Gaussian 16 GINC-CIBELES2-131 LAMSABHI Optimization 5H2O-BF3/ CONF31 water EM64L-G16RevC.01 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 19 19 41 41 258 (5D, 7F) 6-311+G(d,p) 51 51 C1[X(BF3H10O5)] C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 147.8032096 0 1 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.5434,.4095,-.4981;.2659,.6642,2.1563;.0945,1.5844,1.9249;-2.1446,-.5287,2.3354;-2.5721,-.2386,1.5227;-.6275,.2585,2.2743;-1.9179,-1.449,2.162;1.171,-.3836,.0499;.8137,.0259,.9314;-.1209,3.1197,-.3535;-.4249,3.7691,-.9955;-.7986,2.4351,-.3666;1.9776,1.6587,-1.2017;2.7644,1.9844,-.7503;1.2545,2.2805,-.9426;.1579,-1.2409,-.6722;-.3048,-2.1846,.2348;-.8969,-.4548,-1.1254;.8056,-1.8464,-1.7377; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071281/Gau-13600.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071281/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/water/CONF31 #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 5H2O-BF3/ CONF31 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 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 (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 1 1 2 2 2 4 4 4 8 8 10 10 10 13 13 16 16 16 8 13 3 6 9 5 6 7 9 16 11 12 15 14 15 17 18 19 1.0335 1.498 0.9642 0.9882 1.486 0.963 1.7103 0.9635 1.0355 1.5108 0.9624 0.9634 1.7156 0.9637 0.9882 1.3883 1.3914 1.3862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 5 5 6 1 1 9 11 11 12 1 1 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 6 7 7 9 16 16 12 15 15 14 15 15 17 18 19 18 19 19 105.0562 106.1189 104.7948 102.9951 103.9025 102.9667 105.7919 115.0647 113.5736 104.3727 110.747 102.2227 107.3648 100.9203 105.1889 107.278 110.0895 107.5761 110.1304 111.1554 110.5241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A22 A23 A24 A25 A26 A27 A28 A29 8 2 2 10 8 2 2 10 1 6 9 15 1 6 9 15 13 4 8 13 13 4 8 13 3 12 10 2 3 12 10 2 -1 -1 -1 -1 -2 -2 -2 -2 173.6827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.0844 177.2971 171.1444 181.7755 174.4317 180.8629 174.9785 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 3 9 9 3 3 6 6 9 9 16 16 1 1 1 9 9 9 11 11 12 12 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 8 10 10 10 10 4 4 4 4 8 8 8 8 13 13 13 13 16 16 16 16 16 16 13 13 13 13 5 7 5 7 1 16 1 16 14 15 14 15 17 18 19 17 18 19 1 14 1 14 48.1269 155.2274 -62.5091 44.5914 22.7289 -103.3622 133.1382 7.0471 70.2656 -38.6479 -165.6963 85.3902 -175.5987 -55.7617 64.7323 -53.4674 66.3696 -173.1364 -145.5605 104.584 -35.3825 -145.238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 267 A 258 A 404 267 555.2899797903 19 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= 258 RedAO= T EigKep= 1.90D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Berny optimization. local minimum Step number 66 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00121 0.00422 0.00575 0.00728 0.01331 0.01654 0.01975 0.02232 0.02733 0.02786 0.03201 0.03406 0.03829 0.04552 0.05041 0.05202 0.06222 0.06502 0.07202 0.07756 0.07956 0.08710 0.09300 0.10498 0.11778 0.12368 0.12548 0.13147 0.14664 0.15722 0.17028 0.23241 0.25545 0.27770 0.35683 0.38208 0.42315 0.43622 0.45755 0.48382 0.49849 0.51348 0.54327 0.54809 0.55015 0.55077 0.55817 0.58021 0.77921 1.49622 -8.88586944e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.93715 2.91039 1.82581 1.86398 2.89575 1.82497 3.35024 1.83515 1.94056 2.83266 1.82504 1.83605 3.33909 1.82554 1.86435 2.65821 2.67451 2.63021 1.84498 1.91446 1.79014 1.95639 1.83137 1.66615 1.89928 1.98927 1.99937 1.83184 1.95663 1.69048 1.94000 1.76947 1.85023 1.88311 1.92263 1.88687 1.90585 1.94140 1.92356 3.16806 3.01175 3.17928 2.94954 3.23132 2.90674 3.17947 2.95806 0.01818 1.88403 -1.95281 -0.08696 0.83926 -1.42389 2.79150 0.52835 0.41752 -1.53834 2.65468 0.69881 3.02706 -1.17712 0.92570 -1.05255 1.02646 3.12928 -2.03853 2.26025 -0.16995 -2.15436 0.00000 -0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00005 0.00003 0.00000 0.00004 -0.00007 0.00000 0.00002 -0.00004 -0.00000 0.00004 -0.00004 -0.00001 -0.00008 0.00007 0.00004 -0.00004 0.00000 -0.00003 -0.00001 -0.00003 0.00002 0.00002 0.00002 -0.00000 -0.00008 -0.00003 0.00000 -0.00000 0.00001 0.00007 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00003 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00006 0.00000 0.00001 0.00014 0.00000 0.00008 0.00000 -0.00006 0.00004 -0.00000 -0.00001 -0.00004 0.00001 0.00001 -0.00004 -0.00004 0.00006 -0.00005 0.00020 0.00002 -0.00019 0.00000 -0.00005 0.00003 0.00004 -0.00003 -0.00001 -0.00038 0.00025 0.00039 -0.00003 0.00004 -0.00002 0.00005 -0.00007 0.00000 0.00003 -0.00000 0.00013 -0.00025 -0.00005 0.00012 0.00003 0.00057 0.00022 -0.00019 0.00038 0.00031 0.00020 0.00014 -0.00011 -0.00013 -0.00012 -0.00014 0.00017 -0.00002 0.00021 0.00003 -0.00003 -0.00001 -0.00003 0.00002 0.00004 0.00003 -0.00014 -0.00060 -0.00010 -0.00057 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00006 0.00000 0.00001 0.00014 0.00000 0.00008 0.00000 -0.00006 0.00004 -0.00000 -0.00001 -0.00004 0.00001 0.00001 -0.00004 -0.00004 0.00006 -0.00005 0.00020 0.00002 -0.00019 0.00000 -0.00005 0.00003 0.00004 -0.00003 -0.00001 -0.00038 0.00025 0.00039 -0.00003 0.00004 -0.00002 0.00005 -0.00007 0.00000 0.00003 -0.00000 0.00013 -0.00025 -0.00005 0.00012 0.00003 0.00057 0.00022 -0.00019 0.00038 0.00031 0.00020 0.00014 -0.00011 -0.00013 -0.00012 -0.00014 0.00017 -0.00002 0.00021 0.00003 -0.00003 -0.00001 -0.00003 0.00002 0.00004 0.00003 -0.00014 -0.00060 -0.00010 -0.00057 1.93717 2.91033 1.82581 1.86399 2.89589 1.82498 3.35032 1.83515 1.94050 2.83270 1.82504 1.83605 3.33906 1.82554 1.86436 2.65816 2.67447 2.63027 1.84493 1.91466 1.79017 1.95620 1.83138 1.66610 1.89931 1.98932 1.99934 1.83183 1.95625 1.69073 1.94038 1.76944 1.85027 1.88309 1.92268 1.88681 1.90585 1.94143 1.92355 3.16819 3.01150 3.17923 2.94966 3.23135 2.90731 3.17969 2.95787 0.01856 1.88434 -1.95260 -0.08683 0.83916 -1.42402 2.79138 0.52821 0.41769 -1.53836 2.65489 0.69884 3.02703 -1.17713 0.92568 -1.05253 1.02650 3.12930 -2.03866 2.25965 -0.17006 -2.15493 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000027 0.001574 0.000461 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.180810e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 4 4 4 8 8 10 10 10 13 13 16 16 16 8 13 3 6 9 5 6 7 9 16 11 12 15 14 15 17 18 19 1.0251 1.5401 0.9662 0.9864 1.5324 0.9657 1.7729 0.9711 1.0269 1.499 0.9658 0.9716 1.767 0.966 0.9866 1.4067 1.4153 1.3918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 3 3 6 5 5 6 1 1 9 11 11 12 1 1 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 6 7 7 9 16 16 12 15 15 14 15 15 17 18 19 18 19 19 105.7095 109.6905 102.5677 112.0927 104.9299 95.4634 108.8205 113.9771 114.5557 104.9566 112.1069 96.8573 111.1535 101.3833 106.0105 107.8942 110.1588 108.1099 109.1972 111.2339 110.2116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A22 A23 A24 A25 A26 A27 A28 8 2 2 10 8 2 2 1 6 9 15 1 6 9 13 4 8 13 13 4 8 3 12 10 2 3 12 10 -1 -1 -1 -1 -2 -2 -2 181.5168 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 