Gaussian 16 GINC-BELVIS12 LAMSABHI Optimization 7H2O-BF3/ CONF122 water EM64L-G16RevC.01 26-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 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 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:.9337,1.3999,-1.1391;1.3062,1.7917,-.2685;1.6052,.7063,-1.4747;2.4801,1.7653,1.4404;-.265,2.6021,2.695;-.8659,1.9397,2.3102;-1.211,.1209,-.6449;.0581,.8962,-.9195;-.7069,3.4504,2.5627;-1.2096,-.6008,-1.3073;1.8732,2.3952,1.0303;1.1213,2.4902,1.6659;-1.0352,-1.9841,-2.4691;-1.7843,-2.5908,-2.533;-.8145,-1.7469,-3.3794;2.5513,-.4249,-1.962;3.4332,-.3275,-1.5801;2.1519,-1.2173,-1.5229;1.1581,-2.4284,-.766;.3974,-2.4029,-1.3799;.8343,-1.9529,.0174;-1.3307,-.397,.6963;-2.1871,-1.5185,.755;-.0538,-.7846,1.2298;-1.8478,.6262,1.5488; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5075237/Gau-15046.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5075237/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF12 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-BF3/ CONF122 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 5 5 5 6 7 7 7 10 11 13 13 13 16 16 18 19 19 22 22 22 2 3 8 11 16 11 6 9 12 25 8 10 22 13 12 14 15 20 17 18 19 20 21 23 24 25 1.0247 1.0221 1.0338 1.5403 1.5531 0.966 0.9737 0.9655 1.7301 1.808 1.5123 0.9796 1.4427 1.8148 0.9891 0.9661 0.9663 1.8477 0.9659 0.9901 1.7399 0.9779 0.9719 1.4123 1.4372 1.4287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 2 2 3 6 6 9 8 8 10 2 2 4 10 10 10 14 14 15 3 3 17 18 18 20 7 7 7 23 23 24 6 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 25 3 8 8 9 12 12 10 22 22 4 12 12 14 15 20 15 20 20 17 18 18 20 21 21 23 24 25 24 25 25 22 107.4334 108.2863 107.1888 105.1352 102.4403 110.004 104.698 114.99 111.366 109.4955 107.4434 105.5075 116.518 115.9735 82.5247 105.6026 119.8587 115.7136 111.0212 101.4232 105.8849 98.8007 101.562 103.5422 111.9637 111.6077 109.1323 108.0036 108.9325 107.0488 125.1003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 1 1 5 1 7 5 16 13 1 1 5 1 7 5 16 13 2 3 6 8 10 12 18 20 2 3 6 8 10 12 18 20 11 16 25 7 13 11 19 19 11 16 25 7 13 11 19 19 17 4 1 5 3 7 4 1 17 4 1 5 3 7 4 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 180.0359 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.9868 176.3237 182.247 175.6898 176.0173 176.7475 168.4652 179.2501 175.8215 176.233 180.6225 175.7217 179.3132 168.741 177.9233 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 9 12 8 8 8 22 22 22 8 8 8 10 10 10 10 10 14 14 15 15 3 3 17 17 7 23 24 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 16 16 16 16 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 25 25 13 13 13 13 13 13 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 19 25 25 25 10 22 10 22 4 12 4 12 17 18 17 18 2 4 2 4 22 22 14 15 20 14 15 20 23 24 25 23 24 25 18 21 18 21 18 21 20 21 20 21 6 6 6 -147.9703 -25.8023 -32.3562 89.8118 -24.5922 -138.8636 91.0815 -23.19 -20.4266 91.3362 -135.8317 -24.0688 22.5264 -93.5 -88.2384 155.7352 133.184 18.4401 -175.1638 -48.0753 65.9958 62.1125 -170.799 -56.7279 -155.5959 -34.3849 83.7266 -36.7189 84.4921 -157.3964 -79.2069 23.1686 166.2546 -91.3699 34.432 136.8076 72.0842 -32.7505 -172.9714 82.1939 -82.358 155.1268 38.578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 801.2193964748 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= 1.52D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 78 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00157 0.00246 0.00335 0.00404 0.00451 0.00625 0.00771 0.00815 0.00953 0.01074 0.01207 0.01416 0.01667 0.01917 0.02179 0.02320 0.02644 0.02692 0.02888 0.03236 0.03812 0.03837 0.04413 0.04650 0.05053 0.05279 0.05515 0.05983 0.06260 0.06422 0.06673 0.06965 0.07137 0.07647 0.08164 0.08440 0.08823 0.09291 0.09468 0.10100 0.10200 0.10601 0.10702 0.11186 0.12069 0.12676 0.16183 0.17221 0.19663 0.24666 0.31636 0.34787 0.35633 0.39049 0.41822 0.43378 0.43891 0.48522 0.49659 0.50581 0.52187 0.52771 0.54155 0.54455 0.55760 0.57826 0.60118 0.67737 -2.78146975e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 1.93443 1.93088 1.95405 2.91491 2.93556 1.82537 1.84017 1.82473 3.26686 3.42584 2.85054 1.85077 2.72398 3.43855 1.86902 1.82590 1.82600 3.49456 1.82530 1.87187 3.28257 1.84750 1.83702 2.66840 2.71731 2.69933 1.89443 1.91223 1.87055 1.83478 1.80173 1.93164 1.84796 2.03741 1.94917 1.92285 1.89375 1.84504 1.99484 2.04267 1.44061 1.84257 2.05455 2.07615 1.93125 1.78906 1.84707 1.76045 1.75779 1.80302 1.95545 1.95339 1.89945 1.88297 1.90452 1.86547 2.09007 3.16065 3.20872 3.02299 3.20357 3.08014 3.05971 3.07828 2.95552 3.10334 3.09430 3.15967 3.16059 3.07769 3.12360 2.96345 3.04137 -2.75377 -0.58037 -0.69526 1.47815 0.19869 -1.82288 2.25044 0.22887 -0.15098 1.81007 -2.21003 -0.24898 -0.30812 -2.36518 -2.25226 1.97386 3.05321 1.04710 -3.10326 -0.91061 1.14824 0.97820 -3.11234 -1.05349 -2.87419 -0.75647 1.30136 -0.74487 1.37286 -2.85250 -1.30386 0.47391 3.03333 -1.47208 0.69758 2.47535 1.17784 -0.65508 -3.09643 1.35383 -1.70075 2.44377 0.41188 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 0.00003 0.00004 0.00004 -0.00003 0.00001 0.00000 0.00004 0.00000 -0.00007 0.00001 0.00000 -0.00003 -0.00003 -0.00000 -0.00000 0.00006 -0.00000 -0.00001 -0.00006 -0.00000 0.00001 -0.00002 0.00003 -0.00000 -0.00004 -0.00007 -0.00001 -0.00002 0.00006 -0.00013 -0.00001 -0.00004 -0.00006 -0.00004 -0.00001 0.00006 0.00000 -0.00005 -0.00000 0.00004 -0.00005 0.00003 -0.00001 -0.00005 0.00001 -0.00009 -0.00004 -0.00001 0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00005 0.00008 -0.00017 0.00000 -0.00001 0.00005 0.00003 -0.00005 0.00003 -0.00007 -0.00007 -0.00006 -0.00013 -0.00004 -0.00002 -0.00035 0.00017 0.00014 0.00023 0.00012 0.00015 0.00004 0.00001 -0.00002 -0.00009 -0.00011 -0.00019 -0.00022 -0.00007 -0.00009 0.00028 0.00021 0.00038 0.00032 -0.00044 -0.00033 -0.00002 -0.00000 0.00003 0.00008 0.00009 0.00013 -0.00001 0.00004 -0.00000 -0.00011 -0.00006 -0.00011 -0.00005 -0.00011 -0.00005 -0.00012 -0.00010 -0.00016 0.00011 0.00014 0.00009 0.00011 0.00003 0.00001 0.00003 0.00002 0.00005 -0.00001 0.00002 -0.00017 0.00002 -0.00001 -0.00000 -0.00010 -0.00014 0.00009 -0.00001 -0.00001 0.00015 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00007 0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00004 -0.00001 -0.00001 -0.00000 -0.00001 -0.00007 -0.00014 0.00010 0.00003 -0.00008 0.00004 -0.00001 0.00003 -0.00010 -0.00003 0.00002 -0.00013 0.00018 0.00005 0.00001 -0.00002 -0.00003 0.00005 0.00001 -0.00003 -0.00000 -0.00003 -0.00001 0.00003 0.00005 0.00003 0.00011 -0.00009 0.00012 0.00003 0.00002 -0.00001 0.00001 0.00002 0.00009 0.00011 -0.00006 0.00005 0.00010 0.00020 -0.00008 -0.00008 -0.00008 -0.00010 -0.00015 -0.00017 -0.00002 0.00000 -0.00007 -0.00004 0.00017 0.00018 0.00019 0.00020 -0.00008 0.00005 -0.00008 0.00006 -0.00003 0.00002 -0.00001 -0.00007 0.00013 -0.00009 -0.00015 0.00005 -0.00001 -0.00005 -0.00000 -0.00010 -0.00013 -0.00009 -0.00004 0.00001 -0.00005 -0.00001 -0.00017 -0.00012 -0.00013 -0.00013 -0.00008 -0.00008 0.00021 0.00025 0.00023 -0.00001 0.00004 0.00002 0.00006 -0.00013 -0.00000 0.00000 -0.00000 -0.00006 -0.00014 0.00002 -0.00000 -0.00000 0.00012 -0.00001 -0.00001 -0.00001 0.00007 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00003 -0.00009 -0.00008 -0.00002 -0.00003 0.00005 -0.00020 -0.00016 0.00006 -0.00003 -0.00012 0.00003 0.00005 0.00004 -0.00015 -0.00003 0.00006 -0.00017 0.00022 0.00004 -0.00004 -0.00001 -0.00012 0.00001 -0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00000 0.00011 -0.00006 -0.00009 0.00011 0.00008 0.00006 -0.00007 0.00004 -0.00005 0.00002 0.00005 -0.00020 0.00001 0.00008 -0.00014 0.00009 0.00007 0.00015 0.00002 -0.00000 -0.00013 -0.00002 -0.00002 -0.00016 -0.00016 -0.00002 -0.00004 0.00012 0.00011 0.00020 0.00027 0.00031 0.00038 -0.00047 -0.00031 -0.00003 -0.00008 0.00016 -0.00001 -0.00006 0.00017 -0.00001 -0.00001 -0.00001 -0.00021 -0.00020 -0.00020 -0.00008 -0.00010 -0.00011 -0.00013 -0.00027 -0.00028 -0.00002 0.00000 0.00001 0.00003 0.00024 0.00026 0.00025 1.93442 1.93092 1.95407 2.91497 2.93544 1.82536 1.84017 1.82472 3.26680 3.42571 2.85056 1.85076 2.72398 3.43868 1.86901 1.82589 1.82599 3.49463 1.82530 1.87188 3.28258 1.84749 1.83703 2.66840 2.71733 2.69929 1.89434 1.91215 1.87053 1.83475 1.80179 1.93143 1.84780 2.03746 1.94914 1.92273 1.89378 1.84509 1.99487 2.04252 1.44058 1.84263 2.05438 2.07637 1.93129 1.78902 1.84706 1.76033 1.75780 1.80302 1.95544 1.95340 1.89944 1.88297 1.90453 1.86547 2.09018 3.16059 3.20863 3.02310 3.20364 3.08019 3.05965 3.07832 2.95546 3.10336 3.09435 3.15947 3.16059 3.07778 3.12345 2.96354 3.04143 -2.75363 -0.58035 -0.69526 1.47802 0.19867 -1.82290 2.25029 0.22871 -0.15101 1.81003 -2.20991 -0.24887 -0.30792 -2.36491 -2.25196 1.97424 3.05274 1.04678 -3.10329 -0.91069 1.14839 0.97819 -3.11240 -1.05332 -2.87421 -0.75647 1.30135 -0.74507 1.37266 -2.85270 -1.30394 0.47381 3.03322 -1.47221 0.69732 2.47507 1.17783 -0.65508 -3.09642 1.35386 -1.70051 2.44403 0.41213 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000004 0.000768 0.000184 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.290547e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 5 5 5 6 7 7 7 10 11 13 13 13 16 16 18 19 19 22 22 22 2 3 8 11 16 11 6 9 12 25 8 10 22 13 12 14 15 20 17 18 19 20 21 23 24 25 1.0237 1.0218 1.034 1.5425 1.5534 0.9659 0.9738 0.9656 1.7287 1.8129 1.5084 0.9794 1.4415 