Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-BF3/ CONF76 gas 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 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:1.306,1.6735,-.8488;1.4875,1.8238,.1657;1.9808,.9777,-1.2289;.7693,2.2709,1.9826;-.7888,2.5617,2.4703;-1.1811,3.381,2.1646;-.9219,.4651,-.9765;.3773,1.2554,-.9263;-1.3362,1.851,2.0985;-1.6622,.8401,-1.4597;1.6436,1.9875,1.6067;1.8167,1.1272,1.9996;.3073,-3.3537,-.1039;.3413,-2.6276,.5287;-.6355,-3.5135,-.2014;2.7844,-.1231,-1.7419;3.2845,.0604,-2.5401;2.1324,-.8547,-1.9643;.8986,-1.8091,-2.2788;.1182,-1.2477,-2.2137;.7683,-2.4745,-1.5681;-1.3631,-.2437,.245;-2.0998,-1.3702,-.0813;-.1979,-.5921,.9463;-2.1523,.6094,1.0495; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071830/Gau-15104.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071830/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF76/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-BF3/ CONF76 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 1 1 1 2 3 4 4 5 5 7 7 7 11 13 13 13 16 16 18 19 19 22 22 22 2 3 8 11 16 5 11 6 9 8 10 22 12 14 15 21 17 18 19 20 21 23 24 25 1.0415 1.0411 1.0215 1.4587 1.4562 1.6584 0.993 0.9585 0.9711 1.5215 0.9603 1.4796 0.9616 0.9637 0.9612 1.769 0.9596 1.005 1.5912 0.9636 0.9823 1.385 1.4038 1.4134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 4 4 6 8 8 10 2 2 4 14 14 15 3 3 17 18 18 20 7 7 7 23 23 24 1 1 1 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 6 9 9 10 22 22 4 12 12 15 21 21 17 18 18 20 21 21 23 24 25 24 25 25 109.8203 106.9374 106.7447 116.1477 106.7802 105.8289 118.1602 118.4396 111.8827 108.1694 108.8157 105.0148 103.0895 99.1889 104.7306 115.859 105.6771 107.0535 105.3751 111.4781 103.7972 110.7152 106.4878 110.3158 110.9362 109.1498 109.2042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 5 1 16 13 1 1 5 1 16 13 2 3 4 8 18 21 2 3 4 8 18 21 11 16 11 7 19 19 11 16 11 7 19 19 13 14 7 4 5 2 13 14 7 4 5 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 177.3426 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.2751 171.8375 179.3299 171.579 168.9768 183.5045 176.6003 182.859 187.853 173.7474 189.0932 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 8 10 10 10 14 14 15 15 3 3 17 17 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 13 13 13 13 16 16 16 16 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 22 22 22 22 22 22 19 19 19 19 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 2 12 2 12 23 24 25 23 24 25 18 20 18 20 20 21 20 21 121.3079 -20.7897 -123.2684 94.634 -152.9368 -40.3147 -38.3655 74.2566 -129.6358 112.9851 116.6846 -0.6945 -64.0553 -177.727 52.0457 -61.626 -150.5215 -29.835 88.5489 66.7374 -172.5762 -54.1922 46.6876 -62.1007 151.4053 42.617 12.7774 -97.6146 -109.028 140.58 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 808.7140969460 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= 1.55D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 67 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00185 0.00247 0.00407 0.00458 0.00773 0.00945 0.01033 0.01232 0.01774 0.02015 0.02279 0.02454 0.02662 0.02911 0.03290 0.03432 0.03584 0.03707 0.03765 0.04459 0.04802 0.05205 0.05366 0.05555 0.06031 0.07111 0.07233 0.07988 0.08179 0.09194 0.10146 0.10358 0.11480 0.11872 0.11918 0.12927 0.13456 0.14022 0.15086 0.16290 0.17245 0.17732 0.23184 0.25226 0.28815 0.29033 0.34316 0.36993 0.38227 0.40286 0.41130 0.42169 0.44304 0.47057 0.47945 0.50138 0.52427 0.53556 0.54899 0.55184 0.55361 0.55497 0.55821 0.56581 0.59547 1.88610 5.21114 40.17056 -3.06509489e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 1.97660 1.94434 1.92036 2.77732 2.85085 3.29932 1.86284 1.81644 1.84003 2.97016 1.81995 2.79838 1.83122 1.83165 1.82148 3.44742 1.81668 1.89309 3.09138 1.83480 1.85425 2.62166 2.70799 2.67873 1.92893 1.84014 1.85810 2.23629 1.81696 1.86770 2.04445 2.01788 1.93011 1.90624 1.78961 1.81361 1.80695 1.71331 1.91746 2.14958 1.83923 1.89041 1.83741 1.99913 1.80528 1.94585 1.85052 1.92095 1.91541 1.92743 1.90177 3.01530 2.97154 2.81534 3.09062 2.90359 2.87066 3.24099 3.05942 3.22489 3.30861 3.04980 3.35171 2.18047 -0.16704 -2.09716 1.83851 -3.05975 -1.17279 -1.09865 0.78830 -2.31460 1.82445 2.03026 -0.11387 -3.00616 1.45704 1.15428 -0.66569 -2.72865 -0.64480 1.40946 1.17926 -3.02008 -0.96581 1.02693 -0.85159 2.86042 0.98189 0.19002 -1.73285 -2.09298 2.26733 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00002 -0.00002 0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00003 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00000 0.00000 -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 0.00001 0.00001 0.00001 0.00001 -0.00006 -0.00004 -0.00000 -0.00004 0.00001 -0.00001 -0.00001 0.00033 -0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00028 0.00000 -0.00001 0.00011 0.00000 -0.00002 -0.00003 -0.00003 0.00006 -0.00002 0.00006 -0.00004 0.00011 -0.00005 0.00008 0.00005 -0.00025 0.00001 -0.00004 -0.00006 0.00007 0.00005 -0.00010 0.00038 0.00004 0.00008 -0.00000 -0.00008 -0.00001 0.00000 0.00004 0.00000 0.00000 0.00002 -0.00003 -0.00003 0.00009 0.00002 -0.00004 0.00003 -0.00000 -0.00007 -0.00011 0.00004 -0.00018 0.00012 -0.00006 0.00003 -0.00000 0.00018 -0.00004 0.00014 -0.00001 0.00006 -0.00000 0.00007 0.00013 0.00001 0.00008 -0.00004 0.00025 0.00029 0.00004 0.00008 -0.00040 -0.00035 -0.00039 -0.00023 -0.00019 -0.00022 -0.00005 0.00007 0.00001 0.00013 -0.00007 -0.00003 -0.00015 -0.00011 -0.00000 0.00001 0.00001 0.00002 -0.00011 -0.00020 0.00001 0.00001 0.00000 -0.00007 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00003 -0.00025 0.00010 -0.00002 0.00010 -0.00007 -0.00003 -0.00008 -0.00005 -0.00001 -0.00001 -0.00006 0.00009 -0.00010 -0.00000 -0.00000 -0.00002 -0.00012 0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00002 0.00003 -0.00006 -0.00001 0.00006 -0.00001 -0.00006 0.00001 0.00001 -0.00018 -0.00012 0.00005 0.00007 -0.00000 0.00003 0.00002 0.00005 0.00004 -0.00001 0.00003 -0.00002 0.00007 0.00015 0.00007 0.00015 -0.00005 0.00000 -0.00001 0.00005 0.00008 0.00007 0.00009 0.00003 0.00002 0.00004 -0.00000 0.00007 -0.00004 0.00004 -0.00018 -0.00012 -0.00005 -0.00000 0.00001 0.00002 -0.00005 -0.00002 -0.00011 -0.00024 0.00002 -0.00000 -0.00001 0.00026 -0.00000 -0.00003 -0.00000 -0.00000 -0.00001 0.00030 0.00000 -0.00002 0.00012 0.00000 -0.00002 -0.00001 -0.00004 0.00006 -0.00003 0.00008 -0.00006 -0.00014 0.00005 0.00006 0.00015 -0.00032 -0.00002 -0.00012 -0.00010 0.00006 0.00004 -0.00016 0.00047 -0.00006 0.00007 -0.00000 -0.00010 -0.00013 0.00001 0.00003 -0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00011 -0.00004 -0.00005 0.00009 -0.00002 -0.00013 -0.00010 0.00005 -0.00036 0.00000 -0.00002 0.00009 -0.00000 0.00021 -0.00002 0.00020 0.00003 0.00005 0.00003 0.00004 0.00020 0.00016 0.00016 0.00011 0.00020 0.00029 0.00003 0.00013 -0.00032 -0.00028 -0.00030 -0.00020 -0.00016 -0.00018 -0.00005 0.00014 -0.00002 0.00016 -0.00024 -0.00015 -0.00021 -0.00011 1.97661 1.94436 1.92031 2.77730 2.85074 3.29908 1.86286 1.81644 1.84002 2.97043 1.81995 2.79835 1.83122 1.83165 1.82147 3.44771 1.81668 1.89307 3.09151 1.83480 1.85422 2.62164 2.70795 2.67879 1.92890 1.84022 1.85804 2.23614 1.81701 1.86776 2.04461 2.01756 1.93009 1.90611 1.78951 1.81367 1.80699 1.71316 1.91793 2.14952 1.83931 1.89041 1.83731 1.99900 1.80528 1.94588 1.85051 1.92094 1.91542 1.92741 1.90176 3.01542 2.97150 2.81530 3.09071 2.90357 2.87052 3.24089 3.05947 3.22454 3.30862 3.04978 3.35180 2.18047 -0.16683 -2.09718 1.83870 -3.05972 -1.17275 -1.09863 0.78834 -2.31439 1.82461 2.03042 -0.11376 -3.00597 1.45734 1.15432 -0.66557 -2.72897 -0.64508 1.40916 1.17906 -3.02024 -0.96599 1.02688 -0.85145 2.86039 0.98206 0.18977 -1.73300 -2.09319 2.26722 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000010 0.000917 0.000310 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.528407e-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 1 1 1 2 3 4 4 5 5 7 7 7 11 13 13 13 16 16 18 19 19 22 22 22 2 3 8 11 16 5 11 6 9 8 10 22 12 14 15 21 17 18 19 20 21 23 24 25 1.046 1.0289 1.0162 1.4697 1.5086 1.7459 0.9858 0.9612 0.9737 1.5717 0.9631 1.4808 0.969 0.9693 0.9639 1.8243 0.9613 1.0018 1.6359 0.9709 0.9812 1.3873 1.433 1.4175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 4 4 6 8 8 10 2 2 4 14 14 15 3 3 17 18 18 20 7 7 7 23 23 24 1 1 1 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 6 9 9 10 22 22 4 12 12 15 21 21 17 18 18 