Gaussian 16 GINC-DEPAZ12 LAMSABHI Optimization basicity/ CONF52 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:-.0366,-1.0338,-.4884;.7586,-2.1314,-.8288;-1.2976,-1.1775,-1.0586;-.1491,-.9626,.9115;.5981,.2304,-.9315;-3.5823,.9784,-.6126;1.8728,.5244,-.2876;2.9944,-2.2074,.3844;-.4516,1.6783,-.9302;-1.7147,-.1747,1.7999;2.8059,.6734,.1606;2.659,1.1148,1.0119;-3.1783,1.5926,.02;-2.2707,1.9591,-.4194;3.2144,-.2758,.3568;-2.9268,1.0394,.8694;-1.0875,2.4269,-.9608;-.7243,3.0982,-.3697;3.7136,-1.6017,.6035;4.4059,-1.7996,-.0394;-2.5256,.2916,2.0548;-3.1767,-.4048,2.2043;.7869,.2181,-1.88; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141964/Gau-18170.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141964/" 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/ CONF52 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 5 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 7 9 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3975 1.3914 1.4062 1.4824 1.458 1.7883 0.9672 0.9698 1.0458 0.9655 0.9827 0.9695 0.9701 1.0519 1.073 1.0444 1.3827 1.4381 1.4578 0.9654 0.9653 0.9651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 2 3 3 4 1 1 1 7 7 9 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 9 23 9 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.5587 109.1339 110.6947 109.9152 110.7109 106.7788 114.4719 116.0352 111.4581 110.4641 105.3679 97.2179 107.8104 107.3284 107.8024 107.5548 107.1817 108.0774 106.485 105.4997 108.5039 106.3133 104.7388 108.8879 105.2573 104.9513 108.0868 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 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 5 5 13 11 13 5 5 13 11 13 7 9 14 15 16 7 9 14 15 16 11 17 17 19 21 11 17 17 19 21 8 10 1 1 1 8 10 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.6065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.72 179.5182 177.2626 179.0017 178.7013 184.6914 181.1207 179.7188 178.0124 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 D28 D29 D30 D31 D32 D33 2 2 2 3 3 3 4 4 4 1 1 9 9 23 23 1 1 7 7 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 17 17 17 17 17 17 19 19 19 19 17 17 17 17 21 21 21 21 7 9 23 7 9 23 7 9 23 12 15 12 15 12 15 14 18 14 18 14 18 8 20 8 20 9 18 9 18 10 22 10 22 -63.646 165.8245 55.8101 174.6579 44.1283 -65.8861 55.0307 -75.4988 174.4867 -85.3329 30.2353 48.389 163.9572 152.7477 -91.6841 5.0873 120.6067 -127.7897 -12.2703 122.5309 -121.9498 -6.942 105.024 108.4228 -139.6112 -72.2071 174.925 43.1234 -69.7445 77.0241 -34.8547 -38.4595 -150.3383 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|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 464 308 679.9973607290 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.15D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 29 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00178 0.00273 0.00522 0.00711 0.00901 0.01173 0.02229 