Gaussian 16 GINC-BELVIS27 LAMSABHI Optimization 6Agua-BF3 CONF97 water EM64L-G16RevC.01 12-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.5472,.9147,.1953;-1.596,.6987,1.0737;-.4106,2.2613,-.106;.6511,.4341,.7502;-.8577,.1783,-1.072;-.8509,-.864,-.9922;-.2907,.4663,-1.889;2.5127,2.4501,-1.2744;-1.0735,-3.858,1.7435;-.3466,-.8265,3.6226;.5387,.9243,-3.0259;1.3907,1.1942,-2.6025;-.8482,-2.3108,-.877;-1.0636,-2.5593,.0641;.143,1.747,-3.3356;.0626,-2.5987,-1.0071;-1.3972,-2.9592,1.6265;-.8073,-2.4061,2.1861;2.7825,1.6394,-1.7199;2.8263,.9893,-1.01;.2597,-1.371,3.1088;.5676,-.7799,2.4107; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4237501/Gau-6693.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4237501/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-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 6Agua-BF3 CONF97 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 14 17 18 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 19 14 16 17 18 21 20 22 1.3851 1.3866 1.4053 1.4983 1.0453 1.0353 1.4514 1.4799 0.9636 0.9625 0.9633 0.989 0.964 1.7071 0.9969 0.964 1.647 0.9833 1.7497 0.9636 0.9652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 14 8 8 12 10 10 18 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 14 18 18 12 20 20 18 22 22 111.3348 109.9918 107.6301 109.5068 108.2998 110.0408 115.0953 114.6571 109.515 103.7916 106.3111 104.965 108.8425 106.7817 104.901 105.8965 104.7378 106.3666 103.3051 103.8645 104.0074 103.4089 103.9108 100.1038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 11 13 17 5 5 11 13 17 6 7 12 14 18 6 7 12 14 18 13 11 19 17 21 13 11 19 17 21 10 20 1 1 1 10 20 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.8572 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.6029 174.2319 179.4967 177.2191 179.711 181.9257 179.586 180.7728 181.0679 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 16 16 9 9 14 14 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -67.7072 163.9133 171.8165 43.4371 52.146 -76.2334 31.2225 -78.7944 -99.7317 150.2514 26.5978 -86.168 157.6045 44.8387 -72.4658 34.9808 37.8383 145.2849 -159.5024 -48.5709 -45.8011 65.1304 -130.7535 122.436 117.6776 10.8671 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 302 A 292 A 456 302 663.8106594385 22 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= 292 RedAO= T EigKep= 2.53D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 43 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00180 0.00248 0.00480 0.00596 0.00632 0.01143 0.01398 0.01869 0.02184 0.02324 0.02852 0.02871 0.03197 0.03425 0.03992 0.04326 0.04454 0.04663 0.05613 0.05908 0.06688 0.06991 0.07404 0.07635 0.08013 0.08651 0.09895 0.10593 0.10899 0.12195 0.12245 0.12387 0.13041 0.13592 0.14562 0.15845 0.17552 0.20363 0.23577 0.25116 0.28394 0.32902 0.39495 0.40904 0.42068 0.45655 0.47993 0.49224 0.50194 0.51327 0.54642 0.54684 0.54752 0.54815 0.55251 0.55812 0.59190 0.73530 2.03224 -4.48631178e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2.63054 2.63229 2.71126 2.82012 1.95261 1.93554 2.84116 2.91121 1.82483 1.82401 1.82507 1.86430 1.82591 3.34400 1.87546 1.82567 3.22647 1.86005 3.35382 1.83511 1.83629 1.96123 1.90301 1.89182 1.89935 1.89210 1.91613 2.01968 2.00366 1.90902 1.77237 1.91882 1.84494 1.90653 1.90965 1.84308 1.92353 1.83885 1.81426 1.95314 1.83269 1.68708 1.92277 1.82981 1.78565 3.17651 3.08812 2.92528 3.08611 3.03505 3.11931 3.12004 3.02148 3.11629 3.18971 -0.91606 3.11697 -3.04946 0.98357 1.16096 -1.08919 0.51883 -1.42445 -1.76115 2.57875 0.14727 -1.87259 2.45992 0.44007 -1.97955 -0.10066 -0.01047 1.86842 -2.78537 -0.81711 -0.73599 1.23227 -1.80065 2.55508 2.47092 0.54346 0.00000 0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00000 -0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 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 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00003 -0.00001 -0.00002 0.00002 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 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 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00003 -0.00001 -0.00002 0.00002 0.00002 0.00002 0.00001 2.63054 2.63229 2.71127 2.82012 1.95261 1.93554 2.84116 2.91122 1.82483 1.82401 1.82507 1.86430 1.82591 3.34398 1.87546 1.82567 3.22648 1.86005 3.35382 1.83511 1.83629 1.96123 1.90301 1.89182 1.89935 1.89210 1.91613 2.01969 2.00367 1.90901 1.77236 1.91883 1.84495 1.90653 1.90966 1.84308 1.92354 1.83885 1.81424 1.95316 1.83269 1.68708 1.92280 1.82981 1.78565 3.17650 3.08813 2.92529 3.08611 3.03506 3.11931 3.12004 3.02149 3.11628 3.18971 -0.91605 3.11697 -3.04945 0.98357 1.16097 -1.08919 0.51883 -1.42445 -1.76115 2.57875 0.14726 -1.87260 2.45992 0.44006 -1.97954 -0.10064 -0.01044 1.86845 -2.78539 -0.81714 -0.73600 1.23225 -1.80062 2.55509 2.47094 0.54348 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000008 0.000137 0.000031 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.932398e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 14 17 18 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 19 14 16 17 18 21 20 22 1.392 1.3929 1.4347 1.4923 1.0333 1.0242 1.5035 1.5405 0.9657 0.9652 0.9658 0.9865 0.9662 1.7696 0.9925 0.9661 1.7074 0.9843 1.7748 0.9711 0.9717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 14 8 8 12 10 10 18 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 14 18 18 12 20 20 18 22 22 112.3702 109.0344 108.3932 108.8248 108.4092 109.7862 115.7192 114.8012 109.3786 101.5496 109.9403 105.7075 109.2362 109.4147 105.601 110.2099 105.3585 103.9494 111.9066 105.0055 96.6624 110.1667 104.8403 102.3101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 A32 A33 5 5 11 13 17 5 5 11 13 6 7 12 14 18 6 7 12 14 13 11 19 17 21 13 11 19 17 10 20 1 1 1 10 20 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 182.0005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.9364 167.6064 176.8211 173.8958 178.7231 178.7652 173.1182 178.5502 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 16 16 9 9 14 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 -52.4864 178.5892 -174.721 56.3546 66.5184 -62.4061 29.7266 -81.6152 -100.9065 147.7517 8.438 -107.2913 140.9432 25.2139 -113.4197 -5.7674 -0.5996 107.0527 -159.5898 -46.817 -42.1691 70.6038 -103.1695 146.3953 141.5735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0203185930 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.5472,.9147,.1953;-1.596,.6987,1.0737;-.4106,2.2613,-.106;.6511,.4341,.7502;-.8577,.1783,-1.072;-.8509,-.864,-.9922;-.2907,.4663,-1.889;2.5127,2.4501,-1.2744;-1.0735,-3.858,1.7435;-.3466,-.8265,3.6226;.5387,.9243,-3.0259;1.3907,1.1942,-2.6025;-.8482,-2.3108,-.877;-1.0636,-2.5593,.0641;.143,1.747,-3.3356;.0626,-2.5987,-1.0071;-1.3972,-2.9592,1.6266;-.8073,-2.4061,2.1861;2.7825,1.6394,-1.7199;2.8263,.9893,-1.01;.2597,-1.371,3.1088;.5677,-.7799,2.4107; 0.000000 1.385067 0.000000 1.386616 2.288793 0.000000 1.405274 2.285628 2.280094 0.000000 1.498265 2.328141 2.339261 2.379631 0.000000 2.160106 2.695444 3.278204 2.641415 1.045339 0.000000 2.147284 3.245817 2.532863 2.802406 1.035282 1.699288 0.000000 3.725588 5.046019 3.153789 3.410094 4.069603 4.730336 3.488875 0.000000 5.045044 4.635194 6.426927 4.731036 4.925971 4.061740 5.701489 7.858731 0.000000 3.849468 3.222407 4.841524 3.291609 4.828075 4.642441 5.661415 6.549131 3.640003 0.000000 3.399254 4.627587 3.348824 3.809460 2.514738 3.043748 1.479936 3.048384 6.943764 6.931869 0.000000 3.414793 4.762399 3.258191 3.516451 2.903409 3.442925 1.966264 2.144722 7.105231 6.771447 0.989007 0.000000 3.412383 3.663590 4.657271 3.525690 2.496742 1.451412 3.007862 5.841196 3.051493 4.764618 4.123924 4.502794 0.000000 3.514603 3.452130 4.867570 3.517314 2.971093 2.008752 3.683206 6.298835 2.123004 4.022421 4.924472 5.217581 0.996922 0.000000 3.692704 4.854401 3.316855 4.321574 2.930181 3.646409 1.980149 3.218488 7.661114 7.434968 0.964043 1.549171 4.846934 5.617628 0.000000 3.763201 4.237212 4.965452 3.554257 2.926251 1.960597 3.208884 5.618255 3.231452 4.974199 4.088214 4.323823 0.964035 1.554829 4.930870 0.000000 4.216370 3.704733 5.588197 4.059247 4.173355 3.397969 5.031591 7.277507 0.962473 3.104247 6.361886 6.550373 2.643795 1.646951 7.010194 3.032673 0.000000 3.880525 3.391015 5.214889 3.500735 4.158928 3.532914 5.012321 6.824895 1.541026 2.184285 6.329869 