172.5605 182.1591 168.9962 185.1411 166.5439 182.1704 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3 3 9 9 3 3 6 6 9 9 16 16 1 1 1 9 9 9 11 11 12 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 8 10 10 10 4 4 4 4 8 8 8 8 13 13 13 13 16 16 16 16 16 16 13 13 13 5 7 5 7 1 16 1 16 14 15 14 15 17 18 19 17 18 19 1 14 1 1.0419 107.9469 -111.8876 -4.9826 48.0862 -81.5827 159.9409 30.2721 23.9223 -88.1404 152.1018 40.0391 173.4378 -67.4437 53.0389 -60.3068 58.8117 179.2943 -116.799 129.503 -9.7376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0177725746 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.5434,.4095,-.4981;.2659,.6642,2.1563;.0945,1.5844,1.9249;-2.1446,-.5287,2.3354;-2.5721,-.2386,1.5227;-.6275,.2585,2.2743;-1.9179,-1.449,2.1619;1.171,-.3836,.0499;.8137,.0259,.9314;-.1209,3.1197,-.3536;-.4248,3.769,-.9955;-.7986,2.4351,-.3666;1.9776,1.6587,-1.2017;2.7644,1.9843,-.7503;1.2545,2.2805,-.9426;.1579,-1.2409,-.6722;-.3048,-2.1847,.2348;-.8969,-.4548,-1.1254;.8056,-1.8464,-1.7377; 0.000000 2.956804 0.000000 3.057850 0.964228 0.000000 4.744522 2.695490 3.106058 0.000000 4.630400 3.044726 3.255091 0.963006 0.000000 3.524407 0.988248 1.549655 1.710298 2.143181 0.000000 4.744448 3.038784 3.647911 0.963544 1.517132 2.143148 0.000000 1.033476 2.520730 2.923626 4.029630 4.025006 2.931657 3.890560 0.000000 1.650103 1.485965 1.983284 3.321304 3.447245 1.983611 3.339347 1.035511 0.000000 3.183654 3.532476 2.755847 4.963567 4.561425 3.917712 5.516288 3.755655 3.477942 0.000000 3.925250 4.477830 3.683867 5.702935 5.197402 4.801697 6.279025 4.569918 4.388390 0.962359 0.000000 3.099206 3.261054 2.602384 4.230498 3.723347 3.426547 4.767847 3.463810 3.176278 0.963414 1.521378 0.000000 1.498021 3.898098 3.650623 5.855669 5.632201 4.563923 6.012172 2.527505 2.927539 2.693975 3.204334 3.001246 0.000000 2.008616 4.053883 3.800674 6.319485 6.211759 4.861245 6.495563 2.964222 3.235516 3.125906 3.662839 3.611838 0.963711 0.000000 1.944596 3.632243 3.170620 5.494687 5.202550 4.240148 5.797512 2.844207 2.964657 1.715558 2.244766 2.138022 0.988185 1.550572 0.000000 2.161830 3.411925 3.838096 3.854172 3.643505 3.398011 3.519139 1.510798 2.146188 4.381058 5.054033 3.810633 3.463974 4.147479 3.698032 0.000000 3.268446 3.483401 4.149942 3.246513 3.253700 3.198863 2.618596 2.335789 2.573538 5.340052 6.080671 4.684832 4.695151 5.269828 4.873942 1.388329 0.000000 2.663760 3.657059 3.800760 3.679653 3.140966 3.484152 3.582943 2.379642 2.718069 3.738312 4.252120 2.989455 3.568703 4.415335 3.484806 1.391422 2.278853 0.000000 2.677715 4.664500 5.068591 5.199059 4.962246 4.751841 4.773040 2.338528 3.260274 5.237966 5.796378 4.773295 3.734546 4.414336 4.226674 1.386152 2.288652 2.282521 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.128,-.8259,-.7892;.0706,1.8319,-1.281;-.7109,2.2027,-.855;2.153,2.4139,.3284;1.8199,2.1454,1.1912;.8286,2.1044,-.7085;2.7777,1.7185,.0948;-.1203,-.6592,-.9467;-.025,.3591,-1.1086;-2.6687,1.3863,.9043;-3.301,1.3729,1.6297;-1.8092,1.3255,1.3352;-2.5983,-.9035,-.5132;-3.0561,-.7476,-1.3469;-2.7335,-.079,.0145;.7925,-1.187,.1353;2.084,-.791,-.1853;.4234,-.6623,1.37;.6798,-2.5685,.141; 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0.000000 3.071648 0.000000 3.345547 0.966177 0.000000 4.760913 2.738451 3.227830 0.000000 5.310463 3.272564 3.517146 0.965735 0.000000 3.647683 0.986377 1.556443 1.772872 2.315944 0.000000 4.252351 2.915690 3.459011 0.971119 1.535891 2.100949 0.000000 1.025094 2.558488 3.036319 3.830264 4.435761 2.920841 3.276370 0.000000 1.668692 1.532363 2.068655 3.220544 3.828312 1.994707 2.901228 1.026900 0.000000 3.181057 5.060561 4.731959 6.417777 6.517947 5.495217 5.906891 3.755317 4.120503 0.000000 3.799836 5.930026 5.654767 7.109906 7.196527 6.318360 6.516838 4.374567 4.880587 0.965767 0.000000 2.873658 4.541764 4.291630 5.588522 5.667533 4.839404 5.032328 3.203928 3.569280 0.971598 1.536572 0.000000 1.540113 4.247163 4.283871 6.214963 6.693107 4.963885 5.737844 2.563023 3.074647 2.731934 3.242714 2.923446 0.000000 2.092598 4.211099 4.154608 6.495546 6.979012 5.051869 6.146479 3.068633 3.316501 3.216399 3.831948 3.522413 0.966032 0.000000 1.986217 4.479003 4.351727 6.301224 6.648343 5.123296 5.807772 2.898354 3.368022 1.766971 2.310696 2.115691 0.986572 1.559576 0.000000 2.132278 3.446493 3.820785 3.723384 4.142688 3.436829 2.915350 1.498979 2.140294 3.624908 4.045108 2.818585 3.403262 4.127341 3.392968 0.000000 3.266851 3.574962 4.129379 2.852431 3.332030 3.207571 1.910033 2.349764 2.643014 4.942491 5.361166 4.066940 4.692420 5.340008 4.765474 1.406663 0.000000 2.731950 3.644066 3.669974 3.920516 4.028723 3.604735 3.245870 2.390023 2.679026 2.850002 3.320634 1.899072 3.670273 4.322505 3.288232 1.415289 2.300217 0.000000 2.579011 4.711654 5.092809 5.008150 5.438954 4.784036 4.131845 2.341201 3.264270 3.747784 3.860993 3.098233 3.441644 4.339701 3.447673 1.391847 2.309571 2.302479 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.9837,.7307,-1.0238;1.6012,2.1076,-.0981;1.2499,2.5334,.6949;3.4982,.2255,.5006;3.6775,.1003,1.4412;2.3507,1.5454,.2105;2.8809,-.4868,.2666;-.0347,.3464,-.9744;.5979,1.0713,-.6153;-2.8369,.2972,1.5251;-3.4999,-.4021,1.5885;-1.9832,-.1666,1.5166;-2.4468,1.2117,-1.0195;-2.4971,2.1754,-1.0638;-2.7298,.966,-.1069;.0539,-.9678,-.2589;1.3691,-1.4473,-.3969;-.2368,-.7955,1.1154;-.8636,-1.8389,-.839; 1.3858393 0.7255246 0.6212222 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 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= 258 RedAO= T EigKep= 2.64D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 -2.65558462e+00 2.86579680e+00 7.26574554e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 5 9 9 9 -0.002172873 -0.003788531 0.001116129 0.000973617 0.000125357 0.002935162 0.000040994 0.003098074 -0.000385185 -0.000110245 0.000985101 0.002848969 -0.002267900 0.001507702 -0.002874163 -0.000930489 -0.000197132 0.000285613 0.001134992 -0.003660597 -0.000644913 0.001274878 0.000999391 0.000422110 0.000384014 -0.001807505 -0.003326661 0.002173073 -0.000379899 0.002156689 -0.000945867 0.003384019 -0.002481580 -0.002664834 -0.002852367 0.000901187 0.000230415 0.000600375 -0.002083282 0.003072123 0.000945825 0.000391392 -0.000351556 0.000403775 0.000059341 0.005860044 0.004515866 0.004543176 -0.003088304 -0.006734283 0.007195267 -0.007327160 0.006603875 -0.003102260 0.004715078 -0.003749046 -0.007956992 0.007956992 0.003094862 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -707.107053725727 -707.107058429362 -0.000004703635 -707.107058461570 -0.000000032207 -707.107058470201 -0.000000008631 -707.107058472041 -0.000000001841 -707.107058472060 -0.000000000018 -707.107058472 6 7.048356250438e+02 -2.792997064115e+03 8.235880083396e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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) PT24336.500S Sat Apr 22 18:55:12 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.564305 -0.757469 0.330823 -0.580568 0.300183 0.446642 0.306427 -0.925807 0.573662 -0.645638 0.341296 0.330158 -0.743392 0.329492 0.443475 0.953236 -0.428101 -0.415457 -0.423269 -0.00000 -24.65767 -24.65576 -24.65163 -19.16906 -19.13880 -19.13801 -19.13503 -19.13486 -6.87492 -1.21283 -1.16978 -1.16702 -1.06892 -1.03199 -1.02832 -1.01738 -1.01489 -0.59737 -0.58766 -0.55200 -0.54777 -0.54369 -0.53885 -0.53003 -0.51246 -0.50393 -0.44208 -0.43360 -0.43241 -0.41687 -0.41364 -0.40880 -0.40706 -0.39496 -0.39037 -0.37990 -0.37441 -0.34064 -0.33787 -0.33209 -0.33007 -0.00527 0.01788 0.02783 0.03410 0.07225 0.07966 0.08856 0.10415 0.12158 0.13165 0.13901 0.14387 0.15233 0.15436 0.16043 0.17024 0.17239 0.18017 0.18954 0.19535 0.19898 0.21000 0.21902 0.22560 0.22732 0.23936 0.25415 0.25600 0.26571 0.26953 0.27384 0.28057 0.28495 0.28807 0.29565 0.30892 0.31411 0.33190 0.33395 0.34272 0.35144 0.36284 0.37931 0.38938 0.41255 0.43606 0.44800 0.47129 0.49039 0.50145 0.50253 0.51831 0.52129 0.52437 0.54088 0.55440 0.56969 0.57842 0.58956 0.63883 0.64644 0.65911 0.69271 0.74916 0.91257 0.93284 0.94694 0.96347 0.97086 0.97576 0.99102 0.99524 1.01598 1.02038 1.02201 1.07200 1.07860 1.08816 1.09050 1.09729 1.14741 1.22070 1.22722 1.24718 1.25591 1.27432 1.29495 1.30622 1.31331 1.33390 1.34639 1.35674 1.35856 1.37355 1.37766 1.38934 1.40042 1.41106 1.42105 1.42698 1.45387 1.46786 1.49037 1.51063 1.56134 1.56717 1.58143 1.60357 1.61283 1.63111 1.64941 1.68014 1.72891 1.74823 1.76260 1.80593 1.84169 1.96719 1.98127 2.00331 2.01071 2.01550 2.02040 2.06282 2.07855 2.19574 2.20601 2.25865 2.27753 2.31111 2.34904 2.36503 2.39467 2.41998 2.59110 2.59328 2.62893 2.64323 2.67759 2.69061 2.72202 2.75023 2.83144 2.86913 3.07879 3.08622 3.10306 3.10973 3.13701 3.15939 3.16205 3.17550 3.23526 3.25344 3.29293 3.29750 3.31946 3.32683 3.44725 3.61496 3.65811 3.69147 3.69983 3.75909 3.76908 3.79015 3.80038 3.80412 3.83283 3.84024 3.87216 3.88295 3.88783 3.89721 3.90523 3.91716 3.95031 3.96641 4.07937 4.23592 4.25164 4.37266 4.63456 4.64827 4.97385 4.99318 4.99834 5.00210 5.08254 5.34400 5.36111 5.38983 5.39129 5.52183 5.61014 5.61791 5.64392 5.65113 5.75471 6.29272 6.31623 6.33852 6.36694 6.42432 6.43875 6.48310 6.59454 6.64252 14.53123 49.86032 49.86873 49.88328 49.90911 49.94779 66.81925 66.83506 66.84049 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.575816 -0.735871 0.325432 -0.656033 0.320041 0.430400 0.325144 -0.882915 0.590274 -0.656397 0.322679 0.323175 -0.728331 0.328379 0.419801 0.924458 -0.414553 -0.404882 -0.406617 -0.00000 -6.28992028e-01 2.10356589e+00 1.75423476e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5987 5.3467 4.4588 7.1431 -50.8484 -53.2015 -56.4152 -2.5314 6.8807 -2.5917 2.6400 0.2869 -2.9269 -2.5314 6.8807 -2.5917 -46.2671 30.2297 8.4734 -17.4509 -12.0192 44.4636 20.9019 -0.1199 10.9437 21.7114 -1294.1123 -502.3183 -315.6707 3.8702 46.4144 -56.2010 2.7313 29.7442 -7.1578 -285.5931 -233.1022 -133.4285 -33.1818 33.5944 18.8202 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.1070585 9.004E-9 2.829E-5 4.3338194,-3.6514471,-0.6823723,3.9269367,-2.3969667,0.5332009 C01 [X(B1F3H10O5)] -0.2299268 2.5863758 1.07506 0.000008294 -0.000000636 -0.000027154 0.000008127 0.000008451 -0.000008920 0.000006346 -0.000021283 0.000012976 -0.000030540 0.000001729 -0.000017263 -0.000006521 0.000002138 0.000005445 -0.000003595 -0.000047824 0.000002122 0.000008364 0.000014508 -0.000027976 -0.000011484 0.000009602 -0.000001113 0.000031420 -0.000029988 -0.000028999 -0.000007419 -0.000007201 0.000078268 0.000050926 0.000008297 0.000008152 -0.000014350 0.000046758 0.000001033 0.000014714 -0.000027898 0.000053081 0.000033471 -0.000004869 -0.000014384 -0.000008771 0.000005747 -0.000016036 -0.000120616 0.000036512 -0.000000649 -0.000005086 0.000005784 -0.000002313 0.000037221 -0.000015871 0.000017988 0.000009500 0.000016043 -0.000034259 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.5162,.5667,-.186;.3225,.4052,2.6396;.0163,1.319,2.7083;-1.7537,-1.3801,2.6749;-2.6356,-.9913,2.7358;-.4762,-.1556,2.7829;-1.626,-1.5638,1.7299;.9216,-.164,.2183;.6929,.0927,1.1859;.0388,2.9114,-1.7476;-.0476,2.9389,-2.7091;-.5053,2.1564,-1.4684;2.3195,1.6789,-.8857;2.7969,2.2206,-.244;1.5959,2.2492,-1.2384;-.2627,-.5229,-.6275;-.8979,-1.6292,-.0347;-1.1706,.5615,-.6808;.1954,-.8298,-1.9055; Gaussian 16 GINC-CIBELES2-131 LAMSABHI Optimization 5H2O-BF3/ CONF31 water EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.5162,.5667,-.186;.3225,.4052,2.6396;.0163,1.319,2.7083;-1.7537,-1.3801,2.6749;-2.6356,-.9913,2.7358;-.4762,-.1556,2.7829;-1.626,-1.5638,1.7299;.9216,-.164,.2183;.6929,.0927,1.1859;.0388,2.9114,-1.7476;-.0476,2.9388,-2.7091;-.5053,2.1564,-1.4684;2.3195,1.6789,-.8857;2.7969,2.2206,-.244;1.5959,2.2492,-1.2384;-.2627,-.5229,-.6275;-.8979,-1.6292,-.0347;-1.1706,.5615,-.6808;.1954,-.8298,-1.9055; Optimization 5H2O-BF3/ CONF31 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 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 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/5H2O/5H2O-BF3/water/CONF31/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 4 4 4 8 8 10 10 10 13 13 16 16 16 8 13 3 6 9 5 6 7 9 16 11 12 15 14 15 17 18 19 1.0251 1.5401 0.9662 0.9864 1.5324 0.9657 1.7729 0.9711 1.0269 1.499 0.9658 0.9716 1.767 0.966 0.9866 1.4067 1.4153 1.3918 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 6 5 5 6 1 1 9 11 11 12 1 1 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 6 7 7 9 16 16 12 15 15 14 15 15 17 18 19 18 19 19 105.7095 109.6905 102.5677 112.0927 104.9299 95.4634 108.8205 113.9771 114.5557 104.9566 112.1069 96.8573 111.1535 101.3833 106.0105 107.8942 110.1588 108.1099 109.1972 111.2339 110.2116 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A22 A23 A24 A25 A26 A27 A28 A29 8 2 2 10 8 2 2 10 1 6 9 15 1 6 9 15 13 4 8 13 13 4 8 13 3 12 10 2 3 12 10 2 -1 -1 -1 -1 -2 -2 -2 -2 181.5168 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.5605 182.1591 168.9962 185.1411 166.5439 182.1704 169.4843 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 3 9 9 3 3 6 6 9 9 16 16 1 1 1 9 9 9 11 11 12 12 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 8 10 10 10 10 4 4 4 4 8 8 8 8 13 13 13 13 16 16 16 16 16 16 13 13 13 13 5 7 5 7 1 16 1 16 14 15 14 15 17 18 19 17 18 19 1 14 1 14 1.0419 107.9469 -111.8876 -4.9826 48.0862 -81.5827 159.9409 30.2721 23.9223 -88.1404 152.1018 40.0391 173.4378 -67.4437 53.0389 -60.3068 58.8117 179.2943 -116.799 129.503 -9.7376 -123.4357 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00040 0.00106 0.00275 0.00427 0.00487 0.00731 0.00933 0.00950 0.01118 0.01140 0.01189 0.01308 0.01491 0.01952 0.02178 0.02356 0.02496 0.02803 0.03098 0.03216 0.03503 0.03910 0.04624 0.04838 0.06315 0.07451 0.07623 0.08087 0.08552 0.08770 0.09687 0.10760 0.14125 0.17971 0.19155 0.26798 0.28523 0.31996 0.33663 0.35191 0.39394 0.45234 0.45430 0.49292 0.49784 0.52341 0.52413 0.52528 0.52568 0.63471 0.73710 Angle between quadratic step and forces= 56.54 degrees. 