0.02333 0.02558 0.02843 0.03550 0.03831 0.03856 0.04265 0.04360 0.04624 0.05124 0.05377 0.05663 0.06066 0.06113 0.06526 0.06709 0.06997 0.07584 0.08471 0.09312 0.09769 0.10426 0.11312 0.11645 0.12657 0.12965 0.13613 0.14720 0.15324 0.15942 0.16274 0.16550 0.22725 0.24920 0.25346 0.29818 0.33080 0.35312 0.37078 0.39901 0.41820 0.44664 0.45424 0.51361 0.52392 0.53394 0.53529 0.53907 0.54205 0.54348 0.54422 0.54649 0.82271 1.14320 2.81180 -8.71058068e-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 A36 A37 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 D28 D29 D30 D31 D32 D33 2.69387 2.65012 2.68597 2.77281 2.82515 3.34857 1.82846 1.83446 1.96290 1.84220 1.86193 1.84339 1.83450 1.97440 2.00188 1.96188 2.70475 2.79013 2.82230 1.82679 1.82714 1.82703 1.90043 1.88993 1.93955 1.91852 1.94814 1.86628 1.97413 1.96576 1.95040 1.88693 1.88456 1.79134 1.90130 1.83018 1.90260 1.89096 1.88342 1.87860 1.88270 1.85320 1.92834 1.76828 1.84838 1.96297 1.82395 1.84296 1.94176 3.00863 3.12242 3.12916 2.96031 3.10141 3.11134 3.24306 3.15846 3.10223 3.05802 -1.09495 3.04213 1.03625 3.06304 0.91692 -1.08895 0.96426 -1.18186 3.09546 -1.48135 0.53454 0.72044 2.73633 2.66752 -1.59978 -0.09128 1.98678 -2.29764 -0.21958 1.98964 -2.21548 0.04586 1.98192 2.04384 -2.30329 -1.27213 2.99750 0.75759 -1.25596 1.41640 -0.56911 -0.61378 -2.59929 -0.00003 0.00003 0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00005 0.00001 0.00003 0.00002 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00004 -0.00003 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 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 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 -0.00006 0.00003 0.00035 -0.00014 0.00000 0.00001 -0.00009 -0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00008 0.00002 0.00014 0.00003 -0.00015 -0.00001 -0.00001 -0.00001 -0.00004 0.00009 0.00001 -0.00003 0.00001 -0.00004 -0.00028 0.00040 -0.00003 -0.00016 0.00007 0.00001 0.00006 0.00016 0.00002 0.00012 -0.00002 0.00010 -0.00009 -0.00004 0.00032 0.00009 0.00000 -0.00009 0.00032 -0.00005 0.00015 -0.00012 -0.00012 0.00001 -0.00001 0.00007 -0.00005 -0.00018 0.00008 -0.00015 0.00006 -0.00034 -0.00023 -0.00048 -0.00031 -0.00019 -0.00044 -0.00025 -0.00013 -0.00038 0.00004 0.00016 0.00025 0.00038 0.00023 0.00035 -0.00000 0.00024 0.00023 0.00048 0.00019 0.00044 0.00000 0.00000 0.00018 0.00018 -0.00063 -0.00069 -0.00053 -0.00059 0.00130 0.00112 0.00108 0.00091 -0.00004 0.00009 0.00006 -0.00007 0.00023 -0.00025 0.00000 -0.00001 -0.00007 -0.00000 0.00003 0.00000 -0.00001 0.00002 -0.00006 0.00007 0.00015 -0.00010 -0.00031 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00004 -0.00004 -0.00001 0.00000 -0.00011 0.00019 -0.00003 -0.00021 -0.00002 0.00020 0.00006 0.00002 0.00002 0.00000 0.00004 0.00004 -0.00005 0.00002 0.00007 0.00015 0.00003 -0.00001 -0.00010 0.00002 0.00007 -0.00002 -0.00011 0.00006 -0.00003 0.00003 -0.00011 0.00016 -0.00001 0.00006 -0.00002 -0.00004 0.00017 -0.00017 -0.00006 0.00016 -0.00019 -0.00001 0.00021 -0.00014 -0.00032 -0.00024 -0.00029 -0.00021 -0.00018 -0.00010 -0.00014 -0.00009 0.00001 0.00007 -0.00001 0.00005 0.00008 0.00020 0.00016 0.00028 -0.00005 -0.00009 0.00003 -0.00001 -0.00003 -0.00004 -0.00008 -0.00009 -0.00011 0.00010 -0.00000 -0.00004 0.00059 -0.00038 0.00000 0.00000 -0.00015 -0.00003 0.00004 0.00000 -0.00001 0.00001 -0.00014 0.00009 0.00029 -0.00007 -0.00045 -0.00001 -0.00001 -0.00000 -0.00004 0.00010 0.00005 -0.00007 -0.00000 -0.00004 -0.00040 0.00059 -0.00006 -0.00036 0.00006 0.00021 0.00012 0.00017 0.00005 0.00012 0.00001 0.00014 -0.00014 -0.00002 0.00039 0.00024 0.00003 -0.00010 0.00022 -0.00003 0.00021 -0.00014 -0.00023 0.00006 -0.00004 0.00010 -0.00016 -0.00002 0.00008 -0.00008 0.00004 -0.00039 -0.00005 -0.00065 -0.00037 -0.00004 -0.00063 -0.00026 0.00007 -0.00052 -0.00028 -0.00008 -0.00004 0.00016 0.00005 0.00025 -0.00015 0.00016 0.00025 0.00055 0.00018 0.00048 0.00008 0.00020 0.00034 0.00046 -0.00068 -0.00078 -0.00050 -0.00060 0.00127 0.00108 0.00101 0.00082 2.69376 2.65021 2.68597 2.77277 2.82574 3.34818 1.82846 1.83447 1.96274 1.84218 1.86197 1.84339 1.83449 1.97442 2.00173 1.96197 2.70504 2.79006 2.82185 1.82678 1.82714 1.82702 1.90039 1.89003 1.93960 1.91845 1.94814 1.86624 1.97374 1.96635 1.95034 1.88656 1.88461 1.79155 1.90142 1.83035 1.90265 1.89108 1.88344 1.87875 1.88257 1.85318 1.92873 1.76852 1.84841 1.96287 1.82416 1.84294 1.94198 3.00849 3.12219 3.12923 2.96027 3.10150 3.11118 3.24304 3.15853 3.10215 3.05806 -1.09533 3.04207 1.03560 3.06267 0.91689 -1.08958 0.96400 -1.18178 3.09493 -1.48163 0.53446 0.72040 2.73649 2.66757 -1.59953 -0.09143 1.98694 -2.29739 -0.21902 1.98982 -2.21500 0.04594 1.98212 2.04418 -2.30283 -1.27281 2.99672 0.75709 -1.25656 1.41767 -0.56802 -0.61277 -2.59847 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000011 0.001627 0.000547 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.307141e-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 5 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 7 9 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4255 1.4024 1.4214 1.4673 1.495 1.772 0.9676 0.9708 1.0387 0.9749 0.9853 0.9755 0.9708 1.0448 1.0593 1.0382 1.4313 1.4765 1.4935 0.9667 0.9669 0.9668 -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 A26 A27 2 2 2 3 3 4 1 1 1 7 7 9 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 9 23 9 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.8864 108.2851 111.128 109.9229 111.6203 106.93 113.1094 112.6299 111.7495 108.1129 107.9772 102.6361 108.9362 104.8617 109.0112 108.344 107.9123 107.6361 107.8709 106.1805 110.4856 101.315 105.9043 112.4699 104.5044 105.594 111.2549 -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|-DE/DX = 0.0 