6.381492 3.064852 2.142894 6.974226 3.315167 0.983302 0.000000 3.908958 5.278339 3.631474 3.478130 3.975650 4.471874 3.293848 0.963640 7.555442 6.664375 2.692887 1.707068 5.431062 5.966930 3.096638 5.085999 7.057976 6.671521 0.000000 3.583105 4.897271 3.593448 2.852753 3.772760 4.117830 3.280574 1.517311 6.803366 5.901238 3.049831 2.153835 4.940684 5.373797 3.630860 4.529006 6.354459 5.911536 0.963636 0.000000 3.789998 3.445099 4.896670 2.995730 4.596558 4.278894 5.353173 6.236086 3.134757 0.963315 6.555953 6.362247 4.242377 3.526151 7.160024 4.299686 2.732143 1.749684 6.224440 5.396554 0.000000 3.003779 2.941979 4.066863 2.058616 3.883215 3.687719 4.558190 5.272149 3.551510 1.518759 5.697500 5.450357 3.893288 3.366617 6.291712 3.904473 3.037217 2.141382 5.274517 4.464579 0.965191 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.3069,-.6664,-.7854;.8005,-.9454,-1.569;-1.429,-1.3434,-1.2385;-.0521,-1.0215,.5502;-.5734,.8047,-.8836;.1514,1.4168,-.4448;-1.5132,1.0958,-.5613;-3.3863,-1.2381,1.2322;4.009,1.3896,.8265;3.0552,-2.0999,.4228;-2.8724,1.4555,-.0995;-3.0672,.7874,.6033;1.163,2.2649,.1586;2.0348,1.7814,.1509;-3.4709,1.2373,-.8231;.9349,2.3498,1.0914;3.4654,.9654,.155;3.2734,.0714,.5166;-3.2593,-.4466,1.7671;-2.3766,-.5574,2.1375;2.8436,-1.5026,1.1483;1.8809,-1.4382,1.1226; 1.0884564 0.5199899 0.4726089 -24.64688 -24.64496 -24.64397 -19.15162 -19.14264 -19.13738 -19.13669 -19.13522 -19.12764 -6.86018 -1.20703 -1.16135 -1.16013 -1.05688 -1.03719 -1.03212 -1.02504 -1.01698 -1.00776 -0.58684 -0.57640 -0.54573 -0.54400 -0.54212 -0.54105 -0.53556 -0.53066 -0.50853 -0.49903 -0.44336 -0.42924 -0.42862 -0.42374 -0.41347 -0.40750 -0.40560 -0.39672 -0.38921 -0.38551 -0.37235 -0.36363 -0.34017 -0.33486 -0.33295 -0.33145 -0.32666 -0.00774 0.01319 0.02737 0.02959 0.06932 0.07083 0.07736 0.10042 0.10997 0.11791 0.12326 0.13396 0.14280 0.14516 0.15604 0.15755 0.16283 0.17364 0.17505 0.17811 0.18086 0.18642 0.19075 0.20268 0.21038 0.21960 0.22540 0.24268 0.25125 0.25205 0.25767 0.26222 0.27008 0.27121 0.28140 0.28624 0.29321 0.29366 0.29651 0.30991 0.31440 0.32153 0.32860 0.33812 0.35143 0.36027 0.37152 0.38500 0.39177 0.40986 0.42746 0.43920 0.46907 0.48797 0.49809 0.50873 0.51371 0.52047 0.52658 0.53284 0.54071 0.55481 0.56942 0.58827 0.59887 0.62130 0.63315 0.64665 0.65980 0.67774 0.68183 0.75195 0.91522 0.93271 0.94623 0.95191 0.96225 0.97239 0.97790 0.98547 0.99571 1.00133 1.01329 1.02100 1.03190 1.05519 1.07984 1.08795 1.10053 1.11445 1.12789 1.17328 1.20926 1.22420 1.24886 1.26109 1.27617 1.29119 1.30150 1.31278 1.31787 1.34280 1.35215 1.35867 1.37733 1.38737 1.39013 1.39690 1.40621 1.41103 1.42287 1.43720 1.45292 1.47149 1.47756 1.50932 1.51893 1.53917 1.56284 1.58292 1.60236 1.61330 1.62526 1.63766 1.65659 1.66854 1.69027 1.71973 1.73768 1.76082 1.77329 1.81280 1.88607 1.96980 1.99063 2.00008 2.00991 2.01708 2.02739 2.04398 2.05819 2.07948 2.11322 2.15879 2.26693 2.30102 2.31866 2.35377 2.35946 2.37227 2.41200 2.42436 2.59299 2.60000 2.62779 2.65548 2.67260 2.68551 2.71836 2.74471 2.79964 2.80949 2.85471 2.88055 3.08376 3.08861 3.09039 3.10805 3.11887 3.12978 3.14197 3.16144 3.17340 3.22467 3.23073 3.26640 3.29170 3.30947 3.31043 3.31560 3.34419 3.46638 3.58026 3.66072 3.68114 3.69304 3.71167 3.77736 3.80002 3.80385 3.81312 3.82373 3.83110 3.84513 3.86786 3.88208 3.89447 3.89919 3.91357 3.92368 3.93861 3.96625 3.98281 4.09957 4.26143 4.27987 4.39433 4.64830 4.65905 4.98201 4.98853 4.99406 5.00940 5.01286 5.10068 5.34519 5.37511 5.38258 5.39451 5.42845 5.58932 5.59175 5.61360 5.65589 5.66880 5.67902 5.83875 6.30186 6.32227 6.35940 6.38089 6.42573 6.44310 6.50169 6.59082 6.62841 14.56818 49.87329 49.88007 49.90001 49.90621 49.93446 49.96253 66.83051 66.83800 66.84870 1-A. -1.0831 1.0016 5.0800 5.2899 -50.5152 -62.8286 -66.2687 3.5706 9.5508 2.3356 9.3556 -2.9578 -6.3979 3.5706 9.5508 2.3356 -3.3729 -27.5404 8.7439 14.8129 -6.7163 -11.9376 -0.9865 16.7661 15.4277 33.9231 -1611.1289 -682.6981 -445.5462 79.5923 205.2272 5.6936 28.7875 21.2510 11.9011 -357.8102 -428.1681 -177.6421 34.6928 3.5880 26.2984 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.7865,.9852,.1044;-1.7618,.5784,1.0106;-.8791,2.3411,-.201;.509,.7238,.6627;-.9602,.2053,-1.156;-.9961,-.8216,-1.0465;-.3021,.4446,-1.9034;2.9603,2.2412,-1.0436;-1.0425,-3.8115,1.8812;.4476,-.8425,3.5019;.7538,.7918,-2.9701;1.5209,1.0575,-2.4096;-1.0961,-2.3169,-.927;-1.1549,-2.5651,.0321;.49,1.5894,-3.4475;-.2799,-2.7203,-1.2502;-1.2893,-2.8958,1.7018;-.5792,-2.3497,2.1097;2.6757,1.3198,-1.0947;2.0432,1.2113,-.3659;.704,-1.2586,2.669;.6686,-.5434,2.0122; 0.000000 1.392023 0.000000 1.392950 2.313866 0.000000 1.434739 2.301936 2.299680 0.000000 1.492342 2.340039 2.341012 2.394817 0.000000 2.152458 2.603478 3.275836 2.752303 1.033276 0.000000 2.135065 3.261930 2.613055 2.705743 1.024244 1.679006 0.000000 4.115088 5.411321 3.932041 3.349982 4.419002 5.003313 3.822315 0.000000 5.121648 4.532919 6.497483 4.945886 5.036473 4.184954 5.743393 7.823843 0.000000 4.050519 3.620450 5.060368 3.243205 4.977537 4.772138 5.606850 6.040225 3.696278 0.000000 3.444261 4.713789 3.568579 3.641730 2.563772 3.060280 1.540544 3.268163 6.924855 6.682265 0.000000 3.413189 4.764801 3.505118 3.251819 2.907517 3.424020 1.988750 2.310619 6.977797 6.301436 0.986545 0.000000 3.473318 3.546915 4.719276 3.788171 2.536227 1.503476 3.034800 6.102850 3.181650 4.916590 4.154655 4.520369 0.000000 3.570096 3.347779 4.919469 3.739438 3.020660 2.056356 3.678567 6.418102 2.232809 4.192260 4.891378 5.122970 0.992452 0.000000 3.822402 5.095787 3.602668 4.200406 3.044668 3.712943 2.078982 3.507962 7.740441 7.362790 0.966230 1.556599 4.912077 5.663345 0.000000 3.977742 4.264837 5.203610 4.017949 3.005070 2.039469 3.231652 5.929417 3.402717 5.161268 4.044956 4.342650 0.966103 1.560139 4.898411 0.000000 4.226866 3.573711 5.586930 4.173163 4.229838 3.455648 5.013000 7.210005 0.965227 3.236275 6.292804 6.358356 2.698669 1.707376 7.056763 3.124717 0.000000 3.896921 3.343802 5.237680 3.567195 4.163880 3.531427 4.898001 6.599060 1.550408 2.294424 6.119739 6.036852 3.080591 2.166614 6.895123 3.393545 0.984295 0.000000 3.679260 4.967234 3.805072 2.852746 3.803381 4.250864 3.207391 0.965660 7.000882 5.546984 2.736774 1.769568 5.242249 5.570976 3.222683 5.008255 6.427495 5.859026 0.000000 2.877418 4.095493 3.137461 1.910286 3.264412 3.719222 2.907241 1.536595 6.308683 4.660875 2.936084 2.114981 4.755875 4.964548 3.471548 4.651440 5.678746 5.068128 0.971100 0.000000 3.719327 3.493630 4.868383 2.827244 4.420714 4.109286 4.981979 5.578768 3.191895 0.965786 6.000547 5.641238 4.158323 3.480698 6.750440 4.297067 2.754794 1.774767 4.970040 4.135712 0.000000 2.844900 2.858086 3.951431 1.858046 3.640130 3.493451 4.153349 4.726859 3.691343 1.535486 5.158830 4.779245 3.859885 3.366463 5.864188 4.035099 3.076280 2.197591 4.141569 3.259344 0.971721 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.3965,-.3821,-1.0758;.7958,-.4995,-1.7845;-1.4962,-.815,-1.813;-.3067,-1.1637,.124;-.5982,1.0552,-.7284;.1937,1.5166,-.2512;-1.4649,1.2571,-.2212;-3.2829,-1.5636,1.6088;4.1371,.8348,.9729;2.6013,-2.5093,.6257;-2.7458,1.4982,.6;-2.8372,.6411,1.0797;1.338,2.2371,.4059;2.1391,1.6513,.4012;-3.5099,1.5511,.0109;1.1308,2.3866,1.3376;3.4747,.5913,.3144;3.1121,-.2725,.6165;-2.5804,-.9398,1.8322;-1.8248,-1.2047,1.2828;2.2717,-1.7508,1.1244;1.372,-1.6037,.788; 0.9847602 0.5550544 0.5318871 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 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= 292 RedAO= T EigKep= 2.35D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 -4.26116199e-01 3.94042397e-01 1.99863167e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 -0.000119846 -0.004074026 -0.006672483 -0.007384307 -0.002225044 0.007748154 0.000692554 0.009049662 -0.003169623 0.007028095 -0.004469057 0.004254634 0.000148274 -0.000732697 -0.002007609 -0.000084618 0.004390856 0.000523982 -0.001948785 -0.000592333 0.003674083 -0.000570634 0.003462284 0.001169252 0.000137916 -0.003490029 0.000641590 -0.001654194 0.001382468 0.002620161 0.001064039 -0.001053184 -0.002248955 0.000494617 0.000080991 -0.000255707 -0.001223618 -0.002092102 -0.000941934 -0.000096491 0.000259258 -0.000073953 -0.001025877 0.001888203 -0.001924683 0.002137359 -0.001329164 -0.001144788 -0.002335048 0.000507293 -0.000189691 