1.8196 0.989 0.9662 0.9663 1.8492 0.9659 0.9906 1.7371 0.9777 0.9721 1.4121 1.4379 1.4284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 2 2 3 6 6 9 8 8 10 2 2 4 10 10 10 14 14 15 3 3 17 18 18 20 7 7 7 23 23 24 6 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 25 3 8 8 9 12 12 10 22 22 4 12 12 14 15 20 15 20 20 17 18 18 20 21 21 23 24 25 24 25 25 22 108.5427 109.5626 107.1749 105.125 103.2318 110.6747 105.8803 116.735 111.679 110.1711 108.5038 105.7132 114.2957 117.0365 82.5406 105.5712 117.7169 118.9547 110.6523 102.5058 105.8291 100.8662 100.7142 103.3055 112.039 111.9207 108.8307 107.8862 109.121 106.8836 119.752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 1 1 5 1 7 5 16 13 1 1 5 1 7 5 16 2 3 6 8 10 12 18 20 2 3 6 8 10 12 18 11 16 25 7 13 11 19 19 11 16 25 7 13 11 19 17 4 1 5 3 7 4 1 17 4 1 5 3 7 4 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 181.0916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 183.8458 173.2045 183.5508 176.4788 175.3087 176.3726 169.3387 177.8086 177.2903 181.0356 181.0882 176.3389 178.9689 169.7932 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 9 12 8 8 8 22 22 22 8 8 8 10 10 10 10 10 14 14 15 15 3 3 17 17 7 23 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 16 16 16 16 22 22 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 25 25 13 13 13 13 13 13 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 19 25 25 10 22 10 22 4 12 4 12 17 18 17 18 2 4 2 4 22 22 14 15 20 14 15 20 23 24 25 23 24 25 18 21 18 21 18 21 20 21 20 21 6 6 -157.7797 -33.2525 -39.8356 84.6916 11.3842 -104.4433 128.9409 13.1134 -8.6507 103.7091 -126.6254 -14.2656 -17.6537 -135.5147 -129.0452 113.0939 174.9362 59.9943 -177.8035 -52.1742 65.7891 56.0468 -178.3239 -60.3606 -164.6792 -43.3425 74.5622 -42.6778 78.659 -163.4364 -74.7055 27.1532 173.7971 -84.3442 39.9686 141.8273 67.4855 -37.5336 -177.4124 77.5686 -97.4458 140.0176 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0253609213 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 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:.9337,1.3999,-1.1391;1.3062,1.7917,-.2685;1.6052,.7063,-1.4746;2.4801,1.7653,1.4403;-.265,2.6021,2.695;-.8659,1.9397,2.3102;-1.211,.1209,-.6449;.0581,.8962,-.9195;-.7069,3.4504,2.5627;-1.2096,-.6008,-1.3073;1.8732,2.3952,1.0303;1.1213,2.4902,1.6659;-1.0352,-1.9841,-2.4691;-1.7843,-2.5908,-2.533;-.8145,-1.7469,-3.3794;2.5513,-.4249,-1.962;3.4332,-.3275,-1.5801;2.1519,-1.2173,-1.5229;1.1581,-2.4284,-.766;.3974,-2.4029,-1.3799;.8343,-1.9529,.0174;-1.3307,-.3969,.6963;-2.1871,-1.5185,.755;-.0538,-.7846,1.2298;-1.8478,.6262,1.5488; 0.000000 1.024741 0.000000 1.022100 1.649961 0.000000 3.029537 2.073383 3.222438 0.000000 4.193117 3.450757 4.947506 3.132030 0.000000 3.927745 3.374823 4.685343 3.461547 0.973684 0.000000 2.545595 3.044623 2.993705 4.547148 4.266939 3.487082 0.000000 1.033769 1.668396 1.654651 3.491476 4.009912 3.517603 1.512335 0.000000 4.538621 3.849603 5.401495 3.775685 0.965544 1.539893 4.650654 4.385762 0.000000 2.936869 3.623899 3.108017 5.173198 5.212470 4.433788 0.979592 1.999632 5.625116 0.000000 2.564985 1.540290 3.032963 0.966045 2.717660 3.057440 4.182211 3.056665 3.180943 4.893249 0.000000 3.015292 2.064987 3.644151 1.556434 1.730132 2.160374 4.048920 3.218082 2.251345 4.881406 0.989093 0.000000 4.134883 4.957972 3.898569 6.457474 6.949438 6.185951 2.790944 3.448560 7.413513 1.814825 6.315244 6.462869 0.000000 5.025609 5.821140 4.845597 7.276553 7.523761 6.695141 3.353599 4.261098 7.976382 2.406780 7.136818 7.203519 0.966107 0.000000 4.240050 5.166910 3.937168 6.813228 7.490983 6.779752 3.335164 3.714636 7.895072 2.400683 6.620114 6.867051 0.966270 1.539223 0.000000 2.573653 3.054732 1.553083 4.046927 6.227477 5.959812 4.023376 3.008020 6.790140 3.821543 4.167263 4.868689 3.943554 4.880090 3.884046 0.000000 3.070132 3.276496 2.102652 3.796255 6.366761 6.225451 4.758565 3.650344 6.969606 4.658810 4.081771 4.880669 4.847776 5.766520 4.826470 0.965863 0.000000 2.912269 3.367943 2.000341 4.217171 6.182255 5.810864 3.724374 3.035665 6.830248 3.424410 4.432444 4.997651 3.411918 4.289641 3.539343 0.990060 1.560954 0.000000 3.853003 4.251912 3.244723 4.919599 6.269738 5.713055 3.482256 3.505235 7.008425 3.039615 5.196599 5.487088 2.812264 3.436109 3.344541 2.717632 3.201955 1.739938 0.000000 3.847965 4.433464 3.336824 5.446552 6.487972 5.836974 3.081638 3.348283 7.143115 2.415621 5.568489 5.808914 1.847745 2.474876 2.428401 2.981685 3.682784 2.122328 0.977881 0.000000 3.548105 3.785079 3.145137 4.307937 5.396886 4.826962 2.987101 3.098080 6.168409 2.785847 4.583779 4.747776 3.111131 3.710674 3.781526 3.033313 3.456615 2.156358 0.971914 1.531656 0.000000 3.424164 3.560105 3.814396 4.444212 3.758363 2.877592 1.442652 2.492354 4.321410 2.017567 4.262903 3.910061 3.553292 3.930249 4.324369 4.705007 5.280274 4.210288 3.529743 3.364624 2.751232 0.000000 4.673742 4.920137 4.929722 5.747593 4.943416 4.015305 2.366414 3.698032 5.490710 2.459818 5.646037 5.276819 3.455214 3.481826 4.362316 5.570465 6.201464 4.909832 3.785691 3.466939 3.140312 1.412294 0.000000 3.370341 3.276006 3.505609 3.600963 3.696145 3.041109 2.381965 2.730848 4.487562 2.794074 3.723462 3.506527 4.010490 4.518397 4.769698 4.135646 4.501532 3.553878 2.855499 3.103727 1.903574 1.437181 2.305373 0.000000 3.944636 3.822119 4.590314 4.476535 2.779049 1.807985 2.339543 3.130180 3.210167 3.173416 4.152509 3.507670 4.859830 5.197571 5.566627 5.725603 6.211949 5.369538 4.870770 4.774310 4.023800 1.428692 2.311938 2.304483 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:-.1982,1.7046,-1.1627;-1.067,1.8918,-.6526;.5591,2.1714,-.6593;-2.1785,2.3825,1.0275;-3.7384,-.1645,.0844;-3.0127,-.7993,-.0509;.3233,-.7851,-1.0663;-.0109,.6887,-1.1227;-4.2802,-.2274,-.7123;1.3023,-.8184,-1.0704;-2.3766,2.1873,.1023;-2.9061,1.352,.1158;3.1107,-.7639,-.928;3.5712,-1.6128,-.9542;3.5686,-.2,-1.5652;1.7479,2.7816,.1321;1.4451,3.4753,.7321;2.011,2.0207,.7084;2.3414,.4908,1.4684;2.7178,.0195,.6987;1.4481,.1168,1.5498;-.2219,-1.4907,.0678;.5259,-2.6476,.3794;-.2623,-.659,1.2391;-1.5679,-1.8728,-.2213; 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0.7237287 0.5731118 0.3936692 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.59D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 1.55975155e+00 2.55988718e+00 -1.23514829e+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 0.000004994 -0.000036071 -0.000018032 -0.000087784 -0.000002508 0.000021860 0.000005221 -0.000024172 0.000034431 -0.000016920 0.000017079 0.000003618 0.000058051 -0.000012218 -0.000098269 -0.000036963 -0.000017516 0.000017308 0.000070785 0.000025357 -0.000178236 -0.000028984 0.000020982 -0.000026897 -0.000021910 0.000006335 0.000013799 -0.000102314 -0.000009607 0.000063441 0.000093413 0.000050541 -0.000077320 0.000010181 -0.000018355 0.000045461 0.000198631 0.000086974 -0.000024959 -0.000020482 -0.000012650 0.000056625 -0.000109434 -0.000051439 -0.000030333 0.000071614 -0.000045910 -0.000087147 -0.000006510 0.000004345 -0.000007774 -0.000062394 0.000017906 0.000052830 0.000003468 0.000010622 -0.000013290 -0.000062651 -0.000078965 0.000049862 -0.000003613 0.000011543 0.000001012 0.000026962 -0.000072878 0.000254220 0.000031158 0.000048457 -0.000001475 -0.000059512 0.000039947 -0.000020454 0.000044995 0.000042198 -0.000030281 0.000254220 0.000061984 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.074206909820 -860.074221451929 -0.000014542110 -860.074221415143 0.000000036786 -860.074221666108 -0.000000250965 -860.074221667510 -0.000000001402 -860.074221667723 -0.000000000213 -860.074221667770 -0.000000000047 -860.074221668 7 8.572770814158e+02 -3.635560715557e+03 1.120734726357e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415343780 LenY= 1415229770 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) PT71972.800S Wed Apr 26 09:57:25 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 -0.716990 0.520880 0.514824 0.314832 -0.696992 0.348397 -0.918056 0.514082 0.325729 0.454921 -0.729046 0.442543 -0.665812 0.336918 0.327911 -0.746048 0.334309 0.416712 -0.648456 0.374352 0.283055 0.983248 -0.469407 -0.446534 -0.455370 -0.00000 -24.64505 -24.64031 -24.63691 -19.17068 -19.14684 -19.13478 -19.13447 -19.13296 -19.12251 -19.11552 -6.85183 -1.19488 -1.15307 -1.14850 -1.07489 -1.03542 -1.02835 -1.02392 -1.01348 -1.00644 -1.00145 -0.57828 -0.57190 -0.56914 -0.54827 -0.54345 -0.53978 -0.53863 -0.53584 -0.52001 -0.49655 -0.49304 -0.44807 -0.43730 -0.42750 -0.41726 -0.41230 -0.40733 -0.40570 -0.39610 -0.39125 -0.38434 -0.37958 -0.36707 -0.35825 -0.34097 -0.33628 -0.33557 -0.33113 -0.32383 -0.32001 -0.00445 0.01476 0.02601 0.03603 0.05798 0.06739 0.08104 0.09342 0.10392 0.10615 0.11681 0.13198 0.13336 0.13937 0.14558 0.14861 0.15596 0.15932 0.16426 0.17316 0.17777 0.18197 0.19811 0.19952 0.20455 0.21011 0.21545 0.22073 0.23024 0.23592 0.24165 0.24945 0.25444 0.25940 0.26533 0.26918 0.27525 0.27812 0.28564 0.28872 0.29744 0.30322 0.30433 0.31301 0.31619 0.32331 0.33360 0.34109 0.34380 0.35736 0.36741 0.37485 0.38600 0.39484 0.41042 0.43419 0.44777 0.45042 0.47285 0.48992 0.49100 0.50233 0.50260 0.52498 0.52829 0.53734 0.55194 0.56615 0.57706 0.58004 0.59098 0.59523 0.61176 0.62191 0.63462 0.65083 0.67173 0.68057 0.72045 0.78031 0.92528 0.95207 0.96436 0.96597 0.97312 0.98833 0.99720 1.00129 1.00653 1.01608 1.02005 1.02701 1.04474 1.05931 1.06663 1.07913 1.08556 