Gaussian 16 GINC-DEPAZ16 LAMSABHI Optimization basicity/ CONF42 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:.2106,.0609,-.6915;-.8785,-.6222,-1.3058;.0164,1.4312,-.8788;.2313,-.2455,.6659;1.4716,-.3939,-1.2735;-2.4317,-.2606,-.5451;2.6203,-.3514,-.5133;4.9287,-2.8714,.7798;-3.3663,2.8665,-1.0933;-1.6354,-.5736,2.3784;3.517,-.3643,.0728;3.3586,.1636,.8697;-3.167,.1134,-.0096;-3.1024,1.1489,-.1234;3.71,-1.341,.3725;-2.9489,-.1084,.9839;-2.9411,2.5957,-.2713;-1.9979,2.734,-.4263;3.9743,-2.7281,.7704;3.6473,-3.3093,.0722;-2.5918,-.4382,2.3743;-2.7289,.3534,2.9099;1.6411,-.0353,-2.1533; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141982/Gau-18179.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141982/" 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/ CONF42 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 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4249 1.3966 1.3917 1.4614 1.7669 1.3781 0.965 0.9835 1.0714 0.9651 0.9643 0.9659 0.969 1.0397 1.0437 1.0411 1.4633 1.4671 1.4729 0.9658 0.9655 0.9656 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 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 107.8346 109.0428 109.7897 110.4241 111.8354 107.8867 112.8391 119.3325 113.5155 110.1825 107.8486 108.9283 107.7616 105.7653 106.3776 107.608 108.3769 104.6845 105.3969 108.7328 104.6382 108.1795 105.9855 104.6693 107.7941 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 2 5 13 11 13 2 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 10 20 1 10 1 10 20 1 10 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.6039 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 177.5348 177.3557 180.0984 178.019 167.547 179.7142 180.9955 178.8997 180.6375 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 3 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 -64.0289 55.8953 173.8976 -151.9375 75.5227 88.4042 -44.1356 -33.2201 -165.7599 55.9224 -54.6727 -13.388 103.0933 121.4956 -122.023 144.6897 31.7636 -98.5066 148.5672 83.064 -28.3463 -164.3384 84.2513 22.6598 134.111 -89.8795 21.5717 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 464 308 655.2608615628 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= 1.86D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 87 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00079 0.00144 0.00229 0.00275 0.00530 0.00824 0.01269 0.01476 0.01696 0.02160 0.02324 0.02540 0.03017 0.03043 0.03442 0.03839 0.03922 0.04497 0.04634 0.04846 0.05490 0.05691 0.05986 0.06559 0.07674 0.07765 0.08240 0.09268 0.09602 0.10457 0.11209 0.11650 0.12396 0.13055 0.13498 0.14876 0.15238 0.15741 0.16099 0.16315 0.18353 0.21914 0.23136 0.30839 0.33684 0.37286 0.38424 0.38999 0.41070 0.42656 0.44503 0.48404 0.50232 0.51968 0.53066 0.53853 0.54316 0.54684 0.55375 0.55714 0.57521 0.72496 -2.10199513e-08 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 2.70298 2.69109 2.67283 2.73471 3.37472 2.67235 1.82497 1.85879 2.00545 1.82767 1.82719 1.83980 1.83374 1.94643 1.95911 1.95385 2.84755 2.86192 2.86899 1.84075 1.82771 1.82710 1.88168 1.90408 1.93060 1.90288 1.95462 1.88940 2.07473 2.10871 1.96894 1.94356 1.90416 1.91703 1.89060 1.81885 1.81822 1.85727 1.94840 1.84512 1.73792 1.94304 1.83912 1.93939 1.75122 1.84246 1.95101 2.81775 3.10920 2.97543 3.15031 2.96419 2.83737 3.08512 3.17160 3.15428 3.18496 -0.99934 1.06483 3.14130 -2.80205 1.11942 1.38166 -0.98005 -0.71671 -3.07843 0.96050 -0.90552 -0.47416 1.60650 1.91470 -2.28782 2.18444 0.13790 -2.01893 2.21772 1.41389 -0.50579 -2.99318 1.37033 0.55941 2.48273 -1.31789 0.60543 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 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 -0.00001 -0.00000 0.00004 0.00001 0.00002 0.00003 -0.00019 -0.00006 -0.00000 0.00000 0.00004 -0.00000 0.00000 0.00002 0.00000 0.00002 -0.00000 0.00006 0.00003 -0.00005 -0.00007 0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00011 0.00004 0.00001 0.00001 -0.00003 0.00005 0.00003 -0.00002 -0.00006 -0.00001 -0.00004 0.00004 0.00009 -0.00002 0.00005 0.00009 0.00002 -0.00002 -0.00005 0.00013 0.00010 0.00008 0.00007 -0.00007 -0.00011 0.00002 -0.00002 -0.00016 -0.00015 -0.00010 -0.00008 -0.00007 0.00016 0.00008 0.00018 0.00011 0.00017 0.00009 0.00006 0.00008 0.00027 0.00034 0.00030 0.00037 -0.00012 -0.00018 -0.00006 -0.00012 0.00011 0.00001 0.00005 -0.00004 -0.00021 -0.00027 -0.00014 -0.00020 -0.00005 0.00000 -0.00007 0.00002 0.00017 -0.00003 -0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00003 -0.00004 -0.00005 -0.00003 -0.00014 -0.00007 0.00018 0.00011 -0.00003 -0.00001 -0.00000 -0.00001 -0.00010 -0.00002 0.00003 0.00010 0.00000 -0.00020 -0.00000 -0.00009 0.00005 0.00006 0.00004 -0.00001 0.00007 0.00008 0.00004 0.00002 -0.00003 -0.00023 -0.00009 -0.00002 -0.00019 0.00002 0.00009 0.00004 -0.00001 0.00002 -0.00014 -0.00032 -0.00014 0.00037 -0.00001 -0.00002 0.00022 0.00021 0.00057 0.00055 0.00048 0.00008 0.00011 0.00004 0.00008 -0.00005 -0.00002 -0.00032 -0.00039 0.00010 0.00015 0.00001 0.00005 -0.00001 0.00010 -0.00006 0.00005 -0.00005 0.00012 0.00004 0.00021 -0.00023 -0.00010 -0.00032 -0.00019 -0.00001 0.00001 -0.00005 0.00005 -0.00002 -0.00009 -0.00000 -0.00002 0.00004 0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00003 -0.00008 -0.00004 0.00014 0.00004 -0.00001 -0.00001 0.00001 -0.00001 -0.00009 -0.00003 0.00004 0.00008 0.00001 -0.00009 0.00004 -0.00008 0.00006 0.00003 0.00009 0.00002 0.00004 0.00002 0.00003 -0.00002 0.00001 -0.00014 -0.00011 0.00003 -0.00010 0.00004 0.00007 -0.00001 0.00012 0.00012 -0.00005 -0.00025 -0.00020 0.00027 0.00002 -0.00004 0.00006 0.00006 0.00048 0.00047 0.00041 0.00024 0.00019 0.00023 0.00018 0.00012 0.00007 -0.00025 -0.00032 0.00037 0.00049 0.00031 0.00043 -0.00014 -0.00008 -0.00013 -0.00007 0.00005 0.00013 0.00009 0.00017 -0.00044 -0.00037 -0.00046 -0.00039 2.70298 2.69110 2.67278 2.73476 3.37470 2.67226 1.82496 1.85877 2.00549 1.82768 1.82719 1.83979 1.83371 1.94641 1.95908 1.95376 2.84751 2.86206 2.86903 1.84074 1.82770 1.82711 1.88166 1.90399 1.93057 1.90293 1.95470 1.88942 2.07465 2.10875 1.96886 1.94362 1.90419 1.91712 1.89063 1.81889 1.81824 1.85730 1.94838 1.84513 1.73778 1.94293 1.83915 1.93929 1.75125 1.84254 1.95101 2.81787 3.10932 2.97538 3.15006 2.96398 2.83764 3.08514 3.17156 3.15434 3.18502 -0.99886 1.06530 -3.14148 -2.80181 1.11962 1.38189 -0.97987 -0.71660 -3.07836 0.96025 -0.90584 -0.47379 1.60699 1.91501 -2.28739 2.18430 0.13782 -2.01905 2.21765 1.41394 -0.50566 -2.99309 1.37050 0.55897 2.48236 -1.31835 0.60503 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.001325 0.000459 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.047149e-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 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4304 1.4241 1.4144 1.4471 1.7858 1.4141 0.9657 0.9836 1.0612 0.9672 0.9669 0.9736 0.9704 1.03 1.0367 1.0339 1.5069 1.5145 1.5182 0.9741 0.9672 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 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 107.8122 109.0956 110.6153 109.0272 111.9917 108.2548 118.8735 120.8202 112.8121 111.3578 109.1001 109.8378 108.3235 104.2124 104.1765 106.4135 111.6351 105.7174 99.5757 111.3282 105.3737 111.1188 100.3374 105.5654 111.7847 -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 2 5 13 11 13 2 5 13 11 6 7 14 15 16 6 7 14 15 13 11 17 19 21 13 11 17 19 10 20 1 10 1 10 20 1 10 -1 -1 -1 -1 -1 -2 -2 -2 -2 161.4453 -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 = 0.0 178.1442 170.4797 180.4997 169.8355 162.5692 176.7645 181.7195 180.7272 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 3 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 -57.258 61.0105 -180.0167 -160.5454 64.1383 79.1634 -56.153 -41.0647 -176.381 55.0327 -51.8824 -27.1676 92.0457 109.7042 -131.0825 125.1594 7.9013 -115.6759 127.0659 81.0097 -28.9795 -171.4967 78.5142 32.0519 142.2501 -75.5098 -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) -0.0196725634 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:.2106,.0609,-.6915;-.8785,-.6222,-1.3058;.0164,1.4312,-.8788;.2313,-.2455,.6659;1.4716,-.3939,-1.2735;-2.4317,-.2606,-.5451;2.6203,-.3514,-.5133;4.9287,-2.8714,.7798;-3.3663,2.8665,-1.0933;-1.6354,-.5736,2.3784;3.517,-.3643,.0728;3.3586,.1636,.8697;-3.167,.1134,-.0096;-3.1024,1.1489,-.1234;3.71,-1.341,.3725;-2.9489,-.1084,.9839;-2.9411,2.5957,-.2713;-1.9979,2.734,-.4263;3.9743,-2.7281,.7704;3.6473,-3.3093,.0722;-2.5917,-.4382,2.3743;-2.7289,.3534,2.9099;1.6411,-.0353,-2.1533; 