0.000877446 0.000962116 0.001170069 0.001257810 -0.000197657 -0.001941024 0.000628784 -0.002955914 0.002437846 0.000550679 -0.002325092 0.000879971 0.001425845 0.003553169 -0.004549293 0.009049662 0.002864833 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.588743970350 -783.588744922291 -0.000000951941 -783.588744917814 0.000000004476 -783.588744936259 -0.000000018445 -783.588744936491 -0.000000000232 -783.588744936505 -0.000000000014 -783.588744937 6 7.810570726367e+02 -3.196670891630e+03 9.633201487415e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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) PT34720.800S Wed Oct 12 13:53:25 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.910365 -0.411978 -0.410711 -0.411697 -0.925949 0.591094 0.582278 0.301719 0.322553 0.299607 -0.762179 0.454188 -0.771378 0.483754 0.326904 0.322544 -0.755451 0.419119 -0.585689 0.307688 -0.609333 0.322551 -0.00000 -24.66123 -24.65127 -24.65091 -19.16657 -19.13798 -19.13608 -19.13522 -19.13302 -19.12663 -6.87389 -1.21218 -1.16884 -1.16654 -1.06682 -1.03103 -1.02731 -1.02097 -1.01571 -1.00672 -0.59744 -0.58581 -0.55130 -0.54773 -0.54245 -0.54071 -0.53379 -0.52836 -0.51316 -0.50212 -0.44444 -0.43553 -0.42802 -0.42509 -0.41244 -0.40808 -0.40704 -0.39960 -0.39191 -0.38704 -0.37935 -0.37341 -0.34145 -0.33578 -0.33042 -0.33015 -0.32577 -0.00596 0.01694 0.02764 0.03019 0.07043 0.07160 0.07875 0.09357 0.11372 0.11545 0.12413 0.13341 0.14491 0.14963 0.15466 0.16294 0.16514 0.17167 0.17543 0.18269 0.18780 0.18898 0.19096 0.19784 0.21301 0.22122 0.22986 0.23289 0.24388 0.25150 0.25407 0.26532 0.26689 0.26900 0.27642 0.27987 0.28745 0.29405 0.29796 0.30246 0.31223 0.31357 0.32447 0.33949 0.34241 0.36319 0.37925 0.38490 0.40365 0.41308 0.41973 0.42559 0.46608 0.48541 0.49234 0.50177 0.51310 0.51942 0.52316 0.52667 0.53833 0.54633 0.56470 0.57189 0.58070 0.61501 0.63240 0.64244 0.66738 0.67616 0.68639 0.75396 0.92503 0.93274 0.95249 0.96330 0.97065 0.98012 0.99167 0.99948 1.00131 1.00970 1.02022 1.02277 1.04156 1.07760 1.08324 1.10033 1.10405 1.11022 1.11500 1.16602 1.22664 1.23095 1.24017 1.24846 1.27611 1.28251 1.30104 1.31664 1.32522 1.33553 1.33924 1.35538 1.36878 1.37643 1.38606 1.38840 1.39769 1.40317 1.42413 1.43170 1.44262 1.45421 1.46658 1.47860 1.51379 1.52139 1.54482 1.56282 1.59112 1.60886 1.61927 1.63474 1.64458 1.66415 1.70371 1.71456 1.72843 1.77033 1.77227 1.79707 1.86935 1.93922 1.97599 2.00968 2.01427 2.02056 2.02662 2.04133 2.04868 2.09016 2.18217 2.23230 2.26798 2.28381 2.31738 2.34823 2.35130 2.36437 2.40132 2.44650 2.57346 2.59317 2.60451 2.63374 2.65884 2.69074 2.70388 2.72725 2.75197 2.77417 2.82312 2.87618 3.08171 3.08844 3.09006 3.10212 3.11009 3.12480 3.14707 3.15819 3.17566 3.20723 3.22734 3.25671 3.28879 3.29605 3.30467 3.32506 3.33454 3.45959 3.60778 3.66791 3.68900 3.69675 3.71541 3.77145 3.77924 3.79700 3.79761 3.81246 3.82555 3.84468 3.87423 3.88262 3.88746 3.90343 3.91161 3.91489 3.92331 3.94410 3.96990 4.07980 4.23423 4.25514 4.37840 4.62917 4.65365 4.97427 4.99007 5.00214 5.00487 5.00831 5.07452 5.34295 5.37124 5.38166 5.40268 5.41720 5.54064 5.61234 5.63299 5.64931 5.66063 5.66587 5.77669 6.30764 6.32622 6.35350 6.37085 6.41383 6.44662 6.55162 6.60203 6.66892 14.53448 49.86370 49.86789 49.88629 49.90207 49.92278 49.95041 66.82120 66.83232 66.84694 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.920928 -0.400735 -0.392658 -0.425736 -0.885980 0.592062 0.580302 0.320980 0.328390 0.317584 -0.748999 0.434820 -0.765441 0.465672 0.330295 0.328244 -0.755017 0.417994 -0.649473 0.318121 -0.666513 0.335161 -0.00000 -7.12499884e-01 -4.49198943e-02 1.95803016e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8110 -0.1142 4.9768 5.2973 -38.9856 -56.7514 -74.8039 -0.5747 8.2844 2.2922 17.8613 0.0956 -17.9569 -0.5747 8.2844 2.2922 -38.9957 -38.6096 -0.3043 4.0388 -11.7581 30.2040 16.1449 19.2150 9.0748 30.1374 -1034.4770 -631.8208 -607.4442 23.3458 113.8098 -32.4426 15.0136 30.2289 30.3350 -277.9490 -369.0143 -197.7020 -8.7529 9.8227 32.3722 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5887449 5.363E-9 1.138E-5 -13.1528303,7.855005,5.2978253,5.7341887,0.5236313,-7.3333879 C01 [X(B1F3H12O6)] 1.945902 -0.4700472 -0.5797216 0.000018694 -0.000009007 -0.000004522 0.000004710 0.000007010 0.000009017 0.000010814 0.000008360 -0.000003823 -0.000012540 0.000008686 -0.000002588 -0.000006365 -0.000014104 0.000004055 -0.000004576 0.000017993 0.000009047 -0.000003424 -0.000005162 -0.000004412 0.000002446 -0.000011218 -0.000016893 0.000000020 0.000007621 0.000015615 0.000011264 0.000001207 -0.000002974 -0.000002908 0.000008517 0.000006279 -0.000016975 -0.000023665 -0.000037855 -0.000012439 -0.000012365 0.000022560 -0.000004371 0.000005613 0.000011001 -0.000010957 -0.000015349 -0.000006953 -0.000015353 0.000001036 0.000006167 0.000004384 0.000009621 0.000002377 -0.000001137 0.000012562 0.000015748 -0.000007701 -0.000007986 -0.000010704 0.000013422 -0.000006088 -0.000011003 0.000014191 0.000009367 0.000004597 0.000018799 0.000007349 -0.000004735 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.7865,.9852,.1044;-1.7618,.5784,1.0106;-.8791,2.3411,-.201;.509,.7238,.6627;-.9602,.2053,-1.156;-.9961,-.8216,-1.0465;-.3021,.4446,-1.9034;2.9603,2.2412,-1.0436;-1.0425,-3.8115,1.8812;.4476,-.8425,3.5019;.7538,.7918,-2.9701;1.5209,1.0575,-2.4096;-1.0961,-2.3169,-.927;-1.1549,-2.5651,.0321;.49,1.5894,-3.4475;-.2799,-2.7203,-1.2502;-1.2893,-2.8958,1.7018;-.5792,-2.3497,2.1097;2.6757,1.3198,-1.0947;2.0432,1.2113,-.3659;.704,-1.2586,2.669;.6686,-.5434,2.0122; Gaussian 16 GINC-BELVIS27 LAMSABHI Optimization 6Agua-BF3 CONF97 water EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.7865,.9852,.1044;-1.7618,.5784,1.0106;-.8791,2.3411,-.201;.509,.7238,.6627;-.9602,.2053,-1.156;-.9961,-.8216,-1.0465;-.3021,.4446,-1.9034;2.9603,2.2412,-1.0436;-1.0425,-3.8115,1.8812;.4476,-.8425,3.5019;.7538,.7918,-2.9701;1.5209,1.0575,-2.4096;-1.0961,-2.3169,-.927;-1.1549,-2.5651,.0321;.49,1.5894,-3.4475;-.2799,-2.7203,-1.2502;-1.2893,-2.8958,1.7018;-.5792,-2.3497,2.1097;2.6757,1.3198,-1.0947;2.0432,1.2113,-.3659;.704,-1.2586,2.669;.6686,-.5434,2.0122; Optimization 6Agua-BF3 CONF97 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CONF97/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 14 17 18 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 19 14 16 17 18 21 20 22 1.392 1.3929 1.4347 1.4923 1.0333 1.0242 1.5035 1.5405 0.9657 0.9652 0.9658 0.9865 0.9662 1.7696 0.9925 0.9661 1.7074 0.9843 1.7748 0.9711 0.9717 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 14 8 8 12 10 10 18 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 14 18 18 12 20 20 18 22 22 112.3702 109.0344 108.3932 108.8248 108.4092 109.7862 115.7192 114.8012 109.3786 101.5496 109.9403 105.7075 109.2362 109.4147 105.601 110.2099 105.3585 103.9494 111.9066 105.0055 96.6624 110.1667 104.8403 102.3101 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 11 13 17 5 5 11 13 17 6 7 12 14 18 6 7 12 14 18 13 11 19 17 21 13 11 19 17 21 10 20 1 1 1 10 20 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 182.0005 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.9364 167.6064 176.8211 173.8958 178.7231 178.7652 173.1182 178.5502 182.7567 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 16 16 9 9 14 14 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -52.4864 178.5892 -174.721 56.3546 66.5184 -62.4061 29.7266 -81.6152 -100.9065 147.7517 8.438 -107.2913 140.9432 25.2139 -113.4197 -5.7674 -0.5996 107.0527 -159.5898 -46.817 -42.1691 70.6038 -103.1695 146.3953 141.5735 31.1382 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00041 0.00045 0.00133 0.00257 0.00444 0.00465 0.00666 0.00776 0.00919 0.01015 0.01049 0.01112 0.01289 0.01316 0.01454 0.01699 0.01939 0.02088 0.02108 0.02350 0.02443 0.02565 0.02772 0.03001 0.03149 0.03422 0.04165 0.04411 0.05084 0.05754 0.07100 0.07182 0.07680 0.08110 0.08285 0.08512 0.09133 0.09719 0.12234 0.14590 0.17776 0.19172 0.26044 0.29877 0.33233 0.34137 0.35342 0.39747 0.43362 0.45218 0.46141 0.48996 0.49765 0.52376 0.52454 0.52472 0.52567 0.52667 0.75040 1.49449 Angle between quadratic step and forces= 76.04 degrees. 