1 2 3 0.00283322 0.00000672 0.00000000 0.00000673 0.00000068 0.00000068 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.93715 2.91039 1.82581 1.86398 2.89575 1.82497 3.35024 1.83515 1.94056 2.83266 1.82504 1.83605 3.33909 1.82554 1.86435 2.65821 2.67451 2.63021 1.84498 1.91446 1.79014 1.95639 1.83137 1.66615 1.89928 1.98927 1.99937 1.83184 1.95663 1.69048 1.94000 1.76947 1.85023 1.88311 1.92263 1.88687 1.90585 1.94140 1.92356 3.16806 3.01175 3.17928 2.94954 3.23132 2.90674 3.17947 2.95806 0.01818 1.88403 -1.95281 -0.08696 0.83926 -1.42389 2.79150 0.52835 0.41752 -1.53834 2.65468 0.69881 3.02706 -1.17712 0.92570 -1.05255 1.02646 3.12928 -2.03853 2.26025 -0.16995 -2.15436 0.00000 -0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00005 0.00003 0.00000 0.00004 -0.00007 0.00000 0.00002 -0.00004 -0.00000 0.00004 -0.00004 -0.00001 -0.00008 0.00007 0.00004 -0.00004 0.00000 -0.00003 -0.00001 -0.00003 0.00002 0.00002 0.00002 -0.00000 -0.00008 -0.00003 0.00000 -0.00000 0.00001 0.00007 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00003 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00024 -0.00124 0.00000 0.00004 0.00161 -0.00001 0.00006 0.00003 -0.00042 0.00031 0.00006 -0.00005 -0.00139 -0.00001 0.00020 0.00001 -0.00036 0.00008 -0.00019 0.00000 -0.00042 -0.00023 0.00013 -0.00055 -0.00015 0.00032 -0.00037 -0.00021 -0.00728 0.00218 0.00225 -0.00101 0.00021 -0.00014 -0.00001 -0.00027 0.00011 0.00007 0.00024 -0.00026 -0.00078 -0.00090 0.00152 0.00053 0.00157 0.00132 -0.00039 -0.00033 -0.00057 0.00013 -0.00011 0.00116 0.00163 0.00046 0.00093 0.00091 0.00047 0.00038 -0.00006 -0.00212 -0.00209 -0.00197 -0.00237 -0.00234 -0.00222 0.00172 -0.00079 0.00133 -0.00118 0.00024 -0.00124 0.00000 0.00004 0.00161 -0.00001 0.00006 0.00003 -0.00042 0.00031 0.00006 -0.00005 -0.00139 -0.00001 0.00020 0.00001 -0.00036 0.00008 -0.00019 0.00000 -0.00042 -0.00023 0.00013 -0.00055 -0.00015 0.00032 -0.00037 -0.00021 -0.00727 0.00218 0.00225 -0.00101 0.00021 -0.00014 -0.00001 -0.00027 0.00011 0.00007 0.00024 -0.00026 -0.00078 -0.00090 0.00152 0.00053 0.00157 0.00132 -0.00039 -0.00033 -0.00057 0.00013 -0.00011 0.00116 0.00163 0.00046 0.00093 0.00091 0.00047 0.00038 -0.00006 -0.00212 -0.00209 -0.00197 -0.00237 -0.00234 -0.00222 0.00172 -0.00079 0.00133 -0.00118 1.93739 2.90915 1.82581 1.86402 2.89735 1.82497 3.35030 1.83518 1.94014 2.83297 1.82509 1.83600 3.33771 1.82553 1.86455 2.65821 2.67415 2.63029 1.84479 1.91446 1.78972 1.95616 1.83151 1.66560 1.89913 1.98959 1.99901 1.83163 1.94936 1.69266 1.94224 1.76846 1.85044 1.88296 1.92262 1.88660 1.90596 1.94147 1.92379 3.16780 3.01097 3.17838 2.95106 3.23185 2.90831 3.18079 2.95767 0.01786 1.88346 -1.95267 -0.08708 0.84042 -1.42225 2.79195 0.52927 0.41843 -1.53787 2.65506 0.69876 3.02494 -1.17920 0.92373 -1.05493 1.02412 3.12705 -2.03680 2.25946 -0.16862 -2.15554 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000027 0.011746 0.002834 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.750384e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 557.4744426541 19 19 19 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) -0.0178260699 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.071648 0.000000 3.345547 0.966177 0.000000 4.760913 2.738451 3.227830 0.000000 5.310463 3.272564 3.517146 0.965735 0.000000 3.647683 0.986377 1.556443 1.772872 2.315944 0.000000 4.252351 2.915690 3.459011 0.971119 1.535891 2.100949 0.000000 1.025094 2.558488 3.036319 3.830264 4.435761 2.920841 3.276370 0.000000 1.668692 1.532363 2.068655 3.220544 3.828312 1.994707 2.901228 1.026900 0.000000 3.181057 5.060561 4.731959 6.417777 6.517947 5.495217 5.906891 3.755317 4.120503 0.000000 3.799836 5.930026 5.654767 7.109906 7.196527 6.318360 6.516838 4.374567 4.880587 0.965767 0.000000 2.873658 4.541764 4.291630 5.588522 5.667533 4.839404 5.032328 3.203928 3.569280 0.971598 1.536572 0.000000 1.540113 4.247163 4.283871 6.214963 6.693107 4.963885 5.737844 2.563023 3.074647 2.731934 3.242714 2.923446 0.000000 2.092598 4.211099 4.154608 6.495546 6.979012 5.051869 6.146479 3.068633 3.316501 3.216399 3.831948 3.522413 0.966032 0.000000 1.986217 4.479003 4.351727 6.301224 6.648343 5.123296 5.807772 2.898354 3.368022 1.766971 2.310696 2.115691 0.986572 1.559576 0.000000 2.132278 3.446493 3.820785 3.723384 4.142688 3.436829 2.915350 1.498979 2.140294 3.624908 4.045108 2.818585 3.403262 4.127341 3.392968 0.000000 3.266851 3.574962 4.129379 2.852431 3.332030 3.207571 1.910033 2.349764 2.643014 4.942491 5.361166 4.066940 4.692420 5.340008 4.765474 1.406663 0.000000 2.731950 3.644066 3.669974 3.920516 4.028723 3.604735 3.245870 2.390023 2.679026 2.850002 3.320634 1.899072 3.670273 4.322505 3.288232 1.415289 2.300217 0.000000 2.579011 4.711654 5.092809 5.008150 5.438954 4.784036 4.131845 2.341201 3.264270 3.747784 3.860993 3.098233 3.441644 4.339701 3.447673 1.391847 2.309571 2.302479 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.9837,.7307,-1.0238;1.6012,2.1076,-.0981;1.2499,2.5334,.6949;3.4982,.2255,.5006;3.6775,.1003,1.4412;2.3507,1.5454,.2105;2.8809,-.4868,.2666;-.0347,.3464,-.9744;.5979,1.0713,-.6153;-2.8369,.2972,1.5251;-3.4999,-.4021,1.5885;-1.9832,-.1666,1.5166;-2.4468,1.2117,-1.0195;-2.4971,2.1754,-1.0638;-2.7298,.966,-.1069;.0539,-.9678,-.2589;1.3691,-1.4473,-.3969;-.2368,-.7955,1.1154;-.8636,-1.8389,-.839; 1.3858393 0.7255246 0.6212222 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= 258 RedAO= T EigKep= 2.64D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.107058472061 -707.107058472 1 7.048356245990e+02 -2.792997014212e+03 8.235879588809e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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. 5915 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=567798919. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.48D-14 1.67D-09 XBig12= 2.69D+01 1.17D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.48D-14 1.67D-09 XBig12= 1.61D+00 1.59D-01. 57 vectors produced by pass 2 Test12= 1.48D-14 1.67D-09 XBig12= 2.28D-02 2.47D-02. 57 vectors produced by pass 3 Test12= 1.48D-14 1.67D-09 XBig12= 7.96D-05 1.10D-03. 57 vectors produced by pass 4 Test12= 1.48D-14 1.67D-09 XBig12= 1.62D-07 4.33D-05. 34 vectors produced by pass 5 Test12= 1.48D-14 1.67D-09 XBig12= 1.93D-10 1.34D-06. 4 vectors produced by pass 6 Test12= 1.48D-14 1.67D-09 XBig12= 1.69D-13 4.62D-08. 