00018 0.00009 -0.00001 0.00006 -0.00002 -0.00002 -0.00000 -0.00001 0.00004 0.00003 0.00002 -0.00014 0.00001 -0.00000 0.00017 -0.00020 -0.00019 0.00014 0.00000 0.00009 0.00001 0.00000 0.00002 -0.00001 -0.00000 0.00002 0.00001 0.00009 -0.00003 -0.00011 0.00001 0.00005 0.00001 0.00000 -0.00002 0.00005 -0.00009 0.00006 0.00000 0.00004 -0.00005 -0.00007 0.00007 0.00013 0.00006 -0.00008 0.00031 0.00000 -0.00022 -0.00007 -0.00000 -0.00026 0.00011 -0.00006 -0.00001 -0.00003 -0.00000 -0.00005 0.00001 0.00009 -0.00007 0.00009 -0.00007 -0.00003 -0.00007 0.00003 0.00032 0.00019 0.00015 -0.00005 -0.00011 0.00005 0.00009 -0.00006 -0.00003 0.00007 -0.00001 0.00008 0.00019 0.00008 0.00017 0.00007 -0.00001 -0.00005 -0.00010 -0.00015 0.00003 -0.00009 -0.00012 -0.00023 -0.00011 -0.00022 0.00000 0.00015 -0.00006 0.00008 -0.00004 0.00010 0.00006 0.00008 0.00004 0.00006 0.00008 0.00010 0.00001 0.00017 0.00019 0.00035 -0.00008 -0.00018 -0.00008 -0.00005 -0.00014 -0.00005 0.00009 -0.00006 -0.00005 -0.00042 0.00007 0.00010 -0.00091 -0.00006 0.00000 0.00038 -0.00053 0.00061 0.00018 -0.00001 0.00010 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 0.00003 -0.00000 0.00000 -0.00003 -0.00011 0.00013 -0.00002 0.00006 0.00002 -0.00025 0.00045 -0.00064 0.00003 0.00046 0.00016 -0.00022 0.00005 -0.00020 0.00017 0.00009 -0.00048 0.00038 0.00008 -0.00022 -0.00001 0.00003 0.00022 0.00035 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00035 0.00001 0.00010 -0.00020 -0.00003 -0.00035 -0.00014 0.00010 0.00024 -0.00004 0.00025 0.00004 -0.00014 -0.00021 -0.00019 -0.00020 -0.00005 -0.00006 0.00008 -0.00007 0.00018 0.00003 0.00004 0.00007 -0.00004 -0.00002 -0.00003 -0.00013 -0.00081 -0.00091 -0.00034 -0.00043 0.00053 0.00062 0.00021 0.00029 0.00004 0.00013 -0.00018 0.00024 -0.00057 -0.00015 -0.00018 0.00023 0.00040 0.00015 0.00058 0.00033 0.00002 -0.00000 0.00001 -0.00006 -0.00008 -0.00007 1.94609 1.94324 1.92904 2.90143 2.91698 1.86973 3.27561 1.86721 1.82445 3.32971 3.34797 3.29474 2.96313 1.82405 2.73223 1.83310 1.82504 1.83930 1.86271 1.83677 1.85846 1.82409 2.73842 2.65842 2.68536 1.85163 1.80605 1.81212 1.85694 1.75021 1.79874 2.04605 2.05360 1.91220 1.91642 1.95070 1.95504 1.88365 1.73083 1.84634 1.91847 1.83908 1.82813 1.86882 1.71148 1.82050 1.75057 1.93551 1.83731 1.94561 1.96627 1.89082 1.87472 1.86939 1.91464 3.11993 3.15505 3.05120 2.99099 2.94925 3.04308 2.97274 3.31258 2.95825 3.09915 3.19701 3.11036 3.25833 3.07429 1.08356 -1.06858 2.97467 0.82253 0.60980 -1.29037 2.47471 0.57454 -0.20273 1.65568 -2.06426 -0.20585 -0.88623 -2.83472 1.26631 -0.68218 -3.07393 1.26076 1.55670 -0.20842 -2.73790 1.78017 -0.30478 -2.06990 -1.03876 0.94304 -3.09116 -1.10935 0.78648 2.76829 -0.95030 -2.88938 0.87528 -1.06379 0.91823 3.02738 -1.13441 -1.24086 0.86829 2.98969 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000011 0.001631 0.000414 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.825626e-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 1 1 1 2 3 4 4 5 5 5 5 6 7 7 7 11 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 17 20 13 8 10 22 12 14 15 17 18 20 21 23 24 25 1.0298 1.0283 1.0208 1.5356 1.5436 0.9894 1.7339 0.9881 0.9655 1.7618 1.7719 1.7432 1.5679 0.9653 1.4458 0.97 0.9658 0.9733 0.9857 0.972 0.9834 0.9653 1.4491 1.4068 1.4211 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 3 6 6 6 9 9 17 8 8 10 2 2 4 6 6 14 3 3 17 4 4 20 7 7 7 23 23 24 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 17 20 17 20 20 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 106.0834 103.48 103.8235 106.3937 100.294 103.0343 117.2669 117.6608 109.5344 109.7939 111.7796 112.0128 107.9368 99.1598 105.782 109.9477 105.3498 104.7392 107.0885 98.061 104.3054 100.2875 110.8767 105.2692 111.4763 112.6598 108.3366 107.413 107.1068 109.6998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 11 5 1 5 5 1 1 11 5 1 5 2 3 4 6 8 17 20 2 3 4 6 8 17 11 16 19 13 7 16 19 11 16 19 13 7 16 5 4 3 1 6 2 1 5 4 3 1 6 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 178.7386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.7707 174.8148 171.3824 168.9815 174.3759 170.3333 189.7911 169.4814 177.5701 183.1604 178.2086 186.6966 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 2 2 3 3 3 3 8 8 2 2 8 8 9 9 17 17 20 20 6 6 9 9 20 20 6 6 9 9 17 17 2 2 12 12 8 8 8 10 10 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 7 7 7 7 7 7 7 7 7 11 11 11 11 16 16 16 16 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 10 22 10 22 4 12 4 12 17 18 17 18 14 15 14 15 14 15 3 18 3 18 3 18 4 21 4 21 4 21 20 21 20 21 23 24 25 23 24 62.0941 -61.2139 170.4387 47.1307 34.9343 -73.9288 141.7803 32.9172 -11.618 94.8595 -118.2711 -11.7936 -50.7752 -162.4099 72.601 -39.0336 -176.104 72.2613 89.1618 -11.977 -156.8819 101.9793 -17.4648 -118.6036 -59.5067 54.0189 -177.078 -63.5524 45.0726 158.5982 -54.471 -165.5576 50.1169 -60.9696 52.6097 173.456 -64.9972 -71.0927 49.7536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0245012723 PCM SMD-Coulomb. 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0.8910270 0.4846738 0.4468406 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.70D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 2.92505490e+00 1.31316774e+00 -1.28883471e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.000824643 0.000880594 0.000310046 -0.001749925 0.002551653 -0.000834449 -0.000194241 -0.000711011 0.002910963 0.000340004 -0.000051206 0.000048768 0.001005145 0.000471942 0.001098671 -0.000241651 -0.000465066 -0.000208792 -0.000030968 0.001936897 0.001914670 -0.000223722 -0.000099507 -0.000408009 0.001263546 0.000136563 -0.002451903 -0.000841778 -0.000723015 0.000299306 0.001197632 -0.000771110 0.001708013 -0.001374010 -0.001928375 0.000760113 0.001942036 -0.001357378 -0.000280284 -0.001753587 -0.000052413 -0.002623519 -0.003000161 0.001193014 0.004747863 0.001405525 0.002157345 -0.000918026 0.000951040 -0.001271725 -0.000651391 -0.002873385 0.000524359 -0.001523343 0.001763386 0.001014126 0.000715715 -0.001382718 0.000673095 -0.001895890 0.001110414 -0.002244295 0.000167565 0.001863984 0.005147575 0.005312210 0.007518144 -0.007352594 -0.000595617 -0.009334020 -0.003398728 0.001707166 0.001814667 0.003739262 -0.009309844 0.009334020 0.002615098 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.075002164573 -860.075002949622 -0.000000785049 -860.075002947164 0.000000002458 -860.075002960933 -0.000000013769 -860.075002961093 -0.000000000160 -860.075002961123 -0.000000000030 -860.075002961 6 8.572793951218e+02 -3.660409064947e+03 1.132326016523e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT27560.800S Tue Apr 25 10:56:09 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.777107 0.519289 0.511623 0.469703 -0.790168 0.468191 -0.835994 0.539059 0.340039 0.329452 -0.727162 0.315468 -0.659221 0.310017 0.346250 -0.721373 0.453666 0.319355 -0.734486 0.419083 0.315582 0.960048 -0.472394 -0.431933 -0.466986 -0.00000 -24.64859 -24.64657 -24.64044 -19.17542 -19.13440 -19.13373 -19.13224 -19.13217 -19.12637 -19.12620 -6.85756 -1.19926 -1.15688 -1.15394 -1.08141 -1.03217 -1.02468 -1.02029 -1.01424 -1.00930 -1.00560 -0.57961 -0.56977 -0.56633 -0.54797 -0.54546 -0.53957 -0.53786 -0.53324 -0.52437 -0.50169 -0.49635 -0.44238 -0.43922 -0.42655 -0.42196 -0.41703 -0.41432 -0.40791 -0.40164 -0.39041 -0.38746 -0.38587 -0.37206 -0.36361 -0.33505 -0.33424 -0.33287 -0.32873 -0.32654 -0.32558 -0.00566 0.01797 0.02810 0.03365 0.05499 0.06624 0.07962 0.09998 0.10268 0.11201 0.11638 0.12802 0.13446 0.14473 0.14555 0.15512 0.15956 0.16261 0.17399 0.17944 0.18164 0.18989 0.19630 0.20116 0.20530 0.21093 0.21806 0.22635 0.23076 0.24025 0.24860 0.25305 0.25528 0.26300 0.26548 0.26765 0.27334 0.27946 0.28270 0.28764 0.29035 0.29841 0.30060 0.30657 0.30967 0.31446 0.32994 0.33547 0.34872 0.37277 0.38289 0.39174 0.39721 0.40683 0.43337 0.44901 0.45465 0.47086 0.48719 0.50177 0.50421 0.51328 0.51871 0.52509 0.52745 0.54562 0.56080 0.56669 0.57430 0.58056 0.58652 0.61325 0.61989 