1.09379 1.10823 1.11755 1.13290 1.17172 1.17810 1.20658 1.22494 1.24045 1.25812 1.27366 1.28256 1.30299 1.31112 1.31409 1.32911 1.34300 1.35540 1.36346 1.37067 1.37864 1.39073 1.39822 1.40364 1.41590 1.42974 1.43538 1.44443 1.45334 1.46293 1.46601 1.48638 1.49588 1.52162 1.52915 1.55341 1.57167 1.59000 1.60648 1.62745 1.63055 1.64951 1.66353 1.68306 1.68592 1.74036 1.75218 1.76834 1.79276 1.82722 1.84513 1.88486 1.96339 1.97731 2.00228 2.01876 2.02910 2.03754 2.07361 2.11815 2.13712 2.19666 2.21683 2.22343 2.24218 2.27948 2.30068 2.32427 2.35973 2.37034 2.44054 2.45852 2.48588 2.55997 2.57746 2.58757 2.61497 2.62531 2.70049 2.70567 2.73267 2.75284 2.78055 2.79053 2.81675 2.86585 2.86966 3.08782 3.08915 3.09518 3.10444 3.11139 3.12724 3.13751 3.14676 3.15428 3.16100 3.17276 3.21206 3.23051 3.27933 3.29041 3.29788 3.30933 3.31465 3.33184 3.35876 3.52508 3.54490 3.66188 3.68677 3.69268 3.72082 3.73111 3.78585 3.80968 3.81186 3.82762 3.83568 3.83974 3.85943 3.88052 3.88631 3.89516 3.90788 3.91730 3.91932 3.92949 3.94286 3.95225 3.97037 4.09795 4.22110 4.23319 4.36979 4.65246 4.65572 4.95323 4.98867 5.00170 5.00538 5.01990 5.09350 5.14948 5.29226 5.37676 5.39747 5.40200 5.41678 5.46657 5.60819 5.61196 5.64202 5.65773 5.66055 5.69826 5.75064 5.77659 6.31608 6.33438 6.37317 6.40569 6.41607 6.46613 6.51459 6.61798 6.64017 14.56381 49.86400 49.86536 49.88446 49.90533 49.92344 49.93636 49.98274 66.83443 66.84376 66.86511 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 -0.752527 0.541263 0.515997 0.325123 -0.698815 0.350450 -0.907063 0.535423 0.328177 0.453212 -0.743965 0.444762 -0.665816 0.332383 0.331691 -0.746150 0.330142 0.423639 -0.658150 0.375058 0.291021 0.971813 -0.462683 -0.459367 -0.455617 -0.00000 6.20646261e-01 2.86875418e+00 -7.64455613e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5775 7.2916 -1.9431 7.7092 -38.2662 -72.0803 -76.2187 -6.7626 -14.3997 8.1525 23.9222 -9.8919 -14.0303 -6.7626 -14.3997 8.1525 30.8751 65.5283 -7.7946 -29.3180 -33.0053 -50.9694 13.8045 4.4823 27.3464 -14.2903 -1005.3824 -1188.8128 -412.3317 -9.9579 -197.4847 -80.6534 92.9312 -47.4030 9.1397 -434.7374 -362.6271 -253.6252 32.5398 -37.6486 -3.0954 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0742217 2.135E-9 7.181E-6 -1.0148997,-3.3367315,4.3516312,6.744656,9.4862071,16.2854137 C01 [X(B1F3H14O7)] 2.1411791 0.599552 -2.0628219 -0.000013867 0.000002715 -0.000011247 0.000006802 -0.000002815 -0.000002448 0.000012729 -0.000011980 0.000000325 0.000008620 -0.000001200 -0.000009426 0.000007551 -0.000000104 0.000004395 0.000001916 0.000002141 -0.000004821 -0.000014533 -0.000004067 0.000018140 -0.000002393 0.000003516 -0.000004756 0.000005946 -0.000000038 -0.000007611 0.000009914 0.000010200 0.000005962 -0.000005484 0.000003801 -0.000005246 -0.000009018 0.000003159 0.000006748 0.000000753 -0.000017614 -0.000012549 0.000004595 -0.000000249 0.000007098 -0.000013837 0.000003633 0.000010428 -0.000004110 0.000011409 -0.000013418 -0.000001700 0.000002280 -0.000000561 0.000001317 -0.000002071 -0.000003315 -0.000003070 -0.000000613 0.000004901 -0.000005049 0.000001099 0.000005427 -0.000002775 -0.000001435 0.000004607 0.000009960 0.000004886 0.000012849 -0.000001487 -0.000006542 0.000000788 0.000001192 -0.000004451 -0.000005199 0.000006026 0.000004341 -0.000001072 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:.942,1.3867,-1.2328;1.2227,1.9561,-.4298;1.6561,.6732,-1.3907;2.5655,2.6897,.9839;.0788,2.1331,2.8369;-.6372,1.6525,2.3846;-1.2141,.1202,-.7803;.0597,.8931,-1.0157;-.3477,2.9003,3.2393;-1.1938,-.6285,-1.4114;1.6464,2.8637,.7433;1.1107,2.6199,1.5381;-1.0189,-2.0622,-2.5182;-1.7806,-2.6567,-2.522;-.8282,-1.8789,-3.4475;2.6498,-.4899,-1.6608;3.4427,-.3936,-1.1177;2.1664,-1.274,-1.2965;1.0823,-2.4925,-.6987;.3812,-2.4656,-1.3796;.6817,-2.0248,.0535;-1.462,-.3262,.5677;-2.4706,-1.313,.622;-.2794,-.8693,1.1794;-1.8609,.7945,1.3585; Gaussian 16 GINC-BELVIS12 LAMSABHI Optimization 7H2O-BF3/ CONF122 water EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.942,1.3867,-1.2328;1.2227,1.9561,-.4298;1.6561,.6732,-1.3907;2.5655,2.6897,.9839;.0788,2.1331,2.8369;-.6372,1.6525,2.3846;-1.2141,.1202,-.7803;.0597,.8931,-1.0157;-.3477,2.9003,3.2393;-1.1938,-.6285,-1.4114;1.6464,2.8637,.7433;1.1107,2.6199,1.5381;-1.0189,-2.0622,-2.5182;-1.7806,-2.6567,-2.522;-.8282,-1.8789,-3.4475;2.6498,-.4899,-1.6608;3.4427,-.3936,-1.1177;2.1664,-1.274,-1.2965;1.0823,-2.4925,-.6987;.3812,-2.4656,-1.3796;.6817,-2.0248,.0535;-1.462,-.3262,.5677;-2.4706,-1.313,.622;-.2794,-.8693,1.1794;-1.8609,.7945,1.3585; Optimization 7H2O-BF3/ CONF122 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF122/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 5 5 5 6 7 7 7 10 11 13 13 13 16 16 18 19 19 22 22 22 2 3 8 11 16 11 6 9 12 25 8 10 22 13 12 14 15 20 17 18 19 20 21 23 24 25 1.0237 1.0218 1.034 1.5425 1.5534 0.9659 0.9738 0.9656 1.7287 1.8129 1.5084 0.9794 1.4415 1.8196 0.989 0.9662 0.9663 1.8492 0.9659 0.9906 1.7371 0.9777 0.9721 1.4121 1.4379 1.4284 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 2 2 3 6 6 9 8 8 10 2 2 4 10 10 10 14 14 15 3 3 17 18 18 20 7 7 7 23 23 24 6 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 25 3 8 8 9 12 12 10 22 22 4 12 12 14 15 20 15 20 20 17 18 18 20 21 21 23 24 25 24 25 25 22 108.5427 109.5626 107.1749 105.125 103.2318 110.6747 105.8803 116.735 111.679 110.1711 108.5038 105.7132 114.2957 117.0365 82.5406 105.5712 117.7169 118.9547 110.6523 102.5058 105.8291 100.8662 100.7142 103.3055 112.039 111.9207 108.8307 107.8862 109.121 106.8836 119.752 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 1 1 5 1 7 5 16 13 1 1 5 1 7 5 16 13 2 3 6 8 10 12 18 20 2 3 6 8 10 12 18 20 11 16 25 7 13 11 19 19 11 16 25 7 13 11 19 19 17 4 1 5 3 7 4 1 17 4 1 5 3 7 4 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 181.0916 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.8458 173.2045 183.5508 176.4788 175.3087 176.3726 169.3387 177.8086 177.2903 181.0356 181.0882 176.3389 178.9689 169.7932 174.2576 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 9 12 8 8 8 22 22 22 8 8 8 10 10 10 10 10 14 14 15 15 3 3 17 17 7 23 24 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 16 16 16 16 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 25 25 13 13 13 13 13 13 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 19 25 25 25 10 22 10 22 4 12 4 12 17 18 17 18 2 4 2 4 22 22 14 15 20 14 15 20 23 24 25 23 24 25 18 21 18 21 18 21 20 21 20 21 6 6 6 -157.7797 -33.2525 -39.8356 84.6916 11.3842 -104.4433 128.9409 13.1134 -8.6507 103.7091 -126.6254 -14.2656 -17.6537 -135.5147 -129.0452 113.0939 174.9362 59.9943 -177.8035 -52.1742 65.7891 56.0468 -178.3239 -60.3606 -164.6792 -43.3425 74.5622 -42.6778 78.659 -163.4364 -74.7055 27.1532 173.7971 -84.3442 39.9686 141.8273 67.4855 -37.5336 -177.4124 77.5686 -97.4458 140.0176 23.5989 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00038 0.00143 0.00175 0.00211 0.00264 0.00283 0.00337 0.00430 0.00531 0.00644 0.00731 0.00765 0.00856 0.00902 0.00991 0.01028 0.01102 0.01144 0.01169 0.01250 0.01346 0.01435 0.01472 0.01576 0.01794 0.01876 0.02005 0.02075 0.02125 0.02322 0.02559 0.02742 0.02878 0.03003 0.03356 0.03460 0.04377 0.05508 0.05751 0.06228 0.06381 0.06792 0.07032 0.07322 0.08184 0.08526 0.13098 0.14031 0.15134 0.21900 0.23841 0.24219 0.31874 0.33390 0.35021 0.36290 0.38399 0.42753 0.43865 0.46962 0.48050 0.48960 0.49095 0.52290 0.52443 0.52466 0.52555 0.52621 Angle between quadratic step and forces= 68.12 degrees. 1 2 0.00095366 0.00000069 0.00000066 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 1.93443 1.93088 1.95405 2.91491 2.93556 1.82537 1.84017 1.82473 3.26686 3.42584 2.85054 1.85077 2.72398 3.43855 1.86902 1.82590 1.82600 3.49456 1.82530 1.87187 3.28257 1.84750 1.83702 2.66840 2.71731 2.69933 1.89443 1.91223 1.87055 1.83478 1.80173 1.93164 1.84796 2.03741 1.94917 1.92285 1.89375 1.84504 1.99484 2.04267 1.44061 1.84257 2.05455 2.07615 1.93125 1.78906 1.84707 1.76045 1.75779 1.80302 1.95545 1.95339 1.89945 1.88297 1.90452 1.86547 2.09007 3.16065 3.20872 3.02299 3.20357 3.08014 3.05971 3.07828 2.95552 3.10334 3.09430 3.15967 3.16059 3.07769 3.12360 2.96345 3.04137 -2.75377 -0.58037 -0.69526 1.47815 0.19869 -1.82288 2.25044 0.22887 -0.15098 1.81007 -2.21003 -0.24898 -0.30812 -2.36518 -2.25226 1.97386 3.05321 1.04710 -3.10326 -0.91061 1.14824 0.97820 -3.11234 -1.05349 -2.87419 -0.75647 1.30136 -0.74487 1.37286 -2.85250 -1.30386 0.47391 3.03333 -1.47208 0.69758 2.47535 1.17784 -0.65508 -3.09643 1.35383 -1.70075 2.44377 0.41188 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00014 -0.00008 0.00005 -0.00052 0.00001 0.00002 -0.00000 -0.00028 -0.00052 0.00031 -0.00002 -0.00004 0.00062 0.00005 -0.00001 -0.00001 -0.00006 0.00001 0.00000 0.00028 -0.00001 0.00000 0.00004 -0.00003 -0.00001 -0.00007 -0.00015 0.00012 -0.00005 -0.00016 -0.00064 -0.00058 0.00035 0.00005 -0.00027 -0.00000 0.00001 -0.00002 -0.00130 -0.00029 -0.00001 -0.00046 0.00190 -0.00038 -0.00007 -0.00006 -0.00020 0.00023 0.00002 -0.00002 0.00004 -0.00006 -0.00003 0.00002 0.00006 0.00023 0.00007 -0.00020 0.00045 0.00011 -0.00014 0.00006 -0.00015 0.00038 0.00032 0.00030 -0.00000 0.00003 0.00053 0.00013 -0.00012 -0.00011 -0.00070 -0.00089 -0.00076 -0.00096 0.00061 0.00079 0.00055 0.00073 0.00132 0.00109 0.00140 0.00116 -0.00048 -0.00015 -0.00013 0.00020 -0.00064 0.00008 -0.00007 -0.00141 0.00052 -0.00024 -0.00158 0.00035 -0.00019 -0.00021 -0.00016 -0.00067 -0.00069 -0.00063 -0.00043 -0.00017 -0.00029 -0.00003 -0.00197 -0.00171 -0.00075 -0.00077 -0.00128 -0.00130 0.00086 0.00092 0.00091 0.00001 0.00014 -0.00008 0.00005 -0.00051 0.00001 0.00002 -0.00000 -0.00028 -0.00052 0.00031 -0.00002 -0.00004 0.00062 0.00005 -0.00001 -0.00001 -0.00006 0.00001 0.00000 0.00028 -0.00001 0.00000 0.00004 -0.00003 -0.00001 -0.00007 -0.00015 0.00012 -0.00005 -0.00016 -0.00064 -0.00058 0.00035 0.00005 -0.00027 -0.00000 0.00001 -0.00002 -0.00130 -0.00029 -0.00001 -0.00046 0.00190 -0.00038 -0.00007 -0.00006 -0.00020 0.00023 0.00002 -0.00002 0.00004 -0.00006 -0.00003 0.00002 0.00006 0.00023 0.00007 -0.00020 0.00045 0.00011 -0.00014 0.00006 -0.00015 0.00038 0.00032 0.00030 -0.00000 0.00003 0.00053 0.00013 -0.00012 -0.00011 -0.00070 -0.00089 -0.00076 -0.00096 0.00061 0.00079 0.00055 0.00073 0.00132 0.00109 0.00140 0.00116 -0.00048 -0.00015 -0.00013 0.00020 -0.00064 0.00008 -0.00007 -0.00141 0.00052 -0.00024 -0.00158 0.00035 -0.00019 -0.00021 -0.00016 -0.00067 -0.00069 -0.00063 -0.00043 -0.00017 -0.00029 -0.00003 -0.00197 -0.00171 -0.00075 -0.00077 -0.00128 -0.00130 0.00086 0.00092 0.00091 1.93443 1.93102 1.95397 2.91496 2.93505 1.82538 1.84019 1.82472 3.26659 3.42532 2.85085 1.85074 2.72394 3.43917 1.86907 1.82589 1.82598 3.49450 1.82531 1.87187 3.28286 1.84749 1.83702 2.66844 2.71728 2.69931 1.89436 1.91208 1.87068 1.83472 1.80158 1.93100 1.84738 2.03776 1.94921 1.92258 1.89375 1.84506 1.99481 2.04137 1.44032 1.84256 2.05408 2.07805 1.93087 1.78899 1.84700 1.76025 1.75803 1.80304 1.95543 1.95343 1.89939 1.88294 1.90454 1.86553 2.09030 3.16072 3.20852 3.02344 3.20368 3.08000 3.05978 3.07814 2.95589 3.10367 3.09460 3.15967 3.16061 3.07822 3.12373 2.96333 3.04126 -2.75448 -0.58126 -0.69603 1.47719 0.19930 -1.82209 2.25099 0.22960 -0.14966 1.81115 -2.20863 -0.24782 -0.30859 -2.36533 -2.25239 1.97406 3.05257 1.04718 -3.10332 -0.91202 1.14876 0.97796 -3.11392 -1.05314 -2.87439 -0.75668 1.30120 -0.74554 1.37217 -2.85314 -1.30428 0.47374 3.03304 -1.47212 0.69561 2.47364 1.17709 -0.65585 -3.09771 1.35253 -1.69989 2.44468 0.41279 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000004 0.004693 0.000954 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.549188e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 797.4880487888 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) -0.0248877144 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.023654 0.000000 1.021779 1.660467 0.000000 3.040992 2.083249 3.245384 0.000000 4.226728 3.465742 4.742618 3.150786 0.000000 3.956069 3.387091 4.524536 3.646290 0.973776 0.000000 2.541195 3.071088 2.986010 4.899062 4.336836 3.563388 0.000000 1.034041 1.681059 1.654465 3.675012 4.047377 3.553161 1.508442 0.000000 4.894334 4.101251 5.514780 3.690338 0.965603 1.539907 4.963590 4.722358 0.000000 2.941905 3.671983 3.133159 5.557071 5.224427 4.463480 0.979384 2.010741 5.898948 0.000000 2.565664 1.542505 3.058195 0.965943 2.715581 3.061980 4.246250 3.081409 3.195010 4.990485 0.000000 3.037659 2.079875 3.558849 1.558432 1.728750 2.169666 4.126546 3.257102 2.258249 4.956063 0.989041 0.000000 4.170407 5.053006 3.988579 6.906042 6.890772 6.162941 2.796585 3.486281 7.630553 1.819605 6.481138 6.550608 0.000000 5.042195 5.888561 4.917146 7.730751 7.424165 6.629604 3.326473 4.272739 8.131810 2.385647 7.271934 7.258550 0.966224 0.000000 4.324697 5.293438 4.112799 7.213015 7.510915 6.820669 3.355502 3.792875 8.233223 2.417251 6.795510 6.989664 0.966277 1.539002 0.000000 2.573235 3.087870 1.553432 4.136619 5.806885 5.635555 4.009610 3.006163 6.670074 3.854181 4.246549 4.719413 4.082443 5.006463 4.149445 0.000000 3.071867 3.304937 2.098702 3.833122 5.774013 5.753098 4.697188 3.620813 6.648363 4.651765 4.159314 4.644645 4.965032 5.863150 5.086727 0.965907 0.000000 2.929626 3.474946 2.015128 4.590265 5.749053 5.474922 3.692929 3.035265 6.657253 3.423572 4.642368 4.930704 3.501394 4.358010 3.736344 0.990552 1.560811 0.000000 3.918384 4.458961 3.290858 5.646823 5.907968 5.444660 3.479418 3.550814 6.828994 3.027116 5.575523 5.580385 2.812636 3.398208 3.403346 2.719025 3.186319 1.737062 0.000000 3.895723 4.600196 3.387809 6.077380 6.246499 5.671422 3.096870 3.393583 7.117477 2.420118 5.874403 5.908238 1.849240 2.452622 2.466475 3.021368 3.705990 2.147902 0.977653 0.000000 3.655233 4.046426 3.211530 5.161469 5.039756 4.549265 2.981637 3.169185 5.955289 2.759206 5.030247 4.894983 3.083339 3.618791 3.815527 3.027830 3.414007 2.142484 0.972107 1.529132 0.000000 3.457657 3.662219 3.815316 5.048824 3.684049 2.810167 1.441468 2.511886 4.334728 2.019911 4.457431 4.029917 3.568224 3.883135 4.351377 4.679719 5.186653 4.187908 3.573515 3.430210 2.782992 0.000000 4.730198 5.043209 5.002528 6.443268 4.825084 3.906730 2.366279 3.735158 5.395277 2.496670 5.865933 5.397462 3.539649 3.488032 4.424786 5.666284 6.232092 5.018314 3.969689 3.669836 3.281296 1.412058 0.000000 3.521418 3.581741 3.568023 4.560578 3.448276 2.817826 2.386022 2.835392 4.296289 2.757943 4.223070 3.773017 3.954928 4.375899 4.767454 4.097644 4.399667 3.503638 2.831261 3.087508 1.877880 1.437938 2.304080 0.000000 3.862845 3.749087 4.465593 4.829625 2.782102 1.812878 2.333970 3.055362 3.203371 3.184650 4.118349 3.492045 4.888519 5.193769 5.595642 5.577753 5.972476 5.248405 4.868076 4.811647 4.014428 1.428422 2.314238 2.302417 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:-.4034,1.6941,-1.1904;-1.3759,1.7398,-.8743;.1737,2.2383,-.5463;-2.9666,2.5158,.2246;-3.4534,-.5652,.6692;-2.7261,-1.1208,.3366;.5051,-.6774,-1.0988;-.0707,.716,-1.1465;-4.2546,-.9419,.2839;1.4771,-.5645,-1.0584;-2.8564,1.8351,-.4518;-3.1149,.9838,-.0197;3.2607,-.2687,-.8526;3.798,-1.0717,-.8404;3.6854,.3179,-1.4923;1.1394,2.9793,.4188;.6432,3.4834,1.0766;1.5629,2.2329,.9135;2.2346,.7645,1.5538;2.7133,.4246,.772;1.4412,.2041,1.5913;.0254,-1.5417,-.0497;.8532,-2.6721,.1256;-.0607,-.8575,1.2121;-1.2955,-1.9753,-.3774; 0.7237287 0.5731118 0.3936692 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= 1.59D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.074221667789 -860.074221668 1 8.572770798175e+02 -3.635560718278e+03 1.120734730677e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415343780 LenY= 1415229770 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7787 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 75 IRICut= 187 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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= 3.53D+01 1.01D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 1.99D+00 1.66D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 2.15D-02 1.48D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 8.18D-05 8.70D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.40D-07 3.05D-05. 53 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.02D-10 1.20D-06. 5 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 2.03D-13 3.27D-08. 3 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.38D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 436 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.089 -1.130 95.666 -0.703 0.790 87.003 91.059 -1.332 90.117 -1.265 1.208 82.191 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8345.600S Wed Apr 26 10:16:33 2023 -24.64505 -24.64031 -24.63691 -19.17068 -19.14684 -19.13478 -19.13447 -19.13296 -19.12251 -19.11552 -6.85183 -1.19488 -1.15307 -1.14850 -1.07489 -1.03542 -1.02835 -1.02392 -1.01348 -1.00644 -1.00145 -0.57828 -0.57190 -0.56914 -0.54827 -0.54345 -0.53978 -0.53863 -0.53584 -0.52001 -0.49655 -0.49304 -0.44807 -0.43730 -0.42750 -0.41726 -0.41230 -0.40733 -0.40570 -0.39610 -0.39125 -0.38434 -0.37958 -0.36707 -0.35825 -0.34097 -0.33628 -0.33557 -0.33113 -0.32383 -0.32001 -0.00445 0.01476 0.02601 0.03603 0.05798 0.06739 0.08104 0.09342 0.10392 0.10615 0.11681 0.13198 0.13336 0.13937 0.14558 0.14861 0.15596 0.15932 0.16426 0.17316 0.17777 0.18197 0.19811 0.19952 0.20455 0.21011 0.21545 0.22073 0.23024 0.23592 0.24165 0.24945 0.25444 0.25940 0.26533 0.26918 0.27525 0.27812 0.28564 0.28872 0.29744 0.30322 0.30433 0.31301 0.31619 0.32331 0.33360 0.34109 0.34380 0.35736 0.36741 0.37485 0.38600 0.39484 0.41042 0.43419 0.44777 0.45042 0.47285 0.48992 0.49100 0.50233 0.50260 0.52498 0.52829 0.53734 0.55194 0.56615 0.57706 0.58004 0.59098 0.59523 0.61176 0.62191 0.63462 0.65083 0.67173 0.68057 0.72045 0.78031 0.92528 0.95207 0.96436 0.96597 0.97312 0.98833 0.99720 1.00129 1.00653 1.01608 1.02005 1.02701 1.04474 1.05931 1.06663 1.07913 1.08556 1.09379 1.10823 1.11755 1.13290 1.17172 1.17810 1.20658 1.22494 1.24045 1.25812 1.27366 1.28256 1.30299 1.31112 1.31409 1.32911 1.34300 1.35540 1.36346 1.37067 1.37864 1.39073 1.39822 1.40364 1.41590 1.42974 1.43538 1.44443 1.45334 1.46293 1.46601 1.48638 1.49588 1.52162 1.52915 1.55341 1.57167 1.59000 1.60648 1.62745 1.63055 1.64951 1.66353 1.68306 1.68592 1.74036 1.75218 1.76834 1.79276 1.82722 1.84513 1.88486 1.96339 1.97731 2.00228 2.01876 2.02910 2.03754 2.07361 2.11815 2.13712 2.19666 2.21683 2.22343 2.24218 2.27948 2.30068 2.32427 2.35973 2.37034 2.44054 2.45852 2.48588 2.55997 2.57746 2.58757 2.61497 2.62531 2.70049 2.70567 2.73267 2.75284 2.78055 2.79053 2.81675 2.86585 2.86966 3.08782 3.08915 3.09518 3.10444 3.11139 3.12724 3.13751 3.14676 3.15428 3.16100 3.17276 3.21206 3.23051 3.27933 3.29041 3.29788 3.30933 3.31465 3.33184 3.35876 3.52508 3.54490 3.66188 3.68677 3.69268 3.72082 3.73111 3.78585 