1 2 3 0.00157499 0.00000216 0.00000000 0.00000087 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2.63054 2.63229 2.71126 2.82012 1.95261 1.93554 2.84116 2.91121 1.82483 1.82401 1.82507 1.86430 1.82591 3.34400 1.87546 1.82567 3.22647 1.86005 3.35382 1.83511 1.83629 1.96123 1.90301 1.89182 1.89935 1.89210 1.91613 2.01968 2.00366 1.90902 1.77237 1.91882 1.84494 1.90653 1.90965 1.84308 1.92353 1.83885 1.81426 1.95314 1.83269 1.68708 1.92277 1.82981 1.78565 3.17651 3.08812 2.92528 3.08611 3.03505 3.11931 3.12004 3.02148 3.11629 3.18971 -0.91606 3.11697 -3.04946 0.98357 1.16096 -1.08919 0.51883 -1.42445 -1.76115 2.57875 0.14727 -1.87259 2.45992 0.44007 -1.97955 -0.10066 -0.01047 1.86842 -2.78537 -0.81711 -0.73599 1.23227 -1.80065 2.55508 2.47092 0.54346 0.00000 0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00000 -0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00008 -0.00002 -0.00011 0.00002 0.00032 -0.00009 -0.00000 0.00000 -0.00001 -0.00010 -0.00001 0.00086 0.00001 -0.00001 -0.00050 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00007 -0.00000 0.00005 0.00024 0.00008 0.00003 0.00004 -0.00010 -0.00004 0.00005 0.00006 -0.00001 0.00117 0.00018 -0.00003 0.00050 -0.00082 0.00008 -0.00006 -0.00015 0.00006 -0.00068 0.00024 0.00061 -0.00025 0.00037 0.00006 -0.00048 0.00004 -0.00031 -0.00071 -0.00030 -0.00070 -0.00031 -0.00070 0.00094 0.00089 0.00058 0.00053 -0.00155 -0.00153 -0.00119 -0.00117 -0.00031 -0.00017 -0.00045 -0.00031 0.00158 0.00228 0.00170 0.00240 -0.00092 -0.00079 -0.00147 -0.00134 0.00003 0.00003 -0.00008 -0.00002 -0.00011 0.00002 0.00032 -0.00009 -0.00000 0.00000 -0.00001 -0.00010 -0.00001 0.00086 0.00001 -0.00001 -0.00050 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00007 -0.00000 0.00005 0.00024 0.00008 0.00003 0.00004 -0.00010 -0.00004 0.00005 0.00006 -0.00001 0.00117 0.00018 -0.00003 0.00050 -0.00082 0.00008 -0.00006 -0.00015 0.00006 -0.00068 0.00024 0.00061 -0.00025 0.00037 0.00006 -0.00048 0.00004 -0.00031 -0.00071 -0.00030 -0.00070 -0.00031 -0.00070 0.00094 0.00089 0.00058 0.00053 -0.00155 -0.00153 -0.00119 -0.00117 -0.00031 -0.00017 -0.00045 -0.00031 0.00158 0.00228 0.00170 0.00240 -0.00092 -0.00079 -0.00147 -0.00134 2.63057 2.63233 2.71118 2.82010 1.95250 1.93556 2.84148 2.91111 1.82483 1.82402 1.82506 1.86420 1.82590 3.34486 1.87547 1.82566 3.22598 1.86006 3.35384 1.83509 1.83629 1.96124 1.90299 1.89181 1.89933 1.89207 1.91620 2.01968 2.00371 1.90926 1.77245 1.91885 1.84498 1.90643 1.90961 1.84313 1.92358 1.83884 1.81543 1.95331 1.83266 1.68758 1.92195 1.82988 1.78559 3.17636 3.08819 2.92460 3.08635 3.03567 3.11906 3.12041 3.02155 3.11581 3.18974 -0.91638 3.11626 -3.04976 0.98287 1.16066 -1.08989 0.51977 -1.42356 -1.76057 2.57929 0.14573 -1.87412 2.45873 0.43889 -1.97986 -0.10083 -0.01091 1.86811 -2.78379 -0.81483 -0.73429 1.23467 -1.80156 2.55429 2.46945 0.54212 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000008 0.005417 0.001575 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.401732e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 668.7145568460 22 22 22 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) -0.0205330364 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.392023 0.000000 1.392950 2.313866 0.000000 1.434739 2.301936 2.299680 0.000000 1.492342 2.340039 2.341012 2.394817 0.000000 2.152458 2.603478 3.275836 2.752303 1.033276 0.000000 2.135065 3.261930 2.613055 2.705743 1.024244 1.679006 0.000000 4.115088 5.411321 3.932041 3.349982 4.419002 5.003313 3.822315 0.000000 5.121648 4.532919 6.497483 4.945886 5.036473 4.184954 5.743393 7.823843 0.000000 4.050519 3.620450 5.060368 3.243205 4.977537 4.772138 5.606850 6.040225 3.696278 0.000000 3.444261 4.713789 3.568579 3.641730 2.563772 3.060280 1.540544 3.268163 6.924855 6.682265 0.000000 3.413189 4.764801 3.505118 3.251819 2.907517 3.424020 1.988750 2.310619 6.977797 6.301436 0.986545 0.000000 3.473318 3.546915 4.719276 3.788171 2.536227 1.503476 3.034800 6.102850 3.181650 4.916590 4.154655 4.520369 0.000000 3.570096 3.347779 4.919469 3.739438 3.020660 2.056356 3.678567 6.418102 2.232809 4.192260 4.891378 5.122970 0.992452 0.000000 3.822402 5.095787 3.602668 4.200406 3.044668 3.712943 2.078982 3.507962 7.740441 7.362790 0.966230 1.556599 4.912077 5.663345 0.000000 3.977742 4.264837 5.203610 4.017949 3.005070 2.039469 3.231652 5.929417 3.402717 5.161268 4.044956 4.342650 0.966103 1.560139 4.898411 0.000000 4.226866 3.573711 5.586930 4.173163 4.229838 3.455648 5.013000 7.210005 0.965227 3.236275 6.292804 6.358356 2.698669 1.707376 7.056763 3.124717 0.000000 3.896921 3.343802 5.237680 3.567195 4.163880 3.531427 4.898001 6.599060 1.550408 2.294424 6.119739 6.036852 3.080591 2.166614 6.895123 3.393545 0.984295 0.000000 3.679260 4.967234 3.805072 2.852746 3.803381 4.250864 3.207391 0.965660 7.000882 5.546984 2.736774 1.769568 5.242249 5.570976 3.222683 5.008255 6.427495 5.859026 0.000000 2.877418 4.095493 3.137461 1.910286 3.264412 3.719222 2.907241 1.536595 6.308683 4.660875 2.936084 2.114981 4.755875 4.964548 3.471548 4.651440 5.678746 5.068128 0.971100 0.000000 3.719327 3.493630 4.868383 2.827244 4.420714 4.109286 4.981979 5.578768 3.191895 0.965786 6.000547 5.641238 4.158323 3.480698 6.750440 4.297067 2.754794 1.774767 4.970040 4.135712 0.000000 2.844900 2.858086 3.951431 1.858046 3.640130 3.493451 4.153349 4.726859 3.691343 1.535486 5.158830 4.779245 3.859885 3.366463 5.864188 4.035099 3.076280 2.197591 4.141569 3.259344 0.971721 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.3965,-.3821,-1.0758;.7958,-.4995,-1.7845;-1.4962,-.815,-1.813;-.3067,-1.1637,.124;-.5982,1.0552,-.7284;.1937,1.5166,-.2512;-1.4649,1.2571,-.2212;-3.2829,-1.5636,1.6088;4.1371,.8348,.9729;2.6013,-2.5093,.6257;-2.7458,1.4982,.6;-2.8372,.6411,1.0797;1.338,2.2371,.4059;2.1391,1.6513,.4012;-3.5099,1.5511,.0109;1.1308,2.3866,1.3376;3.4747,.5913,.3144;3.1121,-.2725,.6165;-2.5804,-.9398,1.8322;-1.8248,-1.2047,1.2828;2.2717,-1.7508,1.1244;1.372,-1.6037,.788; 0.9847602 0.5550544 0.5318871 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= 292 RedAO= T EigKep= 2.35D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.588744936497 -783.588744936 1 7.810570709287e+02 -3.196670863989e+03 9.633201228080e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1887436800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 3.14D+01 1.08D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 1.92D+00 1.78D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 3.09D-02 2.19D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 8.57D-05 7.88D-04. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 1.89D-07 3.85D-05. 44 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 3.16D-10 1.32D-06. 6 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 2.92D-13 3.95D-08. 1 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 3.60D-16 2.59D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 381 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.510 -0.109 80.437 -0.559 -0.072 76.619 82.043 0.040 75.094 -0.095 0.383 72.906 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6305S Wed Oct 12 14:06:40 2022 -24.66123 -24.65127 -24.65091 -19.16657 -19.13798 -19.13608 -19.13522 -19.13302 -19.12663 -6.87389 -1.21218 -1.16884 -1.16654 -1.06682 -1.03103 -1.02731 -1.02097 -1.01571 -1.00672 -0.59744 -0.58581 -0.55130 -0.54773 -0.54245 -0.54071 -0.53379 -0.52836 -0.51316 -0.50212 -0.44444 -0.43553 -0.42802 -0.42509 -0.41244 -0.40808 -0.40704 -0.39960 -0.39191 -0.38704 -0.37935 -0.37341 -0.34145 -0.33578 -0.33042 -0.33015 -0.32577 -0.00596 0.01694 0.02764 0.03019 0.07043 0.07160 0.07875 0.09357 0.11372 0.11545 0.12413 0.13341 0.14491 0.14963 0.15466 0.16294 0.16514 0.17167 0.17543 0.18269 0.18780 0.18898 0.19096 0.19784 0.21301 0.22122 0.22986 0.23289 0.24388 0.25150 0.25407 0.26532 0.26689 0.26900 0.27642 0.27987 0.28745 0.29405 0.29796 0.30246 0.31223 0.31357 0.32447 0.33949 0.34241 0.36319 0.37925 0.38490 0.40365 0.41308 0.41973 0.42559 0.46608 0.48541 0.49234 0.50177 0.51310 0.51942 0.52316 0.52667 0.53833 0.54633 0.56470 0.57189 0.58070 0.61501 0.63240 0.64244 0.66738 0.67616 0.68639 0.75396 0.92503 0.93274 0.95249 0.96330 0.97065 0.98012 0.99167 0.99948 1.00131 1.00970 1.02022 1.02277 1.04156 1.07760 1.08324 1.10033 1.10405 1.11022 1.11500 1.16602 1.22664 1.23095 1.24017 1.24846 1.27611 1.28251 1.30104 1.31664 1.32522 1.33553 1.33924 1.35538 1.36878 1.37643 1.38606 1.38840 1.39769 1.40317 1.42413 1.43170 1.44262 1.45421 1.46658 1.47860 