Gaussian 16 GINC-CIBELES2-327 LAMSABHI Optimization 6Agua-BF3 CONF86 water EM64L-G16RevC.01 30-Sep-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:-.0851,.9039,.4606;-.9194,.7943,1.5804;.1827,2.2387,.2012;1.0883,.1954,.6864;-.8206,.3345,-.7165;-.8419,-.7128,-.7568;-.4987,.6788,-1.6385;2.792,1.0158,-1.7464;-2.3709,-3.2401,1.5301;-.641,-.7201,2.8634;-.0039,1.1455,-2.9544;.9415,1.3801,-2.7877;-.8394,-2.1499,-.8696;-1.0597,-2.5733,.0067;-.4386,1.9815,-3.1578;.0709,-2.4091,-1.0533;-1.414,-3.2863,1.437;-1.066,-2.6879,2.1357;2.5491,1.7448,-2.3276;2.4388,2.491,-1.7289;-.4507,-1.5553,3.3075;.507,-1.6338,3.2516; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212328/Gau-30686.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212328/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CONF8 #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 CONF86 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 1.4007 1.3859 1.3892 1.5002 1.0482 1.0355 1.4415 1.4812 0.9634 0.9625 0.9649 0.9883 0.9639 1.7115 0.9979 0.9641 1.637 0.9836 1.742 0.9631 0.9625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 109.8819 109.4638 107.7879 111.0056 108.2699 110.368 114.7954 114.8341 107.7112 104.156 108.0662 105.1322 110.7288 106.5342 105.1661 106.1879 104.7055 106.2102 103.7555 103.9022 102.9818 100.5753 103.8897 105.0302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 10 3 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 182.2074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1871 174.0483 180.6206 176.8055 181.3907 178.2204 179.2607 180.4168 179.5111 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 -77.4624 156.8721 163.7193 38.0538 42.0355 -83.63 26.5602 -84.9308 -102.0202 146.4889 46.2382 -67.7323 174.8195 60.8491 40.801 -66.489 153.3015 46.0114 79.7981 -31.4137 -165.4545 83.3338 -75.7442 176.9861 35.632 -71.6376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 456 302 659.2257137585 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 57 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00125 0.00171 0.00394 0.00612 0.00778 0.01126 0.01220 0.01537 0.01765 0.01933 0.02234 0.02402 0.02835 0.03262 0.03497 0.03915 0.04143 0.04871 0.05248 0.05544 0.06494 0.07203 0.07325 0.07476 0.08657 0.08828 0.09470 0.10575 0.10936 0.12175 0.12303 0.12963 0.13359 0.13802 0.14496 0.15274 0.18739 0.23335 0.25717 0.25736 0.33069 0.38715 0.42033 0.43141 0.44975 0.45232 0.48134 0.49407 0.49911 0.51563 0.54612 0.54684 0.54914 0.55115 0.55388 0.57824 0.68264 0.78396 3.24137 -1.00464598e-07 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 2.66074 2.63239 2.67556 2.82312 1.95178 1.93752 2.84392 2.90678 1.83580 1.82452 1.83569 1.86413 1.82558 3.34677 1.87437 1.82547 3.23301 1.85957 3.36107 1.82497 1.82527 1.94157 1.90388 1.88164 1.92030 1.88931 1.92688 2.01993 1.98779 1.89776 1.77311 1.92098 1.84711 1.96877 1.91292 1.84476 1.91505 1.83637 1.86194 1.69380 1.83203 1.93567 1.72143 1.82507 1.90662 3.20103 3.12203 2.91979 3.15230 3.04898 3.12458 3.07349 3.01055 3.13410 3.15052 -1.00203 3.06253 -3.10414 0.96042 1.07615 -1.14248 0.46561 -1.47984 -1.79014 2.54761 0.33270 -1.73049 2.60627 0.54307 -0.04926 -1.92594 1.92329 0.04662 1.70043 -0.28081 -2.48830 1.81365 -1.53140 2.86595 0.48559 -1.40024 -0.00001 0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00003 -0.00000 0.00001 0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00000 0.00000 0.00012 -0.00001 -0.00005 -0.00001 0.00001 0.00003 0.00001 -0.00000 -0.00002 -0.00001 -0.00000 -0.00001 0.00008 0.00001 0.00001 0.00008 0.00004 -0.00001 -0.00001 -0.00000 0.00005 0.00004 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00004 0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00016 -0.00006 -0.00000 0.00019 -0.00000 -0.00010 0.00003 0.00053 0.00004 0.00000 -0.00006 0.00005 0.00001 -0.00022 -0.00007 0.00001 0.00043 0.00000 -0.00010 0.00003 0.00002 0.00013 0.00013 -0.00002 0.00004 -0.00011 -0.00018 0.00015 -0.00002 -0.00018 -0.00042 0.00004 -0.00002 -0.00022 0.00001 -0.00004 0.00039 0.00001 0.00006 -0.00050 -0.00010 -0.00007 0.00024 -0.00005 -0.00037 0.00016 0.00026 0.00037 -0.00003 -0.00014 0.00001 0.00025 0.00004 0.00014 0.00005 0.00041 0.00055 0.00033 0.00046 0.00045 0.00059 -0.00031 -0.00015 -0.00043 -0.00028 0.00000 0.00015 -0.00006 0.00010 0.00027 0.00058 0.00021 0.00053 -0.00016 -0.00041 -0.00034 -0.00059 -0.00013 -0.00006 0.00033 0.00039 0.00003 0.00007 0.00000 -0.00009 0.00000 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 -0.00006 0.00002 -0.00001 -0.00027 0.00001 -0.00006 -0.00001 0.00000 -0.00009 -0.00003 0.00000 -0.00002 0.00006 0.00008 -0.00009 0.00008 0.00005 0.00012 0.00001 0.00004 0.00023 -0.00009 0.00003 -0.00003 0.00003 -0.00009 0.00018 0.00004 -0.00011 -0.00012 -0.00002 -0.00007 -0.00005 -0.00006 -0.00004 -0.00001 0.00001 0.00002 -0.00012 -0.00016 0.00011 -0.00002 0.00004 -0.00003 0.00011 0.00004 0.00005 -0.00002 -0.00012 -0.00022 -0.00006 -0.00016 0.00016 0.00005 0.00024 0.00013 -0.00011 -0.00022 -0.00003 -0.00014 -0.00011 -0.00009 -0.00010 -0.00008 0.00003 0.00011 -0.00004 0.00005 -0.00013 0.00001 -0.00000 0.00010 -0.00000 -0.00011 0.00000 0.00054 0.00001 -0.00000 -0.00003 0.00004 -0.00000 -0.00029 -0.00005 -0.00000 0.00016 0.00001 -0.00015 0.00001 0.00002 0.00005 0.00010 -0.00002 0.00002 -0.00004 -0.00010 0.00006 0.00006 -0.00013 -0.00030 0.00004 0.00003 0.00001 -0.00007 -0.00001 0.00036 0.00004 -0.00004 -0.00031 -0.00006 -0.00018 0.00012 -0.00007 -0.00044 0.00010 0.00020 0.00033 -0.00004 -0.00013 0.00004 0.00012 -0.00012 0.00025 0.00003 0.00045 0.00052 0.00043 0.00050 0.00050 0.00057 -0.00043 -0.00037 -0.00049 -0.00043 0.00016 0.00021 0.00018 0.00022 0.00016 0.00036 0.00019 0.00038 -0.00027 -0.00050 -0.00044 -0.00068 -0.00010 0.00005 0.00029 0.00044 2.66062 2.63240 2.67556 2.82322 1.95178 1.93741 2.84392 2.90731 1.83581 1.82452 1.83566 1.86417 1.82557 3.34649 1.87432 1.82547 3.23316 1.85958 3.36091 1.82499 1.82529 1.94162 1.90398 1.88162 1.92031 1.88927 1.92678 2.01999 1.98786 1.89763 1.77281 1.92102 1.84714 1.96878 1.91285 1.84475 1.91541 1.83641 1.86190 1.69349 1.83197 1.93549 1.72156 1.82500 1.90618 3.20113 3.12223 2.92013 3.15227 3.04885 3.12462 3.07361 3.01043 3.13435 3.15055 -1.00158 3.06305 -3.10371 0.96092 1.07664 -1.14191 0.46518 -1.48020 -1.79063 2.54717 0.33287 -1.73029 2.60645 0.54329 -0.04910 -1.92558 1.92348 0.04700 1.70016 -0.28131 -2.48874 1.81297 -1.53150 2.86600 0.48588 -1.39980 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000025 0.001764 0.000557 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.215946e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 1.408 1.393 1.4158 1.4939 1.0328 1.0253 1.5049 1.5382 0.9715 0.9655 0.9714 0.9865 0.9661 1.771 0.9919 0.966 1.7108 0.984 1.7786 0.9657 0.9659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 111.2439 109.0841 107.8103 110.0248 108.2496 110.4022 115.7334 113.8922 108.7338 101.5918 110.064 105.8317 112.8024 109.6022 105.697 109.7243 105.2162 106.6811 97.0477 104.9674 110.9055 98.6307 104.5687 109.2411 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 1 10 3 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 183.4055 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.8792 167.2917 180.6137 174.6936 179.0253 176.098 172.4916 179.5705 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 -57.4121 175.4701 -177.8544 55.0278 61.6587 -65.4591 26.6772 -84.7884 -102.5672 145.9671 19.0625 -99.1499 149.3282 31.1158 -2.8224 -110.3479 110.1966 2.671 97.4275 -16.0892 -142.5688 103.9144 -87.7429 164.207 27.8222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0201196279 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:-.0851,.9039,.4606;-.9194,.7943,1.5804;.1827,2.2387,.2012;1.0883,.1954,.6864;-.8206,.3345,-.7165;-.8419,-.7128,-.7568;-.4987,.6788,-1.6385;2.792,1.0158,-1.7464;-2.3709,-3.2401,1.5301;-.641,-.7201,2.8634;-.0039,1.1455,-2.9544;.9415,1.3801,-2.7877;-.8394,-2.1499,-.8696;-1.0597,-2.5733,.0067;-.4386,1.9815,-3.1578;.0709,-2.4091,-1.0533;-1.414,-3.2863,1.437;-1.0661,-2.6879,2.1357;2.5491,1.7448,-2.3276;2.4388,2.4911,-1.7289;-.4507,-1.5553,3.3075;.507,-1.6338,3.2516; 0.000000 1.400731 0.000000 1.385867 2.281014 0.000000 1.389165 2.277846 2.287054 0.000000 1.500231 2.344500 2.339850 2.373012 0.000000 2.160679 2.782034 3.267863 2.575505 1.048241 0.000000 2.151283 3.248333 2.506471 2.856134 1.035548 1.682746 0.000000 3.627823 4.989112 3.478141 3.081296 3.817874 4.144005 3.309730 0.000000 4.851987 