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 5 13 11 13 5 5 13 11 7 9 14 15 16 7 9 14 15 11 17 17 19 21 11 17 17 19 8 10 1 1 1 8 10 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 172.3818 -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 = 0.0 178.9017 179.2879 169.613 177.6976 178.2666 185.8138 180.9664 177.7447 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 D28 D29 D30 D31 D32 2 2 2 3 3 3 4 4 4 1 1 9 9 23 23 1 1 7 7 23 23 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 17 17 17 17 17 17 19 19 19 19 17 17 17 17 21 21 21 7 9 23 7 9 23 7 9 23 12 15 12 15 12 15 14 18 14 18 14 18 8 20 8 20 9 18 9 18 10 22 10 -62.7358 174.3009 59.3728 175.4991 52.5359 -62.3922 55.2479 -67.7153 177.3566 -84.875 30.6267 41.2782 156.7799 152.8374 -91.6608 -5.2299 113.8344 -131.645 -12.5808 113.9981 -126.9377 2.6276 113.5556 117.1033 -131.9688 -72.8878 171.7443 43.4065 -71.9614 81.1537 -32.6075 -35.1669 -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|-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) -0.0216511036 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:-.0366,-1.0338,-.4884;.7586,-2.1314,-.8288;-1.2976,-1.1775,-1.0586;-.1491,-.9626,.9115;.5981,.2304,-.9315;-3.5823,.9784,-.6126;1.8728,.5244,-.2876;2.9944,-2.2074,.3844;-.4516,1.6783,-.9302;-1.7147,-.1747,1.7999;2.8059,.6734,.1606;2.659,1.1148,1.0119;-3.1783,1.5926,.02;-2.2707,1.9591,-.4194;3.2144,-.2758,.3568;-2.9268,1.0394,.8695;-1.0875,2.4269,-.9608;-.7243,3.0982,-.3697;3.7136,-1.6017,.6035;4.4059,-1.7996,-.0394;-2.5256,.2916,2.0548;-3.1767,-.4048,2.2043;.7869,.2181,-1.88; 0.000000 1.397491 0.000000 1.391420 2.278367 0.000000 1.406239 2.284466 2.290536 0.000000 1.482405 2.369536 2.364846 2.319180 0.000000 4.078856 5.344354 3.172863 4.228191 4.258831 0.000000 2.472658 2.930445 3.680042 2.781627 1.458021 5.483676 0.000000 3.365402 2.544850 4.643751 3.421847 3.662912 7.375445 3.028576 0.000000 2.778982 3.998573 2.981277 3.233832 1.788309 3.223747 2.673400 5.357358 0.000000 2.964890 4.105644 3.057876 1.964978 3.601944 3.261561 4.209143 5.320830 3.533032 0.000000 3.378660 3.610698 4.663826 3.460159 2.502610 6.442079 1.045802 2.895658 3.579159 4.882879 0.000000 3.759490 4.187800 5.019662 3.494527 2.967528 6.450765 1.629561 3.397567 3.710092 4.627474 0.970119 0.000000 4.126365 5.485266 3.517631 4.062011 4.125819 0.969786 5.172026 7.257767 2.888853 2.904044 6.056033 5.940289 0.000000 3.735428 5.106525 3.345707 3.848237 3.388289 1.649083 4.386844 6.762173 1.910213 3.128518 5.268863 5.202267 1.072981 0.000000 3.443512 3.298431 4.814033 3.477491 2.959875 6.979166 1.689789 1.944300 4.349014 5.137044 1.051856 1.634470 6.668694 5.973569 0.000000 3.807261 5.149794 3.359481 3.424221 4.040174 1.621658 4.963925 6.770339 3.126294 1.951632 5.787944 5.588179 1.044447 1.713956 6.301368 0.000000 3.647471 4.919732 3.611885 3.984363 2.768842 2.905831 3.582748 6.320454 0.982729 3.844920 4.414795 