3 vectors produced by pass 7 Test12= 1.48D-14 1.67D-09 XBig12= 2.02D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 326 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 74.626 -0.647 69.228 1.421 -0.110 66.485 70.074 -0.367 65.773 1.334 0.347 63.605 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2472.600S Sat Apr 22 19:00:33 2023 -24.65767 -24.65576 -24.65163 -19.16906 -19.13880 -19.13801 -19.13503 -19.13486 -6.87492 -1.21283 -1.16978 -1.16702 -1.06892 -1.03199 -1.02832 -1.01738 -1.01489 -0.59737 -0.58766 -0.55200 -0.54777 -0.54369 -0.53885 -0.53003 -0.51246 -0.50393 -0.44208 -0.43360 -0.43241 -0.41687 -0.41364 -0.40880 -0.40706 -0.39496 -0.39037 -0.37990 -0.37441 -0.34064 -0.33787 -0.33209 -0.33007 -0.00527 0.01788 0.02783 0.03410 0.07225 0.07966 0.08856 0.10415 0.12158 0.13165 0.13901 0.14387 0.15233 0.15436 0.16043 0.17024 0.17239 0.18017 0.18954 0.19535 0.19898 0.21000 0.21902 0.22560 0.22732 0.23936 0.25415 0.25600 0.26571 0.26953 0.27384 0.28057 0.28495 0.28807 0.29565 0.30892 0.31411 0.33190 0.33395 0.34272 0.35144 0.36284 0.37931 0.38938 0.41255 0.43606 0.44800 0.47129 0.49039 0.50145 0.50253 0.51831 0.52129 0.52437 0.54088 0.55440 0.56969 0.57842 0.58956 0.63883 0.64644 0.65911 0.69271 0.74916 0.91257 0.93284 0.94694 0.96347 0.97086 0.97576 0.99102 0.99524 1.01598 1.02038 1.02201 1.07200 1.07860 1.08816 1.09050 1.09729 1.14741 1.22070 1.22722 1.24718 1.25591 1.27432 1.29495 1.30622 1.31331 1.33390 1.34639 1.35674 1.35856 1.37355 1.37766 1.38934 1.40042 1.41106 1.42105 1.42698 1.45387 1.46786 1.49037 1.51063 1.56134 1.56717 1.58143 1.60357 1.61283 1.63111 1.64941 1.68014 1.72891 1.74823 1.76260 1.80593 1.84169 1.96719 1.98127 2.00331 2.01071 2.01550 2.02040 2.06282 2.07855 2.19574 2.20601 2.25865 2.27753 2.31111 2.34904 2.36503 2.39467 2.41998 2.59110 2.59328 2.62893 2.64323 2.67759 2.69061 2.72202 2.75023 2.83144 2.86913 3.07879 3.08622 3.10306 3.10973 3.13701 3.15939 3.16205 3.17550 3.23526 3.25344 3.29293 3.29750 3.31946 3.32683 3.44725 3.61496 3.65811 3.69147 3.69983 3.75909 3.76908 3.79015 3.80038 3.80412 3.83283 3.84024 3.87216 3.88295 3.88783 3.89721 3.90523 3.91716 3.95031 3.96641 4.07937 4.23592 4.25164 4.37266 4.63456 4.64827 4.97385 4.99318 4.99834 5.00210 5.08254 5.34400 5.36111 5.38983 5.39129 5.52183 5.61014 5.61791 5.64392 5.65113 5.75471 6.29272 6.31623 6.33853 6.36694 6.42432 6.43875 6.48311 6.59454 6.64252 14.53123 49.86032 49.86873 49.88328 49.90911 49.94779 66.81925 66.83506 66.84050 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.575816 -0.735871 0.325432 -0.656033 0.320041 0.430400 0.325144 -0.882915 0.590274 -0.656398 0.322679 0.323175 -0.728331 0.328379 0.419801 0.924458 -0.414553 -0.404882 -0.406617 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 4 8 10 13 16 17 18 19 O O O O O B F F F 0.019961 -0.010848 0.283175 -0.010543 0.019849 0.924458 -0.414553 -0.404882 -0.406617 -0.00000 -6.28991982e-01 2.10356570e+00 1.75423483e+00 7.46261572e+01 -6.47173366e-01 6.92277971e+01 1.42124116e+00 -1.10472709e-01 6.64853362e+01 -24.6156 -9.2120 -0.0015 -0.0014 -0.0010 16.4491 20.5449 31.4477 45.4931 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.4667 28.1690 44.8951 75.4849 90.6976 103.5953 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AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.5162,.5667,-.186;.3225,.4052,2.6396;.0163,1.319,2.7083;-1.7537,-1.3801,2.6749;-2.6356,-.9913,2.7358;-.4762,-.1556,2.7829;-1.626,-1.5638,1.7299;.9216,-.164,.2183;.6929,.0927,1.1859;.0388,2.9114,-1.7476;-.0476,2.9389,-2.7091;-.5053,2.1564,-1.4684;2.3195,1.6789,-.8857;2.7969,2.2206,-.244;1.5959,2.2492,-1.2384;-.2627,-.5229,-.6275;-.8979,-1.6292,-.0347;-1.1706,.5615,-.6808;.1954,-.8298,-1.9055; Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.5162,.5667,-.186;.3225,.4052,2.6396;.0163,1.319,2.7083;-1.7537,-1.3801,2.6749;-2.6356,-.9913,2.7358;-.4762,-.1556,2.7829;-1.626,-1.5638,1.7299;.9216,-.164,.2183;.6929,.0927,1.1859;.0388,2.9114,-1.7476;-.0476,2.9388,-2.7091;-.5053,2.1564,-1.4684;2.3195,1.6789,-.8857;2.7969,2.2206,-.244;1.5959,2.2492,-1.2384;-.2627,-.5229,-.6275;-.8979,-1.6292,-.0347;-1.1706,.5615,-.6808;.1954,-.8298,-1.9055; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-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 5H2O-BF3/ CONF31 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 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 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 267 A 258 A 258 404 267 41 41 557.4744426541 19 19 19 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) -0.0178260699 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.071648 0.000000 3.345547 0.966177 0.000000 4.760913 2.738451 3.227830 0.000000 5.310463 3.272564 3.517146 0.965735 0.000000 3.647683 0.986377 1.556443 1.772872 2.315944 0.000000 4.252351 2.915690 3.459011 0.971119 1.535891 2.100949 0.000000 1.025094 2.558488 3.036319 3.830264 4.435761 2.920841 3.276370 0.000000 1.668692 1.532363 2.068655 3.220544 3.828312 1.994707 2.901228 1.026900 0.000000 3.181057 5.060561 4.731959 6.417777 6.517947 5.495217 5.906891 3.755317 4.120503 0.000000 3.799836 5.930026 5.654767 7.109906 7.196527 6.318360 6.516838 4.374567 4.880587 0.965767 0.000000 2.873658 4.541764 4.291630 5.588522 5.667533 4.839404 5.032328 3.203928 3.569280 0.971598 1.536572 0.000000 1.540113 4.247163 4.283871 6.214963 6.693107 4.963885 5.737844 2.563023 3.074647 2.731934 3.242714 2.923446 0.000000 2.092598 4.211099 4.154608 6.495546 6.979012 5.051869 6.146479 3.068633 3.316501 3.216399 3.831948 3.522413 0.966032 0.000000 1.986217 4.479003 4.351727 6.301224 6.648343 5.123296 5.807772 2.898354 3.368022 1.766971 2.310696 2.115691 0.986572 1.559576 0.000000 2.132278 3.446493 3.820785 3.723384 4.142688 3.436829 2.915350 1.498979 2.140294 3.624908 4.045108 2.818585 3.403262 4.127341 3.392968 0.000000 3.266851 3.574962 4.129379 2.852431 3.332030 3.207571 1.910033 2.349764 2.643014 4.942491 5.361166 4.066940 4.692420 5.340008 4.765474 1.406663 0.000000 2.731950 3.644066 3.669974 3.920516 4.028723 3.604735 3.245870 2.390023 2.679026 2.850002 3.320634 1.899072 3.670273 4.322505 3.288232 1.415289 2.300217 0.000000 2.579011 4.711654 5.092809 5.008150 5.438954 4.784036 4.131845 2.341201 3.264270 3.747784 3.860993 3.098233 3.441644 4.339701 3.447673 1.391847 2.309571 2.302479 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.9837,.7307,-1.0238;1.6012,2.1076,-.0981;1.2499,2.5334,.6949;3.4982,.2255,.5006;3.6775,.1003,1.4412;2.3507,1.5454,.2105;2.8809,-.4868,.2666;-.0347,.3464,-.9744;.5979,1.0713,-.6153;-2.8369,.2972,1.5251;-3.4999,-.4021,1.5885;-1.9832,-.1666,1.5166;-2.4468,1.2117,-1.0195;-2.4971,2.1754,-1.0638;-2.7298,.966,-.1069;.0539,-.9678,-.2589;1.3691,-1.4473,-.3969;-.2368,-.7955,1.1154;-.8636,-1.8389,-.839; 1.3858393 0.7255246 0.6212222 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= 258 RedAO= T EigKep= 2.64D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.107058472065 -707.107058472 1 7.048356252372e+02 -2.792997014985e+03 8.235879590164e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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. PT87.900S Sat Apr 22 19:00:46 2023 -24.65767 -24.65576 -24.65163 -19.16906 -19.13880 -19.13801 -19.13503 -19.13486 -6.87492 -1.21283 -1.16978 -1.16702 -1.06892 -1.03199 -1.02832 -1.01738 -1.01489 -0.59737 -0.58766 -0.55200 -0.54777 -0.54369 -0.53885 -0.53003 -0.51246 -0.50393 -0.44208 -0.43360 -0.43241 -0.41687 -0.41364 -0.40880 -0.40706 -0.39496 -0.39037 -0.37990 -0.37441 -0.34064 -0.33787 -0.33209 -0.33007 -0.00527 0.01788 0.02783 0.03410 0.07225 0.07966 0.08856 0.10415 0.12158 0.13165 0.13901 0.14387 0.15233 0.15436 0.16043 0.17024 0.17239 0.18017 0.18954 0.19535 0.19898 0.21000 0.21902 0.22560 0.22732 0.23936 0.25415 0.25600 0.26571 0.26953 0.27384 0.28057 0.28495 0.28807 0.29565 0.30892 0.31411 0.33190 0.33395 0.34272 0.35144 0.36284 0.37931 0.38938 0.41255 0.43606 0.44800 