3.80968 3.81186 3.82762 3.83568 3.83974 3.85943 3.88052 3.88631 3.89516 3.90788 3.91730 3.91932 3.92949 3.94286 3.95225 3.97037 4.09795 4.22110 4.23319 4.36979 4.65246 4.65572 4.95323 4.98867 5.00170 5.00538 5.01990 5.09350 5.14948 5.29226 5.37676 5.39747 5.40200 5.41678 5.46657 5.60819 5.61196 5.64202 5.65773 5.66055 5.69826 5.75064 5.77659 6.31608 6.33438 6.37316 6.40569 6.41607 6.46613 6.51459 6.61798 6.64017 14.56381 49.86400 49.86536 49.88446 49.90533 49.92344 49.93636 49.98274 66.83443 66.84376 66.86511 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 -0.752528 0.541263 0.515997 0.325122 -0.698815 0.350450 -0.907063 0.535423 0.328177 0.453212 -0.743965 0.444762 -0.665816 0.332382 0.331691 -0.746149 0.330142 0.423639 -0.658150 0.375058 0.291021 0.971813 -0.462683 -0.459367 -0.455617 -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 0.840156 -0.020188 -0.453851 0.025919 -0.001742 0.007631 0.007929 0.971813 -0.462683 -0.459367 -0.455617 0.00000 6.20646454e-01 2.86875468e+00 -7.64455599e-01 9.70890958e+01 -1.13008397e+00 9.56662789e+01 -7.03236850e-01 7.89705563e-01 8.70028578e+01 -17.2737 -9.9338 -0.0013 -0.0009 -0.0008 13.7202 23.0180 26.4025 44.6659 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 15.6720 24.3162 44.2148 54.6013 60.8836 66.9903 78.1578 96.7869 115.3149 145.7952 159.9763 170.2706 205.0946 218.7440 235.3666 245.1445 266.9012 267.4193 279.2439 291.8992 300.2569 306.6229 335.3131 348.3484 360.2744 374.9234 393.3770 464.5851 476.6349 501.6960 506.5446 508.9118 521.9413 547.1166 567.2306 685.8475 719.5745 742.0451 791.8311 807.3145 872.2155 904.5183 928.1597 948.2357 985.5230 1033.6655 1251.0436 1274.2853 1594.8723 1606.8986 1625.9252 1627.7849 1650.8128 1723.5264 1736.3422 2459.0489 2609.2126 2776.9005 3284.5989 3313.9142 3502.7203 3564.2509 3644.8161 3693.4767 3777.6899 3819.6821 3820.4463 3828.8365 3858.9123 5.8524 6.1646 7.5901 6.3264 6.9482 4.7651 6.7691 7.6066 7.0744 5.2278 5.1299 6.6734 5.4579 5.9839 4.9819 6.3251 1.2357 1.1772 1.0681 5.1859 1.2410 3.0142 1.1902 7.8954 1.1707 1.6497 2.3379 1.1086 1.3154 4.7184 2.2696 1.4379 8.1976 1.0945 1.0855 1.0640 1.0594 9.8636 1.0530 1.0597 1.0504 7.6970 1.8254 1.0693 1.8570 7.3663 1.2060 1.1030 1.0851 1.0792 1.0701 1.0701 1.0728 1.0363 1.0379 1.1262 1.1193 1.0329 1.0666 1.0664 1.0685 1.0603 1.0577 1.0689 1.0455 1.0663 1.0663 1.0709 1.0826 0.0008 0.0021 0.0087 0.0111 0.0152 0.0126 0.0244 0.0420 0.0554 0.0655 0.0774 0.1140 0.1353 0.1687 0.1626 0.2240 0.0519 0.0496 0.0491 0.2603 0.0659 0.1670 0.0788 0.5645 0.0895 0.1366 0.2132 0.1410 0.1761 0.6997 0.3431 0.2194 1.3158 0.1930 0.2058 0.2949 0.3232 3.2000 0.3890 0.4069 0.4708 3.7103 0.9265 0.5665 1.0627 4.6372 1.1121 1.0553 1.6262 1.6418 1.6668 1.6705 1.7225 1.8136 1.8437 4.0122 4.4898 4.6926 6.7799 6.9004 7.7236 7.9362 8.2791 8.5912 8.7907 9.1660 9.1695 9.2500 9.4986 4.9393 3.1081 10.4817 7.6915 4.5653 7.9748 0.8174 0.7120 13.8095 8.4488 10.7630 2.4283 59.1304 68.1765 10.8050 155.3198 358.8415 174.1161 30.5609 77.0272 82.7885 103.6346 287.7318 3.0144 238.2596 18.1036 42.6663 143.5347 66.7108 43.1906 2.3868 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -860.0742217 1.751E-9 7.182E-6 0.1845806 0.2055994 -859.8686223 -859.8676781 -859.9404503 -1.0149008,-3.3367292,4.35163,6.7446554,9.4862068,16.2854132 C01 [X(B1F3H14O7)] 2.1411795 0.599552 -2.0628222 -1.4407988 -0.1038714 0.0503718 -0.1058996 -1.294835 -0.321121 0.0484242 -0.3297279 -0.9746361 0.4440822 0.2206463 0.2848762 0.2129818 0.8586745 0.553074 0.2752311 0.5802747 1.1085115 0.9296385 -0.620247 -0.182532 -0.5992371 0.9955842 0.1537619 -0.1733596 0.1427648 0.4426845 0.3631403 0.0212149 -0.0091986 0.0433812 0.4231317 0.0234306 -0.0588297 0.0209821 0.3398222 -0.8012978 -0.189195 0.0869274 -0.161638 -0.827929 0.0466193 0.1005199 0.0352972 -1.063501 0.4599773 0.1706086 0.1433868 0.1564773 0.5409209 0.1122489 0.1312013 0.1239417 0.5546415 -1.2615131 -0.2499001 0.1804246 -0.259927 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0.000001921 0.000002146 -0.000004819 -0.000014520 -0.000004091 0.000018165 -0.000002434 0.000003493 -0.000004748 0.000005944 -0.000000036 -0.000007609 0.000009908 0.000010219 0.000005977 -0.000005472 0.000003759 -0.000005207 -0.000008980 0.000003179 0.000006701 0.000000733 -0.000017626 -0.000012577 0.000004619 -0.000000233 0.000007092 -0.000013846 0.000003626 0.000010452 -0.000004111 0.000011408 -0.000013385 -0.000001721 0.000002274 -0.000000579 0.000001338 -0.000002057 -0.000003328 -0.000003112 -0.000000582 0.000004903 -0.000005020 0.000001091 0.000005460 -0.000002759 -0.000001464 0.000004578 0.000010019 0.000004844 0.000012774 -0.000001499 -0.000006548 0.000000794 0.000001171 -0.000004436 -0.000005197 0.000005999 0.000004387 -0.000001040 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:.942,1.3867,-1.2328;1.2227,1.9561,-.4298;1.6561,.6732,-1.3907;2.5655,2.6897,.9839;.0788,2.1331,2.8369;-.6372,1.6525,2.3846;-1.2141,.1202,-.7803;.0597,.8931,-1.0157;-.3477,2.9003,3.2393;-1.1938,-.6285,-1.4114;1.6464,2.8637,.7433;1.1107,2.6199,1.5381;-1.0189,-2.0622,-2.5182;-1.7806,-2.6567,-2.522;-.8282,-1.8789,-3.4475;2.6498,-.4899,-1.6608;3.4427,-.3936,-1.1177;2.1664,-1.274,-1.2965;1.0823,-2.4925,-.6987;.3812,-2.4656,-1.3796;.6817,-2.0248,.0535;-1.462,-.3262,.5677;-2.4706,-1.313,.622;-.2794,-.8693,1.1794;-1.8609,.7945,1.3585; Gaussian 16 26-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.942,1.3867,-1.2328;1.2227,1.9561,-.4298;1.6561,.6732,-1.3907;2.5655,2.6897,.9839;.0788,2.1331,2.8369;-.6372,1.6525,2.3846;-1.2141,.1202,-.7803;.0597,.8931,-1.0157;-.3477,2.9003,3.2393;-1.1938,-.6285,-1.4114;1.6464,2.8637,.7433;1.1107,2.6199,1.5381;-1.0189,-2.0622,-2.5182;-1.7806,-2.6567,-2.522;-.8282,-1.8789,-3.4475;2.6498,-.4899,-1.6608;3.4427,-.3936,-1.1177;2.1664,-1.274,-1.2965;1.0823,-2.4925,-.6987;.3812,-2.4656,-1.3796;.6817,-2.0248,.0535;-1.462,-.3262,.5677;-2.4706,-1.313,.622;-.2794,-.8693,1.1794;-1.8609,.7945,1.3585; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-BF3/ CONF122 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 797.4880487888 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) -0.0248877144 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.023654 0.000000 1.021779 1.660467 0.000000 3.040992 2.083249 3.245384 0.000000 4.226728 3.465742 4.742618 3.150786 0.000000 3.956069 3.387091 4.524536 3.646290 0.973776 0.000000 2.541195 3.071088 2.986010 4.899062 4.336836 3.563388 0.000000 1.034041 1.681059 1.654465 3.675012 4.047377 3.553161 1.508442 0.000000 4.894334 4.101251 5.514780 3.690338 0.965603 1.539907 4.963590 4.722358 0.000000 2.941905 3.671983 3.133159 5.557071 5.224427 4.463480 0.979384 2.010741 5.898948 0.000000 2.565664 1.542505 3.058195 0.965943 2.715581 3.061980 4.246250 3.081409 3.195010 4.990485 0.000000 3.037659 2.079875 3.558849 1.558432 1.728750 2.169666 4.126546 3.257102 2.258249 4.956063 0.989041 0.000000 4.170407 5.053006 3.988579 6.906042 6.890772 6.162941 2.796585 3.486281 7.630553 1.819605 6.481138 6.550608 0.000000 5.042195 5.888561 4.917146 7.730751 7.424165 6.629604 3.326473 4.272739 8.131810 2.385647 7.271934 7.258550 0.966224 0.000000 4.324697 5.293438 4.112799 7.213015 7.510915 6.820669 3.355502 3.792875 8.233223 2.417251 6.795510 6.989664 0.966277 1.539002 0.000000 2.573235 3.087870 1.553432 4.136619 5.806885 5.635555 4.009610 3.006163 6.670074 3.854181 4.246549 4.719413 4.082443 5.006463 4.149445 0.000000 3.071867 3.304937 2.098702 3.833122 5.774013 5.753098 4.697188 3.620813 6.648363 4.651765 4.159314 4.644645 4.965032 5.863150 5.086727 0.965907 0.000000 2.929626 3.474946 2.015128 4.590265 5.749053 5.474922 3.692929 3.035265 6.657253 3.423572 4.642368 4.930704 3.501394 4.358010 3.736344 0.990552 1.560811 0.000000 3.918384 4.458961 3.290858 5.646823 5.907968 5.444660 3.479418 3.550814 6.828994 3.027116 5.575523 5.580385 2.812636 3.398208 3.403346 2.719025 3.186319 1.737062 0.000000 3.895723 4.600196 3.387809 6.077380 6.246499 5.671422 3.096870 3.393583 7.117477 2.420118 5.874403 5.908238 1.849240 2.452622 2.466475 3.021368 3.705990 2.147902 0.977653 0.000000 3.655233 4.046426 3.211530 5.161469 5.039756 4.549265 2.981637 3.169185 5.955289 2.759206 5.030247 4.894983 3.083339 3.618791 3.815527 3.027830 3.414007 2.142484 0.972107 1.529132 0.000000 3.457657 3.662219 3.815316 5.048824 3.684049 2.810167 1.441468 2.511886 4.334728 2.019911 4.457431 4.029917 3.568224 3.883135 4.351377 4.679719 5.186653 4.187908 3.573515 3.430210 2.782992 0.000000 4.730198 5.043209 5.002528 6.443268 4.825084 3.906730 2.366279 3.735158 5.395277 2.496670 5.865933 5.397462 3.539649 3.488032 4.424786 5.666284 6.232092 5.018314 3.969689 3.669836 3.281296 1.412058 0.000000 3.521418 3.581741 3.568023 4.560578 3.448276 2.817826 2.386022 2.835392 4.296289 2.757943 4.223070 3.773017 3.954928 4.375899 4.767454 4.097644 4.399667 3.503638 2.831261 3.087508 1.877880 1.437938 2.304080 0.000000 3.862845 3.749087 4.465593 4.829625 2.782102 1.812878 2.333970 3.055362 3.203371 3.184650 4.118349 3.492045 4.888519 5.193769 5.595642 5.577753 5.972476 5.248405 4.868076 4.811647 4.014428 1.428422 2.314238 2.302417 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:-.4034,1.6941,-1.1904;-1.3759,1.7398,-.8743;.1737,2.2383,-.5463;-2.9666,2.5158,.2246;-3.4534,-.5652,.6692;-2.7261,-1.1208,.3366;.5051,-.6774,-1.0988;-.0707,.716,-1.1465;-4.2546,-.9419,.2839;1.4771,-.5645,-1.0584;-2.8564,1.8351,-.4518;-3.1149,.9838,-.0197;3.2607,-.2687,-.8526;3.798,-1.0717,-.8404;3.6854,.3179,-1.4923;1.1394,2.9793,.4188;.6432,3.4834,1.0766;1.5629,2.2329,.9135;2.2346,.7645,1.5538;2.7133,.4246,.772;1.4412,.2041,1.5913;.0254,-1.5417,-.0497;.8532,-2.6721,.1256;-.0607,-.8575,1.2121;-1.2955,-1.9753,-.3774; 