Gaussian 16 GINC-DEPAZ15 LAMSABHI Optimization basicity/ CONF31 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 1 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.3627,-.5889,-.3372;-.974,-.3708,-1.5701;1.0186,-.8419,-.5716;-.4993,.5411,.463;-.9463,-1.7231,.3823;-2.3041,-1.6822,.6497;2.214,.3938,-.517;5.4507,.9298,1.0077;1.4341,3.5221,.6379;-3.5054,.3348,-1.312;2.8562,1.132,-.4187;2.4139,1.8227,.2182;-3.362,-1.6454,.8198;-3.7693,-.9761,.1354;3.7216,.7555,.015;-3.5147,-1.2891,1.7082;1.7047,2.74,1.1332;.8789,2.2816,1.3337;4.9559,.2103,.5987;5.5221,-.098,-.1203;-4.28,-.0328,-.869;-4.7395,-.5358,-1.5526;-.763,-2.5698,-.0438; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141978/Gau-19556.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141978/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/wa #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 basicity/ CONF31 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.3933 1.4237 1.3914 1.4645 1.7202 1.3844 0.9654 1.0722 0.9834 0.9643 0.9645 0.9651 1.0385 1.0386 1.477 1.0403 0.9692 1.4695 1.4701 0.9656 0.9656 0.9651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 107.9309 109.7961 112.4024 109.5277 109.2633 107.8961 122.7756 117.5712 112.7479 107.3026 106.4085 108.2853 109.8742 107.6968 108.2641 107.7481 108.673 104.5719 104.1449 108.8165 104.6635 108.3661 106.215 104.8053 108.3619 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 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 3 11 13 11 5 3 11 13 11 6 7 12 14 15 6 7 12 14 15 13 11 17 21 19 13 11 17 21 19 10 18 1 1 23 10 18 1 1 23 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.3437 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 175.1892 176.0388 177.2774 179.9971 178.7808 178.8066 179.3091 178.9375 178.5123 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 16 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 3 3 3 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 93.8622 -25.6396 -143.6305 -57.4906 68.1539 -177.2799 -51.6354 63.7114 -170.6441 24.9953 141.8217 20.904 -95.3476 -106.7446 137.0039 -108.725 1.7907 135.0869 -114.3975 -158.5507 88.3187 -42.3892 -155.5197 -5.5738 106.0565 110.7028 -137.6669 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 308 A 298 A 464 308 646.6165535860 23 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= 298 RedAO= T EigKep= 2.98D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 60 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00141 0.00198 0.00307 0.00796 0.00992 0.01122 0.01416 0.01655 0.02107 0.02393 0.02701 0.02867 0.03162 0.03623 0.04026 0.04155 0.04262 0.04661 0.05069 0.05459 0.05671 0.06407 0.06726 0.07131 0.07687 0.08151 0.09486 0.10248 0.10821 0.11365 0.12334 0.12517 0.13106 0.13867 0.14366 0.15160 0.15533 0.15827 0.16185 0.16957 0.17079 0.20191 0.25587 0.30686 0.33258 0.37657 0.39167 0.39326 0.40137 0.41864 0.45533 0.49094 0.53258 0.53562 0.54291 0.54418 0.54428 0.54523 0.54862 0.55547 0.68888 0.95357 -3.42978102e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.68897 2.70677 2.67462 2.73744 3.23251 2.74207 1.82629 1.98880 1.86290 1.82782 1.82703 1.84039 1.95508 1.94334 2.84557 1.96257 1.83454 2.82634 2.87727 1.84050 1.82785 1.82714 1.87299 1.89519 1.96889 1.91114 1.93086 1.88415 2.14274 1.99422 1.96382 1.90790 1.83893 1.90107 1.91566 1.82421 1.90294 1.89171 1.95418 1.84526 1.75263 1.93479 1.83738 1.93980 1.77212 1.84737 1.94732 3.01692 2.91489 3.00750 2.98805 3.13065 3.12783 3.17781 3.09925 3.11921 3.13134 1.34042 -0.71353 -2.78811 -1.03348 1.15554 -3.13170 -0.94268 1.06063 -3.03354 0.30806 2.32034 0.57462 -1.42383 -1.61104 2.67369 -1.97361 -0.04071 2.29832 -2.05196 -2.36287 1.88042 -0.35848 -2.39837 -0.01085 1.92714 1.98532 -2.35987 -0.00003 0.00002 -0.00000 0.00000 -0.00002 -0.00004 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00002 -0.00000 0.00003 0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00008 -0.00006 0.00004 -0.00004 0.00053 0.00064 -0.00000 -0.00022 -0.00004 -0.00000 -0.00000 0.00002 0.00008 -0.00000 -0.00028 0.00012 0.00000 -0.00040 0.00001 0.00001 -0.00000 -0.00000 -0.00003 -0.00007 0.00002 0.00004 0.00005 -0.00000 0.00018 -0.00002 -0.00004 0.00000 -0.00001 -0.00004 0.00009 0.00003 -0.00002 0.00001 -0.00013 0.00001 0.00004 0.00003 -0.00002 -0.00020 -0.00006 0.00001 -0.00001 0.00000 -0.00012 0.00012 0.00005 0.00011 0.00001 0.00007 0.00007 0.00005 0.00005 0.00066 0.00075 0.00070 0.00036 0.00031 0.00036 0.00031 0.00028 0.00023 -0.00039 -0.00032 -0.00036 -0.00037 -0.00031 -0.00032 -0.00009 -0.00008 -0.00012 -0.00011 -0.00015 0.00001 -0.00011 0.00005 0.00017 0.00016 0.00017 0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00006 0.00004 -0.00004 0.00053 0.00064 -0.00000 -0.00022 -0.00004 -0.00000 -0.00000 0.00002 0.00008 -0.00000 -0.00028 0.00012 0.00000 -0.00040 0.00001 0.00001 -0.00000 -0.00000 -0.00003 -0.00007 0.00002 0.00004 0.00005 -0.00000 0.00018 -0.00002 -0.00004 0.00000 -0.00001 -0.00004 0.00009 0.00003 -0.00002 0.00001 -0.00013 0.00001 0.00004 0.00003 -0.00002 -0.00020 -0.00006 0.00001 -0.00001 0.00000 -0.00012 0.00012 0.00005 0.00011 0.00001 0.00007 0.00007 0.00005 0.00005 0.00066 0.00075 0.00070 0.00036 0.00031 0.00036 0.00031 0.00028 0.00023 -0.00039 -0.00032 -0.00036 -0.00037 -0.00031 -0.00032 -0.00009 -0.00008 -0.00012 -0.00011 -0.00015 0.00001 -0.00011 0.00005 0.00017 0.00016 0.00017 0.00016 2.68904 2.70672 2.67466 2.73740 3.23304 2.74271 1.82629 1.98859 1.86286 1.82782 1.82703 1.84041 1.95516 1.94334 2.84528 1.96270 1.83454 2.82594 2.87728 1.84050 1.82785 1.82714 1.87295 1.89512 1.96891 1.91118 1.93091 1.88415 2.14291 1.99419 1.96378 1.90790 1.83893 1.90104 1.91575 1.82424 1.90291 1.89172 1.95405 1.84527 1.75267 1.93482 1.83736 1.93959 1.77206 1.84738 1.94730 3.01692 2.91477 3.00762 2.98811 3.13075 3.12784 3.17788 3.09932 3.11926 3.13139 1.34108 -0.71279 -2.78741 -1.03312 1.15585 -3.13134 -0.94237 1.06091 -3.03331 0.30767 2.32002 0.57426 -1.42420 -1.61135 2.67337 -1.97370 -0.04079 2.29820 -2.05207 -2.36302 1.88043 -0.35859 -2.39832 -0.01068 1.92730 1.98549 -2.35971 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000011 0.000992 0.000346 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.506381e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.4229 1.4324 1.4153 1.4486 1.7106 1.451 0.9664 1.0524 0.9858 0.9672 0.9668 0.9739 1.0346 1.0284 1.5058 1.0385 0.9708 1.4956 1.5226 0.9739 0.9673 0.9669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 107.3143 108.5866 112.8091 109.5004 110.6302 107.954 122.7697 114.2601 112.5187 109.3146 105.3631 108.9235 109.759 104.5198 109.0302 108.3871 111.9661 105.7254 100.418 110.8556 105.2742 111.1422 101.5349 105.8462 111.573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 3 11 13 11 5 3 11 13 6 7 12 14 15 6 7 12 14 13 11 17 21 19 13 11 17 21 10 18 1 1 23 10 18 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 172.8568 -DE/DX = 0.0|-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 = 0.0 167.011 172.3172 171.2029 179.3728 179.2115 182.0751 177.5742 178.7173 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 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 3 3 3 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 76.8004 -40.8824 -159.7468 -59.2139 66.2076 -179.4332 -54.0117 60.7694 -173.8091 17.6504 132.9457 32.9232 -81.5797 -92.3059 153.1913 -113.0796 -2.3323 131.6842 -117.5686 -135.3827 107.74 -20.5391 -137.4165 -0.6216 110.4171 113.7507 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0191671459 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.3627,-.5889,-.3372;-.974,-.3708,-1.5701;1.0186,-.8419,-.5716;-.4993,.5411,.463;-.9463,-1.7231,.3823;-2.304,-1.6822,.6497;2.214,.3938,-.517;5.4507,.9298,1.0077;1.4341,3.5221,.6379;-3.5054,.3348,-1.312;2.8562,1.132,-.4187;2.4139,1.8227,.2182;-3.362,-1.6454,.8198;-3.7693,-.9761,.1354;3.7216,.7555,.015;-3.5146,-1.2891,1.7082;1.7047,2.74,1.1332;.8789,2.2816,1.3337;4.9559,.2103,.5987;5.5221,-.098,-.1203;-4.28,-.0328,-.869;-4.7395,-.5358,-1.5526;-.763,-2.5698,-.0438; 