0.63370 0.63902 0.65664 0.66331 0.68398 0.69166 0.77181 0.92896 0.95588 0.96104 0.97021 0.97760 0.97945 0.99299 0.99824 1.01291 1.01624 1.02472 1.03585 1.03737 1.06319 1.06900 1.07856 1.09386 1.09950 1.11321 1.12597 1.14470 1.15603 1.18384 1.20006 1.22259 1.23769 1.24693 1.26468 1.27807 1.29371 1.31643 1.32714 1.33712 1.34587 1.34822 1.35740 1.36827 1.37719 1.38951 1.40460 1.41225 1.41540 1.44027 1.44964 1.45737 1.46900 1.47204 1.49410 1.50315 1.51623 1.54418 1.55759 1.57120 1.59599 1.60894 1.62613 1.63276 1.64072 1.66784 1.67409 1.69637 1.71642 1.72791 1.74129 1.75151 1.78149 1.80925 1.82564 1.85922 1.99480 2.01791 2.02705 2.03140 2.04175 2.05648 2.08153 2.11996 2.19100 2.19684 2.20249 2.27931 2.28628 2.30511 2.32687 2.35521 2.37919 2.40445 2.43957 2.45710 2.49867 2.58726 2.61422 2.62605 2.65351 2.69636 2.71819 2.72521 2.73567 2.74601 2.78691 2.80459 2.84346 2.88579 2.91801 3.07466 3.09093 3.10098 3.11037 3.12007 3.12415 3.12531 3.13473 3.14565 3.16166 3.17227 3.19503 3.21456 3.27618 3.28549 3.30681 3.31953 3.32321 3.33546 3.34334 3.46521 3.50094 3.65736 3.70166 3.70835 3.72005 3.72812 3.78257 3.79732 3.81153 3.82386 3.84307 3.84911 3.86171 3.87194 3.88231 3.89728 3.90244 3.91089 3.92246 3.92721 3.93869 3.94973 3.96739 4.09183 4.21566 4.23038 4.35633 4.64821 4.66156 4.98352 4.99464 5.00406 5.01687 5.04546 5.05709 5.21458 5.29086 5.38124 5.39214 5.41154 5.42780 5.46996 5.55295 5.63601 5.64626 5.66055 5.66817 5.67279 5.70247 5.71975 6.31403 6.32375 6.37170 6.42659 6.43279 6.45371 6.53365 6.61691 6.64835 14.54581 49.87356 49.88239 49.90512 49.92466 49.93175 49.93973 49.97398 66.83718 66.84141 66.86084 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.655914 0.471466 0.463479 0.446687 -0.750931 0.427479 -0.812570 0.499727 0.347407 0.335452 -0.696688 0.306011 -0.666669 0.312212 0.336271 -0.692262 0.416507 0.312200 -0.743234 0.409920 0.321173 1.007344 -0.485778 -0.430210 -0.479080 -0.00000 2.52565328e+00 1.03072441e+00 -7.70276848e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4196 2.6198 -0.1958 6.9363 -74.8472 -63.3505 -75.4477 20.8966 0.9885 6.1727 -3.6321 7.8646 -4.2326 20.8966 0.9885 6.1727 78.9717 48.4999 -20.6336 -6.9487 17.3749 -5.8109 14.4832 8.8302 16.0410 -1.2368 -1812.5589 -706.2943 -646.7012 239.8073 -35.1395 59.2818 35.9988 -29.4284 13.8201 -396.5690 -325.3634 -255.4842 47.6321 61.7608 27.3475 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -860.075003 5.548E-9 1.72E-5 -9.7686608,-3.6852469,13.4539077,-6.3854123,-9.0648296,4.5508881 C01 [X(B1F3H14O7)] 2.176561 -0.7877105 -1.4454567 -0.000009480 -0.000002929 -0.000004255 0.000012599 0.000017965 0.000005198 -0.000007659 -0.000012557 -0.000019486 0.000035879 0.000008003 -0.000017730 0.000021309 -0.000039030 0.000029101 0.000013525 0.000000229 -0.000011453 -0.000020624 0.000037509 0.000022960 0.000015608 0.000014077 -0.000014427 -0.000003815 0.000004735 0.000000678 -0.000011635 -0.000000954 -0.000011679 -0.000038866 0.000011935 0.000003874 -0.000006950 -0.000008000 0.000012016 0.000006893 -0.000008123 0.000020940 0.000014920 0.000001005 0.000000815 -0.000012390 -0.000010972 0.000010861 0.000006208 0.000002638 -0.000014914 -0.000003823 0.000012352 -0.000004853 0.000002505 -0.000005178 0.000000486 -0.000018946 0.000005819 0.000037210 -0.000005034 0.000000375 -0.000008578 0.000000897 0.000000185 0.000006264 -0.000020752 -0.000001130 -0.000071690 0.000015823 -0.000015448 -0.000000662 0.000014586 0.000003150 0.000000703 -0.000000776 -0.000015657 0.000028620 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4931,1.8803,1.3378;1.0003,1.0128,1.5628;.5737,2.0016,.3198;2.295,-.5609,1.2165;2.0763,.0023,-2.0674;1.396,-.7144,-2.0594;-1.9305,1.0167,1.4862;-.4859,1.6263,1.4763;2.4443,.0187,-2.9598;-2.1463,.7018,2.3727;1.5356,-.4014,1.8303;.7953,-.9168,1.4735;.1588,-1.9097,-1.7784;-.5115,-1.8596,-2.4719;-.2996,-1.621,-.9697;.4638,2.0493,-1.2191;1.0909,1.3773,-1.5753;-.41,1.6324,-1.3063;3.6176,-.6738,.1011;3.1567,-.4576,-.7403;3.9084,-1.589,.0038;-2.0817,-.0208,.4907;-1.045,-1.0261,.6105;-3.3207,-.681,.58;-1.945,.5696,-.7947; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-BF3/ CONF69 water EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4931,1.8803,1.3378;1.0003,1.0128,1.5628;.5737,2.0016,.3198;2.295,-.5609,1.2165;2.0763,.0023,-2.0674;1.396,-.7144,-2.0594;-1.9305,1.0167,1.4862;-.4859,1.6263,1.4763;2.4443,.0187,-2.9598;-2.1463,.7018,2.3727;1.5356,-.4014,1.8303;.7953,-.9168,1.4735;.1588,-1.9098,-1.7784;-.5115,-1.8596,-2.4719;-.2996,-1.621,-.9697;.4638,2.0493,-1.2191;1.0909,1.3773,-1.5753;-.41,1.6324,-1.3063;3.6176,-.6738,.1011;3.1567,-.4576,-.7403;3.9084,-1.589,.0038;-2.0817,-.0208,.4907;-1.045,-1.0261,.6105;-3.3207,-.681,.58;-1.945,.5696,-.7947; Optimization 7H2O-BF3/ CONF69 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF69/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 1 1 1 2 3 4 4 5 5 5 5 6 7 7 7 11 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 17 20 13 8 10 22 12 14 15 17 18 20 21 23 24 25 1.0298 1.0283 1.0208 1.5356 1.5436 0.9894 1.7339 0.9881 0.9655 1.7618 1.7719 1.7432 1.5679 0.9653 1.4458 0.97 0.9658 0.9733 0.9857 0.972 0.9834 0.9653 1.4491 1.4068 1.4211 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 3 6 6 6 9 9 17 8 8 10 2 2 4 6 6 14 3 3 17 4 4 20 7 7 7 23 23 24 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 17 20 17 20 20 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 106.0834 103.48 103.8235 106.3937 100.294 103.0343 117.2669 117.6608 109.5344 109.7939 111.7796 112.0128 107.9368 99.1598 105.782 109.9477 105.3498 104.7392 107.0885 98.061 104.3054 100.2875 110.8767 105.2692 111.4763 112.6598 108.3366 107.413 107.1068 109.6998 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 11 5 1 5 5 1 1 11 5 1 5 5 2 3 4 6 8 17 20 2 3 4 6 8 17 20 11 16 19 13 7 16 19 11 16 19 13 7 16 19 5 4 3 1 6 2 1 5 4 3 1 6 2 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 178.7386 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.7707 174.8148 171.3824 168.9815 174.3759 170.3333 189.7911 169.4814 177.5701 183.1604 178.2086 186.6966 176.1556 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 2 2 3 3 3 3 8 8 2 2 8 8 9 9 17 17 20 20 6 6 9 9 20 20 6 6 9 9 17 17 2 2 12 12 8 8 8 10 10 10 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 7 7 7 7 7 7 7 7 7 7 11 11 11 11 16 16 16 16 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 10 22 10 22 4 12 4 12 17 18 17 18 14 15 14 15 14 15 3 18 3 18 3 18 4 21 4 21 4 21 20 21 20 21 23 24 25 23 24 25 62.0941 -61.2139 170.4387 47.1307 34.9343 -73.9288 141.7803 32.9172 -11.618 94.8595 -118.2711 -11.7936 -50.7752 -162.4099 72.601 -39.0336 -176.104 72.2613 89.1618 -11.977 -156.8819 101.9793 -17.4648 -118.6036 -59.5067 54.0189 -177.078 -63.5524 45.0726 158.5982 -54.471 -165.5576 50.1169 -60.9696 52.6097 173.456 -64.9972 -71.0927 49.7536 171.3004 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00075 0.00099 0.00210 0.00232 0.00284 0.00318 0.00364 0.00509 0.00575 0.00637 0.00744 0.00865 0.00967 0.01068 0.01208 0.01296 0.01377 0.01385 0.01522 0.01622 0.01768 0.01881 0.02032 0.02078 0.02181 0.02317 0.02446 0.02786 0.02954 0.03248 0.03420 0.03707 0.03897 0.04204 0.04865 0.05435 0.06000 0.06168 0.06538 0.07012 0.07565 0.07859 0.08244 0.09428 0.11245 0.15890 0.16814 0.19170 0.22854 0.25782 0.28457 0.32988 0.34111 0.35694 0.35863 0.38832 0.42606 0.44448 0.45254 0.45677 0.46384 0.48808 0.49467 0.50475 0.52442 0.52532 0.52655 0.52680 1.19251 Angle between quadratic step and forces= 65.58 degrees. 