0.7237287 0.5731118 0.3936692 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= 1.59D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.074221667794 -860.074221668 1 8.572770823775e+02 -3.635560717617e+03 1.120734727455e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415343780 LenY= 1415229770 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. PT185.600S Wed Apr 26 10:17:04 2023 -24.64505 -24.64031 -24.63691 -19.17068 -19.14684 -19.13478 -19.13447 -19.13296 -19.12251 -19.11552 -6.85183 -1.19488 -1.15307 -1.14850 -1.07489 -1.03542 -1.02835 -1.02392 -1.01348 -1.00644 -1.00145 -0.57828 -0.57190 -0.56914 -0.54827 -0.54345 -0.53978 -0.53863 -0.53584 -0.52001 -0.49655 -0.49304 -0.44807 -0.43730 -0.42750 -0.41726 -0.41230 -0.40733 -0.40570 -0.39610 -0.39125 -0.38434 -0.37958 -0.36707 -0.35825 -0.34097 -0.33628 -0.33557 -0.33113 -0.32383 -0.32001 -0.00445 0.01476 0.02601 0.03603 0.05798 0.06739 0.08104 0.09342 0.10392 0.10615 0.11681 0.13198 0.13336 0.13937 0.14558 0.14861 0.15596 0.15932 0.16426 0.17316 0.17777 0.18197 0.19811 0.19952 0.20455 0.21011 0.21545 0.22073 0.23024 0.23592 0.24165 0.24945 0.25444 0.25940 0.26533 0.26918 0.27525 0.27812 0.28564 0.28872 0.29744 0.30322 0.30433 0.31301 0.31619 0.32331 0.33360 0.34109 0.34380 0.35736 0.36741 0.37485 0.38600 0.39484 0.41042 0.43419 0.44777 0.45042 0.47285 0.48992 0.49100 0.50233 0.50260 0.52498 0.52829 0.53734 0.55194 0.56615 0.57706 0.58004 0.59098 0.59523 0.61176 0.62191 0.63462 0.65083 0.67173 0.68057 0.72045 0.78031 0.92528 0.95206 0.96436 0.96597 0.97312 0.98833 0.99720 1.00129 1.00653 1.01608 1.02005 1.02701 1.04474 1.05931 1.06663 1.07913 1.08556 1.09379 1.10823 1.11755 1.13290 1.17172 1.17810 1.20658 1.22494 1.24045 1.25812 1.27366 1.28256 1.30299 1.31112 1.31409 1.32911 1.34300 1.35540 1.36346 1.37067 1.37864 1.39073 1.39822 1.40364 1.41590 1.42974 1.43538 1.44443 1.45334 1.46293 1.46601 1.48638 1.49588 1.52162 1.52915 1.55341 1.57167 1.59000 1.60648 1.62745 1.63055 1.64951 1.66353 1.68306 1.68592 1.74036 1.75218 1.76834 1.79276 1.82722 1.84513 1.88486 1.96339 1.97731 2.00228 2.01876 2.02910 2.03754 2.07361 2.11815 2.13712 2.19666 2.21683 2.22343 2.24218 2.27948 2.30068 2.32427 2.35973 2.37034 2.44054 2.45852 2.48588 2.55997 2.57746 2.58757 2.61497 2.62531 2.70049 2.70567 2.73267 2.75284 2.78055 2.79053 2.81675 2.86585 2.86966 3.08782 3.08915 3.09518 3.10444 3.11139 3.12724 3.13751 3.14676 3.15428 3.16100 3.17276 3.21206 3.23051 3.27933 3.29041 3.29788 3.30933 3.31465 3.33184 3.35876 3.52508 3.54490 3.66188 3.68677 3.69268 3.72082 3.73111 3.78585 3.80968 3.81186 3.82762 3.83568 3.83974 3.85943 3.88052 3.88631 3.89516 3.90788 3.91730 3.91932 3.92949 3.94286 3.95225 3.97037 4.09795 4.22110 4.23319 4.36979 4.65246 4.65572 4.95323 4.98867 5.00170 5.00538 5.01990 5.09350 5.14948 5.29226 5.37676 5.39747 5.40200 5.41678 5.46657 5.60819 5.61196 5.64202 5.65773 5.66055 5.69826 5.75064 5.77659 6.31608 6.33438 6.37317 6.40569 6.41607 6.46613 6.51459 6.61798 6.64017 14.56381 49.86400 49.86536 49.88446 49.90533 49.92344 49.93636 49.98274 66.83443 66.84376 66.86511 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 -0.752527 0.541263 0.515997 0.325123 -0.698815 0.350450 -0.907063 0.535423 0.328177 0.453212 -0.743965 0.444762 -0.665816 0.332383 0.331692 -0.746150 0.330142 0.423639 -0.658150 0.375058 0.291021 0.971813 -0.462683 -0.459367 -0.455617 -0.00000 1.5775 7.2916 -1.9431 7.7092 -38.2662 -72.0803 -76.2187 -6.7626 -14.3997 8.1525 23.9222 -9.8919 -14.0303 -6.7626 -14.3997 8.1525 30.8751 65.5283 -7.7946 -29.3180 -33.0053 -50.9694 13.8045 4.4823 27.3464 -14.2903 -1005.3823 -1188.8128 -412.3317 -9.9579 -197.4847 -80.6534 92.9312 -47.4030 9.1398 -434.7374 -362.6271 -253.6252 32.5398 -37.6486 -3.0954 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS12 LAMSABHI 26-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF122 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0742217 RMSD=2.653e-09 Dipole=2.1411789,0.599552,-2.0628217 Quadrupole=-1.0148991,-3.3367331,4.3516322,6.7446564,9.4862074,16.2854142 PG=C01 [X(B1F3H14O7)] 0 0.9419753637 1.3867460275 -1.232844032 0 1.2227017197 1.9561129894 -0.429798488 0 1.6560541095 0.6731681664 -1.3907397587 0 2.5655455338 2.6897155321 0.9838928861 0 0.0787954462 2.1331334643 2.8369290403 0 -0.6371902406 1.6524798662 2.3846279024 0 -1.2141142724 0.1201834141 -0.7803305421 0 0.0597190227 0.8930526707 -1.015745234 0 -0.3477465271 2.90028869 3.2393268835 0 -1.1938491869 -0.6284884867 -1.4114183703 0 1.6463708493 2.8636977583 0.7432811894 0 1.1106719833 2.6198821766 1.5381290225 0 -1.0189311406 -2.0621769172 -2.5181717441 0 -1.7806044489 -2.6566751519 -2.5220443398 0 -0.8281937004 -1.8789266555 -3.4475426617 0 2.6497572466 -0.4899166227 -1.660812592 0 3.4426870608 -0.3935781881 -1.1177121144 0 2.1663528917 -1.2739976811 -1.2964917992 0 1.0822889256 -2.4925187792 -0.698665868 0 0.3812418461 -2.4656181775 -1.3795582487 0 0.6817091723 -2.0247573392 0.0534822456 0 -1.4620409315 -0.326228291 0.5676598368 0 -2.4706136436 -1.313009975 0.6219690157 0 -0.2794394569 -0.8693195704 1.17935453 0 -1.8608516226 0.7944640798 1.3584752407 Gaussian 16 26-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.942,1.3867,-1.2328;1.2227,1.9561,-.4298;1.6561,.6732,-1.3907;2.5655,2.6897,.9839;.0788,2.1331,2.8369;-.6372,1.6525,2.3846;-1.2141,.1202,-.7803;.0597,.8931,-1.0157;-.3477,2.9003,3.2393;-1.1938,-.6285,-1.4114;1.6464,2.8637,.7433;1.1107,2.6199,1.5381;-1.0189,-2.0622,-2.5182;-1.7806,-2.6567,-2.522;-.8282,-1.8789,-3.4475;2.6498,-.4899,-1.6608;3.4427,-.3936,-1.1177;2.1664,-1.274,-1.2965;1.0823,-2.4925,-.6987;.3812,-2.4656,-1.3796;.6817,-2.0248,.0535;-1.462,-.3262,.5677;-2.4706,-1.313,.622;-.2794,-.8693,1.1794;-1.8609,.7945,1.3585; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-BF3/ CONF122 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 797.4880487888 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) -0.0248877144 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.023654 0.000000 1.021779 1.660467 0.000000 3.040992 2.083249 3.245384 0.000000 4.226728 3.465742 4.742618 3.150786 0.000000 3.956069 3.387091 4.524536 3.646290 0.973776 0.000000 2.541195 3.071088 2.986010 4.899062 4.336836 3.563388 0.000000 1.034041 1.681059 1.654465 3.675012 4.047377 3.553161 1.508442 0.000000 4.894334 4.101251 5.514780 3.690338 0.965603 1.539907 4.963590 4.722358 0.000000 2.941905 3.671983 3.133159 5.557071 5.224427 4.463480 0.979384 2.010741 5.898948 0.000000 2.565664 1.542505 3.058195 0.965943 2.715581 3.061980 4.246250 3.081409 3.195010 4.990485 0.000000 3.037659 2.079875 3.558849 1.558432 1.728750 2.169666 4.126546 3.257102 2.258249 4.956063 0.989041 0.000000 4.170407 5.053006 3.988579 6.906042 6.890772 6.162941 2.796585 3.486281 7.630553 1.819605 6.481138 6.550608 0.000000 5.042195 5.888561 4.917146 7.730751 7.424165 6.629604 3.326473 4.272739 8.131810 2.385647 7.271934 7.258550 0.966224 0.000000 4.324697 5.293438 4.112799 7.213015 7.510915 6.820669 3.355502 3.792875 8.233223 2.417251 6.795510 6.989664 0.966277 1.539002 0.000000 2.573235 3.087870 1.553432 4.136619 5.806885 5.635555 4.009610 3.006163 6.670074 3.854181 4.246549 4.719413 4.082443 5.006463 4.149445 0.000000 3.071867 3.304937 2.098702 3.833122 5.774013 5.753098 4.697188 3.620813 6.648363 4.651765 4.159314 4.644645 4.965032 5.863150 5.086727 0.965907 0.000000 2.929626 3.474946 2.015128 4.590265 5.749053 5.474922 3.692929 3.035265 6.657253 3.423572 4.642368 4.930704 3.501394 4.358010 3.736344 0.990552 1.560811 0.000000 3.918384 4.458961 3.290858 5.646823 5.907968 5.444660 3.479418 3.550814 6.828994 3.027116 5.575523 5.580385 2.812636 3.398208 3.403346 2.719025 3.186319 1.737062 0.000000 3.895723 4.600196 3.387809 6.077380 6.246499 5.671422 3.096870 3.393583 7.117477 2.420118 5.874403 5.908238 1.849240 2.452622 2.466475 3.021368 3.705990 2.147902 0.977653 0.000000 3.655233 4.046426 3.211530 5.161469 5.039756 4.549265 2.981637 3.169185 5.955289 2.759206 5.030247 4.894983 3.083339 3.618791 3.815527 3.027830 3.414007 2.142484 0.972107 1.529132 0.000000 3.457657 3.662219 3.815316 5.048824 3.684049 2.810167 1.441468 2.511886 4.334728 2.019911 4.457431 4.029917 3.568224 3.883135 4.351377 4.679719 5.186653 4.187908 3.573515 3.430210 2.782992 0.000000 4.730198 5.043209 5.002528 6.443268 4.825084 3.906730 2.366279 3.735158 5.395277 2.496670 5.865933 5.397462 3.539649 3.488032 4.424786 5.666284 6.232092 5.018314 3.969689 3.669836 3.281296 1.412058 0.000000 3.521418 3.581741 3.568023 4.560578 3.448276 2.817826 2.386022 2.835392 4.296289 2.757943 4.223070 3.773017 3.954928 4.375899 4.767454 4.097644 4.399667 3.503638 2.831261 3.087508 1.877880 1.437938 2.304080 0.000000 3.862845 3.749087 4.465593 4.829625 2.782102 1.812878 2.333970 3.055362 3.203371 3.184650 4.118349 3.492045 4.888519 5.193769 5.595642 5.577753 5.972476 5.248405 4.868076 4.811647 4.014428 1.428422 2.314238 2.302417 