0.000000 1.393297 0.000000 1.423684 2.278056 0.000000 1.391448 2.278283 2.299422 0.000000 1.464491 2.375140 2.355275 2.309381 0.000000 2.436857 2.901059 3.638376 2.869733 1.384440 0.000000 2.763586 3.443436 1.720177 2.888632 3.908679 5.107257 0.000000 6.157155 7.043695 5.027589 5.987472 6.953474 8.190666 3.617749 0.000000 4.591324 5.082270 4.547625 3.557370 5.765806 6.407743 3.424751 4.794805 0.000000 3.417600 2.640472 4.732781 3.497139 3.695181 3.059344 5.774684 9.270717 6.193537 0.000000 3.650955 4.272589 2.701224 3.519354 4.822081 5.974082 0.983382 2.967603 2.975194 6.473292 0.000000 3.719383 4.414458 3.109826 3.192001 4.887830 5.893195 1.619370 3.262347 2.006044 6.292299 1.038450 0.000000 3.383959 3.610926 4.666029 3.619916 2.456277 1.072214 6.085892 9.183224 7.052633 2.913113 6.922048 6.763973 0.000000 3.460983 3.329943 4.841689 3.619718 2.930589 1.705891 6.172710 9.455242 6.896500 1.970513 6.974848 6.787625 1.040323 0.000000 4.314238 5.082316 3.194052 4.249974 5.297885 6.530967 1.639097 2.001397 3.643508 7.359818 1.038607 1.700117 7.522625 7.689353 0.000000 3.822174 4.247945 5.093917 3.740697 2.922808 1.655435 6.371936 9.262399 6.984539 3.429072 7.139572 6.859396 0.969243 1.623714 7.707819 0.000000 4.185494 4.915384 4.025885 3.184635 5.245151 5.988348 2.913352 4.162325 0.964521 6.237760 2.513996 1.477046 6.708391 6.691041 3.042458 6.618652 0.000000 3.545873 4.347441 3.661424 2.384633 4.502680 5.129383 2.961669 4.778607 1.526859 5.478264 2.881350 1.952200 5.802658 5.801185 3.485513 5.673922 0.965588 0.000000 5.459085 6.340745 4.240150 5.466850 6.214559 7.502725 2.965838 0.964262 4.834543 8.675187 2.508590 3.034208 8.525288 8.817643 1.470145 8.673484 4.153931 4.631658 0.000000 5.909144 6.661500 4.586737 6.083169 6.688288 8.021876 3.367833 1.527628 5.512865 9.116024 2.951022 3.669388 9.066722 9.336249 1.997090 9.296454 4.919091 5.416199 0.965628 0.000000 3.992214 3.396367 5.368304 4.049434 3.941649 2.988545 6.517563 9.956691 6.896363 0.965118 7.244702 7.030894 2.509027 1.469492 8.088806 2.967482 6.893116 6.068168 9.354953 9.830851 0.000000 4.542720 3.769092 5.849058 4.816833 4.420570 3.477839 7.091382 10.608611 7.705744 1.529330 7.858882 7.737500 2.959153 1.996068 8.701402 3.563711 7.711854 6.916231 9.959136 10.370251 0.965079 0.000000 2.042066 2.685056 2.537323 3.162923 0.965373 1.908827 4.227182 7.208483 6.511771 4.191109 5.190576 5.427246 2.890579 3.407342 5.583184 3.504460 5.972332 5.303642 6.391149 6.754034 4.414379 4.714423 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5749,-.4857,.2122;1.2056,-.277,1.437;-.6674,-1.1339,.4638;.3441,.7357,-.4132;1.3758,-1.3112,-.6944;2.6486,-.8672,-1.0096;-2.146,-.2741,.647;-5.5226,-.4389,-.6413;-2.3126,3.0741,-.054;3.4327,1.1184,1.1819;-2.9655,.2679,.6885;-2.7736,1.1319,.1452;3.6422,-.5216,-1.2166;3.9134,.1352,-.4568;-3.7337,-.268,.2398;3.6231,-.0214,-2.0466;-2.4074,2.3216,-.6499;-1.5092,2.1362,-.9519;-4.8245,-1.0448,-.3669;-5.2293,-1.589,.3204;4.2381,1.0382,.6562;4.8676,.5921,1.2359;1.4567,-2.225,-.3937; 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0.000000 1.422939 0.000000 1.432362 2.299910 0.000000 1.415347 2.304736 2.325584 0.000000 1.448592 2.391928 2.369010 2.316382 0.000000 2.435417 2.904417 3.686919 2.824729 1.451043 0.000000 2.762260 3.280222 1.710573 2.993315 3.974233 5.168962 0.000000 6.010920 6.786908 5.031384 5.636442 6.994569 8.140416 3.634595 0.000000 4.190371 4.213209 4.350451 3.315307 5.507481 5.967175 3.470291 4.833675 0.000000 2.904251 1.906220 4.122957 3.286526 3.262583 2.831463 5.092028 8.443779 5.033717 0.000000 3.583454 3.971572 2.679921 3.543031 4.865208 5.977151 0.985802 3.037043 3.054989 5.677236 0.000000 3.506698 3.878492 2.989838 3.089510 4.842576 5.768068 1.607043 3.273727 2.071559 5.369928 1.034586 0.000000 3.323128 3.520797 4.659039 3.503385 2.498677 1.052429 6.063782 9.013731 6.423063 2.830142 6.817779 6.511991 0.000000 3.309631 3.095136 4.705098 3.503476 2.873425 1.653558 5.986202 9.099231 6.054564 1.941115 6.680648 6.334349 1.038550 0.000000 4.277918 4.864986 3.234490 4.173406 5.421888 6.606001 1.639175 2.074232 3.699331 6.601240 1.028371 1.687386 7.491773 7.459104 0.000000 3.709393 4.069600 5.054149 3.520047 2.989522 1.648130 6.331116 9.003667 6.340703 3.383876 7.013982 6.595585 0.970797 1.630058 7.636739 0.000000 3.730303 4.065493 3.765707 2.791055 4.993685 5.584875 2.884211 4.144541 0.966825 5.111047 2.534335 1.505809 6.146215 5.925923 3.058970 6.044867 0.000000 2.939750 3.361875 3.256218 1.863322 4.131447 4.633298 2.839168 4.704727 1.547174 4.325811 2.826859 1.935572 5.178681 4.990255 3.445892 5.074539 0.973949 0.000000 5.494809 6.258909 4.372163 5.336531 6.452918 7.689449 3.012443 0.967242 4.909878 8.012666 2.550899 3.064863 8.613173 8.702653 1.522587 8.696807 4.201976 4.642359 0.000000 6.162546 6.816624 4.944121 6.133964 7.139435 8.424801 3.538164 1.537553 5.549851 8.617871 3.036273 3.693781 9.367251 9.421088 2.077554 9.510536 4.937959 5.429130 0.967254 0.000000 3.619376 2.822610 4.937479 3.833253 3.709451 2.889728 5.964688 9.220061 5.647327 0.973894 6.544707 6.166981 2.526811 1.495634 7.446617 3.004666 5.745711 4.919146 8.829801 9.476840 0.000000 4.290793 3.352846 5.525684 4.697351 4.277326 3.460844 6.606840 9.985940 6.454805 1.548409 7.214154 6.914888 3.039467 2.057961 8.139366 3.645061 6.592545 5.796620 9.544078 10.141553 0.966880 0.000000 2.026016 2.681637 2.566255 3.175677 0.966433 1.991777 4.272397 7.406074 6.215197 3.602226 5.226072 5.370068 2.960257 3.312105 5.766477 3.626928 5.718076 4.911576 6.765780 7.362961 4.079444 4.460642 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5701,-.5805,.1447;1.09,.1576,1.2446;-.645,-1.1995,.5829;.2878,.3202,-.91;1.4985,-1.5746,-.3535;2.7656,-1.0324,-.8078;-2.1143,-.3397,.7496;-5.3275,-.1658,-.9402;-1.6684,2.9312,-.3206;2.7721,1.0452,1.116;-2.8463,.3205,.7423;-2.5095,1.0967,.147;3.6772,-.5576,-1.0338;3.7442,.2181,-.3465;-3.6782,-.1085,.3164;3.6222,-.1742,-1.9239;-1.8597,2.0976,-.7715;-.9961,1.6706,-.9145;-4.9029,-.7627,-.3085;-5.5776,-.9491,.359;3.6292,1.2691,.7114;4.2894,1.1469,1.4071;1.6636,-2.2802,.2858; 1.5942701 0.3801190 0.3539489 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= 23 MxSgA2= 23. 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= 298 RedAO= T EigKep= 2.59D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 23 MxSgA2= 23. 1 -9.70611522e-01 6.79145778e-01 -2.65162554e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 -0.001683497 -0.006839963 0.004341284 -0.005967350 0.001457591 -0.009660362 0.008986479 -0.001084011 -0.001252863 -0.000390878 0.009297569 0.006740295 -0.000006155 -0.002247176 0.000876885 0.000793800 0.001019291 -0.000311803 -0.001427982 -0.000831142 -0.000538218 0.001647139 0.002506174 0.002440408 -0.000106979 0.003327186 -0.001279573 0.003236226 0.001597159 -0.001236138 -0.000285589 -0.000026503 0.000714564 0.001112808 -0.001686151 -0.001359352 -0.001602892 0.000997492 0.000488349 0.001202041 -0.001542298 0.001711695 -0.001599512 0.000658743 -0.001517400 -0.000450400 -0.000688345 0.001108570 0.001088216 0.000411259 0.001202985 -0.003386911 -0.002436511 0.001002478 0.000380545 -0.001682052 0.000418619 0.001084002 -0.001783361 -0.001534229 -0.001740702 0.000683302 0.000519630 -0.002013004 -0.000866942 -0.002020353 0.001130593 -0.000241310 -0.000855472 0.009660362 0.002792199 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.016970312209 -784.016973166153 -0.000002853945 -784.016973151186 0.000000014967 -784.016973211008 -0.000000059822 -784.016973211405 -0.000000000397 -784.016973211441 -0.000000000036 -784.016973211 6 7.814083784680e+02 -3.170906214134e+03 9.431605690286e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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) PT42645.400S Wed Jun 28 22:35:43 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.982462 -0.441021 -0.469101 -0.432430 -0.842741 