4.432762 2.455589 1.382739 5.248504 2.942521 0.000000 4.190547 5.455183 4.368667 4.296845 3.207594 3.566600 3.657412 6.522839 1.550729 4.049675 4.315483 4.158109 2.905326 1.921252 5.236945 3.259633 0.965376 0.000000 3.947002 3.326286 5.296729 3.927362 3.926746 7.833723 2.950049 0.965533 5.518968 5.738863 2.489216 2.942491 7.618586 7.038287 1.438060 7.151316 6.459650 6.536949 0.000000 4.530269 3.746398 5.827148 4.727877 4.406338 8.476891 3.446567 1.529126 6.040169 6.594316 2.952248 3.556763 8.308458 7.671280 1.974457 7.915430 6.992069 7.100481 0.965271 0.000000 3.797304 4.997194 3.655012 2.920205 4.321942 2.950122 4.988685 6.285311 3.890291 0.969468 5.670833 5.352161 2.501800 2.994548 6.012717 1.457799 3.965060 4.123068 6.679694 7.536823 0.000000 4.184117 5.260024 3.843762 3.338976 4.948386 3.164306 5.707115 6.681609 4.646605 1.534275 6.413359 6.147148 2.959891 3.645993 6.654082 1.982446 4.733081 4.991107 7.174394 8.029657 0.965072 0.000000 2.044974 2.574107 2.639667 3.172200 0.967169 4.612475 1.951580 3.985436 2.137308 4.466996 2.906460 3.559765 4.606757 3.809609 3.337630 4.693145 3.039230 3.586078 4.247957 4.533842 5.143965 5.725385 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:.3699,-.7369,-.6492;1.5374,-1.3545,-1.1057;-.7181,-1.1951,-1.3857;.1893,-1.0413,.7118;.485,.7378,-.7463;-3.6702,-.1948,-.7932;1.5251,1.3191,.094;3.5863,-.8874,.3296;-1.04,1.6569,-.5791;-1.5891,-1.113,1.5443;2.3128,1.6904,.6732;1.9776,1.8351,1.572;-3.5559,.3585,-.0049;-2.8441,1.1239,-.2472;3.0476,.9393,.7211;-3.1412,-.2462,.7389;-1.9133,2.1053,-.5345;-1.8573,2.7047,.2202;4.0092,-.1295,.7528;4.7465,.0961,.1721;-2.5254,-1.0497,1.7878;-2.8636,-1.9505,1.7128;.6973,1.0176,-1.6474; 1.1887198 0.4896646 0.4500066 -24.64929 -24.64225 -24.64201 -19.19249 -19.18541 -19.16273 -19.15618 -19.15383 -19.14063 -6.85613 -1.20506 -1.16085 -1.15655 -1.09573 -1.09011 -1.05071 -1.04757 -1.03934 -1.02095 -0.58992 -0.58650 -0.58381 -0.58111 -0.58037 -0.56188 -0.55795 -0.55738 -0.53321 -0.50657 -0.50335 -0.45829 -0.44689 -0.43337 -0.42858 -0.41875 -0.41538 -0.41391 -0.40873 -0.39193 -0.39131 -0.37214 -0.36883 -0.35843 -0.35356 -0.35142 -0.33902 -0.01209 0.00940 0.02300 0.02567 0.05801 0.06635 0.07179 0.09507 0.09770 0.11345 0.12349 0.12624 0.13483 0.14071 0.14474 0.14913 0.15282 0.15897 0.16680 0.17433 0.17575 0.18487 0.18564 0.19506 0.20360 0.21522 0.21827 0.22071 0.23756 0.24704 0.24976 0.25436 0.25956 0.26537 0.27174 0.27603 0.28673 0.29338 0.29794 0.30820 0.31362 0.31762 0.32363 0.33437 0.33849 0.34985 0.35856 0.37018 0.37389 0.38412 0.41709 0.42672 0.43841 0.45225 0.48261 0.48775 0.49077 0.49366 0.50799 0.51358 0.52209 0.52912 0.53445 0.54891 0.55228 0.57672 0.58864 0.60771 0.61586 0.63831 0.65275 0.66577 0.69541 0.75757 0.88528 0.90560 0.90950 0.93626 0.93962 0.94880 0.97143 0.98014 0.98580 0.99671 1.01424 1.01828 1.02687 1.03135 1.07353 1.08516 1.08858 1.11579 