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:-.4034,1.6941,-1.1904;-1.3759,1.7398,-.8743;.1737,2.2383,-.5463;-2.9666,2.5158,.2246;-3.4534,-.5652,.6692;-2.7261,-1.1208,.3366;.5051,-.6774,-1.0988;-.0707,.716,-1.1465;-4.2546,-.9419,.2839;1.4771,-.5645,-1.0584;-2.8564,1.8351,-.4518;-3.1149,.9838,-.0197;3.2607,-.2687,-.8526;3.798,-1.0717,-.8404;3.6854,.3179,-1.4923;1.1394,2.9793,.4188;.6432,3.4834,1.0766;1.5629,2.2329,.9135;2.2346,.7645,1.5538;2.7133,.4246,.772;1.4412,.2041,1.5913;.0254,-1.5417,-.0497;.8532,-2.6721,.1256;-.0607,-.8575,1.2121;-1.2955,-1.9753,-.3774; 0.7237287 0.5731118 0.3936692 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= 1.59D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.074221667794 -860.074221668 1 8.572770823775e+02 -3.635560717617e+03 1.120734727455e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415343780 LenY= 1415229770 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 7.7367 160.25 0.0138 0.000 51 52 0.69546 -859.789901990 2 Singlet-A 7.8499 157.94 0.0501 0.000 50 52 0.68303 50 53 0.10393 3 Singlet-A 8.0503 154.01 0.0716 0.000 49 52 0.60013 49 53 -0.34444 4 Singlet-A 8.1526 152.08 0.0243 0.000 46 52 0.48523 46 53 0.24628 47 52 0.33264 48 52 -0.24400 5 Singlet-A 8.2120 150.98 0.1146 0.000 46 52 0.15523 47 52 0.19178 47 53 -0.13154 48 52 0.58581 48 53 -0.18717 48 54 0.13263 6 Singlet-A 8.2435 150.40 0.0433 0.000 46 52 -0.36701 46 53 -0.11259 47 52 0.52914 47 54 0.13806 7 Singlet-A 8.4033 147.54 0.0005 0.000 50 53 0.17424 51 53 0.67273 8 Singlet-A 8.5885 144.36 0.0004 0.000 50 53 0.66384 51 53 -0.16709 9 Singlet-A 8.6924 142.64 0.0226 0.000 49 52 0.35999 49 53 0.57149 49 56 0.10525 10 Singlet-A 8.7322 141.98 0.0071 0.000 50 54 0.13330 51 54 0.68029 11 Singlet-A 8.7744 141.30 0.0174 0.000 45 52 0.64093 46 53 -0.15033 48 53 0.11013 12 Singlet-A 8.8586 139.96 0.0340 0.000 50 52 -0.11034 50 54 0.63298 51 55 -0.18066 13 Singlet-A 8.8772 139.67 0.0090 0.000 45 52 -0.12537 47 52 0.15377 47 53 0.34900 48 52 0.23475 48 53 0.47974 51 55 -0.10597 14 Singlet-A 8.9157 139.06 0.0080 0.000 50 54 0.13745 50 55 0.19986 51 55 0.63710 15 Singlet-A 8.9438 138.63 0.0107 0.000 46 52 -0.18409 46 53 0.22543 47 53 0.47819 48 53 -0.36608 16 Singlet-A 9.0008 137.75 0.0068 0.000 44 52 -0.10756 45 52 0.18483 46 52 -0.20550 46 53 0.53381 47 53 -0.22444 48 53 0.13721 17 Singlet-A 9.0327 137.26 0.0075 0.000 44 52 0.66283 46 53 0.10393 49 54 -0.13471 18 Singlet-A 9.0791 136.56 0.0091 0.000 44 52 0.13610 49 54 0.63825 50 55 -0.11822 19 Singlet-A 9.0900 136.40 0.0066 0.000 50 54 -0.12484 50 55 0.62992 51 55 -0.18003 20 Singlet-A 9.1233 135.90 0.0216 0.000 47 52 0.11927 47 54 -0.35463 47 56 -0.10277 48 52 -0.12824 48 53 0.14135 48 54 0.45650 48 56 0.12420 49 54 0.15861 PT6765.800S Wed Apr 26 10:31:42 2023 -24.64505 -24.64031 -24.63691 -19.17068 -19.14684 -19.13478 -19.13447 -19.13296 -19.12251 -19.11552 -6.85183 -1.19488 -1.15307 -1.14850 -1.07489 -1.03542 -1.02835 -1.02392 -1.01348 -1.00644 -1.00145 -0.57828 -0.57190 -0.56914 -0.54827 -0.54345 -0.53978 -0.53863 -0.53584 -0.52001 -0.49655 -0.49304 -0.44807 -0.43730 -0.42750 -0.41726 -0.41230 -0.40733 -0.40570 -0.39610 -0.39125 -0.38434 -0.37958 -0.36707 -0.35825 -0.34097 -0.33628 -0.33557 -0.33113 -0.32383 -0.32001 -0.00445 0.01476 0.02601 0.03603 0.05798 0.06739 0.08104 0.09342 0.10392 0.10615 0.11681 0.13198 0.13336 0.13937 0.14558 0.14861 0.15596 0.15932 0.16426 0.17316 0.17777 0.18197 0.19811 0.19952 0.20455 0.21011 0.21545 0.22073 0.23024 0.23592 0.24165 0.24945 0.25444 0.25940 0.26533 0.26918 0.27525 0.27812 0.28564 0.28872 0.29744 0.30322 0.30433 0.31301 0.31619 0.32331 0.33360 0.34109 0.34380 0.35736 0.36741 0.37485 0.38600 0.39484 0.41042 0.43419 0.44777 0.45042 0.47285 0.48992 0.49100 0.50233 0.50260 0.52498 0.52829 0.53734 0.55194 0.56615 0.57706 0.58004 0.59098 0.59523 0.61176 0.62191 0.63462 0.65083 0.67173 0.68057 0.72045 0.78031 0.92528 0.95206 0.96436 0.96597 0.97312 0.98833 0.99720 1.00129 1.00653 1.01608 1.02005 1.02701 1.04474 1.05931 1.06663 1.07913 1.08556 1.09379 1.10823 1.11755 1.13290 1.17172 1.17810 1.20658 1.22494 1.24045 1.25812 1.27366 1.28256 1.30299 1.31112 1.31409 1.32911 1.34300 1.35540 1.36346 1.37067 1.37864 1.39073 1.39822 1.40364 1.41590 1.42974 1.43538 1.44443 1.45334 1.46293 1.46601 1.48638 1.49588 1.52162 1.52915 1.55341 1.57167 1.59000 1.60648 1.62745 1.63055 1.64951 1.66353 1.68306 1.68592 1.74036 1.75218 1.76834 1.79276 1.82722 1.84513 1.88486 1.96339 1.97731 2.00228 2.01876 2.02910 2.03754 2.07361 2.11815 2.13712 2.19666 2.21683 2.22343 2.24218 2.27948 2.30068 2.32427 2.35973 2.37034 2.44054 2.45852 2.48588 2.55997 2.57746 2.58757 2.61497 2.62531 2.70049 2.70567 2.73267 2.75284 2.78055 2.79053 2.81675 2.86585 2.86966 3.08782 3.08915 3.09518 3.10444 3.11139 3.12724 3.13751 3.14676 3.15428 3.16100 3.17276 3.21206 3.23051 3.27933 3.29041 3.29788 3.30933 3.31465 3.33184 3.35876 3.52508 3.54490 3.66188 3.68677 3.69268 3.72082 3.73111 3.78585 3.80968 3.81186 3.82762 3.83568 3.83974 3.85943 3.88052 3.88631 3.89516 3.90788 3.91730 3.91932 3.92949 3.94286 3.95225 3.97037 4.09795 4.22110 4.23319 4.36979 4.65246 4.65572 4.95323 4.98867 5.00170 5.00538 5.01990 5.09350 5.14948 5.29226 5.37676 5.39747 5.40200 5.41678 5.46657 5.60819 5.61196 5.64202 5.65773 5.66055 5.69826 5.75064 5.77659 6.31608 6.33438 6.37317 6.40569 6.41607 6.46613 6.51459 6.61798 6.64017 14.56381 49.86400 49.86536 49.88446 49.90533 49.92344 49.93636 49.98274 66.83443 66.84376 66.86511 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 -0.752527 0.541263 0.515997 0.325123 -0.698815 0.350450 -0.907063 0.535423 0.328177 0.453212 -0.743965 0.444762 -0.665816 0.332383 0.331692 -0.746150 0.330142 0.423639 -0.658150 0.375058 0.291021 0.971813 -0.462683 -0.459367 -0.455617 -0.00000 1.5775 7.2916 -1.9431 7.7092 -38.2662 -72.0803 -76.2187 -6.7626 -14.3997 8.1525 23.9222 -9.8919 -14.0303 -6.7626 -14.3997 8.1525 30.8751 65.5283 -7.7946 -29.3180 -33.0053 -50.9694 13.8045 4.4823 27.3464 -14.2903 -1005.3823 -1188.8128 -412.3317 -9.9579 -197.4847 -80.6534 92.9312 -47.4030 9.1398 -434.7374 -362.6271 -253.6252 32.5398 -37.6486 -3.0954 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS12 LAMSABHI 26-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF122 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0742217 RMSD=2.652e-09 PG=C01 [X(B1F3H14O7)] 0 0.9419753637 1.3867460275 -1.232844032 0 1.2227017197 1.9561129894 -0.429798488 0 1.6560541095 0.6731681664 -1.3907397587 0 2.5655455338 2.6897155321 0.9838928861 0 0.0787954462 2.1331334643 2.8369290403 0 -0.6371902406 1.6524798662 2.3846279024 0 -1.2141142724 0.1201834141 -0.7803305421 0 0.0597190227 0.8930526707 -1.015745234 0 -0.3477465271 2.90028869 3.2393268835 0 -1.1938491869 -0.6284884867 -1.4114183703 0 1.6463708493 2.8636977583 0.7432811894 0 1.1106719833 2.6198821766 1.5381290225 0 -1.0189311406 -2.0621769172 -2.5181717441 0 -1.7806044489 -2.6566751519 -2.5220443398 0 -0.8281937004 -1.8789266555 -3.4475426617 0 2.6497572466 -0.4899166227 -1.660812592 0 3.4426870608 -0.3935781881 -1.1177121144 0 2.1663528917 -1.2739976811 -1.2964917992 0 1.0822889256 -2.4925187792 -0.698665868 0 0.3812418461 -2.4656181775 -1.3795582487 0 0.6817091723 -2.0247573392 0.0534822456 0 -1.4620409315 -0.326228291 0.5676598368 0 -2.4706136436 -1.313009975 0.6219690157 0 -0.2794394569 -0.8693195704 1.17935453 0 -1.8608516226 0.7944640798 1.3584752407 Gaussian 16 26-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.942,1.3867,-1.2328;1.2227,1.9561,-.4298;1.6561,.6732,-1.3907;2.5655,2.6897,.9839;.0788,2.1331,2.8369;-.6372,1.6525,2.3846;-1.2141,.1202,-.7803;.0597,.8931,-1.0157;-.3477,2.9003,3.2393;-1.1938,-.6285,-1.4114;1.6464,2.8637,.7433;1.1107,2.6199,1.5381;-1.0189,-2.0622,-2.5182;-1.7806,-2.6567,-2.522;-.8282,-1.8789,-3.4475;2.6498,-.4899,-1.6608;3.4427,-.3936,-1.1177;2.1664,-1.274,-1.2965;1.0823,-2.4925,-.6987;.3812,-2.4656,-1.3796;.6817,-2.0248,.0535;-1.462,-.3262,.5677;-2.4706,-1.313,.622;-.2794,-.8693,1.1794;-1.8609,.7945,1.3585; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-BF3/ CONF122 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 797.4880487888 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) -0.0248877144 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.023654 0.000000 1.021779 1.660467 0.000000 3.040992 2.083249 3.245384 0.000000 4.226728 3.465742 4.742618 3.150786 0.000000 3.956069 3.387091 4.524536 3.646290 0.973776 0.000000 2.541195 3.071088 2.986010 4.899062 4.336836 3.563388 0.000000 1.034041 1.681059 1.654465 3.675012 4.047377 3.553161 1.508442 0.000000 4.894334 4.101251 5.514780 3.690338 0.965603 1.539907 4.963590 4.722358 0.000000 2.941905 3.671983 3.133159 5.557071 5.224427 4.463480 0.979384 2.010741 5.898948 0.000000 2.565664 1.542505 3.058195 0.965943 2.715581 3.061980 4.246250 3.081409 3.195010 4.990485 0.000000 3.037659 2.079875 3.558849 1.558432 1.728750 2.169666 4.126546 3.257102 2.258249 4.956063 0.989041 0.000000 4.170407 5.053006 3.988579 6.906042 6.890772 6.162941 2.796585 3.486281 7.630553 1.819605 6.481138 6.550608 0.000000 5.042195 5.888561 4.917146 7.730751 7.424165 6.629604 3.326473 4.272739 8.131810 2.385647 7.271934 7.258550 0.966224 0.000000 4.324697 5.293438 4.112799 7.213015 7.510915 6.820669 3.355502 3.792875 8.233223 2.417251 6.795510 6.989664 0.966277 1.539002 0.000000 2.573235 3.087870 1.553432 4.136619 5.806885 5.635555 4.009610 3.006163 6.670074 3.854181 4.246549 4.719413 4.082443 5.006463 4.149445 0.000000 3.071867 3.304937 2.098702 3.833122 5.774013 5.753098 4.697188 3.620813 6.648363 4.651765 4.159314 4.644645 4.965032 5.863150 5.086727 0.965907 0.000000 2.929626 3.474946 2.015128 4.590265 5.749053 5.474922 3.692929 3.035265 