0.600611 0.398572 0.342337 0.334270 0.341188 -0.650127 0.519798 -0.655593 0.546758 0.554481 0.365389 -0.615624 0.350731 -0.630153 0.343587 -0.619212 0.339084 0.336734 1.00000 -24.65970 -24.65592 -24.65207 -19.19612 -19.19295 -19.15671 -19.15339 -19.15181 -19.13866 -6.86897 -1.21060 -1.16969 -1.16424 -1.09764 -1.09600 -1.04360 -1.04013 -1.03722 -1.02417 -0.60138 -0.59478 -0.58995 -0.58314 -0.58005 -0.56125 -0.55564 -0.55251 -0.53628 -0.51294 -0.50819 -0.45668 -0.45100 -0.43288 -0.43093 -0.42771 -0.41837 -0.41525 -0.40269 -0.39874 -0.39760 -0.38252 -0.37659 -0.35711 -0.35205 -0.34873 -0.33975 -0.00914 0.00987 0.02210 0.03060 0.04328 0.07122 0.07867 0.09066 0.10952 0.11505 0.12074 0.12890 0.13461 0.13892 0.14265 0.14579 0.15545 0.16411 0.17067 0.17135 0.17513 0.18215 0.18458 0.18857 0.19360 0.20004 0.21243 0.21427 0.22355 0.22870 0.24298 0.24836 0.25485 0.26210 0.26372 0.27057 0.27467 0.28194 0.28695 0.29397 0.30388 0.30658 0.32477 0.32975 0.33619 0.33872 0.34748 0.37102 0.38392 0.38792 0.39402 0.41797 0.44038 0.46344 0.47444 0.48085 0.48795 0.49107 0.50434 0.51103 0.51161 0.52270 0.52824 0.53699 0.54390 0.54523 0.56441 0.59537 0.61904 0.62273 0.64895 0.66528 0.66965 0.76293 0.88704 0.89996 0.91289 0.93334 0.93586 0.94144 0.95482 0.98241 0.98362 0.99736 1.00228 1.00919 1.01675 1.03591 1.04765 1.06389 1.07815 1.08781 1.10033 1.16944 1.17504 1.18141 1.20415 1.21406 1.23880 1.26021 1.27696 1.28564 1.29550 1.31357 1.31519 1.34814 1.34937 1.36158 1.37507 1.38219 1.39299 1.40656 1.42062 1.42850 1.43454 1.43696 1.44862 1.45936 1.47766 1.49351 1.51502 1.56445 1.58949 1.59564 1.60660 1.62731 1.64442 1.65263 1.68979 1.70513 1.71960 1.74371 1.79488 1.83253 1.85635 1.86940 1.92284 1.93786 1.96053 1.97897 1.99710 2.00411 2.02163 2.04303 2.04830 2.10175 2.12908 2.16492 2.18466 2.20722 2.24446 2.26309 2.29712 2.36139 2.37606 2.40204 2.45540 2.55146 2.56012 2.57678 2.60089 2.62620 2.66490 2.68334 2.70678 2.72418 2.77027 2.77818 2.79787 2.81386 3.09963 3.10602 3.11930 3.12294 3.13317 3.13480 3.18374 3.19731 3.20929 3.24933 3.26207 3.27624 3.27928 3.28055 3.31306 3.32286 3.46840 3.47691 3.50013 3.64968 3.68339 3.70538 3.76802 3.79147 3.79843 3.80530 3.81511 3.81936 3.82907 3.83800 3.84467 3.85082 3.86262 3.86479 3.88802 3.90723 3.91228 3.93944 3.96648 4.07917 4.20190 4.22818 4.35418 4.63253 4.65925 4.94171 4.95119 4.95712 5.01447 5.09283 5.10761 5.25160 5.33264 5.34643 5.36511 5.51936 5.57713 5.60048 5.60678 5.66031 5.68256 5.75423 5.75750 6.29536 6.30408 6.34517 6.40023 6.43985 6.50844 6.56162 6.61613 6.64142 14.53232 49.82535 49.83309 49.86426 49.87616 49.89072 49.93562 66.81982 66.82916 66.84017 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.000787 -0.457333 -0.458479 -0.444978 -0.799683 0.558588 0.386709 0.340398 0.339649 0.339962 -0.621822 0.518170 -0.583606 0.521460 0.558482 0.366847 -0.659540 0.354037 -0.643035 0.344581 -0.643555 0.343274 0.339086 1.00000 -6.21780993e-01 7.80525934e-01 7.19372995e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5804 1.9839 0.1828 2.5430 36.3119 -50.8695 -54.4328 -4.5582 -2.1474 -1.1098 59.3087 -27.8727 -31.4359 -4.5582 -2.1474 -1.1098 -194.4961 18.2878 -9.3903 -5.8342 -1.0781 7.4765 34.6140 0.5210 13.6445 8.5286 -228.8097 -371.3501 -231.5397 154.9650 58.3193 -93.5727 -11.5456 -21.9386 9.4212 -532.0372 -308.5638 -132.9827 -19.4385 -6.3765 30.5001 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0169732 7.83E-9 2.226E-5 38.5562314,-15.1876475,-23.3685839,18.4458072,1.061106,1.2931542 C01 [X(B1F3H13O6)] 0.4122087 0.9108086 -0.0389755 -0.000041456 0.000028859 -0.000008036 0.000012611 -0.000039950 0.000019908 0.000048288 -0.000002256 0.000030665 0.000008331 0.000007680 -0.000001263 -0.000031750 0.000002854 0.000021567 0.000055214 -0.000007601 0.000010445 -0.000022021 -0.000024262 -0.000001292 -0.000014151 0.000038400 0.000016496 -0.000012224 0.000012215 -0.000046293 -0.000001943 -0.000024075 -0.000017797 -0.000011769 -0.000011712 -0.000009669 0.000032994 -0.000014142 -0.000022737 -0.000023804 0.000018527 0.000000692 0.000002680 -0.000018420 0.000006583 -0.000004420 0.000030883 0.000028661 -0.000001747 0.000019336 0.000007334 -0.000023054 0.000020694 -0.000025227 -0.000005733 0.000013672 -0.000026512 -0.000003580 0.000012062 -0.000009525 0.000010791 0.000001330 0.000028278 0.000017791 -0.000021745 -0.000024622 0.000006152 -0.000037238 -0.000024038 0.000002800 -0.000005110 0.000046383 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.343,-.7336,-.1372;-.9846,-.1264,-1.2527;1.0038,-1.0262,-.5273;-.3342,.1896,.9356;-1.0165,-1.9346,.3128;-2.3952,-1.7296,.716;2.2208,.172,-.6237;5.2215,1.1013,1.2047;.9388,3.2123,.4515;-2.8375,.317,-1.1901;2.7663,.9919,-.5797;2.2247,1.6503,.0065;-3.4041,-1.4981,.9061;-3.633,-.7505,.2225;3.6607,.7733,-.1215;-3.4811,-1.1292,1.8007;1.3118,2.4434,.9037;.5753,1.8143,1.006;4.983,.4298,.5506;5.7089,.4275,-.0886;-3.7389,.3154,-.8212;-4.3202,.0471,-1.5458;-.9765,-2.6474,-.3386; Gaussian 16 GINC-DEPAZ15 LAMSABHI Optimization basicity/ CONF31 water EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.343,-.7336,-.1372;-.9846,-.1264,-1.2527;1.0038,-1.0262,-.5273;-.3342,.1896,.9356;-1.0165,-1.9346,.3128;-2.3952,-1.7296,.716;2.2208,.172,-.6237;5.2215,1.1013,1.2047;.9388,3.2123,.4515;-2.8375,.317,-1.1901;2.7663,.9919,-.5797;2.2247,1.6503,.0065;-3.4041,-1.4982,.9061;-3.633,-.7505,.2225;3.6607,.7733,-.1215;-3.4811,-1.1292,1.8007;1.3118,2.4434,.9037;.5753,1.8143,1.006;4.983,.4298,.5506;5.7089,.4275,-.0886;-3.7389,.3154,-.8212;-4.3202,.0471,-1.5458;-.9765,-2.6474,-.3386; Optimization basicity/ CONF31 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 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/basicity/water/CONF31/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.4229 1.4324 1.4153 1.4486 1.7106 1.451 0.9664 1.0524 0.9858 0.9672 0.9668 0.9739 1.0346 1.0284 1.5058 1.0385 0.9708 1.4956 1.5226 0.9739 0.9673 0.9669 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 107.3143 108.5866 112.8091 109.5004 110.6302 107.954 122.7697 114.2601 112.5187 109.3146 105.3631 108.9235 109.759 104.5198 109.0302 108.3871 111.9661 105.7254 100.418 110.8556 105.2742 111.1422 101.5349 105.8462 111.573 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 3 11 13 11 5 3 11 13 11 6 7 12 14 15 6 7 12 14 15 13 11 17 21 19 13 11 17 21 19 10 18 1 1 23 10 18 1 1 23 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.8568 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.011 172.3172 171.2029 179.3728 179.2115 182.0751 177.5742 178.7173 179.4128 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 16 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 3 3 3 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 76.8004 -40.8824 -159.7468 -59.2139 66.2076 -179.4332 -54.0117 60.7694 -173.8091 17.6504 132.9457 32.9232 -81.5797 -92.3059 153.1913 -113.0796 -2.3323 131.6842 -117.5686 -135.3827 107.74 -20.5391 -137.4165 -0.6216 110.4171 113.7507 -135.2106 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00096 0.00115 0.00160 0.00227 0.00299 0.00796 0.00821 0.00944 0.01068 0.01289 0.01295 0.01505 0.01711 0.02026 0.02239 0.02316 0.02553 0.02608 0.02813 0.02860 0.03043 0.03384 0.03819 0.03847 0.04192 0.04424 0.04599 0.04713 0.05233 0.05859 0.05962 0.06655 0.07442 0.07994 0.08303 0.08578 0.08814 0.08959 0.09189 0.09946 0.10532 0.13855 0.17070 0.19132 0.23925 0.25948 0.29178 0.31171 0.34076 0.34431 0.35627 0.38287 0.44740 0.48292 0.48623 0.50778 0.51878 0.52013 0.52186 0.52191 0.52214 0.77016 0.94594 Angle between quadratic step and forces= 68.60 degrees. 