1.51379 1.52139 1.54482 1.56282 1.59112 1.60886 1.61927 1.63474 1.64458 1.66415 1.70371 1.71456 1.72843 1.77033 1.77227 1.79707 1.86935 1.93922 1.97599 2.00968 2.01427 2.02056 2.02662 2.04133 2.04868 2.09016 2.18217 2.23230 2.26798 2.28381 2.31738 2.34823 2.35130 2.36437 2.40132 2.44650 2.57346 2.59317 2.60451 2.63374 2.65884 2.69074 2.70388 2.72725 2.75197 2.77417 2.82312 2.87618 3.08171 3.08844 3.09006 3.10212 3.11009 3.12480 3.14707 3.15819 3.17566 3.20723 3.22734 3.25671 3.28879 3.29605 3.30467 3.32506 3.33454 3.45959 3.60778 3.66791 3.68900 3.69675 3.71541 3.77145 3.77924 3.79700 3.79761 3.81246 3.82555 3.84468 3.87423 3.88262 3.88746 3.90343 3.91161 3.91489 3.92331 3.94410 3.96990 4.07980 4.23423 4.25514 4.37840 4.62917 4.65365 4.97427 4.99007 5.00214 5.00487 5.00831 5.07452 5.34295 5.37124 5.38166 5.40268 5.41720 5.54064 5.61234 5.63299 5.64931 5.66063 5.66587 5.77669 6.30764 6.32622 6.35350 6.37085 6.41383 6.44662 6.55162 6.60203 6.66892 14.53448 49.86370 49.86789 49.88629 49.90207 49.92278 49.95041 66.82120 66.83232 66.84694 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.920927 -0.400735 -0.392657 -0.425736 -0.885980 0.592062 0.580302 0.320980 0.328390 0.317584 -0.748999 0.434820 -0.765441 0.465672 0.330295 0.328244 -0.755017 0.417994 -0.649473 0.318121 -0.666514 0.335161 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.920927 -0.400735 -0.392657 -0.425736 0.286384 0.016116 0.028475 -0.008634 -0.010373 -0.013769 -0.00000 -7.12499960e-01 -4.49197206e-02 1.95803000e+00 8.65095247e+01 -1.09382217e-01 8.04367607e+01 -5.58570939e-01 -7.20027745e-02 7.66191299e+01 -18.4424 -11.8147 -0.0011 -0.0008 0.0004 17.2035 20.8253 31.7054 35.3285 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.5887449 1.521E-9 1.138E-5 0.1592807 0.1784858 -783.4102592 -783.409315 -783.4788039 -13.1528293,7.8550038,5.2978254,5.7341885,0.5236299,-7.3333878 C01 [X(B1F3H12O6)] 1.9459018 -0.4700471 -0.5797218 2.3140492 -0.0293442 0.0415404 -0.0404853 2.3253985 0.0749705 0.0016223 0.0940968 2.3789827 -0.9400179 -0.119371 0.3233736 -0.1252676 -0.6385374 0.1177956 0.3367963 0.1028987 -0.9146488 -0.5900579 0.0534286 -0.0190472 0.0705844 -1.283513 0.1182689 -0.0070423 0.1164975 -0.6285329 -1.2730633 0.0890989 -0.2389196 0.098157 -0.6991499 0.1491502 -0.2171504 0.1398919 -0.8843671 -0.9346519 -0.1853059 0.2369248 -0.1950802 -1.5704069 -0.0793165 0.2543482 -0.0647324 -1.450662 0.4071989 0.0892021 0.0255717 0.1170389 1.7703956 -0.1290607 0.021714 -0.1422975 0.3419673 0.9132446 0.2176184 -0.58823 0.214771 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0.3243046 0.6652595 0.1908041 0.1166824 0.1671946 0.480196 -1.0164668 -0.0743591 -0.1461924 -0.0647725 -0.6705288 0.0727121 -0.1639399 0.0793495 -0.9158367 0.603476 0.0528416 -0.0847806 0.0781699 0.3841803 -0.0996388 -0.0958981 -0.0770569 0.4466226 -0.9686985 -0.1766986 -0.1165598 -0.1764673 -0.7982725 0.0556667 -0.112286 0.0471271 -0.8648941 0.4268201 0.0042638 0.0249633 -0.0229048 0.4634224 -0.1695939 0.046963 -0.1962118 0.5929349 78.6801529|3.3032302|81.8673084|-1.3343441|-2.7324681|83.017954 0.000018634 -0.000008985 -0.000004542 0.000004695 0.000006997 0.000009040 0.000010818 0.000008386 -0.000003829 -0.000012465 0.000008671 -0.000002550 -0.000006376 -0.000014125 0.000004011 -0.000004574 0.000017990 0.000009054 -0.000003421 -0.000005157 -0.000004409 0.000002438 -0.000011246 -0.000016890 0.000000018 0.000007635 0.000015614 0.000011259 0.000001212 -0.000002961 -0.000002914 0.000008509 0.000006276 -0.000016966 -0.000023664 -0.000037850 -0.000012442 -0.000012361 0.000022551 -0.000004373 0.000005612 0.000011010 -0.000010960 -0.000015344 -0.000006954 -0.000015350 0.000001036 0.000006165 0.000004412 0.000009624 0.000002384 -0.000001164 0.000012543 0.000015741 -0.000007725 -0.000007963 -0.000010684 0.000013459 -0.000006080 -0.000011028 0.000014196 0.000009359 0.000004589 0.000018802 0.000007352 -0.000004737 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.7865,.9852,.1044;-1.7618,.5784,1.0106;-.8791,2.3411,-.201;.509,.7238,.6627;-.9602,.2053,-1.156;-.9961,-.8216,-1.0465;-.3021,.4446,-1.9034;2.9603,2.2412,-1.0436;-1.0425,-3.8115,1.8812;.4476,-.8425,3.5019;.7538,.7918,-2.9701;1.5209,1.0575,-2.4096;-1.0961,-2.3169,-.927;-1.1549,-2.5651,.0321;.49,1.5894,-3.4475;-.2799,-2.7203,-1.2502;-1.2893,-2.8958,1.7018;-.5792,-2.3497,2.1097;2.6757,1.3198,-1.0947;2.0432,1.2113,-.3659;.704,-1.2586,2.669;.6686,-.5434,2.0122; Gaussian 16 12-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.7865,.9852,.1044;-1.7618,.5784,1.0106;-.8791,2.3411,-.201;.509,.7238,.6627;-.9602,.2053,-1.156;-.9961,-.8216,-1.0465;-.3021,.4446,-1.9034;2.9603,2.2412,-1.0436;-1.0425,-3.8115,1.8812;.4476,-.8425,3.5019;.7538,.7918,-2.9701;1.5209,1.0575,-2.4096;-1.0961,-2.3169,-.927;-1.1549,-2.5651,.0321;.49,1.5894,-3.4475;-.2799,-2.7203,-1.2502;-1.2893,-2.8958,1.7018;-.5792,-2.3497,2.1097;2.6757,1.3198,-1.0947;2.0432,1.2113,-.3659;.704,-1.2586,2.669;.6686,-.5434,2.0122; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CO #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 6Agua-BF3 CONF97 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 668.7145568459 22 22 22 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) -0.0205330364 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.392023 0.000000 1.392950 2.313866 0.000000 1.434739 2.301936 2.299680 0.000000 1.492342 2.340039 2.341012 2.394817 0.000000 2.152458 2.603478 3.275836 2.752303 1.033276 0.000000 2.135065 3.261930 2.613055 2.705743 1.024244 1.679006 0.000000 4.115088 5.411321 3.932041 3.349982 4.419002 5.003313 3.822315 0.000000 5.121648 4.532919 6.497483 4.945886 5.036473 4.184954 5.743393 7.823843 0.000000 4.050519 3.620450 5.060368 3.243205 4.977537 4.772138 5.606850 6.040225 3.696278 0.000000 3.444261 4.713789 3.568579 3.641730 2.563772 3.060280 1.540544 3.268163 6.924855 6.682265 0.000000 3.413189 4.764801 3.505118 3.251819 2.907517 3.424020 1.988750 2.310619 6.977797 6.301436 0.986545 0.000000 3.473318 3.546915 4.719276 3.788171 2.536227 1.503476 3.034800 6.102850 3.181650 4.916590 4.154655 4.520369 0.000000 3.570096 3.347779 4.919469 3.739438 3.020660 2.056356 3.678567 6.418102 2.232809 4.192260 4.891378 5.122970 0.992452 0.000000 3.822402 5.095787 3.602668 4.200406 3.044668 3.712943 2.078982 3.507962 7.740441 7.362790 0.966230 1.556599 4.912077 5.663345 0.000000 3.977742 4.264837 5.203610 4.017949 3.005070 2.039469 3.231652 5.929417 3.402717 5.161268 4.044956 4.342650 0.966103 1.560139 4.898411 0.000000 4.226866 3.573711 5.586930 4.173163 4.229838 3.455648 5.013000 7.210005 0.965227 3.236275 6.292804 6.358356 2.698669 1.707376 7.056763 3.124717 0.000000 3.896921 3.343802 5.237680 3.567195 4.163880 3.531427 4.898001 6.599060 1.550408 2.294424 6.119739 6.036852 3.080591 2.166614 6.895123 3.393545 0.984295 0.000000 3.679260 4.967234 3.805072 2.852746 3.803381 4.250864 3.207391 0.965660 7.000882 5.546984 2.736774 1.769568 5.242249 5.570976 3.222683 5.008255 6.427495 5.859026 0.000000 2.877418 4.095493 3.137461 1.910286 3.264412 3.719222 2.907241 1.536595 6.308683 4.660875 2.936084 2.114981 4.755875 4.964548 3.471548 4.651440 5.678746 5.068128 0.971100 0.000000 3.719327 3.493630 4.868383 2.827244 4.420714 4.109286 4.981979 5.578768 3.191895 0.965786 6.000547 5.641238 4.158323 3.480698 6.750440 4.297067 2.754794 1.774767 4.970040 4.135712 0.000000 2.844900 2.858086 3.951431 1.858046 3.640130 3.493451 4.153349 4.726859 3.691343 1.535486 5.158830 4.779245 3.859885 3.366463 5.864188 4.035099 3.076280 2.197591 4.141569 3.259344 0.971721 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.3965,-.3821,-1.0758;.7958,-.4995,-1.7845;-1.4962,-.815,-1.813;-.3067,-1.1637,.124;-.5982,1.0552,-.7284;.1937,1.5166,-.2512;-1.4649,1.2571,-.2212;-3.2829,-1.5636,1.6088;4.1371,.8348,.9729;2.6013,-2.5093,.6257;-2.7458,1.4982,.6;-2.8372,.6411,1.0797;1.338,2.2371,.4059;2.1391,1.6513,.4012;-3.5099,1.5511,.0109;1.1308,2.3866,1.3376;3.4747,.5913,.3144;3.1121,-.2725,.6165;-2.5804,-.9398,1.8322;-1.8248,-1.2047,1.2828;2.2717,-1.7508,1.1244;1.372,-1.6037,.788; 0.9847602 0.5550544 0.5318871 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= 292 RedAO= T EigKep= 2.35D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.588744936467 -783.588744936 1 7.810570744319e+02 -3.196670867438e+03 