4.287854 6.189035 4.947759 4.497559 3.735662 5.376143 7.450099 0.000000 2.952994 2.004240 4.064508 2.927121 3.736320 3.625845 4.716441 6.004145 3.334816 0.000000 3.424447 4.639551 3.344840 3.918000 2.516523 2.997403 1.481232 3.048511 6.704177 6.142726 0.000000 3.439788 4.783990 3.201091 3.673490 2.913509 3.418367 1.971495 2.154393 7.138749 6.233040 0.988291 0.000000 3.415259 3.831036 4.631520 3.411338 2.489132 1.441520 2.951038 4.896676 3.048385 4.002420 3.987899 4.394467 0.000000 3.639635 3.719781 4.973614 3.569498 3.005883 2.022866 3.687493 5.548937 2.117692 3.430855 4.869465 5.238594 0.997869 0.000000 3.791963 4.908295 3.425723 4.505484 2.969643 3.631304 2.002207 3.655325 7.278402 6.602657 0.963948 1.550257 4.739662 5.580847 0.000000 3.645815 4.263585 4.815409 3.293123 2.904357 1.948984 3.194051 4.428864 3.650557 4.324360 4.031686 4.257238 0.964118 1.558413 4.895456 0.000000 4.503044 4.112933 5.882374 4.352821 4.254363 3.429763 5.100851 6.806849 0.962483 3.036071 6.396331 6.721023 2.634809 1.636991 7.057855 3.029191 0.000000 4.082859 3.529236 5.438132 3.880101 4.162956 3.509759 5.089376 6.608595 1.540899 2.140692 6.460043 6.694743 3.061551 2.132150 7.086519 3.397090 0.983555 0.000000 3.926792 5.310922 3.498378 3.690324 3.992448 4.472791 3.301588 0.963397 7.996063 6.572577 2.696339 1.711479 5.364317 6.092455 3.109942 5.002000 7.429014 7.255296 0.000000 3.698990 5.010733 2.979741 3.595474 4.037248 4.687459 3.452733 1.517066 8.160880 6.394195 3.046204 2.144111 5.746552 6.395241 3.252811 5.484034 7.631823 7.351247 0.963073 0.000000 3.779772 2.953507 4.944174 3.507688 4.461028 4.169176 5.427445 6.532114 3.112093 0.964898 6.834135 6.907040 4.237132 3.507540 7.369532 4.474117 2.724560 1.742002 7.186366 7.077263 0.000000 3.818409 3.274570 4.940252 3.203771 4.624064 4.328406 5.502067 6.100994 3.718305 1.517661 6.819039 6.763561 4.366152 3.723752 7.419221 4.395794 3.116657 2.197855 6.834627 6.749181 0.962490 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:-.3168,-.8974,-.3766;.8074,-1.4613,-.9934;-1.4496,-1.6245,-.7063;-.1253,-.8704,.999;-.4808,.4957,-.9085;.1761,1.2027,-.4993;-1.4403,.8786,-.8366;-2.9049,.0051,2;3.8975,1.4914,-.65;2.5522,-1.4916,-.0076;-2.8062,1.4329,-.6917;-3.1827,.9485,.0831;1.0275,2.2078,.0863;1.971,1.8866,.1353;-3.3285,1.1423,-1.448;.7462,2.3053,1.0033;3.5232,1.3752,.2291;3.484,.4008,.357;-3.6813,.0173,1.4298;-3.72,-.8762,1.0725;3.3235,-1.3233,.5471;2.9948,-1.4461,1.4434; 1.1833028 0.5026086 0.4235700 -24.64796 -24.64529 -24.64414 -19.15117 -19.14232 -19.13737 -19.13599 -19.13509 -19.12755 -6.86059 -1.20784 -1.16207 -1.16052 -1.05653 -1.03704 -1.03213 -1.02486 -1.01687 -1.00755 -0.58803 -0.57358 -0.54572 -0.54342 -0.54237 -0.54128 -0.53554 -0.53240 -0.50862 -0.49970 -0.44632 -0.43105 -0.42882 -0.42501 -0.41293 -0.40577 -0.40422 -0.39702 -0.39061 -0.38333 -0.37285 -0.36217 -0.34028 -0.33541 -0.33284 -0.33182 -0.32685 -0.00764 0.01117 0.02772 0.03024 0.06882 0.06894 0.08234 0.10171 0.10780 0.12003 0.12444 0.13139 0.14033 0.14783 0.15130 0.15577 0.16111 0.16665 0.17309 0.17758 0.18269 0.18833 0.19840 0.20359 0.21219 0.22037 0.22370 0.22747 0.24580 0.25082 0.25555 0.26412 0.26898 0.27539 0.28262 0.28857 0.29275 0.29408 0.30445 0.31174 0.31920 0.32296 0.33156 0.33957 0.35460 0.36036 0.36938 0.37847 0.38699 0.40852 0.42442 0.42983 0.44588 0.48773 0.50062 0.50523 0.51264 0.52005 0.52410 0.53940 0.55145 0.55910 0.57192 0.59195 0.59663 0.60617 0.63365 0.63480 0.66561 0.67159 0.69148 0.75509 0.91680 0.92133 0.94403 0.95367 0.95904 0.97186 0.98008 0.98522 1.00021 1.00831 1.01610 1.02117 1.03426 1.05253 1.07893 1.08359 1.09685 1.10778 1.13194 1.16580 1.20959 1.22025 1.24272 1.26859 1.27781 1.28121 1.29352 1.31836 1.32413 1.34402 1.34673 1.35627 1.36143 1.38387 1.39042 1.40007 1.40867 1.41176 1.42657 1.43276 1.43947 1.45903 1.48472 1.50242 1.51770 1.54459 1.55992 1.57124 1.58644 1.61091 1.62617 1.63152 1.65134 1.66229 1.68929 1.70322 1.73106 1.77283 1.78157 1.81678 1.89506 1.97587 1.98709 2.00440 2.01414 2.02092 2.02477 2.02973 2.06235 2.07997 2.11276 2.17252 2.27671 2.30815 2.31937 2.33452 2.36287 2.38794 2.40876 2.41955 2.59035 2.61140 2.62947 2.65056 2.65263 2.66370 2.70855 2.74677 2.78432 2.80766 2.84263 2.89047 3.07865 3.08283 3.10476 3.11309 3.12129 3.12781 3.13789 3.15924 3.17976 3.22195 3.22923 3.28439 3.30411 3.30706 3.31433 3.31787 3.33811 3.46289 3.57566 3.64192 3.68646 3.69212 3.73015 3.77703 3.80042 3.80340 3.81361 3.82215 3.82868 3.84633 3.86860 3.87608 3.89384 3.89825 3.90555 3.93345 3.94045 3.96568 3.98142 4.10178 4.26174 4.27531 4.39004 4.64916 4.65725 4.97915 4.98860 4.99575 5.00087 5.01802 5.10622 5.34264 5.36782 5.38057 5.39720 5.41924 5.59027 5.60090 5.61816 5.65596 5.66523 5.67924 5.84015 6.30222 6.31482 6.36010 6.39884 6.41875 6.44287 6.47082 6.57869 6.63034 14.57157 49.86784 49.87835 49.89907 49.90870 49.93903 49.95899 66.82928 66.83626 66.84990 1-A. -2.1101 1.9601 2.0102 3.5122 -58.4975 -71.8247 -55.4570 4.6202 1.2506 -4.8910 3.4289 -9.8983 6.4694 4.6202 1.2506 -4.8910 -42.1709 -15.2872 10.7224 -3.2559 -9.5793 -46.2186 1.2958 5.0813 15.2327 -4.1336 -2179.5377 -772.6720 -265.7509 138.2875 38.8922 17.8197 7.5106 31.2257 -11.6077 -508.1634 -334.7537 -150.0174 -97.7975 -18.1427 -11.7542 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:-.3386,1.0052,.3651;-1.098,.6199,1.4864;-.3213,2.3904,.2189;.9823,.5165,.5105;-.9818,.4148,-.8472;-1.0861,-.6127,-.844;-.5437,.6986,-1.7296;2.1918,1.1042,-.8488;-2.0581,-3.4538,1.8273;-.306,-.6348,2.6208;.2022,1.1063,-3.0116;1.1118,1.272,-2.6675;-1.2822,-2.1029,-.9211;-1.2326,-2.5435,-.0338;-.1207,1.961,-3.3253;-.5745,-2.496,-1.4481;-1.1636,-3.3167,1.4908;-.7486,-2.6774,2.1132;2.599,1.3093,-1.7066;2.9285,2.2126,-1.6166;.0022,-1.413,3.1137;.9583,-1.4245,2.9766; 0.000000 1.408005 0.000000 1.393003 2.311772 0.000000 1.415844 2.300148 2.301259 0.000000 1.493932 2.345435 2.340018 2.389808 0.000000 2.153711 2.636373 3.276214 2.718133 1.032838 0.000000 2.126923 3.264379 2.590035 2.716561 1.025292 1.672781 0.000000 2.808164 4.063246 3.018211 1.912010 3.247570 3.700339 2.902219 0.000000 4.997741 4.199208 6.305394 5.171189 4.824668 4.019002 5.673428 6.782184 0.000000 2.789055 1.867731 3.862778 2.727396 3.685790 3.551615 4.556365 4.615301 3.412624 0.000000 3.421220 4.707350 3.515576 3.655333 2.562200 3.051775 1.538199 2.938720 7.022714 5.917231 0.000000 3.372174 4.750107 3.411172 3.269170 2.903723 3.421740 1.987194 2.121911 7.251555 5.797644 0.986454 0.000000 3.493505 3.639160 4.734151 3.746766 2.536606 1.504938 3.007889 4.728506 3.159234 3.956376 4.107594 4.491200 0.000000 3.681238 3.512344 5.023697 3.816465 3.078306 2.098967 3.723103 5.069099 2.230264 3.398330 4.924076 5.195221 0.991874 0.000000 3.818423 5.089839 3.575804 4.244610 3.045264 3.703138 2.078199 3.494976 7.721632 6.490695 0.966054 1.557664 4.862568 5.688654 0.000000 3.949898 4.312130 5.169136 3.915973 2.999990 2.042898 3.207157 4.579619 3.721124 4.482416 4.003041 4.304474 0.965998 1.560583 4.857468 0.000000 4.541617 3.937163 5.907424 4.500999 4.407142 3.573296 5.184362 6.022954 0.965495 3.033950 6.457493 6.597330 2.702655 1.710833 7.220552 3.107631 0.000000 4.096958 3.374471 5.427052 3.970567 4.287127 3.622369 5.119196 5.631979 1.548949 2.150719 6.440758 6.474091 3.133914 2.204945 7.175387 3.570135 0.984042 0.000000 3.607407 4.933340 3.661163 2.856151 3.789532 4.244788 3.201485 0.971463 7.540808 5.562810 2.736526 1.771037 5.227161 5.685307 3.231323 4.961663 6.766063 6.456816 0.000000 4.007369 5.327126 3.736599 3.345033 4.372051 4.969614 3.789598 1.536550 8.296700 6.043668 3.256173 2.299960 6.069362 6.514626 3.504383 5.871171 7.548130 7.165517 0.965734 0.000000 3.676796 2.826939 4.790668 3.385320 4.471895 4.181946 5.311762 5.179941 3.172454 0.971405 6.626195 6.470203 4.290125 3.565081 7.270535 4.723943 2.759904 1.778600 6.114695 6.639623 0.000000 3.795362 3.260119 4.878014 3.138384 4.665579 4.408549 5.376920 4.748563 3.812776 1.532516 6.544797 6.257038 4.546581 3.887727 7.234606 4.803657 3.207859 2.286621 5.665452 6.181231 0.965893 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:-.4099,-.7913,-.6438;.8368,-1.2042,-1.1515;-1.4539,-1.5071,-1.2255;-.4209,-.9726,.7603;-.5862,.6527,-.9839;.1499,1.2884,-.6362;-1.5011,1.0327,-.72;-2.1103,-.6227,1.5846;4.1509,1.2166,-.2629;2.1686,-1.5354,.1153;-2.8635,1.5577,-.236;-3.0536,.9502,.5176;1.1788,2.2843,-.1733;2.0417,1.8602,.0706;-3.5429,1.3766,-.8984;.8672,2.7231,.6289;3.5407,1.1456,.482;3.3743,.1816,.5885;-2.9453,-.2061,1.8547;-3.6108,-.9002,1.7648;2.9179,-1.5313,.7336;2.5186,-1.682,1.6001; 