1 2 3 0.00213135 0.00000477 0.00000000 0.00000143 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.68897 2.70677 2.67462 2.73744 3.23251 2.74207 1.82629 1.98880 1.86290 1.82782 1.82703 1.84039 1.95508 1.94334 2.84557 1.96257 1.83454 2.82634 2.87727 1.84050 1.82785 1.82714 1.87299 1.89519 1.96889 1.91114 1.93086 1.88415 2.14274 1.99422 1.96382 1.90790 1.83893 1.90107 1.91566 1.82421 1.90294 1.89171 1.95418 1.84526 1.75263 1.93479 1.83738 1.93980 1.77212 1.84737 1.94732 3.01692 2.91489 3.00750 2.98805 3.13065 3.12783 3.17781 3.09925 3.11921 3.13134 1.34042 -0.71353 -2.78811 -1.03348 1.15554 -3.13170 -0.94268 1.06063 -3.03354 0.30806 2.32034 0.57462 -1.42383 -1.61104 2.67369 -1.97361 -0.04071 2.29832 -2.05196 -2.36287 1.88042 -0.35848 -2.39837 -0.01085 1.92714 1.98532 -2.35987 -0.00003 0.00002 -0.00000 0.00000 -0.00002 -0.00004 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00002 -0.00000 0.00003 0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00032 0.00016 -0.00010 0.00018 -0.00136 -0.00292 0.00001 0.00097 0.00012 0.00002 0.00000 -0.00006 -0.00036 0.00010 0.00144 -0.00050 -0.00000 0.00159 -0.00039 -0.00002 -0.00000 -0.00000 0.00019 0.00025 -0.00009 -0.00015 -0.00020 0.00000 -0.00072 0.00009 0.00012 0.00019 -0.00006 0.00003 -0.00048 -0.00011 0.00004 -0.00008 0.00008 -0.00012 -0.00017 -0.00011 0.00009 0.00099 0.00015 -0.00004 0.00009 0.00024 -0.00010 -0.00016 -0.00022 -0.00049 0.00004 -0.00045 -0.00034 -0.00009 -0.00019 -0.00414 -0.00446 -0.00425 -0.00112 -0.00068 -0.00116 -0.00072 -0.00086 -0.00042 0.00183 0.00110 0.00129 0.00138 0.00090 0.00099 0.00138 0.00116 0.00168 0.00146 0.00109 0.00030 0.00069 -0.00010 -0.00067 -0.00064 -0.00078 -0.00075 -0.00032 0.00016 -0.00010 0.00018 -0.00136 -0.00292 0.00001 0.00097 0.00012 0.00002 0.00000 -0.00006 -0.00036 0.00010 0.00144 -0.00050 -0.00000 0.00159 -0.00039 -0.00002 -0.00000 -0.00000 0.00019 0.00025 -0.00009 -0.00015 -0.00020 0.00000 -0.00072 0.00009 0.00012 0.00019 -0.00006 0.00003 -0.00048 -0.00011 0.00004 -0.00008 0.00008 -0.00012 -0.00017 -0.00011 0.00009 0.00099 0.00015 -0.00004 0.00009 0.00024 -0.00010 -0.00016 -0.00022 -0.00049 0.00004 -0.00045 -0.00034 -0.00009 -0.00019 -0.00414 -0.00446 -0.00425 -0.00112 -0.00068 -0.00116 -0.00072 -0.00086 -0.00042 0.00183 0.00110 0.00129 0.00138 0.00090 0.00099 0.00138 0.00116 0.00168 0.00146 0.00109 0.00030 0.00069 -0.00010 -0.00067 -0.00064 -0.00078 -0.00075 2.68865 2.70693 2.67452 2.73762 3.23116 2.73915 1.82630 1.98977 1.86301 1.82784 1.82704 1.84033 1.95472 1.94344 2.84701 1.96208 1.83454 2.82793 2.87689 1.84048 1.82784 1.82714 1.87317 1.89544 1.96881 1.91099 1.93066 1.88416 2.14201 1.99430 1.96394 1.90809 1.83887 1.90111 1.91518 1.82410 1.90297 1.89163 1.95425 1.84514 1.75246 1.93469 1.83747 1.94079 1.77227 1.84733 1.94741 3.01716 2.91479 3.00734 2.98784 3.13016 3.12787 3.17736 3.09891 3.11912 3.13116 1.33628 -0.71800 -2.79236 -1.03460 1.15486 -3.13286 -0.94340 1.05977 -3.03396 0.30989 2.32144 0.57591 -1.42245 -1.61014 2.67468 -1.97223 -0.03955 2.30000 -2.05050 -2.36179 1.88071 -0.35779 -2.39847 -0.01152 1.92650 1.98455 -2.36062 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000011 0.006249 0.002130 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.854880e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 662.3290206078 23 23 23 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) -0.0204289100 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.422939 0.000000 1.432362 2.299910 0.000000 1.415347 2.304736 2.325584 0.000000 1.448592 2.391928 2.369010 2.316382 0.000000 2.435417 2.904417 3.686919 2.824729 1.451043 0.000000 2.762260 3.280222 1.710573 2.993315 3.974233 5.168962 0.000000 6.010920 6.786908 5.031384 5.636442 6.994569 8.140416 3.634595 0.000000 4.190371 4.213209 4.350451 3.315307 5.507481 5.967175 3.470291 4.833675 0.000000 2.904251 1.906220 4.122957 3.286526 3.262583 2.831463 5.092028 8.443779 5.033717 0.000000 3.583454 3.971572 2.679921 3.543031 4.865208 5.977151 0.985802 3.037043 3.054989 5.677236 0.000000 3.506698 3.878492 2.989838 3.089510 4.842576 5.768068 1.607043 3.273727 2.071559 5.369928 1.034586 0.000000 3.323128 3.520797 4.659039 3.503385 2.498677 1.052429 6.063782 9.013731 6.423063 2.830142 6.817779 6.511991 0.000000 3.309631 3.095136 4.705098 3.503476 2.873425 1.653558 5.986202 9.099231 6.054564 1.941115 6.680648 6.334349 1.038550 0.000000 4.277918 4.864986 3.234490 4.173406 5.421888 6.606001 1.639175 2.074232 3.699331 6.601240 1.028371 1.687386 7.491773 7.459104 0.000000 3.709393 4.069600 5.054149 3.520047 2.989522 1.648130 6.331116 9.003667 6.340703 3.383876 7.013982 6.595585 0.970797 1.630058 7.636739 0.000000 3.730303 4.065493 3.765707 2.791055 4.993685 5.584875 2.884211 4.144541 0.966825 5.111047 2.534335 1.505809 6.146215 5.925923 3.058970 6.044867 0.000000 2.939750 3.361875 3.256218 1.863322 4.131447 4.633298 2.839168 4.704727 1.547174 4.325811 2.826859 1.935572 5.178681 4.990255 3.445892 5.074539 0.973949 0.000000 5.494809 6.258909 4.372163 5.336531 6.452918 7.689449 3.012443 0.967242 4.909878 8.012666 2.550899 3.064863 8.613173 8.702653 1.522587 8.696807 4.201976 4.642359 0.000000 6.162546 6.816624 4.944121 6.133964 7.139435 8.424801 3.538164 1.537553 5.549851 8.617871 3.036273 3.693781 9.367251 9.421088 2.077554 9.510536 4.937959 5.429130 0.967254 0.000000 3.619376 2.822610 4.937479 3.833253 3.709451 2.889728 5.964688 9.220061 5.647327 0.973894 6.544707 6.166981 2.526811 1.495634 7.446617 3.004666 5.745711 4.919146 8.829801 9.476840 0.000000 4.290793 3.352846 5.525684 4.697351 4.277326 3.460844 6.606840 9.985940 6.454805 1.548409 7.214154 6.914888 3.039467 2.057961 8.139366 3.645061 6.592545 5.796620 9.544078 10.141553 0.966880 0.000000 2.026016 2.681637 2.566255 3.175677 0.966433 1.991777 4.272397 7.406074 6.215197 3.602226 5.226072 5.370068 2.960257 3.312105 5.766477 3.626928 5.718076 4.911576 6.765780 7.362961 4.079444 4.460642 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5701,-.5805,.1447;1.09,.1576,1.2446;-.645,-1.1995,.5829;.2878,.3202,-.91;1.4985,-1.5746,-.3535;2.7656,-1.0324,-.8078;-2.1143,-.3397,.7496;-5.3275,-.1658,-.9402;-1.6684,2.9312,-.3206;2.7721,1.0452,1.116;-2.8463,.3205,.7423;-2.5095,1.0967,.147;3.6772,-.5576,-1.0338;3.7442,.2181,-.3465;-3.6782,-.1085,.3164;3.6222,-.1742,-1.9239;-1.8597,2.0976,-.7715;-.9961,1.6706,-.9145;-4.9029,-.7627,-.3085;-5.5776,-.9491,.359;3.6292,1.2691,.7114;4.2894,1.1469,1.4071;1.6636,-2.2802,.2858; 1.5942701 0.3801190 0.3539489 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= 298 RedAO= T EigKep= 2.59D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.016973211469 -784.016973211 1 7.814083640447e+02 -3.170906176118e+03 9.431605454361e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. 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= 44551 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.88D+01 8.02D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.76D+00 1.40D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.74D-02 1.59D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.98D-05 8.00D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 8.44D-08 2.23D-05. 47 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 9.72D-11 6.98D-07. 5 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 8.42D-14 2.65D-08. 