9.633201227541e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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. PT133.800S Wed Oct 12 14:06:59 2022 -24.66123 -24.65127 -24.65091 -19.16657 -19.13798 -19.13608 -19.13522 -19.13302 -19.12663 -6.87389 -1.21218 -1.16884 -1.16654 -1.06682 -1.03103 -1.02731 -1.02097 -1.01571 -1.00672 -0.59744 -0.58581 -0.55130 -0.54773 -0.54245 -0.54071 -0.53379 -0.52836 -0.51316 -0.50212 -0.44444 -0.43553 -0.42802 -0.42509 -0.41244 -0.40808 -0.40704 -0.39960 -0.39191 -0.38704 -0.37935 -0.37341 -0.34145 -0.33578 -0.33042 -0.33015 -0.32577 -0.00596 0.01694 0.02764 0.03019 0.07043 0.07160 0.07875 0.09357 0.11372 0.11545 0.12413 0.13341 0.14491 0.14963 0.15466 0.16294 0.16514 0.17167 0.17543 0.18269 0.18780 0.18898 0.19096 0.19784 0.21301 0.22122 0.22986 0.23289 0.24388 0.25150 0.25407 0.26532 0.26689 0.26900 0.27642 0.27987 0.28745 0.29405 0.29796 0.30246 0.31223 0.31357 0.32447 0.33949 0.34241 0.36319 0.37925 0.38490 0.40365 0.41308 0.41973 0.42559 0.46608 0.48541 0.49234 0.50177 0.51310 0.51942 0.52316 0.52667 0.53833 0.54633 0.56470 0.57189 0.58070 0.61501 0.63240 0.64244 0.66738 0.67616 0.68639 0.75396 0.92503 0.93274 0.95249 0.96330 0.97065 0.98012 0.99167 0.99948 1.00131 1.00970 1.02022 1.02277 1.04156 1.07760 1.08324 1.10033 1.10405 1.11022 1.11500 1.16602 1.22664 1.23095 1.24017 1.24846 1.27611 1.28251 1.30104 1.31664 1.32522 1.33553 1.33924 1.35538 1.36878 1.37643 1.38606 1.38840 1.39769 1.40317 1.42413 1.43170 1.44262 1.45421 1.46658 1.47860 1.51379 1.52139 1.54482 1.56282 1.59112 1.60886 1.61927 1.63474 1.64458 1.66415 1.70371 1.71456 1.72843 1.77033 1.77227 1.79707 1.86935 1.93922 1.97599 2.00968 2.01427 2.02056 2.02662 2.04133 2.04868 2.09016 2.18217 2.23230 2.26798 2.28381 2.31738 2.34823 2.35130 2.36437 2.40132 2.44650 2.57346 2.59317 2.60451 2.63374 2.65884 2.69074 2.70388 2.72725 2.75197 2.77417 2.82312 2.87618 3.08171 3.08844 3.09006 3.10212 3.11009 3.12480 3.14707 3.15819 3.17566 3.20723 3.22734 3.25671 3.28879 3.29605 3.30467 3.32506 3.33454 3.45959 3.60778 3.66791 3.68900 3.69675 3.71541 3.77145 3.77924 3.79700 3.79761 3.81246 3.82555 3.84468 3.87423 3.88262 3.88746 3.90343 3.91161 3.91489 3.92331 3.94410 3.96990 4.07980 4.23423 4.25514 4.37840 4.62917 4.65365 4.97427 4.99007 5.00214 5.00487 5.00831 5.07452 5.34295 5.37124 5.38166 5.40268 5.41720 5.54064 5.61234 5.63299 5.64931 5.66063 5.66587 5.77669 6.30764 6.32622 6.35350 6.37085 6.41383 6.44662 6.55162 6.60203 6.66892 14.53448 49.86370 49.86789 49.88629 49.90207 49.92278 49.95041 66.82120 66.83232 66.84694 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.920928 -0.400735 -0.392658 -0.425736 -0.885980 0.592062 0.580302 0.320980 0.328390 0.317584 -0.748999 0.434820 -0.765441 0.465672 0.330295 0.328244 -0.755017 0.417994 -0.649473 0.318121 -0.666513 0.335161 -0.00000 -1.8110 -0.1142 4.9768 5.2973 -38.9856 -56.7514 -74.8039 -0.5747 8.2844 2.2922 17.8613 0.0956 -17.9569 -0.5747 8.2844 2.2922 -38.9957 -38.6096 -0.3043 4.0388 -11.7581 30.2040 16.1449 19.2150 9.0748 30.1374 -1034.4770 -631.8208 -607.4441 23.3458 113.8098 -32.4426 15.0136 30.2289 30.3350 -277.9490 -369.0143 -197.7020 -8.7529 9.8227 32.3722 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 LAMSABHI 12-Oct-2022 0 Wavefunction 6Agua-BF3 CONF97 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5887449 RMSD=1.723e-09 Dipole=1.9459022,-0.4700473,-0.5797216 Quadrupole=-13.152831,7.8550049,5.2978261,5.7341888,0.5236323,-7.3333878 PG=C01 [X(B1F3H12O6)] 0 -0.7865368421 0.9852015146 0.104432734 0 -1.7618215962 0.5784352129 1.0105716263 0 -0.8791468382 2.3410947759 -0.2009935373 0 0.5090289951 0.7238419134 0.6627135231 0 -0.960189954 0.2052607379 -1.1559721686 0 -0.9960695176 -0.8215765913 -1.0465346519 0 -0.3020935311 0.4445869493 -1.9034400344 0 2.9602537631 2.2412064059 -1.0435920803 0 -1.0425177815 -3.8115440875 1.8812243812 0 0.447635672 -0.8425020582 3.5019349176 0 0.7537567434 0.7918468744 -2.9701476627 0 1.5208969933 1.0574747014 -2.4096046782 0 -1.096149835 -2.3169486767 -0.9270146599 0 -1.154870344 -2.5651068522 0.0321149734 0 0.4899751099 1.5894449011 -3.447490778 0 -0.2799425262 -2.7202860411 -1.2502477152 0 -1.2892538388 -2.895806208 1.7017588387 0 -0.5791629599 -2.3497430134 2.1097090229 0 2.6756954373 1.3198412948 -1.0947001956 0 2.0431670416 1.211250597 -0.365899112 0 0.7040101195 -1.2586431309 2.6689640985 0 0.6686099112 -0.5433780335 2.0121661036 Gaussian 16 12-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.7865,.9852,.1044;-1.7618,.5784,1.0106;-.8791,2.3411,-.201;.509,.7238,.6627;-.9602,.2053,-1.156;-.9961,-.8216,-1.0465;-.3021,.4446,-1.9034;2.9603,2.2412,-1.0436;-1.0425,-3.8115,1.8812;.4476,-.8425,3.5019;.7538,.7918,-2.9701;1.5209,1.0575,-2.4096;-1.0961,-2.3169,-.927;-1.1549,-2.5651,.0321;.49,1.5894,-3.4475;-.2799,-2.7203,-1.2502;-1.2893,-2.8958,1.7018;-.5792,-2.3497,2.1097;2.6757,1.3198,-1.0947;2.0432,1.2113,-.3659;.704,-1.2586,2.669;.6686,-.5434,2.0122; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CO #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 6Agua-BF3 CONF97 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 668.7145568459 22 22 22 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) -0.0205330364 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.392023 0.000000 1.392950 2.313866 0.000000 1.434739 2.301936 2.299680 0.000000 1.492342 2.340039 2.341012 2.394817 0.000000 2.152458 2.603478 3.275836 2.752303 1.033276 0.000000 2.135065 3.261930 2.613055 2.705743 1.024244 1.679006 0.000000 4.115088 5.411321 3.932041 3.349982 4.419002 5.003313 3.822315 0.000000 5.121648 4.532919 6.497483 4.945886 5.036473 4.184954 5.743393 7.823843 0.000000 4.050519 3.620450 5.060368 3.243205 4.977537 4.772138 5.606850 6.040225 3.696278 0.000000 3.444261 4.713789 3.568579 3.641730 2.563772 3.060280 1.540544 3.268163 6.924855 6.682265 0.000000 3.413189 4.764801 3.505118 3.251819 2.907517 3.424020 1.988750 2.310619 6.977797 6.301436 0.986545 0.000000 3.473318 3.546915 4.719276 3.788171 2.536227 1.503476 3.034800 6.102850 3.181650 4.916590 4.154655 4.520369 0.000000 3.570096 3.347779 4.919469 3.739438 3.020660 2.056356 3.678567 6.418102 2.232809 4.192260 4.891378 5.122970 0.992452 0.000000 3.822402 5.095787 3.602668 4.200406 3.044668 3.712943 2.078982 3.507962 7.740441 7.362790 0.966230 1.556599 4.912077 5.663345 0.000000 3.977742 4.264837 5.203610 4.017949 3.005070 2.039469 3.231652 5.929417 3.402717 5.161268 4.044956 4.342650 0.966103 1.560139 4.898411 0.000000 4.226866 3.573711 5.586930 4.173163 4.229838 3.455648 5.013000 7.210005 0.965227 3.236275 6.292804 6.358356 2.698669 1.707376 7.056763 3.124717 0.000000 3.896921 3.343802 5.237680 3.567195 4.163880 3.531427 4.898001 6.599060 1.550408 2.294424 6.119739 6.036852 3.080591 2.166614 6.895123 3.393545 0.984295 0.000000 3.679260 4.967234 3.805072 2.852746 3.803381 4.250864 3.207391 0.965660 7.000882 5.546984 2.736774 1.769568 5.242249 5.570976 3.222683 5.008255 6.427495 5.859026 0.000000 2.877418 4.095493 3.137461 1.910286 3.264412 3.719222 2.907241 1.536595 6.308683 4.660875 2.936084 2.114981 4.755875 4.964548 3.471548 4.651440 5.678746 5.068128 0.971100 0.000000 3.719327 3.493630 4.868383 2.827244 4.420714 4.109286 4.981979 5.578768 3.191895 0.965786 6.000547 5.641238 4.158323 3.480698 6.750440 4.297067 2.754794 1.774767 4.970040 4.135712 0.000000 2.844900 2.858086 3.951431 1.858046 3.640130 3.493451 4.153349 4.726859 3.691343 1.535486 5.158830 4.779245 3.859885 3.366463 5.864188 4.035099 3.076280 2.197591 4.141569 3.259344 0.971721 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.3965,-.3821,-1.0758;.7958,-.4995,-1.7845;-1.4962,-.815,-1.813;-.3067,-1.1637,.124;-.5982,1.0552,-.7284;.1937,1.5166,-.2512;-1.4649,1.2571,-.2212;-3.2829,-1.5636,1.6088;4.1371,.8348,.9729;2.6013,-2.5093,.6257;-2.7458,1.4982,.6;-2.8372,.6411,1.0797;1.338,2.2371,.4059;2.1391,1.6513,.4012;-3.5099,1.5511,.0109;1.1308,2.3866,1.3376;3.4747,.5913,.3144;3.1121,-.2725,.6165;-2.5804,-.9398,1.8322;-1.8248,-1.2047,1.2828;2.2717,-1.7508,1.1244;1.372,-1.6037,.788; 0.9847602 0.5550544 0.5318871 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= 292 RedAO= T EigKep= 2.35D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.588744936467 -783.588744936 1 7.810570744319e+02 -3.196670867438e+03 9.633201227541e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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 