0.47129 0.49039 0.50145 0.50253 0.51831 0.52129 0.52437 0.54088 0.55440 0.56969 0.57842 0.58956 0.63883 0.64644 0.65911 0.69271 0.74916 0.91257 0.93284 0.94694 0.96347 0.97086 0.97576 0.99102 0.99524 1.01598 1.02038 1.02201 1.07200 1.07860 1.08816 1.09050 1.09729 1.14741 1.22070 1.22722 1.24718 1.25591 1.27432 1.29495 1.30622 1.31331 1.33390 1.34639 1.35674 1.35856 1.37355 1.37766 1.38934 1.40042 1.41106 1.42105 1.42698 1.45387 1.46786 1.49037 1.51063 1.56134 1.56717 1.58143 1.60357 1.61283 1.63111 1.64941 1.68014 1.72891 1.74823 1.76260 1.80593 1.84169 1.96719 1.98127 2.00331 2.01071 2.01550 2.02040 2.06282 2.07855 2.19574 2.20601 2.25865 2.27753 2.31111 2.34904 2.36503 2.39467 2.41998 2.59110 2.59328 2.62893 2.64323 2.67759 2.69061 2.72202 2.75023 2.83144 2.86913 3.07879 3.08622 3.10306 3.10973 3.13701 3.15939 3.16205 3.17550 3.23526 3.25344 3.29293 3.29750 3.31946 3.32683 3.44725 3.61496 3.65811 3.69147 3.69983 3.75909 3.76908 3.79015 3.80038 3.80412 3.83283 3.84024 3.87216 3.88295 3.88783 3.89721 3.90523 3.91716 3.95031 3.96641 4.07937 4.23592 4.25164 4.37266 4.63456 4.64827 4.97385 4.99318 4.99834 5.00210 5.08254 5.34400 5.36111 5.38983 5.39129 5.52183 5.61014 5.61791 5.64392 5.65113 5.75471 6.29272 6.31623 6.33852 6.36694 6.42432 6.43875 6.48310 6.59454 6.64252 14.53123 49.86032 49.86873 49.88328 49.90911 49.94779 66.81924 66.83506 66.84049 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.575816 -0.735871 0.325432 -0.656033 0.320041 0.430400 0.325144 -0.882915 0.590274 -0.656397 0.322679 0.323175 -0.728331 0.328379 0.419801 0.924458 -0.414553 -0.404882 -0.406617 0.00000 -1.5987 5.3467 4.4588 7.1431 -50.8484 -53.2015 -56.4152 -2.5314 6.8807 -2.5917 2.6400 0.2869 -2.9269 -2.5314 6.8807 -2.5917 -46.2671 30.2297 8.4734 -17.4509 -12.0192 44.4636 20.9019 -0.1199 10.9437 21.7114 -1294.1123 -502.3183 -315.6707 3.8702 46.4145 -56.2010 2.7313 29.7442 -7.1578 -285.5931 -233.1022 -133.4285 -33.1818 33.5944 18.8202 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-131 LAMSABHI 22-Apr-2023 0 Wavefunction 5H2O-BF3/ CONF31 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1070585 RMSD=1.524e-09 Dipole=-0.2299267,2.5863759,1.0750601 Quadrupole=4.3338191,-3.6514469,-0.6823721,3.9269367,-2.3969672,0.5332011 PG=C01 [X(B1F3H10O5)] 0 1.5161693803 0.5666554794 -0.1859651446 0 0.3224976526 0.4051788959 2.6396485255 0 0.0162635338 1.3189619932 2.7083394246 0 -1.7537101746 -1.3801044509 2.6748577066 0 -2.6356040343 -0.9912682383 2.7357918541 0 -0.4761834772 -0.1556380061 2.7829423679 0 -1.6260116455 -1.5637915172 1.7298586104 0 0.9216321254 -0.1640340481 0.2183069839 0 0.6929080617 0.0926756131 1.1859380745 0 0.0387770169 2.9114060722 -1.7475610522 0 -0.0476120306 2.9388504377 -2.7090651481 0 -0.5052574841 2.1563717317 -1.4683634275 0 2.3194642396 1.678862064 -0.8857241733 0 2.7968801412 2.2205547795 -0.243960152 0 1.595852442 2.2492153298 -1.2384388401 0 -0.2627221897 -0.5229188349 -0.6275319712 0 -0.8978868547 -1.629199569 -0.034733075 0 -1.1705852263 0.5615113346 -0.6808149918 0 0.195385045 -0.8297718714 -1.9055053178 Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.5162,.5667,-.186;.3225,.4052,2.6396;.0163,1.319,2.7083;-1.7537,-1.3801,2.6749;-2.6356,-.9913,2.7358;-.4762,-.1556,2.7829;-1.626,-1.5638,1.7299;.9216,-.164,.2183;.6929,.0927,1.1859;.0388,2.9114,-1.7476;-.0476,2.9388,-2.7091;-.5053,2.1564,-1.4684;2.3195,1.6789,-.8857;2.7969,2.2206,-.244;1.5959,2.2492,-1.2384;-.2627,-.5229,-.6275;-.8979,-1.6292,-.0347;-1.1706,.5615,-.6808;.1954,-.8298,-1.9055; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-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 5H2O-BF3/ CONF31 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 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 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 267 A 258 A 258 404 267 41 41 557.4744426541 19 19 19 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) -0.0178260699 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.071648 0.000000 3.345547 0.966177 0.000000 4.760913 2.738451 3.227830 0.000000 5.310463 3.272564 3.517146 0.965735 0.000000 3.647683 0.986377 1.556443 1.772872 2.315944 0.000000 4.252351 2.915690 3.459011 0.971119 1.535891 2.100949 0.000000 1.025094 2.558488 3.036319 3.830264 4.435761 2.920841 3.276370 0.000000 1.668692 1.532363 2.068655 3.220544 3.828312 1.994707 2.901228 1.026900 0.000000 3.181057 5.060561 4.731959 6.417777 6.517947 5.495217 5.906891 3.755317 4.120503 0.000000 3.799836 5.930026 5.654767 7.109906 7.196527 6.318360 6.516838 4.374567 4.880587 0.965767 0.000000 2.873658 4.541764 4.291630 5.588522 5.667533 4.839404 5.032328 3.203928 3.569280 0.971598 1.536572 0.000000 1.540113 4.247163 4.283871 6.214963 6.693107 4.963885 5.737844 2.563023 3.074647 2.731934 3.242714 2.923446 0.000000 2.092598 4.211099 4.154608 6.495546 6.979012 5.051869 6.146479 3.068633 3.316501 3.216399 3.831948 3.522413 0.966032 0.000000 1.986217 4.479003 4.351727 6.301224 6.648343 5.123296 5.807772 2.898354 3.368022 1.766971 2.310696 2.115691 0.986572 1.559576 0.000000 2.132278 3.446493 3.820785 3.723384 4.142688 3.436829 2.915350 1.498979 2.140294 3.624908 4.045108 2.818585 3.403262 4.127341 3.392968 0.000000 3.266851 3.574962 4.129379 2.852431 3.332030 3.207571 1.910033 2.349764 2.643014 4.942491 5.361166 4.066940 4.692420 5.340008 4.765474 1.406663 0.000000 2.731950 3.644066 3.669974 3.920516 4.028723 3.604735 3.245870 2.390023 2.679026 2.850002 3.320634 1.899072 3.670273 4.322505 3.288232 1.415289 2.300217 0.000000 2.579011 4.711654 5.092809 5.008150 5.438954 4.784036 4.131845 2.341201 3.264270 3.747784 3.860993 3.098233 3.441644 4.339701 3.447673 1.391847 2.309571 2.302479 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.9837,.7307,-1.0238;1.6012,2.1076,-.0981;1.2499,2.5334,.6949;3.4982,.2255,.5006;3.6775,.1003,1.4412;2.3507,1.5454,.2105;2.8809,-.4868,.2666;-.0347,.3464,-.9744;.5979,1.0713,-.6153;-2.8369,.2972,1.5251;-3.4999,-.4021,1.5885;-1.9832,-.1666,1.5166;-2.4468,1.2117,-1.0195;-2.4971,2.1754,-1.0638;-2.7298,.966,-.1069;.0539,-.9678,-.2589;1.3691,-1.4473,-.3969;-.2368,-.7955,1.1154;-.8636,-1.8389,-.839; 1.3858393 0.7255246 0.6212222 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= 258 RedAO= T EigKep= 2.64D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.107058472065 -707.107058472 1 7.048356252372e+02 -2.792997014985e+03 8.235879590164e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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 7.9496 155.96 0.0599 0.000 41 42 0.64447 41 43 0.26454 -706.814917743 2 Singlet-A 7.9886 155.20 0.0696 0.000 40 42 0.64966 40 43 -0.23367 3 Singlet-A 8.1703 151.75 0.1092 0.000 38 42 0.13336 38 43 0.12700 39 42 0.65043 39 43 -0.10020 4 Singlet-A 8.2307 150.64 0.0116 0.000 38 42 0.65255 39 42 -0.13350 39 43 0.14814 5 Singlet-A 8.7500 141.70 0.0107 0.000 41 42 -0.27408 41 43 0.62840 6 Singlet-A 8.8051 140.81 0.0175 0.000 40 42 0.25255 40 43 0.63557 7 Singlet-A 8.9644 138.31 0.0052 0.000 37 42 -0.24032 38 42 -0.13697 39 42 0.13694 39 43 0.60363 8 Singlet-A 9.0419 137.12 