0.000000 1.424950 0.000000 1.396620 2.280363 0.000000 1.391655 2.293733 2.289926 0.000000 1.461414 2.361422 2.367398 2.306888 0.000000 2.665898 1.766921 2.994521 2.925460 3.972979 0.000000 2.451123 3.597620 3.176706 2.666259 1.378079 5.052912 0.000000 5.746595 6.567527 6.737540 5.382751 4.722889 7.921341 3.653970 0.000000 4.563654 4.290157 3.680825 5.071657 5.836766 3.309488 6.821277 10.258588 0.000000 3.637876 3.761435 4.166151 2.554329 4.798112 3.046079 5.149907 7.135992 5.184830 0.000000 3.420086 4.613873 4.047694 3.340936 2.448901 5.981649 1.071387 2.962807 7.692691 5.648574 0.000000 3.515284 4.827365 3.979243 3.160491 2.909466 5.975708 1.650214 3.418278 7.508827 5.268629 0.968988 0.000000 3.446159 2.731010 3.553337 3.483281 4.834396 0.983459 5.827682 8.664420 2.965422 2.918913 6.701542 6.584697 0.000000 3.533101 3.079091 3.221431 3.698780 4.962349 1.616868 5.928926 9.026494 1.990122 3.373108 6.793037 6.610713 1.043701 0.000000 3.917028 4.938427 4.784767 3.658931 2.935454 6.303201 1.718022 1.998288 8.362154 5.760690 1.039728 1.623161 7.039483 7.270145 0.000000 3.580260 3.129443 3.825366 3.198970 4.971762 1.621256 5.772015 8.350565 3.652314 1.971311 6.534785 6.314325 1.041098 1.682437 6.799559 0.000000 4.066331 3.959749 3.236053 4.360589 5.423500 2.914226 6.298641 9.639909 0.964271 4.332383 7.112487 6.848571 2.506215 1.463251 7.755624 2.981236 0.000000 3.477548 3.645690 2.441212 3.878109 4.747559 3.028195 5.554726 8.991856 1.528001 4.351727 6.345332 6.081008 2.899633 1.955593 7.058651 3.312482 0.965817 0.000000 4.907289 5.682938 5.973751 4.492760 3.986225 6.989783 3.021656 0.965099 9.415840 6.220657 2.506694 2.958246 7.725358 8.118556 1.467074 7.405368 8.789301 8.181393 0.000000 4.873635 5.440785 6.046541 4.626907 3.878695 6.828613 3.185431 1.527926 9.417482 6.380334 2.947901 3.574994 7.625975 8.091490 1.992070 7.388227 8.854029 8.284840 0.965496 0.000000 4.183488 4.063558 4.569484 3.305368 5.460743 2.929160 5.959122 8.063515 4.852336 0.965934 6.528361 6.167007 2.513593 3.003017 6.673433 1.472895 4.040472 4.273036 7.136534 7.243499 0.000000 4.657918 4.706172 4.801323 3.762589 5.975271 3.521649 6.389745 8.577640 4.769391 1.528952 6.897525 6.423038 2.961890 3.158001 7.125261 1.992718 3.897729 4.163110 7.681616 7.881853 0.965554 0.000000 2.047545 2.722375 2.532717 3.159027 0.965032 4.384668 1.935986 5.239720 5.883704 5.617902 2.929601 3.482495 5.266435 5.293776 3.516355 5.560183 5.609006 4.888164 4.609038 4.438115 6.211176 6.699543 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:.1645,-.6605,.272;-.5691,-.494,1.4821;-.5391,-1.5574,-.5349;.2819,.5732,-.3612;1.5117,-1.1409,.5721;-2.1527,.2472,1.2277;2.5446,-.8353,-.2875;5.6258,1.1074,.0018;-4.2101,-1.7811,-.3866;-1.3394,2.5303,-.6175;3.3688,-.5757,-.9208;3.008,-.2229,-1.7481;-2.9829,.6174,.8522;-3.3199,-.0872,.1599;3.9182,.1809,-.4663;-2.7106,1.4724,.3243;-3.7254,-1.0793,-.8363;-2.9058,-1.4973,-1.1302;4.69,1.236,.1996;4.6217,1.1028,1.1535;-2.2742,2.6682,-.4168;-2.7129,2.6588,-1.2768;1.5429,-2.0753,.8112; 1.3107451 0.3942103 0.3471550 -24.65145 -24.64477 -24.64371 -19.18695 -19.18583 -19.15998 -19.15990 -19.15921 -19.13554 -6.85690 -1.20650 -1.16178 -1.15910 -1.09261 -1.08957 -1.05068 -1.04745 -1.04328 -1.02068 -0.59347 -0.58496 -0.58265 -0.58260 -0.57678 -0.55977 -0.55834 -0.55761 -0.53579 -0.50932 -0.50289 -0.45719 -0.44987 -0.43298 -0.42822 -0.42191 -0.41788 -0.41311 -0.40343 -0.39647 -0.38916 -0.37368 -0.36832 -0.35774 -0.35620 -0.35273 -0.33601 -0.01000 0.00702 0.01967 0.02989 0.04377 0.06815 0.08258 0.08682 0.10724 0.11546 0.11969 0.12142 0.12811 0.13622 0.14551 0.15146 0.15496 0.16038 0.16205 0.16739 0.17462 0.17908 0.18286 0.18763 0.19576 0.19823 0.20688 0.21366 0.22012 0.22932 0.23808 0.24215 0.24905 0.26530 0.27208 0.27369 0.27657 0.28163 0.29025 0.30040 0.30658 0.31848 0.32619 0.33356 0.34021 0.35114 0.35229 0.35817 0.36856 0.39750 0.41173 0.42124 0.43986 0.45938 0.46684 0.47922 0.48333 0.48523 0.50347 0.51174 0.51402 0.52792 0.53134 0.54079 0.56053 0.56896 0.58371 0.59723 0.61115 0.61777 0.63041 0.64628 0.65065 0.75435 0.88763 0.90686 0.92705 0.92860 0.93873 0.94076 0.95459 0.96154 0.98111 0.99849 1.00275 1.00824 1.01068 1.03196 1.03538 1.04769 1.06163 1.07159 1.10044 1.15364 1.17342 1.19443 1.20167 1.22704 1.23623 1.25748 1.28101 1.30718 1.31340 1.32151 1.32799 1.35203 1.36770 1.37507 1.38795 1.40816 1.41649 1.42013 1.43638 1.44332 1.45229 1.46842 1.48232 1.48641 1.50210 1.50689 1.54915 1.57500 1.59197 1.60652 1.61897 1.62365 1.64546 1.65644 1.66495 1.68457 1.72440 1.74330 1.81295 1.83197 1.84246 1.87722 1.89196 1.93678 1.95974 1.97293 1.97650 1.99748 2.01240 2.02591 2.04170 2.04732 2.06210 2.12625 2.20868 2.22576 2.28073 2.29025 2.32021 2.33646 2.34201 2.39141 2.43341 2.53391 2.56200 2.58656 2.59616 2.61188 2.61776 2.65596 2.66586 2.73805 2.76796 2.78352 2.80561 2.86107 3.08960 3.09283 3.12941 3.14058 3.15799 3.16856 3.18114 3.18291 3.24706 3.26650 3.27465 3.27878 3.28421 3.29338 3.29665 3.29963 3.46794 3.49683 3.50176 3.62780 3.67746 3.68862 3.77130 3.78981 3.80015 3.81928 3.82836 3.83130 3.83807 3.85295 3.85542 3.86449 3.86826 3.88232 3.89242 3.90490 3.91004 3.95901 3.97504 4.10116 4.23800 4.26013 4.38454 4.64457 4.65969 4.93329 4.94398 4.95932 5.00426 5.08256 5.15240 5.26763 5.32422 5.35712 5.39512 5.52318 5.57758 5.58081 5.58557 5.68283 5.68576 5.78733 5.86895 6.28393 6.30041 6.39195 6.39721 6.44607 6.49124 6.53270 6.57740 6.61326 14.56041 49.83495 49.84359 49.87268 49.88168 49.89578 49.92841 66.82623 66.83554 66.84387 1-A. 5.0535 -0.1517 -3.0056 5.8817 26.1891 -48.6308 -53.5152 7.8748 6.0067 -6.0808 51.5080 -23.3118 -28.1962 7.8748 6.0067 -6.0808 228.0558 -24.4745 -17.8418 -27.1770 3.3376 4.4867 23.7182 12.2266 -10.2454 16.2844 -591.9969 -619.8246 -236.4314 390.3235 109.9852 19.7132 -54.2953 -4.2554 -7.6049 -420.7271 -388.5672 -117.3580 -27.2514 70.7127 -6.2075 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:.0721,-.0109,-.6013;-1.056,-.5949,-1.2587;-.1073,1.4018,-.6007;.1178,-.4705,.7355;1.302,-.4007,-1.257;-2.692,-.2571,-.6274;2.543,-.3035,-.586;4.8326,-2.8783,.6833;-2.9582,3.0316,-1.0097;-1.3954,-.5817,1.8781;3.4965,-.279,-.1207;3.497,.4061,.5665;-3.3405,.1656,-.0205;-3.1449,1.1802,-.1058;3.6905,-1.1864,.3265;-3.0242,-.1146,.9231;-2.6161,2.5863,-.2225;-1.681,2.3924,-.4145;3.9939,-2.5111,.9949;3.3256,-3.1742,.7736;-2.3199,-.5844,2.1833;-2.3628,.0778,2.8865;1.3647,-.0703,-2.1622; 0.000000 1.430357 0.000000 1.424061 2.306523 0.000000 1.414399 2.317356 2.311232 0.000000 1.447147 2.365961 2.380258 2.318854 0.000000 2.775244 1.785824 3.071469 3.130214 4.045854 0.000000 2.488183 3.672929 3.151541 2.766963 1.414147 5.235418 0.000000 5.703929 6.607669 6.661164 5.294341 4.729582 8.075213 3.671995 0.000000 4.313566 4.102739 3.309308 4.977194 5.476435 3.321605 6.447177 9.924284 0.000000 2.937211 3.155112 3.426165 1.899367 4.139693 2.839767 4.654074 6.744606 4.882461 0.000000 3.468282 4.703182 4.005332 3.490726 2.474226 6.209254 1.061237 3.031184 7.308494 5.293111 0.000000 3.642396 5.006274 3.917183 3.495080 2.965450 6.337885 1.655836 3.547550 7.144732 5.160527 0.970375 0.000000 3.466209 2.707454 3.509796 3.596671 4.837549 0.983630 5.929212 8.749908 3.055911 2.819021 6.852145 6.866811 0.000000 3.466100 2.973846 3.085723 3.752051 4.857914 1.594690 5.897858 8.985301 2.068791 3.178228 6.799850 6.720564 1.036715 0.000000 3.916020 5.039049 4.688456 3.666596 2.971503 6.519979 1.711441 2.072313 7.986403 5.351544 1.030006 1.622032 7.168205 7.246423 0.000000 3.452808 2.977333 3.623543 3.167626 4.852831 1.592071 5.771204 8.332164 3.693072 1.945062 6.605710 6.551594 1.033931 1.658178 6.825789 0.000000 3.757092 3.691597 2.800076 4.211440 5.034249 2.873146 5.924497 9.282609 0.966905 3.992459 6.751626 6.538014 2.534827 1.506859 7.369404 2.962099 0.000000 2.980635 3.166567 1.868860 3.571328 4.172434 2.843810 5.013943 8.450653 1.547263 3.766076 5.833481 5.632003 2.804888 1.925566 6.496929 3.142957 0.974083 0.000000 4.917244 5.852525 5.888682 4.388118 4.095270 7.239754 3.078644 0.967162 9.114401 5.791953 2.544400 2.990033 7.873335 8.111722 1.514465 7.416322 8.435530 7.631218 0.000000 4.741530 5.475517 5.883331 4.195434 3.988814 6.832567 3.271435 1.538449 9.009951 5.498038 3.034969 3.590391 7.498129 