7.8871 157.20 0.0442 0.000 44 47 0.17788 45 47 -0.13996 46 47 0.60808 46 48 0.23624 -783.298898025 2 Singlet-A 7.9197 156.55 0.0554 0.000 45 47 0.64169 45 48 -0.17717 45 50 0.10765 46 47 0.13505 3 Singlet-A 7.9549 155.86 0.0621 0.000 44 47 0.62674 44 48 0.19863 46 47 -0.17884 4 Singlet-A 8.1252 152.59 0.0777 0.000 42 48 0.11243 43 47 0.66664 43 49 0.13808 5 Singlet-A 8.2578 150.14 0.0431 0.000 42 47 0.65498 42 48 -0.14128 43 48 0.13897 6 Singlet-A 8.6431 143.45 0.0184 0.000 46 47 -0.27650 46 48 0.62320 46 51 0.12927 7 Singlet-A 8.7476 141.73 0.0242 0.000 44 47 -0.25572 44 48 0.58998 44 49 -0.11762 44 52 -0.10081 45 48 -0.21838 8 Singlet-A 8.7510 141.68 0.0136 0.000 44 48 0.22221 45 47 0.22084 45 48 0.61059 9 Singlet-A 8.8988 139.33 0.0060 0.000 41 47 -0.20315 42 47 -0.17658 43 48 0.60034 43 49 0.13403 10 Singlet-A 8.9550 138.45 0.0155 0.000 46 48 -0.12136 46 49 0.65190 46 50 -0.12272 11 Singlet-A 9.0049 137.68 0.0155 0.000 42 47 0.13443 42 48 0.51924 43 47 -0.16074 43 49 0.16819 44 49 0.12853 45 49 0.25445 45 50 -0.18695 12 Singlet-A 9.0363 137.21 0.0004 0.000 43 48 -0.11787 44 48 0.14958 44 49 0.61377 44 50 -0.10241 44 51 0.10272 45 49 -0.19732 13 Singlet-A 9.0849 136.47 0.0030 0.000 42 48 -0.36700 44 49 0.16110 45 49 0.51290 45 50 -0.21768 14 Singlet-A 9.1126 136.06 0.0144 0.000 41 47 0.28652 43 48 0.21244 43 49 -0.37026 46 50 0.43989 15 Singlet-A 9.1196 135.95 0.0091 0.000 41 47 -0.23728 43 48 -0.16204 43 49 0.29965 46 49 0.12816 46 50 0.52757 16 Singlet-A 9.1722 135.17 0.0137 0.000 41 47 0.44409 43 49 0.25439 44 50 0.14261 45 49 0.16037 45 50 0.38702 17 Singlet-A 9.1908 134.90 0.0014 0.000 41 47 -0.30826 42 48 0.13986 43 49 -0.28337 45 49 0.28288 45 50 0.43970 18 Singlet-A 9.2244 134.41 0.0025 0.000 40 47 0.15978 44 49 0.14014 44 50 0.63983 45 50 -0.11044 19 Singlet-A 9.3054 133.24 0.0090 0.000 40 47 0.58294 43 50 -0.33730 44 50 -0.11201 20 Singlet-A 9.3073 133.21 0.0007 0.000 40 47 0.32298 42 49 0.20877 43 50 0.55387 44 50 -0.13018 PT5210.200S Wed Oct 12 14:17:52 2022 -24.66123 -24.65127 -24.65091 -19.16657 -19.13798 -19.13608 -19.13522 -19.13302 -19.12663 -6.87389 -1.21218 -1.16884 -1.16654 -1.06682 -1.03103 -1.02731 -1.02097 -1.01571 -1.00672 -0.59744 -0.58581 -0.55130 -0.54773 -0.54245 -0.54071 -0.53379 -0.52836 -0.51316 -0.50212 -0.44444 -0.43553 -0.42802 -0.42509 -0.41244 -0.40808 -0.40704 -0.39960 -0.39191 -0.38704 -0.37935 -0.37341 -0.34145 -0.33578 -0.33042 -0.33015 -0.32577 -0.00596 0.01694 0.02764 0.03019 0.07043 0.07160 0.07875 0.09357 0.11372 0.11545 0.12413 0.13341 0.14491 0.14963 0.15466 0.16294 0.16514 0.17167 0.17543 0.18269 0.18780 0.18898 0.19096 0.19784 0.21301 0.22122 0.22986 0.23289 0.24388 0.25150 0.25407 0.26532 0.26689 0.26900 0.27642 0.27987 0.28745 0.29405 0.29796 0.30246 0.31223 0.31357 0.32447 0.33949 0.34241 0.36319 0.37925 0.38490 0.40365 0.41308 0.41973 0.42559 0.46608 0.48541 0.49234 0.50177 0.51310 0.51942 0.52316 0.52667 0.53833 0.54633 0.56470 0.57189 0.58070 0.61501 0.63240 0.64244 0.66738 0.67616 0.68639 0.75396 0.92503 0.93274 0.95249 0.96330 0.97065 0.98012 0.99167 0.99948 1.00131 1.00970 1.02022 1.02277 1.04156 1.07760 1.08324 1.10033 1.10405 1.11022 1.11500 1.16602 1.22664 1.23095 1.24017 1.24846 1.27611 1.28251 1.30104 1.31664 1.32522 1.33553 1.33924 1.35538 1.36878 1.37643 1.38606 1.38840 1.39769 1.40317 1.42413 1.43170 1.44262 1.45421 1.46658 1.47860 1.51379 1.52139 1.54482 1.56282 1.59112 1.60886 1.61927 1.63474 1.64458 1.66415 1.70371 1.71456 1.72843 1.77033 1.77227 1.79707 1.86935 1.93922 1.97599 2.00968 2.01427 2.02056 2.02662 2.04133 2.04868 2.09016 2.18217 2.23230 2.26798 2.28381 2.31738 2.34823 2.35130 2.36437 2.40132 2.44650 2.57346 2.59317 2.60451 2.63374 2.65884 2.69074 2.70388 2.72725 2.75197 2.77417 2.82312 2.87618 3.08171 3.08844 3.09006 3.10212 3.11009 3.12480 3.14707 3.15819 3.17566 3.20723 3.22734 3.25671 3.28879 3.29605 3.30467 3.32506 3.33454 3.45959 3.60778 3.66791 3.68900 3.69675 3.71541 3.77145 3.77924 3.79700 3.79761 3.81246 3.82555 3.84468 3.87423 3.88262 3.88746 3.90343 3.91161 3.91489 3.92331 3.94410 3.96990 4.07980 4.23423 4.25514 4.37840 4.62917 4.65365 4.97427 4.99007 5.00214 5.00487 5.00831 5.07452 5.34295 5.37124 5.38166 5.40268 5.41720 5.54064 5.61234 5.63299 5.64931 5.66063 5.66587 5.77669 6.30764 6.32622 6.35350 6.37085 6.41383 6.44662 6.55162 6.60203 6.66892 14.53448 49.86370 49.86789 49.88629 49.90207 49.92278 49.95041 66.82120 66.83232 66.84694 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.920928 -0.400735 -0.392658 -0.425736 -0.885980 0.592062 0.580302 0.320980 0.328390 0.317584 -0.748999 0.434820 -0.765441 0.465672 0.330295 0.328244 -0.755017 0.417994 -0.649473 0.318121 -0.666513 0.335161 -0.00000 -1.8110 -0.1142 4.9768 5.2973 -38.9856 -56.7514 -74.8039 -0.5747 8.2844 2.2922 17.8613 0.0956 -17.9569 -0.5747 8.2844 2.2922 -38.9957 -38.6096 -0.3043 4.0388 -11.7581 30.2040 16.1449 19.2150 9.0748 30.1374 -1034.4770 -631.8208 -607.4441 23.3458 113.8098 -32.4426 15.0136 30.2289 30.3350 -277.9490 -369.0143 -197.7020 -8.7529 9.8227 32.3722 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 LAMSABHI 12-Oct-2022 0 Electronic spectrum 6Agua-BF3 CONF97 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5887449 RMSD=1.723e-09 PG=C01 [X(B1F3H12O6)] 0 -0.7865368421 0.9852015146 0.104432734 0 -1.7618215962 0.5784352129 1.0105716263 0 -0.8791468382 2.3410947759 -0.2009935373 0 0.5090289951 0.7238419134 0.6627135231 0 -0.960189954 0.2052607379 -1.1559721686 0 -0.9960695176 -0.8215765913 -1.0465346519 0 -0.3020935311 0.4445869493 -1.9034400344 0 2.9602537631 2.2412064059 -1.0435920803 0 -1.0425177815 -3.8115440875 1.8812243812 0 0.447635672 -0.8425020582 3.5019349176 0 0.7537567434 0.7918468744 -2.9701476627 0 1.5208969933 1.0574747014 -2.4096046782 0 -1.096149835 -2.3169486767 -0.9270146599 0 -1.154870344 -2.5651068522 0.0321149734 0 0.4899751099 1.5894449011 -3.447490778 0 -0.2799425262 -2.7202860411 -1.2502477152 0 -1.2892538388 -2.895806208 1.7017588387 0 -0.5791629599 -2.3497430134 2.1097090229 0 2.6756954373 1.3198412948 -1.0947001956 0 2.0431670416 1.211250597 -0.365899112 0 0.7040101195 -1.2586431309 2.6689640985 0 0.6686099112 -0.5433780335 2.0121661036 Gaussian 16 12-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.7865,.9852,.1044;-1.7618,.5784,1.0106;-.8791,2.3411,-.201;.509,.7238,.6627;-.9602,.2053,-1.156;-.9961,-.8216,-1.0465;-.3021,.4446,-1.9034;2.9603,2.2412,-1.0436;-1.0425,-3.8115,1.8812;.4476,-.8425,3.5019;.7538,.7918,-2.9701;1.5209,1.0575,-2.4096;-1.0961,-2.3169,-.927;-1.1549,-2.5651,.0321;.49,1.5894,-3.4475;-.2799,-2.7203,-1.2502;-1.2893,-2.8958,1.7018;-.5792,-2.3497,2.1097;2.6757,1.3198,-1.0947;2.0432,1.2113,-.3659;.704,-1.2586,2.669;.6686,-.5434,2.0122; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CO #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 6Agua-BF3 CONF97 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 558 A 498 A 498 712 558 46 46 668.7145568459 22 22 22 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) -0.0205330364 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.392023 0.000000 1.392950 2.313866 0.000000 1.434739 2.301936 2.299680 0.000000 1.492342 2.340039 2.341012 2.394817 0.000000 2.152458 2.603478 3.275836 2.752303 1.033276 0.000000 2.135065 3.261930 2.613055 2.705743 1.024244 1.679006 0.000000 4.115088 5.411321 3.932041 3.349982 4.419002 5.003313 3.822315 0.000000 5.121648 4.532919 6.497483 4.945886 5.036473 4.184954 5.743393 7.823843 0.000000 4.050519 3.620450 5.060368 3.243205 4.977537 4.772138 5.606850 6.040225 3.696278 0.000000 3.444261 4.713789 3.568579 3.641730 2.563772 3.060280 1.540544 3.268163 6.924855 6.682265 0.000000 3.413189 4.764801 3.505118 3.251819 2.907517 3.424020 1.988750 2.310619 6.977797 6.301436 0.986545 0.000000 3.473318 3.546915 4.719276 3.788171 2.536227 1.503476 3.034800 6.102850 3.181650 4.916590 4.154655 4.520369 0.000000 3.570096 3.347779 4.919469 3.739438 3.020660 2.056356 3.678567 6.418102 2.232809 4.192260 4.891378 5.122970 0.992452 0.000000 3.822402 5.095787 3.602668 4.200406 3.044668 3.712943 2.078982 3.507962 7.740441 7.362790 0.966230 1.556599 4.912077 5.663345 0.000000 3.977742 4.264837 5.203610 4.017949 3.005070 2.039469 3.231652 5.929417 3.402717 5.161268 4.044956 4.342650 0.966103 1.560139 4.898411 0.000000 4.226866 3.573711 5.586930 4.173163 4.229838 