Gaussian 16 GINC-CIBELES2-158 LAMSABHI Optimization 5H2O-BF3/ CONF9 water EM64L-G16RevC.01 21-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:-.9304,1.1366,-.6841;1.7969,1.8478,.426;2.3687,2.3158,-.1935;-2.7124,.1861,1.8334;-2.0163,-.4573,1.657;2.34,1.0914,.7566;-2.3588,.718,2.5544;-.0182,.6918,-.8771;.721,1.1918,-.3486;-2.2744,1.702,-.3694;-2.8715,1.3772,-1.0537;-2.5225,1.1984,.4433;3.1532,-.3488,1.2133;3.1024,-.8492,.3915;2.5255,-.7957,1.7917;-.0167,-.8039,-.7087;1.19,-1.2808,-1.205;-.1454,-1.1436,.6426;-1.0907,-1.3052,-1.4225; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070955/Gau-782.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070955/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/water/CONF9/ #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/ CONF9 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 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 12 13 9 16 11 12 14 15 17 18 19 1.0331 1.4916 0.9643 0.988 1.4792 0.9642 0.9632 1.7301 1.7158 1.0371 1.5052 0.9646 0.9877 0.9636 0.9634 1.3892 1.3993 1.3835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 1 1 9 1 1 11 6 6 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 7 12 12 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.1062 108.068 103.6249 103.9098 99.4482 103.7696 109.0648 114.0687 114.9175 106.2858 101.9268 104.8698 100.597 103.9121 103.6896 107.5812 110.4353 107.5487 109.9727 111.4462 109.8076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 8 2 2 4 1 6 9 12 1 6 9 12 10 13 8 10 10 13 8 10 5 4 7 2 5 4 7 2 -1 -1 -1 -1 -2 -2 -2 -2 176.902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.7056 179.8095 172.3517 181.4997 173.9249 182.5557 174.5979 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 3 6 6 3 3 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 16 1 16 1 16 14 15 14 15 1 11 1 11 11 12 11 12 17 18 19 17 18 19 -111.4464 119.405 137.6579 8.5092 -71.1377 -177.4006 40.8801 -65.3828 -15.3541 93.6928 90.6645 -160.2886 164.5747 -86.3944 -66.268 42.7628 170.4595 -69.5119 50.2963 -62.5302 57.4984 177.3066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 404 267 557.7193923611 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= 2.14D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Berny optimization. local minimum Step number 35 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00187 0.00467 0.00594 0.00843 0.00956 0.01293 0.01697 0.02104 0.02634 0.02864 0.03007 0.03389 0.03495 0.04699 0.05164 0.05992 0.06501 0.07084 0.07305 0.07680 0.08404 0.09509 0.09919 0.11525 0.11925 0.12179 0.13052 0.13351 0.14110 0.15690 0.16509 0.24171 0.25425 0.25601 0.32327 0.38167 0.42042 0.44422 0.46202 0.48222 0.49838 0.50835 0.54299 0.54627 0.54723 0.54877 0.56016 0.58324 0.70557 0.95494 -5.15272701e-09 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 1.94066 2.89022 1.82588 1.86499 2.89511 1.83562 1.82492 3.33651 3.33101 1.93978 2.83046 1.82557 1.86468 1.83437 1.82511 2.65764 2.67540 2.63185 1.84405 1.92832 1.78864 1.83322 1.68851 1.95172 1.90602 1.99637 2.00686 1.93736 1.78112 1.84865 1.67275 1.95195 1.83222 1.88242 1.92400 1.88847 1.90528 1.94245 1.92090 3.09008 2.99508 3.12603 2.92552 3.11473 2.98297 3.18589 3.02563 -1.82399 2.19809 2.50411 0.24301 -1.85102 2.56521 0.12870 -1.73826 0.07282 2.06176 1.94346 -2.35079 2.52004 -1.80323 -1.51015 0.44977 3.12464 -1.07986 1.02152 -0.93206 1.14662 -3.03519 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 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 0.00001 -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 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00005 -0.00000 -0.00002 0.00032 0.00000 0.00000 -0.00002 0.00018 -0.00009 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00000 -0.00007 -0.00001 -0.00000 -0.00001 0.00000 0.00002 0.00002 0.00001 -0.00005 0.00003 0.00006 0.00003 0.00036 0.00001 0.00001 -0.00003 0.00001 -0.00000 -0.00000 0.00002 -0.00003 0.00011 0.00011 -0.00011 -0.00001 -0.00009 0.00002 0.00009 -0.00014 -0.00023 -0.00008 -0.00017 -0.00000 -0.00009 -0.00010 -0.00019 -0.00002 -0.00004 -0.00005 -0.00007 0.00009 0.00015 0.00012 0.00018 -0.00008 -0.00009 -0.00008 -0.00003 -0.00004 -0.00003 0.00001 -0.00006 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00007 0.00004 -0.00001 0.00005 0.00001 0.00000 0.00000 -0.00000 -0.00002 -0.00003 -0.00000 -0.00000 0.00005 -0.00003 0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00004 0.00005 0.00011 0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00003 -0.00001 0.00004 -0.00001 -0.00015 -0.00002 0.00006 0.00008 0.00004 0.00003 0.00001 0.00009 -0.00001 0.00007 -0.00008 -0.00015 -0.00001 -0.00008 -0.00003 -0.00004 -0.00002 -0.00002 0.00005 0.00001 0.00009 0.00005 0.00009 0.00011 0.00008 0.00008 0.00010 0.00008 -0.00001 -0.00000 -0.00000 -0.00003 0.00033 -0.00000 -0.00000 0.00005 0.00022 -0.00009 0.00004 0.00000 -0.00000 -0.00000 -0.00000 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00005 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00006 0.00005 0.00002 0.00008 0.00046 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00010 -0.00004 -0.00014 0.00006 -0.00001 0.00006 0.00011 -0.00013 -0.00014 -0.00010 -0.00010 -0.00008 -0.00024 -0.00012 -0.00027 -0.00005 -0.00008 -0.00006 -0.00009 0.00014 0.00017 0.00021 0.00023 0.00002 0.00002 0.00000 0.00006 0.00006 0.00004 1.94065 2.89021 1.82588 1.86496 2.89544 1.83562 1.82492 3.33655 3.33124 1.93969 2.83050 1.82557 1.86468 1.83437 1.82511 2.65761 2.67539 2.63183 1.84404 1.92831 1.78859 1.83322 1.68852 1.95171 1.90603 1.99637 2.00688 1.93730 1.78117 1.84867 1.67284 1.95241 1.83225 1.88241 1.92399 1.88845 1.90529 1.94247 1.92090 3.09009 2.99518 3.12599 2.92538 3.11479 2.98296 3.18596 3.02575 -1.82412 2.19794 2.50402 0.24290 -1.85111 2.56497 0.12858 -1.73853 0.07277 2.06168 1.94340 -2.35088 2.52018 -1.80306 -1.50994 0.44999 3.12466 -1.07984 1.02152 -0.93201 1.14668 -3.03514 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000004 0.000760 0.000293 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.266471e-09 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 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 12 13 9 16 11 12 14 15 17 18 19 1.027 1.5294 0.9662 0.9869 1.532 0.9714 0.9657 1.7656 1.7627 1.0265 1.4978 0.966 0.9867 0.9707 0.9658 1.4064 1.4158 1.3927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 5 5 7 1 1 9 1 1 11 6 6 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 7 12 12 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.656 110.4848 102.4815 105.0355 96.7446 111.8255 109.2069 114.3835 114.9844 111.0028 102.0506 105.9196 95.8418 111.8387 104.9785 107.8546 110.2373 108.2013 109.1643 111.2939 