1.0706795 0.5355497 0.4644596 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= 2.45D-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 -8.30195353e-01 7.71168416e-01 7.90873370e-01 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 -0.005592744 -0.002297977 -0.005384380 -0.005784769 -0.002986572 0.008347456 0.002306138 0.009232886 -0.003289720 0.009159925 -0.005456133 0.000961130 -0.000625072 -0.000659317 -0.001124550 0.000418304 0.004591074 0.000899012 -0.000683763 -0.000698581 0.004100746 0.001381697 -0.003209350 0.001811328 -0.003480176 -0.000821888 0.000320739 -0.001491010 0.005597483 -0.003177890 0.000046845 -0.000882900 -0.002563932 0.000865909 0.000123729 -0.000070380 -0.001197213 -0.002332781 -0.000940252 0.000132738 -0.000168821 -0.000398987 -0.001543529 0.001953968 -0.001328870 0.002014587 -0.001076713 -0.001213005 0.000826705 -0.001967376 -0.000363929 0.000584334 0.000850723 0.001580425 0.000383079 -0.000242826 -0.002672196 -0.000163224 0.003589644 0.001920060 -0.001658207 -0.002373363 0.001956564 0.004099446 -0.000764911 0.000630631 0.009232886 0.003016355 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.588308070127 -783.588308620741 -0.000000550613 -783.588308615347 0.000000005394 -783.588308631329 -0.000000015982 -783.588308631390 -0.000000000061 -783.588308631398 -0.000000000009 -783.588308631 6 7.810572099155e+02 -3.186291639250e+03 9.579644698231e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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) PT45044S Fri Sep 30 03:35:43 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 0.938156 -0.436860 -0.420624 -0.397069 -0.930683 0.588973 0.586359 0.305304 0.320475 0.334894 -0.767617 0.452529 -0.781658 0.489205 0.330746 0.322578 -0.763403 0.446025 -0.586296 0.304993 -0.641586 0.305559 -0.00000 -24.65861 -24.65532 -24.65119 -19.16678 -19.13821 -19.13588 -19.13506 -19.13307 -19.12677 -6.87434 -1.21296 -1.17021 -1.16644 -1.06703 -1.03094 -1.02738 -1.02097 -1.01576 -1.00676 -0.59821 -0.58550 -0.54948 -0.54550 -0.54321 -0.54048 -0.53338 -0.53101 -0.51190 -0.50410 -0.44621 -0.43469 -0.42996 -0.42765 -0.41169 -0.41127 -0.40373 -0.39974 -0.39422 -0.38427 -0.38086 -0.37200 -0.34158 -0.33559 -0.33081 -0.33008 -0.32634 -0.00631 0.01444 0.02749 0.03122 0.06980 0.07054 0.08226 0.09735 0.11173 0.11895 0.12575 0.13281 0.14359 0.14500 0.15501 0.15658 0.16393 0.17252 0.17484 0.17992 0.18896 0.19048 0.19593 0.20506 0.20841 0.21828 0.22228 0.23526 0.23891 0.24385 0.25372 0.26354 0.26618 0.27140 0.27422 0.27638 0.28759 0.29353 0.30008 0.30607 0.31121 0.31593 0.32156 0.33722 0.34769 0.34896 0.37040 0.37590 0.39802 0.41336 0.42031 0.43058 0.46505 0.48739 0.49096 0.49969 0.50492 0.51741 0.52455 0.52826 0.54236 0.55250 0.56847 0.57624 0.59929 0.60937 0.62708 0.64762 0.66527 0.67113 0.68039 0.76151 0.91655 0.92474 0.94404 0.94956 0.96141 0.97593 0.98350 0.99082 1.00333 1.00891 1.01863 1.02904 1.03123 1.07207 1.08292 1.09329 1.09634 1.10407 1.12101 1.16941 1.22240 1.22834 1.24232 1.24806 1.25746 1.28270 1.29908 1.31004 1.31857 1.32945 1.34004 1.35017 1.36410 1.37818 1.38170 1.38837 1.39264 1.39893 1.40713 1.42691 1.44539 1.45662 1.46856 1.49463 1.51014 1.52429 1.55757 1.56797 1.58707 1.59709 1.61925 1.62212 1.63495 1.65629 1.70104 1.71562 1.72304 1.76707 1.77757 1.82531 1.88151 1.93575 1.98974 2.01053 2.01706 2.02176 2.02334 2.02679 2.05923 2.10026 2.18892 2.21758 2.26671 2.28364 2.31709 2.33818 2.35769 2.37605 2.39792 2.42243 2.56832 2.59955 2.60172 2.61967 2.65242 2.69737 2.70200 2.72850 2.74763 2.77655 2.82022 2.87269 3.07745 3.08633 3.09580 3.10500 3.11209 3.12342 3.13851 3.15511 3.16984 3.21052 3.22694 3.26655 3.29039 3.29756 3.31140 3.32404 3.33657 3.45344 3.60541 3.65813 3.68923 3.69589 3.72484 3.77099 3.77914 3.79310 3.80229 3.81159 3.82423 3.84169 3.87152 3.87868 3.88956 3.89300 3.90303 3.91262 3.92148 3.95011 3.96614 4.08052 4.23301 4.25709 4.37544 4.63491 4.64859 4.97920 4.99199 4.99427 5.00260 5.01278 5.08088 5.34103 5.36644 5.37534 5.40011 5.41114 5.54381 5.61339 5.62481 5.64836 5.65748 5.65940 5.77373 6.30078 6.32347 6.36232 6.39161 6.41573 6.45448 6.51050 6.60479 6.64346 14.53845 49.86299 49.87325 49.88456 49.89805 49.92405 49.95126 66.81854 66.83027 66.84922 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 0.901941 -0.405596 -0.398951 -0.394730 -0.887168 0.597158 0.577062 0.308421 0.320235 0.338143 -0.748525 0.434698 -0.765236 0.460881 0.332623 0.324638 -0.755428 0.437875 -0.641922 0.317636 -0.664653 0.310896 -0.00000 -1.13416176e+00 8.04750943e-01 7.11294504e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8828 2.0455 1.8079 3.9702 -47.1209 -66.6698 -65.5458 4.8640 0.0572 -7.2883 12.6580 -6.8910 -5.7670 4.8640 0.0572 -7.2883 -80.2098 -2.0971 -0.3617 -6.2959 1.2865 -31.7035 8.4190 -4.8712 19.7669 10.0830 -1414.3349 -729.8645 -420.0355 123.7159 -98.7365 35.4910 17.4938 49.6673 -27.0158 -463.7435 -356.6870 -171.5357 -105.9444 -4.2109 -11.4524 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5883086 4.514E-9 1.588E-5 0.4662462,1.9443869,-2.4106331,6.5904266,0.8651176,-7.7429076 C01 [X(B1F3H12O6)] 0.7987454 -0.0113167 -1.3422983 -0.000000265 -0.000047061 0.000006347 -0.000005732 0.000007302 -0.000011225 -0.000003436 0.000029672 0.000020411 0.000005156 -0.000000042 -0.000001940 0.000001442 0.000024884 0.000013478 -0.000000545 0.000000095 -0.000005135 -0.000020792 -0.000005378 0.000023552 0.000004481 0.000007839 -0.000005646 0.000009818 -0.000017704 -0.000005727 0.000024621 -0.000032359 -0.000000792 -0.000012484 0.000026231 -0.000006215 0.000008536 0.000019826 0.000012014 0.000025394 0.000014494 0.000018795 -0.000012366 -0.000021535 -0.000000727 -0.000019012 0.000012552 0.000008769 -0.000010388 0.000014833 -0.000006524 -0.000017604 -0.000006337 -0.000021007 0.000032443 0.000003284 -0.000018578 -0.000017803 -0.000002974 0.000000911 -0.000014322 0.000010873 -0.000005760 0.000001278 -0.000019695 0.000004389 0.000021581 -0.000018799 -0.000019392 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:-.3386,1.0052,.3651;-1.098,.6199,1.4864;-.3213,2.3904,.2189;.9823,.5165,.5105;-.9818,.4148,-.8472;-1.0861,-.6127,-.844;-.5437,.6986,-1.7296;2.1918,1.1042,-.8488;-2.0581,-3.4538,1.8273;-.306,-.6348,2.6208;.2022,1.1063,-3.0116;1.1118,1.272,-2.6675;-1.2822,-2.1029,-.9211;-1.2325,-2.5435,-.0338;-.1207,1.961,-3.3253;-.5745,-2.496,-1.4481;-1.1636,-3.3167,1.4908;-.7486,-2.6774,2.1132;2.599,1.3093,-1.7066;2.9285,2.2126,-1.6166;.0022,-1.413,3.1137;.9583,-1.4245,2.9766; Gaussian 16 GINC-CIBELES2-327 LAMSABHI Optimization 6Agua-BF3 CONF86 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:-.3386,1.0052,.3651;-1.098,.6199,1.4864;-.3213,2.3904,.2189;.9823,.5165,.5105;-.9818,.4148,-.8472;-1.0861,-.6127,-.844;-.5437,.6986,-1.7296;2.1918,1.1042,-.8488;-2.0581,-3.4538,1.8273;-.306,-.6348,2.6208;.2022,1.1063,-3.0116;1.1118,1.272,-2.6675;-1.2822,-2.1029,-.9211;-1.2326,-2.5435,-.0338;-.1207,1.961,-3.3253;-.5745,-2.496,-1.4481;-1.1636,-3.3167,1.4908;-.7486,-2.6774,2.1132;2.599,1.3093,-1.7066;2.9285,2.2126,-1.6166;.0022,-1.413,3.1137;.9583,-1.4245,2.9766; Optimization 6Agua-BF3 CONF86 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/CONF86/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 1.408 1.393 1.4158 1.4939 1.0328 1.0253 1.5049 1.5382 0.9715 0.9655 0.9714 0.9865 0.9661 1.771 0.9919 0.966 1.7108 0.984 1.7786 0.9657 0.9659 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 22 111.2439 109.0841 107.8103 110.0248 108.2496 110.4022 115.7334 113.8922 108.7338 101.5918 110.064 105.8317 112.8024 109.6022 105.697 109.7243 105.2162 106.6811 97.0477 104.9674 110.9055 98.6307 104.5687 109.2411 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 1 1 1 10 3 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 183.4055 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.8792 167.2917 180.6137 174.6936 179.0253 176.098 172.4916 179.5705 180.5113 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 -57.4121 175.4701 -177.8544 55.0278 61.6587 -65.4591 26.6772 -84.7884 -102.5672 145.9671 19.0625 -99.1499 149.3282 31.1158 -2.8224 -110.3479 110.1966 2.671 97.4275 -16.0892 -142.5688 103.9144 -87.7429 164.207 27.8222 -80.2279 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00015 0.00112 0.00152 0.00284 0.00541 0.00617 0.00741 0.00768 0.00841 0.01003 0.01090 0.01152 0.01235 0.01329 0.01402 0.01691 0.01963 0.02070 0.02175 0.02218 0.02355 0.02515 0.02933 0.03142 0.03171 0.03403 0.04028 0.04295 0.05450 0.05975 0.07040 0.07269 0.07647 0.07919 0.08457 0.09066 0.09403 0.11070 0.13203 0.14589 0.18393 0.19515 0.27189 0.28784 0.33092 0.34542 0.35235 0.39532 0.43591 0.45349 0.46339 0.49382 0.49457 0.52382 0.52384 0.52430 0.52556 0.52560 0.72266 1.59218 Angle between quadratic step and forces= 85.78 degrees. 