20 21 21 23 24 25 24 25 25 110.5197 105.432 106.4615 128.1297 104.1043 107.0113 117.1386 115.6162 110.5869 109.2193 102.5371 103.9121 103.5305 98.1656 109.8625 123.1619 105.3803 108.3127 105.2758 114.5416 103.4347 111.4892 106.0268 110.0625 109.7447 110.4339 108.9634 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 1 5 1 16 13 1 1 5 1 16 2 3 4 8 18 21 2 3 4 8 18 11 16 11 7 19 19 11 16 11 7 19 13 14 7 4 5 2 13 14 7 4 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.7642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.2568 161.3073 177.0793 166.3636 164.4766 185.6951 175.2917 184.7728 189.5696 174.7406 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 8 10 10 10 14 14 15 15 3 3 17 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 13 13 13 13 16 16 16 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 22 22 22 22 22 22 19 19 19 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 2 12 2 12 23 24 25 23 24 25 18 20 18 20 20 21 20 124.9319 -9.5709 -120.1585 105.3386 -175.3105 -67.1961 -62.9482 45.1662 -132.6167 104.5334 116.3255 -6.5245 -172.2404 83.4825 66.1356 -38.1414 -156.3403 -36.9446 80.7562 67.5665 -173.0378 -55.337 58.839 -48.7925 163.8898 56.2583 10.8872 -99.2852 -119.9191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0256701269 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:1.306,1.6735,-.8488;1.4875,1.8238,.1657;1.9808,.9777,-1.2289;.7693,2.2709,1.9826;-.7888,2.5617,2.4703;-1.1811,3.381,2.1646;-.9219,.4651,-.9765;.3773,1.2554,-.9263;-1.3363,1.851,2.0985;-1.6622,.8401,-1.4597;1.6436,1.9875,1.6067;1.8167,1.1272,1.9996;.3073,-3.3537,-.1039;.3413,-2.6276,.5287;-.6355,-3.5135,-.2014;2.7844,-.123,-1.7419;3.2845,.0604,-2.5401;2.1324,-.8547,-1.9643;.8986,-1.8091,-2.2788;.1182,-1.2477,-2.2137;.7683,-2.4746,-1.5681;-1.363,-.2437,.245;-2.0998,-1.3702,-.0813;-.1979,-.5921,.9463;-2.1523,.6094,1.0495; 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0.7799781 0.5876316 0.4187687 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= 336 336 336 336 336 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= 1.45D-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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 -3.23348569e-01 1.19244044e+00 -1.02260928e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 0.001390883 0.000951146 -0.000325074 -0.000069765 -0.000249986 -0.001924495 -0.001917582 0.002131946 0.001155680 0.000083875 0.000028723 0.000988387 0.003052857 -0.000137919 0.001374046 -0.002441745 0.003397059 0.000033568 0.002548380 0.000262274 -0.003213381 -0.000634327 -0.000946202 0.000463522 -0.003568093 -0.003481874 -0.002067514 -0.001997475 0.000188760 -0.000184119 0.000881727 0.001498417 0.000596065 0.000941931 -0.002393580 0.001637692 0.002497754 -0.000816736 -0.002540390 -0.000400896 0.004251211 0.003757555 -0.004238774 -0.001075162 0.000352292 0.001048495 -0.000059645 0.000474004 0.002675400 -0.000173321 -0.001976579 0.000224591 -0.000691328 -0.000653729 0.001743925 -0.000406925 -0.001324927 -0.004024721 0.002659164 0.000859803 -0.000023284 -0.002308938 0.000978067 -0.002259667 0.001598595 -0.002332380 -0.002148236 -0.007849303 -0.002613580 0.008359175 -0.002840580 0.002836452 -0.001724429 0.006464204 0.003649036 0.008359175 0.002460559 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.028331071396 -860.028331456553 -0.000000385157 -860.028331455409 0.000000001145 -860.028331461616 -0.000000006208 -860.028331461711 -0.000000000094 -860.028331461714 -0.000000000003 -860.028331462 6 8.574141379201e+02 -3.670942051460e+03 1.138091730200e+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) PT26989S Tue Apr 25 03:45:09 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 -0.700618 0.528783 0.488093 0.431279 -0.613798 0.272558 -0.821328 0.440082 0.320288 0.292066 -0.657159 0.263276 -0.551910 0.278057 0.269934 -0.715926 0.290852 0.450107 -0.687478 0.298218 0.424624 0.870088 -0.378005 -0.406416 -0.385668 -0.00000 -24.66103 -24.65341 -24.64147 -19.19645 -19.15535 -19.15416 -19.15280 -19.15113 -19.13443 -19.12862 -6.86907 -1.20911 -1.16890 -1.16040 -1.10385 -1.05129 -1.04372 -1.03579 -1.03400 -1.02753 -1.01177 -0.60589 -0.59774 -0.59372 -0.57270 -0.56921 -0.56187 -0.54389 -0.53985 -0.53208 -0.51305 -0.50686 -0.46983 -0.44886 -0.44127 -0.43630 -0.42682 -0.42401 -0.40993 -0.40548 -0.40490 -0.39689 -0.38712 -0.37848 -0.37625 -0.35929 -0.34980 -0.34670 -0.34481 -0.32932 -0.32478 -0.02140 0.00462 0.01195 0.01847 0.04334 0.05848 0.07831 0.08614 0.08798 0.09588 0.10509 0.11973 0.12366 0.12853 0.13357 0.13830 0.14390 0.15904 0.16292 0.16772 0.17322 0.17539 0.17936 0.18826 0.19728 0.20109 0.20591 0.21653 0.22089 0.22137 0.23011 0.23931 0.24313 0.24568 0.25108 0.25699 0.26569 0.27017 0.27528 0.28245 0.28929 0.29175 0.29739 0.30913 0.31177 0.32026 0.32863 0.33198 0.34011 0.34889 0.36489 0.37223 0.37962 0.39397 0.40282 0.43231 0.45298 0.45787 0.47285 0.48027 0.48682 0.49807 0.49976 0.50488 0.52034 0.52837 0.53284 0.54996 0.55535 0.57159 0.57666 0.59460 0.59770 0.60532 0.60911 0.61866 0.63097 0.65878 0.67982 0.76791 0.91458 0.93140 0.93960 0.94930 0.95296 0.96245 0.96677 0.97238 0.98392 0.99588 1.00731 1.01040 1.01590 1.02840 1.04437 1.05694 1.07323 1.07482 1.08843 1.10464 1.11354 1.13003 1.18659 1.20045 1.22488 1.23157 1.25184 1.26101 1.27714 1.28099 1.30427 1.31901 1.33131 1.34179 1.34616 1.36080 1.37928 1.38200 1.38650 1.39658 1.40376 1.40794 1.41930 1.43721 1.44384 1.46357 1.47447 1.47780 1.48069 1.50508 1.50999 1.54338 1.55229 1.56169 1.58238 1.60339 1.61270 1.62975 1.64699 1.67465 1.68966 1.70823 1.73423 1.74619 1.75924 1.78101 1.82077 1.83796 1.86577 1.93546 1.99013 2.00689 2.01253 2.03011 2.03520 2.08358 2.10534 2.12171 2.13724 2.20331 2.21962 2.24577 2.26563 2.27133 2.30738 2.32790 2.33612 2.37870 2.39712 2.43044 2.46323 2.49530 2.56904 2.60672 2.62905 2.66096 2.66555 2.67874 2.70367 2.73316 2.75893 2.78054 2.80816 2.85857 3.06562 3.07267 3.08479 3.10300 3.11690 3.12176 3.13558 3.14817 3.15065 3.17703 3.18907 3.19770 3.20260 3.26117 3.27553 3.29251 3.30627 3.32811 3.33183 3.35701 3.48360 3.51803 3.64639 3.66198 3.69450 3.70157 3.75171 3.77929 3.79665 3.80588 3.80900 3.81984 3.83300 3.83898 3.86537 3.87651 3.88090 3.88296 3.89250 3.91166 3.91455 3.92373 3.95563 3.96855 4.08354 4.22532 4.24562 4.35798 4.64988 4.65668 4.93720 4.94646 4.97489 5.00068 5.01828 5.07300 5.13622 5.27765 5.31590 5.36759 5.37486 5.39232 5.43798 5.53735 5.59706 5.60761 5.64152 5.64997 5.68496 5.71267 5.76046 6.32699 6.34248 6.35920 6.40447 6.42597 6.46372 6.56563 6.59555 6.66362 14.54697 49.84270 49.86029 49.87433 49.88986 49.91544 49.92144 49.95020 66.82410 66.84041 66.85599 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 -0.652798 0.501234 0.480613 0.392213 -0.625473 0.292012 -0.811509 0.423408 0.303844 0.297731 -0.624351 0.286784 -0.566094 0.281496 0.265587 -0.708142 0.299741 0.424994 -0.674048 0.308724 0.406813 0.875996 -0.349982 -0.437459 -0.391333 -0.00000 -5.24083121e-01 7.16757687e-01 -6.07604929e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3321 1.8218 -1.5444 2.7347 -62.0031 -68.2096 -66.7143 7.2353 -6.2527 -3.7186 3.6393 -2.5673 -1.0720 7.2353 -6.2527 -3.7186 -79.0058 15.5486 -21.9946 41.6137 3.3408 10.4594 -11.3957 -8.4791 -5.1420 -3.2294 -1332.7467 -1010.1762 -357.2182 123.3576 -92.9856 67.9079 -64.0269 -18.0620 18.4076 -369.2022 -377.3009 -268.1688 -12.8039 -17.6088 24.3592 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0283315 4.445E-9 6.153E-6 -1.8635712,-5.1627105,7.0262817,-0.9671347,-4.7826998,0.6581668 C01 [X(B1F3H14O7)] 0.080477 1.0272068 -0.3097712 0.000000810 0.000005812 0.000006368 -0.000000716 -0.000000613 -0.000002775 0.000010184 -0.000007436 -0.000008514 -0.000002268 0.000005817 0.000001451 0.000006415 -0.000011798 -0.000009403 0.000001808 -0.000001241 0.000002016 0.000003772 0.000008476 -0.000012504 -0.000000384 -0.000010812 0.000004546 -0.000002533 0.000006579 0.000002474 -0.000006018 -0.000006628 0.000004623 -0.000000131 -0.000002605 0.000011524 0.000000157 0.000003402 -0.000007663 -0.000013462 -0.000003929 -0.000005608 0.000001526 0.000003659 -0.000004694 0.000001980 -0.000001990 0.000007862 -0.000011957 0.000001724 0.000007872 -0.000003479 0.000001119 -0.000000924 0.000007246 0.000007997 0.000004496 -0.000012442 -0.000009312 -0.000004249 0.000002461 0.000000980 0.000001067 0.000012416 0.000012659 -0.000002813 0.000002634 0.000007174 0.000003052 0.000004095 -0.000003221 0.000006379 -0.000001804 -0.000004791 -0.000002359 -0.000000309 -0.000001022 -0.000002224 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:1.3418,1.6769,-.9056;1.4744,1.748,.1295;2.0455,1.049,-1.317;.7395,2.2524,1.9436;-.8723,2.8666,2.2143;-1.2691,3.1467,3.0438;-.8472,.325,-1.0905;.4415,1.2228,-1.0324;-1.4534,2.1823,1.8372;-1.5964,.6639,-1.592;1.4785,1.6989,1.5984;1.1934,.7905,1.7792;.3497,-3.2476,.0845;.2714,-2.4488,.6279;-.5563,-3.5717,.028;2.878,-.0715,-1.889;3.4337,.0303,-2.6668;2.235,-.821,-2.0575;.9085,-1.7692,-2.1895;.1548,-1.1786,-2.0288;.8207,-2.4475,-1.4859;-1.2976,-.2332,.205;-2.0598,-1.3787,.0273;-.1058,-.553,.9337;-2.0308,.7422,.9263; Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-BF3/ CONF76 gas 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:1.3418,1.6769,-.9056;1.4744,1.748,.1295;2.0455,1.049,-1.317;.7395,2.2524,1.9436;-.8723,2.8666,2.2143;-1.2692,3.1467,3.0438;-.8472,.325,-1.0905;.4415,1.2228,-1.0324;-1.4534,2.1823,1.8372;-1.5964,.6639,-1.592;1.4785,1.6989,1.5984;1.1934,.7905,1.7792;.3497,-3.2476,.0845;.2714,-2.4488,.6279;-.5563,-3.5717,.028;2.878,-.0715,-1.889;3.4337,.0303,-2.6668;2.235,-.821,-2.0575;.9085,-1.7692,-2.1895;.1548,-1.1786,-2.0288;.8207,-2.4475,-1.4859;-1.2976,-.2332,.205;-2.0598,-1.3787,.0273;-.1058,-.553,.9337;-2.0308,.7422,.9263; Optimization 7H2O-BF3/ CONF76 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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/gas/CONF76/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 1 1 1 2 3 4 4 5 5 7 7 7 11 13 13 13 16 16 18 19 19 22 22 22 2 3 8 11 16 5 11 6 9 8 10 22 12 14 15 21 17 18 19 20 21 23 24 25 1.046 1.0289 1.0162 1.4697 1.5086 1.7459 0.9858 0.9612 0.9737 1.5717 0.9631 1.4808 0.969 0.9693 0.9639 1.8243 0.9613 1.0018 1.6359 0.9709 0.9812 1.3873 1.433 1.4175 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 4 4 6 8 8 10 2 2 4 14 14 15 3 3 17 18 18 20 7 7 7 23 23 24 1 1 1 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 6 9 9 10 22 22 4 12 12 15 21 21 17 18 18 20 21 21 23 24 25 24 25 25 110.5197 105.432 106.4615 128.1297 104.1043 107.0113 117.1386 115.6162 110.5869 109.2193 102.5371 103.9121 103.5305 98.1656 109.8625 123.1619 105.3803 108.3127 105.2758 114.5416 103.4347 111.4892 106.0268 110.0625 109.7447 110.4339 108.9634 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 5 1 16 13 1 1 5 1 16 13 2 3 4 8 18 21 2 3 4 8 18 21 11 16 11 7 19 19 11 16 11 7 19 19 13 14 7 4 5 2 13 14 7 4 5 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 172.7642 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.2568 161.3073 177.0793 166.3636 164.4766 185.6951 175.2917 184.7728 189.5696 174.7406 192.0388 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 8 10 10 10 14 14 15 15 3 3 17 17 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 13 13 13 13 16 16 16 16 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 22 22 22 22 22 22 19 19 19 19 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 2 12 2 12 23 24 25 23 24 25 18 20 18 20 20 21 20 21 124.9319 -9.5709 -120.1585 105.3386 -175.3105 -67.1961 -62.9482 45.1662 -132.6167 104.5334 116.3255 -6.5245 -172.2404 83.4825 66.1356 -38.1414 -156.3403 -36.9446 80.7562 67.5665 -173.0378 -55.337 58.839 -48.7925 163.8898 56.2583 10.8872 -99.2852 -119.9191 129.9085 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00035 0.00146 0.00163 0.00200 0.00370 0.00562 0.00640 0.00716 0.00759 0.00976 0.01285 0.01366 0.01413 0.01484 0.01871 0.01937 0.02080 0.02143 0.02408 0.02528 0.02703 0.02754 0.02780 0.03213 0.03461 0.03511 0.03675 0.04056 0.04180 0.04870 0.05189 0.05706 0.05991 0.06297 0.07165 0.07434 0.08160 0.08872 0.09516 0.10517 0.11128 0.11894 0.13979 0.14722 0.18177 0.19102 0.19591 0.22022 0.27473 0.29206 0.32731 0.35359 0.36111 0.38330 0.39450 0.41135 0.46369 0.47891 0.48474 0.49605 0.50735 0.51288 0.53431 0.53503 0.54254 0.54367 0.69824 1.82572 2.92784 Angle between quadratic step and forces= 77.94 degrees. 1 2 0.00069937 0.00000032 0.00000029 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 1.97660 1.94434 1.92036 2.77732 2.85085 3.29932 1.86284 1.81644 1.84003 2.97016 1.81995 2.79838 1.83122 1.83165 1.82148 3.44742 1.81668 1.89309 3.09138 1.83480 1.85425 2.62166 2.70799 2.67873 1.92893 1.84014 1.85810 2.23629 1.81696 1.86770 2.04445 2.01788 1.93011 1.90624 1.78961 1.81361 1.80695 1.71331 1.91746 2.14958 1.83923 1.89041 1.83741 1.99913 1.80528 1.94585 1.85052 1.92095 1.91541 1.92743 1.90177 3.01530 2.97154 2.81534 3.09062 2.90359 2.87066 3.24099 3.05942 3.22489 3.30861 3.04980 3.35171 2.18047 -0.16704 -2.09716 1.83851 -3.05975 -1.17279 -1.09865 0.78830 -2.31460 1.82445 2.03026 -0.11387 -3.00616 1.45704 1.15428 -0.66569 -2.72865 -0.64480 1.40946 1.17926 -3.02008 -0.96581 1.02693 -0.85159 2.86042 0.98189 0.19002 -1.73285 -2.09298 2.26733 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00002 -0.00002 0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00003 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00000 0.00000 -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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00013 -0.00004 0.00008 -0.00054 -0.00037 0.00002 0.00000 -0.00001 0.00030 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00045 0.00001 -0.00000 0.00004 0.00001 -0.00003 0.00003 -0.00003 -0.00000 -0.00002 0.00011 -0.00007 -0.00033 0.00020 -0.00000 0.00039 -0.00049 -0.00007 -0.00025 -0.00025 0.00002 -0.00011 -0.00020 0.00031 -0.00040 0.00003 -0.00007 -0.00020 -0.00032 -0.00005 0.00005 -0.00001 -0.00002 -0.00003 -0.00005 0.00006 -0.00001 0.00001 -0.00005 0.00018 0.00016 -0.00025 -0.00009 0.00001 -0.00016 0.00000 -0.00005 0.00035 -0.00034 -0.00010 -0.00033 -0.00010 0.00004 -0.00010 0.00002 -0.00012 0.00023 0.00058 0.00013 0.00049 0.00014 0.00044 0.00009 0.00039 -0.00007 -0.00009 -0.00004 -0.00007 -0.00009 -0.00003 -0.00155 -0.00111 -0.00174 -0.00129 -0.00063 -0.00037 -0.00009 0.00016 -0.00002 0.00013 -0.00004 0.00008 -0.00054 -0.00037 0.00002 0.00000 -0.00001 0.00030 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00045 0.00001 -0.00000 0.00004 0.00001 -0.00003 0.00003 -0.00003 -0.00000 -0.00002 0.00011 -0.00007 -0.00033 0.00020 -0.00000 0.00039 -0.00049 -0.00007 -0.00025 -0.00025 0.00002 -0.00011 -0.00020 0.00031 -0.00040 0.00003 -0.00007 -0.00020 -0.00032 -0.00005 0.00005 -0.00001 -0.00002 -0.00003 -0.00005 0.00006 -0.00001 0.00001 -0.00005 0.00018 0.00016 -0.00025 -0.00009 0.00001 -0.00016 0.00000 -0.00005 0.00035 -0.00034 -0.00010 -0.00033 -0.00010 0.00004 -0.00010 0.00002 -0.00012 0.00023 0.00058 0.00013 0.00049 0.00014 0.00044 0.00009 0.00039 -0.00007 -0.00009 -0.00004 -0.00007 -0.00009 -0.00003 -0.00155 -0.00111 -0.00174 -0.00130 -0.00063 -0.00037 -0.00009 0.00016 1.97658 1.94447 1.92032 2.77740 2.85031 3.29895 1.86286 1.81645 1.84002 2.97046 1.81995 2.79838 1.83121 1.83164 1.82148 3.44787 1.81669 1.89308 3.09143 1.83481 1.85421 2.62169 2.70796 2.67872 1.92891 1.84025 1.85804 2.23596 1.81717 1.86770 2.04484 2.01739 1.93003 1.90598 1.78936 1.81363 1.80684 1.71312 1.91777 2.14918 1.83926 1.89034 1.83721 1.99881 1.80522 1.94590 1.85051 1.92093 1.91537 1.92739 1.90183 3.01529 2.97155 2.81529 3.09079 2.90375 2.87041 3.24090 3.05943 3.22473 3.30862 3.04975 3.35206 2.18013 -0.16715 -2.09750 1.83841 -3.05970 -1.17289 -1.09864 0.78817 -2.31437 1.82504 2.03039 -0.11339 -3.00602 1.45749 1.15438 -0.66530 -2.72873 -0.64490 1.40943 1.17919 -3.02017 -0.96585 1.02538 -0.85270 2.85868 0.98060 0.18939 -1.73323 -2.09307 2.26749 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000010 0.002056 0.000699 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.595604e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 815.4342775521 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) -0.0264256735 0.000000 1.045969 0.000000 1.028898 1.705040 0.000000 2.968539 2.021282 3.712901 0.000000 4.006436 3.332327 4.928208 1.745925 0.000000 4.957317 4.239824 5.865445 2.458580 0.961221 0.000000 2.579446 2.983805 2.990541 3.929195 4.169181 5.023152 0.000000 1.016212 1.640858 1.638259 3.163126 3.868978 4.821049 1.571741 0.000000 3.948629 3.417108 4.845174 2.196564 0.973701 1.555531 3.519748 3.570139 0.000000 3.182815 3.683537 3.672499 4.525557 4.456970 5.268973 0.963076 2.186051 3.753123 0.000000 2.507786 1.469694 3.040257 0.985771 2.696119 3.425620 3.811367 2.867499 2.981048 4.550234 0.000000 2.831248 1.928040 3.221733 1.539522 2.960807 3.635203 3.551984 2.942330 2.990991 4.377732 0.969039 0.000000 