1 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 9.44D-17 1.68D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 398 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.373 3.359 77.828 -0.820 -0.332 74.693 77.272 2.672 74.041 -0.761 -1.248 72.442 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5775.900S Wed Jun 28 22:48:15 2023 -24.65970 -24.65592 -24.65207 -19.19612 -19.19295 -19.15671 -19.15339 -19.15181 -19.13866 -6.86897 -1.21060 -1.16969 -1.16424 -1.09764 -1.09600 -1.04360 -1.04012 -1.03722 -1.02417 -0.60138 -0.59478 -0.58995 -0.58314 -0.58005 -0.56125 -0.55564 -0.55251 -0.53628 -0.51294 -0.50819 -0.45668 -0.45100 -0.43288 -0.43093 -0.42771 -0.41837 -0.41525 -0.40269 -0.39874 -0.39760 -0.38252 -0.37659 -0.35711 -0.35205 -0.34873 -0.33975 -0.00914 0.00987 0.02210 0.03060 0.04328 0.07122 0.07867 0.09066 0.10952 0.11505 0.12074 0.12890 0.13461 0.13892 0.14265 0.14579 0.15545 0.16411 0.17067 0.17135 0.17513 0.18215 0.18458 0.18857 0.19360 0.20004 0.21243 0.21427 0.22355 0.22870 0.24298 0.24836 0.25485 0.26210 0.26372 0.27057 0.27467 0.28194 0.28695 0.29397 0.30388 0.30658 0.32477 0.32975 0.33619 0.33872 0.34748 0.37102 0.38392 0.38792 0.39402 0.41797 0.44038 0.46344 0.47444 0.48085 0.48795 0.49107 0.50434 0.51103 0.51161 0.52270 0.52824 0.53699 0.54390 0.54523 0.56441 0.59537 0.61904 0.62273 0.64895 0.66528 0.66965 0.76293 0.88704 0.89996 0.91289 0.93334 0.93586 0.94144 0.95482 0.98241 0.98362 0.99736 1.00228 1.00919 1.01675 1.03591 1.04765 1.06389 1.07815 1.08781 1.10033 1.16944 1.17504 1.18141 1.20415 1.21406 1.23880 1.26021 1.27696 1.28564 1.29550 1.31357 1.31519 1.34814 1.34937 1.36158 1.37507 1.38219 1.39299 1.40656 1.42062 1.42850 1.43454 1.43696 1.44862 1.45936 1.47766 1.49351 1.51502 1.56445 1.58949 1.59564 1.60660 1.62731 1.64442 1.65263 1.68979 1.70513 1.71960 1.74371 1.79488 1.83253 1.85635 1.86940 1.92284 1.93786 1.96053 1.97897 1.99710 2.00411 2.02163 2.04303 2.04830 2.10175 2.12908 2.16492 2.18466 2.20722 2.24446 2.26309 2.29712 2.36139 2.37606 2.40204 2.45540 2.55146 2.56012 2.57678 2.60089 2.62620 2.66490 2.68334 2.70678 2.72418 2.77027 2.77818 2.79787 2.81386 3.09963 3.10602 3.11930 3.12294 3.13317 3.13480 3.18374 3.19731 3.20929 3.24933 3.26207 3.27624 3.27928 3.28055 3.31306 3.32286 3.46840 3.47691 3.50013 3.64968 3.68339 3.70538 3.76802 3.79147 3.79843 3.80530 3.81511 3.81936 3.82907 3.83800 3.84467 3.85082 3.86262 3.86479 3.88802 3.90724 3.91228 3.93944 3.96648 4.07917 4.20190 4.22818 4.35418 4.63253 4.65925 4.94171 4.95119 4.95712 5.01447 5.09283 5.10761 5.25160 5.33264 5.34643 5.36511 5.51936 5.57713 5.60048 5.60678 5.66031 5.68256 5.75423 5.75750 6.29536 6.30408 6.34517 6.40023 6.43985 6.50844 6.56162 6.61613 6.64142 14.53232 49.82535 49.83309 49.86426 49.87616 49.89072 49.93562 66.81982 66.82916 66.84017 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.000786 -0.457333 -0.458478 -0.444978 -0.799683 0.558588 0.386709 0.340398 0.339649 0.339961 -0.621822 0.518169 -0.583606 0.521460 0.558482 0.366847 -0.659540 0.354037 -0.643035 0.344581 -0.643555 0.343274 0.339086 1.00000 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 1.000786 -0.457333 -0.458478 -0.444978 -0.460597 0.841539 0.863289 0.034146 0.041945 0.039681 1.00000 -6.21780842e-01 7.80526686e-01 7.19368781e-02 8.23725569e+01 3.35878206e+00 7.78279801e+01 -8.20072508e-01 -3.31731257e-01 7.46931359e+01 -8.2098 -1.2472 -0.0013 -0.0005 0.0002 18.7782 27.2345 31.0361 43.3790 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -784.0169732 2.626E-9 2.226E-5 0.1723442 0.1906844 -783.8262889 -783.8253447 -783.8922782 38.5562344,-15.1876483,-23.3685861,18.445806,1.0611043,1.2931545 C01 [X(B1F3H13O6)] 0.4122083 0.9108092 -0.038975 2.4177627 0.1273802 -0.0128039 0.1256027 2.353519 -0.0806687 0.0461948 -0.048833 2.2381953 -0.9133622 0.1396587 -0.2431005 0.1733104 -0.76729 0.2719854 -0.280553 0.2585819 -1.013739 -1.4963803 -0.0743312 0.194091 -0.0621159 -0.7329898 -0.0210542 0.2236795 -0.0107536 -0.6247227 -0.6380478 -0.0960588 -0.0198624 -0.1423875 -1.0487374 -0.3600708 -0.0476867 -0.3663674 -0.953935 -1.4952019 -0.1704734 0.1915334 -0.1975667 -1.2702976 0.1635771 0.2234207 0.1681315 -0.7939187 1.7174535 -0.2432348 -0.3808342 -0.3031168 0.4424122 0.0777062 -0.3871706 0.0699679 0.4550601 0.7070368 0.3090091 0.0060716 0.3842974 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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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.343,-.7336,-.1372;-.9846,-.1264,-1.2527;1.0038,-1.0262,-.5273;-.3342,.1896,.9356;-1.0165,-1.9346,.3128;-2.3952,-1.7296,.716;2.2208,.172,-.6237;5.2215,1.1013,1.2047;.9388,3.2123,.4515;-2.8375,.317,-1.1901;2.7663,.9919,-.5797;2.2247,1.6503,.0065;-3.4041,-1.4981,.9061;-3.633,-.7505,.2225;3.6607,.7733,-.1215;-3.4811,-1.1292,1.8007;1.3118,2.4434,.9037;.5753,1.8143,1.006;4.983,.4298,.5506;5.7089,.4275,-.0886;-3.7389,.3154,-.8212;-4.3202,.0471,-1.5458;-.9765,-2.6474,-.3386; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.343,-.7336,-.1372;-.9846,-.1264,-1.2527;1.0038,-1.0262,-.5273;-.3342,.1896,.9356;-1.0165,-1.9346,.3128;-2.3952,-1.7296,.716;2.2208,.172,-.6237;5.2215,1.1013,1.2047;.9388,3.2123,.4515;-2.8375,.317,-1.1901;2.7663,.9919,-.5797;2.2247,1.6503,.0065;-3.4041,-1.4982,.9061;-3.633,-.7505,.2225;3.6607,.7733,-.1215;-3.4811,-1.1292,1.8007;1.3118,2.4434,.9037;.5753,1.8143,1.006;4.983,.4298,.5506;5.7089,.4275,-.0886;-3.7389,.3154,-.8212;-4.3202,.0471,-1.5458;-.9765,-2.6474,-.3386; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #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 basicity/ CONF31 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 662.3290206078 23 23 23 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) -0.0204289100 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.422939 0.000000 1.432362 2.299910 0.000000 1.415347 2.304736 2.325584 0.000000 1.448592 2.391928 2.369010 2.316382 0.000000 2.435417 2.904417 3.686919 2.824729 1.451043 0.000000 2.762260 3.280222 1.710573 2.993315 3.974233 5.168962 0.000000 6.010920 6.786908 5.031384 5.636442 6.994569 8.140416 3.634595 0.000000 4.190371 4.213209 4.350451 3.315307 5.507481 5.967175 3.470291 4.833675 0.000000 2.904251 1.906220 4.122957 3.286526 3.262583 2.831463 5.092028 8.443779 5.033717 0.000000 3.583454 3.971572 2.679921 3.543031 4.865208 5.977151 0.985802 3.037043 3.054989 5.677236 0.000000 3.506698 3.878492 2.989838 3.089510 4.842576 5.768068 1.607043 3.273727 2.071559 5.369928 1.034586 0.000000 3.323128 3.520797 4.659039 3.503385 2.498677 1.052429 6.063782 9.013731 6.423063 2.830142 6.817779 6.511991 0.000000 3.309631 3.095136 4.705098 3.503476 2.873425 1.653558 5.986202 9.099231 6.054564 1.941115 6.680648 6.334349 1.038550 0.000000 4.277918 4.864986 3.234490 4.173406 5.421888 6.606001 1.639175 2.074232 3.699331 6.601240 1.028371 1.687386 7.491773 7.459104 0.000000 3.709393 4.069600 5.054149 3.520047 2.989522 1.648130 6.331116 9.003667 6.340703 3.383876 7.013982 6.595585 0.970797 1.630058 7.636739 0.000000 3.730303 4.065493 3.765707 2.791055 4.993685 5.584875 2.884211 4.144541 0.966825 5.111047 2.534335 1.505809 6.146215 5.925923 3.058970 6.044867 0.000000 2.939750 3.361875 3.256218 1.863322 4.131447 4.633298 2.839168 4.704727 1.547174 4.325811 2.826859 1.935572 5.178681 4.990255 3.445892 5.074539 0.973949 0.000000 5.494809 6.258909 4.372163 5.336531 6.452918 7.689449 3.012443 0.967242 4.909878 8.012666 2.550899 3.064863 8.613173 8.702653 1.522587 8.696807 4.201976 4.642359 0.000000 6.162546 6.816624 4.944121 6.133964 7.139435 8.424801 3.538164 1.537553 5.549851 8.617871 3.036273 3.693781 9.367251 9.421088 2.077554 9.510536 4.937959 5.429130 0.967254 0.000000 3.619376 2.822610 4.937479 3.833253 3.709451 2.889728 5.964688 9.220061 5.647327 0.973894 6.544707 6.166981 2.526811 1.495634 7.446617 3.004666 5.745711 4.919146 8.829801 9.476840 0.000000 4.290793 3.352846 5.525684 4.697351 4.277326 3.460844 6.606840 9.985940 6.454805 1.548409 7.214154 6.914888 3.039467 2.057961 8.139366 3.645061 6.592545 5.796620 9.544078 10.141553 0.966880 0.000000 2.026016 2.681637 2.566255 3.175677 0.966433 1.991777 4.272397 7.406074 6.215197 3.602226 5.226072 5.370068 2.960257 3.312105 5.766477 3.626928 5.718076 4.911576 6.765780 7.362961 4.079444 4.460642 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5701,-.5805,.1447;1.09,.1576,1.2446;-.645,-1.1995,.5829;.2878,.3202,-.91;1.4985,-1.5746,-.3535;2.7656,-1.0324,-.8078;-2.1143,-.3397,.7496;-5.3275,-.1658,-.9402;-1.6684,2.9312,-.3206;2.7721,1.0452,1.116;-2.8463,.3205,.7423;-2.5095,1.0967,.147;3.6772,-.5576,-1.0338;3.7442,.2181,-.3465;-3.6782,-.1085,.3164;3.6222,-.1742,-1.9239;-1.8597,2.0976,-.7715;-.9961,1.6706,-.9145;-4.9029,-.7627,-.3085;-5.5776,-.9491,.359;3.6292,1.2691,.7114;4.2894,1.1469,1.4071;1.6636,-2.2802,.2858; 1.5942701 0.3801190 0.3539489 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= 298 RedAO= T EigKep= 2.59D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.016973211457 -784.016973211 1 