1 2 3 0.01144429 0.00022091 0.00000002 0.00006281 0.00000227 0.00000227 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 2.66074 2.63239 2.67556 2.82312 1.95178 1.93752 2.84392 2.90678 1.83580 1.82452 1.83569 1.86413 1.82558 3.34677 1.87437 1.82547 3.23301 1.85957 3.36107 1.82497 1.82527 1.94157 1.90388 1.88164 1.92030 1.88931 1.92688 2.01993 1.98779 1.89776 1.77311 1.92098 1.84711 1.96877 1.91292 1.84476 1.91505 1.83637 1.86194 1.69380 1.83203 1.93567 1.72143 1.82507 1.90662 3.20103 3.12203 2.91979 3.15230 3.04898 3.12458 3.07349 3.01055 3.13410 3.15052 -1.00203 3.06253 -3.10414 0.96042 1.07615 -1.14248 0.46561 -1.47984 -1.79014 2.54761 0.33270 -1.73049 2.60627 0.54307 -0.04926 -1.92594 1.92329 0.04662 1.70043 -0.28081 -2.48830 1.81365 -1.53140 2.86595 0.48559 -1.40024 -0.00001 0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00003 -0.00000 0.00001 0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00000 0.00000 0.00012 -0.00001 -0.00005 -0.00001 0.00001 0.00003 0.00001 -0.00000 -0.00002 -0.00001 -0.00000 -0.00001 0.00008 0.00001 0.00001 0.00008 0.00004 -0.00001 -0.00001 -0.00000 0.00005 0.00004 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00004 0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00012 -0.00000 -0.00005 0.00015 -0.00017 -0.00068 0.00074 -0.00001 0.00003 -0.00003 0.00007 -0.00001 -0.00071 0.00011 -0.00002 -0.00101 0.00005 0.00031 0.00000 0.00003 -0.00002 0.00004 -0.00006 0.00004 0.00006 -0.00005 -0.00027 0.00019 -0.00017 -0.00042 0.00033 0.00006 0.00131 0.00037 0.00032 0.00157 -0.00030 -0.00350 0.00049 0.00001 -0.00120 -0.00142 -0.00012 0.00017 0.00031 0.00051 0.00009 -0.00224 -0.00014 0.00007 -0.00039 0.00023 0.00105 -0.00200 -0.00080 -0.00049 -0.00076 -0.00046 -0.00082 -0.00051 0.00146 0.00141 0.00198 0.00192 0.01701 0.01532 0.01686 0.01517 -0.00101 -0.00107 -0.00083 -0.00089 -0.02658 -0.02505 -0.02595 -0.02441 0.01628 0.01689 0.01561 0.01622 -0.00008 0.00012 -0.00000 -0.00005 0.00015 -0.00017 -0.00068 0.00074 -0.00001 0.00003 -0.00003 0.00007 -0.00001 -0.00071 0.00011 -0.00002 -0.00101 0.00005 0.00031 0.00000 0.00003 -0.00002 0.00004 -0.00006 0.00004 0.00006 -0.00005 -0.00027 0.00019 -0.00017 -0.00042 0.00033 0.00006 0.00131 0.00037 0.00031 0.00156 -0.00030 -0.00350 0.00049 0.00001 -0.00120 -0.00142 -0.00012 0.00017 0.00031 0.00051 0.00009 -0.00223 -0.00014 0.00007 -0.00039 0.00023 0.00106 -0.00200 -0.00080 -0.00049 -0.00076 -0.00046 -0.00082 -0.00051 0.00146 0.00141 0.00198 0.00192 0.01701 0.01532 0.01686 0.01517 -0.00101 -0.00107 -0.00083 -0.00089 -0.02659 -0.02504 -0.02595 -0.02441 0.01627 0.01688 0.01562 0.01623 2.66066 2.63251 2.67555 2.82307 1.95193 1.93735 2.84324 2.90752 1.83578 1.82455 1.83566 1.86420 1.82556 3.34607 1.87448 1.82546 3.23199 1.85962 3.36137 1.82497 1.82530 1.94155 1.90391 1.88158 1.92033 1.88937 1.92684 2.01966 1.98799 1.89760 1.77270 1.92131 1.84717 1.97008 1.91329 1.84508 1.91661 1.83607 1.85844 1.69429 1.83204 1.93446 1.72001 1.82495 1.90679 3.20134 3.12254 2.91988 3.15007 3.04884 3.12465 3.07310 3.01077 3.13515 3.14852 -1.00283 3.06204 -3.10491 0.95996 1.07533 -1.14298 0.46706 -1.47843 -1.78816 2.54953 0.34971 -1.71517 2.62313 0.55825 -0.05027 -1.92700 1.92247 0.04573 1.67384 -0.30585 -2.51425 1.78924 -1.51513 2.88284 0.50121 -1.38401 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000025 0.041685 0.011462 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.720438e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 663.6911271121 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) -0.0203745636 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.408005 0.000000 1.393003 2.311772 0.000000 1.415844 2.300148 2.301259 0.000000 1.493932 2.345435 2.340018 2.389808 0.000000 2.153711 2.636373 3.276214 2.718133 1.032838 0.000000 2.126923 3.264379 2.590035 2.716561 1.025292 1.672781 0.000000 2.808164 4.063246 3.018211 1.912010 3.247570 3.700339 2.902219 0.000000 4.997741 4.199208 6.305394 5.171189 4.824668 4.019002 5.673428 6.782184 0.000000 2.789055 1.867731 3.862778 2.727396 3.685790 3.551615 4.556365 4.615301 3.412624 0.000000 3.421220 4.707350 3.515576 3.655333 2.562200 3.051775 1.538199 2.938720 7.022714 5.917231 0.000000 3.372174 4.750107 3.411172 3.269170 2.903723 3.421740 1.987194 2.121911 7.251555 5.797644 0.986454 0.000000 3.493505 3.639160 4.734151 3.746766 2.536606 1.504938 3.007889 4.728506 3.159234 3.956376 4.107594 4.491200 0.000000 3.681238 3.512344 5.023697 3.816465 3.078306 2.098967 3.723103 5.069099 2.230264 3.398330 4.924076 5.195221 0.991874 0.000000 3.818423 5.089839 3.575804 4.244610 3.045264 3.703138 2.078199 3.494976 7.721632 6.490695 0.966054 1.557664 4.862568 5.688654 0.000000 3.949898 4.312130 5.169136 3.915973 2.999990 2.042898 3.207157 4.579619 3.721124 4.482416 4.003041 4.304474 0.965998 1.560583 4.857468 0.000000 4.541617 3.937163 5.907424 4.500999 4.407142 3.573296 5.184362 6.022954 0.965495 3.033950 6.457493 6.597330 2.702655 1.710833 7.220552 3.107631 0.000000 4.096958 3.374471 5.427052 3.970567 4.287127 3.622369 5.119196 5.631979 1.548949 2.150719 6.440758 6.474091 3.133914 2.204945 7.175387 3.570135 0.984042 0.000000 3.607407 4.933340 3.661163 2.856151 3.789532 4.244788 3.201485 0.971463 7.540808 5.562810 2.736526 1.771037 5.227161 5.685307 3.231323 4.961663 6.766063 6.456816 0.000000 4.007369 5.327126 3.736599 3.345033 4.372051 4.969614 3.789598 1.536550 8.296700 6.043668 3.256173 2.299960 6.069362 6.514626 3.504383 5.871171 7.548130 7.165517 0.965734 0.000000 3.676796 2.826939 4.790668 3.385320 4.471895 4.181946 5.311762 5.179941 3.172454 0.971405 6.626195 6.470203 4.290125 3.565081 7.270535 4.723943 2.759904 1.778600 6.114695 6.639623 0.000000 3.795362 3.260119 4.878014 3.138384 4.665579 4.408549 5.376920 4.748563 3.812776 1.532516 6.544797 6.257038 4.546581 3.887727 7.234606 4.803657 3.207859 2.286621 5.665452 6.181231 0.965893 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:-.4099,-.7913,-.6438;.8368,-1.2042,-1.1515;-1.4539,-1.5071,-1.2255;-.4209,-.9726,.7603;-.5862,.6527,-.9839;.1499,1.2884,-.6362;-1.5011,1.0327,-.72;-2.1103,-.6227,1.5846;4.1509,1.2166,-.2629;2.1686,-1.5354,.1153;-2.8635,1.5577,-.236;-3.0536,.9502,.5176;1.1788,2.2843,-.1733;2.0417,1.8602,.0706;-3.5429,1.3766,-.8984;.8672,2.7231,.6289;3.5407,1.1456,.482;3.3743,.1816,.5885;-2.9453,-.2061,1.8547;-3.6108,-.9002,1.7648;2.9179,-1.5313,.7336;2.5186,-1.682,1.6001; 1.0706795 0.5355497 0.4644596 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= 2.45D-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 -783.588308631412 -783.588308631 1 7.810572083779e+02 -3.186291637636e+03 9.579644697473e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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= 1415577600 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= 3.11D+01 9.47D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 1.75D+00 1.40D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 2.50D-02 1.97D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 7.61D-05 8.74D-04. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 1.47D-07 3.59D-05. 46 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 1.97D-10 1.43D-06. 6 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 1.82D-13 3.40D-08. 