5.120068 5.120864 4.827111 5.818815 6.588830 7.229444 3.946773 4.608753 5.983913 4.679454 5.294696 4.459920 0.000000 4.529777 4.394218 4.377802 4.904278 5.663764 6.286438 3.449432 4.033177 5.087706 4.255033 4.427464 3.559408 0.969270 0.000000 5.658811 5.695032 5.470812 6.266479 6.806681 7.398586 4.064527 5.010765 6.098065 4.652548 5.863900 5.015729 0.963886 1.518462 0.000000 2.526636 3.058628 1.508605 4.966170 6.287617 7.203310 3.830423 2.888860 6.142088 4.544125 4.153843 4.127543 4.513769 4.333641 5.265030 0.000000 3.191996 3.822128 2.187856 5.783813 7.100065 8.027380 4.571380 3.611958 6.985741 5.182448 4.979800 5.036254 5.274960 5.196270 6.013049 0.961346 0.000000 2.892022 3.458473 2.020175 5.262214 6.442132 7.351430 3.427559 2.905912 6.147530 4.135270 4.504097 4.289751 3.745733 3.703584 4.439251 1.001778 1.591520 0.000000 3.702951 4.250768 3.161749 5.769312 6.637428 7.503018 2.945546 3.241833 6.116176 3.542768 5.167258 4.731230 2.769246 2.967387 3.211234 2.617532 3.137315 1.635890 0.000000 3.290041 3.868410 3.007291 5.281463 5.951665 6.816630 2.036009 2.615731 5.369173 2.579153 4.815418 4.411050 2.963863 2.947012 3.234661 2.942964 3.552406 2.110876 0.970934 0.000000 4.197481 4.543042 3.708697 5.818719 6.693072 7.495340 3.259643 3.717641 6.135939 3.941322 5.209400 4.613573 1.824294 2.183995 2.334955 3.168620 3.789693 2.229882 0.981225 1.532387 0.000000 3.442144 3.408042 3.890617 3.653894 3.718484 4.413982 1.480838 2.583755 2.919476 2.030604 3.658021 3.119545 3.437208 2.747596 3.424329 4.674000 5.540879 4.235905 3.599940 2.827162 3.499878 0.000000 4.666685 4.719876 4.955268 4.969236 4.920937 5.495740 2.371222 3.761350 4.040344 2.647473 4.945632 4.284685 3.049867 2.634436 2.658877 5.455525 6.278683 4.806483 3.725253 3.028531 3.424822 1.387321 0.000000 3.232800 2.904887 3.501487 3.099136 3.731041 4.415084 2.327688 2.705288 3.180248 3.175175 2.832432 2.051359 2.861780 1.957064 3.183688 4.135521 5.082521 3.807649 3.501796 3.039030 3.209710 1.433007 2.306817 0.000000 3.950205 3.732682 4.662934 3.315178 2.741222 3.293243 2.375381 3.190604 1.799229 2.556706 3.698957 3.335534 4.721647 3.946109 4.646563 5.717024 6.578576 5.435352 4.965364 4.147139 4.911608 1.417521 2.303731 2.320149 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:-.2027,2.1535,-.6981;-.8273,2.0744,.1371;.7433,2.4423,-.4149;-2.5362,1.3859,.9685;-3.7086,.4004,.1304;-4.547,.0656,.4605;.1068,-.3115,-1.3919;-.1183,1.2089,-1.0631;-3.1961,-.3683,-.177;-.1005,-.603,-2.2861;-1.6707,1.7307,1.2906;-1.227,.9476,1.6498;2.3924,-1.6556,1.5316;1.4651,-1.3801,1.5933;2.3393,-2.5459,1.1662;2.1851,2.5871,.0048;2.7742,3.2543,-.3586;2.5976,1.6869,-.1467;2.8899,.1239,-.5311;2.1032,-.1714,-1.0176;2.9247,-.4852,.2374;-.4273,-1.2679,-.3955;.2332,-2.4864,-.4557;-.2136,-.6643,.8865;-1.8192,-1.4493,-.593; 0.7799781 0.5876316 0.4187687 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= 1.45D-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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.028331461728 -860.028331462 1 8.574141405964e+02 -3.670942067414e+03 1.138091743477e+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 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= 3.57D+01 1.10D+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= 2.37D+00 2.07D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.27D-02 1.74D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.30D-04 9.78D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 2.56D-07 3.67D-05. 53 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.47D-10 1.16D-06. 3 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.79D-13 4.38D-08. 2 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 1.76D-16 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 433 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.744 1.257 76.600 -0.605 0.316 67.264 92.105 0.829 90.395 -0.354 1.319 84.123 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3803.100S Tue Apr 25 03:53:07 2023 -24.66103 -24.65341 -24.64147 -19.19645 -19.15535 -19.15416 -19.15280 -19.15113 -19.13443 -19.12862 -6.86907 -1.20911 -1.16890 -1.16040 -1.10386 -1.05129 -1.04372 -1.03579 -1.03400 -1.02753 -1.01177 -0.60589 -0.59774 -0.59372 -0.57270 -0.56921 -0.56187 -0.54389 -0.53985 -0.53208 -0.51305 -0.50686 -0.46983 -0.44886 -0.44127 -0.43630 -0.42682 -0.42401 -0.40993 -0.40548 -0.40490 -0.39689 -0.38712 -0.37848 -0.37625 -0.35929 -0.34980 -0.34670 -0.34481 -0.32932 -0.32478 -0.02140 0.00462 0.01195 0.01847 0.04334 0.05848 0.07831 0.08614 0.08798 0.09588 0.10509 0.11973 0.12366 0.12853 0.13357 0.13830 0.14390 0.15904 0.16292 0.16772 0.17322 0.17539 0.17936 0.18826 0.19728 0.20109 0.20591 0.21653 0.22089 0.22137 0.23011 0.23931 0.24313 0.24568 0.25108 0.25699 0.26569 0.27017 0.27528 0.28245 0.28929 0.29175 0.29739 0.30913 0.31177 0.32026 0.32863 0.33198 0.34011 0.34889 0.36489 0.37223 0.37962 0.39397 0.40282 0.43231 0.45298 0.45787 0.47285 0.48027 0.48682 0.49807 0.49976 0.50488 0.52034 0.52837 0.53284 0.54996 0.55535 0.57159 0.57666 0.59460 0.59770 0.60532 0.60911 0.61866 0.63097 0.65878 0.67982 0.76791 0.91458 0.93140 0.93960 0.94930 0.95296 0.96245 0.96677 0.97238 0.98392 0.99588 1.00731 1.01040 1.01590 1.02840 1.04437 1.05694 1.07323 1.07482 1.08843 1.10464 1.11354 1.13003 1.18659 1.20045 1.22488 1.23157 1.25184 1.26101 1.27714 1.28099 1.30427 1.31901 1.33131 1.34179 1.34616 1.36080 1.37928 1.38200 1.38650 1.39658 1.40376 1.40794 1.41930 1.43721 1.44384 1.46357 1.47447 1.47780 1.48069 1.50508 1.50999 1.54338 1.55229 1.56169 1.58238 1.60339 1.61270 1.62975 1.64699 1.67465 1.68966 1.70823 1.73423 1.74619 1.75924 1.78101 1.82077 1.83796 1.86577 1.93546 1.99013 2.00689 2.01253 2.03011 2.03520 2.08358 2.10534 2.12171 2.13724 2.20331 2.21962 2.24577 2.26563 2.27133 2.30738 2.32790 2.33612 2.37870 2.39712 2.43044 2.46323 2.49530 2.56904 2.60672 2.62905 2.66096 2.66555 2.67874 2.70367 2.73316 2.75893 2.78054 2.80816 2.85857 3.06562 3.07267 3.08479 3.10300 3.11690 3.12176 3.13558 3.14817 3.15065 3.17703 3.18907 3.19770 3.20260 3.26117 3.27553 3.29251 3.30627 3.32811 3.33183 3.35701 3.48360 3.51803 3.64639 3.66198 3.69450 3.70157 3.75171 3.77929 3.79665 3.80588 3.80900 3.81984 3.83300 3.83898 3.86537 3.87651 3.88090 3.88296 3.89250 3.91166 3.91455 3.92373 3.95563 3.96855 4.08354 4.22532 4.24562 4.35798 4.64988 4.65667 4.93720 4.94646 4.97489 5.00068 5.01828 5.07300 5.13622 5.27765 5.31590 5.36759 5.37486 5.39232 5.43798 5.53735 5.59706 5.60761 5.64152 5.64997 5.68496 5.71267 5.76046 6.32699 6.34248 6.35920 6.40447 6.42597 6.46372 6.56563 6.59555 6.66362 14.54697 49.84270 49.86029 49.87433 49.88986 49.91544 49.92144 49.95020 66.82410 66.84041 66.85599 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 -0.652798 0.501234 0.480613 0.392213 -0.625473 0.292012 -0.811509 0.423408 0.303844 0.297731 -0.624351 0.286784 -0.566094 0.281496 0.265587 -0.708141 0.299741 0.424994 -0.674049 0.308724 0.406813 0.875995 -0.349982 -0.437459 -0.391333 -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 0.752457 -0.029617 -0.513778 0.054645 -0.019012 0.016594 0.041488 0.875995 -0.349982 -0.437459 -0.391333 0.00000 -5.24083420e-01 7.16757593e-01 -6.07604867e-01 8.17439098e+01 1.25745856e+00 7.65997265e+01 -6.05024390e-01 3.15557614e-01 6.72635696e+01 -3.3820 0.0009 0.0010 0.0014 2.9527 4.4983 27.4270 39.8468 49.7350 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 27.4176 39.8431 49.7236 54.8813 68.4937 78.6589 85.5943 114.9579 121.9164 127.7281 153.6102 174.7145 206.5633 212.9746 218.1391 243.1836 255.6744 301.4039 308.2919 309.8691 359.7294 369.0411 369.4888 384.3335 388.1359 417.5403 463.7070 486.5383 507.3722 515.4193 524.9929 551.4854 600.9876 628.5671 634.8618 641.1616 738.8011 818.0966 854.8877 900.6162 942.2849 973.4527 993.0600 1063.6133 1091.3187 1107.9991 1178.7746 1452.8476 1629.0758 1638.2970 1657.4618 1705.1028 1712.2703 1745.2392 1800.6470 2369.0337 2647.7630 2933.8785 3128.8026 3436.1623 3515.8350 3660.1345 3711.0406 3745.6414 3771.8620 3854.3137 3864.0915 3885.1273 3894.9556 5.0169 5.1126 6.8629 6.1095 7.2010 5.9863 6.5959 4.5309 5.6302 6.0460 5.3393 6.0154 2.3719 2.2088 1.1544 4.5517 6.0993 1.4399 2.1495 3.2413 3.1942 2.3956 1.5779 1.5369 2.6185 1.7758 1.2129 2.6231 4.5069 3.2623 1.6260 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0.000001817 -0.000001243 0.000002005 0.000003779 0.000008496 -0.000012555 -0.000000426 -0.000010852 0.000004552 -0.000002541 0.000006559 