110.0594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 8 2 2 1 6 9 12 1 6 9 10 13 8 10 10 13 8 5 4 7 2 5 4 7 -1 -1 -1 -1 -2 -2 -2 177.0485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.6056 179.1082 167.6197 178.4611 170.9117 182.5381 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3 3 6 6 3 3 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 1 16 1 16 14 15 14 15 1 11 1 11 11 12 11 12 17 18 19 17 18 -104.507 125.941 143.4752 13.9232 -106.0558 146.9756 7.3737 -99.5949 4.1725 118.13 111.3523 -134.6902 144.3877 -103.3175 -86.5252 25.7696 179.0288 -61.8713 58.5288 -53.4034 65.6966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0177592027 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:-.9304,1.1366,-.6841;1.7969,1.8478,.426;2.3687,2.3158,-.1935;-2.7124,.1861,1.8334;-2.0163,-.4573,1.657;2.34,1.0914,.7566;-2.3588,.718,2.5544;-.0182,.6918,-.8771;.721,1.1918,-.3486;-2.2744,1.702,-.3694;-2.8715,1.3772,-1.0537;-2.5225,1.1984,.4433;3.1532,-.3488,1.2133;3.1024,-.8492,.3915;2.5255,-.7957,1.7917;-.0167,-.8039,-.7087;1.19,-1.2808,-1.205;-.1454,-1.1436,.6426;-1.0907,-1.3052,-1.4225; 0.000000 3.029294 0.000000 3.537717 0.964253 0.000000 3.227534 5.007592 5.870402 0.000000 3.033238 4.622702 5.508421 0.964199 0.000000 3.573992 0.988046 1.550032 5.244615 4.710276 0.000000 3.564211 4.803769 5.696741 0.963236 1.517905 5.044796 0.000000 1.033057 2.515709 2.966769 3.855044 3.425565 2.896478 4.153806 0.000000 1.686046 1.479167 2.000609 4.190531 3.772860 1.962834 4.258700 1.037123 0.000000 1.491626 4.150836 4.686775 2.709617 2.972419 4.788849 3.086080 2.523596 3.038557 0.000000 1.990542 4.919883 5.392642 3.127239 3.383011 5.524368 3.703534 2.939780 3.665712 0.964557 0.000000 1.951806 4.367954 5.057419 1.730068 2.114352 4.873706 2.171234 2.876003 3.338700 0.987741 1.547575 0.000000 4.741602 2.698912 3.113628 5.922496 5.189641 1.715844 5.772191 3.938333 3.275472 6.014087 6.664506 5.932931 0.000000 4.622135 2.996539 3.301219 6.079734 5.287369 2.116790 6.079383 3.704347 3.222532 5.999779 6.537054 5.986185 0.963614 0.000000 4.669807 3.063334 3.694227 5.329320 4.556403 2.160388 5.170051 3.975617 3.433272 5.826471 6.476554 5.592547 0.963445 1.515325 0.000000 2.145038 3.407060 3.960808 3.835331 3.116944 3.360553 4.295328 1.505208 2.157935 3.389988 3.609219 3.408151 3.734902 3.307708 3.565754 0.000000 3.257520 3.579994 3.917642 5.158771 4.376043 3.285996 5.542784 2.336375 2.658428 4.647299 4.856323 4.758772 3.251331 2.528259 3.316444 1.389172 0.000000 2.752430 3.573185 4.357417 3.126646 2.236158 3.344462 3.466956 2.386307 2.680869 3.695152 4.082132 3.342931 3.440646 3.270730 2.928299 1.399296 2.283805 0.000000 2.555972 4.657892 5.156441 3.931275 3.325488 4.718207 4.638655 2.331455 3.266510 3.398984 3.240740 3.434974 5.086522 4.591299 4.864874 1.383546 2.291169 2.276906 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:1.0595,-.3836,-1.148;-1.5685,-1.8683,-.8908;-2.073,-1.9287,-1.7104;2.6894,-.9499,1.5795;1.9207,-.3966,1.7604;-2.2035,-1.5112,-.2233;2.3981,-1.8364,1.8187;.101,.0003,-1.1146;-.5753,-.7827,-1.0424;2.4602,-.8955,-1.1198;3.0184,-.1734,-1.4318;2.6374,-.9519,-.1497;-3.192,-.7079,.9264;-3.1964,.1847,.5633;-2.6291,-.6346,1.7048;-.0865,1.0958,-.0995;-1.3386,1.6576,-.3148;-.012,.5774,1.1981;.9234,2.0214,-.2933; 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0.000000 3.064290 0.000000 3.576681 0.966217 0.000000 3.208039 5.291385 6.124075 0.000000 2.907106 4.722546 5.587975 0.971370 0.000000 3.607592 0.986912 1.556353 5.552012 4.851318 0.000000 3.786973 5.441360 6.314001 0.965706 1.537155 5.694216 0.000000 1.026953 2.557927 3.043873 3.810273 3.268992 2.920462 4.380683 0.000000 1.673890 1.532027 2.077678 4.292529 3.724480 1.993652 4.677630 1.026490 0.000000 1.529436 4.171834 4.685391 2.733947 2.930179 4.834518 3.235693 2.555364 3.043307 0.000000 2.081237 4.937664 5.355569 3.207836 3.499883 5.605869 3.830643 3.052375 3.701743 0.966050 0.000000 1.985700 4.540097 5.199043 1.765603 2.112761 5.069902 2.306025 2.908079 3.427156 0.986749 1.558799 0.000000 4.711685 2.735504 3.175704 6.161682 5.293259 1.762697 6.327675 3.867603 3.243727 6.042237 6.774194 6.090890 0.000000 4.242859 2.926649 3.416886 5.702961 4.796810 2.097064 5.996878 3.337954 2.944812 5.639308 6.292452 5.660232 0.970705 0.000000 5.073022 3.236221 3.830439 6.013049 5.137985 2.303578 6.067051 4.335943 3.749637 6.278553 7.067452 6.188616 0.965807 1.536120 0.000000 2.137320 3.441324 4.054005 3.634322 2.853748 3.389275 4.291059 1.497815 2.143809 3.434814 3.855523 3.397723 3.635576 2.847683 3.959921 0.000000 3.272175 3.503469 3.956952 4.951014 4.092087 3.140358 5.530587 2.347978 2.598900 4.714049 5.133591 4.765147 2.865403 1.940336 3.362851 1.406361 0.000000 2.698749 3.703950 4.534663 2.855000 1.911081 3.541961 3.327196 2.390577 2.733974 3.625929 4.230115 3.244536 3.618611 2.978832 3.585083 1.415761 2.299888 0.000000 2.624444 4.706182 5.232341 3.717216 3.120070 4.744817 4.571006 2.342279 3.265579 3.583828 3.670557 3.499908 4.950691 4.090332 5.270703 1.392714 2.310863 2.301440 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:.992,-.861,-.9197;-1.7183,-2.0713,-.1585;-2.2018,-2.471,-.8934;2.8545,-.0369,1.5589;1.9641,.3506,1.5376;-2.3573,-1.4599,.2796;2.8715,-.5818,2.356;.0601,-.4369,-1.0004;-.6461,-1.1102,-.6816;2.3743,-1.4816,-.712;2.9797,-1.2229,-1.419;2.6898,-1.0154,.0984;-3.2746,-.1024,.9298;-2.7206,.5896,.5344;-3.1498,-.008,1.8828;-.0515,.9298,-.3979;-1.3658,1.3858,-.6038;.2089,.8748,.9926;.8755,1.7587,-1.0251; 1.3317943 0.7344374 0.6419373 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= 2.14D-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 -2.56469625e-01 -1.88760690e+00 -8.08495065e-03 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 0.002860914 -0.002364454 -0.000512784 0.000450820 0.002084501 0.001352936 0.001054158 0.002030824 -0.001096475 -0.002473183 0.000941450 -0.000545369 0.003757188 -0.003712492 -0.001960867 0.000711367 -0.000797760 0.000488305 0.000039094 0.001996020 0.003292722 -0.000208340 0.002105803 0.000747391 -0.002238243 -0.002696928 -0.001934727 -0.001448934 0.001644119 0.000516761 -0.001781627 0.000322227 -0.001978775 -0.000179362 -0.000271038 0.000652906 0.001856048 0.001614520 0.001121355 0.000058935 -0.001951929 -0.003902396 -0.001943662 -0.001451922 0.003058154 0.001009656 0.007591652 0.000057295 0.008410532 -0.002866370 -0.002434371 -0.001331099 -0.000696300 0.009300204 -0.008604261 -0.003521925 -0.006222263 0.009300204 0.003005827 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -707.107184795621 -707.107193765740 -0.000008970120 -707.107193790711 -0.000000024971 -707.107193865841 -0.000000075129 -707.107193868626 -0.000000002785 -707.107193868779 -0.000000000153 -707.107193868813 -0.000000000034 -707.107193869 7 7.048366292178e+02 -2.794387396518e+03 8.243870014945e+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) PT11024.700S Fri Apr 21 22:38:42 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 0.578923 -0.765706 0.336332 -0.604550 0.312922 0.444194 0.311540 -0.907016 0.571806 -0.735109 0.321607 0.427917 -0.576117 0.302885 0.300991 0.911599 -0.413759 -0.416365 -0.402094 -0.00000 -24.65719 -24.65480 -24.65093 -19.16807 -19.13837 -19.13820 -19.13581 -19.13509 -6.87424 -1.21211 -1.16914 -1.16601 -1.06801 -1.03219 -1.02856 -1.01762 -1.01488 -0.59704 -0.58650 -0.54984 -0.54777 -0.54491 -0.53919 -0.53064 -0.51243 -0.50337 -0.44591 -0.43555 -0.42878 -0.41792 -0.41319 -0.40802 -0.40342 -0.39508 -0.38919 -0.37985 -0.36893 -0.34453 -0.33629 -0.33239 -0.33184 -0.00491 0.01811 0.02982 0.03074 0.07406 0.07830 0.09204 0.10194 0.12240 0.12809 0.14058 0.14405 0.15072 0.15726 0.16270 0.17256 0.17313 0.17732 0.18462 0.19755 0.20283 0.20826 0.21289 0.23066 0.23264 0.24211 0.24664 0.25656 0.26580 0.27232 0.27552 0.28105 0.28817 0.29445 0.29860 0.31101 0.32051 0.32694 0.33735 0.34177 0.35743 0.36574 0.37515 0.38988 0.40590 0.42552 0.43620 0.47022 0.48852 0.50151 0.50677 0.51735 0.52072 0.53312 0.54348 0.54694 0.55563 0.57604 0.58711 0.63938 0.64761 0.66810 0.69922 0.74857 0.92238 0.93823 0.93886 0.94899 0.96807 0.97337 0.98425 0.99884 1.00205 1.02024 1.02984 1.07257 1.07924 1.08328 1.09389 1.09992 1.16924 1.22515 1.22943 1.24035 1.25052 1.28055 1.29080 1.30584 1.32144 1.33817 1.34693 1.35110 1.35631 1.36859 1.37570 1.38330 1.39443 1.40217 1.41684 1.43080 1.45197 1.47276 1.48284 1.52313 1.53592 1.57544 1.58389 1.59051 1.61661 1.63261 1.64548 1.72997 1.73963 1.75337 1.76496 1.80217 1.86265 1.94920 1.97184 2.00151 2.00893 2.01510 2.02426 2.04666 2.08774 2.18196 2.19749 2.25861 2.28319 2.31455 2.33930 2.36704 2.37619 2.40685 2.59184 2.60818 2.62049 2.65635 2.67808 2.69359 2.73291 2.73848 2.81515 2.86804 3.08004 3.08285 3.09547 3.10844 3.11627 3.15671 3.16481 3.19325 3.23232 3.25464 3.29059 3.30397 3.32268 3.32507 3.45372 3.58358 3.65943 3.69747 3.70482 3.76931 3.78782 3.79717 3.80492 3.80707 3.83015 3.83428 3.87076 3.87727 3.87927 3.89096 3.90483 3.92815 3.94996 3.96845 4.08061 4.23666 4.25348 4.37595 4.63227 4.64859 4.98547 4.98835 4.99227 5.00247 5.06776 5.34275 5.36331 5.38137 5.40381 5.52947 5.60811 5.61789 5.64263 5.64614 5.76347 6.29295 6.31958 6.33944 6.36977 6.42193 6.43919 6.48190 6.60068 6.62755 14.53030 49.85531 49.86649 49.88211 49.90943 49.94869 66.81881 66.83032 66.84380 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 0.579860 -0.753892 0.335146 -0.655638 0.321452 0.436720 0.323421 -0.867776 0.570922 -0.745651 0.332556 0.431148 -0.645368 0.323767 0.316440 0.903579 -0.407441 -0.402410 -0.396834 -0.00000 7.43771156e-02 -2.03810380e+00 6.95330783e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1890 -5.1803 1.7674 5.4768 -51.0956 -62.4726 -43.6302 -1.2149 -2.0424 5.4170 1.3039 -10.0731 8.7692 -1.2149 -2.0424 5.4170 28.3928 -0.9915 26.0336 -17.2998 -26.8180 -4.5791 4.7703 -17.0479 -2.9161 -14.7571 -1368.2652 -569.2667 -258.2260 -31.7866 -54.8659 37.1363 34.8639 -2.3617 -5.6436 -283.6094 -153.5156 -135.5008 13.1585 30.0456 -24.1235 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.1071939 2.138E-9 6.812E-6 0.7156761,-4.8528461,4.13717,-1.8486941,0.7219933,-6.6768511 C01 [X(B1F3H10O5)] 0.1120451 1.838003 1.1189615 -0.000003346 -0.000003662 -0.000001781 0.000004653 0.000008149 -0.000003533 -0.000004380 0.000003414 -0.000001336 0.000000637 -0.000009581 0.000004351 -0.000000720 0.000000400 0.000003192 -0.000009231 0.000013303 -0.000007500 -0.000001081 0.000002150 -0.000005091 0.000006769 0.000004722 0.000001286 -0.000008879 -0.000003824 -0.000008690 0.000003269 -0.000005446 -0.000002405 -0.000003982 -0.000013733 -0.000008215 -0.000004220 -0.000001690 -0.000007836 -0.000004606 0.000012423 0.000010587 0.000004374 0.000002138 0.000003950 0.000006432 0.000009490 0.000003125 0.000009812 -0.000021616 0.000008836 -0.000003423 0.000006112 0.000008730 0.000002386 0.000000716 -0.000005412 0.000005536 -0.000003466 0.000007742 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:-.9029,1.1359,-.6434;1.9041,1.8982,.3207;2.4269,2.4007,-.3179;-2.848,-.0282,1.6266;-1.9975,-.4825,1.5092;2.4809,1.1504,.6074;-2.8186,.331,2.5225;-.0142,.6551,-.8272;.7499,1.1757,-.3813;-2.2225,1.8218,-.2867;-2.8454,1.7788,-1.0239;-2.5846,1.2228,.4088;3.264,-.3941,.9365;2.6501,-.9304,.4095;3.1255,-.68,1.8486;-.0339,-.8138,-.5349;1.2334,-1.3338,-.8535;-.2958,-1.0364,.8385;-1.0306,-1.3987,-1.3122; Gaussian 16 GINC-CIBELES2-158 LAMSABHI Optimization 5H2O-BF3/ CONF9 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:-.9029,1.1359,-.6434;1.9041,1.8982,.3207;2.4269,2.4007,-.3179;-2.848,-.0282,1.6266;-1.9975,-.4825,1.5092;2.4809,1.1504,.6074;-2.8186,.331,2.5225;-.0142,.6551,-.8272;.7499,1.1757,-.3813;-2.2225,1.8218,-.2867;-2.8454,1.7788,-1.0239;-2.5846,1.2228,.4088;3.264,-.3941,.9365;2.6501,-.9304,.4095;3.1255,-.68,1.8486;-.0339,-.8138,-.5349;1.2334,-1.3338,-.8535;-.2958,-1.0364,.8385;-1.0306,-1.3987,-1.3122; Optimization 5H2O-BF3/ CONF9 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/CONF9/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 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 12 13 9 16 11 12 14 15 17 18 19 1.027 1.5294 0.9662 0.9869 1.532 0.9714 0.9657 1.7656 1.7627 1.0265 1.4978 0.966 0.9867 0.9707 0.9658 1.4064 1.4158 1.3927 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 1 1 9 1 1 11 6 6 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 7 12 12 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.656 110.4848 102.4815 105.0355 96.7446 111.8255 109.2069 114.3835 114.9844 111.0028 102.0506 105.9196 95.8418 111.8387 104.9785 107.8546 110.2373 108.2013 109.1643 111.2939 110.0594 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 8 2 2 4 1 6 9 12 1 6 9 12 10 13 8 10 10 13 8 10 5 4 7 2 5 4 7 2 -1 -1 -1 -1 -2 -2 -2 -2 177.0485 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.6056 179.1082 167.6197 178.4611 170.9117 182.5381 173.3561 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 3 6 6 3 3 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 16 1 16 1 16 14 15 14 15 1 11 1 11 11 12 11 12 17 18 19 17 18 19 -104.507 125.941 143.4752 13.9232 -106.0558 146.9756 7.3737 -99.5949 4.1725 118.13 111.3523 -134.6902 144.3877 -103.3175 -86.5252 25.7696 179.0288 -61.8713 58.5288 -53.4034 65.6966 -173.9033 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00036 0.00092 0.00254 0.00413 0.00606 0.00777 0.00959 0.00972 0.01064 0.01203 0.01279 0.01304 0.01461 0.01848 0.02068 0.02315 0.02447 0.02951 0.03239 0.03398 0.03489 0.04033 0.04637 0.05045 0.06357 0.06771 0.07605 0.08135 0.08394 0.08479 0.10017 0.10629 0.14202 0.18154 0.19304 0.26877 0.28657 0.32488 0.33443 0.34968 0.39462 0.45129 0.45176 0.49313 0.49815 0.52290 0.52401 0.52474 0.52629 0.61990 0.67434 Angle between quadratic step and forces= 65.81 degrees. 