7.848683 2.069917 7.050052 8.335477 7.580573 0.967180 0.000000 3.715519 3.666712 4.073320 2.837495 4.998698 2.854082 5.603215 7.659646 4.866071 0.973581 6.263517 6.118065 2.541887 3.005738 6.319379 1.518202 3.991197 4.002294 6.707324 6.369124 0.000000 4.254666 4.398049 4.359100 3.328808 5.552306 3.545141 6.022582 8.085018 4.925435 1.545272 6.595627 6.310910 3.068272 3.283383 6.692878 2.080694 4.002891 4.088906 7.119605 6.884653 0.966862 0.000000 2.027452 2.636577 2.602288 3.179916 0.965731 4.341390 1.981714 5.292350 5.444065 4.919750 2.959042 3.495618 5.175070 5.111695 3.584547 5.365017 5.163977 4.288988 4.778905 4.700928 5.720510 6.277438 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:.064,-.5271,.3561;-.7785,-.3514,1.4985;-.6246,-1.363,-.5686;.2969,.7318,-.2452;1.3406,-1.0865,.7456;-2.4136,.3286,1.2677;2.4681,-.9774,-.101;5.5663,.9689,.2095;-3.882,-1.9391,-.6648;-1.0503,2.0365,-.5457;3.3521,-.899,-.6829;3.11,-.8219,-1.6194;-3.1629,.6799,.7361;-3.3574,-.068,.0451;3.8745,-.0534,-.4128;-2.751,1.4667,.2069;-3.3875,-1.1709,-.9813;-2.45,-1.4348,-.9631;4.6562,1.1873,-.0341;4.2769,1.6133,.7469;-1.9036,2.5039,-.5081;-2.1773,2.6184,-1.4283;1.2628,-1.9754,1.115; 1.3693468 0.4150813 0.3676083 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= 306 306 306 306 306 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= 1.88D-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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 1.98819086e+00 -5.96971836e-02 -1.18250152e+00 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 0.006308194 -0.002983145 -0.003997314 -0.007207889 -0.004148835 -0.002558264 -0.002157580 0.010497567 -0.001060105 -0.000827998 -0.002463166 0.009798594 0.001348612 -0.000451411 -0.001946691 0.000427955 -0.000316992 -0.000187707 -0.001119063 -0.000252298 -0.000132258 0.002968701 -0.000607548 0.000957096 -0.002374492 0.001793869 -0.002639073 0.003130544 -0.001082825 -0.000595971 0.000895323 -0.000166613 0.001208778 0.000361545 0.000942699 0.000642602 0.000870117 0.000527148 -0.000512431 -0.000418072 -0.002889940 0.000472863 -0.000044006 0.002706439 -0.000465118 -0.000540962 -0.000206955 -0.002525435 -0.000734865 0.000739856 0.001464755 0.004157005 0.000191630 0.000143680 -0.000034898 -0.001070382 0.000898357 -0.001994461 -0.001905879 -0.001254835 -0.000914248 -0.000682830 0.000948687 -0.000898842 0.001646094 0.002058958 -0.001200619 0.000183518 -0.000719168 0.010497567 0.002625198 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.016234183392 -784.016236919805 -0.000002736413 -784.016236921752 -0.000000001947 -784.016236952353 -0.000000030602 -784.016236953040 -0.000000000687 -784.016236953102 -0.000000000061 -784.016236953 6 7.814110833193e+02 -3.177769484149e+03 9.463856758308e+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) PT62498S Wed Jun 28 23:18:06 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 1.066783 -0.492084 -0.459794 -0.472291 -0.843835 0.394070 0.594967 0.348254 0.339172 0.338850 -0.631459 0.356750 -0.674999 0.540725 0.554433 0.547946 -0.622591 0.348471 -0.637025 0.344199 -0.605936 0.331680 0.333713 1.00000 -24.65588 -24.65521 -24.65257 -19.19506 -19.19444 -19.15738 -19.15212 -19.15177 -19.13967 -6.86828 -1.20924 -1.16717 -1.16415 -1.09936 -1.09533 -1.04346 -1.04086 -1.03606 -1.02573 -0.59934 -0.59048 -0.58843 -0.58439 -0.58099 -0.55799 -0.55657 -0.55299 -0.53842 -0.51324 -0.50652 -0.45652 -0.44941 -0.43596 -0.43293 -0.42538 -0.41526 -0.41295 -0.40651 -0.40127 -0.39679 -0.38157 -0.37571 -0.35552 -0.35096 -0.34831 -0.34008 -0.00971 0.00864 0.02134 0.02945 0.04771 0.07428 0.07770 0.08971 0.10826 0.11793 0.12213 0.12649 0.12975 0.14220 0.14538 0.15139 0.16004 0.16270 0.16592 0.16693 0.17450 0.18038 0.18302 0.18805 0.19841 0.20200 0.20791 0.21552 0.21902 0.23448 0.23877 0.24799 0.25445 0.26321 0.26883 0.27342 0.27668 0.27949 0.28623 0.29292 0.30215 0.31297 0.31440 0.32515 0.33777 0.34598 0.35407 0.35876 0.37393 0.39533 0.42001 0.43620 0.46470 0.47353 0.48018 0.48146 0.48907 0.49323 0.49824 0.50863 0.52119 0.53014 0.53685 0.54597 0.55092 0.57109 0.58820 0.59996 0.60711 0.62488 0.63217 0.64844 0.65597 0.76477 0.89764 0.91899 0.92693 0.93416 0.94532 0.95086 0.96098 0.96533 0.98336 0.99514 1.00061 1.01001 1.01529 1.03113 1.04743 1.06656 1.07969 1.08844 1.10391 1.16381 1.17065 1.19792 1.21019 1.22332 1.25063 1.26448 1.26727 1.29027 1.29566 1.31495 1.33947 1.34830 1.36226 1.37477 1.38043 1.39885 1.40429 1.41547 1.42043 1.42474 1.43578 1.45315 1.45673 1.46667 1.48186 1.50896 1.52653 1.57564 1.59144 1.59803 1.60901 1.61380 1.63607 1.64158 1.67174 1.70336 1.72332 1.74172 1.80752 1.82338 1.85005 1.86163 1.91480 1.91834 1.96578 1.98573 1.98948 1.99909 2.00684 2.03832 2.05284 2.11411 2.17565 2.19305 2.20797 2.21012 2.25894 2.28116 2.31450 2.34510 2.36330 2.40887 2.43420 2.51836 2.55913 2.58256 2.59065 2.62545 2.64874 2.67797 2.69189 2.74010 2.75311 2.76570 2.79939 2.87788 3.10009 3.10352 3.11395 3.12149 3.13301 3.16015 3.16810 3.17814 3.23565 3.25296 3.26815 3.27396 3.28148 3.28560 3.29116 3.31959 3.44919 3.50347 3.52725 3.64738 3.67874 3.68304 3.76740 3.79046 3.80555 3.81355 3.81716 3.82503 3.83180 3.83684 3.84767 3.85318 3.85580 3.88564 3.88997 3.90324 3.91105 3.94627 3.95790 4.08271 4.20548 4.22829 4.36426 4.63968 4.65228 4.93799 4.94989 4.95455 4.99961 5.06603 5.16245 5.26516 5.33252 5.34313 5.38146 5.51732 5.58054 5.59739 5.60670 5.63714 5.65668 5.70672 5.82653 6.27983 6.29506 6.37955 6.38838 6.46984 6.51379 6.58814 6.60273 6.64064 14.52925 49.83076 49.84373 49.87296 49.87780 49.89822 49.93184 66.81726 66.82559 66.83865 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 1.085442 -0.474772 -0.489709 -0.474713 -0.820650 0.378502 0.594227 0.345350 0.344829 0.342982 -0.607081 0.361996 -0.558498 0.505694 0.542491 0.500356 -0.670294 0.367237 -0.642591 0.343231 -0.641702 0.334090 0.333583 1.00000 2.25450965e+00 -5.95645026e-01 -6.31091626e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7304 -1.5140 -1.6041 6.1402 14.3345 -48.3384 -54.5318 6.9256 4.5810 -2.9370 43.8464 -18.8265 -25.0199 6.9256 4.5810 -2.9370 201.1749 -26.5877 -14.4004 -14.4455 1.7295 15.3046 20.2814 7.4973 -3.6100 28.2077 -848.0376 -585.0649 -243.2052 314.4490 143.7893 55.1117 -36.8727 -28.4114 -11.4325 -382.2838 -400.6608 -104.0033 49.5291 74.5232 -34.1503 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.016237 8.848E-9 1.031E-5 21.4562787,-7.5801869,-13.8760918,-21.9157279,1.2276297,-2.8622717 C01 [X(B1F3H13O6)] 2.4154906 -0.0267797 0.0239057 0.000004448 0.000007135 0.000002372 0.000014409 0.000005516 -0.000001891 0.000004831 0.000005015 0.000008236 -0.000008287 -0.000002963 -0.000008785 0.000025155 0.000001671 0.000004525 0.000001258 0.000014479 -0.000007462 -0.000011505 -0.000003670 0.000003963 -0.000006677 -0.000012069 0.000002575 0.000010054 0.000010755 0.000000036 -0.000016100 -0.000009184 -0.000008076 0.000001146 -0.000000428 0.000019091 0.000001530 -0.000017301 0.000012268 0.000005959 0.000003740 -0.000003470 0.000007636 0.000015906 -0.000010801 -0.000001898 -0.000008482 0.000010084 -0.000013534 0.000011269 -0.000030817 0.000005368 0.000011487 0.000005447 0.000010406 0.000003191 0.000004866 -0.000015331 -0.000023907 0.000013764 -0.000009125 -0.000009435 -0.000000655 0.000002066 -0.000003278 -0.000012893 -0.000014809 -0.000005973 -0.000008434 0.000003000 0.000006524 0.000006057 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:.0721,-.0109,-.6013;-1.056,-.5949,-1.2587;-.1073,1.4018,-.6007;.1178,-.4705,.7355;1.302,-.4007,-1.257;-2.692,-.2571,-.6274;2.543,-.3035,-.586;4.8326,-2.8783,.6833;-2.9582,3.0316,-1.0097;-1.3954,-.5817,1.8781;3.4965,-.279,-.1207;3.497,.4061,.5665;-3.3405,.1656,-.0205;-3.1449,1.1802,-.1058;3.6905,-1.1864,.3265;-3.0242,-.1146,.9231;-2.6161,2.5863,-.2225;-1.681,2.3924,-.4145;3.9939,-2.5111,.9949;3.3256,-3.1742,.7736;-2.3199,-.5844,2.1833;-2.3628,.0778,2.8865;1.3647,-.0703,-2.1622; Gaussian 16 GINC-DEPAZ16 LAMSABHI Optimization basicity/ CONF42 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:.0721,-.0109,-.6013;-1.056,-.5949,-1.2587;-.1073,1.4018,-.6007;.1178,-.4705,.7355;1.302,-.4007,-1.257;-2.692,-.2571,-.6274;2.543,-.3035,-.586;4.8326,-2.8783,.6833;-2.9582,3.0316,-1.0097;-1.3954,-.5817,1.8781;3.4965,-.279,-.1207;3.497,.4061,.5665;-3.3405,.1656,-.0205;-3.1449,1.1802,-.1058;3.6905,-1.1864,.3265;-3.0242,-.1146,.9231;-2.6161,2.5863,-.2225;-1.681,2.3924,-.4145;3.9939,-2.5111,.9949;3.3256,-3.1742,.7736;-2.3199,-.5844,2.1833;-2.3628,.0778,2.8865;1.3647,-.0703,-2.1622; Optimization