0.000002469 -0.000006010 -0.000006632 0.000004624 -0.000000095 -0.000002593 0.000011515 0.000000147 0.000003388 -0.000007666 -0.000013468 -0.000003939 -0.000005617 0.000001521 0.000003663 -0.000004696 0.000001995 -0.000001986 0.000007865 -0.000011966 0.000001726 0.000007850 -0.000003498 0.000001115 -0.000000898 0.000007274 0.000008021 0.000004502 -0.000012423 -0.000009322 -0.000004315 0.000002438 0.000001013 0.000001084 0.000012410 0.000012629 -0.000002762 0.000002622 0.000007205 0.000003066 0.000004062 -0.000003271 0.000006367 -0.000001756 -0.000004803 -0.000002329 -0.000000330 -0.000001004 -0.000002211 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:1.3418,1.6769,-.9056;1.4744,1.748,.1295;2.0455,1.049,-1.317;.7395,2.2524,1.9436;-.8723,2.8666,2.2143;-1.2691,3.1467,3.0438;-.8472,.325,-1.0905;.4415,1.2228,-1.0324;-1.4534,2.1823,1.8372;-1.5964,.6639,-1.592;1.4785,1.6989,1.5984;1.1934,.7905,1.7792;.3497,-3.2476,.0845;.2714,-2.4488,.6279;-.5563,-3.5717,.028;2.878,-.0715,-1.889;3.4337,.0303,-2.6668;2.235,-.821,-2.0575;.9085,-1.7692,-2.1895;.1548,-1.1786,-2.0288;.8207,-2.4475,-1.4859;-1.2976,-.2332,.205;-2.0598,-1.3787,.0273;-.1058,-.553,.9337;-2.0308,.7422,.9263; 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 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:1.3418,1.6769,-.9056;1.4744,1.748,.1295;2.0455,1.049,-1.317;.7395,2.2524,1.9436;-.8723,2.8666,2.2143;-1.2692,3.1467,3.0438;-.8472,.325,-1.0905;.4415,1.2228,-1.0324;-1.4534,2.1823,1.8372;-1.5964,.6639,-1.592;1.4785,1.6989,1.5984;1.1934,.7905,1.7792;.3497,-3.2476,.0845;.2714,-2.4488,.6279;-.5563,-3.5717,.028;2.878,-.0715,-1.889;3.4337,.0303,-2.6668;2.235,-.821,-2.0575;.9085,-1.7692,-2.1895;.1548,-1.1786,-2.0288;.8207,-2.4475,-1.4859;-1.2976,-.2332,.205;-2.0598,-1.3787,.0273;-.1058,-.553,.9337;-2.0308,.7422,.9263; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF7 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-BF3/ CONF76 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 51 815.4342775521 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) -0.0264256735 0.000000 1.045969 0.000000 1.028898 1.705040 0.000000 2.968539 2.021282 3.712901 0.000000 4.006436 3.332327 4.928208 1.745925 0.000000 4.957317 4.239824 5.865445 2.458580 0.961221 0.000000 2.579446 2.983805 2.990541 3.929195 4.169181 5.023152 0.000000 1.016212 1.640858 1.638259 3.163126 3.868978 4.821049 1.571741 0.000000 3.948629 3.417108 4.845174 2.196564 0.973701 1.555531 3.519748 3.570139 0.000000 3.182815 3.683537 3.672499 4.525557 4.456970 5.268973 0.963076 2.186051 3.753123 0.000000 2.507786 1.469694 3.040257 0.985771 2.696119 3.425620 3.811367 2.867499 2.981048 4.550234 0.000000 2.831248 1.928040 3.221733 1.539522 2.960807 3.635203 3.551984 2.942330 2.990991 4.377732 0.969039 0.000000 5.120068 5.120864 4.827111 5.818815 6.588830 7.229444 3.946773 4.608753 5.983913 4.679454 5.294696 4.459920 0.000000 4.529777 4.394218 4.377802 4.904278 5.663764 6.286438 3.449432 4.033177 5.087706 4.255033 4.427464 3.559408 0.969270 0.000000 5.658811 5.695032 5.470812 6.266479 6.806681 7.398586 4.064527 5.010765 6.098065 4.652548 5.863900 5.015729 0.963886 1.518462 0.000000 2.526636 3.058628 1.508605 4.966170 6.287617 7.203310 3.830423 2.888860 6.142088 4.544125 4.153843 4.127543 4.513769 4.333641 5.265030 0.000000 3.191996 3.822128 2.187856 5.783813 7.100065 8.027380 4.571380 3.611958 6.985741 5.182448 4.979800 5.036254 5.274960 5.196270 6.013049 0.961346 0.000000 2.892022 3.458473 2.020175 5.262214 6.442132 7.351430 3.427559 2.905912 6.147530 4.135270 4.504097 4.289751 3.745733 3.703584 4.439251 1.001778 1.591520 0.000000 3.702951 4.250768 3.161749 5.769312 6.637428 7.503018 2.945546 3.241833 6.116176 3.542768 5.167258 4.731230 2.769246 2.967387 3.211234 2.617532 3.137315 1.635890 0.000000 3.290041 3.868410 3.007291 5.281463 5.951665 6.816630 2.036009 2.615731 5.369173 2.579153 4.815418 4.411050 2.963863 2.947012 3.234661 2.942964 3.552406 2.110876 0.970934 0.000000 4.197481 4.543042 3.708697 5.818719 6.693072 7.495340 3.259643 3.717641 6.135939 3.941322 5.209400 4.613573 1.824294 2.183995 2.334955 3.168620 3.789693 2.229882 0.981225 1.532387 0.000000 3.442144 3.408042 3.890617 3.653894 3.718484 4.413982 1.480838 2.583755 2.919476 2.030604 3.658021 3.119545 3.437208 2.747596 3.424329 4.674000 5.540879 4.235905 3.599940 2.827162 3.499878 0.000000 4.666685 4.719876 4.955268 4.969236 4.920937 5.495740 2.371222 3.761350 4.040344 2.647473 4.945632 4.284685 3.049867 2.634436 2.658877 5.455525 6.278683 4.806483 3.725253 3.028531 3.424822 1.387321 0.000000 3.232800 2.904887 3.501487 3.099136 3.731041 4.415084 2.327688 2.705288 3.180248 3.175175 2.832432 2.051359 2.861780 1.957064 3.183688 4.135521 5.082521 3.807649 3.501796 3.039030 3.209710 1.433007 2.306817 0.000000 3.950205 3.732682 4.662934 3.315178 2.741222 3.293243 2.375381 3.190604 1.799229 2.556706 3.698957 3.335534 4.721647 3.946109 4.646563 5.717024 6.578576 5.435352 4.965364 4.147139 4.911608 1.417521 2.303731 2.320149 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:-.2027,2.1535,-.6981;-.8273,2.0744,.1371;.7433,2.4423,-.4149;-2.5362,1.3859,.9685;-3.7086,.4004,.1304;-4.547,.0656,.4605;.1068,-.3115,-1.3919;-.1183,1.2089,-1.0631;-3.1961,-.3683,-.177;-.1005,-.603,-2.2861;-1.6707,1.7307,1.2906;-1.227,.9476,1.6498;2.3924,-1.6556,1.5316;1.4651,-1.3801,1.5933;2.3393,-2.5459,1.1662;2.1851,2.5871,.0048;2.7742,3.2543,-.3586;2.5976,1.6869,-.1467;2.8899,.1239,-.5311;2.1032,-.1714,-1.0176;2.9247,-.4852,.2374;-.4273,-1.2679,-.3955;.2332,-2.4864,-.4557;-.2136,-.6643,.8865;-1.8192,-1.4493,-.593; 0.7799781 0.5876316 0.4187687 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= 1.45D-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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.028331461716 -860.028331462 1 8.574141374142e+02 -3.670942069047e+03 1.138091748292e+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. PT39.200S Tue Apr 25 03:53:12 2023 -24.66103 -24.65341 -24.64147 -19.19645 -19.15535 -19.15416 -19.15280 -19.15113 -19.13443 -19.12862 -6.86907 -1.20911 -1.16890 -1.16040 -1.10385 -1.05129 -1.04372 -1.03579 -1.03400 -1.02753 -1.01177 -0.60589 -0.59774 -0.59372 -0.57270 -0.56921 -0.56187 -0.54389 -0.53985 -0.53208 -0.51305 -0.50686 -0.46983 -0.44886 -0.44127 -0.43630 -0.42682 -0.42401 -0.40993 -0.40548 -0.40490 -0.39689 -0.38712 -0.37848 -0.37625 -0.35929 -0.34980 -0.34670 -0.34481 -0.32932 -0.32478 -0.02140 0.00462 0.01195 0.01847 0.04334 0.05848 0.07831 0.08614 0.08798 0.09588 0.10509 0.11973 0.12366 0.12853 0.13357 0.13830 0.14390 0.15904 0.16292 0.16772 0.17322 0.17539 0.17936 0.18826 0.19728 0.20109 0.20591 0.21653 0.22089 0.22137 0.23011 0.23931 0.24313 0.24568 0.25108 0.25699 0.26569 0.27017 0.27528 0.28245 0.28929 0.29175 0.29739 0.30913 0.31177 0.32026 0.32863 0.33198 0.34011 0.34889 0.36489 0.37223 0.37962 0.39397 0.40282 0.43231 0.45298 0.45787 0.47285 0.48027 0.48682 0.49807 0.49976 0.50488 0.52034 0.52837 0.53284 0.54996 0.55535 0.57159 0.57666 0.59460 0.59770 0.60532 0.60911 0.61866 0.63097 0.65878 0.67982 0.76791 0.91458 0.93140 0.93960 0.94930 0.95296 0.96245 0.96677 0.97238 0.98392 0.99588 1.00731 1.01040 1.01590 1.02840 1.04437 1.05694 1.07323 1.07482 1.08843 1.10464 1.11354 1.13003 1.18659 1.20045 1.22488 1.23157 1.25184 1.26101 1.27714 1.28099 1.30427 1.31901 1.33131 1.34179 1.34616 1.36080 1.37928 1.38200 1.38650 1.39658 1.40376 1.40794 1.41930 1.43721 1.44384 1.46357 1.47447 1.47780 1.48069 1.50508 1.50999 1.54338 1.55229 1.56169 1.58238 1.60339 1.61270 1.62975 1.64699 1.67465 1.68966 1.70823 1.73423 1.74619 1.75924 1.78101 1.82077 1.83796 1.86577 1.93546 1.99013 2.00689 2.01253 2.03011 2.03520 2.08358 2.10534 2.12171 2.13724 2.20331 2.21962 2.24577 2.26563 2.27133 2.30738 2.32790 2.33612 2.37870 2.39712 2.43044 2.46323 2.49530 2.56904 2.60672 2.62905 2.66096 2.66555 2.67874 2.70367 2.73316 2.75893 2.78054 2.80816 2.85857 3.06562 3.07267 3.08479 3.10300 3.11690 3.12176 3.13558 3.14817 3.15065 3.17703 3.18907 3.19770 3.20260 3.26117 3.27553 3.29251 3.30627 3.32811 3.33183 3.35701 3.48360 3.51803 3.64639 3.66198 3.69450 3.70157 3.75171 3.77929 3.79665 3.80588 3.80900 3.81984 3.83300 3.83898 3.86537 3.87651 3.88090 3.88296 3.89250 3.91166 3.91455 3.92373 3.95563 3.96855 4.08354 4.22532 4.24562 4.35798 4.64988 4.65668 4.93720 4.94646 4.97489 5.00068 5.01828 5.07300 5.13622 5.27765 5.31590 5.36759 5.37486 5.39232 5.43798 5.53735 5.59706 5.60761 5.64152 