1 2 0.00047714 0.00000030 0.00000032 0.00000009 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 1.94066 2.89022 1.82588 1.86499 2.89511 1.83562 1.82492 3.33651 3.33101 1.93978 2.83046 1.82557 1.86468 1.83437 1.82511 2.65764 2.67540 2.63185 1.84405 1.92832 1.78864 1.83322 1.68851 1.95172 1.90602 1.99637 2.00686 1.93736 1.78112 1.84865 1.67275 1.95195 1.83222 1.88242 1.92400 1.88847 1.90528 1.94245 1.92090 3.09008 2.99508 3.12603 2.92552 3.11473 2.98297 3.18589 3.02563 -1.82399 2.19809 2.50411 0.24301 -1.85102 2.56521 0.12870 -1.73826 0.07282 2.06176 1.94346 -2.35079 2.52004 -1.80323 -1.51015 0.44977 3.12464 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0.00013 -0.00020 0.00006 -0.00005 0.00044 0.00110 0.00008 -0.00001 0.00001 -0.00007 0.00004 0.00004 -0.00001 0.00005 0.00013 -0.00010 -0.00004 0.00011 0.00001 -0.00002 0.00002 0.00003 -0.00002 0.00004 -0.00001 -0.00073 -0.00121 -0.00058 -0.00107 0.00006 -0.00015 -0.00006 -0.00027 -0.00021 -0.00032 0.00000 -0.00011 0.00014 0.00018 0.00013 0.00024 0.00029 0.00024 1.94068 2.89011 1.82588 1.86496 2.89550 1.83562 1.82492 3.33682 3.33113 1.93967 2.83055 1.82558 1.86467 1.83436 1.82510 2.65757 2.67535 2.63185 1.84404 1.92851 1.78846 1.83321 1.68843 1.95127 1.90602 1.99636 2.00698 1.93717 1.78118 1.84860 1.67320 1.95305 1.83230 1.88241 1.92401 1.88840 1.90532 1.94249 1.92089 3.09013 2.99522 3.12593 2.92548 3.11484 2.98298 3.18587 3.02566 -1.82396 2.19807 2.50415 0.24299 -1.85175 2.56399 0.12811 -1.73933 0.07288 2.06161 1.94340 -2.35106 2.51983 -1.80355 -1.51015 0.44966 3.12478 -1.07968 1.02165 -0.93182 1.14691 -3.03495 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000004 0.003145 0.000477 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.632150e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 558.0645970762 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) -0.0177790881 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.064290 0.000000 3.576681 0.966217 0.000000 3.208039 5.291385 6.124075 0.000000 2.907106 4.722546 5.587975 0.971370 0.000000 3.607592 0.986912 1.556353 5.552012 4.851318 0.000000 3.786973 5.441360 6.314001 0.965706 1.537155 5.694216 0.000000 1.026953 2.557927 3.043873 3.810273 3.268992 2.920462 4.380683 0.000000 1.673890 1.532027 2.077678 4.292529 3.724480 1.993652 4.677630 1.026490 0.000000 1.529436 4.171834 4.685391 2.733947 2.930179 4.834518 3.235693 2.555364 3.043307 0.000000 2.081237 4.937664 5.355569 3.207836 3.499883 5.605869 3.830643 3.052375 3.701743 0.966050 0.000000 1.985700 4.540097 5.199043 1.765603 2.112761 5.069902 2.306025 2.908079 3.427156 0.986749 1.558799 0.000000 4.711685 2.735504 3.175704 6.161682 5.293259 1.762697 6.327675 3.867603 3.243727 6.042237 6.774194 6.090890 0.000000 4.242859 2.926649 3.416886 5.702961 4.796810 2.097064 5.996878 3.337954 2.944812 5.639308 6.292452 5.660232 0.970705 0.000000 5.073022 3.236221 3.830439 6.013049 5.137985 2.303578 6.067051 4.335943 3.749637 6.278553 7.067452 6.188616 0.965807 1.536120 0.000000 2.137320 3.441324 4.054005 3.634322 2.853748 3.389275 4.291059 1.497815 2.143809 3.434814 3.855523 3.397723 3.635576 2.847683 3.959921 0.000000 3.272175 3.503469 3.956952 4.951014 4.092087 3.140358 5.530587 2.347978 2.598900 4.714049 5.133591 4.765147 2.865403 1.940336 3.362851 1.406361 0.000000 2.698749 3.703950 4.534663 2.855000 1.911081 3.541961 3.327196 2.390577 2.733974 3.625929 4.230115 3.244536 3.618611 2.978832 3.585083 1.415761 2.299888 0.000000 2.624444 4.706182 5.232341 3.717216 3.120070 4.744817 4.571006 2.342279 3.265579 3.583828 3.670557 3.499908 4.950691 4.090332 5.270703 1.392714 2.310863 2.301440 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:.992,-.861,-.9197;-1.7183,-2.0713,-.1585;-2.2018,-2.471,-.8934;2.8545,-.0369,1.5589;1.9641,.3506,1.5376;-2.3573,-1.4599,.2796;2.8715,-.5818,2.356;.0601,-.4369,-1.0004;-.6461,-1.1102,-.6816;2.3743,-1.4816,-.712;2.9797,-1.2229,-1.419;2.6898,-1.0154,.0984;-3.2746,-.1024,.9298;-2.7206,.5896,.5344;-3.1498,-.008,1.8828;-.0515,.9298,-.3979;-1.3658,1.3858,-.6038;.2089,.8748,.9926;.8755,1.7587,-1.0251; 1.3317943 0.7344374 0.6419373 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= 2.14D-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 -707.107193868811 -707.107193869 1 7.048366372105e+02 -2.794387395359e+03 8.243869923423e+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= 2.63D+01 1.20D+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= 1.60D+00 1.53D-01. 57 vectors produced by pass 2 Test12= 1.48D-14 1.67D-09 XBig12= 2.50D-02 2.44D-02. 57 vectors produced by pass 3 Test12= 1.48D-14 1.67D-09 XBig12= 7.03D-05 1.17D-03. 57 vectors produced by pass 4 Test12= 1.48D-14 1.67D-09 XBig12= 1.57D-07 4.06D-05. 35 vectors produced by pass 5 Test12= 1.48D-14 1.67D-09 XBig12= 2.07D-10 1.31D-06. 6 vectors produced by pass 6 Test12= 1.48D-14 1.67D-09 XBig12= 1.79D-13 3.86D-08. 1 vectors produced by pass 7 Test12= 1.48D-14 1.67D-09 XBig12= 2.16D-16 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 327 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 73.356 -0.423 68.581 -1.349 0.926 68.376 68.914 -0.101 64.276 -1.362 0.219 66.208 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2337.400S Fri Apr 21 22:43:36 2023 -24.65719 -24.65480 -24.65093 -19.16807 -19.13837 -19.13820 -19.13581 -19.13509 -6.87424 -1.21211 -1.16914 -1.16601 -1.06801 -1.03219 -1.02856 -1.01762 -1.01488 -0.59704 -0.58650 -0.54984 -0.54777 -0.54491 -0.53919 -0.53064 -0.51243 -0.50337 -0.44591 -0.43555 -0.42878 -0.41792 -0.41319 -0.40802 -0.40342 -0.39508 -0.38919 -0.37985 -0.36893 -0.34453 -0.33629 -0.33239 -0.33184 -0.00491 0.01811 0.02982 0.03074 0.07406 0.07830 0.09204 0.10194 0.12240 0.12809 0.14058 0.14405 0.15072 0.15726 0.16270 0.17256 0.17313 0.17732 0.18462 0.19755 0.20283 0.20826 0.21289 0.23066 0.23264 0.24211 0.24664 0.25656 0.26580 0.27232 0.27552 0.28105 0.28817 0.29445 0.29860 0.31101 0.32051 0.32694 0.33735 0.34177 0.35743 0.36574 0.37515 0.38988 0.40590 0.42552 0.43620 0.47022 0.48852 0.50151 0.50677 0.51735 0.52072 0.53312 0.54348 0.54694 0.55563 0.57604 0.58711 0.63938 0.64761 0.66810 0.69922 0.74857 0.92238 0.93823 0.93886 0.94899 0.96807 0.97337 0.98425 0.99884 1.00205 1.02024 1.02984 1.07257 1.07924 1.08328 1.09389 1.09992 1.16924 1.22515 1.22943 1.24035 1.25052 1.28055 1.29080 1.30584 1.32144 1.33817 1.34693 1.35110 1.35631 1.36859 1.37570 1.38330 1.39443 1.40217 1.41684 1.43080 1.45197 