1 2 0.00083302 0.00000078 0.00000065 0.00000029 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 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 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 1.94600 1.94329 1.92909 2.90185 2.91691 1.86964 3.27653 1.86727 1.82445 3.32934 3.34850 3.29412 2.96295 1.82406 2.73213 1.83310 1.82505 1.83932 1.86274 1.83679 1.85843 1.82409 2.73842 2.65845 2.68547 1.85150 1.80607 1.81206 1.85692 1.75046 1.79829 2.04669 2.05357 1.91174 1.91626 1.95092 1.95499 1.88385 1.73066 1.84624 1.91895 1.83870 1.82804 1.86905 1.71149 1.82047 1.75035 1.93516 1.83729 1.94563 1.96628 1.89083 1.87471 1.86937 1.91462 3.11958 3.15504 3.05109 2.99119 2.94928 3.04343 2.97288 3.31248 2.95801 3.09918 3.19675 3.11033 3.25847 3.07450 1.08375 -1.06838 2.97472 0.82259 0.60972 -1.29030 2.47453 0.57451 -0.20277 1.65561 -2.06422 -0.20584 -0.88619 -2.83459 1.26713 -0.68127 -3.07360 1.26120 1.55617 -0.20904 -2.73811 1.77987 -0.30482 -2.07002 -1.03859 0.94281 -3.09059 -1.10920 0.78667 2.76806 -0.95070 -2.88952 0.87471 -1.06412 0.91821 3.02738 -1.13442 -1.24080 0.86836 2.98976 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00004 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00004 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00002 -0.00003 -0.00001 -0.00000 0.00003 -0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -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 0.00016 0.00008 -0.00026 -0.00066 -0.00033 0.00017 -0.00158 -0.00002 0.00001 0.00060 -0.00093 0.00017 0.00133 -0.00000 0.00011 -0.00000 -0.00000 0.00003 -0.00002 -0.00000 0.00006 0.00001 0.00018 -0.00003 -0.00021 0.00017 0.00006 0.00009 0.00000 -0.00045 -0.00017 -0.00251 0.00178 0.00117 0.00029 -0.00043 -0.00018 0.00011 0.00061 0.00015 -0.00186 0.00083 -0.00000 -0.00070 -0.00023 0.00003 0.00029 0.00056 -0.00004 -0.00000 -0.00002 0.00003 -0.00012 0.00001 0.00011 0.00029 0.00020 0.00009 -0.00011 -0.00031 -0.00042 -0.00050 0.00012 0.00057 -0.00011 0.00005 -0.00003 -0.00017 -0.00048 -0.00055 -0.00017 -0.00039 -0.00001 0.00048 0.00003 0.00064 0.00019 -0.00033 -0.00042 -0.00059 -0.00068 0.00200 0.00232 -0.00113 -0.00080 -0.00005 0.00027 0.00018 0.00062 -0.00107 -0.00063 0.00028 0.00072 -0.00028 0.00029 -0.00112 -0.00055 -0.00059 -0.00002 0.00072 0.00041 0.00154 0.00123 0.00028 0.00010 0.00025 0.00035 0.00017 0.00032 0.00016 0.00008 -0.00026 -0.00066 -0.00033 0.00017 -0.00158 -0.00002 0.00001 0.00060 -0.00093 0.00017 0.00133 -0.00000 0.00011 -0.00000 -0.00000 0.00003 -0.00002 -0.00000 0.00006 0.00001 0.00018 -0.00003 -0.00021 0.00017 0.00006 0.00009 0.00000 -0.00045 -0.00017 -0.00251 0.00178 0.00117 0.00029 -0.00043 -0.00018 0.00011 0.00061 0.00015 -0.00186 0.00083 -0.00000 -0.00070 -0.00023 0.00003 0.00029 0.00056 -0.00004 -0.00000 -0.00002 0.00003 -0.00012 0.00001 0.00011 0.00029 0.00020 0.00009 -0.00011 -0.00031 -0.00042 -0.00050 0.00012 0.00057 -0.00011 0.00005 -0.00003 -0.00017 -0.00048 -0.00055 -0.00017 -0.00039 -0.00001 0.00048 0.00003 0.00064 0.00019 -0.00033 -0.00042 -0.00059 -0.00068 0.00200 0.00232 -0.00113 -0.00080 -0.00005 0.00027 0.00018 0.00062 -0.00107 -0.00062 0.00028 0.00072 -0.00028 0.00029 -0.00112 -0.00055 -0.00059 -0.00002 0.00072 0.00041 0.00154 0.00123 0.00028 0.00010 0.00025 0.00035 0.00017 0.00032 1.94615 1.94338 1.92883 2.90119 2.91658 1.86981 3.27495 1.86726 1.82445 3.32993 3.34757 3.29430 2.96428 1.82406 2.73225 1.83310 1.82505 1.83935 1.86272 1.83678 1.85848 1.82410 2.73860 2.65842 2.68526 1.85167 1.80613 1.81215 1.85692 1.75001 1.79812 2.04418 2.05535 1.91291 1.91655 1.95050 1.95482 1.88396 1.73127 1.84640 1.91709 1.83953 1.82804 1.86835 1.71126 1.82050 1.75063 1.93572 1.83726 1.94562 1.96626 1.89086 1.87459 1.86938 1.91473 3.11987 3.15524 3.05119 2.99108 2.94898 3.04302 2.97238 3.31260 2.95858 3.09908 3.19680 3.11029 3.25830 3.07401 1.08320 -1.06855 2.97432 0.82257 0.61020 -1.29027 2.47517 0.57470 -0.20310 1.65519 -2.06481 -0.20652 -0.88420 -2.83227 1.26600 -0.68207 -3.07365 1.26147 1.55634 -0.20842 -2.73917 1.77925 -0.30454 -2.06930 -1.03886 0.94309 -3.09171 -1.10975 0.78608 2.76804 -0.94998 -2.88911 0.87624 -1.06289 0.91850 3.02748 -1.13417 -1.24045 0.86854 2.99008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000011 0.003977 0.000833 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.666674e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 810.7445294076 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0263869092 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.029777 0.000000 1.028347 1.644592 0.000000 3.036624 2.067045 3.214566 0.000000 4.198657 3.918798 3.457425 3.339035 0.000000 4.369042 4.032374 3.703156 3.400561 0.988118 0.000000 2.577056 2.931765 2.932796 4.518435 5.450792 5.160771 0.000000 1.020829 1.610164 1.612835 3.547496 4.664796 4.639174 1.567927 0.000000 5.073660 4.850462 4.264605 4.218994 0.965456 1.564282 6.316776 5.554269 0.000000 3.070217 3.264019 3.647252 4.759855 6.167168 5.847838 0.965251 2.101219 7.069369 0.000000 2.556462 1.535595 2.996867 0.989369 3.955658 3.904806 3.760725 2.884995 4.893585 3.881684 0.000000 2.816617 1.942491 3.145970 1.562648 3.876039 3.589390 3.341906 2.847561 4.821696 3.475785 0.970036 0.000000 4.918009 4.518080 4.457954 3.918257 2.723248 1.743173 4.856641 4.848986 3.215314 5.418972 4.146529 3.459245 0.000000 5.432275 5.178314 4.886724 4.813300 3.213481 2.262759 5.094472 5.266962 3.535890 5.718732 4.982586 4.261847 0.965775 0.000000 4.267550 3.878177 3.943195 3.554644 3.079660 2.210041 3.955916 4.069772 3.765321 4.469658 3.563087 2.768447 0.973328 1.535711 0.000000 2.562626 3.016778 1.543562 4.012327 2.740447 3.035265 3.757276 2.888989 3.328039 4.639977 4.056280 4.019654 4.009944 4.218965 3.757086 0.000000 3.015970 3.160410 2.061169 3.605634 1.761809 2.168532 4.316349 3.443897 2.365292 5.149948 3.867716 3.826900 3.422673 3.721393 3.360003 0.985719 0.000000 2.805007 3.256433 1.936003 4.300259 3.068881 3.055489 3.238691 2.783702 3.672196 4.173278 4.214245 3.959612 3.618463 3.682793 3.272643 0.971985 1.545921 0.000000 4.220836 3.439682 4.058429 1.733864 2.744982 3.099197 5.963012 4.901068 3.350365 6.346263 2.720147 3.147732 4.125981 5.007579 4.169903 4.370874 3.660784 4.849795 0.000000 4.108416 3.480848 3.720659 2.140670 1.771948 2.214938 5.745437 4.746010 2.379134 6.257526 3.039602 3.269276 3.489093 4.291766 3.653985 3.710172 2.886432 4.172452 0.983437 0.000000 5.047790 4.202022 4.910461 2.265139 3.190367 3.366584 6.563510 5.640610 3.675710 6.893379 3.221307 3.507628 4.163955 5.073193 4.319185 5.157326 4.385287 5.544550 0.965265 1.548831 0.000000 3.310741 3.422919 3.342225 4.469254 4.881942 4.367933 1.445781 2.496172 5.691451 2.016960 3.876114 3.169518 3.706346 3.824170 2.805322 3.699739 4.035849 2.959252 5.749827 5.398794 6.211092 0.000000 3.367768 3.040939 3.445562 3.426265 4.239214 3.630998 2.392550 2.845636 5.100380 2.702584 2.921923 2.035530 2.817218 3.237398 1.845736 3.883546 3.887907 3.338469 4.703557 4.449929 5.022017 1.449109 0.000000 4.656139 4.744082 4.736116 5.652989 6.050048 5.405099 2.374133 3.763435 6.801128 2.550564 5.022503 4.218496 4.379351 4.312210 3.523175 5.001356 5.323887 4.169252 6.954858 6.614371 7.308657 1.406791 2.301979 0.000000 3.494180 3.798508 3.104262 4.827065 4.255847 3.796093 2.324333 2.898799 4.925166 3.176534 4.466292 3.855279 3.397164 3.281630 2.745333 2.858604 3.236977 1.935887 5.769818 5.204325 6.289594 1.421091 2.308881 2.312223 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0234,-2.1582,.8517;.5248,-2.0348,-.0393;.3477,-1.4017,1.4682;1.9855,-1.2858,-1.2954;2.5563,1.1903,.8707;1.955,1.7207,.2932;-2.2832,-1.2221,.1847;-.9356,-1.8928,.6237;3.1346,1.8226,1.3155;-2.6895,-1.7376,-.523;1.0859,-1.6772,-1.4232;.5025,-.9328,-1.6388;.7856,2.4111,-.7997;.3097,3.1289,-.3627;.1172,1.7166,-.9342;.6252,-.1301,2.298;1.373,.3422,1.8629;-.1626,.3766,2.0384;3.5509,-.6492,-.9075;3.3009,.0528,-.2657;3.9284,-.1807,-1.6623;-2.0963,.1614,-.1913;-1.0467,.3053,-1.1801;-3.2615,.7396,-.727;-1.6877,.8864,.9605; 0.8910270 0.4846738 0.4468406 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.70D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.075002961108 -860.075002961 1 8.572794007590e+02 -3.660409088353e+03 1.132326034292e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.60D+01 1.21D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 1.91D+00 1.75D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.71D-02 2.54D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.00D-04 1.14D-03. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.59D-07 3.21D-05. 51 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 1.86D-10 1.54D-06. 5 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.65D-13 3.48D-08. 2 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.04D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 433 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.242 1.081 90.969 0.883 1.796 92.482 92.143 0.685 86.359 1.220 2.032 87.092 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4373.400S Tue Apr 25 11:05:18 2023 -24.64859 -24.64657 -24.64044 -19.17542 -19.13440 -19.13373 -19.13224 -19.13217 -19.12637 -19.12620 -6.85756 -1.19926 -1.15688 -1.15394 -1.08141 -1.03217 -1.02468 -1.02029 -1.01424 -1.00930 -1.00560 -0.57961 -0.56977 -0.56633 -0.54797 -0.54546 -0.53957 -0.53786 -0.53324 -0.52437 -0.50169 -0.49635 -0.44238 -0.43922 -0.42655 -0.42196 -0.41703 -0.41432 -0.40791 -0.40164 -0.39041 -0.38746 -0.38587 -0.37206 -0.36361 -0.33505 -0.33424 -0.33287 -0.32873 -0.32654 -0.32558 -0.00566 0.01797 0.02810 0.03365 0.05499 0.06624 0.07962 0.09998 0.10268 0.11201 0.11638 0.12802 0.13446 0.14473 0.14555 0.15512 0.15956 0.16261 0.17399 0.17944 0.18164 0.18989 0.19630 0.20116 0.20530 0.21093 0.21806 0.22635 0.23076 0.24025 0.24860 0.25305 0.25528 0.26300 0.26548 0.26765 0.27334 0.27946 0.28270 0.28764 0.29035 0.29841 0.30060 0.30657 0.30967 0.31446 0.32994 0.33547 0.34872 0.37277 0.38289 0.39174 0.39721 0.40683 0.43337 0.44901 0.45465 0.47086 0.48719 0.50177 0.50421 0.51328 0.51871 0.52509 0.52745 0.54562 0.56080 0.56669 0.57430 0.58056 0.58652 0.61325 0.61989 0.63370 0.63902 0.65664 0.66331 0.68398 0.69166 0.77181 0.92896 0.95588 0.96104 0.97021 0.97760 0.97945 0.99299 0.99824 1.01291 1.01624 1.02472 1.03585 1.03737 1.06319 1.06900 1.07856 1.09386 1.09950 1.11321 1.12597 1.14470 1.15603 1.18384 1.20006 1.22259 1.23769 1.24693 1.26468 1.27807 1.29371 1.31643 1.32714 1.33712 1.34587 1.34822 1.35740 1.36827 1.37719 1.38951 1.40460 1.41225 1.41540 1.44027 1.44964 1.45737 1.46900 1.47204 1.49410 1.50315 1.51623 1.54418 1.55759 1.57120 1.59599 1.60894 1.62613 1.63276 1.64072 1.66784 1.67409 1.69637 1.71642 1.72791 1.74129 1.75151 1.78149 1.80925 1.82564 1.85922 1.99480 2.01791 2.02705 2.03140 2.04175 2.05648 2.08153 2.11996 2.19100 2.19684 2.20249 2.27931 2.28628 2.30511 2.32687 2.35521 2.37919 2.40444 2.43957 2.45710 2.49867 2.58726 2.61422 2.62605 2.65351 2.69636 2.71819 2.72521 2.73567 2.74601 2.78691 2.80459 2.84346 2.88579 2.91801 3.07466 3.09093 3.10098 3.11037 3.12007 3.12415 3.12531 3.13473 3.14565 3.16166 3.17227 3.19503 3.21456 3.27618 3.28549 3.30681 3.31953 3.32321 3.33546 3.34334 3.46521 3.50094 3.65736 3.70166 3.70835 3.72005 3.72812 3.78257 3.79732 3.81153 3.82386 3.84307 3.84911 3.86171 3.87194 3.88231 3.89728 3.90244 3.91089 3.92246 3.92721 3.93869 3.94973 3.96739 4.09183 4.21566 4.23038 4.35633 4.64821 4.66156 4.98352 4.99464 5.00406 5.01687 5.04546 5.05709 5.21458 5.29086 5.38124 5.39214 5.41154 5.42780 5.46996 5.55295 5.63601 5.64626 5.66055 5.66817 5.67279 5.70247 5.71975 6.31403 6.32375 6.37170 6.42659 6.43279 6.45371 6.53365 6.61691 6.64835 14.54581 49.87356 49.88239 49.90512 49.92466 49.93175 49.93973 49.97398 66.83718 66.84141 66.86084 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.655914 0.471466 0.463479 0.446687 -0.750930 0.427479 -0.812570 0.499727 0.347407 0.335453 -0.696688 0.306011 -0.666669 0.312212 0.336271 -0.692262 0.416507 0.312200 -0.743234 0.409920 0.321173 1.007344 -0.485778 -0.430210 -0.479080 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.778757 0.023955 -0.477117 0.056010 -0.018187 0.036445 -0.012141 1.007344 -0.485778 -0.430210 -0.479080 0.00000 2.52565313e+00 1.03072452e+00 -7.70278959e-02 9.82422850e+01 1.08132044e+00 9.09694361e+01 8.82971140e-01 1.79632971e+00 9.24821422e+01 -0.0010 -0.0004 0.0012 11.0046 11.6679 15.1403 37.6205 39.3337 51.2219 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.2165 38.9451 50.9899 62.1917 72.5905 77.6804 91.2984 96.1953 104.7020 133.0313 152.1593 199.9019 206.9714 217.4689 238.7099 245.8120 249.4906 293.4196 303.5039 317.9265 322.4104 332.8711 340.2692 361.8838 413.5226 430.0060 437.8601 466.4239 480.8529 494.9935 502.2830 512.7299 554.1833 575.8417 606.8322 721.1869 733.4213 742.6072 826.7569 861.9783 875.3080 912.9922 945.6492 952.1846 987.2912 1040.6196 1135.1767 1411.8616 1605.4216 1615.9406 1622.4054 1634.9072 1662.6019 1762.1556 1781.5584 2515.3998 2605.8831 2837.9371 3298.4219 3319.2274 3388.4037 3448.7265 3655.4481 3704.5163 3738.0167 3817.5436 3827.0797 3827.7895 3829.8017 5.4485 7.9766 5.1138 9.3607 6.5522 6.6643 7.7392 5.7063 7.0592 6.8174 6.1986 5.7187 4.4915 4.9328 1.3364 2.6676 4.2798 1.4697 2.5051 1.3490 3.0923 2.2751 1.8268 3.7140 1.6631 1.0812 1.0656 1.0908 2.7061 2.5970 2.7346 4.8160 1.1058 1.0843 1.1125 1.0860 9.2135 1.0465 1.0385 1.0541 4.5081 1.5827 1.4652 1.1426 1.2152 6.7482 1.6297 1.1098 1.0766 1.0770 1.0716 1.0663 1.0694 1.0434 1.0490 1.1100 1.1020 1.0360 1.0668 1.0661 1.0654 1.0635 1.0574 1.0661 1.0666 1.0660 1.0699 1.0676 1.0674 0.0044 0.0071 0.0078 0.0213 0.0203 0.0237 0.0380 0.0311 0.0456 0.0711 0.0846 0.1346 0.1134 0.1374 0.0449 0.0950 0.1570 0.0746 0.1360 0.0803 0.1894 0.1485 0.1246 0.2866 0.1676 0.1178 0.1204 0.1398 0.3687 0.3749 0.4065 0.7460 0.2001 0.2118 0.2414 0.3328 2.9200 0.3400 0.4182 0.4614 2.0350 0.7773 0.7720 0.6104 0.6979 4.3055 1.2373 1.3034 1.6349 1.6570 1.6620 1.6793 1.7417 1.9089 1.9617 4.1381 4.4088 4.9158 6.8381 6.9204 7.2071 7.4526 8.3247 8.6198 8.7811 9.1529 9.2324 9.2160 9.2238 3.9910 5.1120 9.5515 5.4082 0.4569 10.8431 12.5857 10.6585 2.7174 4.9570 7.9494 49.3790 53.0290 113.3778 171.4786 11.9857 24.4214 149.6937 89.6074 270.0329 20.5085 33.6906 103.3067 58.9638 244.1136 220.9878 135.9530 91.2406 40.0509 20.6512 119.0503 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -860.075003 1.251E-9 1.72E-5 0.1860566 0.2064877 -859.8685152 -859.8675711 -859.9376262 -9.7686596,-3.6852488,13.4539084,-6.3854129,-9.0648298,4.5508872 C01 [X(B1F3H14O7)] 2.1765609 -0.7877107 -1.4454566 -1.2685278 0.095326 0.0339086 0.1199737 -1.0953732 0.2209393 0.0264968 0.233393 -1.2505336 0.64967 -0.4927395 0.1437738 -0.5185783 1.3257801 -0.219168 0.1545833 -0.2118807 0.4314106 0.358539 0.0256387 -0.0303387 0.0274046 0.4080346 -0.1215222 -0.0325929 -0.1230467 1.6208271 0.87881 -0.1008141 -0.3731838 -0.0735935 0.3934167 0.0240432 -0.3577929 0.0332376 0.6560414 -1.1811934 0.0202762 -0.0232062 0.0103413 -1.0977675 0.0950353 -0.0487642 0.0794065 -0.8348123 0.8017511 0.3496723 -0.0612375 0.3406557 0.7153148 -0.0799231 -0.0841463 -0.1101858 0.3515575 -1.2568328 -0.1527511 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0.000029092 0.000013539 0.000000246 -0.000011455 -0.000020612 0.000037530 0.000022968 0.000015550 0.000014051 -0.000014426 -0.000003822 0.000004734 0.000000693 -0.000011634 -0.000000955 -0.000011677 -0.000038876 0.000011945 0.000003858 -0.000006939 -0.000007996 0.000012022 0.000006911 -0.000008136 0.000020947 0.000014904 0.000001011 0.000000795 -0.000012393 -0.000010966 0.000010874 0.000006211 0.000002670 -0.000014902 -0.000003804 0.000012329 -0.000004860 0.000002486 -0.000005190 0.000000490 -0.000018938 0.000005820 0.000037219 -0.000005043 0.000000378 -0.000008589 0.000000897 0.000000181 0.000006265 -0.000020768 -0.000001118 -0.000071686 0.000015843 -0.000015470 -0.000000658 0.000014573 0.000003142 0.000000705 -0.000000770 -0.000015650 0.000028600 