2 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 2.11D-16 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 384 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.110 0.114 80.025 0.304 -1.080 77.003 81.188 0.417 74.405 -0.036 -0.576 74.141 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6473.900S Fri Sep 30 03:49:20 2022 -24.65861 -24.65532 -24.65119 -19.16678 -19.13821 -19.13588 -19.13506 -19.13307 -19.12677 -6.87434 -1.21296 -1.17021 -1.16644 -1.06703 -1.03094 -1.02738 -1.02097 -1.01576 -1.00676 -0.59821 -0.58550 -0.54948 -0.54550 -0.54321 -0.54048 -0.53338 -0.53101 -0.51190 -0.50410 -0.44621 -0.43469 -0.42996 -0.42765 -0.41169 -0.41127 -0.40373 -0.39974 -0.39422 -0.38427 -0.38086 -0.37200 -0.34158 -0.33559 -0.33081 -0.33008 -0.32634 -0.00631 0.01444 0.02749 0.03122 0.06980 0.07054 0.08226 0.09735 0.11173 0.11895 0.12575 0.13281 0.14359 0.14500 0.15501 0.15658 0.16393 0.17252 0.17484 0.17992 0.18896 0.19048 0.19593 0.20506 0.20841 0.21828 0.22228 0.23526 0.23891 0.24385 0.25372 0.26354 0.26618 0.27140 0.27422 0.27638 0.28759 0.29353 0.30008 0.30607 0.31121 0.31593 0.32156 0.33722 0.34769 0.34896 0.37040 0.37590 0.39802 0.41336 0.42031 0.43058 0.46505 0.48739 0.49096 0.49969 0.50492 0.51741 0.52455 0.52826 0.54236 0.55250 0.56847 0.57624 0.59929 0.60937 0.62708 0.64762 0.66527 0.67113 0.68039 0.76151 0.91655 0.92474 0.94404 0.94956 0.96141 0.97593 0.98350 0.99082 1.00333 1.00891 1.01863 1.02904 1.03123 1.07207 1.08292 1.09329 1.09634 1.10407 1.12101 1.16941 1.22240 1.22834 1.24232 1.24806 1.25746 1.28270 1.29908 1.31004 1.31857 1.32945 1.34004 1.35017 1.36410 1.37818 1.38170 1.38837 1.39264 1.39893 1.40713 1.42691 1.44539 1.45662 1.46856 1.49463 1.51014 1.52429 1.55757 1.56797 1.58707 1.59709 1.61925 1.62212 1.63495 1.65629 1.70104 1.71562 1.72304 1.76707 1.77757 1.82531 1.88151 1.93575 1.98974 2.01053 2.01706 2.02176 2.02334 2.02679 2.05923 2.10026 2.18892 2.21758 2.26671 2.28364 2.31709 2.33818 2.35769 2.37605 2.39792 2.42243 2.56832 2.59955 2.60172 2.61967 2.65242 2.69737 2.70200 2.72850 2.74763 2.77655 2.82022 2.87269 3.07745 3.08633 3.09580 3.10500 3.11209 3.12342 3.13851 3.15511 3.16984 3.21052 3.22694 3.26655 3.29039 3.29756 3.31140 3.32404 3.33657 3.45344 3.60541 3.65813 3.68923 3.69589 3.72484 3.77099 3.77914 3.79310 3.80229 3.81159 3.82423 3.84169 3.87152 3.87868 3.88956 3.89300 3.90303 3.91262 3.92148 3.95011 3.96614 4.08052 4.23301 4.25709 4.37544 4.63491 4.64859 4.97920 4.99199 4.99427 5.00260 5.01278 5.08088 5.34103 5.36644 5.37534 5.40011 5.41114 5.54381 5.61339 5.62481 5.64836 5.65748 5.65940 5.77373 6.30078 6.32347 6.36232 6.39161 6.41573 6.45448 6.51050 6.60479 6.64346 14.53845 49.86299 49.87325 49.88456 49.89805 49.92405 49.95126 66.81854 66.83027 66.84922 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 0.901941 -0.405596 -0.398951 -0.394730 -0.887168 0.597158 0.577062 0.308421 0.320235 0.338143 -0.748525 0.434698 -0.765236 0.460881 0.332623 0.324638 -0.755428 0.437875 -0.641922 0.317636 -0.664653 0.310896 -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 0.901941 -0.405596 -0.398951 -0.394730 0.287052 0.018796 0.020284 0.002682 -0.015864 -0.015614 -0.00000 -1.13416165e+00 8.04750991e-01 7.11294486e-01 8.61100199e+01 1.14423090e-01 8.00246539e+01 3.04496412e-01 -1.07977311e+00 7.70030633e+01 -0.0009 -0.0008 -0.0006 11.7734 15.4497 18.3544 20.5582 32.4010 37.6115 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) 0 1-A -783.5883086 9.132E-10 1.588E-5 0.1595255 0.1786258 -783.4096828 -783.4087386 -783.4774023 0.466248,1.9443846,-2.4106326,6.5904267,0.8651182,-7.742907 C01 [X(B1F3H12O6)] 0.7987453 -0.0113168 -1.3422982 2.2971295 0.0836112 -0.0072229 -0.0310027 2.3018081 0.0754018 0.0453088 0.0407371 2.4157668 -0.7881101 -0.0647714 0.2620499 -0.0608488 -0.7175371 0.232097 0.2627667 0.2450089 -1.1737142 -0.5848295 -0.0307273 -0.0012682 0.0058724 -1.3018508 0.0322925 -0.0036079 0.044201 -0.6142116 -1.2887319 0.1365714 -0.0035423 0.172661 -0.6631522 0.0516555 -0.0104922 0.0404933 -0.7052102 -0.8975408 -0.2803117 0.0202696 -0.28997 -1.506289 -0.0359659 0.0333398 -0.0074862 -1.5409366 0.4419087 0.1748833 0.0075093 0.21465 1.7521243 0.017169 0.0067068 0.0148323 0.3168561 0.6291487 0.1565869 -0.4705943 0.1529225 0.4808044 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0.2332531 0.2139703 0.717641 0.2259846 0.1967795 0.209323 0.5522401 -1.0965192 -0.0060275 -0.0912808 -0.0032438 -0.6950423 0.1129413 -0.1075076 0.1199214 -0.8154613 0.4333507 -0.0157647 0.0101234 -0.0234711 0.3363949 -0.0314625 -0.0110882 -0.0766128 0.3615013 -0.7577816 0.0018397 -0.1862858 -0.0007738 -0.9411567 -0.1454297 -0.1624906 -0.1365899 -0.9239819 0.3296626 -0.0176642 0.0326232 -0.0626311 0.376658 0.0341284 0.055442 0.0305171 0.4083189 78.6043208|2.8997909|82.0046261|-0.4213898|-3.1083824|82.5287901 -0.000000247 -0.000047113 0.000006340 -0.000005733 0.000007305 -0.000011226 -0.000003437 0.000029697 0.000020409 0.000005132 -0.000000029 -0.000001945 0.000001460 0.000024876 0.000013482 -0.000000549 0.000000120 -0.000005136 -0.000020802 -0.000005382 0.000023568 0.000004479 0.000007838 -0.000005643 0.000009801 -0.000017705 -0.000005723 0.000024616 -0.000032351 -0.000000798 -0.000012478 0.000026244 -0.000006217 0.000008527 0.000019825 0.000012009 0.000025412 0.000014477 0.000018813 -0.000012369 -0.000021523 -0.000000758 -0.000019007 0.000012542 0.000008770 -0.000010401 0.000014837 -0.000006514 -0.000017592 -0.000006348 -0.000021010 0.000032450 0.000003296 -0.000018573 -0.000017801 -0.000002974 0.000000909 -0.000014321 0.000010874 -0.000005759 0.000001272 -0.000019703 0.000004396 0.000021590 -0.000018802 -0.000019395 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:-.3386,1.0052,.3651;-1.098,.6199,1.4864;-.3213,2.3904,.2189;.9823,.5165,.5105;-.9818,.4148,-.8472;-1.0861,-.6127,-.844;-.5437,.6986,-1.7296;2.1918,1.1042,-.8488;-2.0581,-3.4538,1.8273;-.306,-.6348,2.6208;.2022,1.1063,-3.0116;1.1118,1.272,-2.6675;-1.2822,-2.1029,-.9211;-1.2325,-2.5435,-.0338;-.1207,1.961,-3.3253;-.5745,-2.496,-1.4481;-1.1636,-3.3167,1.4908;-.7486,-2.6774,2.1132;2.599,1.3093,-1.7066;2.9285,2.2126,-1.6166;.0022,-1.413,3.1137;.9583,-1.4245,2.9766; Gaussian 16 30-Sep-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:-.3386,1.0052,.3651;-1.098,.6199,1.4864;-.3213,2.3904,.2189;.9823,.5165,.5105;-.9818,.4148,-.8472;-1.0861,-.6127,-.844;-.5437,.6986,-1.7296;2.1918,1.1042,-.8488;-2.0581,-3.4538,1.8273;-.306,-.6348,2.6208;.2022,1.1063,-3.0116;1.1118,1.272,-2.6675;-1.2822,-2.1029,-.9211;-1.2326,-2.5435,-.0338;-.1207,1.961,-3.3253;-.5745,-2.496,-1.4481;-1.1636,-3.3167,1.4908;-.7486,-2.6774,2.1132;2.599,1.3093,-1.7066;2.9285,2.2126,-1.6166;.0022,-1.413,3.1137;.9583,-1.4245,2.9766; 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 CONF86 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 46 663.6911271121 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) -0.0203745636 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.408005 0.000000 1.393003 2.311772 0.000000 1.415844 2.300148 2.301259 0.000000 1.493932 2.345435 2.340018 2.389808 0.000000 2.153711 2.636373 3.276214 2.718133 1.032838 0.000000 2.126923 3.264379 2.590035 2.716561 1.025292 1.672781 0.000000 2.808164 4.063246 3.018211 1.912010 3.247570 3.700339 2.902219 0.000000 4.997741 4.199208 6.305394 5.171189 4.824668 4.019002 5.673428 6.782184 0.000000 2.789055 1.867731 3.862778 2.727396 3.685790 3.551615 4.556365 4.615301 3.412624 0.000000 3.421220 4.707350 3.515576 3.655333 2.562200 3.051775 1.538199 2.938720 7.022714 5.917231 0.000000 3.372174 4.750107 3.411172 3.269170 2.903723 3.421740 1.987194 2.121911 7.251555 5.797644 0.986454 0.000000 3.493505 3.639160 4.734151 3.746766 2.536606 1.504938 3.007889 4.728506 3.159234 3.956376 4.107594 4.491200 0.000000 3.681238 3.512344 5.023697 3.816465 3.078306 2.098967 3.723103 5.069099 2.230264 3.398330 4.924076 5.195221 0.991874 0.000000 3.818423 5.089839 3.575804 4.244610 3.045264 3.703138 2.078199 3.494976 7.721632 6.490695 0.966054 1.557664 4.862568 5.688654 0.000000 3.949898 4.312130 5.169136 3.915973 2.999990 2.042898 3.207157 4.579619 3.721124 4.482416 4.003041 4.304474 0.965998 1.560583 4.857468 0.000000 4.541617 3.937163 5.907424 4.500999 4.407142 3.573296 5.184362 6.022954 0.965495 3.033950 6.457493 6.597330 2.702655 1.710833 7.220552 3.107631 0.000000 4.096958 3.374471 5.427052 3.970567 4.287127 3.622369 5.119196 5.631979 1.548949 2.150719 6.440758 6.474091 3.133914 2.204945 7.175387 3.570135 0.984042 0.000000 3.607407 4.933340 3.661163 2.856151 3.789532 4.244788 3.201485 0.971463 7.540808 5.562810 2.736526 1.771037 5.227161 5.685307 3.231323 4.961663 6.766063 6.456816 0.000000 4.007369 5.327126 3.736599 3.345033 4.372051 4.969614 3.789598 1.536550 8.296700 6.043668 3.256173 2.299960 6.069362 6.514626 3.504383 5.871171 7.548130 7.165517 0.965734 0.000000 3.676796 2.826939 4.790668 3.385320 4.471895 4.181946 5.311762 5.179941 3.172454 0.971405 6.626195 6.470203 4.290125 3.565081 7.270535 4.723943 2.759904 1.778600 6.114695 6.639623 0.000000 3.795362 3.260119 4.878014 3.138384 4.665579 4.408549 5.376920 4.748563 3.812776 1.532516 6.544797 6.257038 4.546581 3.887727 7.234606 4.803657 3.207859 2.286621 5.665452 6.181231 0.965893 