1.47276 1.48284 1.52313 1.53592 1.57544 1.58389 1.59051 1.61661 1.63261 1.64548 1.72997 1.73963 1.75337 1.76496 1.80217 1.86265 1.94920 1.97184 2.00151 2.00893 2.01510 2.02426 2.04666 2.08774 2.18196 2.19749 2.25861 2.28319 2.31455 2.33930 2.36704 2.37619 2.40685 2.59184 2.60818 2.62049 2.65635 2.67808 2.69359 2.73291 2.73848 2.81515 2.86804 3.08004 3.08285 3.09547 3.10844 3.11627 3.15671 3.16481 3.19325 3.23232 3.25464 3.29059 3.30397 3.32268 3.32507 3.45372 3.58358 3.65943 3.69747 3.70482 3.76931 3.78782 3.79717 3.80492 3.80707 3.83015 3.83428 3.87076 3.87727 3.87927 3.89096 3.90483 3.92815 3.94996 3.96845 4.08061 4.23666 4.25348 4.37595 4.63227 4.64859 4.98547 4.98835 4.99227 5.00247 5.06776 5.34275 5.36331 5.38137 5.40381 5.52947 5.60811 5.61789 5.64263 5.64614 5.76347 6.29295 6.31958 6.33944 6.36977 6.42193 6.43919 6.48190 6.60068 6.62755 14.53030 49.85531 49.86649 49.88211 49.90943 49.94869 66.81881 66.83032 66.84380 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 0.579860 -0.753892 0.335146 -0.655638 0.321452 0.436720 0.323421 -0.867777 0.570922 -0.745652 0.332556 0.431149 -0.645368 0.323767 0.316440 0.903579 -0.407441 -0.402411 -0.396834 -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 0.017974 -0.010765 0.283006 0.018053 -0.005161 0.903579 -0.407441 -0.402411 -0.396834 -0.00000 7.43773268e-02 -2.03810391e+00 6.95330851e-01 7.33558520e+01 -4.22632558e-01 6.85809143e+01 -1.34898520e+00 9.25786829e-01 6.83756839e+01 -16.2226 -12.7051 -0.0006 0.0005 0.0014 6.8125 19.4110 43.4512 45.4493 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 12.8979 42.3656 44.5103 73.1658 94.7754 101.2991 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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:-.9029,1.1359,-.6434;1.9041,1.8982,.3207;2.4269,2.4007,-.3179;-2.848,-.0282,1.6266;-1.9975,-.4825,1.5092;2.4809,1.1504,.6074;-2.8186,.331,2.5225;-.0142,.6551,-.8272;.7499,1.1757,-.3813;-2.2225,1.8218,-.2867;-2.8454,1.7788,-1.0239;-2.5846,1.2228,.4088;3.264,-.3941,.9365;2.6501,-.9304,.4095;3.1255,-.68,1.8486;-.0339,-.8138,-.5349;1.2334,-1.3338,-.8535;-.2958,-1.0364,.8385;-1.0306,-1.3987,-1.3122; Gaussian 16 21-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:-.9029,1.1359,-.6434;1.9041,1.8982,.3207;2.4269,2.4007,-.3179;-2.848,-.0282,1.6266;-1.9975,-.4825,1.5092;2.4809,1.1504,.6074;-2.8186,.331,2.5225;-.0142,.6551,-.8272;.7499,1.1757,-.3813;-2.2225,1.8218,-.2867;-2.8454,1.7788,-1.0239;-2.5846,1.2228,.4088;3.264,-.3941,.9365;2.6501,-.9304,.4095;3.1255,-.68,1.8486;-.0339,-.8138,-.5349;1.2334,-1.3338,-.8535;-.2958,-1.0364,.8385;-1.0306,-1.3987,-1.3122; 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/ CONF9 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 41 558.0645970762 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) -0.0177790881 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.064290 0.000000 3.576681 0.966217 0.000000 3.208039 5.291385 6.124075 0.000000 2.907106 4.722546 5.587975 0.971370 0.000000 3.607592 0.986912 1.556353 5.552012 4.851318 0.000000 3.786973 5.441360 6.314001 0.965706 1.537155 5.694216 0.000000 1.026953 2.557927 3.043873 3.810273 3.268992 2.920462 4.380683 0.000000 1.673890 1.532027 2.077678 4.292529 3.724480 1.993652 4.677630 1.026490 0.000000 1.529436 4.171834 4.685391 2.733947 2.930179 4.834518 3.235693 2.555364 3.043307 0.000000 2.081237 4.937664 5.355569 3.207836 3.499883 5.605869 3.830643 3.052375 3.701743 0.966050 0.000000 1.985700 4.540097 5.199043 1.765603 2.112761 5.069902 2.306025 2.908079 3.427156 0.986749 1.558799 0.000000 4.711685 2.735504 3.175704 6.161682 5.293259 1.762697 6.327675 3.867603 3.243727 6.042237 6.774194 6.090890 0.000000 4.242859 2.926649 3.416886 5.702961 4.796810 2.097064 5.996878 3.337954 2.944812 5.639308 6.292452 5.660232 0.970705 0.000000 5.073022 3.236221 3.830439 6.013049 5.137985 2.303578 6.067051 4.335943 3.749637 6.278553 7.067452 6.188616 0.965807 1.536120 0.000000 2.137320 3.441324 4.054005 3.634322 2.853748 3.389275 4.291059 1.497815 2.143809 3.434814 3.855523 3.397723 3.635576 2.847683 3.959921 0.000000 3.272175 3.503469 3.956952 4.951014 4.092087 3.140358 5.530587 2.347978 2.598900 4.714049 5.133591 4.765147 2.865403 1.940336 3.362851 1.406361 0.000000 2.698749 3.703950 4.534663 2.855000 1.911081 3.541961 3.327196 2.390577 2.733974 3.625929 4.230115 3.244536 3.618611 2.978832 3.585083 1.415761 2.299888 0.000000 2.624444 4.706182 5.232341 3.717216 3.120070 4.744817 4.571006 2.342279 3.265579 3.583828 3.670557 3.499908 4.950691 4.090332 5.270703 1.392714 2.310863 2.301440 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:.992,-.861,-.9197;-1.7183,-2.0713,-.1585;-2.2018,-2.471,-.8934;2.8545,-.0369,1.5589;1.9641,.3506,1.5376;-2.3573,-1.4599,.2796;2.8715,-.5818,2.356;.0601,-.4369,-1.0004;-.6461,-1.1102,-.6816;2.3743,-1.4816,-.712;2.9797,-1.2229,-1.419;2.6898,-1.0154,.0984;-3.2746,-.1024,.9298;-2.7206,.5896,.5344;-3.1498,-.008,1.8828;-.0515,.9298,-.3979;-1.3658,1.3858,-.6038;.2089,.8748,.9926;.8755,1.7587,-1.0251; 1.3317943 0.7344374 0.6419373 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= 2.14D-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 -707.107193868804 -707.107193869 1 7.048366258632e+02 -2.794387391147e+03 8.243869994781e+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. PT53.500S Fri Apr 21 22:43:43 2023 -24.65719 -24.65480 -24.65093 -19.16807 -19.13837 -19.13820 -19.13581 -19.13509 -6.87424 -1.21211 -1.16914 -1.16601 -1.06801 -1.03219 -1.02856 -1.01762 -1.01488 -0.59704 -0.58650 -0.54984 -0.54777 -0.54491 -0.53919 -0.53064 -0.51243 -0.50337 -0.44591 -0.43555 -0.42878 -0.41792 -0.41319 -0.40802 -0.40342 -0.39508 -0.38919 -0.37985 -0.36893 -0.34453 -0.33629 -0.33239 -0.33184 -0.00491 0.01811 0.02982 0.03074 0.07406 0.07830 0.09204 0.10194 0.12240 0.12809 0.14058 0.14405 0.15072 0.15726 0.16270 0.17256 0.17313 0.17732 0.18462 0.19755 0.20283 0.20826 0.21289 0.23066 0.23264 0.24211 0.24664 0.25656 0.26580 0.27232 0.27552 0.28105 0.28817 0.29445 0.29860 0.31101 0.32051 0.32694 0.33735 0.34177 0.35743 0.36574 0.37515 0.38988 0.40590 0.42552 0.43620 0.47022 0.48852 0.50151 0.50677 0.51735 0.52072 0.53312 0.54348 0.54694 0.55563 0.57604 0.58711 0.63938 0.64761 0.66810 0.69922 0.74857 0.92238 0.93823 0.93886 0.94899 0.96807 0.97337 0.98425 0.99884 1.00205 1.02024 1.02984 1.07257 1.07924 1.08328 1.09389 1.09992 1.16924 1.22515 1.22943 1.24035 1.25052 1.28055 1.29080 1.30584 1.32144 1.33817 1.34693 1.35110 1.35631 1.36859 1.37570 1.38330 1.39443 1.40217 1.41684 1.43080 1.45197 1.47276 1.48284 1.52313 1.53592 1.57544 1.58389 1.59051 1.61661 1.63261 1.64548 1.72997 1.73963 1.75337 1.76496 1.80217 1.86265 1.94920 1.97184 2.00151 2.00893 2.01510 2.02426 