7.814083855625e+02 -3.170906186093e+03 9.431605338932e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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. PT105.800S Wed Jun 28 22:48:29 2023 -24.65970 -24.65592 -24.65207 -19.19612 -19.19295 -19.15671 -19.15339 -19.15181 -19.13866 -6.86897 -1.21060 -1.16969 -1.16424 -1.09764 -1.09600 -1.04360 -1.04013 -1.03722 -1.02417 -0.60138 -0.59478 -0.58995 -0.58314 -0.58005 -0.56125 -0.55564 -0.55251 -0.53628 -0.51294 -0.50819 -0.45668 -0.45100 -0.43288 -0.43093 -0.42771 -0.41837 -0.41525 -0.40269 -0.39874 -0.39760 -0.38252 -0.37659 -0.35711 -0.35205 -0.34873 -0.33975 -0.00914 0.00987 0.02210 0.03060 0.04328 0.07122 0.07867 0.09066 0.10952 0.11505 0.12074 0.12890 0.13461 0.13892 0.14265 0.14579 0.15545 0.16411 0.17067 0.17135 0.17513 0.18215 0.18458 0.18857 0.19360 0.20004 0.21243 0.21427 0.22355 0.22870 0.24298 0.24836 0.25485 0.26210 0.26372 0.27057 0.27467 0.28194 0.28695 0.29397 0.30388 0.30658 0.32477 0.32975 0.33619 0.33872 0.34748 0.37102 0.38392 0.38792 0.39402 0.41797 0.44038 0.46344 0.47444 0.48085 0.48795 0.49107 0.50434 0.51103 0.51161 0.52270 0.52824 0.53699 0.54390 0.54523 0.56441 0.59537 0.61904 0.62273 0.64895 0.66528 0.66965 0.76293 0.88704 0.89996 0.91289 0.93334 0.93586 0.94144 0.95482 0.98241 0.98362 0.99736 1.00228 1.00919 1.01675 1.03591 1.04765 1.06389 1.07815 1.08781 1.10033 1.16944 1.17504 1.18141 1.20415 1.21406 1.23880 1.26021 1.27696 1.28564 1.29550 1.31357 1.31519 1.34814 1.34937 1.36158 1.37507 1.38219 1.39299 1.40656 1.42062 1.42850 1.43454 1.43696 1.44862 1.45936 1.47766 1.49351 1.51502 1.56445 1.58949 1.59564 1.60660 1.62731 1.64442 1.65263 1.68979 1.70513 1.71960 1.74371 1.79488 1.83253 1.85635 1.86940 1.92284 1.93786 1.96053 1.97897 1.99710 2.00411 2.02163 2.04303 2.04830 2.10175 2.12908 2.16492 2.18466 2.20722 2.24446 2.26309 2.29712 2.36139 2.37606 2.40204 2.45540 2.55146 2.56012 2.57678 2.60089 2.62620 2.66490 2.68334 2.70678 2.72418 2.77027 2.77818 2.79787 2.81386 3.09963 3.10602 3.11930 3.12294 3.13317 3.13480 3.18374 3.19731 3.20929 3.24933 3.26207 3.27624 3.27928 3.28055 3.31306 3.32286 3.46840 3.47691 3.50013 3.64968 3.68339 3.70538 3.76802 3.79147 3.79843 3.80530 3.81511 3.81936 3.82907 3.83800 3.84467 3.85082 3.86262 3.86479 3.88802 3.90723 3.91228 3.93944 3.96648 4.07917 4.20190 4.22818 4.35418 4.63253 4.65925 4.94171 4.95119 4.95712 5.01447 5.09283 5.10761 5.25160 5.33264 5.34643 5.36511 5.51936 5.57713 5.60048 5.60678 5.66031 5.68256 5.75423 5.75750 6.29536 6.30408 6.34517 6.40023 6.43985 6.50844 6.56162 6.61613 6.64142 14.53232 49.82535 49.83309 49.86426 49.87616 49.89072 49.93562 66.81982 66.82916 66.84017 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.000787 -0.457333 -0.458479 -0.444978 -0.799683 0.558588 0.386709 0.340398 0.339649 0.339962 -0.621822 0.518170 -0.583606 0.521460 0.558482 0.366847 -0.659540 0.354037 -0.643035 0.344581 -0.643556 0.343275 0.339086 1.00000 -1.5804 1.9839 0.1828 2.5430 36.3119 -50.8695 -54.4328 -4.5582 -2.1474 -1.1098 59.3087 -27.8727 -31.4359 -4.5582 -2.1474 -1.1098 -194.4961 18.2878 -9.3903 -5.8342 -1.0781 7.4765 34.6140 0.5210 13.6445 8.5286 -228.8095 -371.3500 -231.5397 154.9650 58.3193 -93.5727 -11.5456 -21.9386 9.4212 -532.0371 -308.5637 -132.9827 -19.4384 -6.3765 30.5001 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF31 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0169732 RMSD=3.377e-09 Dipole=0.4122084,0.9108084,-0.0389758 Quadrupole=38.5562315,-15.1876475,-23.368584,18.4458084,1.0611078,1.2931545 PG=C01 [X(B1F3H13O6)] 0 -0.3430462531 -0.7335536172 -0.1371768682 0 -0.9846470286 -0.126425667 -1.25274827 0 1.0037561847 -1.0261542933 -0.5272644416 0 -0.3342350602 0.1896342793 0.9356019307 0 -1.0164643943 -1.9345794312 0.3127825032 0 -2.3951993982 -1.7295561149 0.7159954101 0 2.2208263006 0.1719728532 -0.623655489 0 5.2214761322 1.1013157032 1.2046513309 0 0.9388207961 3.212260326 0.4515339525 0 -2.837518966 0.3169879111 -1.1900988104 0 2.766304526 0.9919269523 -0.5796690222 0 2.2247427817 1.6502957942 0.0065297645 0 -3.4041241545 -1.4981497861 0.9060738084 0 -3.6330267614 -0.7505053617 0.222541261 0 3.6606514024 0.7733440567 -0.1215079621 0 -3.4811440333 -1.12918382 1.8007123427 0 1.311813488 2.4434084863 0.9037432195 0 0.5753387619 1.8143449925 1.0060255173 0 4.9829681698 0.4298236351 0.5506098555 0 5.7089476615 0.4274733342 -0.0885527358 0 -3.7388612839 0.3154323268 -0.8212491381 0 -4.3201544789 0.0470662872 -1.545773481 0 -0.9765397128 -2.647415726 -0.3385718701 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.343,-.7336,-.1372;-.9846,-.1264,-1.2527;1.0038,-1.0262,-.5273;-.3342,.1896,.9356;-1.0165,-1.9346,.3128;-2.3952,-1.7296,.716;2.2208,.172,-.6237;5.2215,1.1013,1.2047;.9388,3.2123,.4515;-2.8375,.317,-1.1901;2.7663,.9919,-.5797;2.2247,1.6503,.0065;-3.4041,-1.4982,.9061;-3.633,-.7505,.2225;3.6607,.7733,-.1215;-3.4811,-1.1292,1.8007;1.3118,2.4434,.9037;.5753,1.8143,1.006;4.983,.4298,.5506;5.7089,.4275,-.0886;-3.7389,.3154,-.8212;-4.3202,.0471,-1.5458;-.9765,-2.6474,-.3386; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=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=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF31 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 662.3290206078 23 23 23 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) -0.0204289100 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.422939 0.000000 1.432362 2.299910 0.000000 1.415347 2.304736 2.325584 0.000000 1.448592 2.391928 2.369010 2.316382 0.000000 2.435417 2.904417 3.686919 2.824729 1.451043 0.000000 2.762260 3.280222 1.710573 2.993315 3.974233 5.168962 0.000000 6.010920 6.786908 5.031384 5.636442 6.994569 8.140416 3.634595 0.000000 4.190371 4.213209 4.350451 3.315307 5.507481 5.967175 3.470291 4.833675 0.000000 2.904251 1.906220 4.122957 3.286526 3.262583 2.831463 5.092028 8.443779 5.033717 0.000000 3.583454 3.971572 2.679921 3.543031 4.865208 5.977151 0.985802 3.037043 3.054989 5.677236 0.000000 3.506698 3.878492 2.989838 3.089510 4.842576 5.768068 1.607043 3.273727 2.071559 5.369928 1.034586 0.000000 3.323128 3.520797 4.659039 3.503385 2.498677 1.052429 6.063782 9.013731 6.423063 2.830142 6.817779 6.511991 0.000000 3.309631 3.095136 4.705098 3.503476 2.873425 1.653558 5.986202 9.099231 6.054564 1.941115 6.680648 6.334349 1.038550 0.000000 4.277918 4.864986 3.234490 4.173406 5.421888 6.606001 1.639175 2.074232 3.699331 6.601240 1.028371 1.687386 7.491773 7.459104 0.000000 3.709393 4.069600 5.054149 3.520047 2.989522 1.648130 6.331116 9.003667 6.340703 3.383876 7.013982 6.595585 0.970797 1.630058 7.636739 0.000000 3.730303 4.065493 3.765707 2.791055 4.993685 5.584875 2.884211 4.144541 0.966825 5.111047 2.534335 1.505809 6.146215 5.925923 3.058970 6.044867 0.000000 2.939750 3.361875 3.256218 1.863322 4.131447 4.633298 2.839168 4.704727 1.547174 4.325811 2.826859 1.935572 5.178681 4.990255 3.445892 5.074539 0.973949 0.000000 5.494809 6.258909 4.372163 5.336531 6.452918 7.689449 3.012443 0.967242 4.909878 8.012666 2.550899 3.064863 8.613173 8.702653 1.522587 8.696807 4.201976 4.642359 0.000000 6.162546 6.816624 4.944121 6.133964 7.139435 8.424801 3.538164 1.537553 5.549851 8.617871 3.036273 3.693781 9.367251 9.421088 2.077554 9.510536 4.937959 5.429130 0.967254 0.000000 3.619376 2.822610 4.937479 3.833253 3.709451 2.889728 5.964688 9.220061 5.647327 0.973894 6.544707 6.166981 2.526811 1.495634 7.446617 3.004666 5.745711 4.919146 8.829801 9.476840 0.000000 4.290793 3.352846 5.525684 4.697351 4.277326 3.460844 6.606840 9.985940 6.454805 1.548409 7.214154 6.914888 3.039467 2.057961 8.139366 3.645061 6.592545 5.796620 9.544078 10.141553 0.966880 0.000000 2.026016 2.681637 2.566255 3.175677 0.966433 1.991777 4.272397 7.406074 6.215197 3.602226 5.226072 5.370068 2.960257 3.312105 5.766477 3.626928 5.718076 4.911576 6.765780 7.362961 4.079444 4.460642 