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:-.4099,-.7913,-.6438;.8368,-1.2042,-1.1515;-1.4539,-1.5071,-1.2255;-.4209,-.9726,.7603;-.5862,.6527,-.9839;.1499,1.2884,-.6362;-1.5011,1.0327,-.72;-2.1103,-.6227,1.5846;4.1509,1.2166,-.2629;2.1686,-1.5354,.1153;-2.8635,1.5577,-.236;-3.0536,.9502,.5176;1.1788,2.2843,-.1733;2.0417,1.8602,.0706;-3.5429,1.3766,-.8984;.8672,2.7231,.6289;3.5407,1.1456,.482;3.3743,.1816,.5885;-2.9453,-.2061,1.8547;-3.6108,-.9002,1.7648;2.9179,-1.5313,.7336;2.5186,-1.682,1.6001; 1.0706795 0.5355497 0.4644596 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= 2.45D-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 -783.588308631400 -783.588308631 1 7.810572102890e+02 -3.186291637842e+03 9.579644680419e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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. PT116.800S Fri Sep 30 03:49:35 2022 -24.65861 -24.65532 -24.65119 -19.16678 -19.13821 -19.13588 -19.13506 -19.13307 -19.12677 -6.87434 -1.21296 -1.17021 -1.16644 -1.06703 -1.03094 -1.02738 -1.02097 -1.01576 -1.00676 -0.59821 -0.58550 -0.54948 -0.54550 -0.54321 -0.54048 -0.53338 -0.53101 -0.51190 -0.50410 -0.44621 -0.43469 -0.42996 -0.42765 -0.41169 -0.41127 -0.40373 -0.39974 -0.39422 -0.38427 -0.38086 -0.37200 -0.34158 -0.33559 -0.33081 -0.33008 -0.32634 -0.00631 0.01444 0.02749 0.03122 0.06980 0.07054 0.08226 0.09735 0.11173 0.11895 0.12575 0.13281 0.14359 0.14500 0.15501 0.15658 0.16393 0.17252 0.17484 0.17992 0.18896 0.19048 0.19593 0.20506 0.20841 0.21828 0.22228 0.23526 0.23891 0.24385 0.25372 0.26354 0.26618 0.27140 0.27422 0.27638 0.28759 0.29353 0.30008 0.30607 0.31121 0.31593 0.32156 0.33722 0.34769 0.34896 0.37040 0.37590 0.39802 0.41336 0.42031 0.43058 0.46505 0.48739 0.49096 0.49969 0.50492 0.51741 0.52455 0.52826 0.54236 0.55250 0.56847 0.57624 0.59929 0.60937 0.62708 0.64762 0.66527 0.67113 0.68039 0.76151 0.91655 0.92474 0.94404 0.94956 0.96141 0.97593 0.98350 0.99082 1.00333 1.00891 1.01863 1.02904 1.03123 1.07207 1.08292 1.09329 1.09634 1.10407 1.12101 1.16941 1.22240 1.22834 1.24232 1.24806 1.25746 1.28270 1.29908 1.31004 1.31857 1.32945 1.34004 1.35017 1.36410 1.37818 1.38170 1.38837 1.39264 1.39893 1.40713 1.42691 1.44539 1.45662 1.46856 1.49463 1.51014 1.52429 1.55757 1.56797 1.58707 1.59709 1.61925 1.62212 1.63495 1.65629 1.70104 1.71562 1.72304 1.76707 1.77757 1.82531 1.88151 1.93575 1.98974 2.01053 2.01706 2.02176 2.02334 2.02679 2.05923 2.10026 2.18892 2.21758 2.26671 2.28364 2.31709 2.33818 2.35769 2.37605 2.39792 2.42243 2.56832 2.59955 2.60172 2.61967 2.65242 2.69737 2.70200 2.72850 2.74763 2.77655 2.82022 2.87269 3.07745 3.08633 3.09580 3.10500 3.11209 3.12342 3.13851 3.15511 3.16984 3.21052 3.22694 3.26655 3.29039 3.29756 3.31140 3.32404 3.33657 3.45344 3.60541 3.65813 3.68923 3.69589 3.72484 3.77099 3.77914 3.79310 3.80229 3.81159 3.82423 3.84169 3.87152 3.87868 3.88956 3.89300 3.90303 3.91262 3.92148 3.95011 3.96614 4.08052 4.23301 4.25709 4.37544 4.63491 4.64859 4.97920 4.99199 4.99427 5.00260 5.01278 5.08088 5.34103 5.36644 5.37534 5.40011 5.41114 5.54381 5.61339 5.62481 5.64836 5.65748 5.65940 5.77373 6.30078 6.32347 6.36232 6.39161 6.41573 6.45448 6.51050 6.60479 6.64346 14.53845 49.86299 49.87325 49.88456 49.89805 49.92405 49.95126 66.81854 66.83027 66.84922 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 0.901941 -0.405596 -0.398951 -0.394730 -0.887168 0.597158 0.577062 0.308421 0.320234 0.338143 -0.748525 0.434698 -0.765236 0.460881 0.332623 0.324638 -0.755428 0.437875 -0.641922 0.317636 -0.664653 0.310896 0.00000 -2.8828 2.0455 1.8079 3.9702 -47.1209 -66.6698 -65.5458 4.8640 0.0572 -7.2883 12.6580 -6.8910 -5.7670 4.8640 0.0572 -7.2883 -80.2098 -2.0971 -0.3617 -6.2959 1.2865 -31.7035 8.4190 -4.8712 19.7669 10.0830 -1414.3350 -729.8645 -420.0355 123.7159 -98.7365 35.4910 17.4938 49.6673 -27.0158 -463.7435 -356.6870 -171.5357 -105.9443 -4.2109 -11.4524 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-327 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF86 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5883086 RMSD=1.161e-09 Dipole=0.7987454,-0.0113166,-1.3422982 Quadrupole=0.4662459,1.9443875,-2.4106334,6.5904263,0.8651173,-7.7429077 PG=C01 [X(B1F3H12O6)] 0 -0.3385659823 1.0051906286 0.3650948105 0 -1.0979913481 0.6199398117 1.4864037563 0 -0.3212897603 2.3903954123 0.2189221402 0 0.982290744 0.5165060754 0.5104900946 0 -0.9817980976 0.4148210026 -0.8471542228 0 -1.0861373015 -0.6127287689 -0.8440143864 0 -0.543659694 0.6986252433 -1.7296020517 0 2.191754994 1.1042193066 -0.8487646619 0 -2.058072388 -3.4538017022 1.827319341 0 -0.3060343557 -0.6348017136 2.6207971549 0 0.2022283749 1.1062877098 -3.011600094 0 1.1117620831 1.2720196516 -2.6675454037 0 -1.2821819791 -2.1028516272 -0.9210779194 0 -1.2325498102 -2.5434924258 -0.0338430588 0 -0.1206790146 1.9610163869 -3.3253359423 0 -0.5744873724 -2.496004646 -1.4480983447 0 -1.1635907279 -3.316674325 1.4907500096 0 -0.7486212196 -2.6773555107 2.1131725196 0 2.5989535026 1.3093283376 -1.7065870166 0 2.9285329339 2.2126147413 -1.6166213995 0 0.0022332794 -1.4130217251 3.1137193205 0 0.958269567 -1.4244690621 2.9765586722 Gaussian 16 30-Sep-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:-.3386,1.0052,.3651;-1.098,.6199,1.4864;-.3213,2.3904,.2189;.9823,.5165,.5105;-.9818,.4148,-.8472;-1.0861,-.6127,-.844;-.5437,.6986,-1.7296;2.1918,1.1042,-.8488;-2.0581,-3.4538,1.8273;-.306,-.6348,2.6208;.2022,1.1063,-3.0116;1.1118,1.272,-2.6675;-1.2822,-2.1029,-.9211;-1.2326,-2.5435,-.0338;-.1207,1.961,-3.3253;-.5745,-2.496,-1.4481;-1.1636,-3.3167,1.4908;-.7486,-2.6774,2.1132;2.599,1.3093,-1.7066;2.9285,2.2126,-1.6166;.0022,-1.413,3.1137;.9583,-1.4245,2.9766; 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 CONF86 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 46 663.6911271121 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) -0.0203745636 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.408005 0.000000 1.393003 2.311772 0.000000 1.415844 2.300148 2.301259 0.000000 1.493932 2.345435 2.340018 2.389808 0.000000 2.153711 2.636373 3.276214 2.718133 1.032838 0.000000 2.126923 3.264379 2.590035 2.716561 1.025292 1.672781 0.000000 2.808164 4.063246 3.018211 1.912010 3.247570 3.700339 2.902219 0.000000 4.997741 4.199208 6.305394 5.171189 4.824668 4.019002 5.673428 6.782184 0.000000 2.789055 1.867731 3.862778 2.727396 3.685790 3.551615 4.556365 4.615301 3.412624 0.000000 3.421220 4.707350 3.515576 3.655333 2.562200 3.051775 1.538199 2.938720 7.022714 5.917231 0.000000 3.372174 4.750107 3.411172 3.269170 2.903723 3.421740 1.987194 2.121911 7.251555 5.797644 0.986454 0.000000 3.493505 3.639160 4.734151 3.746766 2.536606 1.504938 3.007889 4.728506 3.159234 3.956376 4.107594 4.491200 0.000000 3.681238 3.512344 5.023697 3.816465 3.078306 2.098967 3.723103 5.069099 2.230264 3.398330 4.924076 5.195221 0.991874 0.000000 3.818423 5.089839 3.575804 4.244610 3.045264 3.703138 2.078199 3.494976 7.721632 6.490695 0.966054 1.557664 4.862568 5.688654 0.000000 3.949898 4.312130 5.169136 3.915973 2.999990 2.042898 3.207157 4.579619 3.721124 4.482416 4.003041 4.304474 0.965998 1.560583 4.857468 0.000000 4.541617 3.937163 5.907424 4.500999 4.407142 3.573296 5.184362 6.022954 0.965495 3.033950 6.457493 6.597330 2.702655 1.710833 7.220552 3.107631 0.000000 4.096958 3.374471 5.427052 3.970567 4.287127 3.622369 5.119196 5.631979 1.548949 2.150719 6.440758 6.474091 3.133914 2.204945 7.175387 3.570135 0.984042 0.000000 3.607407 4.933340 3.661163 2.856151 3.789532 4.244788 3.201485 0.971463 7.540808 5.562810 2.736526 1.771037 5.227161 5.685307 3.231323 4.961663 6.766063 6.456816 0.000000 4.007369 5.327126 3.736599 3.345033 4.372051 4.969614 3.789598 1.536550 8.296700 6.043668 3.256173 2.299960 6.069362 6.514626 3.504383 5.871171 7.548130 7.165517 0.965734 0.000000 3.676796 2.826939 4.790668 3.385320 4.471895 4.181946 5.311762 5.179941 3.172454 0.971405 6.626195 6.470203 4.290125 3.565081 7.270535 4.723943 2.759904 1.778600 6.114695 6.639623 0.000000 3.795362 3.260119 4.878014 3.138384 4.665579 4.408549 5.376920 4.748563 3.812776 1.532516 6.544797 6.257038 4.546581 3.887727 7.234606 4.803657 3.207859 2.286621 5.665452 6.181231 0.965893 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:-.4099,-.7913,-.6438;.8368,-1.2042,-1.1515;-1.4539,-1.5071,-1.2255;-.4209,-.9726,.7603;-.5862,.6527,-.9839;.1499,1.2884,-.6362;-1.5011,1.0327,-.72;-2.1103,-.6227,1.5846;4.1509,1.2166,-.2629;2.1686,-1.5354,.1153;-2.8635,1.5577,-.236;-3.0536,.9502,.5176;1.1788,2.2843,-.1733;2.0417,1.8602,.0706;-3.5429,1.3766,-.8984;.8672,2.7231,.6289;3.5407,1.1456,.482;3.3743,.1816,.5885;-2.9453,-.2061,1.8547;-3.6108,-.9002,1.7648;2.9179,-1.5313,.7336;2.5186,-1.682,1.6001; 