5.64997 5.68496 5.71267 5.76046 6.32699 6.34248 6.35920 6.40447 6.42597 6.46372 6.56563 6.59555 6.66362 14.54697 49.84270 49.86029 49.87433 49.88986 49.91544 49.92144 49.95020 66.82410 66.84041 66.85599 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 -0.652798 0.501234 0.480613 0.392213 -0.625473 0.292012 -0.811509 0.423408 0.303844 0.297731 -0.624351 0.286784 -0.566095 0.281496 0.265587 -0.708142 0.299742 0.424994 -0.674048 0.308724 0.406813 0.875996 -0.349982 -0.437459 -0.391333 -0.00000 -1.3321 1.8218 -1.5444 2.7347 -62.0031 -68.2096 -66.7143 7.2353 -6.2527 -3.7186 3.6393 -2.5673 -1.0720 7.2353 -6.2527 -3.7186 -79.0058 15.5486 -21.9946 41.6137 3.3408 10.4594 -11.3957 -8.4791 -5.1420 -3.2294 -1332.7467 -1010.1761 -357.2182 123.3576 -92.9856 67.9079 -64.0269 -18.0620 18.4076 -369.2022 -377.3009 -268.1688 -12.8039 -17.6088 24.3592 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF76 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0283315 RMSD=2.047e-09 Dipole=0.0804769,1.0272068,-0.3097715 Quadrupole=-1.8635725,-5.1627108,7.0262833,-0.9671335,-4.7827006,0.6581676 PG=C01 [X(B1F3H14O7)] 0 1.3418058731 1.6768788328 -0.9056085876 0 1.4743573697 1.7480238902 0.1294858651 0 2.045498388 1.0490309685 -1.3170156591 0 0.7394852999 2.2524009154 1.9436379873 0 -0.872279527 2.8665645108 2.2143272583 0 -1.2691497847 3.1466563603 3.0437782288 0 -0.8472294154 0.3250388619 -1.0905310357 0 0.4415473692 1.2228370944 -1.032365272 0 -1.4533794088 2.1823032562 1.8372293128 0 -1.5963771618 0.6638525248 -1.5920264299 0 1.478494436 1.6988771109 1.5983523982 0 1.1934443774 0.7905458564 1.7792321162 0 0.3496890937 -3.2476084155 0.0844548144 0 0.2713812698 -2.4488323694 0.6278776794 0 -0.55632401 -3.5716972584 0.0280388049 0 2.8780034123 -0.0715490958 -1.8889639136 0 3.4336556538 0.0303243273 -2.6668192416 0 2.2349523202 -0.8209844418 -2.0574590126 0 0.908481672 -1.7692337725 -2.1895028911 0 0.154790089 -1.1786157385 -2.0287807622 0 0.8206904397 -2.4475039683 -1.485908493 0 -1.297576726 -0.2332458043 0.2049943634 0 -2.0598039702 -1.3787144774 0.0273161987 0 -0.1058316222 -0.5529743346 0.9337101586 0 -2.0308264632 0.7421817733 0.9262794279 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 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:1.3418,1.6769,-.9056;1.4744,1.748,.1295;2.0455,1.049,-1.317;.7395,2.2524,1.9436;-.8723,2.8666,2.2143;-1.2692,3.1467,3.0438;-.8472,.325,-1.0905;.4415,1.2228,-1.0324;-1.4534,2.1823,1.8372;-1.5964,.6639,-1.592;1.4785,1.6989,1.5984;1.1934,.7905,1.7792;.3497,-3.2476,.0845;.2714,-2.4488,.6279;-.5563,-3.5717,.028;2.878,-.0715,-1.889;3.4337,.0303,-2.6668;2.235,-.821,-2.0575;.9085,-1.7692,-2.1895;.1548,-1.1786,-2.0288;.8207,-2.4475,-1.4859;-1.2976,-.2332,.205;-2.0598,-1.3787,.0273;-.1058,-.553,.9337;-2.0308,.7422,.9263; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF7 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-BF3/ CONF76 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 51 815.4342775521 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) -0.0264256735 0.000000 1.045969 0.000000 1.028898 1.705040 0.000000 2.968539 2.021282 3.712901 0.000000 4.006436 3.332327 4.928208 1.745925 0.000000 4.957317 4.239824 5.865445 2.458580 0.961221 0.000000 2.579446 2.983805 2.990541 3.929195 4.169181 5.023152 0.000000 1.016212 1.640858 1.638259 3.163126 3.868978 4.821049 1.571741 0.000000 3.948629 3.417108 4.845174 2.196564 0.973701 1.555531 3.519748 3.570139 0.000000 3.182815 3.683537 3.672499 4.525557 4.456970 5.268973 0.963076 2.186051 3.753123 0.000000 2.507786 1.469694 3.040257 0.985771 2.696119 3.425620 3.811367 2.867499 2.981048 4.550234 0.000000 2.831248 1.928040 3.221733 1.539522 2.960807 3.635203 3.551984 2.942330 2.990991 4.377732 0.969039 0.000000 5.120068 5.120864 4.827111 5.818815 6.588830 7.229444 3.946773 4.608753 5.983913 4.679454 5.294696 4.459920 0.000000 4.529777 4.394218 4.377802 4.904278 5.663764 6.286438 3.449432 4.033177 5.087706 4.255033 4.427464 3.559408 0.969270 0.000000 5.658811 5.695032 5.470812 6.266479 6.806681 7.398586 4.064527 5.010765 6.098065 4.652548 5.863900 5.015729 0.963886 1.518462 0.000000 2.526636 3.058628 1.508605 4.966170 6.287617 7.203310 3.830423 2.888860 6.142088 4.544125 4.153843 4.127543 4.513769 4.333641 5.265030 0.000000 3.191996 3.822128 2.187856 5.783813 7.100065 8.027380 4.571380 3.611958 6.985741 5.182448 4.979800 5.036254 5.274960 5.196270 6.013049 0.961346 0.000000 2.892022 3.458473 2.020175 5.262214 6.442132 7.351430 3.427559 2.905912 6.147530 4.135270 4.504097 4.289751 3.745733 3.703584 4.439251 1.001778 1.591520 0.000000 3.702951 4.250768 3.161749 5.769312 6.637428 7.503018 2.945546 3.241833 6.116176 3.542768 5.167258 4.731230 2.769246 2.967387 3.211234 2.617532 3.137315 1.635890 0.000000 3.290041 3.868410 3.007291 5.281463 5.951665 6.816630 2.036009 2.615731 5.369173 2.579153 4.815418 4.411050 2.963863 2.947012 3.234661 2.942964 3.552406 2.110876 0.970934 0.000000 4.197481 4.543042 3.708697 5.818719 6.693072 7.495340 3.259643 3.717641 6.135939 3.941322 5.209400 4.613573 1.824294 2.183995 2.334955 3.168620 3.789693 2.229882 0.981225 1.532387 0.000000 3.442144 3.408042 3.890617 3.653894 3.718484 4.413982 1.480838 2.583755 2.919476 2.030604 3.658021 3.119545 3.437208 2.747596 3.424329 4.674000 5.540879 4.235905 3.599940 2.827162 3.499878 0.000000 4.666685 4.719876 4.955268 4.969236 4.920937 5.495740 2.371222 3.761350 4.040344 2.647473 4.945632 4.284685 3.049867 2.634436 2.658877 5.455525 6.278683 4.806483 3.725253 3.028531 3.424822 1.387321 0.000000 3.232800 2.904887 3.501487 3.099136 3.731041 4.415084 2.327688 2.705288 3.180248 3.175175 2.832432 2.051359 2.861780 1.957064 3.183688 4.135521 5.082521 3.807649 3.501796 3.039030 3.209710 1.433007 2.306817 0.000000 3.950205 3.732682 4.662934 3.315178 2.741222 3.293243 2.375381 3.190604 1.799229 2.556706 3.698957 3.335534 4.721647 3.946109 4.646563 5.717024 6.578576 5.435352 4.965364 4.147139 4.911608 1.417521 2.303731 2.320149 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:-.2027,2.1535,-.6981;-.8273,2.0744,.1371;.7433,2.4423,-.4149;-2.5362,1.3859,.9685;-3.7086,.4004,.1304;-4.547,.0656,.4605;.1068,-.3115,-1.3919;-.1183,1.2089,-1.0631;-3.1961,-.3683,-.177;-.1005,-.603,-2.2861;-1.6707,1.7307,1.2906;-1.227,.9476,1.6498;2.3924,-1.6556,1.5316;1.4651,-1.3801,1.5933;2.3393,-2.5459,1.1662;2.1851,2.5871,.0048;2.7742,3.2543,-.3586;2.5976,1.6869,-.1467;2.8899,.1239,-.5311;2.1032,-.1714,-1.0176;2.9247,-.4852,.2374;-.4273,-1.2679,-.3955;.2332,-2.4864,-.4557;-.2136,-.6643,.8865;-1.8192,-1.4493,-.593; 0.7799781 0.5876316 0.4187687 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= 1.45D-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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.028331461716 -860.028331462 1 8.574141374142e+02 -3.670942069047e+03 1.138091748292e+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 7.5141 165.00 0.0352 0.000 50 52 0.15917 51 52 0.65699 51 53 0.12472 51 54 0.10406 -859.752195080 2 Singlet-A 7.6003 163.13 0.0392 0.000 50 52 0.65964 50 53 0.13968 51 52 -0.13795 3 Singlet-A 7.8510 157.92 0.0209 0.000 48 52 0.59129 48 54 -0.11381 49 52 0.32413 4 Singlet-A 7.9352 156.25 0.0371 0.000 48 52 -0.30545 48 53 0.11249 49 52 0.52789 49 53 -0.32272 5 Singlet-A 8.1400 152.32 0.0258 0.000 46 53 -0.10846 47 52 0.66070 6 Singlet-A 8.2568 150.16 0.0293 0.000 50 54 -0.12754 50 55 0.10010 51 52 -0.21077 51 53 0.34007 51 54 0.39541 51 55 -0.33919 7 Singlet-A 8.3746 148.05 0.0560 0.000 46 52 0.62222 46 54 0.10719 46 55 0.12978 47 53 -0.18815 47 55 -0.10441 8 Singlet-A 8.4420 146.87 0.0105 0.000 50 52 -0.13278 50 53 0.30046 50 54 0.22558 51 53 0.51952 51 54 -0.16059 51 55 0.17710 9 Singlet-A 8.4871 146.09 0.0119 0.000 50 53 0.40088 50 54 0.26048 51 53 -0.25828 51 54 0.41568 10 Singlet-A 8.5776 144.54 0.0147 0.000 48 52 -0.14480 48 53 -0.15033 49 52 0.27080 49 53 0.48762 50 53 -0.21361 50 54 0.20909 51 55 0.10844 11 Singlet-A 8.5842 144.43 0.0031 0.000 48 53 -0.11711 49 52 0.16014 49 53 0.25740 50 53 0.40280 50 54 -0.36841 51 54 -0.16597 51 55 -0.20783 12 Singlet-A 8.6381 143.53 0.0002 0.000 50 54 -0.35345 50 55 0.36172 51 54 0.15155 51 55 0.45938 13 Singlet-A 8.6972 142.56 0.0109 0.000 46 52 -0.11176 50 54 0.18245 50 55 0.55699 51 54 -0.22838 51 55 -0.22101 14 Singlet-A 8.7479 141.73 0.0279 0.000 45 52 0.67987 15 Singlet-A 8.8254 140.49 0.0062 0.000 48 52 -0.13067 48 53 0.48330 48 54 -0.39009 49 53 0.16539 