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4931,1.8803,1.3378;1.0003,1.0128,1.5628;.5737,2.0016,.3198;2.295,-.5609,1.2165;2.0763,.0023,-2.0674;1.396,-.7144,-2.0594;-1.9305,1.0167,1.4862;-.4859,1.6263,1.4763;2.4443,.0187,-2.9598;-2.1463,.7018,2.3727;1.5356,-.4014,1.8303;.7953,-.9168,1.4735;.1588,-1.9097,-1.7784;-.5115,-1.8596,-2.4719;-.2996,-1.621,-.9697;.4638,2.0493,-1.2191;1.0909,1.3773,-1.5753;-.41,1.6324,-1.3063;3.6176,-.6738,.1011;3.1567,-.4576,-.7403;3.9084,-1.589,.0038;-2.0817,-.0208,.4907;-1.045,-1.0261,.6105;-3.3207,-.681,.58;-1.945,.5696,-.7947; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4931,1.8803,1.3378;1.0003,1.0128,1.5628;.5737,2.0016,.3198;2.295,-.5609,1.2165;2.0763,.0023,-2.0674;1.396,-.7144,-2.0594;-1.9305,1.0167,1.4862;-.4859,1.6263,1.4763;2.4443,.0187,-2.9598;-2.1463,.7018,2.3727;1.5356,-.4014,1.8303;.7953,-.9168,1.4735;.1588,-1.9098,-1.7784;-.5115,-1.8596,-2.4719;-.2996,-1.621,-.9697;.4638,2.0493,-1.2191;1.0909,1.3773,-1.5753;-.41,1.6324,-1.3063;3.6176,-.6738,.1011;3.1567,-.4576,-.7403;3.9084,-1.589,.0038;-2.0817,-.0208,.4907;-1.045,-1.0261,.6105;-3.3207,-.681,.58;-1.945,.5696,-.7947; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-BF3/ CONF69 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 810.7445294076 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0263869092 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.029777 0.000000 1.028347 1.644592 0.000000 3.036624 2.067045 3.214566 0.000000 4.198657 3.918798 3.457425 3.339035 0.000000 4.369042 4.032374 3.703156 3.400561 0.988118 0.000000 2.577056 2.931765 2.932796 4.518435 5.450792 5.160771 0.000000 1.020829 1.610164 1.612835 3.547496 4.664796 4.639174 1.567927 0.000000 5.073660 4.850462 4.264605 4.218994 0.965456 1.564282 6.316776 5.554269 0.000000 3.070217 3.264019 3.647252 4.759855 6.167168 5.847838 0.965251 2.101219 7.069369 0.000000 2.556462 1.535595 2.996867 0.989369 3.955658 3.904806 3.760725 2.884995 4.893585 3.881684 0.000000 2.816617 1.942491 3.145970 1.562648 3.876039 3.589390 3.341906 2.847561 4.821696 3.475785 0.970036 0.000000 4.918009 4.518080 4.457954 3.918257 2.723248 1.743173 4.856641 4.848986 3.215314 5.418972 4.146529 3.459245 0.000000 5.432275 5.178314 4.886724 4.813300 3.213481 2.262759 5.094472 5.266962 3.535890 5.718732 4.982586 4.261847 0.965775 0.000000 4.267550 3.878177 3.943195 3.554644 3.079660 2.210041 3.955916 4.069772 3.765321 4.469658 3.563087 2.768447 0.973328 1.535711 0.000000 2.562626 3.016778 1.543562 4.012327 2.740447 3.035265 3.757276 2.888989 3.328039 4.639977 4.056280 4.019654 4.009944 4.218965 3.757086 0.000000 3.015970 3.160410 2.061169 3.605634 1.761809 2.168532 4.316349 3.443897 2.365292 5.149948 3.867716 3.826900 3.422673 3.721393 3.360003 0.985719 0.000000 2.805007 3.256433 1.936003 4.300259 3.068881 3.055489 3.238691 2.783702 3.672196 4.173278 4.214245 3.959612 3.618463 3.682793 3.272643 0.971985 1.545921 0.000000 4.220836 3.439682 4.058429 1.733864 2.744982 3.099197 5.963012 4.901068 3.350365 6.346263 2.720147 3.147732 4.125981 5.007579 4.169903 4.370874 3.660784 4.849795 0.000000 4.108416 3.480848 3.720659 2.140670 1.771948 2.214938 5.745437 4.746010 2.379134 6.257526 3.039602 3.269276 3.489093 4.291766 3.653985 3.710172 2.886432 4.172452 0.983437 0.000000 5.047790 4.202022 4.910461 2.265139 3.190367 3.366584 6.563510 5.640610 3.675710 6.893379 3.221307 3.507628 4.163955 5.073193 4.319185 5.157326 4.385287 5.544550 0.965265 1.548831 0.000000 3.310741 3.422919 3.342225 4.469254 4.881942 4.367933 1.445781 2.496172 5.691451 2.016960 3.876114 3.169518 3.706346 3.824170 2.805322 3.699739 4.035849 2.959252 5.749827 5.398794 6.211092 0.000000 3.367768 3.040939 3.445562 3.426265 4.239214 3.630998 2.392550 2.845636 5.100380 2.702584 2.921923 2.035530 2.817218 3.237398 1.845736 3.883546 3.887907 3.338469 4.703557 4.449929 5.022017 1.449109 0.000000 4.656139 4.744082 4.736116 5.652989 6.050048 5.405099 2.374133 3.763435 6.801128 2.550564 5.022503 4.218496 4.379351 4.312210 3.523175 5.001356 5.323887 4.169252 6.954858 6.614371 7.308657 1.406791 2.301979 0.000000 3.494180 3.798508 3.104262 4.827065 4.255847 3.796093 2.324333 2.898799 4.925166 3.176534 4.466292 3.855279 3.397164 3.281630 2.745333 2.858604 3.236977 1.935887 5.769818 5.204325 6.289594 1.421091 2.308881 2.312223 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0234,-2.1582,.8517;.5248,-2.0348,-.0393;.3477,-1.4017,1.4682;1.9855,-1.2858,-1.2954;2.5563,1.1903,.8707;1.955,1.7207,.2932;-2.2832,-1.2221,.1847;-.9356,-1.8928,.6237;3.1346,1.8226,1.3155;-2.6895,-1.7376,-.523;1.0859,-1.6772,-1.4232;.5025,-.9328,-1.6388;.7856,2.4111,-.7997;.3097,3.1289,-.3627;.1172,1.7166,-.9342;.6252,-.1301,2.298;1.373,.3422,1.8629;-.1626,.3766,2.0384;3.5509,-.6492,-.9075;3.3009,.0528,-.2657;3.9284,-.1807,-1.6623;-2.0963,.1614,-.1913;-1.0467,.3053,-1.1801;-3.2615,.7396,-.727;-1.6877,.8864,.9605; 0.8910270 0.4846738 0.4468406 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.70D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.075002961094 -860.075002961 1 8.572793932794e+02 -3.660409086733e+03 1.132326040151e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT71.200S Tue Apr 25 11:05:28 2023 -24.64859 -24.64657 -24.64044 -19.17542 -19.13440 -19.13373 -19.13224 -19.13217 -19.12637 -19.12620 -6.85756 -1.19926 -1.15688 -1.15394 -1.08141 -1.03217 -1.02468 -1.02029 -1.01424 -1.00930 -1.00560 -0.57961 -0.56977 -0.56633 -0.54797 -0.54546 -0.53957 -0.53786 -0.53324 -0.52437 -0.50169 -0.49635 -0.44238 -0.43922 -0.42655 -0.42196 -0.41703 -0.41432 -0.40791 -0.40164 -0.39041 -0.38746 -0.38587 -0.37206 -0.36361 -0.33505 -0.33424 -0.33287 -0.32873 -0.32654 -0.32558 -0.00566 0.01797 0.02810 0.03365 0.05499 0.06624 0.07962 0.09998 0.10268 0.11201 0.11638 0.12802 0.13446 0.14473 0.14555 0.15512 0.15956 0.16261 0.17399 0.17944 0.18164 0.18989 0.19630 0.20116 0.20530 0.21093 0.21806 0.22635 0.23076 0.24025 0.24860 0.25305 0.25528 0.26300 0.26548 0.26765 0.27334 0.27946 0.28270 0.28764 0.29035 0.29841 0.30060 0.30657 0.30967 0.31446 0.32994 0.33547 0.34872 0.37277 0.38289 0.39174 0.39721 0.40683 0.43337 0.44901 0.45465 0.47086 0.48719 0.50177 0.50421 0.51328 0.51871 0.52509 0.52745 0.54562 0.56080 0.56669 0.57430 0.58056 0.58652 0.61325 0.61989 0.63370 0.63902 0.65664 0.66331 0.68398 0.69166 0.77181 0.92896 0.95588 0.96104 0.97021 0.97760 0.97945 0.99299 0.99824 1.01291 1.01624 1.02472 1.03585 1.03737 1.06319 1.06900 1.07856 1.09386 1.09950 1.11321 1.12597 1.14470 1.15603 1.18384 1.20006 1.22259 1.23769 1.24693 1.26468 1.27807 1.29371 1.31643 1.32714 1.33712 1.34587 1.34822 1.35740 1.36827 1.37719 1.38951 1.40460 1.41225 1.41540 1.44027 1.44964 1.45737 1.46900 1.47204 1.49410 1.50315 1.51623 1.54418 1.55759 1.57120 1.59599 1.60894 1.62613 1.63276 1.64072 1.66784 1.67409 1.69637 1.71642 1.72791 1.74129 1.75151 1.78149 1.80925 1.82564 1.85922 1.99480 2.01791 2.02705 2.03140 2.04175 2.05648 2.08153 2.11996 2.19100 2.19684 2.20249 2.27931 2.28628 2.30511 2.32687 2.35521 2.37919 2.40445 2.43957 2.45710 2.49867 2.58726 2.61422 2.62605 2.65351 2.69636 2.71819 2.72521 2.73567 2.74601 2.78691 2.80459 2.84346 2.88579 2.91801 3.07466 3.09093 3.10098 3.11037 3.12007 3.12415 3.12531 3.13473 3.14565 3.16166 3.17227 3.19503 3.21456 3.27618 3.28549 3.30681 3.31953 3.32321 3.33546 3.34334 3.46521 3.50094 3.65736 3.70166 3.70835 3.72005 3.72812 3.78257 3.79732 3.81153 3.82386 3.84307 3.84911 3.86171 3.87194 3.88231 3.89728 3.90244 3.91089 3.92246 3.92721 3.93869 3.94973 3.96739 4.09183 4.21566 4.23038 4.35633 4.64821 4.66156 4.98352 4.99464 5.00406 5.01687 5.04546 5.05709 5.21458 5.29086 5.38124 5.39214 5.41154 5.42780 5.46996 5.55295 5.63601 5.64626 5.66055 5.66817 5.67279 5.70248 5.71975 6.31403 6.32375 6.37170 6.42659 6.43279 6.45371 6.53365 6.61691 6.64835 14.54581 49.87356 49.88239 49.90512 49.92466 49.93175 49.93973 49.97398 66.83718 66.84141 66.86084 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.655914 0.471466 0.463479 0.446687 -0.750931 0.427479 -0.812570 0.499727 0.347407 0.335452 -0.696688 0.306011 -0.666669 0.312212 0.336270 -0.692262 0.416507 0.312200 -0.743233 0.409920 0.321173 1.007344 -0.485778 -0.430210 -0.479080 -0.00000 6.4196 2.6198 -0.1958 6.9363 -74.8472 -63.3505 -75.4477 20.8966 0.9885 6.1727 -3.6321 7.8646 -4.2326 20.8966 0.9885 6.1727 78.9717 48.4999 -20.6336 -6.9487 17.3749 -5.8109 14.4832 8.8302 16.0410 -1.2368 -1812.5588 -706.2943 -646.7012 239.8073 -35.1395 59.2819 35.9988 -29.4284 13.8201 -396.5690 -325.3634 -255.4842 47.6321 61.7608 27.3475 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF69 