1.0706795 0.5355497 0.4644596 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= 2.45D-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 -783.588308631400 -783.588308631 1 7.810572102890e+02 -3.186291637842e+03 9.579644680419e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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 7.8828 157.29 0.0461 0.000 44 47 0.18788 46 47 0.61135 46 48 0.26098 -783.298622376 2 Singlet-A 7.9211 156.52 0.0480 0.000 45 47 0.64636 45 48 -0.23952 3 Singlet-A 7.9658 155.65 0.0901 0.000 44 47 0.60918 44 48 0.25714 46 47 -0.19095 4 Singlet-A 8.1063 152.95 0.0593 0.000 42 48 -0.10095 43 47 0.67032 43 49 0.14666 5 Singlet-A 8.2555 150.18 0.0569 0.000 42 47 0.65119 42 48 -0.17805 43 48 -0.13852 6 Singlet-A 8.6151 143.91 0.0125 0.000 46 47 -0.28994 46 48 0.62574 46 52 0.12777 7 Singlet-A 8.6848 142.76 0.0141 0.000 45 47 0.25721 45 48 0.64156 8 Singlet-A 8.7290 142.04 0.0197 0.000 44 47 -0.29615 44 48 0.61860 46 49 -0.10304 9 Singlet-A 8.8479 140.13 0.0047 0.000 41 47 -0.18825 42 47 0.17782 43 48 0.63189 10 Singlet-A 8.9609 138.36 0.0108 0.000 42 47 0.15881 42 48 0.55979 43 47 0.14070 43 48 -0.10191 45 49 -0.16412 45 50 0.11983 46 49 0.23104 11 Singlet-A 8.9705 138.21 0.0087 0.000 42 48 -0.20638 43 48 0.10640 44 48 0.13985 46 49 0.61892 46 51 -0.10286 12 Singlet-A 9.0591 136.86 0.0132 0.000 41 47 -0.21826 43 49 0.22588 44 49 0.52135 44 50 -0.12247 45 49 0.18778 46 50 -0.10565 13 Singlet-A 9.0727 136.66 0.0094 0.000 41 47 -0.27292 42 48 0.15350 43 48 -0.10850 43 49 0.23745 44 49 -0.36041 45 49 0.37926 45 50 -0.11380 14 Singlet-A 9.0757 136.61 0.0228 0.000 41 47 0.35404 42 48 0.18481 43 48 0.16294 43 49 -0.24444 45 49 0.43598 45 50 -0.17607 15 Singlet-A 9.1467 135.55 0.0024 0.000 41 47 -0.11832 44 49 0.18113 44 50 0.24020 46 50 0.60505 16 Singlet-A 9.1512 135.48 0.0082 0.000 41 47 0.42360 43 49 0.46659 45 50 0.17536 46 50 0.13760 17 Singlet-A 9.1943 134.85 0.0012 0.000 43 49 -0.14139 45 49 0.28135 45 50 0.60479 18 Singlet-A 9.2366 134.23 0.0015 0.000 44 49 0.10339 44 50 0.62529 46 50 -0.28811 19 Singlet-A 9.3137 133.12 0.0031 0.000 42 49 -0.28550 43 50 0.61867 20 Singlet-A 9.3324 132.85 0.0066 0.000 39 47 0.12865 40 47 0.66868 PT5247.400S Fri Sep 30 04:00:32 2022 -24.65861 -24.65532 -24.65119 -19.16678 -19.13821 -19.13588 -19.13506 -19.13307 -19.12677 -6.87434 -1.21296 -1.17021 -1.16644 -1.06703 -1.03094 -1.02738 -1.02097 -1.01576 -1.00676 -0.59821 -0.58550 -0.54948 -0.54550 -0.54321 -0.54048 -0.53338 -0.53101 -0.51190 -0.50410 -0.44621 -0.43469 -0.42996 -0.42765 -0.41169 -0.41127 -0.40373 -0.39974 -0.39422 -0.38427 -0.38086 -0.37200 -0.34158 -0.33559 -0.33081 -0.33008 -0.32634 -0.00631 0.01444 0.02749 0.03122 0.06980 0.07054 0.08226 0.09735 0.11173 0.11895 0.12575 0.13281 0.14359 0.14500 0.15501 0.15658 0.16393 0.17252 0.17484 0.17992 0.18896 0.19048 0.19593 0.20506 0.20841 0.21828 0.22228 0.23526 0.23891 0.24385 0.25372 0.26354 0.26618 0.27140 0.27422 0.27638 0.28759 0.29353 0.30008 0.30607 0.31121 0.31593 0.32156 0.33722 0.34769 0.34896 0.37040 0.37590 0.39802 0.41336 0.42031 0.43058 0.46505 0.48739 0.49096 0.49969 0.50492 0.51741 0.52455 0.52826 0.54236 0.55250 0.56847 0.57624 0.59929 0.60937 0.62708 0.64762 0.66527 0.67113 0.68039 0.76151 0.91655 0.92474 0.94404 0.94956 0.96141 0.97593 0.98350 0.99082 1.00333 1.00891 1.01863 1.02904 1.03123 1.07207 1.08292 1.09329 1.09634 1.10407 1.12101 1.16941 1.22240 1.22834 1.24232 1.24806 1.25746 1.28270 1.29908 1.31004 1.31857 1.32945 1.34004 1.35017 1.36410 1.37818 1.38170 1.38837 1.39264 1.39893 1.40713 1.42691 1.44539 1.45662 1.46856 1.49463 1.51014 1.52429 1.55757 1.56797 1.58707 1.59709 1.61925 1.62212 1.63495 1.65629 1.70104 1.71562 1.72304 1.76707 1.77757 1.82531 1.88151 1.93575 1.98974 2.01053 2.01706 2.02176 2.02334 2.02679 2.05923 2.10026 2.18892 2.21758 2.26671 2.28364 2.31709 2.33818 2.35769 2.37605 2.39792 2.42243 2.56832 2.59955 2.60172 2.61967 2.65242 2.69737 2.70200 2.72850 2.74763 2.77655 2.82022 2.87269 3.07745 3.08633 3.09580 3.10500 3.11209 3.12342 3.13851 3.15511 3.16984 3.21052 3.22694 3.26655 3.29039 3.29756 3.31140 3.32404 3.33657 3.45344 3.60541 3.65813 3.68923 3.69589 3.72484 3.77099 3.77914 3.79310 3.80229 3.81159 3.82423 3.84169 3.87152 3.87868 3.88956 3.89300 3.90303 3.91262 3.92148 3.95011 3.96614 4.08052 4.23301 4.25709 4.37544 4.63491 4.64859 4.97920 4.99199 4.99427 5.00260 5.01278 5.08088 5.34103 5.36644 5.37534 5.40011 5.41114 5.54381 5.61339 5.62481 5.64836 5.65748 5.65940 5.77373 6.30078 6.32347 6.36232 6.39161 6.41573 6.45448 6.51050 6.60479 6.64346 14.53845 49.86299 49.87325 49.88456 49.89805 49.92405 49.95126 66.81854 66.83027 66.84922 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 0.901941 -0.405596 -0.398951 -0.394730 -0.887168 0.597158 0.577062 0.308421 0.320234 0.338143 -0.748525 0.434698 -0.765236 0.460881 0.332623 0.324638 -0.755428 0.437875 -0.641922 0.317636 -0.664653 0.310896 0.00000 -2.8828 2.0455 1.8079 3.9702 -47.1209 -66.6698 -65.5458 4.8640 0.0572 -7.2883 12.6580 -6.8910 -5.7670 4.8640 0.0572 -7.2883 -80.2098 -2.0971 -0.3617 -6.2959 1.2865 -31.7035 8.4190 -4.8712 19.7669 10.0830 -1414.3350 -729.8645 -420.0355 123.7159 -98.7365 35.4910 17.4938 49.6673 -27.0158 -463.7435 -356.6870 -171.5357 -105.9443 -4.2109 -11.4524 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-327 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3 CONF86 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5883086 RMSD=1.161e-09 PG=C01 [X(B1F3H12O6)] 0 -0.3385659823 1.0051906286 0.3650948105 0 -1.0979913481 0.6199398117 1.4864037563 0 -0.3212897603 2.3903954123 0.2189221402 0 0.982290744 0.5165060754 0.5104900946 0 -0.9817980976 0.4148210026 -0.8471542228 0 -1.0861373015 -0.6127287689 -0.8440143864 0 -0.543659694 0.6986252433 -1.7296020517 0 2.191754994 1.1042193066 -0.8487646619 0 -2.058072388 -3.4538017022 1.827319341 0 -0.3060343557 -0.6348017136 2.6207971549 0 0.2022283749 1.1062877098 -3.011600094 0 1.1117620831 1.2720196516 -2.6675454037 0 -1.2821819791 -2.1028516272 -0.9210779194 0 -1.2325498102 -2.5434924258 -0.0338430588 0 -0.1206790146 1.9610163869 -3.3253359423 0 -0.5744873724 -2.496004646 -1.4480983447 0 -1.1635907279 -3.316674325 1.4907500096 0 -0.7486212196 -2.6773555107 2.1131725196 0 2.5989535026 1.3093283376 -1.7065870166 0 2.9285329339 2.2126147413 -1.6166213995 0 0.0022332794 -1.4130217251 3.1137193205 0 0.958269567 -1.4244690621 2.9765586722 Gaussian 16 30-Sep-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:-.3386,1.0052,.3651;-1.098,.6199,1.4864;-.3213,2.3904,.2189;.9823,.5165,.5105;-.9818,.4148,-.8472;-1.0861,-.6127,-.844;-.5437,.6986,-1.7296;2.1918,1.1042,-.8488;-2.0581,-3.4538,1.8273;-.306,-.6348,2.6208;.2022,1.1063,-3.0116;1.1118,1.272,-2.6675;-1.2822,-2.1029,-.9211;-1.2326,-2.5435,-.0338;-.1207,1.961,-3.3253;-.5745,-2.496,-1.4481;-1.1636,-3.3167,1.4908;-.7486,-2.6774,2.1132;2.599,1.3093,-1.7066;2.9285,2.2126,-1.6166;.0022,-1.413,3.1137;.9583,-1.4245,2.9766; 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 CONF86 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 46 663.6911271121 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) -0.0203745636 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.408005 0.000000 1.393003 2.311772 0.000000 1.415844 2.300148 2.301259 0.000000 1.493932 2.345435 2.340018 2.389808 0.000000 2.153711 2.636373 3.276214 2.718133 1.032838 0.000000 2.126923 3.264379 2.590035 2.716561 1.025292 1.672781 0.000000 2.808164 4.063246 3.018211 1.912010 3.247570 3.700339 2.902219 0.000000 4.997741 4.199208 6.305394 5.171189 4.824668 4.019002 5.673428 6.782184 0.000000 2.789055 1.867731 3.862778 2.727396 3.685790 3.551615 4.556365 4.615301 3.412624 0.000000 3.421220 4.707350 3.515576 3.655333 2.562200 3.051775 1.538199 2.938720 7.022714 5.917231 0.000000 3.372174 4.750107 3.411172 3.269170 2.903723 3.421740 1.987194 2.121911 7.251555 5.797644 0.986454 0.000000 3.493505 3.639160 4.734151 3.746766 2.536606 1.504938 3.007889 4.728506 3.159234 3.956376 4.107594 4.491200 0.000000 3.681238 3.512344 5.023697 3.816465 3.078306 2.098967 3.723103 5.069099 2.230264 3.398330 4.924076 5.195221 0.991874 0.000000 3.818423 5.089839 3.575804 4.244610 3.045264 3.703138 2.078199 3.494976 7.721632 