2.04666 2.08774 2.18196 2.19749 2.25861 2.28319 2.31455 2.33930 2.36704 2.37619 2.40685 2.59184 2.60818 2.62049 2.65635 2.67808 2.69359 2.73291 2.73848 2.81515 2.86804 3.08004 3.08285 3.09547 3.10844 3.11627 3.15671 3.16481 3.19325 3.23232 3.25464 3.29059 3.30397 3.32268 3.32507 3.45372 3.58358 3.65943 3.69747 3.70482 3.76931 3.78782 3.79717 3.80492 3.80707 3.83015 3.83428 3.87076 3.87727 3.87927 3.89096 3.90483 3.92815 3.94996 3.96845 4.08061 4.23666 4.25348 4.37595 4.63227 4.64859 4.98547 4.98835 4.99227 5.00247 5.06776 5.34275 5.36331 5.38137 5.40381 5.52947 5.60811 5.61789 5.64263 5.64614 5.76347 6.29295 6.31958 6.33944 6.36977 6.42193 6.43919 6.48190 6.60068 6.62755 14.53030 49.85531 49.86649 49.88211 49.90943 49.94869 66.81881 66.83032 66.84380 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 0.579860 -0.753892 0.335146 -0.655638 0.321452 0.436720 0.323421 -0.867776 0.570922 -0.745651 0.332556 0.431148 -0.645368 0.323767 0.316440 0.903579 -0.407441 -0.402410 -0.396834 -0.00000 0.1890 -5.1803 1.7674 5.4768 -51.0956 -62.4726 -43.6302 -1.2149 -2.0424 5.4170 1.3039 -10.0731 8.7692 -1.2149 -2.0424 5.4170 28.3928 -0.9915 26.0336 -17.2998 -26.8180 -4.5791 4.7703 -17.0479 -2.9161 -14.7571 -1368.2653 -569.2667 -258.2260 -31.7866 -54.8659 37.1364 34.8639 -2.3617 -5.6436 -283.6094 -153.5156 -135.5008 13.1585 30.0456 -24.1235 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-158 LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-BF3/ CONF9 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1071939 RMSD=1.930e-09 Dipole=0.1120451,1.838003,1.1189616 Quadrupole=0.7156755,-4.8528455,4.13717,-1.8486943,0.7219933,-6.6768511 PG=C01 [X(B1F3H10O5)] 0 -0.9028751624 1.1359061332 -0.6434200901 0 1.904122947 1.8981605448 0.3207391315 0 2.4268514327 2.4006536906 -0.3178766973 0 -2.8479921136 -0.0282321888 1.6265611681 0 -1.9974561195 -0.4825210163 1.5092177142 0 2.4808933631 1.1504035309 0.6074274875 0 -2.8186446563 0.3309604293 2.5225006513 0 -0.0142250566 0.6551190269 -0.8272067352 0 0.7498891724 1.1756968939 -0.3813264316 0 -2.2225397935 1.8217892131 -0.2867332251 0 -2.8454271072 1.7787726522 -1.0238988172 0 -2.5845998733 1.2228209987 0.4088404212 0 3.2639886803 -0.3941201628 0.9365301798 0 2.650063974 -0.9304367055 0.4095295811 0 3.1255021132 -0.6800192937 1.8485967971 0 -0.0338994528 -0.8137734677 -0.5349437587 0 1.233365116 -1.3338082894 -0.8534666665 0 -0.2958210821 -1.0363684867 0.8384560402 0 -1.0305704321 -1.3986703218 -1.3122431454 Gaussian 16 21-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:-.9029,1.1359,-.6434;1.9041,1.8982,.3207;2.4269,2.4007,-.3179;-2.848,-.0282,1.6266;-1.9975,-.4825,1.5092;2.4809,1.1504,.6074;-2.8186,.331,2.5225;-.0142,.6551,-.8272;.7499,1.1757,-.3813;-2.2225,1.8218,-.2867;-2.8454,1.7788,-1.0239;-2.5846,1.2228,.4088;3.264,-.3941,.9365;2.6501,-.9304,.4095;3.1255,-.68,1.8486;-.0339,-.8138,-.5349;1.2334,-1.3338,-.8535;-.2958,-1.0364,.8385;-1.0306,-1.3987,-1.3122; 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/ CONF9 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 41 558.0645970762 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) -0.0177790881 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.064290 0.000000 3.576681 0.966217 0.000000 3.208039 5.291385 6.124075 0.000000 2.907106 4.722546 5.587975 0.971370 0.000000 3.607592 0.986912 1.556353 5.552012 4.851318 0.000000 3.786973 5.441360 6.314001 0.965706 1.537155 5.694216 0.000000 1.026953 2.557927 3.043873 3.810273 3.268992 2.920462 4.380683 0.000000 1.673890 1.532027 2.077678 4.292529 3.724480 1.993652 4.677630 1.026490 0.000000 1.529436 4.171834 4.685391 2.733947 2.930179 4.834518 3.235693 2.555364 3.043307 0.000000 2.081237 4.937664 5.355569 3.207836 3.499883 5.605869 3.830643 3.052375 3.701743 0.966050 0.000000 1.985700 4.540097 5.199043 1.765603 2.112761 5.069902 2.306025 2.908079 3.427156 0.986749 1.558799 0.000000 4.711685 2.735504 3.175704 6.161682 5.293259 1.762697 6.327675 3.867603 3.243727 6.042237 6.774194 6.090890 0.000000 4.242859 2.926649 3.416886 5.702961 4.796810 2.097064 5.996878 3.337954 2.944812 5.639308 6.292452 5.660232 0.970705 0.000000 5.073022 3.236221 3.830439 6.013049 5.137985 2.303578 6.067051 4.335943 3.749637 6.278553 7.067452 6.188616 0.965807 1.536120 0.000000 2.137320 3.441324 4.054005 3.634322 2.853748 3.389275 4.291059 1.497815 2.143809 3.434814 3.855523 3.397723 3.635576 2.847683 3.959921 0.000000 3.272175 3.503469 3.956952 4.951014 4.092087 3.140358 5.530587 2.347978 2.598900 4.714049 5.133591 4.765147 2.865403 1.940336 3.362851 1.406361 0.000000 2.698749 3.703950 4.534663 2.855000 1.911081 3.541961 3.327196 2.390577 2.733974 3.625929 4.230115 3.244536 3.618611 2.978832 3.585083 1.415761 2.299888 0.000000 2.624444 4.706182 5.232341 3.717216 3.120070 4.744817 4.571006 2.342279 3.265579 3.583828 3.670557 3.499908 4.950691 4.090332 5.270703 1.392714 2.310863 2.301440 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:.992,-.861,-.9197;-1.7183,-2.0713,-.1585;-2.2018,-2.471,-.8934;2.8545,-.0369,1.5589;1.9641,.3506,1.5376;-2.3573,-1.4599,.2796;2.8715,-.5818,2.356;.0601,-.4369,-1.0004;-.6461,-1.1102,-.6816;2.3743,-1.4816,-.712;2.9797,-1.2229,-1.419;2.6898,-1.0154,.0984;-3.2746,-.1024,.9298;-2.7206,.5896,.5344;-3.1498,-.008,1.8828;-.0515,.9298,-.3979;-1.3658,1.3858,-.6038;.2089,.8748,.9926;.8755,1.7587,-1.0251; 1.3317943 0.7344374 0.6419373 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= 2.14D-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 -707.107193868804 -707.107193869 1 7.048366258632e+02 -2.794387391147e+03 8.243869994781e+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 7.9942 155.09 0.0462 0.000 39 42 -0.10789 40 42 -0.18005 40 43 0.22294 41 42 0.61238 41 43 -0.11715 -706.813411407 2 Singlet-A 8.0137 154.72 0.0899 0.000 40 42 0.62245 41 42 0.18307 41 43 0.20723 3 Singlet-A 8.1408 152.30 0.0615 0.000 38 43 0.14141 39 42 0.65788 41 42 0.13717 4 Singlet-A 8.3564 148.37 0.0674 0.000 38 42 0.64726 39 43 0.22913 5 Singlet-A 8.8257 140.48 0.0265 0.000 40 42 -0.24285 41 43 0.63432 6 Singlet-A 8.8410 140.24 0.0096 0.000 39 43 0.10082 40 43 0.62542 41 42 -0.24776 7 Singlet-A 8.9058 139.22 0.0013 0.000 37 42 0.31281 38 42 -0.21762 39 43 0.54384 40 42 0.10863 40 43 -0.12271 8 Singlet-A 9.0589 136.86 0.0195 0.000 37 42 0.57541 38 43 -0.16511 39 43 -0.28361 41 45 0.12124 9 Singlet-A 9.0898 136.40 0.0055 0.000 37 42 0.19013 38 43 0.45283 39 42 -0.15793 39 43 -0.16156 39 45 -0.15749 40 44 0.12125 41 45 -0.35252 10 Singlet-A 9.1365 135.70 0.0013 0.000 38 43 0.22134 39 45 -0.12808 40 43 -0.12176 40 44 -0.28656 40 45 0.40058 41 44 -0.30606 41 45 0.16531 11 Singlet-A 9.1874 134.95 0.0040 0.000 38 43 0.34944 40 45 -0.33090 