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5701,-.5805,.1447;1.09,.1576,1.2446;-.645,-1.1995,.5829;.2878,.3202,-.91;1.4985,-1.5746,-.3535;2.7656,-1.0324,-.8078;-2.1143,-.3397,.7496;-5.3275,-.1658,-.9402;-1.6684,2.9312,-.3206;2.7721,1.0452,1.116;-2.8463,.3205,.7423;-2.5095,1.0967,.147;3.6772,-.5576,-1.0338;3.7442,.2181,-.3465;-3.6782,-.1085,.3164;3.6222,-.1742,-1.9239;-1.8597,2.0976,-.7715;-.9961,1.6706,-.9145;-4.9029,-.7627,-.3085;-5.5776,-.9491,.359;3.6292,1.2691,.7114;4.2894,1.1469,1.4071;1.6636,-2.2802,.2858; 1.5942701 0.3801190 0.3539489 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= 298 RedAO= T EigKep= 2.59D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.016973211457 -784.016973211 1 7.814083855625e+02 -3.170906186093e+03 9.431605338932e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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. PT1212.300S Wed Jun 28 22:51:21 2023 -24.65970 -24.65592 -24.65207 -19.19612 -19.19295 -19.15671 -19.15339 -19.15181 -19.13866 -6.86897 -1.21060 -1.16969 -1.16424 -1.09764 -1.09600 -1.04360 -1.04013 -1.03722 -1.02417 -0.60138 -0.59478 -0.58995 -0.58314 -0.58005 -0.56125 -0.55564 -0.55251 -0.53628 -0.51294 -0.50819 -0.45668 -0.45100 -0.43288 -0.43093 -0.42771 -0.41837 -0.41525 -0.40269 -0.39874 -0.39760 -0.38252 -0.37659 -0.35711 -0.35205 -0.34873 -0.33975 -0.00914 0.00987 0.02210 0.03060 0.04328 0.07122 0.07867 0.09066 0.10952 0.11505 0.12074 0.12890 0.13461 0.13892 0.14265 0.14579 0.15545 0.16411 0.17067 0.17135 0.17513 0.18215 0.18458 0.18857 0.19360 0.20004 0.21243 0.21427 0.22355 0.22870 0.24298 0.24836 0.25485 0.26210 0.26372 0.27057 0.27467 0.28194 0.28695 0.29397 0.30388 0.30658 0.32477 0.32975 0.33619 0.33872 0.34748 0.37102 0.38392 0.38792 0.39402 0.41797 0.44038 0.46344 0.47444 0.48085 0.48795 0.49107 0.50434 0.51103 0.51161 0.52270 0.52824 0.53699 0.54390 0.54523 0.56441 0.59537 0.61904 0.62273 0.64895 0.66528 0.66965 0.76293 0.88704 0.89996 0.91289 0.93334 0.93586 0.94144 0.95482 0.98241 0.98362 0.99736 1.00228 1.00919 1.01675 1.03591 1.04765 1.06389 1.07815 1.08781 1.10033 1.16944 1.17504 1.18141 1.20415 1.21406 1.23880 1.26021 1.27696 1.28564 1.29550 1.31357 1.31519 1.34814 1.34937 1.36158 1.37507 1.38219 1.39299 1.40656 1.42062 1.42850 1.43454 1.43696 1.44862 1.45936 1.47766 1.49351 1.51502 1.56445 1.58949 1.59564 1.60660 1.62731 1.64442 1.65263 1.68979 1.70513 1.71960 1.74371 1.79488 1.83253 1.85635 1.86940 1.92284 1.93786 1.96053 1.97897 1.99710 2.00411 2.02163 2.04303 2.04830 2.10175 2.12908 2.16492 2.18466 2.20722 2.24446 2.26309 2.29712 2.36139 2.37606 2.40204 2.45540 2.55146 2.56012 2.57678 2.60089 2.62620 2.66490 2.68334 2.70678 2.72418 2.77027 2.77818 2.79787 2.81386 3.09963 3.10602 3.11930 3.12294 3.13317 3.13480 3.18374 3.19731 3.20929 3.24933 3.26207 3.27624 3.27928 3.28055 3.31306 3.32286 3.46840 3.47691 3.50013 3.64968 3.68339 3.70538 3.76802 3.79147 3.79843 3.80530 3.81511 3.81936 3.82907 3.83800 3.84467 3.85082 3.86262 3.86479 3.88802 3.90723 3.91228 3.93944 3.96648 4.07917 4.20190 4.22818 4.35418 4.63253 4.65925 4.94171 4.95119 4.95712 5.01447 5.09283 5.10761 5.25160 5.33264 5.34643 5.36511 5.51936 5.57713 5.60048 5.60678 5.66031 5.68256 5.75423 5.75750 6.29536 6.30408 6.34517 6.40023 6.43985 6.50844 6.56162 6.61613 6.64142 14.53232 49.82535 49.83309 49.86426 49.87616 49.89072 49.93562 66.81982 66.82916 66.84017 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.000787 -0.457333 -0.458479 -0.444978 -0.799683 0.558588 0.386709 0.340398 0.339649 0.339962 -0.621822 0.518170 -0.583606 0.521460 0.558482 0.366847 -0.659540 0.354037 -0.643035 0.344581 -0.643556 0.343275 0.339086 1.00000 -1.5804 1.9839 0.1828 2.5430 36.3119 -50.8695 -54.4328 -4.5582 -2.1474 -1.1098 59.3087 -27.8727 -31.4359 -4.5582 -2.1474 -1.1098 -194.4961 18.2878 -9.3903 -5.8342 -1.0781 7.4765 34.6140 0.5210 13.6445 8.5286 -228.8095 -371.3500 -231.5397 154.9650 58.3193 -93.5727 -11.5456 -21.9386 9.4212 -532.0371 -308.5637 -132.9827 -19.4384 -6.3765 30.5001 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/CONF31 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0169732 RMSD=3.377e-09 Dipole=0.4122084,0.9108084,-0.0389758 Quadrupole=38.5562315,-15.1876475,-23.368584,18.4458084,1.0611078,1.2931545 PG=C01 [X(B1F3H13O6)] 0 -0.3430462531 -0.7335536172 -0.1371768682 0 -0.9846470286 -0.126425667 -1.25274827 0 1.0037561847 -1.0261542933 -0.5272644416 0 -0.3342350602 0.1896342793 0.9356019307 0 -1.0164643943 -1.9345794312 0.3127825032 0 -2.3951993982 -1.7295561149 0.7159954101 0 2.2208263006 0.1719728532 -0.623655489 0 5.2214761322 1.1013157032 1.2046513309 0 0.9388207961 3.212260326 0.4515339525 0 -2.837518966 0.3169879111 -1.1900988104 0 2.766304526 0.9919269523 -0.5796690222 0 2.2247427817 1.6502957942 0.0065297645 0 -3.4041241545 -1.4981497861 0.9060738084 0 -3.6330267614 -0.7505053617 0.222541261 0 3.6606514024 0.7733440567 -0.1215079621 0 -3.4811440333 -1.12918382 1.8007123427 0 1.311813488 2.4434084863 0.9037432195 0 0.5753387619 1.8143449925 1.0060255173 0 4.9829681698 0.4298236351 0.5506098555 0 5.7089476615 0.4274733342 -0.0885527358 0 -3.7388612839 0.3154323268 -0.8212491381 0 -4.3201544789 0.0470662872 -1.545773481 0 -0.9765397128 -2.647415726 -0.3385718701 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.343,-.7336,-.1372;-.9846,-.1264,-1.2527;1.0038,-1.0262,-.5273;-.3342,.1896,.9356;-1.0165,-1.9346,.3128;-2.3952,-1.7296,.716;2.2208,.172,-.6237;5.2215,1.1013,1.2047;.9388,3.2123,.4515;-2.8375,.317,-1.1901;2.7663,.9919,-.5797;2.2247,1.6503,.0065;-3.4041,-1.4982,.9061;-3.633,-.7505,.2225;3.6607,.7733,-.1215;-3.4811,-1.1292,1.8007;1.3118,2.4434,.9037;.5753,1.8143,1.006;4.983,.4298,.5506;5.7089,.4275,-.0886;-3.7389,.3154,-.8212;-4.3202,.0471,-1.5458;-.9765,-2.6474,-.3386; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #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 basicity/ CONF31 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 507 A 507 723 567 46 46 662.3290206078 23 23 23 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) -0.0204289100 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.422939 0.000000 1.432362 2.299910 0.000000 1.415347 2.304736 2.325584 0.000000 1.448592 2.391928 2.369010 2.316382 0.000000 2.435417 2.904417 3.686919 2.824729 1.451043 0.000000 2.762260 3.280222 1.710573 2.993315 3.974233 5.168962 0.000000 6.010920 6.786908 5.031384 5.636442 6.994569 8.140416 3.634595 0.000000 4.190371 4.213209 4.350451 3.315307 5.507481 5.967175 3.470291 4.833675 0.000000 2.904251 1.906220 4.122957 3.286526 3.262583 2.831463 5.092028 8.443779 5.033717 0.000000 3.583454 3.971572 2.679921 3.543031 4.865208 5.977151 0.985802 3.037043 3.054989 5.677236 0.000000 3.506698 3.878492 2.989838 3.089510 4.842576 5.768068 1.607043 3.273727 2.071559 5.369928 1.034586 0.000000 3.323128 3.520797 4.659039 3.503385 2.498677 1.052429 6.063782 9.013731 6.423063 2.830142 6.817779 6.511991 0.000000 3.309631 3.095136 4.705098 3.503476 2.873425 1.653558 5.986202 9.099231 6.054564 1.941115 6.680648 6.334349 1.038550 0.000000 4.277918 4.864986 3.234490 4.173406 5.421888 6.606001 1.639175 2.074232 3.699331 6.601240 1.028371 1.687386 7.491773 7.459104 0.000000 3.709393 4.069600 5.054149 3.520047 2.989522 1.648130 6.331116 9.003667 6.340703 3.383876 7.013982 6.595585 0.970797 1.630058 7.636739 0.000000 3.730303 4.065493 3.765707 2.791055 4.993685 5.584875 2.884211 4.144541 0.966825 5.111047 2.534335 1.505809 6.146215 5.925923 3.058970 6.044867 0.000000 2.939750 3.361875 3.256218 1.863322 4.131447 4.633298 2.839168 4.704727 1.547174 4.325811 2.826859 1.935572 5.178681 4.990255 3.445892 5.074539 0.973949 0.000000 5.494809 6.258909 4.372163 5.336531 6.452918 7.689449 3.012443 0.967242 4.909878 8.012666 2.550899 3.064863 8.613173 8.702653 1.522587 8.696807 4.201976 4.642359 0.000000 6.162546 6.816624 4.944121 6.133964 7.139435 8.424801 3.538164 1.537553 5.549851 8.617871 3.036273 3.693781 9.367251 9.421088 2.077554 9.510536 4.937959 5.429130 0.967254 0.000000 3.619376 2.822610 4.937479 