6.490695 0.966054 1.557664 4.862568 5.688654 0.000000 3.949898 4.312130 5.169136 3.915973 2.999990 2.042898 3.207157 4.579619 3.721124 4.482416 4.003041 4.304474 0.965998 1.560583 4.857468 0.000000 4.541617 3.937163 5.907424 4.500999 4.407142 3.573296 5.184362 6.022954 0.965495 3.033950 6.457493 6.597330 2.702655 1.710833 7.220552 3.107631 0.000000 4.096958 3.374471 5.427052 3.970567 4.287127 3.622369 5.119196 5.631979 1.548949 2.150719 6.440758 6.474091 3.133914 2.204945 7.175387 3.570135 0.984042 0.000000 3.607407 4.933340 3.661163 2.856151 3.789532 4.244788 3.201485 0.971463 7.540808 5.562810 2.736526 1.771037 5.227161 5.685307 3.231323 4.961663 6.766063 6.456816 0.000000 4.007369 5.327126 3.736599 3.345033 4.372051 4.969614 3.789598 1.536550 8.296700 6.043668 3.256173 2.299960 6.069362 6.514626 3.504383 5.871171 7.548130 7.165517 0.965734 0.000000 3.676796 2.826939 4.790668 3.385320 4.471895 4.181946 5.311762 5.179941 3.172454 0.971405 6.626195 6.470203 4.290125 3.565081 7.270535 4.723943 2.759904 1.778600 6.114695 6.639623 0.000000 3.795362 3.260119 4.878014 3.138384 4.665579 4.408549 5.376920 4.748563 3.812776 1.532516 6.544797 6.257038 4.546581 3.887727 7.234606 4.803657 3.207859 2.286621 5.665452 6.181231 0.965893 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:-.4099,-.7913,-.6438;.8368,-1.2042,-1.1515;-1.4539,-1.5071,-1.2255;-.4209,-.9726,.7603;-.5862,.6527,-.9839;.1499,1.2884,-.6362;-1.5011,1.0327,-.72;-2.1103,-.6227,1.5846;4.1509,1.2166,-.2629;2.1686,-1.5354,.1153;-2.8635,1.5577,-.236;-3.0536,.9502,.5176;1.1788,2.2843,-.1733;2.0417,1.8602,.0706;-3.5429,1.3766,-.8984;.8672,2.7231,.6289;3.5407,1.1456,.482;3.3743,.1816,.5885;-2.9453,-.2061,1.8547;-3.6108,-.9002,1.7648;2.9179,-1.5313,.7336;2.5186,-1.682,1.6001; 1.0706795 0.5355497 0.4644596 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= 5.30D-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 -783.592925614518 -783.627033310840 -0.034107696323 -783.627194706738 -0.000161395898 -783.627355002109 -0.000160295371 -783.627364562194 -0.000009560086 -783.627365367763 -0.000000805569 -783.627365399143 -0.000000031380 -783.627365408479 -0.000000009336 -783.627365408528 -0.000000000049 -783.627365408555 -0.000000000027 -783.627365409 10 7.809482729056e+02 -3.186532750645e+03 9.582754614513e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414945058 LenY= 1414633136 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. PT2296.700S Fri Sep 30 04:05:20 2022 -24.65650 -24.65316 -24.64905 -19.16466 -19.13779 -19.13553 -19.13474 -19.13277 -19.12648 -6.86371 -1.20887 -1.16690 -1.16306 -1.06472 -1.02976 -1.02615 -1.01974 -1.01443 -1.00559 -0.59467 -0.58321 -0.54780 -0.54354 -0.54163 -0.53899 -0.53213 -0.52879 -0.50895 -0.50118 -0.44540 -0.43340 -0.42850 -0.42739 -0.41113 -0.41075 -0.40326 -0.39906 -0.39369 -0.38404 -0.38008 -0.37146 -0.34148 -0.33558 -0.33095 -0.33024 -0.32660 -0.00665 0.01388 0.02654 0.03047 0.06760 0.06884 0.08002 0.09426 0.10973 0.11659 0.12369 0.13125 0.14138 0.14298 0.15301 0.15384 0.16045 0.16930 0.17070 0.17627 0.18457 0.18744 0.19127 0.20138 0.20535 0.21062 0.21980 0.22945 0.23231 0.23640 0.24917 0.25054 0.25877 0.26424 0.26710 0.27060 0.27686 0.28588 0.28603 0.29650 0.30084 0.30716 0.31077 0.32641 0.33349 0.34224 0.36486 0.36643 0.38322 0.38791 0.39131 0.40528 0.40803 0.43424 0.45563 0.47041 0.47225 0.48301 0.49367 0.49430 0.51416 0.52075 0.52236 0.53381 0.55073 0.55442 0.56274 0.57485 0.58074 0.59484 0.60404 0.61859 0.62459 0.63029 0.65170 0.65389 0.66516 0.66900 0.69114 0.70585 0.71103 0.72338 0.74339 0.74853 0.76222 0.77696 0.78455 0.79679 0.81349 0.82834 0.83145 0.84252 0.84757 0.85024 0.86390 0.89581 0.90521 0.91192 0.92104 0.93197 0.93687 0.94879 0.96167 0.96729 0.98144 0.98948 0.99636 1.01640 1.02452 1.03363 1.04134 1.04692 1.04815 1.05906 1.07923 1.08392 1.09289 1.10199 1.11687 1.12395 1.13470 1.14115 1.15250 1.16298 1.17482 1.18642 1.20522 1.20934 1.21993 1.23224 1.24522 1.24805 1.25480 1.26206 1.26537 1.28695 1.29062 1.30696 1.30947 1.31156 1.33104 1.33621 1.35160 1.36691 1.37411 1.37714 1.38571 1.40057 1.41924 1.43073 1.43935 1.45586 1.46010 1.47232 1.48497 1.50198 1.51629 1.53601 1.54212 1.55747 1.56710 1.57791 1.59318 1.59997 1.60438 1.61213 1.63353 1.63739 1.66263 1.66781 1.68559 1.70927 1.71370 1.73473 1.74280 1.77659 1.78292 1.80493 1.82766 1.83629 1.85611 1.89343 1.91911 1.94129 2.00705 2.01275 2.05744 2.08222 2.14515 2.17410 2.19685 2.22182 2.22994 2.25551 2.27571 2.29192 2.33766 2.36052 2.40369 2.52067 2.58104 2.61801 2.63838 2.66445 2.69340 2.71585 2.72822 2.77499 2.78502 2.80043 2.80606 2.81239 2.83394 2.84383 2.84883 2.87273 2.97089 3.06628 3.10187 3.12579 3.13850 3.16551 3.16954 3.18131 3.19804 3.21480 3.25690 3.27067 3.29176 3.30785 3.32996 3.34715 3.35816 3.37824 3.38461 3.40942 3.41688 3.44090 3.45042 3.45500 3.46392 3.49196 3.49959 3.51203 3.53148 3.54611 3.59340 3.60891 3.64991 3.67308 3.71799 3.77747 3.79380 3.81266 3.81545 3.83719 4.01748 4.02177 4.02990 4.03780 4.04999 4.07645 4.10440 4.13950 4.15632 4.17777 4.19233 4.24570 4.26958 4.28356 4.29150 4.31010 4.31635 4.35457 4.41186 4.61100 4.61951 4.62737 4.63211 4.64065 4.64663 4.67233 4.68440 4.69294 4.69969 4.71727 4.74203 4.75297 4.75982 4.79236 4.81583 4.82176 4.84516 4.85068 4.85200 4.88481 4.88982 4.94729 4.95851 4.97323 4.98363 5.01573 5.01948 5.02940 5.04965 5.06745 5.08831 5.10311 5.12766 5.13955 5.14997 5.16481 5.17530 5.18579 5.19236 5.21518 5.25879 5.26671 5.28623 5.28975 5.29810 5.31139 5.32641 5.34646 5.35863 5.37798 5.39846 5.41016 5.43249 5.44103 5.45870 5.46679 5.48150 5.48559 5.55932 5.57697 5.58148 5.59851 5.60050 5.61003 5.63744 5.65177 5.68262 5.69658 5.70540 5.72608 5.74840 5.75342 5.80183 5.80657 5.81291 5.87403 5.90457 5.94753 6.08444 6.38241 6.45502 6.48245 6.51430 6.55789 6.57843 6.64386 6.64430 6.64995 6.65851 6.68642 6.71961 6.72468 6.74801 6.77384 6.78761 6.85837 6.90084 6.91502 6.93617 6.94118 6.95377 6.97246 6.99061 7.00301 7.01072 7.01971 7.04014 7.05287 7.09024 7.10597 7.13289 7.17342 7.22837 7.34190 7.37472 7.39153 7.43500 7.45319 7.64776 8.03823 8.04980 14.35940 14.36942 14.38403 14.38492 14.39598 14.40102 14.40496 14.41209 14.41958 14.43292 14.43763 14.44057 14.44495 14.44888 14.45594 14.46386 14.48510 14.58323 14.65997 14.66840 14.67147 14.67643 14.68344 14.77499 14.94449 15.04032 15.04417 15.06120 15.07575 15.08298 16.00512 19.32910 19.34336 19.35245 19.36664 19.36995 19.38456 19.40335 19.43075 19.44261 19.46398 19.49555 19.54119 19.57707 19.61126 19.61866 50.00103 50.00795 50.01661 50.02678 50.03169 50.11395 66.98178 67.05634 67.07426 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 1.225705 -0.420826 -0.430856 -0.456889 -1.224606 0.709584 0.670039 0.372736 0.298036 0.376248 -0.795196 0.494177 -0.815933 0.519026 0.290657 0.299189 -0.801949 0.498591 -0.689553 0.290563 -0.701539 0.292795 -0.00000 -2.7377 2.2592 1.8101 3.9844 -46.5750 -65.9335 -64.8115 4.4430 -0.0277 -7.0985 12.5316 -6.8268 -5.7049 4.4430 -0.0277 -7.0985 -76.7881 -0.5709 0.0610 -5.7910 1.8648 -29.9028 7.9818 -4.2363 19.1956 9.6112 -1406.7220 -724.7732 -416.1478 118.6051 -96.9174 33.5090 17.0337 47.4851 -25.6508 -457.2333 -351.9767 -170.5083 -103.1467 -3.7574 -12.0160 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-327 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF86water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.6273654 RMSD=2.702e-09 Dipole=0.7575602,-0.1003958,-1.3686896 Quadrupole=0.4084522,1.7084977,-2.1169499,6.4098906,0.7391299,-7.6567624 PG=C01 [X(B1F3H12O6)] 0 -0.3385659823 1.0051906286 0.3650948105 0 -1.0979913481 0.6199398117 1.4864037563 0 -0.3212897603 2.3903954123 0.2189221402 0 0.982290744 0.5165060754 0.5104900946 0 -0.9817980976 0.4148210026 -0.8471542228 0 -1.0861373015 -0.6127287689 -0.8440143864 0 -0.543659694 0.6986252433 -1.7296020517 0 2.191754994 1.1042193066 -0.8487646619 0 -2.058072388 -3.4538017022 1.827319341 0 -0.3060343557 -0.6348017136 2.6207971549 0 0.2022283749 1.1062877098 -3.011600094 0 1.1117620831 1.2720196516 -2.6675454037 0 -1.2821819791 -2.1028516272 -0.9210779194 0 -1.2325498102 -2.5434924258 -0.0338430588 0 -0.1206790146 1.9610163869 -3.3253359423 0 -0.5744873724 -2.496004646 -1.4480983447 0 -1.1635907279 -3.316674325 1.4907500096 0 -0.7486212196 -2.6773555107 2.1131725196 0 2.5989535026 1.3093283376 -1.7065870166 0 2.9285329339 2.2126147413 -1.6166213995 0 0.0022332794 -1.4130217251 3.1137193205 0 0.958269567 -1.4244690621 2.9765586722