49 54 -0.18179 16 Singlet-A 8.8748 139.70 0.0022 0.000 44 52 0.60908 46 52 0.12019 47 53 0.19175 48 54 0.18052 17 Singlet-A 8.9104 139.15 0.0040 0.000 44 52 0.30275 46 52 -0.20335 46 55 0.13319 47 53 -0.22805 47 54 -0.10548 47 55 -0.20349 48 53 -0.27657 48 54 -0.27819 49 53 -0.12199 49 54 -0.14979 18 Singlet-A 8.9421 138.65 0.0048 0.000 46 52 0.14641 47 53 0.38914 47 54 0.12113 47 55 0.14271 48 53 -0.30806 48 54 -0.32420 49 54 -0.17542 19 Singlet-A 8.9900 137.91 0.0037 0.000 46 53 0.31785 46 55 0.16665 47 52 0.15681 47 53 0.38300 47 54 -0.33219 47 55 -0.18692 20 Singlet-A 9.1255 135.87 0.0017 0.000 43 52 -0.12039 48 54 -0.28700 49 54 0.61383 PT2973.400S Tue Apr 25 03:59:26 2023 -24.66103 -24.65341 -24.64147 -19.19645 -19.15535 -19.15416 -19.15280 -19.15113 -19.13443 -19.12862 -6.86907 -1.20911 -1.16890 -1.16040 -1.10385 -1.05129 -1.04372 -1.03579 -1.03400 -1.02753 -1.01177 -0.60589 -0.59774 -0.59372 -0.57270 -0.56921 -0.56187 -0.54389 -0.53985 -0.53208 -0.51305 -0.50686 -0.46983 -0.44886 -0.44127 -0.43630 -0.42682 -0.42401 -0.40993 -0.40548 -0.40490 -0.39689 -0.38712 -0.37848 -0.37625 -0.35929 -0.34980 -0.34670 -0.34481 -0.32932 -0.32478 -0.02140 0.00462 0.01195 0.01847 0.04334 0.05848 0.07831 0.08614 0.08798 0.09588 0.10509 0.11973 0.12366 0.12853 0.13357 0.13830 0.14390 0.15904 0.16292 0.16772 0.17322 0.17539 0.17936 0.18826 0.19728 0.20109 0.20591 0.21653 0.22089 0.22137 0.23011 0.23931 0.24313 0.24568 0.25108 0.25699 0.26569 0.27017 0.27528 0.28245 0.28929 0.29175 0.29739 0.30913 0.31177 0.32026 0.32863 0.33198 0.34011 0.34889 0.36489 0.37223 0.37962 0.39397 0.40282 0.43231 0.45298 0.45787 0.47285 0.48027 0.48682 0.49807 0.49976 0.50488 0.52034 0.52837 0.53284 0.54996 0.55535 0.57159 0.57666 0.59460 0.59770 0.60532 0.60911 0.61866 0.63097 0.65878 0.67982 0.76791 0.91458 0.93140 0.93960 0.94930 0.95296 0.96245 0.96677 0.97238 0.98392 0.99588 1.00731 1.01040 1.01590 1.02840 1.04437 1.05694 1.07323 1.07482 1.08843 1.10464 1.11354 1.13003 1.18659 1.20045 1.22488 1.23157 1.25184 1.26101 1.27714 1.28099 1.30427 1.31901 1.33131 1.34179 1.34616 1.36080 1.37928 1.38200 1.38650 1.39658 1.40376 1.40794 1.41930 1.43721 1.44384 1.46357 1.47447 1.47780 1.48069 1.50508 1.50999 1.54338 1.55229 1.56169 1.58238 1.60339 1.61270 1.62975 1.64699 1.67465 1.68966 1.70823 1.73423 1.74619 1.75924 1.78101 1.82077 1.83796 1.86577 1.93546 1.99013 2.00689 2.01253 2.03011 2.03520 2.08358 2.10534 2.12171 2.13724 2.20331 2.21962 2.24577 2.26563 2.27133 2.30738 2.32790 2.33612 2.37870 2.39712 2.43044 2.46323 2.49530 2.56904 2.60672 2.62905 2.66096 2.66555 2.67874 2.70367 2.73316 2.75893 2.78054 2.80816 2.85857 3.06562 3.07267 3.08479 3.10300 3.11690 3.12176 3.13558 3.14817 3.15065 3.17703 3.18907 3.19770 3.20260 3.26117 3.27553 3.29251 3.30627 3.32811 3.33183 3.35701 3.48360 3.51803 3.64639 3.66198 3.69450 3.70157 3.75171 3.77929 3.79665 3.80588 3.80900 3.81984 3.83300 3.83898 3.86537 3.87651 3.88090 3.88296 3.89250 3.91166 3.91455 3.92373 3.95563 3.96855 4.08354 4.22532 4.24562 4.35798 4.64988 4.65668 4.93720 4.94646 4.97489 5.00068 5.01828 5.07300 5.13622 5.27765 5.31590 5.36759 5.37486 5.39232 5.43798 5.53735 5.59706 5.60761 5.64152 5.64997 5.68496 5.71267 5.76046 6.32699 6.34248 6.35920 6.40447 6.42597 6.46372 6.56563 6.59555 6.66362 14.54697 49.84270 49.86029 49.87433 49.88986 49.91544 49.92144 49.95020 66.82410 66.84041 66.85599 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 -0.652798 0.501234 0.480613 0.392213 -0.625473 0.292012 -0.811509 0.423408 0.303844 0.297731 -0.624351 0.286784 -0.566095 0.281496 0.265587 -0.708142 0.299742 0.424994 -0.674048 0.308724 0.406813 0.875996 -0.349982 -0.437459 -0.391333 -0.00000 -1.3321 1.8218 -1.5444 2.7347 -62.0031 -68.2096 -66.7143 7.2353 -6.2527 -3.7186 3.6393 -2.5673 -1.0720 7.2353 -6.2527 -3.7186 -79.0058 15.5486 -21.9946 41.6137 3.3408 10.4594 -11.3957 -8.4791 -5.1420 -3.2294 -1332.7467 -1010.1761 -357.2182 123.3576 -92.9856 67.9079 -64.0269 -18.0620 18.4076 -369.2022 -377.3009 -268.1688 -12.8039 -17.6088 24.3592 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF76 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0283315 RMSD=2.047e-09 PG=C01 [X(B1F3H14O7)] 0 1.3418058731 1.6768788328 -0.9056085876 0 1.4743573697 1.7480238902 0.1294858651 0 2.045498388 1.0490309685 -1.3170156591 0 0.7394852999 2.2524009154 1.9436379873 0 -0.872279527 2.8665645108 2.2143272583 0 -1.2691497847 3.1466563603 3.0437782288 0 -0.8472294154 0.3250388619 -1.0905310357 0 0.4415473692 1.2228370944 -1.032365272 0 -1.4533794088 2.1823032562 1.8372293128 0 -1.5963771618 0.6638525248 -1.5920264299 0 1.478494436 1.6988771109 1.5983523982 0 1.1934443774 0.7905458564 1.7792321162 0 0.3496890937 -3.2476084155 0.0844548144 0 0.2713812698 -2.4488323694 0.6278776794 0 -0.55632401 -3.5716972584 0.0280388049 0 2.8780034123 -0.0715490958 -1.8889639136 0 3.4336556538 0.0303243273 -2.6668192416 0 2.2349523202 -0.8209844418 -2.0574590126 0 0.908481672 -1.7692337725 -2.1895028911 0 0.154790089 -1.1786157385 -2.0287807622 0 0.8206904397 -2.4475039683 -1.485908493 0 -1.297576726 -0.2332458043 0.2049943634 0 -2.0598039702 -1.3787144774 0.0273161987 0 -0.1058316222 -0.5529743346 0.9337101586 0 -2.0308264632 0.7421817733 0.9262794279 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 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:1.3418,1.6769,-.9056;1.4744,1.748,.1295;2.0455,1.049,-1.317;.7395,2.2524,1.9436;-.8723,2.8666,2.2143;-1.2692,3.1467,3.0438;-.8472,.325,-1.0905;.4415,1.2228,-1.0324;-1.4534,2.1823,1.8372;-1.5964,.6639,-1.592;1.4785,1.6989,1.5984;1.1934,.7905,1.7792;.3497,-3.2476,.0845;.2714,-2.4488,.6279;-.5563,-3.5717,.028;2.878,-.0715,-1.889;3.4337,.0303,-2.6668;2.235,-.821,-2.0575;.9085,-1.7692,-2.1895;.1548,-1.1786,-2.0288;.8207,-2.4475,-1.4859;-1.2976,-.2332,.205;-2.0598,-1.3787,.0273;-.1058,-.553,.9337;-2.0308,.7422,.9263; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF7 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-BF3/ CONF76 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 51 815.4342775521 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) -0.0264256735 0.000000 1.045969 0.000000 1.028898 1.705040 0.000000 2.968539 2.021282 3.712901 0.000000 4.006436 3.332327 4.928208 1.745925 0.000000 4.957317 4.239824 5.865445 2.458580 0.961221 0.000000 2.579446 2.983805 2.990541 3.929195 4.169181 5.023152 0.000000 1.016212 1.640858 1.638259 3.163126 3.868978 4.821049 1.571741 0.000000 3.948629 3.417108 4.845174 2.196564 0.973701 1.555531 3.519748 3.570139 0.000000 3.182815 3.683537 3.672499 4.525557 4.456970 5.268973 0.963076 2.186051 3.753123 0.000000 2.507786 1.469694 3.040257 0.985771 2.696119 3.425620 3.811367 2.867499 2.981048 4.550234 0.000000 2.831248 1.928040 3.221733 1.539522 2.960807 3.635203 3.551984 2.942330 2.990991 4.377732 0.969039 0.000000 5.120068 5.120864 4.827111 5.818815 6.588830 7.229444 3.946773 4.608753 5.983913 4.679454 5.294696 4.459920 0.000000 4.529777 4.394218 4.377802 4.904278 5.663764 6.286438 3.449432 4.033177 5.087706 4.255033 4.427464 3.559408 0.969270 0.000000 5.658811 5.695032 5.470812 6.266479 6.806681 7.398586 4.064527 5.010765 6.098065 4.652548 5.863900 5.015729 0.963886 1.518462 0.000000 2.526636 3.058628 1.508605 4.966170 6.287617 7.203310 3.830423 2.888860 6.142088 4.544125 4.153843 4.127543 4.513769 4.333641 5.265030 0.000000 3.191996 3.822128 2.187856 5.783813 7.100065 8.027380 4.571380 3.611958 6.985741 5.182448 4.979800 5.036254 5.274960 5.196270 6.013049 0.961346 0.000000 2.892022 3.458473 2.020175 5.262214 6.442132 7.351430 3.427559 2.905912 6.147530 4.135270 4.504097 4.289751 3.745733 3.703584 4.439251 1.001778 1.591520 0.000000 3.702951 4.250768 3.161749 5.769312 6.637428 7.503018 2.945546 3.241833 6.116176 3.542768 5.167258 4.731230 2.769246 2.967387 3.211234 2.617532 3.137315 1.635890 0.000000 3.290041 3.868410 3.007291 5.281463 5.951665 6.816630 2.036009 2.615731 5.369173 2.579153 4.815418 4.411050 2.963863 2.947012 3.234661 2.942964 3.552406 2.110876 0.970934 0.000000 4.197481 4.543042 3.708697 5.818719 6.693072 7.495340 3.259643 3.717641 6.135939 3.941322 5.209400 4.613573 1.824294 2.183995 2.334955 3.168620 3.789693 2.229882 0.981225 1.532387 0.000000 3.442144 3.408042 3.890617 3.653894 3.718484 4.413982 1.480838 2.583755 2.919476 2.030604 3.658021 3.119545 3.437208 2.747596 3.424329 4.674000 5.540879 4.235905 3.599940 2.827162 3.499878 0.000000 4.666685 4.719876 4.955268 4.969236 