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.075003 RMSD=1.514e-09 Dipole=2.1765612,-0.7877105,-1.4454566 Quadrupole=-9.7686611,-3.6852461,13.4539072,-6.3854126,-9.0648296,4.5508885 PG=C01 [X(B1F3H14O7)] 0 0.4930598729 1.8803020662 1.3377670877 0 1.0003012397 1.0128210879 1.5627634493 0 0.5736967129 2.0016110687 0.3197892788 0 2.295013669 -0.5608760742 1.2165389768 0 2.0762697617 0.0022525455 -2.0673908195 0 1.3959884791 -0.7143584975 -2.059435619 0 -1.9304613145 1.0167462781 1.4862041419 0 -0.4859039768 1.6262969944 1.4763451588 0 2.4443143939 0.0186838829 -2.9597908581 0 -2.1462891026 0.7017731315 2.3727249491 0 1.5356035995 -0.4013663622 1.830301093 0 0.7952918712 -0.9167591453 1.4735397417 0 0.158766366 -1.9097497972 -1.7784108904 0 -0.5114725479 -1.8595707669 -2.4719407931 0 -0.2995532799 -1.6210006526 -0.9697484016 0 0.4637552718 2.0492681709 -1.2191144577 0 1.0908539645 1.3772902596 -1.575254418 0 -0.409964134 1.6324167888 -1.3063144638 0 3.6176104962 -0.6737564583 0.1010664196 0 3.1566682503 -0.4575957407 -0.7403343321 0 3.908369556 -1.5890313098 0.0037602474 0 -2.0817124974 -0.020774594 0.4907361541 0 -1.0449792834 -1.0261379497 0.6105106235 0 -3.3207352836 -0.6810168495 0.5799777436 0 -1.9449892273 0.5696018465 -0.7946676078 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4931,1.8803,1.3378;1.0003,1.0128,1.5628;.5737,2.0016,.3198;2.295,-.5609,1.2165;2.0763,.0023,-2.0674;1.396,-.7144,-2.0594;-1.9305,1.0167,1.4862;-.4859,1.6263,1.4763;2.4443,.0187,-2.9598;-2.1463,.7018,2.3727;1.5356,-.4014,1.8303;.7953,-.9168,1.4735;.1588,-1.9098,-1.7784;-.5115,-1.8596,-2.4719;-.2996,-1.621,-.9697;.4638,2.0493,-1.2191;1.0909,1.3773,-1.5753;-.41,1.6324,-1.3063;3.6176,-.6738,.1011;3.1567,-.4576,-.7403;3.9084,-1.589,.0038;-2.0817,-.0208,.4907;-1.045,-1.0261,.6105;-3.3207,-.681,.58;-1.945,.5696,-.7947; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-BF3/ CONF69 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 810.7445294076 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0263869092 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.029777 0.000000 1.028347 1.644592 0.000000 3.036624 2.067045 3.214566 0.000000 4.198657 3.918798 3.457425 3.339035 0.000000 4.369042 4.032374 3.703156 3.400561 0.988118 0.000000 2.577056 2.931765 2.932796 4.518435 5.450792 5.160771 0.000000 1.020829 1.610164 1.612835 3.547496 4.664796 4.639174 1.567927 0.000000 5.073660 4.850462 4.264605 4.218994 0.965456 1.564282 6.316776 5.554269 0.000000 3.070217 3.264019 3.647252 4.759855 6.167168 5.847838 0.965251 2.101219 7.069369 0.000000 2.556462 1.535595 2.996867 0.989369 3.955658 3.904806 3.760725 2.884995 4.893585 3.881684 0.000000 2.816617 1.942491 3.145970 1.562648 3.876039 3.589390 3.341906 2.847561 4.821696 3.475785 0.970036 0.000000 4.918009 4.518080 4.457954 3.918257 2.723248 1.743173 4.856641 4.848986 3.215314 5.418972 4.146529 3.459245 0.000000 5.432275 5.178314 4.886724 4.813300 3.213481 2.262759 5.094472 5.266962 3.535890 5.718732 4.982586 4.261847 0.965775 0.000000 4.267550 3.878177 3.943195 3.554644 3.079660 2.210041 3.955916 4.069772 3.765321 4.469658 3.563087 2.768447 0.973328 1.535711 0.000000 2.562626 3.016778 1.543562 4.012327 2.740447 3.035265 3.757276 2.888989 3.328039 4.639977 4.056280 4.019654 4.009944 4.218965 3.757086 0.000000 3.015970 3.160410 2.061169 3.605634 1.761809 2.168532 4.316349 3.443897 2.365292 5.149948 3.867716 3.826900 3.422673 3.721393 3.360003 0.985719 0.000000 2.805007 3.256433 1.936003 4.300259 3.068881 3.055489 3.238691 2.783702 3.672196 4.173278 4.214245 3.959612 3.618463 3.682793 3.272643 0.971985 1.545921 0.000000 4.220836 3.439682 4.058429 1.733864 2.744982 3.099197 5.963012 4.901068 3.350365 6.346263 2.720147 3.147732 4.125981 5.007579 4.169903 4.370874 3.660784 4.849795 0.000000 4.108416 3.480848 3.720659 2.140670 1.771948 2.214938 5.745437 4.746010 2.379134 6.257526 3.039602 3.269276 3.489093 4.291766 3.653985 3.710172 2.886432 4.172452 0.983437 0.000000 5.047790 4.202022 4.910461 2.265139 3.190367 3.366584 6.563510 5.640610 3.675710 6.893379 3.221307 3.507628 4.163955 5.073193 4.319185 5.157326 4.385287 5.544550 0.965265 1.548831 0.000000 3.310741 3.422919 3.342225 4.469254 4.881942 4.367933 1.445781 2.496172 5.691451 2.016960 3.876114 3.169518 3.706346 3.824170 2.805322 3.699739 4.035849 2.959252 5.749827 5.398794 6.211092 0.000000 3.367768 3.040939 3.445562 3.426265 4.239214 3.630998 2.392550 2.845636 5.100380 2.702584 2.921923 2.035530 2.817218 3.237398 1.845736 3.883546 3.887907 3.338469 4.703557 4.449929 5.022017 1.449109 0.000000 4.656139 4.744082 4.736116 5.652989 6.050048 5.405099 2.374133 3.763435 6.801128 2.550564 5.022503 4.218496 4.379351 4.312210 3.523175 5.001356 5.323887 4.169252 6.954858 6.614371 7.308657 1.406791 2.301979 0.000000 3.494180 3.798508 3.104262 4.827065 4.255847 3.796093 2.324333 2.898799 4.925166 3.176534 4.466292 3.855279 3.397164 3.281630 2.745333 2.858604 3.236977 1.935887 5.769818 5.204325 6.289594 1.421091 2.308881 2.312223 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0234,-2.1582,.8517;.5248,-2.0348,-.0393;.3477,-1.4017,1.4682;1.9855,-1.2858,-1.2954;2.5563,1.1903,.8707;1.955,1.7207,.2932;-2.2832,-1.2221,.1847;-.9356,-1.8928,.6237;3.1346,1.8226,1.3155;-2.6895,-1.7376,-.523;1.0859,-1.6772,-1.4232;.5025,-.9328,-1.6388;.7856,2.4111,-.7997;.3097,3.1289,-.3627;.1172,1.7166,-.9342;.6252,-.1301,2.298;1.373,.3422,1.8629;-.1626,.3766,2.0384;3.5509,-.6492,-.9075;3.3009,.0528,-.2657;3.9284,-.1807,-1.6623;-2.0963,.1614,-.1913;-1.0467,.3053,-1.1801;-3.2615,.7396,-.727;-1.6877,.8864,.9605; 0.8910270 0.4846738 0.4468406 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.70D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.075002961094 -860.075002961 1 8.572793932794e+02 -3.660409086733e+03 1.132326040151e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.8508 157.93 0.0488 0.000 49 53 0.16707 50 52 0.66566 -859.786490550 2 Singlet-A 7.8981 156.98 0.0167 0.000 48 52 -0.14197 49 52 0.59224 50 53 0.19444 51 52 -0.24121 3 Singlet-A 7.9498 155.96 0.0576 0.000 49 52 0.22711 51 52 0.61014 51 53 0.17226 51 54 -0.13521 4 Singlet-A 8.0399 154.21 0.0172 0.000 46 52 -0.16006 48 52 0.61369 48 53 0.11914 49 52 0.18402 5 Singlet-A 8.1355 152.40 0.1308 0.000 46 52 0.59968 47 52 0.21996 48 52 0.22203 6 Singlet-A 8.1466 152.19 0.0197 0.000 46 52 -0.24194 47 52 0.64115 7 Singlet-A 8.5699 144.67 0.0065 0.000 49 52 -0.13936 49 53 -0.27514 50 52 0.17047 50 53 0.58041 50 54 0.11690 8 Singlet-A 8.7097 142.35 0.0151 0.000 51 52 -0.24521 51 53 0.57435 51 54 -0.21682 51 56 0.20815 9 Singlet-A 8.7761 141.27 0.0194 0.000 49 52 -0.18287 49 53 0.58569 50 52 -0.11770 50 53 0.27676 10 Singlet-A 8.8704 139.77 0.0463 0.000 45 52 0.64776 45 53 -0.16378 46 53 0.15939 50 54 0.10257 11 Singlet-A 8.8963 139.37 0.0089 0.000 46 52 0.10474 47 53 -0.10068 48 52 -0.14516 48 53 0.60420 49 54 -0.13659 50 54 -0.19423 12 Singlet-A 8.9456 138.60 0.0099 0.000 45 52 -0.15341 46 53 0.35472 47 53 0.38143 48 53 0.25684 49 54 0.15438 50 54 0.22982 13 Singlet-A 8.9477 138.56 0.0048 0.000 45 52 -0.11200 46 53 0.14573 47 53 -0.41780 50 54 0.45677 51 54 0.16547 14 Singlet-A 8.9601 138.37 0.0020 0.000 46 53 0.44989 47 53 -0.27089 49 54 0.19579 50 54 -0.36772 15 Singlet-A 8.9892 137.93 0.0229 0.000 47 53 0.24615 51 53 0.28920 51 54 0.53975 51 55 0.10674 51 56 -0.10329 51 57 0.12917 16 Singlet-A 9.0098 137.61 0.0021 0.000 46 53 -0.24625 46 54 0.11510 48 53 0.12784 48 54 -0.16902 49 54 0.47832 49 55 -0.13569 50 55 0.28987 17 Singlet-A 9.0220 137.42 0.0064 0.000 44 52 -0.14844 46 53 0.12913 49 54 -0.27054 49 55 -0.21394 50 55 0.55359 18 Singlet-A 9.0933 136.35 0.0030 0.000 44 52 0.63693 48 54 0.21684 50 55 0.11563 19 Singlet-A 9.1401 135.65 0.0095 0.000 44 52 -0.20259 47 54 -0.12653 48 54 0.58352 49 54 0.21185 20 Singlet-A 9.1962 134.82 0.0130 0.000 46 54 0.60546 48 55 0.14090 49 54 -0.11604 49 55 0.19923 PT3542.400S Tue Apr 25 11:12:53 2023 -24.64859 -24.64657 -24.64044 -19.17542 -19.13440 -19.13373 -19.13224 -19.13217 -19.12637 -19.12620 -6.85756 -1.19926 -1.15688 -1.15394 -1.08141 -1.03217 -1.02468 -1.02029 -1.01424 -1.00930 -1.00560 -0.57961 -0.56977 -0.56633 -0.54797 -0.54546 -0.53957 -0.53786 -0.53324 -0.52437 -0.50169 -0.49635 -0.44238 -0.43922 -0.42655 -0.42196 -0.41703 -0.41432 -0.40791 -0.40164 -0.39041 -0.38746 -0.38587 -0.37206 -0.36361 -0.33505 -0.33424 -0.33287 -0.32873 -0.32654 -0.32558 -0.00566 0.01797 0.02810 0.03365 0.05499 0.06624 0.07962 0.09998 0.10268 0.11201 0.11638 0.12802 0.13446 0.14473 0.14555 0.15512 0.15956 0.16261 0.17399 0.17944 0.18164 0.18989 0.19630 0.20116 0.20530 0.21093 0.21806 0.22635 0.23076 0.24025 0.24860 0.25305 0.25528 0.26300 0.26548 0.26765 0.27334 0.27946 0.28270 0.28764 0.29035 0.29841 0.30060 0.30657 0.30967 0.31446 0.32994 0.33547 0.34872 0.37277 0.38289 0.39174 0.39721 0.40683 0.43337 0.44901 0.45465 0.47086 0.48719 0.50177 0.50421 0.51328 0.51871 0.52509 0.52745 0.54562 0.56080 0.56669 0.57430 0.58056 0.58652 0.61325 0.61989 0.63370 0.63902 0.65664 0.66331 0.68398 0.69166 0.77181 0.92896 0.95588 0.96104 0.97021 0.97760 0.97945 0.99299 0.99824 1.01291 1.01624 1.02472 1.03585 1.03737 1.06319 1.06900 1.07856 1.09386 1.09950 1.11321 1.12597 1.14470 1.15603 1.18384 1.20006 1.22259 1.23769 1.24693 1.26468 1.27807 1.29371 1.31643 1.32714 1.33712 1.34587 1.34822 1.35740 1.36827 1.37719 1.38951 1.40460 1.41225 1.41540 1.44027 1.44964 1.45737 1.46900 1.47204 1.49410 1.50315 1.51623 1.54418 1.55759 1.57120 1.59599 1.60894 1.62613 1.63276 1.64072 1.66784 1.67409 1.69637 1.71642 1.72791 1.74129 1.75151 1.78149 1.80925 1.82564 1.85922 1.99480 2.01791 2.02705 2.03140 2.04175 2.05648 2.08153 2.11996 2.19100 2.19684 2.20249 2.27931 2.28628 2.30511 2.32687 2.35521 2.37919 2.40445 2.43957 2.45710 2.49867 2.58726 2.61422 2.62605 2.65351 2.69636 2.71819 2.72521 2.73567 2.74601 2.78691 2.80459 2.84346 2.88579 2.91801 3.07466 3.09093 3.10098 3.11037 3.12007 3.12415 3.12531 3.13473 3.14565 3.16166 3.17227 3.19503 3.21456 3.27618 3.28549 3.30681 3.31953 3.32321 3.33546 3.34334 3.46521 3.50094 3.65736 3.70166 3.70835 3.72005 3.72812 3.78257 3.79732 3.81153 3.82386 3.84307 3.84911 3.86171 3.87194 3.88231 3.89728 3.90244 3.91089 3.92246 3.92721 3.93869 3.94973 3.96739 4.09183 4.21566 4.23038 4.35633 4.64821 4.66156 4.98352 4.99464 5.00406 5.01687 5.04546 5.05709 5.21458 5.29086 5.38124 5.39214 5.41154 5.42780 5.46996 5.55295 5.63601 5.64626 5.66055 5.66817 5.67279 5.70248 5.71975 6.31403 6.32375 6.37170 6.42659 6.43279 6.45371 6.53365 6.61691 6.64835 14.54581 49.87356 49.88239 49.90512 49.92466 49.93175 49.93973 49.97398 66.83718 66.84141 66.86084 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.655914 0.471466 0.463479 0.446687 -0.750931 0.427479 -0.812570 0.499727 0.347407 0.335452 -0.696688 0.306011 -0.666669 0.312212 0.336270 -0.692262 0.416507 0.312200 -0.743233 0.409920 0.321173 1.007344 -0.485778 -0.430210 -0.479080 -0.00000 6.4196 2.6198 -0.1958 6.9363 -74.8472 -63.3505 -75.4477 20.8966 0.9885 6.1727 -3.6321 7.8646 -4.2326 20.8966 0.9885 6.1727 78.9717 48.4999 -20.6336 -6.9487 17.3749 -5.8109 14.4832 8.8302 16.0410 -1.2368 -1812.5588 -706.2943 -646.7012 239.8073 -35.1395 59.2819 35.9988 -29.4284 13.8201 -396.5690 -325.3634 -255.4842 47.6321 61.7608 27.3475 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF69 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.075003 RMSD=1.514e-09 PG=C01 [X(B1F3H14O7)] 0 0.4930598729 1.8803020662 1.3377670877 0 1.0003012397 1.0128210879 1.5627634493 0 0.5736967129 2.0016110687 0.3197892788 0 2.295013669 -0.5608760742 1.2165389768 0 2.0762697617 0.0022525455 -2.0673908195 0 1.3959884791 -0.7143584975 -2.059435619 0 -1.9304613145 1.0167462781 1.4862041419 0 -0.4859039768 1.6262969944 1.4763451588 0 2.4443143939 0.0186838829 -2.9597908581 0 -2.1462891026 0.7017731315 2.3727249491 0 1.5356035995 -0.4013663622 1.830301093 0 0.7952918712 -0.9167591453 1.4735397417 0 0.158766366 -1.9097497972 -1.7784108904 0 -0.5114725479 -1.8595707669 -2.4719407931 0 -0.2995532799 -1.6210006526 -0.9697484016 0 0.4637552718 2.0492681709 -1.2191144577 0 1.0908539645 1.3772902596 -1.575254418 0 -0.409964134 1.6324167888 -1.3063144638 0 3.6176104962 -0.6737564583 0.1010664196 0 3.1566682503 -0.4575957407 -0.7403343321 0 3.908369556 -1.5890313098 0.0037602474 0 -2.0817124974 -0.020774594 0.4907361541 0 -1.0449792834 -1.0261379497 0.6105106235 0 -3.3207352836 -0.6810168495 0.5799777436 0 -1.9449892273 0.5696018465 -0.7946676078 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4931,1.8803,1.3378;1.0003,1.0128,1.5628;.5737,2.0016,.3198;2.295,-.5609,1.2165;2.0763,.0023,-2.0674;1.396,-.7144,-2.0594;-1.9305,1.0167,1.4862;-.4859,1.6263,1.4763;2.4443,.0187,-2.9598;-2.1463,.7018,2.3727;1.5356,-.4014,1.8303;.7953,-.9168,1.4735;.1588,-1.9098,-1.7784;-.5115,-1.8596,-2.4719;-.2996,-1.621,-.9697;.4638,2.0493,-1.2191;1.0909,1.3773,-1.5753;-.41,1.6324,-1.3063;3.6176,-.6738,.1011;3.1567,-.4576,-.7403;3.9084,-1.589,.0038;-2.0817,-.0208,.4907;-1.045,-1.0261,.6105;-3.3207,-.681,.58;-1.945,.5696,-.7947; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-BF3/ CONF69 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 810.7445294076 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0263869092 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.029777 0.000000 1.028347 1.644592 0.000000 3.036624 2.067045 3.214566 0.000000 4.198657 3.918798 3.457425 3.339035 0.000000 4.369042 4.032374 3.703156 3.400561 0.988118 0.000000 2.577056 2.931765 2.932796 4.518435 5.450792 5.160771 0.000000 1.020829 1.610164 1.612835 3.547496 4.664796 4.639174 1.567927 0.000000 5.073660 4.850462 4.264605 4.218994 0.965456 1.564282 6.316776 5.554269 0.000000 3.070217 3.264019 3.647252 4.759855 6.167168 5.847838 0.965251 2.101219 7.069369 0.000000 2.556462 1.535595 2.996867 0.989369 3.955658 3.904806 3.760725 2.884995 4.893585 3.881684 0.000000 2.816617 1.942491 3.145970 1.562648 3.876039 3.589390 3.341906 2.847561 4.821696 3.475785 0.970036 0.000000 4.918009 4.518080 4.457954 3.918257 2.723248 1.743173 4.856641 4.848986 3.215314 5.418972 4.146529 3.459245 0.000000 5.432275 5.178314 4.886724 4.813300 3.213481 2.262759 5.094472 5.266962 3.535890 5.718732 4.982586 4.261847 0.965775 0.000000 4.267550 3.878177 3.943195 3.554644 3.079660 2.210041 3.955916 4.069772 3.765321 4.469658 3.563087 2.768447 0.973328 1.535711 0.000000 2.562626 3.016778 1.543562 4.012327 2.740447 3.035265 3.757276 2.888989 3.328039 4.639977 4.056280 4.019654 4.009944 4.218965 3.757086 0.000000 3.015970 3.160410 2.061169 3.605634 1.761809 2.168532 4.316349 3.443897 2.365292 5.149948 3.867716 3.826900 3.422673 3.721393 3.360003 0.985719 0.000000 2.805007 3.256433 1.936003 4.300259 3.068881 3.055489 3.238691 2.783702 3.672196 4.173278 4.214245 3.959612 3.618463 3.682793 3.272643 0.971985 1.545921 0.000000 4.220836 3.439682 4.058429 1.733864 2.744982 3.099197 5.963012 4.901068 3.350365 6.346263 2.720147 3.147732 4.125981 5.007579 4.169903 4.370874 3.660784 4.849795 0.000000 4.108416 3.480848 3.720659 2.140670 1.771948 2.214938 5.745437 4.746010 2.379134 6.257526 3.039602 3.269276 3.489093 4.291766 3.653985 3.710172 2.886432 4.172452 0.983437 0.000000 5.047790 4.202022 4.910461 2.265139 3.190367 3.366584 6.563510 5.640610 3.675710 6.893379 3.221307 3.507628 4.163955 5.073193 4.319185 5.157326 4.385287 5.544550 0.965265 1.548831 0.000000 3.310741 3.422919 3.342225 4.469254 4.881942 4.367933 1.445781 2.496172 5.691451 2.016960 3.876114 3.169518 3.706346 3.824170 2.805322 3.699739 4.035849 2.959252 5.749827 5.398794 6.211092 0.000000 3.367768 3.040939 3.445562 3.426265 4.239214 3.630998 2.392550 2.845636 5.100380 2.702584 2.921923 2.035530 2.817218 3.237398 1.845736 3.883546 3.887907 3.338469 4.703557 4.449929 5.022017 1.449109 0.000000 4.656139 4.744082 4.736116 5.652989 6.050048 5.405099 2.374133 3.763435 6.801128 2.550564 5.022503 4.218496 4.379351 4.312210 3.523175 5.001356 5.323887 4.169252 6.954858 6.614371 7.308657 1.406791 2.301979 0.000000 3.494180 