0.0077 0.000 38 42 -0.10268 38 43 0.59036 39 42 -0.14280 41 44 -0.26083 9 Singlet-A 9.0924 136.36 0.0100 0.000 38 43 0.29626 39 43 0.11274 41 44 0.60401 10 Singlet-A 9.1540 135.44 0.0074 0.000 38 43 -0.10600 39 43 0.15569 40 44 0.61879 40 45 -0.21965 11 Singlet-A 9.1874 134.95 0.0136 0.000 37 42 0.61598 38 44 -0.13926 39 43 0.19859 40 44 -0.13125 41 44 -0.14795 12 Singlet-A 9.2589 133.91 0.0168 0.000 39 44 0.61840 39 45 -0.21472 41 45 0.12763 13 Singlet-A 9.2713 133.73 0.0011 0.000 39 44 -0.11763 41 45 0.67804 14 Singlet-A 9.2871 133.50 0.0015 0.000 36 42 -0.29972 40 44 0.23865 40 45 0.55232 15 Singlet-A 9.3258 132.95 0.0081 0.000 36 42 0.21167 37 42 0.17042 38 44 0.57176 39 45 0.17452 40 45 0.12251 16 Singlet-A 9.3331 132.84 0.0018 0.000 36 42 0.57979 38 44 -0.25955 40 45 0.25023 17 Singlet-A 9.4009 131.89 0.0104 0.000 38 44 -0.17068 38 45 -0.13181 39 44 0.23365 39 45 0.60414 18 Singlet-A 9.5046 130.45 0.0057 0.000 38 45 0.67362 39 45 0.17007 19 Singlet-A 9.6137 128.97 0.0262 0.000 35 42 0.65658 36 43 -0.11973 20 Singlet-A 9.7254 127.49 0.0058 0.000 34 42 0.65877 35 43 0.11447 PT2023.900S Sat Apr 22 19:05:00 2023 -24.65767 -24.65576 -24.65163 -19.16906 -19.13880 -19.13801 -19.13503 -19.13486 -6.87492 -1.21283 -1.16978 -1.16702 -1.06892 -1.03199 -1.02832 -1.01738 -1.01489 -0.59737 -0.58766 -0.55200 -0.54777 -0.54369 -0.53885 -0.53003 -0.51246 -0.50393 -0.44208 -0.43360 -0.43241 -0.41687 -0.41364 -0.40880 -0.40706 -0.39496 -0.39037 -0.37990 -0.37441 -0.34064 -0.33787 -0.33209 -0.33007 -0.00527 0.01788 0.02783 0.03410 0.07225 0.07966 0.08856 0.10415 0.12158 0.13165 0.13901 0.14387 0.15233 0.15436 0.16043 0.17024 0.17239 0.18017 0.18954 0.19535 0.19898 0.21000 0.21902 0.22560 0.22732 0.23936 0.25415 0.25600 0.26571 0.26953 0.27384 0.28057 0.28495 0.28807 0.29565 0.30892 0.31411 0.33190 0.33395 0.34272 0.35144 0.36284 0.37931 0.38938 0.41255 0.43606 0.44800 0.47129 0.49039 0.50145 0.50253 0.51831 0.52129 0.52437 0.54088 0.55440 0.56969 0.57842 0.58956 0.63883 0.64644 0.65911 0.69271 0.74916 0.91257 0.93284 0.94694 0.96347 0.97086 0.97576 0.99102 0.99524 1.01598 1.02038 1.02201 1.07200 1.07860 1.08816 1.09050 1.09729 1.14741 1.22070 1.22722 1.24718 1.25591 1.27432 1.29495 1.30622 1.31331 1.33390 1.34639 1.35674 1.35856 1.37355 1.37766 1.38934 1.40042 1.41106 1.42105 1.42698 1.45387 1.46786 1.49037 1.51063 1.56134 1.56717 1.58143 1.60357 1.61283 1.63111 1.64941 1.68014 1.72891 1.74823 1.76260 1.80593 1.84169 1.96719 1.98127 2.00331 2.01071 2.01550 2.02040 2.06282 2.07855 2.19574 2.20601 2.25865 2.27753 2.31111 2.34904 2.36503 2.39467 2.41998 2.59110 2.59328 2.62893 2.64323 2.67759 2.69061 2.72202 2.75023 2.83144 2.86913 3.07879 3.08622 3.10306 3.10973 3.13701 3.15939 3.16205 3.17550 3.23526 3.25344 3.29293 3.29750 3.31946 3.32683 3.44725 3.61496 3.65811 3.69147 3.69983 3.75909 3.76908 3.79015 3.80038 3.80412 3.83283 3.84024 3.87216 3.88295 3.88783 3.89721 3.90523 3.91716 3.95031 3.96641 4.07937 4.23592 4.25164 4.37266 4.63456 4.64827 4.97385 4.99318 4.99834 5.00210 5.08254 5.34400 5.36111 5.38983 5.39129 5.52183 5.61014 5.61791 5.64392 5.65113 5.75471 6.29272 6.31623 6.33852 6.36694 6.42432 6.43875 6.48310 6.59454 6.64252 14.53123 49.86032 49.86873 49.88328 49.90911 49.94779 66.81924 66.83506 66.84049 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.575816 -0.735871 0.325432 -0.656033 0.320041 0.430400 0.325144 -0.882915 0.590274 -0.656397 0.322679 0.323175 -0.728331 0.328379 0.419801 0.924458 -0.414553 -0.404882 -0.406617 0.00000 -1.5987 5.3467 4.4588 7.1431 -50.8484 -53.2015 -56.4152 -2.5314 6.8807 -2.5917 2.6400 0.2869 -2.9269 -2.5314 6.8807 -2.5917 -46.2671 30.2297 8.4734 -17.4509 -12.0192 44.4636 20.9019 -0.1199 10.9437 21.7114 -1294.1123 -502.3183 -315.6707 3.8702 46.4145 -56.2010 2.7313 29.7442 -7.1578 -285.5931 -233.1022 -133.4285 -33.1818 33.5944 18.8202 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-131 LAMSABHI 22-Apr-2023 0 Electronic spectrum 5H2O-BF3/ CONF31 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1070585 RMSD=1.524e-09 PG=C01 [X(B1F3H10O5)] 0 1.5161693803 0.5666554794 -0.1859651446 0 0.3224976526 0.4051788959 2.6396485255 0 0.0162635338 1.3189619932 2.7083394246 0 -1.7537101746 -1.3801044509 2.6748577066 0 -2.6356040343 -0.9912682383 2.7357918541 0 -0.4761834772 -0.1556380061 2.7829423679 0 -1.6260116455 -1.5637915172 1.7298586104 0 0.9216321254 -0.1640340481 0.2183069839 0 0.6929080617 0.0926756131 1.1859380745 0 0.0387770169 2.9114060722 -1.7475610522 0 -0.0476120306 2.9388504377 -2.7090651481 0 -0.5052574841 2.1563717317 -1.4683634275 0 2.3194642396 1.678862064 -0.8857241733 0 2.7968801412 2.2205547795 -0.243960152 0 1.595852442 2.2492153298 -1.2384388401 0 -0.2627221897 -0.5229188349 -0.6275319712 0 -0.8978868547 -1.629199569 -0.034733075 0 -1.1705852263 0.5615113346 -0.6808149918 0 0.195385045 -0.8297718714 -1.9055053178 Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.5162,.5667,-.186;.3225,.4052,2.6396;.0163,1.319,2.7083;-1.7537,-1.3801,2.6749;-2.6356,-.9913,2.7358;-.4762,-.1556,2.7829;-1.626,-1.5638,1.7299;.9216,-.164,.2183;.6929,.0927,1.1859;.0388,2.9114,-1.7476;-.0476,2.9388,-2.7091;-.5053,2.1564,-1.4684;2.3195,1.6789,-.8857;2.7969,2.2206,-.244;1.5959,2.2492,-1.2384;-.2627,-.5229,-.6275;-.8979,-1.6292,-.0347;-1.1706,.5615,-.6808;.1954,-.8298,-1.9055; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-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 5H2O-BF3/ CONF31 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 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 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 495 A 441 A 441 632 495 41 41 557.4744426541 19 19 19 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) -0.0178260699 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.071648 0.000000 3.345547 0.966177 0.000000 4.760913 2.738451 3.227830 0.000000 5.310463 3.272564 3.517146 0.965735 0.000000 3.647683 0.986377 1.556443 1.772872 2.315944 0.000000 4.252351 2.915690 3.459011 0.971119 1.535891 2.100949 0.000000 1.025094 2.558488 3.036319 3.830264 4.435761 2.920841 3.276370 0.000000 1.668692 1.532363 2.068655 3.220544 3.828312 1.994707 2.901228 1.026900 0.000000 3.181057 5.060561 4.731959 6.417777 6.517947 5.495217 5.906891 3.755317 4.120503 0.000000 3.799836 5.930026 5.654767 7.109906 7.196527 6.318360 6.516838 4.374567 4.880587 0.965767 0.000000 2.873658 4.541764 4.291630 5.588522 5.667533 4.839404 5.032328 3.203928 3.569280 0.971598 1.536572 0.000000 1.540113 4.247163 4.283871 6.214963 6.693107 4.963885 5.737844 2.563023 3.074647 2.731934 3.242714 2.923446 0.000000 2.092598 4.211099 4.154608 6.495546 6.979012 5.051869 6.146479 3.068633 3.316501 3.216399 3.831948 3.522413 0.966032 0.000000 1.986217 4.479003 4.351727 6.301224 6.648343 5.123296 5.807772 2.898354 3.368022 1.766971 2.310696 2.115691 0.986572 1.559576 0.000000 2.132278 3.446493 3.820785 3.723384 4.142688 3.436829 2.915350 1.498979 2.140294 3.624908 4.045108 2.818585 3.403262 4.127341 3.392968 0.000000 3.266851 3.574962 4.129379 2.852431 3.332030 3.207571 1.910033 2.349764 