basicity/ CONF42 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/CONF42/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 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4304 1.4241 1.4144 1.4471 1.7858 1.4141 0.9657 0.9836 1.0612 0.9672 0.9669 0.9736 0.9704 1.03 1.0367 1.0339 1.5069 1.5145 1.5182 0.9741 0.9672 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 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 107.8122 109.0956 110.6153 109.0272 111.9917 108.2548 118.8735 120.8202 112.8121 111.3578 109.1001 109.8378 108.3235 104.2124 104.1765 106.4135 111.6351 105.7174 99.5757 111.3282 105.3737 111.1188 100.3374 105.5654 111.7847 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 5 13 11 13 2 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 10 20 1 10 1 10 20 1 10 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 161.4453 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.1442 170.4797 180.4997 169.8355 162.5692 176.7645 181.7195 180.7272 182.4846 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 3 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 -57.258 61.0105 179.9833 -160.5454 64.1383 79.1634 -56.153 -41.0647 -176.381 55.0327 -51.8824 -27.1676 92.0457 109.7042 -131.0825 125.1594 7.9013 -115.6759 127.0659 81.0097 -28.9795 -171.4967 78.5142 32.0519 142.2501 -75.5098 34.6885 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00028 0.00142 0.00166 0.00236 0.00287 0.00385 0.00584 0.00966 0.01014 0.01157 0.01217 0.01768 0.01852 0.02039 0.02395 0.02457 0.02492 0.02766 0.02984 0.03036 0.03351 0.03423 0.03817 0.03913 0.04150 0.04264 0.04366 0.04943 0.05056 0.05265 0.05758 0.07180 0.07545 0.08144 0.08410 0.08603 0.08805 0.09139 0.09422 0.09856 0.10380 0.13627 0.16949 0.18608 0.24448 0.26344 0.28804 0.31075 0.33424 0.35234 0.35410 0.38615 0.44268 0.46572 0.48497 0.50977 0.51526 0.52033 0.52134 0.52210 0.52285 0.52568 0.81190 Angle between quadratic step and forces= 70.72 degrees. 1 2 0.00052107 0.00000029 0.00000028 0.00000002 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 2.70298 2.69109 2.67283 2.73471 3.37472 2.67235 1.82497 1.85879 2.00545 1.82767 1.82719 1.83980 1.83374 1.94643 1.95911 1.95385 2.84755 2.86192 2.86899 1.84075 1.82771 1.82710 1.88168 1.90408 1.93060 1.90288 1.95462 1.88940 2.07473 2.10871 1.96894 1.94356 1.90416 1.91703 1.89060 1.81885 1.81822 1.85727 1.94840 1.84512 1.73792 1.94304 1.83912 1.93939 1.75122 1.84246 1.95101 2.81775 3.10920 2.97543 3.15031 2.96419 2.83737 3.08512 3.17160 3.15428 3.18496 -0.99934 1.06483 3.14130 -2.80205 1.11942 1.38166 -0.98005 -0.71671 -3.07843 0.96050 -0.90552 -0.47416 1.60650 1.91470 -2.28782 2.18444 0.13790 -2.01893 2.21772 1.41389 -0.50579 -2.99318 1.37033 0.55941 2.48273 -1.31789 0.60543 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 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 -0.00001 -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 -0.00004 -0.00002 -0.00006 0.00007 0.00008 -0.00080 0.00000 -0.00001 0.00029 0.00000 0.00001 -0.00002 -0.00002 -0.00012 0.00011 -0.00017 -0.00038 0.00054 0.00053 0.00001 -0.00000 -0.00000 0.00004 -0.00002 -0.00007 0.00002 0.00001 0.00002 -0.00013 0.00012 -0.00003 0.00023 0.00008 0.00006 -0.00003 0.00002 -0.00004 0.00003 -0.00029 0.00000 -0.00009 -0.00048 -0.00004 -0.00010 0.00002 0.00001 -0.00002 0.00014 -0.00000 0.00011 0.00018 -0.00017 0.00012 -0.00003 -0.00006 -0.00002 0.00010 0.00041 0.00044 0.00042 0.00006 -0.00042 0.00006 -0.00042 0.00002 -0.00046 -0.00014 -0.00018 -0.00003 0.00002 0.00036 0.00041 -0.00144 -0.00100 -0.00127 -0.00083 -0.00013 -0.00001 -0.00013 -0.00002 -0.00030 -0.00030 -0.00027 -0.00027 -0.00004 -0.00002 -0.00006 0.00007 0.00008 -0.00080 0.00000 -0.00001 0.00029 0.00000 0.00001 -0.00002 -0.00002 -0.00012 0.00011 -0.00017 -0.00038 0.00054 0.00053 0.00001 -0.00000 -0.00000 0.00004 -0.00002 -0.00007 0.00002 0.00001 0.00002 -0.00013 0.00012 -0.00003 0.00023 0.00008 0.00006 -0.00003 0.00002 -0.00004 0.00003 -0.00029 0.00000 -0.00009 -0.00048 -0.00004 -0.00010 0.00002 0.00001 -0.00002 0.00014 -0.00000 0.00011 0.00018 -0.00017 0.00012 -0.00003 -0.00006 -0.00002 0.00010 0.00041 0.00044 0.00042 0.00006 -0.00042 0.00006 -0.00042 0.00002 -0.00046 -0.00014 -0.00018 -0.00003 0.00002 0.00036 0.00041 -0.00144 -0.00100 -0.00127 -0.00083 -0.00013 -0.00001 -0.00013 -0.00002 -0.00030 -0.00030 -0.00027 -0.00027 2.70295 2.69107 2.67277 2.73478 3.37480 2.67155 1.82497 1.85879 2.00574 1.82768 1.82719 1.83978 1.83372 1.94631 1.95922 1.95368 2.84718 2.86246 2.86952 1.84076 1.82770 1.82710 1.88171 1.90406 1.93053 1.90290 1.95463 1.88943 2.07461 2.10883 1.96891 1.94379 1.90423 1.91709 1.89058 1.81887 1.81818 1.85729 1.94811 1.84512 1.73783 1.94256 1.83908 1.93929 1.75124 1.84248 1.95099 2.81790 3.10920 2.97554 3.15049 2.96402 2.83749 3.08509 3.17155 3.15427 3.18506 -0.99893 1.06528 -3.14146 -2.80198 1.11901 1.38172 -0.98048 -0.71670 -3.07889 0.96037 -0.90570 -0.47420 1.60652 1.91506 -2.28741 2.18300 0.13690 -2.02020 2.21689 1.41376 -0.50580 -2.99331 1.37032 0.55911 2.48244 -1.31817 0.60515 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.003134 0.000521 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.271248e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 665.9653697647 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) -0.0206129130 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.430357 0.000000 1.424061 2.306523 0.000000 1.414399 2.317356 2.311232 0.000000 1.447147 2.365961 2.380258 2.318854 0.000000 2.775244 1.785824 3.071469 3.130214 4.045854 0.000000 2.488183 3.672929 3.151541 2.766963 1.414147 5.235418 0.000000 5.703929 6.607669 6.661164 5.294341 4.729582 8.075213 3.671995 0.000000 4.313566 4.102739 3.309308 4.977194 5.476435 3.321605 6.447177 9.924284 0.000000 2.937211 3.155112 3.426165 1.899367 4.139693 2.839767 4.654074 6.744606 4.882461 0.000000 3.468282 4.703182 4.005332 3.490726 2.474226 6.209254 1.061237 3.031184 7.308494 5.293111 0.000000 3.642396 5.006274 3.917183 3.495080 2.965450 6.337885 1.655836 3.547550 7.144732 5.160527 0.970375 0.000000 3.466209 2.707454 3.509796 3.596671 4.837549 0.983630 5.929212 8.749908 3.055911 2.819021 6.852145 6.866811 0.000000 3.466100 2.973846 3.085723 3.752051 4.857914 1.594690 5.897858 8.985301 2.068791 3.178228 6.799850 6.720564 1.036715 0.000000 3.916020 5.039049 4.688456 3.666596 2.971503 6.519979 1.711441 2.072313 7.986403 5.351544 1.030006 1.622032 7.168205 7.246423 0.000000 3.452808 2.977333 3.623543 3.167626 4.852831 1.592071 5.771204 8.332164 3.693072 1.945062 6.605710 6.551594 1.033931 1.658178 6.825789 0.000000 3.757092 3.691597 2.800076 4.211440 5.034249 2.873146 5.924497 9.282609 0.966905 3.992459 6.751626 6.538014 2.534827 1.506859 7.369404 2.962099 0.000000 2.980635 3.166567 1.868860 3.571328 4.172434 2.843810 5.013943 8.450653 1.547263 3.766076 5.833481 5.632003 2.804888 1.925566 6.496929 3.142957 0.974083 0.000000 4.917244 5.852525 5.888682 4.388118 4.095270 7.239754 3.078644 0.967162 9.114401 5.791953 2.544400 2.990033 7.873335 8.111722 1.514465 7.416322 8.435530 7.631218 0.000000 4.741530 5.475517 5.883331 4.195434 3.988814 6.832567 3.271435 1.538449 9.009951 5.498038 3.034969 3.590391 7.498129 7.848683 2.069917 7.050052 8.335477 7.580573 0.967180 0.000000 3.715519 3.666712 4.073320 2.837495 4.998698 2.854082 5.603215 7.659646 4.866071 0.973581 6.263517 6.118065 2.541887 3.005738 6.319379 1.518202 3.991197 4.002294 6.707324 6.369124 0.000000 4.254666 4.398049 4.359100 3.328808 5.552306 3.545141 6.022582 8.085018 4.925435 1.545272 6.595627 6.310910 3.068272 3.283383 6.692878 2.080694 4.002891 4.088906 7.119605 6.884653 0.966862 0.000000 2.027452 2.636577 2.602288 3.179916 0.965731 4.341390 1.981714 5.292350 5.444065 4.919750 2.959042 3.495618 5.175070 5.111695 3.584547 5.365017 5.163977 4.288988 4.778905 4.700928 5.720510 6.277438 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:.064,-.5271,.3561;-.7785,-.3514,1.4985;-.6246,-1.363,-.5686;.2969,.7318,-.2452;1.3406,-1.0865,.7456;-2.4136,.3286,1.2677;2.4681,-.9774,-.101;5.5663,.9689,.2095;-3.882,-1.9391,-.6648;-1.0503,2.0365,-.5457;3.3521,-.899,-.6829;3.11,-.8219,-1.6194;-3.1629,.6799,.7361;-3.3574,-.068,.0451;3.8745,-.0534,-.4128;-2.751,1.4667,.2069;-3.3875,-1.1709,-.9813;-2.45,-1.4348,-.9631;4.6562,1.1873,-.0341;4.2769,1.6133,.7469;-1.9036,2.5039,-.5081;-2.1773,2.6184,-1.4283;1.2628,-1.9754,1.115; 1.3693468 0.4150813 0.3676083 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= 1.88D-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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.016236953095 -784.016236953 1 7.814110770239e+02 -3.177769465726e+03 9.463856637032e+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= 2.82D+01 1.05D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.66D+00 1.47D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.81D-02 1.92D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 4.76D-05 6.63D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 8.25D-08 2.18D-05. 