41 45 0.48110 12 Singlet-A 9.2267 134.38 0.0036 0.000 40 44 -0.39336 40 45 0.14187 41 44 0.54375 13 Singlet-A 9.2534 133.99 0.0065 0.000 38 43 0.17476 39 45 0.36740 40 44 0.36578 40 45 0.36039 41 44 0.16667 41 45 0.14615 14 Singlet-A 9.2733 133.70 0.0045 0.000 38 43 0.13683 39 45 0.52429 40 44 -0.26460 40 45 -0.15256 41 44 -0.21444 41 45 -0.18287 15 Singlet-A 9.3291 132.90 0.0035 0.000 36 42 0.53902 38 45 -0.12576 39 44 0.39590 16 Singlet-A 9.3372 132.79 0.0012 0.000 36 42 -0.41233 38 45 -0.11349 39 44 0.53373 17 Singlet-A 9.4594 131.07 0.0175 0.000 38 45 0.64540 39 44 0.19029 39 46 0.10538 18 Singlet-A 9.5518 129.80 0.0064 0.000 35 42 -0.15082 38 44 0.66231 19 Singlet-A 9.5777 129.45 0.0204 0.000 35 42 0.62964 37 43 -0.15595 38 44 0.15276 20 Singlet-A 9.7334 127.38 0.0009 0.000 34 42 0.64008 35 43 0.13720 37 43 -0.15585 PT2160.100S Fri Apr 21 22:48:14 2023 -24.65719 -24.65480 -24.65093 -19.16807 -19.13837 -19.13820 -19.13581 -19.13509 -6.87424 -1.21211 -1.16914 -1.16601 -1.06801 -1.03219 -1.02856 -1.01762 -1.01488 -0.59704 -0.58650 -0.54984 -0.54777 -0.54491 -0.53919 -0.53064 -0.51243 -0.50337 -0.44591 -0.43555 -0.42878 -0.41792 -0.41319 -0.40802 -0.40342 -0.39508 -0.38919 -0.37985 -0.36893 -0.34453 -0.33629 -0.33239 -0.33184 -0.00491 0.01811 0.02982 0.03074 0.07406 0.07830 0.09204 0.10194 0.12240 0.12809 0.14058 0.14405 0.15072 0.15726 0.16270 0.17256 0.17313 0.17732 0.18462 0.19755 0.20283 0.20826 0.21289 0.23066 0.23264 0.24211 0.24664 0.25656 0.26580 0.27232 0.27552 0.28105 0.28817 0.29445 0.29860 0.31101 0.32051 0.32694 0.33735 0.34177 0.35743 0.36574 0.37515 0.38988 0.40590 0.42552 0.43620 0.47022 0.48852 0.50151 0.50677 0.51735 0.52072 0.53312 0.54348 0.54694 0.55563 0.57604 0.58711 0.63938 0.64761 0.66810 0.69922 0.74857 0.92238 0.93823 0.93886 0.94899 0.96807 0.97337 0.98425 0.99884 1.00205 1.02024 1.02984 1.07257 1.07924 1.08328 1.09389 1.09992 1.16924 1.22515 1.22943 1.24035 1.25052 1.28055 1.29080 1.30584 1.32144 1.33817 1.34693 1.35110 1.35631 1.36859 1.37570 1.38330 1.39443 1.40217 1.41684 1.43080 1.45197 1.47276 1.48284 1.52313 1.53592 1.57544 1.58389 1.59051 1.61661 1.63261 1.64548 1.72997 1.73963 1.75337 1.76496 1.80217 1.86265 1.94920 1.97184 2.00151 2.00893 2.01510 2.02426 2.04666 2.08774 2.18196 2.19749 2.25861 2.28319 2.31455 2.33930 2.36704 2.37619 2.40685 2.59184 2.60818 2.62049 2.65635 2.67808 2.69359 2.73291 2.73848 2.81515 2.86804 3.08004 3.08285 3.09547 3.10844 3.11627 3.15671 3.16481 3.19325 3.23232 3.25464 3.29059 3.30397 3.32268 3.32507 3.45372 3.58358 3.65943 3.69747 3.70482 3.76931 3.78782 3.79717 3.80492 3.80707 3.83015 3.83428 3.87076 3.87727 3.87927 3.89096 3.90483 3.92815 3.94996 3.96845 4.08061 4.23666 4.25348 4.37595 4.63227 4.64859 4.98547 4.98835 4.99227 5.00247 5.06776 5.34275 5.36331 5.38137 5.40381 5.52947 5.60811 5.61789 5.64263 5.64614 5.76347 6.29295 6.31958 6.33944 6.36977 6.42193 6.43919 6.48190 6.60068 6.62755 14.53030 49.85531 49.86649 49.88211 49.90943 49.94869 66.81881 66.83032 66.84380 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 0.579860 -0.753892 0.335146 -0.655638 0.321452 0.436720 0.323421 -0.867776 0.570922 -0.745651 0.332556 0.431148 -0.645368 0.323767 0.316440 0.903579 -0.407441 -0.402410 -0.396834 -0.00000 0.1890 -5.1803 1.7674 5.4768 -51.0956 -62.4726 -43.6302 -1.2149 -2.0424 5.4170 1.3039 -10.0731 8.7692 -1.2149 -2.0424 5.4170 28.3928 -0.9915 26.0336 -17.2998 -26.8180 -4.5791 4.7703 -17.0479 -2.9161 -14.7571 -1368.2653 -569.2667 -258.2260 -31.7866 -54.8659 37.1364 34.8639 -2.3617 -5.6436 -283.6094 -153.5156 -135.5008 13.1585 30.0456 -24.1235 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-158 LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-BF3/ CONF9 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1071939 RMSD=1.930e-09 PG=C01 [X(B1F3H10O5)] 0 -0.9028751624 1.1359061332 -0.6434200901 0 1.904122947 1.8981605448 0.3207391315 0 2.4268514327 2.4006536906 -0.3178766973 0 -2.8479921136 -0.0282321888 1.6265611681 0 -1.9974561195 -0.4825210163 1.5092177142 0 2.4808933631 1.1504035309 0.6074274875 0 -2.8186446563 0.3309604293 2.5225006513 0 -0.0142250566 0.6551190269 -0.8272067352 0 0.7498891724 1.1756968939 -0.3813264316 0 -2.2225397935 1.8217892131 -0.2867332251 0 -2.8454271072 1.7787726522 -1.0238988172 0 -2.5845998733 1.2228209987 0.4088404212 0 3.2639886803 -0.3941201628 0.9365301798 0 2.650063974 -0.9304367055 0.4095295811 0 3.1255021132 -0.6800192937 1.8485967971 0 -0.0338994528 -0.8137734677 -0.5349437587 0 1.233365116 -1.3338082894 -0.8534666665 0 -0.2958210821 -1.0363684867 0.8384560402 0 -1.0305704321 -1.3986703218 -1.3122431454 Gaussian 16 21-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:-.9029,1.1359,-.6434;1.9041,1.8982,.3207;2.4269,2.4007,-.3179;-2.848,-.0282,1.6266;-1.9975,-.4825,1.5092;2.4809,1.1504,.6074;-2.8186,.331,2.5225;-.0142,.6551,-.8272;.7499,1.1757,-.3813;-2.2225,1.8218,-.2867;-2.8454,1.7788,-1.0239;-2.5846,1.2228,.4088;3.264,-.3941,.9365;2.6501,-.9304,.4095;3.1255,-.68,1.8486;-.0339,-.8138,-.5349;1.2334,-1.3338,-.8535;-.2958,-1.0364,.8385;-1.0306,-1.3987,-1.3122; 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/ CONF9 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 41 558.0645970762 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) -0.0177790881 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.064290 0.000000 3.576681 0.966217 0.000000 3.208039 5.291385 6.124075 0.000000 2.907106 4.722546 5.587975 0.971370 0.000000 3.607592 0.986912 1.556353 5.552012 4.851318 0.000000 3.786973 5.441360 6.314001 0.965706 1.537155 5.694216 0.000000 1.026953 2.557927 3.043873 3.810273 3.268992 2.920462 4.380683 0.000000 1.673890 1.532027 2.077678 4.292529 3.724480 1.993652 4.677630 1.026490 0.000000 1.529436 4.171834 4.685391 2.733947 2.930179 4.834518 3.235693 2.555364 3.043307 0.000000 2.081237 4.937664 5.355569 3.207836 3.499883 5.605869 3.830643 3.052375 3.701743 0.966050 0.000000 1.985700 4.540097 5.199043 1.765603 2.112761 5.069902 2.306025 2.908079 3.427156 0.986749 1.558799 0.000000 4.711685 2.735504 3.175704 6.161682 5.293259 1.762697 6.327675 3.867603 3.243727 6.042237 6.774194 6.090890 0.000000 4.242859 2.926649 3.416886 5.702961 4.796810 2.097064 5.996878 3.337954 2.944812 5.639308 6.292452 5.660232 0.970705 0.000000 5.073022 3.236221 3.830439 6.013049 5.137985 2.303578 6.067051 4.335943 3.749637 6.278553 7.067452 6.188616 0.965807 1.536120 0.000000 2.137320 3.441324 4.054005 3.634322 2.853748 3.389275 4.291059 1.497815 2.143809 3.434814 3.855523 3.397723 3.635576 2.847683 3.959921 0.000000 3.272175 3.503469 3.956952 4.951014 4.092087 3.140358 5.530587 2.347978 2.598900 4.714049 5.133591 4.765147 2.865403 1.940336 3.362851 1.406361 0.000000 