3.833253 3.709451 2.889728 5.964688 9.220061 5.647327 0.973894 6.544707 6.166981 2.526811 1.495634 7.446617 3.004666 5.745711 4.919146 8.829801 9.476840 0.000000 4.290793 3.352846 5.525684 4.697351 4.277326 3.460844 6.606840 9.985940 6.454805 1.548409 7.214154 6.914888 3.039467 2.057961 8.139366 3.645061 6.592545 5.796620 9.544078 10.141553 0.966880 0.000000 2.026016 2.681637 2.566255 3.175677 0.966433 1.991777 4.272397 7.406074 6.215197 3.602226 5.226072 5.370068 2.960257 3.312105 5.766477 3.626928 5.718076 4.911576 6.765780 7.362961 4.079444 4.460642 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5701,-.5805,.1447;1.09,.1576,1.2446;-.645,-1.1995,.5829;.2878,.3202,-.91;1.4985,-1.5746,-.3535;2.7656,-1.0324,-.8078;-2.1143,-.3397,.7496;-5.3275,-.1658,-.9402;-1.6684,2.9312,-.3206;2.7721,1.0452,1.116;-2.8463,.3205,.7423;-2.5095,1.0967,.147;3.6772,-.5576,-1.0338;3.7442,.2181,-.3465;-3.6782,-.1085,.3164;3.6222,-.1742,-1.9239;-1.8597,2.0976,-.7715;-.9961,1.6706,-.9145;-4.9029,-.7627,-.3085;-5.5776,-.9491,.359;3.6292,1.2691,.7114;4.2894,1.1469,1.4071;1.6636,-2.2802,.2858; 1.5942701 0.3801190 0.3539489 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= 507 RedAO= T EigKep= 5.68D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 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= 548 548 548 548 548 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.021880719936 -784.055420676431 -0.033539956495 -784.055568051170 -0.000147374740 -784.055716619458 -0.000148568288 -784.055724093638 -0.000007474179 -784.055724896441 -0.000000802803 -784.055724916215 -0.000000019774 -784.055724924023 -0.000000007808 -784.055724924027 -0.000000000005 -784.055724924 9 7.812948654028e+02 -3.171098698103e+03 9.434278143510e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414924614 LenY= 1414602558 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. PT1992S Wed Jun 28 22:55:31 2023 -24.65794 -24.65403 -24.65015 -19.19553 -19.19235 -19.15640 -19.15310 -19.15152 -19.13689 -6.85882 -1.20692 -1.16680 -1.16130 -1.09647 -1.09489 -1.04252 -1.03889 -1.03600 -1.02155 -0.59923 -0.59329 -0.58834 -0.58106 -0.57886 -0.55959 -0.55448 -0.55103 -0.53346 -0.51004 -0.50526 -0.45570 -0.45071 -0.43201 -0.43024 -0.42657 -0.41799 -0.41503 -0.40263 -0.39818 -0.39688 -0.38178 -0.37556 -0.35739 -0.35218 -0.34889 -0.33918 -0.00990 0.00947 0.02139 0.02981 0.04191 0.06951 0.07561 0.08879 0.10659 0.11356 0.11821 0.12378 0.13246 0.13527 0.14063 0.14202 0.15281 0.16024 0.16680 0.16982 0.17095 0.17602 0.17955 0.18270 0.19165 0.19642 0.20711 0.21091 0.22089 0.22466 0.23491 0.23863 0.24632 0.24956 0.25738 0.26609 0.26961 0.27291 0.27765 0.28720 0.29277 0.29876 0.31171 0.31473 0.32636 0.33233 0.33575 0.35978 0.36607 0.37115 0.37689 0.39410 0.40758 0.41365 0.42904 0.44604 0.45713 0.46681 0.47050 0.47414 0.48583 0.49202 0.50009 0.50619 0.50703 0.50907 0.51588 0.53088 0.54727 0.56006 0.56553 0.57765 0.60680 0.61158 0.62196 0.62608 0.64177 0.64774 0.66223 0.67788 0.68319 0.69066 0.69482 0.71897 0.72667 0.73090 0.75219 0.76555 0.78043 0.79543 0.80085 0.80489 0.81409 0.82878 0.83410 0.84410 0.85331 0.85734 0.87023 0.88880 0.91540 0.91868 0.93935 0.94349 0.94664 0.95338 0.97815 0.98093 0.99362 0.99784 1.01309 1.01713 1.02214 1.02727 1.04159 1.04283 1.05866 1.06907 1.08220 1.09323 1.09401 1.12121 1.13146 1.14027 1.14628 1.15394 1.16517 1.17772 1.18266 1.18907 1.19988 1.20331 1.21180 1.22416 1.24083 1.24964 1.25453 1.25966 1.27217 1.27612 1.29066 1.30520 1.31577 1.31896 1.32854 1.34784 1.35045 1.36313 1.38161 1.39540 1.40178 1.41531 1.42226 1.43207 1.43945 1.45182 1.47246 1.47566 1.50579 1.51023 1.52111 1.52389 1.53310 1.54629 1.56301 1.56658 1.59571 1.60014 1.60607 1.61532 1.63066 1.63966 1.64842 1.65696 1.66158 1.69584 1.70123 1.70982 1.73547 1.74314 1.74711 1.76738 1.80577 1.82708 1.84893 1.88139 1.90488 1.91978 1.95463 1.95774 1.97599 2.00401 2.04005 2.06901 2.17262 2.18037 2.22118 2.22685 2.26616 2.27968 2.30106 2.34117 2.35309 2.43710 2.50453 2.54487 2.59986 2.65606 2.66458 2.69845 2.70979 2.73637 2.74521 2.75163 2.76756 2.78077 2.79140 2.82237 2.83871 2.90129 2.91509 2.93586 2.98923 3.01582 3.05011 3.10748 3.13268 3.13646 3.15468 3.16360 3.19395 3.20284 3.22245 3.24239 3.27869 3.28267 3.30358 3.32963 3.33262 3.34928 3.35918 3.38099 3.39141 3.40202 3.43217 3.43839 3.45483 3.46268 3.46915 3.48386 3.49606 3.52283 3.54792 3.55938 3.62753 3.65337 3.70681 3.71507 3.75238 3.78102 3.85667 3.86632 3.90310 3.95213 3.97978 4.00765 4.00855 4.01966 4.06543 4.07904 4.08724 4.11835 4.13859 4.17230 4.18529 4.21357 4.22066 4.29027 4.29798 4.30768 4.32298 4.33473 4.38068 4.53342 4.54445 4.59607 4.60480 4.63191 4.64381 4.66572 4.67120 4.69713 4.70613 4.72089 4.73542 4.74272 4.74989 4.76803 4.80309 4.82206 4.84709 4.85386 4.88513 4.91053 4.91894 4.92666 4.93654 4.96689 4.97655 5.00159 5.00650 5.05596 5.07007 5.08847 5.09385 5.09893 5.10408 5.12008 5.12963 5.14188 5.15183 5.15988 5.18777 5.20362 5.21271 5.21877 5.24159 5.26439 5.28554 5.28989 5.29943 5.31578 5.37103 5.38856 5.39406 5.39883 5.40190 5.41293 5.44570 5.44895 5.47276 5.49337 5.51690 5.57309 5.57364 5.58235 5.59950 5.60677 5.64014 5.64263 5.66059 5.68802 5.71605 5.72170 5.73720 5.73819 5.75917 5.78491 5.84945 5.89136 5.93050 5.94445 6.13950 6.41728 6.43628 6.46357 6.49404 6.55560 6.57754 6.64478 6.64784 6.65173 6.65669 6.67009 6.69575 6.70089 6.70250 6.72681 6.75495 6.77497 6.79607 6.81174 6.85947 6.87366 6.92096 6.94145 6.96769 6.97337 6.98710 7.00334 7.00975 7.02741 7.06598 7.07800 7.11003 7.13285 7.16261 7.20701 7.32095 7.35192 7.37656 7.43196 7.46707 7.67012 8.04518 8.05314 14.35320 14.36036 14.37502 14.38215 14.38673 14.38851 14.39088 14.39697 14.39721 14.40756 14.41371 14.42131 14.43273 14.44686 14.46260 14.47240 14.47765 14.52584 14.64155 14.65900 14.66354 14.67364 14.81545 14.82060 14.90661 14.92611 14.96634 15.04310 15.04368 15.04650 16.00597 19.33870 19.34364 19.34855 19.35494 19.38374 19.39877 19.40421 19.41128 19.46029 19.52978 19.55182 19.56543 19.58550 19.61830 19.64229 49.93774 49.95234 49.98768 50.02915 50.03291 50.15981 66.97169 67.05503 67.06373 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.391867 -0.513882 -0.516021 -0.526016 -1.040604 0.688674 0.441014 0.308860 0.304093 0.404689 -0.787707 0.653760 -0.675896 0.653468 0.660621 0.304676 -0.749438 0.429425 -0.630152 0.312514 -0.721966 0.306329 0.301693 1.00000 -1.5776 1.9356 0.0738 2.4981 36.5145 -50.3121 -54.0185 -4.3521 -2.3072 -1.1188 59.1199 -27.7068 -31.4131 -4.3521 -2.3072 -1.1188 -188.1560 18.1491 -9.4945 -5.9266 -1.0451 6.0888 33.5086 0.5444 13.2001 8.6533 -242.0159 -369.6938 -230.7504 155.7954 54.0216 -91.6091 -11.6716 -22.5357 8.9136 -523.6816 -306.9705 -132.3973 -19.1244 -5.7852 28.9234 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF31water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0557249 RMSD=7.455e-09 Dipole=0.4141065,0.8913287,0.0036937 Quadrupole=38.5147829,-15.1526126,-23.3621703,18.2514135,0.9383808,1.262891 PG=C01 [X(B1F3H13O6)] 0 -0.3430462531 -0.7335536172 -0.1371768682 0 -0.9846470286 -0.126425667 -1.25274827 0 1.0037561847 -1.0261542933 -0.5272644416 0 -0.3342350602 0.1896342793 0.9356019307 0 -1.0164643943 -1.9345794312 0.3127825032 0 -2.3951993982 -1.7295561149 0.7159954101 0 2.2208263006 0.1719728532 -0.623655489 0 5.2214761322 1.1013157032 1.2046513309 0 0.9388207961 3.212260326 0.4515339525 0 -2.837518966 0.3169879111 -1.1900988104 0 2.766304526 0.9919269523 -0.5796690222 0 2.2247427817 1.6502957942 0.0065297645 0 -3.4041241545 -1.4981497861 0.9060738084 0 -3.6330267614 -0.7505053617 0.222541261 0 3.6606514024 0.7733440567 -0.1215079621 0 -3.4811440333 -1.12918382 1.8007123427 0 1.311813488 2.4434084863 0.9037432195 0 0.5753387619 1.8143449925 1.0060255173 0 4.9829681698 0.4298236351 0.5506098555 0 5.7089476615 0.4274733342 -0.0885527358 0 -3.7388612839 0.3154323268 -0.8212491381 0 -4.3201544789 0.0470662872 -1.545773481 0 -0.9765397128 -2.647415726 -0.3385718701