45 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.13D-10 1.01D-06. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 9.25D-14 2.33D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 396 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.910 3.321 78.862 -0.891 0.337 74.762 76.451 2.521 74.624 -0.820 -0.064 72.421 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5769.500S Wed Jun 28 23:30:09 2023 -24.65588 -24.65521 -24.65257 -19.19506 -19.19444 -19.15738 -19.15212 -19.15178 -19.13967 -6.86828 -1.20924 -1.16717 -1.16415 -1.09936 -1.09533 -1.04346 -1.04086 -1.03606 -1.02573 -0.59934 -0.59048 -0.58843 -0.58439 -0.58099 -0.55799 -0.55657 -0.55299 -0.53842 -0.51324 -0.50652 -0.45652 -0.44941 -0.43596 -0.43293 -0.42538 -0.41526 -0.41295 -0.40651 -0.40127 -0.39679 -0.38157 -0.37571 -0.35552 -0.35096 -0.34831 -0.34008 -0.00971 0.00864 0.02134 0.02945 0.04771 0.07428 0.07770 0.08971 0.10826 0.11793 0.12213 0.12649 0.12975 0.14220 0.14538 0.15139 0.16004 0.16270 0.16592 0.16693 0.17450 0.18038 0.18302 0.18805 0.19841 0.20200 0.20791 0.21552 0.21902 0.23448 0.23877 0.24799 0.25445 0.26321 0.26883 0.27342 0.27668 0.27949 0.28623 0.29292 0.30215 0.31297 0.31440 0.32515 0.33777 0.34598 0.35407 0.35876 0.37393 0.39533 0.42001 0.43620 0.46470 0.47353 0.48018 0.48146 0.48907 0.49323 0.49824 0.50863 0.52119 0.53014 0.53685 0.54597 0.55092 0.57109 0.58820 0.59996 0.60711 0.62488 0.63217 0.64844 0.65597 0.76478 0.89764 0.91899 0.92693 0.93416 0.94532 0.95086 0.96098 0.96533 0.98336 0.99514 1.00061 1.01001 1.01529 1.03113 1.04743 1.06656 1.07969 1.08844 1.10391 1.16381 1.17065 1.19792 1.21019 1.22332 1.25063 1.26448 1.26727 1.29027 1.29566 1.31495 1.33947 1.34830 1.36226 1.37477 1.38043 1.39885 1.40429 1.41547 1.42043 1.42474 1.43578 1.45315 1.45673 1.46667 1.48186 1.50896 1.52653 1.57564 1.59144 1.59803 1.60901 1.61380 1.63607 1.64158 1.67174 1.70336 1.72332 1.74172 1.80752 1.82338 1.85005 1.86163 1.91480 1.91834 1.96578 1.98573 1.98948 1.99909 2.00684 2.03832 2.05284 2.11411 2.17565 2.19305 2.20797 2.21012 2.25894 2.28116 2.31450 2.34510 2.36330 2.40887 2.43420 2.51836 2.55913 2.58256 2.59065 2.62545 2.64874 2.67797 2.69189 2.74010 2.75311 2.76570 2.79939 2.87788 3.10009 3.10352 3.11395 3.12149 3.13301 3.16015 3.16810 3.17814 3.23565 3.25296 3.26815 3.27396 3.28148 3.28560 3.29116 3.31959 3.44919 3.50347 3.52725 3.64738 3.67874 3.68304 3.76740 3.79046 3.80555 3.81355 3.81716 3.82503 3.83180 3.83684 3.84767 3.85318 3.85580 3.88564 3.88997 3.90324 3.91105 3.94627 3.95790 4.08271 4.20548 4.22829 4.36426 4.63968 4.65228 4.93799 4.94989 4.95455 4.99961 5.06603 5.16245 5.26516 5.33252 5.34313 5.38146 5.51732 5.58054 5.59739 5.60670 5.63714 5.65668 5.70672 5.82653 6.27983 6.29506 6.37955 6.38838 6.46984 6.51379 6.58814 6.60273 6.64064 14.52925 49.83076 49.84373 49.87296 49.87780 49.89822 49.93184 66.81726 66.82559 66.83865 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 1.085443 -0.474773 -0.489709 -0.474713 -0.820650 0.378502 0.594227 0.345350 0.344829 0.342982 -0.607081 0.361996 -0.558498 0.505694 0.542491 0.500356 -0.670294 0.367237 -0.642591 0.343231 -0.641702 0.334090 0.333582 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 1.085443 -0.474773 -0.489709 -0.474713 -0.487068 0.891633 0.826054 0.041773 0.045990 0.035369 1.00000 2.25450925e+00 -5.95645014e-01 -6.31092106e-01 8.09102791e+01 3.32078657e+00 7.88623701e+01 -8.90583852e-01 3.36863296e-01 7.47624417e+01 -1.4393 -0.0010 -0.0008 -0.0006 15.4031 22.8642 28.8563 33.6969 48.7782 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 -784.016237 3.032E-9 1.031E-5 0.1719013 0.1906857 -783.8255513 -783.8246071 -783.8927459 21.4562767,-7.580185,-13.8760916,-21.9157279,1.2276319,-2.862272 C01 [X(B1F3H13O6)] 2.4154903 -0.0267792 0.023906 2.5103646 -0.0627419 -0.0770525 -0.0860502 2.2982136 -0.0045738 -0.1446871 0.0074389 2.2302039 -1.3453535 -0.1717099 -0.1599819 -0.1978774 -0.6967269 -0.1343617 -0.1739609 -0.1327449 -0.7381714 -0.7807876 0.2155237 0.043389 0.2579269 -1.3658166 -0.0211212 0.0368711 -0.0221734 -0.5884325 -0.710508 -0.0007071 0.0928668 -0.0012507 -0.6465792 0.2230269 0.1155314 0.2319507 -1.276068 -1.7908083 0.1380099 0.0347856 0.1151363 -0.827563 -0.1410444 0.0437387 -0.1214804 -1.0106261 0.7587522 -0.0695305 -0.1318529 -0.1202526 0.451954 0.1073034 -0.1998081 0.1025336 0.5246821 1.6364878 -0.0295354 0.6490422 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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:.0721,-.0109,-.6013;-1.056,-.5949,-1.2587;-.1073,1.4018,-.6007;.1178,-.4705,.7355;1.302,-.4007,-1.257;-2.692,-.2571,-.6274;2.543,-.3035,-.586;4.8326,-2.8783,.6833;-2.9582,3.0316,-1.0097;-1.3954,-.5817,1.8781;3.4965,-.279,-.1207;3.497,.4061,.5665;-3.3405,.1656,-.0205;-3.1449,1.1802,-.1058;3.6905,-1.1864,.3265;-3.0242,-.1146,.9231;-2.6161,2.5863,-.2225;-1.681,2.3924,-.4145;3.9939,-2.5111,.9949;3.3256,-3.1742,.7736;-2.3199,-.5844,2.1833;-2.3628,.0778,2.8865;1.3647,-.0703,-2.1622; 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:.0721,-.0109,-.6013;-1.056,-.5949,-1.2587;-.1073,1.4018,-.6007;.1178,-.4705,.7355;1.302,-.4007,-1.257;-2.692,-.2571,-.6274;2.543,-.3035,-.586;4.8326,-2.8783,.6833;-2.9582,3.0316,-1.0097;-1.3954,-.5817,1.8781;3.4965,-.279,-.1207;3.497,.4061,.5665;-3.3405,.1656,-.0205;-3.1449,1.1802,-.1058;3.6905,-1.1864,.3265;-3.0242,-.1146,.9231;-2.6161,2.5863,-.2225;-1.681,2.3924,-.4145;3.9939,-2.5111,.9949;3.3256,-3.1742,.7736;-2.3199,-.5844,2.1833;-2.3628,.0778,2.8865;1.3647,-.0703,-2.1622; 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/ CONF42 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 46 665.9653697647 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) -0.0206129130 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.430357 0.000000 1.424061 2.306523 0.000000 1.414399 2.317356 2.311232 0.000000 1.447147 2.365961 2.380258 2.318854 0.000000 2.775244 1.785824 3.071469 3.130214 4.045854 0.000000 2.488183 3.672929 3.151541 2.766963 1.414147 5.235418 0.000000 5.703929 6.607669 6.661164 5.294341 4.729582 8.075213 3.671995 0.000000 4.313566 4.102739 3.309308 4.977194 5.476435 3.321605 6.447177 9.924284 0.000000 2.937211 3.155112 3.426165 1.899367 4.139693 2.839767 4.654074 6.744606 4.882461 0.000000 3.468282 4.703182 4.005332 3.490726 2.474226 6.209254 1.061237 3.031184 7.308494 5.293111 0.000000 3.642396 5.006274 3.917183 3.495080 2.965450 6.337885 1.655836 3.547550 7.144732 5.160527 0.970375 0.000000 3.466209 2.707454 3.509796 3.596671 4.837549 0.983630 5.929212 8.749908 3.055911 2.819021 6.852145 6.866811 0.000000 3.466100 2.973846 3.085723 3.752051 4.857914 1.594690 5.897858 8.985301 2.068791 3.178228 6.799850 6.720564 1.036715 0.000000 3.916020 5.039049 4.688456 3.666596 2.971503 6.519979 1.711441 2.072313 7.986403 5.351544 1.030006 1.622032 7.168205 7.246423 0.000000 3.452808 2.977333 3.623543 3.167626 4.852831 1.592071 5.771204 8.332164 3.693072 1.945062 6.605710 6.551594 1.033931 1.658178 6.825789 0.000000 3.757092 3.691597 2.800076 4.211440 5.034249 2.873146 5.924497 9.282609 0.966905 3.992459 6.751626 6.538014 2.534827 1.506859 7.369404 2.962099 0.000000 2.980635 3.166567 1.868860 3.571328 4.172434 2.843810 5.013943 8.450653 1.547263 3.766076 5.833481 5.632003 2.804888 1.925566 6.496929 3.142957 0.974083 0.000000 4.917244 5.852525 5.888682 4.388118 4.095270 7.239754 3.078644 0.967162 9.114401 5.791953 2.544400 2.990033 7.873335 8.111722 1.514465 7.416322 8.435530 7.631218 0.000000 4.741530 5.475517 5.883331 4.195434 3.988814 6.832567 3.271435 1.538449 9.009951 5.498038 3.034969 3.590391 7.498129 