2.698749 3.703950 4.534663 2.855000 1.911081 3.541961 3.327196 2.390577 2.733974 3.625929 4.230115 3.244536 3.618611 2.978832 3.585083 1.415761 2.299888 0.000000 2.624444 4.706182 5.232341 3.717216 3.120070 4.744817 4.571006 2.342279 3.265579 3.583828 3.670557 3.499908 4.950691 4.090332 5.270703 1.392714 2.310863 2.301440 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:.992,-.861,-.9197;-1.7183,-2.0713,-.1585;-2.2018,-2.471,-.8934;2.8545,-.0369,1.5589;1.9641,.3506,1.5376;-2.3573,-1.4599,.2796;2.8715,-.5818,2.356;.0601,-.4369,-1.0004;-.6461,-1.1102,-.6816;2.3743,-1.4816,-.712;2.9797,-1.2229,-1.419;2.6898,-1.0154,.0984;-3.2746,-.1024,.9298;-2.7206,.5896,.5344;-3.1498,-.008,1.8828;-.0515,.9298,-.3979;-1.3658,1.3858,-.6038;.2089,.8748,.9926;.8755,1.7587,-1.0251; 1.3317943 0.7344374 0.6419373 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 -707.111005191151 -707.143242020927 -0.032236829776 -707.143396063158 -0.000154042231 -707.143553424600 -0.000157361442 -707.143562386042 -0.000008961442 -707.143563157629 -0.000000771587 -707.143563188301 -0.000000030672 -707.143563196825 -0.000000008524 -707.143563196845 -0.000000000020 -707.143563196899 -0.000000000054 -707.143563197 10 7.047342628597e+02 -2.794588575843e+03 8.246541778489e+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. PT1013.400S Fri Apr 21 22:50:21 2023 -24.65511 -24.65271 -24.64883 -19.16591 -19.13796 -19.13780 -19.13549 -19.13478 -6.86362 -1.20806 -1.16585 -1.16270 -1.06568 -1.03100 -1.02723 -1.01636 -1.01353 -0.59349 -0.58416 -0.54808 -0.54632 -0.54289 -0.53773 -0.52835 -0.50942 -0.50045 -0.44513 -0.43459 -0.42737 -0.41726 -0.41266 -0.40730 -0.40278 -0.39461 -0.38876 -0.37902 -0.36845 -0.34444 -0.33622 -0.33260 -0.33203 -0.00536 0.01728 0.02933 0.02964 0.07104 0.07610 0.09077 0.09884 0.11885 0.12527 0.13874 0.14186 0.14865 0.15260 0.16077 0.16692 0.16980 0.17165 0.18213 0.19345 0.19879 0.20160 0.20841 0.22674 0.22788 0.23387 0.23929 0.24719 0.25563 0.25805 0.26627 0.27438 0.27982 0.28469 0.29132 0.29750 0.30163 0.31176 0.32426 0.33431 0.34724 0.36027 0.36609 0.37982 0.38685 0.40568 0.40710 0.41432 0.43337 0.46007 0.47065 0.47714 0.48795 0.49638 0.51003 0.52348 0.52709 0.53648 0.53948 0.54873 0.55505 0.57895 0.59790 0.61466 0.62454 0.63586 0.65898 0.66816 0.67569 0.68572 0.70144 0.70378 0.71979 0.73714 0.76599 0.77972 0.78784 0.80091 0.81010 0.81834 0.82162 0.82780 0.84930 0.87112 0.88416 0.91207 0.92218 0.93396 0.94198 0.95732 0.96318 0.97856 0.98341 1.00526 1.01242 1.02177 1.02787 1.04279 1.04674 1.06232 1.07906 1.09383 1.09896 1.10894 1.11762 1.12583 1.14161 1.15293 1.16153 1.16510 1.18422 1.19006 1.19761 1.22596 1.23032 1.25461 1.26000 1.26346 1.27655 1.28584 1.30530 1.31458 1.32368 1.33254 1.33837 1.35259 1.37338 1.37398 1.38600 1.38943 1.40029 1.40629 1.43644 1.44607 1.46295 1.47303 1.48970 1.49698 1.50991 1.54414 1.55361 1.55902 1.59082 1.59497 1.61031 1.61503 1.62984 1.64277 1.66110 1.66576 1.67444 1.69036 1.70997 1.72906 1.76419 1.77216 1.79086 1.79625 1.82430 1.85603 1.87063 1.90855 1.98928 2.02223 2.02478 2.07821 2.11407 2.14748 2.16506 2.19702 2.23527 2.26825 2.28790 2.29770 2.35137 2.40477 2.51231 2.55690 2.62096 2.64292 2.67123 2.72075 2.73749 2.75318 2.76783 2.78959 2.79574 2.81732 2.82518 2.84546 2.84852 2.96571 3.05813 3.10923 3.13080 3.14092 3.16459 3.18950 3.24721 3.26163 3.28611 3.29346 3.30198 3.32182 3.35544 3.37162 3.38504 3.39707 3.43003 3.44207 3.45357 3.46585 3.49933 3.50150 3.51860 3.53478 3.54062 3.62472 3.65716 3.68012 3.71286 3.74135 3.76611 3.78313 3.82511 3.98615 4.02120 4.02728 4.03181 4.03547 4.10420 4.14910 4.18920 4.20107 4.25629 4.27449 4.29071 4.29542 4.30979 4.32543 4.37743 4.60096 4.61250 4.62445 4.62645 4.63839 4.65971 4.67838 4.69799 4.70376 4.71429 4.71900 4.74770 4.75522 4.76543 4.80453 4.81487 4.84210 4.84303 4.86776 4.89126 4.92633 4.94851 4.96339 4.99192 5.02550 5.03442 5.04592 5.06889 5.07003 5.09234 5.09975 5.12966 5.15314 5.16506 5.17192 5.18863 5.22923 5.25060 5.25850 5.28963 5.30148 5.31611 5.32648 5.35265 5.36191 5.38795 5.40954 5.42080 5.43469 5.44367 5.47262 5.48281 5.54963 5.56477 5.59577 5.60243 5.61640 5.63105 5.64797 5.69334 5.71293 5.72630 5.74893 5.75560 5.79394 5.80909 5.81589 5.88914 5.92578 6.07637 6.39373 6.44948 6.47400 6.49082 6.53622 6.56883 6.63850 6.64403 6.64765 6.65092 6.66969 6.70543 6.72633 6.75052 6.75339 6.77945 6.86244 6.89991 6.91250 6.93362 6.94707 6.95548 6.98048 6.99810 7.00520 7.02923 7.04786 7.08098 7.08969 7.13272 7.16663 7.21877 7.34280 7.36285 7.39962 7.42641 7.44657 7.64062 8.03921 8.04849 14.35563 14.35964 14.37898 14.38079 14.40449 14.40901 14.41859 14.42083 14.44220 14.44656 14.45121 14.46132 14.46928 14.47595 14.58457 14.66899 14.66988 14.67609 14.68156 14.77421 14.94300 15.04216 15.04420 15.07428 15.07708 16.00178 19.32216 19.34405 19.35270 19.36232 19.37730 19.38110 19.39981 19.40178 19.43723 19.45515 19.50560 19.54588 19.58175 19.61047 19.61831 49.99314 50.00065 50.01498 50.02700 50.10671 66.98177 67.05852 67.07019 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 0.672176 -0.818974 0.304886 -0.708892 0.392060 0.502379 0.295146 -1.153580 0.669260 -0.790362 0.295494 0.488447 -0.672601 0.364548 0.286581 1.246267 -0.448469 -0.470064 -0.454301 -0.00000 0.1956 -5.2552 1.6956 5.5254 -50.1723 -61.7944 -43.6504 -1.1105 -1.9968 5.2925 1.7001 -9.9220 8.2220 -1.1105 -1.9968 5.2925 27.4581 -2.0929 25.1476 -16.7152 -26.7409 -4.0172 4.6610 -16.9396 -2.9684 -14.1474 -1345.2155 -563.9660 -259.6053 -28.3079 -52.4956 35.8565 34.3256 -3.0031 -5.9336 -282.8018 -153.9426 -135.1649 12.5840 29.6026 -23.8009 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-158 LAMSABHI 21-Apr-2023 0 Single Point 5H2O-BF3/ CONF9water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1435632 RMSD=2.873e-09 Dipole=0.1123844,1.8729546,1.0977879 Quadrupole=1.0232954,-4.8172418,3.7939463,-1.7867013,0.7140409,-6.4833338 PG=C01 [X(B1F3H10O5)] 0 -0.9028751624 1.1359061332 -0.6434200901 0 1.904122947 1.8981605448 0.3207391315 0 2.4268514327 2.4006536906 -0.3178766973 0 -2.8479921136 -0.0282321888 1.6265611681 0 -1.9974561195 -0.4825210163 1.5092177142 0 2.4808933631 1.1504035309 0.6074274875 0 -2.8186446563 0.3309604293 2.5225006513 0 -0.0142250566 0.6551190269 -0.8272067352 0 0.7498891724 1.1756968939 -0.3813264316 0 -2.2225397935 1.8217892131 -0.2867332251 0 -2.8454271072 1.7787726522 -1.0238988172 0 -2.5845998733 1.2228209987 0.4088404212 0 3.2639886803 -0.3941201628 0.9365301798 0 2.650063974 -0.9304367055 0.4095295811 0 3.1255021132 -0.6800192937 1.8485967971 0 -0.0338994528 -0.8137734677 -0.5349437587 0 1.233365116 -1.3338082894 -0.8534666665 0 -0.2958210821 -1.0363684867 0.8384560402 0 -1.0305704321 -1.3986703218 -1.3122431454