3.798508 3.104262 4.827065 4.255847 3.796093 2.324333 2.898799 4.925166 3.176534 4.466292 3.855279 3.397164 3.281630 2.745333 2.858604 3.236977 1.935887 5.769818 5.204325 6.289594 1.421091 2.308881 2.312223 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0234,-2.1582,.8517;.5248,-2.0348,-.0393;.3477,-1.4017,1.4682;1.9855,-1.2858,-1.2954;2.5563,1.1903,.8707;1.955,1.7207,.2932;-2.2832,-1.2221,.1847;-.9356,-1.8928,.6237;3.1346,1.8226,1.3155;-2.6895,-1.7376,-.523;1.0859,-1.6772,-1.4232;.5025,-.9328,-1.6388;.7856,2.4111,-.7997;.3097,3.1289,-.3627;.1172,1.7166,-.9342;.6252,-.1301,2.298;1.373,.3422,1.8629;-.1626,.3766,2.0384;3.5509,-.6492,-.9075;3.3009,.0528,-.2657;3.9284,-.1807,-1.6623;-2.0963,.1614,-.1913;-1.0467,.3053,-1.1801;-3.2615,.7396,-.727;-1.6877,.8864,.9605; 0.8910270 0.4846738 0.4468406 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 555 RedAO= T EigKep= 4.69D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 621 621 621 621 621 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.080330840080 -860.115133978984 -0.034803138903 -860.115292192496 -0.000158213512 -860.115447356311 -0.000155163815 -860.115455317667 -0.000007961356 -860.115456164787 -0.000000847120 -860.115456183234 -0.000000018447 -860.115456191471 -0.000000008236 -860.115456191469 0.000000000001 -860.115456191 9 8.571645505801e+02 -3.660696957096e+03 1.132688299984e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1417.600S Tue Apr 25 11:15:51 2023 -24.64664 -24.64457 -24.63858 -19.17475 -19.13400 -19.13339 -19.13198 -19.13191 -19.12619 -19.12419 -6.84741 -1.19552 -1.15396 -1.15089 -1.08015 -1.03114 -1.02358 -1.01906 -1.01248 -1.00717 -1.00450 -0.57630 -0.56855 -0.56489 -0.54676 -0.54372 -0.53824 -0.53653 -0.53210 -0.52172 -0.49881 -0.49339 -0.44148 -0.43872 -0.42585 -0.42172 -0.41627 -0.41336 -0.40768 -0.40156 -0.38955 -0.38657 -0.38587 -0.37123 -0.36252 -0.33515 -0.33441 -0.33295 -0.32862 -0.32602 -0.32580 -0.00617 0.01709 0.02748 0.03284 0.05347 0.06437 0.07719 0.09770 0.10070 0.10927 0.11340 0.12534 0.13190 0.14199 0.14329 0.15295 0.15665 0.15947 0.17061 0.17701 0.17780 0.18407 0.19042 0.19358 0.19954 0.20817 0.21319 0.22226 0.22330 0.23540 0.23728 0.24636 0.24916 0.25620 0.25948 0.26378 0.26615 0.27079 0.27393 0.27692 0.28484 0.29125 0.29243 0.29648 0.30271 0.30423 0.31224 0.32741 0.33970 0.35855 0.36538 0.38050 0.38705 0.39382 0.40673 0.41015 0.42591 0.43985 0.44608 0.46020 0.47421 0.48098 0.48690 0.49630 0.49885 0.50371 0.51015 0.51744 0.52090 0.53629 0.54537 0.54913 0.55552 0.57144 0.57755 0.58481 0.58636 0.59754 0.61092 0.62423 0.63130 0.64023 0.64713 0.66088 0.66608 0.66856 0.68721 0.69600 0.70742 0.71913 0.73989 0.74479 0.76209 0.78041 0.79521 0.80918 0.82898 0.83233 0.84339 0.85628 0.86145 0.87266 0.87892 0.88880 0.89842 0.90757 0.91484 0.92975 0.93417 0.93862 0.94598 0.96302 0.97136 0.97924 0.98302 0.98501 0.99597 1.00045 1.00171 1.01963 1.02928 1.03631 1.05546 1.06289 1.07121 1.07364 1.07576 1.08546 1.09221 1.10471 1.11528 1.12225 1.13092 1.13618 1.13870 1.15446 1.16128 1.17411 1.18035 1.18833 1.20615 1.21945 1.22624 1.24374 1.25526 1.26646 1.27728 1.28460 1.28681 1.29959 1.30540 1.31307 1.32422 1.33332 1.34246 1.34558 1.36253 1.36334 1.37298 1.38225 1.38345 1.39855 1.41087 1.41635 1.43200 1.43945 1.44343 1.46319 1.46488 1.47738 1.48598 1.50898 1.52790 1.53011 1.54485 1.55856 1.56676 1.57342 1.58147 1.59522 1.59889 1.61699 1.63573 1.63851 1.65095 1.66646 1.67707 1.68543 1.70866 1.71884 1.73912 1.76183 1.76850 1.77845 1.79994 1.81945 1.82697 1.84182 1.84890 1.86473 1.89666 1.91235 1.96594 1.98471 1.99670 2.01641 2.03919 2.06684 2.08548 2.10346 2.17709 2.20970 2.21951 2.23915 2.26269 2.27732 2.28336 2.29929 2.31332 2.35648 2.35948 2.37867 2.52574 2.56124 2.58834 2.66896 2.68256 2.72399 2.74283 2.75334 2.75694 2.77548 2.79499 2.79530 2.81095 2.84013 2.87423 2.89952 2.90627 2.95453 2.97973 2.99770 3.01092 3.04854 3.09299 3.13524 3.15754 3.17615 3.19771 3.19901 3.24103 3.25869 3.27693 3.30259 3.31676 3.31791 3.33744 3.35179 3.36613 3.37981 3.39124 3.41482 3.43023 3.43662 3.44630 3.46338 3.46781 3.47778 3.49666 3.50461 3.51205 3.53556 3.54301 3.56338 3.56581 3.59237 3.61499 3.61989 3.63120 3.76360 3.78836 3.79909 3.84100 3.87204 3.88070 3.89473 3.94673 4.02540 4.02701 4.03886 4.06075 4.08400 4.10518 4.11630 4.16080 4.17520 4.17894 4.19586 4.21403 4.23130 4.24123 4.27848 4.30242 4.32857 4.33574 4.36525 4.37132 4.38450 4.40532 4.62990 4.63848 4.64114 4.64560 4.65402 4.66091 4.67238 4.67611 4.68999 4.69141 4.72424 4.72615 4.76540 4.78602 4.79591 4.80452 4.84504 4.84876 4.86112 4.86853 4.88635 4.89091 4.90293 4.91704 4.92947 4.96146 4.99643 5.01120 5.02175 5.04279 5.04759 5.05416 5.05855 5.07792 5.08103 5.12521 5.14727 5.15064 5.16845 5.17808 5.19546 5.22822 5.24177 5.26997 5.28769 5.29025 5.29878 5.30265 5.32031 5.32577 5.34421 5.35944 5.36994 5.39358 5.40117 5.40661 5.41649 5.43231 5.43416 5.43593 5.44458 5.45370 5.46204 5.48112 5.51156 5.56308 5.56994 5.57423 5.58499 5.58843 5.59105 5.60298 5.61188 5.61599 5.62070 5.67535 5.70575 5.71938 5.72188 5.75203 5.78055 5.79929 5.83463 5.84003 5.87188 5.88402 5.95795 5.96195 5.96793 6.10526 6.41151 6.46744 6.49277 6.50396 6.54669 6.62416 6.64926 6.65465 6.65606 6.67160 6.69367 6.71051 6.72467 6.73554 6.74524 6.78313 6.80314 6.86485 6.86642 6.91982 6.93319 6.93952 6.95839 6.98315 6.98825 7.00600 7.01214 7.01940 7.07336 7.07751 7.09118 7.10282 7.12799 7.14229 7.15724 7.21678 7.32544 7.36664 7.39150 7.43413 7.44513 7.64725 8.03476 8.07308 14.37960 14.38468 14.38592 14.38921 14.39367 14.39784 14.39851 14.41246 14.41550 14.42485 14.43130 14.43820 14.44771 14.45997 14.46546 14.47457 14.47776 14.48542 14.48899 14.49433 14.53201 14.66450 14.66716 14.67154 14.67696 14.69289 14.69841 14.86715 14.90144 14.97423 15.04569 15.05401 15.06396 15.06609 15.07936 16.00596 19.34343 19.34632 19.36007 19.37284 19.38889 19.39371 19.40260 19.44619 19.45195 19.48442 19.53443 19.55218 19.57166 19.64308 19.65161 50.01327 50.01851 50.03495 50.04544 50.05635 50.07847 50.16041 66.98606 67.06687 67.07993 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.831952 0.583128 0.570208 0.507893 -0.782329 0.499938 -0.960396 0.609434 0.301630 0.291765 -0.817141 0.329998 -0.713247 0.291331 0.381073 -0.816847 0.468260 0.345846 -0.799202 0.480094 0.294905 1.316271 -0.487184 -0.544780 -0.518698 -0.00000 6.5139 2.3020 -0.1138 6.9097 -74.2507 -62.5429 -74.5059 20.2227 0.9800 5.9651 -3.8176 7.8903 -4.0727 20.2227 0.9800 5.9651 79.3615 46.0643 -19.2480 -5.7302 15.9283 -5.2920 14.7624 7.9182 15.3688 -1.2151 -1804.0967 -698.8904 -639.0154 231.3654 -34.5628 57.0136 34.9847 -27.9519 12.5914 -393.3251 -323.7381 -252.4179 47.9111 59.2336 26.6867 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF69water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1154562 RMSD=7.860e-09 Dipole=2.2424419,-0.6997086,-1.3681889 Quadrupole=-9.6515153,-3.4987531,13.1502684,-6.1206104,-8.6828617,4.4783686 PG=C01 [X(B1F3H14O7)] 0 0.4930598729 1.8803020662 1.3377670877 0 1.0003012397 1.0128210879 1.5627634493 0 0.5736967129 2.0016110687 0.3197892788 0 2.295013669 -0.5608760742 1.2165389768 0 2.0762697617 0.0022525455 -2.0673908195 0 1.3959884791 -0.7143584975 -2.059435619 0 -1.9304613145 1.0167462781 1.4862041419 0 -0.4859039768 1.6262969944 1.4763451588 0 2.4443143939 0.0186838829 -2.9597908581 0 -2.1462891026 0.7017731315 2.3727249491 0 1.5356035995 -0.4013663622 1.830301093 0 0.7952918712 -0.9167591453 1.4735397417 0 0.158766366 -1.9097497972 -1.7784108904 0 -0.5114725479 -1.8595707669 -2.4719407931 0 -0.2995532799 -1.6210006526 -0.9697484016 0 0.4637552718 2.0492681709 -1.2191144577 0 1.0908539645 1.3772902596 -1.575254418 0 -0.409964134 1.6324167888 -1.3063144638 0 3.6176104962 -0.6737564583 0.1010664196 0 3.1566682503 -0.4575957407 -0.7403343321 0 3.908369556 -1.5890313098 0.0037602474 0 -2.0817124974 -0.020774594 0.4907361541 0 -1.0449792834 -1.0261379497 0.6105106235 0 -3.3207352836 -0.6810168495 0.5799777436 0 -1.9449892273 0.5696018465 -0.7946676078