1.13260 1.15801 1.16181 1.17998 1.21719 1.23289 1.26175 1.27114 1.27754 1.29510 1.31165 1.33524 1.34172 1.34738 1.37075 1.38053 1.38828 1.39633 1.39914 1.41646 1.43148 1.43749 1.44569 1.45207 1.48245 1.49446 1.52070 1.52761 1.55768 1.57072 1.59093 1.61730 1.62753 1.64394 1.65204 1.66695 1.67751 1.69502 1.72308 1.77514 1.80259 1.80380 1.84657 1.87040 1.92591 1.93160 1.95777 1.98020 1.98840 1.99396 1.99736 2.02709 2.05759 2.12519 2.14160 2.16924 2.19316 2.24982 2.27501 2.30658 2.33854 2.34518 2.38636 2.46196 2.49788 2.56460 2.57263 2.58607 2.59772 2.62966 2.64750 2.69883 2.73004 2.75018 2.79485 2.81082 2.81764 2.83549 3.10102 3.11222 3.12744 3.13423 3.17210 3.17943 3.18686 3.21228 3.22685 3.26105 3.26248 3.27590 3.28018 3.29130 3.29712 3.30998 3.46388 3.48661 3.50015 3.62711 3.67144 3.70721 3.77810 3.80066 3.80438 3.80908 3.82854 3.83427 3.83498 3.84136 3.86356 3.86958 3.88019 3.88963 3.90461 3.92440 3.93649 3.97421 3.98488 4.10727 4.25360 4.26751 4.38866 4.65177 4.65811 4.93961 4.94390 4.96805 5.04610 5.13098 5.19090 5.27839 5.31918 5.35001 5.38795 5.52219 5.58237 5.60398 5.65358 5.67452 5.68636 5.80932 5.85424 6.30534 6.32505 6.35096 6.38269 6.41428 6.44844 6.49057 6.59297 6.62717 14.56934 49.83996 49.84936 49.88094 49.89146 49.90870 49.96179 66.83171 66.83662 66.85638 1-A. 0.6894 5.8115 2.5562 6.3861 -8.8735 -48.2113 -58.4683 12.3988 -0.3036 -0.6153 29.6442 -9.6936 -19.9505 12.3988 -0.3036 -0.6153 71.2834 10.8653 -3.2507 -21.3121 -19.6810 -16.5633 3.5343 14.8427 32.8769 7.9758 -1099.6514 -502.2069 -391.9225 137.8312 -24.0930 16.3049 13.5585 22.4322 3.4395 -335.7064 -391.3855 -138.3233 6.5806 -35.1657 46.3276 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:.0478,-.9277,-.3815;.8696,-2.0769,-.5715;-1.2173,-1.1782,-.9323;-.0703,-.6898,1.0148;.6657,.2671,-.9678;-3.5903,.9379,-.6943;1.9689,.6269,-.3295;2.5849,-2.0421,.1742;-.3927,1.6865,-.8972;-1.6507,-.2113,1.7385;2.9057,.7392,.1049;2.8139,1.2538,.923;-3.1966,1.5181,-.023;-2.2895,1.9064,-.4085;3.2076,-.2316,.3456;-2.9632,.9363,.8046;-1.0498,2.4206,-.9058;-.7026,3.0998,-.3119;3.3962,-1.6781,.5737;4.1305,-2.0406,.0596;-2.5103,.1672,2.002;-3.0869,-.5903,2.1707;.8172,.163,-1.9177; 0.000000 1.425536 0.000000 1.402382 2.300661 0.000000 1.421357 2.307342 2.312007 0.000000 1.467310 2.386015 2.374032 2.321185 0.000000 4.100536 5.384709 3.188361 4.238071 4.317276 0.000000 2.471842 2.928809 3.711293 2.774716 1.495007 5.579844 0.000000 2.826243 1.870751 4.053113 3.096040 3.212429 6.911477 2.785116 0.000000 2.700705 3.982801 2.981179 3.066991 1.771985 3.290316 2.649935 4.890452 0.000000 2.809422 3.894709 2.873348 1.802902 3.594252 3.316875 4.252113 4.872322 3.482961 0.000000 3.344059 3.540380 4.663862 3.424381 2.528035 6.548009 1.038721 2.800648 3.575056 4.932794 0.000000 3.756607 4.136187 5.060405 3.479187 3.027087 6.612859 1.635789 3.387670 3.712537 4.769083 0.970776 0.000000 4.078792 