3.455648 5.013000 7.210005 0.965227 3.236275 6.292804 6.358356 2.698669 1.707376 7.056763 3.124717 0.000000 3.896921 3.343802 5.237680 3.567195 4.163880 3.531427 4.898001 6.599060 1.550408 2.294424 6.119739 6.036852 3.080591 2.166614 6.895123 3.393545 0.984295 0.000000 3.679260 4.967234 3.805072 2.852746 3.803381 4.250864 3.207391 0.965660 7.000882 5.546984 2.736774 1.769568 5.242249 5.570976 3.222683 5.008255 6.427495 5.859026 0.000000 2.877418 4.095493 3.137461 1.910286 3.264412 3.719222 2.907241 1.536595 6.308683 4.660875 2.936084 2.114981 4.755875 4.964548 3.471548 4.651440 5.678746 5.068128 0.971100 0.000000 3.719327 3.493630 4.868383 2.827244 4.420714 4.109286 4.981979 5.578768 3.191895 0.965786 6.000547 5.641238 4.158323 3.480698 6.750440 4.297067 2.754794 1.774767 4.970040 4.135712 0.000000 2.844900 2.858086 3.951431 1.858046 3.640130 3.493451 4.153349 4.726859 3.691343 1.535486 5.158830 4.779245 3.859885 3.366463 5.864188 4.035099 3.076280 2.197591 4.141569 3.259344 0.971721 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.3965,-.3821,-1.0758;.7958,-.4995,-1.7845;-1.4962,-.815,-1.813;-.3067,-1.1637,.124;-.5982,1.0552,-.7284;.1937,1.5166,-.2512;-1.4649,1.2571,-.2212;-3.2829,-1.5636,1.6088;4.1371,.8348,.9729;2.6013,-2.5093,.6257;-2.7458,1.4982,.6;-2.8372,.6411,1.0797;1.338,2.2371,.4059;2.1391,1.6513,.4012;-3.5099,1.5511,.0109;1.1308,2.3866,1.3376;3.4747,.5913,.3144;3.1121,-.2725,.6165;-2.5804,-.9398,1.8322;-1.8248,-1.2047,1.2828;2.2717,-1.7508,1.1244;1.372,-1.6037,.788; 0.9847602 0.5550544 0.5318871 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= 498 RedAO= T EigKep= 5.08D-05 NBF= 498 NBsUse= 498 1.00D-06 EigRej= -1.00D+00 NBFU= 498 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= 558 558 558 558 558 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.593379901029 -783.627301732082 -0.033921831053 -783.627459772173 -0.000158040091 -783.627616281817 -0.000156509643 -783.627625667361 -0.000009385544 -783.627626477624 -0.000000810263 -783.627626509772 -0.000000032148 -783.627626518979 -0.000000009207 -783.627626518981 -0.000000000002 -783.627626519017 -0.000000000036 -783.627626519 10 7.809487343259e+02 -3.196880317943e+03 9.635990317828e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886804258 LenY= 1886492336 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. PT2522.200S Wed Oct 12 14:23:09 2022 -24.65922 -24.64914 -24.64880 -19.16443 -19.13757 -19.13574 -19.13501 -19.13281 -19.12636 -6.86332 -1.20821 -1.16579 -1.16306 -1.06454 -1.02989 -1.02612 -1.01979 -1.01442 -1.00557 -0.59393 -0.58354 -0.54916 -0.54621 -0.54112 -0.53935 -0.53259 -0.52608 -0.51026 -0.49922 -0.44359 -0.43434 -0.42671 -0.42491 -0.41199 -0.40761 -0.40664 -0.39891 -0.39131 -0.38686 -0.37865 -0.37292 -0.34137 -0.33574 -0.33066 -0.33037 -0.32596 -0.00638 0.01618 0.02666 0.02944 0.06817 0.06942 0.07636 0.09059 0.11178 0.11363 0.12276 0.13203 0.14208 0.14692 0.15181 0.15940 0.16248 0.16733 0.17232 0.17848 0.18295 0.18558 0.18737 0.19396 0.20614 0.21792 0.22531 0.22821 0.23890 0.24359 0.25076 0.25621 0.26024 0.26441 0.26790 0.26905 0.27337 0.28508 0.29356 0.29401 0.29822 0.30320 0.31167 0.32635 0.32993 0.34395 0.36915 0.37550 0.38664 0.39608 0.40007 0.40892 0.42653 0.44655 0.44843 0.45815 0.47389 0.48694 0.49446 0.49614 0.50845 0.51251 0.52391 0.53499 0.53930 0.54740 0.55873 0.57829 0.58067 0.59196 0.60742 0.61521 0.62333 0.63998 0.64887 0.65505 0.65745 0.66854 0.69207 0.70526 0.70782 0.73372 0.75247 0.76351 0.77297 0.77866 0.78877 0.80223 0.81135 0.82402 0.83554 0.84324 0.85235 0.86390 0.87711 0.88562 0.89445 0.91541 0.92213 0.93833 0.93900 0.95254 0.96658 0.98406 0.98798 0.99171 1.00854 1.01642 1.02096 1.02220 1.04585 1.04921 1.05736 1.07581 1.08244 1.09091 1.10287 1.10786 1.11894 1.12139 1.13003 1.14345 1.15358 1.16197 1.17453 1.18524 1.19305 1.20172 1.21942 1.22963 1.23717 1.24328 1.25248 1.26652 1.26891 1.28083 1.28883 1.29543 1.30806 1.31756 1.32544 1.34596 1.36480 1.37343 1.38062 1.38989 1.39591 1.41371 1.41818 1.42840 1.43595 1.44647 1.45920 1.46874 1.48837 1.51035 1.51954 1.53045 1.53821 1.54548 1.55831 1.57648 1.58403 1.59704 1.61151 1.62020 1.62947 1.64555 1.65693 1.66213 1.69393 1.70910 1.71094 1.72350 1.74216 1.78503 1.79096 1.80226 1.82168 1.82962 1.85590 1.89519 1.91029 1.94033 2.01502 2.02319 2.06021 2.08168 2.12676 2.16948 2.20385 2.21750 2.23739 2.26170 2.28781 2.31967 2.33425 2.35518 2.40162 2.51230 2.57765 2.62661 2.64219 2.67793 2.71335 2.71902 2.74577 2.77192 2.78054 2.78900 2.79977 2.81433 2.82156 2.83925 2.85712 2.89408 2.96724 3.07079 3.10142 3.11926 3.15077 3.15579 3.17798 3.19193 3.19611 3.22735 3.26943 3.28780 3.29409 3.31910 3.32561 3.33455 3.35780 3.38153 3.39225 3.40663 3.42756 3.44225 3.44689 3.45454 3.46049 3.49352 3.50356 3.51533 3.53110 3.53929 3.59609 3.61757 3.65268 3.66644 3.71154 3.73594 3.78875 3.80712 3.81476 3.84991 4.01428 4.02489 4.02814 4.03320 4.04850 4.07722 4.13393 4.14748 4.15334 4.18496 4.19597 4.23448 4.26584 4.27120 4.30397 4.32212 4.32667 4.35361 4.42481 4.61763 4.62497 4.63195 4.63914 4.64097 4.64839 4.65098 4.67500 4.68488 4.69632 4.70488 4.72720 4.75441 4.77220 4.78502 4.81276 4.83008 4.84539 4.85042 4.85859 4.88202 4.89289 4.94789 4.95894 4.96933 4.98508 5.01700 5.02232 5.03350 5.04740 5.06998 5.08066 5.11442 5.12546 5.13468 5.15864 5.16813 5.17523 5.19223 5.19879 5.22321 5.25938 5.27954 5.28616 5.29416 5.30280 5.30376 5.33029 5.34669 5.36639 5.37378 5.39834 5.41141 5.43600 5.44443 5.45476 5.46575 5.48944 5.50173 5.55724 5.57267 5.58254 5.59232 5.59946 5.60742 5.63739 5.65375 5.69263 5.70075 5.71127 5.72412 5.74920 5.76055 5.79736 5.80362 5.80960 5.87260 5.90788 5.95466 6.08659 6.37848 6.45453 6.48306 6.50735 6.52161 6.60114 6.63961 6.64414 6.64694 6.65900 6.68072 6.70559 6.72849 6.74946 6.76001 6.85939 6.87105 6.89868 6.91892 6.93606 6.93955 6.95550 6.97386 6.98624 6.99739 7.01412 7.01837 7.04319 7.05698 7.08845 7.09614 7.12321 7.18305 7.23058 7.33817 7.36821 7.39859 7.43407 7.44405 7.64703 8.03266 8.05331 14.35824 14.37641 14.38330 14.38476 14.39373 14.40309 14.40626 14.41681 14.42026 14.42698 14.43724 14.44241 14.44741 14.44923 14.45484 14.46476 14.48449 14.59686 14.66448 14.66815 14.67133 14.67661 14.68202 14.77663 14.94099 15.03871 15.04485 15.06352 15.07550 15.07796 16.00255 19.31998 19.33697 19.35293 19.36333 19.37964 19.38783 19.39270 19.42569 19.44251 19.46020 19.50913 19.55952 19.57362 19.61419 19.62464 50.00172 50.00482 50.02189 50.02393 50.03560 50.11379 66.98172 67.05452 67.07585 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 1.246117 -0.453683 -0.434869 -0.454832 -1.214746 0.702123 0.673898 0.294661 0.302464 0.292903 -0.791913 0.490777 -0.821895 0.529786 0.289963 0.298596 -0.809260 0.499340 -0.706818 0.388693 -0.732731 0.411429 -0.00000 -1.7273 0.1166 5.0054 5.2964 -38.8820 -56.2771 -73.9258 -0.6630 7.7807 2.0655 17.4796 0.0845 -17.5642 -0.6630 7.7807 2.0655 -37.2784 -36.1556 1.1173 4.1079 -10.8159 30.0091 15.4034 18.8393 8.8329 28.9597 -1036.9529 -627.7517 -600.9313 23.8024 109.3978 -32.8550 15.1738 27.9386 28.9009 -276.3592 -364.2634 -196.7320 -10.1117 9.3306 30.9859 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 LAMSABHI 12-Oct-2022 0 Single Point 6Agua-BF3 CONF97 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.6276265 RMSD=2.914e-09 Dipole=1.9100472,-0.5455016,-0.6294441 Quadrupole=-12.6578303,7.3954265,5.2624038,5.710738,0.4517769,-7.1870657 PG=C01 [X(B1F3H12O6)] 0 -0.7865368421 0.9852015146 0.104432734 0 -1.7618215962 0.5784352129 1.0105716263 0 -0.8791468382 2.3410947759 -0.2009935373 0 0.5090289951 0.7238419134 0.6627135231 0 -0.960189954 0.2052607379 -1.1559721686 0 -0.9960695176 -0.8215765913 -1.0465346519 0 -0.3020935311 0.4445869493 -1.9034400344 0 2.9602537631 2.2412064059 -1.0435920803 0 -1.0425177815 -3.8115440875 1.8812243812 0 0.447635672 -0.8425020582 3.5019349176 0 0.7537567434 0.7918468744 -2.9701476627 0 1.5208969933 1.0574747014 -2.4096046782 0 -1.096149835 -2.3169486767 -0.9270146599 0 -1.154870344 -2.5651068522 0.0321149734 0 0.4899751099 1.5894449011 -3.447490778 0 -0.2799425262 -2.7202860411 -1.2502477152 0 -1.2892538388 -2.895806208 1.7017588387 0 -0.5791629599 -2.3497430134 2.1097090229 0 2.6756954373 1.3198412948 -1.0947001956 0 2.0431670416 1.211250597 -0.365899112 0 0.7040101195 -1.2586431309 2.6689640985 0 0.6686099112 -0.5433780335 2.0121661036