6.657253 3.423572 4.642368 4.930704 3.501394 4.358010 3.736344 0.990552 1.560811 0.000000 3.918384 4.458961 3.290858 5.646823 5.907968 5.444660 3.479418 3.550814 6.828994 3.027116 5.575523 5.580385 2.812636 3.398208 3.403346 2.719025 3.186319 1.737062 0.000000 3.895723 4.600196 3.387809 6.077380 6.246499 5.671422 3.096870 3.393583 7.117477 2.420118 5.874403 5.908238 1.849240 2.452622 2.466475 3.021368 3.705990 2.147902 0.977653 0.000000 3.655233 4.046426 3.211530 5.161469 5.039756 4.549265 2.981637 3.169185 5.955289 2.759206 5.030247 4.894983 3.083339 3.618791 3.815527 3.027830 3.414007 2.142484 0.972107 1.529132 0.000000 3.457657 3.662219 3.815316 5.048824 3.684049 2.810167 1.441468 2.511886 4.334728 2.019911 4.457431 4.029917 3.568224 3.883135 4.351377 4.679719 5.186653 4.187908 3.573515 3.430210 2.782992 0.000000 4.730198 5.043209 5.002528 6.443268 4.825084 3.906730 2.366279 3.735158 5.395277 2.496670 5.865933 5.397462 3.539649 3.488032 4.424786 5.666284 6.232092 5.018314 3.969689 3.669836 3.281296 1.412058 0.000000 3.521418 3.581741 3.568023 4.560578 3.448276 2.817826 2.386022 2.835392 4.296289 2.757943 4.223070 3.773017 3.954928 4.375899 4.767454 4.097644 4.399667 3.503638 2.831261 3.087508 1.877880 1.437938 2.304080 0.000000 3.862845 3.749087 4.465593 4.829625 2.782102 1.812878 2.333970 3.055362 3.203371 3.184650 4.118349 3.492045 4.888519 5.193769 5.595642 5.577753 5.972476 5.248405 4.868076 4.811647 4.014428 1.428422 2.314238 2.302417 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:-.4034,1.6941,-1.1904;-1.3759,1.7398,-.8743;.1737,2.2383,-.5463;-2.9666,2.5158,.2246;-3.4534,-.5652,.6692;-2.7261,-1.1208,.3366;.5051,-.6774,-1.0988;-.0707,.716,-1.1465;-4.2546,-.9419,.2839;1.4771,-.5645,-1.0584;-2.8564,1.8351,-.4518;-3.1149,.9838,-.0197;3.2607,-.2687,-.8526;3.798,-1.0717,-.8404;3.6854,.3179,-1.4923;1.1394,2.9793,.4188;.6432,3.4834,1.0766;1.5629,2.2329,.9135;2.2346,.7645,1.5538;2.7133,.4246,.772;1.4412,.2041,1.5913;.0254,-1.5417,-.0497;.8532,-2.6721,.1256;-.0607,-.8575,1.2121;-1.2955,-1.9753,-.3774; 0.7237287 0.5731118 0.3936692 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= 4.60D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 621 621 621 621 621 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.079643370198 -860.114179834486 -0.034536464288 -860.114334992094 -0.000155157609 -860.114489845841 -0.000154853746 -860.114497760379 -0.000007914538 -860.114498603559 -0.000000843180 -860.114498622710 -0.000000019152 -860.114498631322 -0.000000008612 -860.114498631331 -0.000000000009 -860.114498631388 -0.000000000058 -860.114498631 10 8.571639832134e+02 -3.635806450426e+03 1.121053282465e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414795384 LenY= 1414409122 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. PT3480.800S Wed Apr 26 10:38:58 2023 -24.64324 -24.63835 -24.63504 -19.17005 -19.14648 -19.13451 -19.13417 -19.13261 -19.12227 -19.11362 -6.84175 -1.19120 -1.15018 -1.14550 -1.07379 -1.03451 -1.02725 -1.02275 -1.01230 -1.00520 -0.99888 -0.57611 -0.57019 -0.56729 -0.54728 -0.54216 -0.53852 -0.53723 -0.53405 -0.51749 -0.49371 -0.49016 -0.44733 -0.43690 -0.42674 -0.41613 -0.41180 -0.40725 -0.40506 -0.39565 -0.39096 -0.38364 -0.37902 -0.36624 -0.35727 -0.34117 -0.33640 -0.33571 -0.33127 -0.32387 -0.31950 -0.00499 0.01409 0.02538 0.03514 0.05599 0.06609 0.07833 0.09133 0.10199 0.10310 0.11515 0.12859 0.13143 0.13709 0.14314 0.14612 0.15404 0.15692 0.16163 0.16969 0.17494 0.17988 0.19352 0.19630 0.19979 0.20660 0.21144 0.21465 0.22494 0.23051 0.23689 0.24172 0.24504 0.25057 0.25593 0.26086 0.26948 0.27126 0.27964 0.28407 0.28747 0.29062 0.29630 0.30102 0.30920 0.31432 0.31519 0.32640 0.33195 0.34889 0.35513 0.36774 0.37947 0.38693 0.39576 0.41726 0.42039 0.42461 0.43535 0.44722 0.45281 0.46907 0.48106 0.48610 0.49298 0.50719 0.50874 0.51809 0.52375 0.53848 0.54076 0.54617 0.55644 0.56433 0.57032 0.57945 0.58839 0.60905 0.61354 0.62104 0.62965 0.63617 0.64631 0.65230 0.66867 0.67207 0.69019 0.69934 0.70371 0.70985 0.71614 0.73607 0.75032 0.76746 0.78413 0.78777 0.80600 0.81637 0.82944 0.83725 0.84558 0.86366 0.87103 0.87349 0.88617 0.89150 0.90368 0.91071 0.91302 0.93696 0.94582 0.95144 0.95170 0.95952 0.97496 0.98801 0.99544 1.00879 1.01264 1.02264 1.03313 1.04312 1.05143 1.05554 1.06420 1.07242 1.08583 1.09346 1.10441 1.10937 1.11315 1.12198 1.12878 1.13764 1.14576 1.15357 1.16525 1.17126 1.18507 1.18751 1.19220 1.21208 1.21361 1.22234 1.23240 1.24330 1.24914 1.26472 1.26968 1.28130 1.29685 1.30222 1.31394 1.32352 1.33716 1.34366 1.35344 1.35612 1.35793 1.38200 1.38713 1.39215 1.39929 1.40335 1.40782 1.42439 1.43747 1.45171 1.46545 1.46940 1.48209 1.50199 1.51417 1.52406 1.53210 1.54259 1.54617 1.56210 1.56731 1.57767 1.58413 1.59325 1.60609 1.60980 1.62149 1.65111 1.65799 1.68330 1.69018 1.70347 1.71649 1.73936 1.74544 1.75041 1.75964 1.78356 1.79969 1.81925 1.84108 1.88050 1.88793 1.90486 1.92597 1.97289 1.98801 2.00746 2.03329 2.05131 2.05996 2.11340 2.14997 2.21134 2.24629 2.25608 2.26084 2.26529 2.28639 2.30627 2.31882 2.35905 2.37739 2.41500 2.52836 2.58399 2.59223 2.67818 2.68828 2.69774 2.72158 2.73851 2.75664 2.76529 2.79084 2.79457 2.81664 2.84006 2.85257 2.87967 2.90229 2.93858 2.94558 2.98297 3.01438 3.09273 3.13295 3.13712 3.15162 3.17345 3.18666 3.20499 3.22114 3.24013 3.26161 3.27597 3.29761 3.31229 3.32594 3.34299 3.34610 3.36742 3.37937 3.39788 3.41013 3.42200 3.43421 3.45113 3.46222 3.46317 3.48452 3.48696 3.49279 3.51025 3.53043 3.55715 3.57951 3.61800 3.62229 3.65911 3.70802 3.73174 3.77933 3.78550 3.79393 3.83895 3.91004 3.96290 3.97768 3.99096 4.00951 4.02218 4.02940 4.03263 4.06288 4.09194 4.10780 4.12547 4.14597 4.16476 4.20905 4.23034 4.23572 4.27968 4.30036 4.31839 4.32244 4.33683 4.36409 4.40772 4.47546 4.56973 4.61579 4.63755 4.63952 4.64885 4.67845 4.68192 4.68898 4.69791 4.71003 4.72582 4.73487 4.74662 4.76495 4.78967 4.80496 4.81257 4.82935 4.85374 4.86950 4.89242 4.90307 4.90597 4.92371 4.93486 4.95131 4.97565 4.98888 5.02629 5.03741 5.04534 5.05532 5.06694 5.08879 5.09122 5.09742 5.12553 5.15734 5.16482 5.17838 5.19272 5.20191 5.23467 5.23526 5.27495 5.27631 5.29596 5.29990 5.31075 5.32081 5.33770 5.35341 5.36463 5.37829 5.39371 5.40305 5.43117 5.43595 5.44398 5.45755 5.47254 5.48267 5.48530 5.49742 5.53666 5.54664 5.56436 5.56981 5.57827 5.58903 5.59670 5.60444 5.60705 5.64519 5.66006 5.68313 5.70419 5.71325 5.73469 5.75506 5.76239 5.78280 5.80443 5.84153 5.86458 5.88557 5.92443 5.94892 5.97625 6.11881 6.38792 6.46123 6.48286 6.50682 6.54197 6.59272 6.65513 6.65703 6.65899 6.69046 6.69946 6.71516 6.73308 6.74712 6.76598 6.79082 6.81647 6.86153 6.87563 6.92065 6.93816 6.94590 6.96442 6.98779 6.99002 6.99484 7.00845 7.03238 7.04065 7.05673 7.07914 7.09290 7.12701 7.13096 7.16674 7.22600 7.34054 7.37517 7.38591 7.42846 7.44812 7.65488 8.04979 8.07509 14.37558 14.37950 14.38764 14.38846 14.39393 14.40457 14.40625 14.41634 14.41812 14.42494 14.42545 14.42854 14.43889 14.44629 14.45564 14.45922 14.46788 14.48474 14.50435 14.54442 14.57091 14.66443 14.66942 14.67292 14.67739 14.69030 14.69731 14.84995 14.87813 14.97561 15.04015 15.04331 15.06869 15.07179 15.09284 16.01420 19.35741 19.35912 19.36991 19.37415 19.37850 19.38741 19.41984 19.43379 19.45102 19.47341 19.52340 19.55185 19.58394 19.62816 19.63274 49.99686 49.99795 50.01467 50.02352 50.05201 50.06082 50.18899 66.98698 67.05935 67.07453 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 -0.962457 0.637760 0.614238 0.297111 -0.742877 0.400568 -1.170595 0.736866 0.302275 0.463423 -0.814243 0.519320 -0.592947 0.290926 0.293155 -0.831756 0.299545 0.518081 -0.768242 0.424325 0.319560 1.184171 -0.434536 -0.511310 -0.472363 -0.00000 1.5501 7.4119 -1.9813 7.8271 -38.0333 -71.3110 -75.3465 -6.5790 -14.0525 7.7805 23.5303 -9.7474 -13.7829 -6.5790 -14.0525 7.7805 29.9153 66.4354 -7.4457 -28.3257 -31.0036 -49.6313 13.2160 5.0670 25.9482 -13.6740 -1006.8383 -1178.8231 -408.0094 -10.5454 -193.2117 -78.2340 89.7632 -45.3165 8.2948 -431.9760 -358.0458 -251.9087 31.0765 -36.4778 -2.8061 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS12 LAMSABHI 26-Apr-2023 0 Single Point 7H2O-BF3/ CONF122 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1144986 RMSD=2.675e-09 Dipole=2.1775115,0.6270801,-2.0852167 Quadrupole=-1.164457,-3.173604,4.338061,6.6435517,9.2105232,15.9446633 PG=C01 [X(B1F3H14O7)] 0 0.9419753637 1.3867460275 -1.232844032 0 1.2227017197 1.9561129894 -0.429798488 0 1.6560541095 0.6731681664 -1.3907397587 0 2.5655455338 2.6897155321 0.9838928861 0 0.0787954462 2.1331334643 2.8369290403 0 -0.6371902406 1.6524798662 2.3846279024 0 -1.2141142724 0.1201834141 -0.7803305421 0 0.0597190227 0.8930526707 -1.015745234 0 -0.3477465271 2.90028869 3.2393268835 0 -1.1938491869 -0.6284884867 -1.4114183703 0 1.6463708493 2.8636977583 0.7432811894 0 1.1106719833 2.6198821766 1.5381290225 0 -1.0189311406 -2.0621769172 -2.5181717441 0 -1.7806044489 -2.6566751519 -2.5220443398 0 -0.8281937004 -1.8789266555 -3.4475426617 0 2.6497572466 -0.4899166227 -1.660812592 0 3.4426870608 -0.3935781881 -1.1177121144 0 2.1663528917 -1.2739976811 -1.2964917992 0 1.0822889256 -2.4925187792 -0.698665868 0 0.3812418461 -2.4656181775 -1.3795582487 0 0.6817091723 -2.0247573392 0.0534822456 0 -1.4620409315 -0.326228291 0.5676598368 0 -2.4706136436 -1.313009975 0.6219690157 0 -0.2794394569 -0.8693195704 1.17935453 0 -1.8608516226 0.7944640798 1.3584752407