7.848683 2.069917 7.050052 8.335477 7.580573 0.967180 0.000000 3.715519 3.666712 4.073320 2.837495 4.998698 2.854082 5.603215 7.659646 4.866071 0.973581 6.263517 6.118065 2.541887 3.005738 6.319379 1.518202 3.991197 4.002294 6.707324 6.369124 0.000000 4.254666 4.398049 4.359100 3.328808 5.552306 3.545141 6.022582 8.085018 4.925435 1.545272 6.595627 6.310910 3.068272 3.283383 6.692878 2.080694 4.002891 4.088906 7.119605 6.884653 0.966862 0.000000 2.027452 2.636577 2.602288 3.179916 0.965731 4.341390 1.981714 5.292350 5.444065 4.919750 2.959042 3.495618 5.175070 5.111695 3.584547 5.365017 5.163977 4.288988 4.778905 4.700928 5.720510 6.277438 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:.064,-.5271,.3561;-.7785,-.3514,1.4985;-.6246,-1.363,-.5686;.2969,.7318,-.2452;1.3406,-1.0865,.7456;-2.4136,.3286,1.2677;2.4681,-.9774,-.101;5.5663,.9689,.2095;-3.882,-1.9391,-.6648;-1.0503,2.0365,-.5457;3.3521,-.899,-.6829;3.11,-.8219,-1.6194;-3.1629,.6799,.7361;-3.3574,-.068,.0451;3.8745,-.0534,-.4128;-2.751,1.4667,.2069;-3.3875,-1.1709,-.9813;-2.45,-1.4348,-.9631;4.6562,1.1873,-.0341;4.2769,1.6133,.7469;-1.9036,2.5039,-.5081;-2.1773,2.6184,-1.4283;1.2628,-1.9754,1.115; 1.3693468 0.4150813 0.3676083 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= 1.88D-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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.016236953125 -784.016236953 1 7.814110838894e+02 -3.177769463377e+03 9.463856544885e+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. PT105.600S Wed Jun 28 23:30:23 2023 -24.65588 -24.65521 -24.65257 -19.19506 -19.19444 -19.15738 -19.15212 -19.15177 -19.13967 -6.86828 -1.20924 -1.16717 -1.16415 -1.09936 -1.09533 -1.04346 -1.04086 -1.03606 -1.02573 -0.59934 -0.59048 -0.58843 -0.58439 -0.58099 -0.55799 -0.55657 -0.55299 -0.53842 -0.51324 -0.50652 -0.45652 -0.44941 -0.43596 -0.43293 -0.42538 -0.41526 -0.41295 -0.40651 -0.40127 -0.39679 -0.38157 -0.37571 -0.35552 -0.35096 -0.34831 -0.34008 -0.00971 0.00864 0.02134 0.02945 0.04771 0.07428 0.07770 0.08971 0.10826 0.11793 0.12213 0.12649 0.12975 0.14220 0.14538 0.15139 0.16004 0.16270 0.16592 0.16693 0.17450 0.18038 0.18302 0.18805 0.19841 0.20200 0.20791 0.21552 0.21902 0.23448 0.23877 0.24799 0.25445 0.26321 0.26883 0.27342 0.27668 0.27949 0.28623 0.29292 0.30215 0.31297 0.31440 0.32515 0.33777 0.34598 0.35407 0.35876 0.37393 0.39533 0.42001 0.43620 0.46470 0.47353 0.48018 0.48146 0.48907 0.49323 0.49824 0.50863 0.52119 0.53014 0.53685 0.54597 0.55092 0.57109 0.58820 0.59996 0.60711 0.62488 0.63217 0.64844 0.65597 0.76478 0.89764 0.91899 0.92693 0.93416 0.94532 0.95086 0.96098 0.96533 0.98336 0.99514 1.00061 1.01001 1.01529 1.03113 1.04743 1.06656 1.07969 1.08844 1.10391 1.16381 1.17065 1.19792 1.21019 1.22332 1.25063 1.26448 1.26727 1.29027 1.29566 1.31495 1.33947 1.34830 1.36226 1.37477 1.38043 1.39885 1.40429 1.41547 1.42043 1.42474 1.43578 1.45315 1.45673 1.46667 1.48186 1.50896 1.52653 1.57564 1.59144 1.59803 1.60901 1.61380 1.63607 1.64158 1.67174 1.70336 1.72332 1.74172 1.80752 1.82338 1.85005 1.86163 1.91480 1.91834 1.96578 1.98573 1.98948 1.99909 2.00684 2.03832 2.05284 2.11411 2.17565 2.19305 2.20797 2.21012 2.25894 2.28116 2.31450 2.34510 2.36330 2.40887 2.43420 2.51836 2.55913 2.58256 2.59065 2.62545 2.64874 2.67797 2.69189 2.74010 2.75311 2.76570 2.79939 2.87788 3.10009 3.10352 3.11395 3.12149 3.13301 3.16015 3.16810 3.17814 3.23565 3.25296 3.26815 3.27396 3.28148 3.28560 3.29116 3.31959 3.44919 3.50347 3.52725 3.64738 3.67874 3.68304 3.76740 3.79046 3.80555 3.81355 3.81716 3.82503 3.83180 3.83684 3.84767 3.85318 3.85580 3.88564 3.88997 3.90324 3.91105 3.94627 3.95790 4.08271 4.20548 4.22829 4.36426 4.63968 4.65228 4.93799 4.94989 4.95455 4.99961 5.06603 5.16245 5.26516 5.33252 5.34313 5.38146 5.51732 5.58054 5.59739 5.60670 5.63714 5.65668 5.70672 5.82653 6.27983 6.29506 6.37955 6.38838 6.46984 6.51379 6.58814 6.60273 6.64064 14.52925 49.83076 49.84373 49.87296 49.87780 49.89822 49.93184 66.81726 66.82559 66.83865 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 1.085443 -0.474772 -0.489709 -0.474713 -0.820650 0.378502 0.594227 0.345350 0.344829 0.342981 -0.607081 0.361996 -0.558498 0.505694 0.542491 0.500356 -0.670294 0.367237 -0.642591 0.343231 -0.641702 0.334090 0.333583 1.00000 5.7304 -1.5140 -1.6041 6.1402 14.3345 -48.3384 -54.5318 6.9256 4.5810 -2.9370 43.8464 -18.8265 -25.0199 6.9256 4.5810 -2.9370 201.1749 -26.5877 -14.4004 -14.4455 1.7295 15.3046 20.2814 7.4973 -3.6100 28.2077 -848.0376 -585.0649 -243.2052 314.4490 143.7893 55.1117 -36.8727 -28.4114 -11.4325 -382.2838 -400.6608 -104.0033 49.5291 74.5232 -34.1503 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ16 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF42 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.016237 RMSD=2.646e-09 Dipole=2.4154905,-0.0267801,0.0239059 Quadrupole=21.4562783,-7.580187,-13.8760913,-21.915727,1.2276302,-2.8622726 PG=C01 [X(B1F3H13O6)] 0 0.0721420986 -0.0108818125 -0.6013368893 0 -1.0560183591 -0.5949302906 -1.2586522604 0 -0.1072591813 1.401833458 -0.6007461163 0 0.117807143 -0.4704623728 0.7355346943 0 1.3019557337 -0.4007024058 -1.2569531567 0 -2.6920333883 -0.2571293464 -0.6273747871 0 2.5430159637 -0.3034638744 -0.5860388904 0 4.832619639 -2.8783373528 0.6833261708 0 -2.9582258465 3.0316491022 -1.0096572475 0 -1.3953648088 -0.5817397551 1.8781299831 0 3.4964747846 -0.2790407403 -0.1206955849 0 3.4969581719 0.4060908084 0.5664890336 0 -3.3404920217 0.1656360609 -0.0204988903 0 -3.1449448937 1.1801660512 -0.1057530924 0 3.690496396 -1.1863757551 0.3265311608 0 -3.0241684209 -0.114582603 0.9231271741 0 -2.6161093482 2.586338095 -0.2225356898 0 -1.6810442516 2.3923726123 -0.4145477791 0 3.9939207525 -2.5110594947 0.9949253573 0 3.3255929865 -3.1742239314 0.7735912508 0 -2.31986198 -0.5844055538 2.1833482796 0 -2.3628419028 0.0778029075 2.8865230548 0 1.3646886814 -0.0702619896 -2.162221317 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:.0721,-.0109,-.6013;-1.056,-.5949,-1.2587;-.1073,1.4018,-.6007;.1178,-.4705,.7355;1.302,-.4007,-1.257;-2.692,-.2571,-.6274;2.543,-.3035,-.586;4.8326,-2.8783,.6833;-2.9582,3.0316,-1.0097;-1.3954,-.5817,1.8781;3.4965,-.279,-.1207;3.497,.4061,.5665;-3.3405,.1656,-.0205;-3.1449,1.1802,-.1058;3.6905,-1.1864,.3265;-3.0242,-.1146,.9231;-2.6161,2.5863,-.2225;-1.681,2.3924,-.4145;3.9939,-2.5111,.9949;3.3256,-3.1742,.7736;-2.3199,-.5844,2.1833;-2.3628,.0778,2.8865;1.3647,-.0703,-2.1622; 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/ CONF42 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 46 665.9653697647 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) -0.0206129130 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.430357 0.000000 1.424061 2.306523 0.000000 1.414399 2.317356 2.311232 0.000000 1.447147 2.365961 2.380258 2.318854 0.000000 2.775244 1.785824 3.071469 3.130214 4.045854 0.000000 2.488183 3.672929 3.151541 2.766963 1.414147 5.235418 0.000000 5.703929 6.607669 6.661164 5.294341 4.729582 8.075213 3.671995 0.000000 4.313566 4.102739 3.309308 4.977194 5.476435 3.321605 6.447177 9.924284 0.000000 2.937211 3.155112 3.426165 1.899367 4.139693 2.839767 4.654074 6.744606 4.882461 0.000000 3.468282 4.703182 4.005332 3.490726 2.474226 6.209254 1.061237 3.031184 7.308494 5.293111 0.000000 3.642396 5.006274 3.917183 3.495080 2.965450 6.337885 1.655836 3.547550 7.144732 5.160527 0.970375 0.000000 3.466209 2.707454 3.509796 3.596671 4.837549 0.983630 5.929212 8.749908 3.055911 2.819021 6.852145 6.866811 0.000000 3.466100 2.973846 3.085723 3.752051 4.857914 1.594690 5.897858 8.985301 2.068791 3.178228 6.799850 6.720564 1.036715 0.000000 3.916020 5.039049 4.688456 3.666596 2.971503 6.519979 1.711441 2.072313 7.986403 5.351544 1.030006 1.622032 7.168205 7.246423 0.000000 3.452808 2.977333 3.623543 3.167626 4.852831 1.592071 5.771204 8.332164 3.693072 1.945062 6.605710 6.551594 1.033931 1.658178 6.825789 0.000000 3.757092 3.691597 2.800076 4.211440 5.034249 2.873146 5.924497 9.282609 0.966905 3.992459 6.751626 6.538014 2.534827 1.506859 7.369404 2.962099 0.000000 2.980635 3.166567 1.868860 3.571328 4.172434 2.843810 5.013943 8.450653 1.547263 3.766076 5.833481 5.632003 2.804888 1.925566 6.496929 3.142957 0.974083 0.000000 4.917244 5.852525 5.888682 4.388118 4.095270 7.239754 3.078644 0.967162 9.114401 5.791953 