2.643014 4.942491 5.361166 4.066940 4.692420 5.340008 4.765474 1.406663 0.000000 2.731950 3.644066 3.669974 3.920516 4.028723 3.604735 3.245870 2.390023 2.679026 2.850002 3.320634 1.899072 3.670273 4.322505 3.288232 1.415289 2.300217 0.000000 2.579011 4.711654 5.092809 5.008150 5.438954 4.784036 4.131845 2.341201 3.264270 3.747784 3.860993 3.098233 3.441644 4.339701 3.447673 1.391847 2.309571 2.302479 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.9837,.7307,-1.0238;1.6012,2.1076,-.0981;1.2499,2.5334,.6949;3.4982,.2255,.5006;3.6775,.1003,1.4412;2.3507,1.5454,.2105;2.8809,-.4868,.2666;-.0347,.3464,-.9744;.5979,1.0713,-.6153;-2.8369,.2972,1.5251;-3.4999,-.4021,1.5885;-1.9832,-.1666,1.5166;-2.4468,1.2117,-1.0195;-2.4971,2.1754,-1.0638;-2.7298,.966,-.1069;.0539,-.9678,-.2589;1.3691,-1.4473,-.3969;-.2368,-.7955,1.1154;-.8636,-1.8389,-.839; 1.3858393 0.7255246 0.6212222 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= 441 RedAO= T EigKep= 5.17D-05 NBF= 441 NBsUse= 441 1.00D-06 EigRej= -1.00D+00 NBFU= 441 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= 495 495 495 495 495 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.110865167001 -707.143164069912 -0.032298902911 -707.143318228034 -0.000154158122 -707.143475169008 -0.000156940974 -707.143484213800 -0.000009044792 -707.143484984213 -0.000000770413 -707.143485015458 -0.000000031245 -707.143485024037 -0.000000008579 -707.143485024072 -0.000000000035 -707.143485024133 -0.000000000060 -707.143485024 10 7.047332575171e+02 -2.793206839882e+03 8.238637250807e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415078856 LenY= 1414833336 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. PT1019.400S Sat Apr 22 19:07:08 2023 -24.65566 -24.65367 -24.64953 -19.16681 -19.13840 -19.13761 -19.13474 -19.13454 -6.86429 -1.20881 -1.16654 -1.16369 -1.06653 -1.03079 -1.02698 -1.01612 -1.01353 -0.59381 -0.58536 -0.55018 -0.54627 -0.54171 -0.53727 -0.52776 -0.50953 -0.50105 -0.44127 -0.43248 -0.43111 -0.41640 -0.41298 -0.40833 -0.40651 -0.39439 -0.38993 -0.37912 -0.37381 -0.34053 -0.33779 -0.33228 -0.33026 -0.00577 0.01712 0.02724 0.03301 0.07022 0.07785 0.08600 0.10063 0.11819 0.12967 0.13686 0.13996 0.14883 0.15218 0.15785 0.16746 0.16998 0.17721 0.18538 0.18861 0.19344 0.20750 0.21010 0.22050 0.22288 0.23459 0.24678 0.24934 0.25561 0.25675 0.26423 0.26816 0.27666 0.28252 0.28714 0.29814 0.29882 0.31724 0.32196 0.33577 0.34179 0.34902 0.36416 0.38062 0.39630 0.40804 0.42165 0.42805 0.44618 0.45784 0.46202 0.48630 0.49264 0.49523 0.50982 0.51977 0.52732 0.53231 0.54394 0.54871 0.56268 0.57295 0.59498 0.61244 0.61882 0.63312 0.66154 0.67362 0.68322 0.69358 0.69535 0.70723 0.71139 0.72540 0.75997 0.77995 0.78985 0.80668 0.81623 0.81895 0.82906 0.84554 0.85183 0.86818 0.87548 0.90059 0.91911 0.92397 0.93892 0.95952 0.96464 0.96953 0.98387 0.99208 1.00646 1.02245 1.03440 1.03986 1.04857 1.05751 1.07673 1.09014 1.09397 1.10740 1.11504 1.12443 1.13552 1.16004 1.17574 1.18052 1.18274 1.19661 1.21897 1.22556 1.23000 1.23741 1.24212 1.27854 1.28625 1.29067 1.30271 1.30907 1.31280 1.31926 1.33665 1.34316 1.34597 1.38118 1.38678 1.39077 1.40576 1.42273 1.43515 1.44373 1.46760 1.47684 1.48379 1.51229 1.51994 1.55217 1.55939 1.57581 1.58377 1.59520 1.60121 1.61834 1.63217 1.63694 1.65324 1.65928 1.66942 1.69937 1.71089 1.73328 1.76367 1.77986 1.78784 1.81043 1.81643 1.85837 1.87532 1.90886 1.99365 2.02687 2.03581 2.07540 2.11526 2.16396 2.17507 2.18641 2.24291 2.26878 2.29507 2.30804 2.34253 2.41522 2.51698 2.56203 2.61181 2.65185 2.69349 2.71420 2.72275 2.77362 2.77823 2.78741 2.79473 2.82372 2.82878 2.83939 2.85133 2.97330 3.05977 3.10850 3.11991 3.14651 3.16698 3.17207 3.22641 3.25569 3.29838 3.30796 3.32058 3.33448 3.35211 3.36068 3.36538 3.38769 3.43156 3.44521 3.45535 3.47209 3.48797 3.50568 3.52078 3.53534 3.54028 3.60474 3.65471 3.66940 3.70783 3.71936 3.76856 3.81017 3.81672 4.01066 4.02782 4.03352 4.04970 4.07977 4.12754 4.13865 4.14200 4.19082 4.19821 4.22904 4.27628 4.28077 4.33347 4.35762 4.43818 4.61101 4.61835 4.62313 4.63211 4.63734 4.66106 4.67001 4.69630 4.70509 4.71859 4.72377 4.75140 4.75340 4.77590 4.81161 4.81749 4.83800 4.84767 4.86479 4.88963 4.92189 4.94215 4.96278 4.98781 5.01330 5.03368 5.04010 5.05579 5.07584 5.08943 5.10353 5.13075 5.15166 5.16362 5.18661 5.19117 5.22496 5.25377 5.27278 5.29083 5.30164 5.31236 5.32664 5.34446 5.35165 5.38296 5.40655 5.42993 5.43024 5.45429 5.48891 5.50180 5.54771 5.56660 5.59298 5.60008 5.60528 5.62366 5.65926 5.69448 5.71590 5.72150 5.75144 5.75531 5.79276 5.80896 5.81880 5.89885 5.92138 6.07523 6.40620 6.44501 6.47206 6.48604 6.54655 6.56294 6.63965 6.64345 6.64508 6.65315 6.66865 6.70359 6.72556 6.75198 6.75554 6.78545 6.86274 6.89952 6.91355 6.93598 6.94768 6.95224 6.98782 7.00127 7.00438 7.03455 7.05314 7.07853 7.08330 7.13394 7.16507 7.21995 7.34472 7.35936 7.40075 7.43222 7.45221 7.64195 8.03925 8.04646 14.35659 14.35810 14.37976 14.38255 14.39629 14.40837 14.41589 14.41879 14.43910 14.44310 14.45102 14.46385 14.47122 14.48139 14.57891 14.66650 14.66919 14.67928 14.68490 14.77792 14.94465 15.04339 15.04445 15.07549 15.07627 15.99962 19.32658 19.34440 19.34651 19.36376 19.37549 19.37880 19.39498 19.40196 19.43847 19.45289 19.50294 19.55615 19.58547 19.61137 19.62318 49.99629 50.00223 50.01608 50.02965 50.10302 66.98118 67.05998 67.07129 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.646320 -0.785911 0.290281 -0.706317 0.291149 0.486042 0.395579 -1.157064 0.690712 -0.705267 0.294423 0.389298 -0.785874 0.294266 0.487204 1.288848 -0.481712 -0.449238 -0.482740 -0.00000 -1.5322 5.4214 4.2240 7.0414 -49.9764 -52.8621 -55.9178 -2.4132 6.5783 -2.5672 2.9424 0.0567 -2.9990 -2.4132 6.5783 -2.5672 -44.1095 30.3023 7.9324 -16.9231 -10.4047 43.0066 19.9849 0.3502 10.4366 20.8482 -1275.9737 -499.7088 -314.0734 6.6269 43.1089 -54.9058 1.9424 29.8069 -6.6800 -284.6813 -230.9389 -132.6504 -32.0371 31.7646 17.4808 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-131 LAMSABHI 22-Apr-2023 0 Single Point 5H2O-BF3/ CONF31water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.143485 RMSD=2.884e-09 Dipole=-0.1536827,2.5325942,1.1121785 Quadrupole=4.1129644,-3.539999,-0.5729654,3.8690949,-2.3917388,0.2883143 PG=C01 [X(B1F3H10O5)] 0 1.5161693803 0.5666554794 -0.1859651446 0 0.3224976526 0.4051788959 2.6396485255 0 0.0162635338 1.3189619932 2.7083394246 0 -1.7537101746 -1.3801044509 2.6748577066 0 -2.6356040343 -0.9912682383 2.7357918541 0 -0.4761834772 -0.1556380061 2.7829423679 0 -1.6260116455 -1.5637915172 1.7298586104 0 0.9216321254 -0.1640340481 0.2183069839 0 0.6929080617 0.0926756131 1.1859380745 0 0.0387770169 2.9114060722 -1.7475610522 0 -0.0476120306 2.9388504377 -2.7090651481 0 -0.5052574841 2.1563717317 -1.4683634275 0 2.3194642396 1.678862064 -0.8857241733 0 2.7968801412 2.2205547795 -0.243960152 0 1.595852442 2.2492153298 -1.2384388401 0 -0.2627221897 -0.5229188349 -0.6275319712 0 -0.8978868547 -1.629199569 -0.034733075 0 -1.1705852263 0.5615113346 -0.6808149918 0 0.195385045 -0.8297718714 -1.9055053178