4.920937 5.495740 2.371222 3.761350 4.040344 2.647473 4.945632 4.284685 3.049867 2.634436 2.658877 5.455525 6.278683 4.806483 3.725253 3.028531 3.424822 1.387321 0.000000 3.232800 2.904887 3.501487 3.099136 3.731041 4.415084 2.327688 2.705288 3.180248 3.175175 2.832432 2.051359 2.861780 1.957064 3.183688 4.135521 5.082521 3.807649 3.501796 3.039030 3.209710 1.433007 2.306817 0.000000 3.950205 3.732682 4.662934 3.315178 2.741222 3.293243 2.375381 3.190604 1.799229 2.556706 3.698957 3.335534 4.721647 3.946109 4.646563 5.717024 6.578576 5.435352 4.965364 4.147139 4.911608 1.417521 2.303731 2.320149 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:-.2027,2.1535,-.6981;-.8273,2.0744,.1371;.7433,2.4423,-.4149;-2.5362,1.3859,.9685;-3.7086,.4004,.1304;-4.547,.0656,.4605;.1068,-.3115,-1.3919;-.1183,1.2089,-1.0631;-3.1961,-.3683,-.177;-.1005,-.603,-2.2861;-1.6707,1.7307,1.2906;-1.227,.9476,1.6498;2.3924,-1.6556,1.5316;1.4651,-1.3801,1.5933;2.3393,-2.5459,1.1662;2.1851,2.5871,.0048;2.7742,3.2543,-.3586;2.5976,1.6869,-.1467;2.8899,.1239,-.5311;2.1032,-.1714,-1.0176;2.9247,-.4852,.2374;-.4273,-1.2679,-.3955;.2332,-2.4864,-.4557;-.2136,-.6643,.8865;-1.8192,-1.4493,-.593; 0.7799781 0.5876316 0.4187687 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= 4.77D-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= 614 614 614 614 614 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.033847781808 -860.072478021165 -0.038630239357 -860.072669116064 -0.000191094899 -860.072967436789 -0.000298320726 -860.072985293612 -0.000017856823 -860.072986593547 -0.000001299934 -860.072986677582 -0.000000084035 -860.072986692135 -0.000000014554 -860.072986692200 -0.000000000064 -860.072986692331 -0.000000000131 -860.072986692 10 8.572777081726e+02 -3.671185407315e+03 1.138426860571e+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. PT1367.400S Tue Apr 25 04:02:17 2023 -24.65654 -24.64975 -24.63755 -19.19469 -19.15454 -19.15328 -19.14933 -19.14853 -19.13320 -19.12735 -6.85659 -1.20311 -1.16375 -1.15504 -1.10110 -1.04878 -1.04143 -1.03236 -1.03000 -1.02462 -1.00911 -0.60305 -0.59482 -0.58828 -0.56949 -0.56685 -0.55901 -0.54089 -0.53669 -0.52811 -0.50802 -0.50199 -0.46777 -0.44710 -0.43907 -0.43375 -0.42473 -0.42212 -0.40847 -0.40381 -0.40269 -0.39475 -0.38577 -0.37569 -0.37325 -0.35908 -0.34940 -0.34454 -0.34321 -0.32848 -0.32425 -0.02067 0.00481 0.01182 0.01812 0.04281 0.05779 0.07654 0.08468 0.08738 0.09506 0.10413 0.11873 0.12219 0.12633 0.13278 0.13691 0.14153 0.15637 0.16133 0.16515 0.16960 0.17234 0.17698 0.18428 0.19300 0.19860 0.20190 0.20874 0.21808 0.21871 0.22215 0.23268 0.23668 0.23819 0.24615 0.25087 0.26057 0.26516 0.27001 0.27673 0.28385 0.28663 0.28987 0.29748 0.30340 0.30642 0.32004 0.32285 0.33510 0.33641 0.35670 0.36288 0.36786 0.38416 0.38964 0.39852 0.41760 0.42778 0.43283 0.43999 0.46251 0.46517 0.46984 0.47543 0.48648 0.49203 0.49732 0.50635 0.50976 0.51802 0.52927 0.53755 0.54432 0.55235 0.55587 0.55981 0.56966 0.58050 0.59193 0.60884 0.62448 0.63121 0.64470 0.66403 0.67852 0.68081 0.69393 0.69790 0.71350 0.72087 0.73450 0.74508 0.75066 0.76718 0.78589 0.79540 0.80381 0.81808 0.82102 0.83022 0.83845 0.84800 0.85762 0.87782 0.88188 0.88970 0.90546 0.91148 0.92108 0.92553 0.93417 0.94424 0.95525 0.96110 0.97323 0.98067 0.98595 0.99809 1.00878 1.01359 1.01918 1.02411 1.03684 1.04369 1.05322 1.05905 1.06829 1.07042 1.08293 1.09349 1.10629 1.11400 1.12077 1.13164 1.13831 1.14740 1.14959 1.16386 1.16847 1.18079 1.18944 1.19394 1.20788 1.21480 1.22753 1.23144 1.24705 1.25971 1.26511 1.27736 1.29032 1.30289 1.31170 1.31668 1.32292 1.33015 1.35282 1.36025 1.36296 1.36790 1.37938 1.38896 1.40054 1.40879 1.41454 1.42033 1.43349 1.44559 1.46051 1.46829 1.47681 1.49406 1.49744 1.50251 1.51879 1.52389 1.53161 1.54573 1.55567 1.56569 1.58984 1.60442 1.60932 1.61505 1.63840 1.65304 1.66143 1.66525 1.68534 1.70214 1.71594 1.71735 1.73645 1.76024 1.78077 1.79893 1.80136 1.81458 1.83106 1.85349 1.86763 1.89974 1.91211 1.93496 1.95226 1.98014 2.02376 2.03010 2.03947 2.07355 2.09944 2.13014 2.16271 2.18392 2.21413 2.22635 2.24077 2.27180 2.30502 2.32404 2.36558 2.38411 2.52722 2.58064 2.59314 2.65094 2.69401 2.69754 2.71606 2.72959 2.74516 2.76367 2.77967 2.78753 2.80337 2.81748 2.85686 2.88300 2.89394 2.90472 2.95193 2.99127 3.01260 3.04031 3.12766 3.14852 3.16038 3.16576 3.21345 3.21935 3.24531 3.25222 3.25953 3.29606 3.31582 3.32190 3.32659 3.35578 3.35812 3.36445 3.36960 3.38661 3.39290 3.40316 3.42129 3.42975 3.43403 3.44847 3.47222 3.47718 3.49514 3.50311 3.51793 3.53951 3.54660 3.56329 3.56663 3.61933 3.64313 3.73480 3.74189 3.77722 3.78839 3.83854 3.87644 3.90437 3.97141 3.98385 3.99228 4.03416 4.05578 4.07318 4.08387 4.09445 4.13896 4.15179 4.17407 4.18219 4.20452 4.21522 4.22889 4.26697 4.29388 4.30179 4.31837 4.32650 4.33278 4.35286 4.37384 4.57932 4.61078 4.61363 4.62435 4.65845 4.67031 4.67089 4.68543 4.69631 4.70975 4.72583 4.74367 4.75062 4.76514 4.77007 4.77825 4.80534 4.83445 4.84859 4.86392 4.88493 4.89544 4.89843 4.93802 4.94297 4.95529 4.99034 5.01515 5.03597 5.04845 5.06034 5.07158 5.08247 5.08916 5.10474 5.11019 5.11996 5.13432 5.15492 5.15924 5.17516 5.18281 5.20023 5.22242 5.22520 5.25175 5.25555 5.26630 5.27280 5.27745 5.28260 5.31101 5.32351 5.35936 5.36957 5.38905 5.39077 5.40539 5.41285 5.42184 5.44223 5.44337 5.45739 5.46937 5.48142 5.49999 5.52969 5.53714 5.55122 5.55822 5.58141 5.59487 5.60425 5.61179 5.62485 5.63693 5.65483 5.67668 5.73050 5.73468 5.74612 5.76862 5.77841 5.79457 5.81530 5.83743 5.88208 5.89931 5.92882 6.08250 6.43909 6.45955 6.51306 6.53481 6.57001 6.61389 6.64279 6.65168 6.65693 6.66070 6.67270 6.69523 6.71114 6.73678 6.76122 6.77985 6.79273 6.85836 6.88574 6.89721 6.92232 6.94546 6.96131 6.96500 6.96806 7.00257 7.01466 7.02787 7.02878 7.06181 7.07461 7.08759 7.10094 7.15222 7.16079 7.25160 7.35848 7.37063 7.39387 7.43255 7.46313 7.65027 8.04352 8.06690 14.33517 14.34739 14.36479 14.37245 14.37972 14.38721 14.38977 14.40066 14.40688 14.41412 14.41754 14.42236 14.43371 14.43643 14.44450 14.44957 14.46543 14.47540 14.48939 14.49999 14.56496 14.64429 14.64988 14.65699 14.66731 14.66976 14.67254 14.79813 14.87485 14.97370 15.00478 15.04601 15.05876 15.08259 15.09688 16.00813 19.33599 19.35491 19.36514 19.37823 19.39016 19.41106 19.41979 19.42138 19.44985 19.48288 19.50951 19.57234 19.59627 19.62561 19.65337 49.97078 49.98988 50.01201 50.02423 50.03705 50.05321 50.14695 66.99630 67.06202 67.08109 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 -0.856014 0.603097 0.565246 0.402913 -0.642859 0.244484 -0.980846 0.557415 0.382171 0.263215 -0.677959 0.287211 -0.576744 0.309050 0.250860 -0.742921 0.247562 0.498115 -0.709652 0.324257 0.387252 1.112415 -0.411323 -0.391865 -0.445082 -0.00000 -1.2199 2.0574 -1.4326 2.7881 -61.2883 -67.3685 -66.1751 6.6570 -5.8022 -3.4380 3.6557 -2.4245 -1.2311 6.6570 -5.8022 -3.4380 -75.1995 17.3725 -21.1186 39.7914 4.2819 10.7553 -10.5899 -7.8523 -4.6360 -3.3364 -1324.1696 -1002.3094 -355.3692 113.9757 -88.5098 66.2179 -60.3903 -16.2579 18.5526 -367.0931 -373.1194 -265.7702 -13.2112 -16.7145 22.7902 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF76 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0729867 RMSD=2.251e-09 Dipole=0.1913841,1.0308294,-0.3224494 Quadrupole=-1.7829681,-4.6914215,6.4743897,-0.9140696,-4.5158295,0.7705648 PG=C01 [X(B1F3H14O7)] 0 1.3418058731 1.6768788328 -0.9056085876 0 1.4743573697 1.7480238902 0.1294858651 0 2.045498388 1.0490309685 -1.3170156591 0 0.7394852999 2.2524009154 1.9436379873 0 -0.872279527 2.8665645108 2.2143272583 0 -1.2691497847 3.1466563603 3.0437782288 0 -0.8472294154 0.3250388619 -1.0905310357 0 0.4415473692 1.2228370944 -1.032365272 0 -1.4533794088 2.1823032562 1.8372293128 0 -1.5963771618 0.6638525248 -1.5920264299 0 1.478494436 1.6988771109 1.5983523982 0 1.1934443774 0.7905458564 1.7792321162 0 0.3496890937 -3.2476084155 0.0844548144 0 0.2713812698 -2.4488323694 0.6278776794 0 -0.55632401 -3.5716972584 0.0280388049 0 2.8780034123 -0.0715490958 -1.8889639136 0 3.4336556538 0.0303243273 -2.6668192416 0 2.2349523202 -0.8209844418 -2.0574590126 0 0.908481672 -1.7692337725 -2.1895028911 0 0.154790089 -1.1786157385 -2.0287807622 0 0.8206904397 -2.4475039683 -1.485908493 0 -1.297576726 -0.2332458043 0.2049943634 0 -2.0598039702 -1.3787144774 0.0273161987 0 -0.1058316222 -0.5529743346 0.9337101586 0 -2.0308264632 0.7421817733 0.9262794279