2.544400 2.990033 7.873335 8.111722 1.514465 7.416322 8.435530 7.631218 0.000000 4.741530 5.475517 5.883331 4.195434 3.988814 6.832567 3.271435 1.538449 9.009951 5.498038 3.034969 3.590391 7.498129 7.848683 2.069917 7.050052 8.335477 7.580573 0.967180 0.000000 3.715519 3.666712 4.073320 2.837495 4.998698 2.854082 5.603215 7.659646 4.866071 0.973581 6.263517 6.118065 2.541887 3.005738 6.319379 1.518202 3.991197 4.002294 6.707324 6.369124 0.000000 4.254666 4.398049 4.359100 3.328808 5.552306 3.545141 6.022582 8.085018 4.925435 1.545272 6.595627 6.310910 3.068272 3.283383 6.692878 2.080694 4.002891 4.088906 7.119605 6.884653 0.966862 0.000000 2.027452 2.636577 2.602288 3.179916 0.965731 4.341390 1.981714 5.292350 5.444065 4.919750 2.959042 3.495618 5.175070 5.111695 3.584547 5.365017 5.163977 4.288988 4.778905 4.700928 5.720510 6.277438 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:.064,-.5271,.3561;-.7785,-.3514,1.4985;-.6246,-1.363,-.5686;.2969,.7318,-.2452;1.3406,-1.0865,.7456;-2.4136,.3286,1.2677;2.4681,-.9774,-.101;5.5663,.9689,.2095;-3.882,-1.9391,-.6648;-1.0503,2.0365,-.5457;3.3521,-.899,-.6829;3.11,-.8219,-1.6194;-3.1629,.6799,.7361;-3.3574,-.068,.0451;3.8745,-.0534,-.4128;-2.751,1.4667,.2069;-3.3875,-1.1709,-.9813;-2.45,-1.4348,-.9631;4.6562,1.1873,-.0341;4.2769,1.6133,.7469;-1.9036,2.5039,-.5081;-2.1773,2.6184,-1.4283;1.2628,-1.9754,1.115; 1.3693468 0.4150813 0.3676083 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= 1.88D-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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.016236953126 -784.016236953 1 7.814110838894e+02 -3.177769463377e+03 9.463856544885e+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. PT1325.400S Wed Jun 28 23:33:33 2023 -24.65588 -24.65521 -24.65257 -19.19506 -19.19444 -19.15738 -19.15212 -19.15177 -19.13967 -6.86828 -1.20924 -1.16717 -1.16415 -1.09936 -1.09533 -1.04346 -1.04086 -1.03606 -1.02573 -0.59934 -0.59048 -0.58843 -0.58439 -0.58099 -0.55799 -0.55657 -0.55299 -0.53842 -0.51324 -0.50652 -0.45652 -0.44941 -0.43596 -0.43293 -0.42538 -0.41526 -0.41295 -0.40651 -0.40127 -0.39679 -0.38157 -0.37571 -0.35552 -0.35096 -0.34831 -0.34008 -0.00971 0.00864 0.02134 0.02945 0.04771 0.07428 0.07770 0.08971 0.10826 0.11793 0.12213 0.12649 0.12975 0.14220 0.14538 0.15139 0.16004 0.16270 0.16592 0.16693 0.17450 0.18038 0.18302 0.18805 0.19841 0.20200 0.20791 0.21552 0.21902 0.23448 0.23877 0.24799 0.25445 0.26321 0.26883 0.27342 0.27668 0.27949 0.28623 0.29292 0.30215 0.31297 0.31440 0.32515 0.33777 0.34598 0.35407 0.35876 0.37393 0.39533 0.42001 0.43620 0.46470 0.47353 0.48018 0.48146 0.48907 0.49323 0.49824 0.50863 0.52119 0.53014 0.53685 0.54597 0.55092 0.57109 0.58820 0.59996 0.60711 0.62488 0.63217 0.64844 0.65597 0.76478 0.89764 0.91899 0.92693 0.93416 0.94532 0.95086 0.96098 0.96533 0.98336 0.99514 1.00061 1.01001 1.01529 1.03113 1.04743 1.06656 1.07969 1.08844 1.10391 1.16381 1.17065 1.19792 1.21019 1.22332 1.25063 1.26448 1.26727 1.29027 1.29566 1.31495 1.33947 1.34830 1.36226 1.37477 1.38043 1.39885 1.40429 1.41547 1.42043 1.42474 1.43578 1.45315 1.45673 1.46667 1.48186 1.50896 1.52653 1.57564 1.59144 1.59803 1.60901 1.61380 1.63607 1.64158 1.67174 1.70336 1.72332 1.74172 1.80752 1.82338 1.85005 1.86163 1.91480 1.91834 1.96578 1.98573 1.98948 1.99909 2.00684 2.03832 2.05284 2.11411 2.17565 2.19305 2.20797 2.21012 2.25894 2.28116 2.31450 2.34510 2.36330 2.40887 2.43420 2.51836 2.55913 2.58256 2.59065 2.62545 2.64874 2.67797 2.69189 2.74010 2.75311 2.76570 2.79939 2.87788 3.10009 3.10352 3.11395 3.12149 3.13301 3.16015 3.16810 3.17814 3.23565 3.25296 3.26815 3.27396 3.28148 3.28560 3.29116 3.31959 3.44919 3.50347 3.52725 3.64738 3.67874 3.68304 3.76740 3.79046 3.80555 3.81355 3.81716 3.82503 3.83180 3.83684 3.84767 3.85318 3.85580 3.88564 3.88997 3.90324 3.91105 3.94627 3.95790 4.08271 4.20548 4.22829 4.36426 4.63968 4.65228 4.93799 4.94989 4.95455 4.99961 5.06603 5.16245 5.26516 5.33252 5.34313 5.38146 5.51732 5.58054 5.59739 5.60670 5.63714 5.65668 5.70672 5.82653 6.27983 6.29506 6.37955 6.38838 6.46984 6.51379 6.58814 6.60273 6.64064 14.52925 49.83076 49.84373 49.87296 49.87780 49.89822 49.93184 66.81726 66.82559 66.83865 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 1.085443 -0.474772 -0.489709 -0.474713 -0.820650 0.378502 0.594227 0.345350 0.344829 0.342981 -0.607081 0.361996 -0.558498 0.505694 0.542491 0.500356 -0.670294 0.367237 -0.642591 0.343231 -0.641702 0.334090 0.333583 1.00000 5.7304 -1.5140 -1.6041 6.1402 14.3345 -48.3384 -54.5318 6.9256 4.5810 -2.9370 43.8464 -18.8265 -25.0199 6.9256 4.5810 -2.9370 201.1749 -26.5877 -14.4004 -14.4455 1.7295 15.3046 20.2814 7.4973 -3.6100 28.2077 -848.0376 -585.0649 -243.2052 314.4490 143.7893 55.1117 -36.8727 -28.4114 -11.4325 -382.2838 -400.6608 -104.0033 49.5291 74.5232 -34.1503 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ16 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/CONF42 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.016237 RMSD=2.646e-09 Dipole=2.4154905,-0.0267801,0.0239059 Quadrupole=21.4562783,-7.580187,-13.8760913,-21.915727,1.2276302,-2.8622726 PG=C01 [X(B1F3H13O6)] 0 0.0721420986 -0.0108818125 -0.6013368893 0 -1.0560183591 -0.5949302906 -1.2586522604 0 -0.1072591813 1.401833458 -0.6007461163 0 0.117807143 -0.4704623728 0.7355346943 0 1.3019557337 -0.4007024058 -1.2569531567 0 -2.6920333883 -0.2571293464 -0.6273747871 0 2.5430159637 -0.3034638744 -0.5860388904 0 4.832619639 -2.8783373528 0.6833261708 0 -2.9582258465 3.0316491022 -1.0096572475 0 -1.3953648088 -0.5817397551 1.8781299831 0 3.4964747846 -0.2790407403 -0.1206955849 0 3.4969581719 0.4060908084 0.5664890336 0 -3.3404920217 0.1656360609 -0.0204988903 0 -3.1449448937 1.1801660512 -0.1057530924 0 3.690496396 -1.1863757551 0.3265311608 0 -3.0241684209 -0.114582603 0.9231271741 0 -2.6161093482 2.586338095 -0.2225356898 0 -1.6810442516 2.3923726123 -0.4145477791 0 3.9939207525 -2.5110594947 0.9949253573 0 3.3255929865 -3.1742239314 0.7735912508 0 -2.31986198 -0.5844055538 2.1833482796 0 -2.3628419028 0.0778029075 2.8865230548 0 1.3646886814 -0.0702619896 -2.162221317 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:.0721,-.0109,-.6013;-1.056,-.5949,-1.2587;-.1073,1.4018,-.6007;.1178,-.4705,.7355;1.302,-.4007,-1.257;-2.692,-.2571,-.6274;2.543,-.3035,-.586;4.8326,-2.8783,.6833;-2.9582,3.0316,-1.0097;-1.3954,-.5817,1.8781;3.4965,-.279,-.1207;3.497,.4061,.5665;-3.3405,.1656,-.0205;-3.1449,1.1802,-.1058;3.6905,-1.1864,.3265;-3.0242,-.1146,.9231;-2.6161,2.5863,-.2225;-1.681,2.3924,-.4145;3.9939,-2.5111,.9949;3.3256,-3.1742,.7736;-2.3199,-.5844,2.1833;-2.3628,.0778,2.8865;1.3647,-.0703,-2.1622; 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/ CONF42 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 46 665.9653697647 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) -0.0206129130 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.430357 0.000000 1.424061 2.306523 0.000000 1.414399 2.317356 2.311232 0.000000 1.447147 2.365961 2.380258 2.318854 0.000000 2.775244 1.785824 3.071469 3.130214 4.045854 0.000000 2.488183 3.672929 3.151541 2.766963 1.414147 5.235418 0.000000 5.703929 6.607669 6.661164 5.294341 4.729582 8.075213 3.671995 0.000000 4.313566 4.102739 3.309308 4.977194 5.476435 3.321605 6.447177 9.924284 0.000000 2.937211 3.155112 3.426165 1.899367 4.139693 2.839767 4.654074 6.744606 4.882461 0.000000 3.468282 4.703182 4.005332 3.490726 2.474226 6.209254 1.061237 3.031184 7.308494 5.293111 0.000000 3.642396 5.006274 3.917183 3.495080 2.965450 6.337885 1.655836 3.547550 7.144732 5.160527 0.970375 0.000000 3.466209 2.707454 3.509796 3.596671 4.837549 0.983630 5.929212 8.749908 3.055911 2.819021 6.852145 6.866811 0.000000 3.466100 2.973846 3.085723 3.752051 4.857914 1.594690 5.897858 8.985301 2.068791 3.178228 6.799850 6.720564 1.036715 0.000000 3.916020 5.039049 4.688456 3.666596 2.971503 6.519979 1.711441 2.072313 7.986403 5.351544 1.030006 1.622032 7.168205 7.246423 0.000000 3.452808 2.977333 3.623543 3.167626 4.852831 1.592071 5.771204 8.332164 3.693072 1.945062 6.605710 6.551594 1.033931 1.658178 6.825789 0.000000 3.757092 3.691597 2.800076 4.211440 5.034249 2.873146 5.924497 9.282609 0.966905 3.992459 6.751626 6.538014 2.534827 1.506859 7.369404 2.962099 0.000000 2.980635 3.166567 1.868860 3.571328 4.172434 2.843810 5.013943 8.450653 1.547263 3.766076 5.833481 5.632003 2.804888 1.925566 6.496929 3.142957 0.974083 0.000000 4.917244 5.852525 5.888682 4.388118 4.095270 7.239754 3.078644 0.967162 9.114401 5.791953 2.544400 2.990033 7.873335 8.111722 1.514465 7.416322 8.435530 7.631218 0.000000 4.741530 5.475517 5.883331 4.195434 3.988814 6.832567 3.271435 1.538449 9.009951 5.498038 3.034969 3.590391 7.498129 7.848683 2.069917 7.050052 8.335477 7.580573 0.967180 0.000000 3.715519 3.666712 4.073320 2.837495 4.998698 2.854082 5.603215 7.659646 4.866071 0.973581 6.263517 6.118065 2.541887 3.005738 6.319379 1.518202 3.991197 4.002294 6.707324 6.369124 0.000000 4.254666 4.398049 4.359100 3.328808 5.552306 3.545141 6.022582 8.085018 4.925435 1.545272 6.595627 6.310910 3.068272 3.283383 6.692878 2.080694 4.002891 4.088906 7.119605 6.884653 0.966862 0.000000 2.027452 2.636577 2.602288 3.179916 0.965731 4.341390 1.981714 5.292350 5.444065 4.919750 2.959042 3.495618 5.175070 5.111695 3.584547 5.365017 5.163977 4.288988 4.778905 4.700928 5.720510 6.277438 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:.064,-.5271,.3561;-.7785,-.3514,1.4985;-.6246,-1.363,-.5686;.2969,.7318,-.2452;1.3406,-1.0865,.7456;-2.4136,.3286,1.2677;2.4681,-.9774,-.101;5.5663,.9689,.2095;-3.882,-1.9391,-.6648;-1.0503,2.0365,-.5457;3.3521,-.899,-.6829;3.11,-.8219,-1.6194;-3.1629,.6799,.7361;-3.3574,-.068,.0451;3.8745,-.0534,-.4128;-2.751,1.4667,.2069;-3.3875,-1.1709,-.9813;-2.45,-1.4348,-.9631;4.6562,1.1873,-.0341;4.2769,1.6133,.7469;-1.9036,2.5039,-.5081;-2.1773,2.6184,-1.4283;1.2628,-1.9754,1.115; 1.3693468 0.4150813 0.3676083 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= 6.93D-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= 560 560 560 560 560 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.021184733138 -784.054587418213 -0.033402685076 -784.054736292443 -0.000148874230 -784.054884534263 -0.000148241820 -784.054892178209 -0.000007643946 -784.054892965487 -0.000000787278 -784.054892986981 -0.000000021495 -784.054892994638 -0.000000007657 -784.054892994672 -0.000000000033 -784.054892995 9 7.812965404732e+02 -3.177985110509e+03 9.466771889953e+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. PT1995.500S Wed Jun 28 23:37:43 2023 -24.65397 -24.65337 -24.65070 -19.19441 -19.19386 -19.15709 -19.15181 -19.15147 -19.13804 -6.85808 -1.20549 -1.16419 -1.16123 -1.09810 -1.09428 -1.04239 -1.03964 -1.03479 -1.02326 -0.59692 -0.58921 -0.58675 -0.58320 -0.57918 -0.55640 -0.55543 -0.55151 -0.53546 -0.51029 -0.50357 -0.45560 -0.44902 -0.43519 -0.43231 -0.42404 -0.41518 -0.41240 -0.40656 -0.40064 -0.39595 -0.38082 -0.37466 -0.35581 -0.35113 -0.34842 -0.33963 -0.01051 0.00830 0.02073 0.02876 0.04614 0.07185 0.07571 0.08835 0.10658 0.11408 0.11929 0.12274 0.12850 0.13783 0.14351 0.14872 0.15075 0.16014 0.16266 0.16485 0.16954 0.17563 0.17970 0.18556 0.19470 0.19801 0.20275 0.21008 0.21359 0.22587 0.23245 0.23903 0.24864 0.25627 0.26082 0.26523 0.26793 0.27324 0.28220 0.28593 0.29532 0.30128 0.30707 0.31791 0.32477 0.33255 0.33882 0.35123 0.36223 0.36871 0.39758 0.40293 0.40926 0.42516 0.44374 0.45795 0.46447 0.47307 0.47505 0.48189 0.48823 0.49503 0.50274 0.50507 0.51580 0.52409 0.53692 0.54302 0.55106 0.55609 0.57596 0.58466 0.59674 0.60444 0.61717 0.62431 0.63707 0.65018 0.65904 0.66550 0.67244 0.68705 0.69357 0.70698 0.71251 0.72414 0.74114 0.77675 0.78601 0.79006 0.80584 0.82227 0.82685 0.83187 0.83300 0.84383 0.86266 0.86725 0.89037 0.90362 0.91025 0.91532 0.92865 0.93154 0.94733 0.95288 0.97511 0.98074 0.99227 1.00082 1.01050 1.01570 1.02080 1.02788 1.03113 1.05232 1.05845 1.06834 1.08900 1.09490 1.10634 1.11733 1.12181 1.13137 1.13453 1.15295 1.16540 1.17534 1.19305 1.19704 1.20017 1.21148 1.23260 1.23757 1.24698 1.25076 1.25823 1.26107 1.28175 1.28993 1.30305 1.30540 1.30942 1.31657 1.32913 1.33444 1.34931 1.35334 1.37530 1.38287 1.39518 1.40541 1.42245 1.43284 1.44475 1.46451 1.47192 1.47837 1.49298 1.49911 1.52538 1.53382 1.53628 1.54506 1.55853 1.56474 1.57386 1.58442 1.59513 1.59891 1.62114 1.63625 1.64548 1.65547 1.66241 1.68925 1.71435 1.72246 1.73943 1.76114 1.77462 1.79800 1.80312 1.81690 1.83605 1.87123 1.90004 1.91716 1.94807 1.96662 1.99255 2.00259 2.04813 2.07668 2.15736 2.20702 2.22960 2.25040 2.26926 2.27399 2.28558 2.29569 2.33639 2.34223 2.48837 2.56386 2.57944 2.65804 2.68238 2.70748 2.71553 2.72802 2.73536 2.74078 2.74724 2.75999 2.79665 2.81904 2.84961 2.88533 2.92401 2.93205 2.98156 3.01129 3.03425 3.11045 3.12194 3.12863 3.13993 3.14530 3.16839 3.19323 3.22583 3.27481 3.27558 3.29437 3.31627 3.32437 3.33945 3.35324 3.36140 3.37933 3.38642 3.40488 3.41512 3.42446 3.43820 3.44591 3.46824 3.48563 3.49793 3.51990 3.54028 3.55810 3.60212 3.65150 3.70238 3.70773 3.72617 3.79687 3.83950 3.86502 3.94979 3.97780 3.99428 4.01288 4.02324 4.03622 4.04678 4.09019 4.10639 4.12296 4.13839 4.15301 4.15757 4.21247 4.21741 4.26067 4.29041 4.30511 4.32732 4.35793 4.36822 4.52737 4.55475 4.58173 4.60398 4.62720 4.62806 4.65647 4.66685 4.70003 4.72038 4.73523 4.74217 4.74995 4.76256 4.77311 4.78892 4.81519 4.83222 4.84972 4.87822 4.88533 4.89203 4.92277 4.94600 4.96840 4.97285 5.00408 5.02719 5.03795 5.05841 5.07092 5.08581 5.09013 5.11695 5.12340 5.13192 5.15015 5.16238 5.16840 5.19481 5.21448 5.21894 5.22755 5.24765 5.26220 5.27484 5.28156 5.29082 5.30161 5.32661 5.38374 5.39118 5.39751 5.41158 5.41928 5.43535 5.44758 5.48783 5.50249 5.51952 5.56127 5.57565 5.58559 5.59330 5.60591 5.61829 5.62521 5.63741 5.66445 5.70089 5.71815 5.73534 5.74002 5.78221 5.83055 5.84018 5.90364 5.92380 5.94866 6.15423 6.38143 6.40571 6.44952 6.52090 6.54617 6.58925 6.64165 6.64819 6.65243 6.66254 6.67633 6.68044 6.68773 6.70462 6.72698 6.73633 6.77777 6.79894 6.80626 6.85888 6.87591 6.92565 6.94551 6.96066 6.97126 6.98166 6.99152 7.01647 7.03582 7.04819 7.08410 7.10433 7.13669 7.14962 7.20840 7.32220 7.34060 7.36876 7.44018 7.45540 7.68057 8.03640 8.04924 14.35882 14.36686 14.36957 14.37735 14.38371 14.38529 14.38804 14.39486 14.39644 14.40128 14.40774 14.42568 14.43983 14.44227 14.45169 14.45422 14.47831 14.54086 14.64022 14.65788 14.66572 14.67812 14.78813 14.83127 14.91880 14.94148 14.97337 15.04230 15.04757 15.04824 16.00568 19.33344 19.34028 19.34364 19.36801 19.38515 19.39381 19.40379 19.41278 19.47713 19.51886 19.55118 19.57129 19.59008 19.61981 19.62745 49.93941 49.95815 50.00572 50.01075 50.04430 50.16361 66.97978 67.05065 67.06329 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 1.366470 -0.464712 -0.510268 -0.527096 -1.091579 0.375327 0.752054 0.313641 0.306894 0.412967 -0.708836 0.307794 -0.661367 0.619233 0.647021 0.611041 -0.752186 0.430727 -0.628328 0.311566 -0.721443 0.296707 0.314374 1.00000 5.6406 -1.3525 -1.6181 6.0220 15.2524 -47.7987 -54.1184 6.4003 4.1779 -2.7982 44.1407 -18.9105 -25.2302 6.4003 4.1779 -2.7982 196.9405 -24.7667 -14.2375 -14.4337 2.7523 13.1263 19.4828 7.2972 -3.3784 27.1933 -830.5456 -579.0773 -241.7813 306.4728 135.0135 49.6008 -36.0908 -28.1278 -11.2006 -377.9877 -396.7762 -104.3700 48.5488 71.8106 -33.7772 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ16 LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF42water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.054893 RMSD=6.946e-09 Dipole=2.3675576,-0.0496502,0.0738253 Quadrupole=21.9795448,-7.8925612,-14.0869836,-21.6422078,1.1376935,-2.8780002 PG=C01 [X(B1F3H13O6)] 0 0.0721420986 -0.0108818125 -0.6013368893 0 -1.0560183591 -0.5949302906 -1.2586522604 0 -0.1072591813 1.401833458 -0.6007461163 0 0.117807143 -0.4704623728 0.7355346943 0 1.3019557337 -0.4007024058 -1.2569531567 0 -2.6920333883 -0.2571293464 -0.6273747871 0 2.5430159637 -0.3034638744 -0.5860388904 0 4.832619639 -2.8783373528 0.6833261708 0 -2.9582258465 3.0316491022 -1.0096572475 0 -1.3953648088 -0.5817397551 1.8781299831 0 3.4964747846 -0.2790407403 -0.1206955849 0 3.4969581719 0.4060908084 0.5664890336 0 -3.3404920217 0.1656360609 -0.0204988903 0 -3.1449448937 1.1801660512 -0.1057530924 0 3.690496396 -1.1863757551 0.3265311608 0 -3.0241684209 -0.114582603 0.9231271741 0 -2.6161093482 2.586338095 -0.2225356898 0 -1.6810442516 2.3923726123 -0.4145477791 0 3.9939207525 -2.5110594947 0.9949253573 0 3.3255929865 -3.1742239314 0.7735912508 0 -2.31986198 -0.5844055538 2.1833482796 0 -2.3628419028 0.0778029075 2.8865230548 0 1.3646886814 -0.0702619896 -2.162221317