5.455160 3.466162 3.965541 4.168351 0.970757 5.250731 6.792620 2.941816 2.912627 6.153093 6.090222 0.000000 3.673642 5.086557 3.307343 3.700093 3.425403 1.646780 4.447123 6.299987 1.971020 3.082547 5.349340 5.314438 1.059347 0.000000 3.316275 3.116560 4.702050 3.376754 2.904275 6.975771 1.651447 1.922268 4.264516 5.054085 1.044808 1.641596 6.649146 5.946235 0.000000 3.734650 5.065915 3.245929 3.325260 4.093683 1.624844 5.070226 6.328506 3.172728 1.977839 5.913706 5.787030 1.038180 1.693058 6.297112 0.000000 3.562411 4.901404 3.602799 3.784561 2.754007 2.949144 3.558362 5.856063 0.985291 3.778942 4.415249 4.431055 2.490510 1.431291 5.169712 2.964745 0.000000 4.097400 5.416447 4.353263 4.064624 3.213536 3.627485 3.640406 6.122387 1.560813 4.008268 4.331978 4.159199 2.967313 1.987850 5.178880 3.322234 0.966694 0.000000 3.561934 2.802603 4.878804 3.631504 3.689908 7.567242 2.857645 0.974852 5.276360 5.383255 2.510763 3.009514 7.350957 6.792660 1.476472 6.879708 6.225388 6.357146 0.000000 4.254548 3.321596 5.506943 4.514784 4.287820 8.309671 3.455382 1.549768 5.938518 6.291806 3.038081 3.651325 8.145970 7.550736 2.050868 7.728971 6.904338 7.065485 0.966882 0.000000 3.663869 4.804428 3.477354 2.768147 4.349338 3.005137 5.070530 5.846626 3.898458 0.975477 5.767050 5.540060 2.529155 2.980622 5.966343 1.493497 3.958106 4.149967 6.350722 7.262693 0.000000 4.056440 5.038268 3.670149 3.232089 4.966686 3.285936 5.770111 6.185804 4.674918 1.547046 6.476634 6.306969 3.044613 3.677179 6.563648 2.052361 4.762429 5.046307 6.764992 7.658408 0.966820 0.000000 2.035035 2.613868 2.628496 3.180329 0.967578 4.639321 2.015977 3.516166 2.196878 4.427031 2.963974 3.639588 4.640760 3.868928 3.315513 4.722317 3.099427 3.676049 4.030924 4.443387 5.141639 5.703084 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:.3895,-.6011,-.6107;1.5905,-1.2678,-.9918;-.6667,-1.0836,-1.3971;.1398,-.881,.7602;.5317,.8544,-.7307;-3.6697,-.1183,-.9329;1.5786,1.4184,.1754;3.1376,-.8818,-.0135;-.986,1.7154,-.4219;-1.5294,-1.2399,1.3392;2.3873,1.7027,.762;2.0786,1.8615,1.6686;-3.5487,.3139,-.0721;-2.8418,1.0944,-.1874;3.0244,.8745,.7596;-3.1431,-.3837,.5811;-1.8707,2.1373,-.3217;-1.8274,2.6654,.4868;3.7365,-.408,.5925;4.5714,-.3077,.1153;-2.4772,-1.2892,1.5646;-2.7311,-2.2108,1.4203;.7456,1.1204,-1.636; 1.2448509 0.5193393 0.4652953 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.46D-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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 2.71237376e-01 2.28640072e+00 1.00568524e+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 0.004674231 0.007142023 -0.001662419 0.006733387 -0.007778398 -0.002079556 -0.009809988 -0.000366344 -0.004199296 -0.002222450 0.002494073 0.009633606 -0.000334518 0.001709708 -0.001330824 -0.000882964 0.000216280 -0.000435968 -0.000943959 -0.000911968 -0.000086894 -0.003723471 -0.002036629 -0.000321635 0.001815351 -0.002849910 0.000159492 0.004119594 -0.002361827 -0.001558241 0.000768313 0.000504320 0.001770102 0.000373406 0.001007698 0.000160598 -0.000884011 -0.000924737 -0.000700517 -0.001116675 -0.000087020 0.001401058 -0.001213432 0.002408838 -0.000453646 -0.001046851 0.001363241 -0.001669971 0.000726200 0.000989377 -0.001343762 0.000744101 0.002187699 0.000648811 0.001293445 -0.000566253 0.000964221 0.002768686 -0.000481234 -0.001122337 0.000583816 0.000565241 0.001546064 -0.002005983 -0.001407476 0.001321613 -0.000416231 -0.000816702 -0.000640498 0.009809988 0.002752545 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.019816715516 -784.019817379835 -0.000000664319 -784.019817379753 0.000000000081 -784.019817387965 -0.000000008212 -784.019817388053 -0.000000000088 -784.019817388070 -0.000000000017 -784.019817388 6 7.814048688936e+02 -3.223100063956e+03 9.685398756854e+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) PT24073.400S Wed Jun 28 21:52:33 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.949741 -0.438343 -0.410336 -0.450568 -0.836264 0.349470 0.566538 0.343458 0.452987 0.351421 -0.631615 0.364274 -0.632384 0.571510 0.554875 0.545453 -0.729385 0.341790 -0.616437 0.342723 -0.646991 0.337890 0.320193 1.00000 -24.65557 -24.65181 -24.64610 -19.19965 -19.19302 -19.15421 -19.15092 -19.14990 -19.14487 -6.86613 -1.20700 -1.16517 -1.16030 -1.10110 -1.09465 -1.04235 -1.04030 -1.03557 -1.02438 -0.59915 -0.59034 -0.58918 -0.58393 -0.58242 -0.56143 -0.55645 -0.55416 -0.53372 -0.50909 -0.50474 -0.45988 -0.44424 -0.43454 -0.42869 -0.42407 -0.41638 -0.41392 -0.40765 -0.39654 -0.39460 -0.37842 -0.37442 -0.35328 -0.35116 -0.34883 -0.34331 -0.01144 0.01141 0.02323 0.02589 0.06041 0.06695 0.07432 0.09625 0.10018 0.11480 0.12365 0.13284 0.13654 0.14318 0.14493 0.15183 0.15816 0.16295 0.16904 0.17670 0.18039 0.18465 0.18700 0.19269 0.20478 0.21276 0.21698 0.23103 0.23939 0.24401 0.24733 0.25532 0.25649 0.26531 0.27027 0.27645 0.28046 0.28701 0.29486 0.30645 0.30715 0.31754 0.32714 0.33234 0.34051 0.35251 0.35987 0.36833 0.37545 0.37720 0.41059 0.44066 0.45354 0.46124 0.47838 0.48698 0.48887 0.49569 0.50510 0.51335 0.52333 0.53392 0.53965 0.54876 0.55797 0.57461 0.59591 0.60881 0.62104 0.64109 0.64977 0.65545 0.70508 0.75633 0.89041 0.90244 0.92338 0.93180 0.94088 0.95197 0.96829 0.98131 0.99228 1.00105 1.01689 1.02356 1.03057 1.05531 1.06822 1.07677 1.09391 1.12575 1.13747 1.16557 1.17157 1.17932 1.21237 1.23297 1.25114 1.26764 1.28933 1.30093 1.31346 1.33632 1.34134 1.35125 1.36434 1.37233 1.38317 1.39619 1.39990 1.41344 1.42639 1.43722 1.45404 1.45946 1.47250 1.48749 1.51870 1.53053 1.56309 1.57409 1.58610 1.61321 1.62100 1.62713 1.65179 1.66099 1.69095 1.71636 1.72884 1.77154 1.79217 1.80277 1.84840 1.86584 1.91817 1.93065 1.94399 1.97484 1.99777 2.00481 2.01200 2.04952 2.09087 2.13048 2.18197 2.19297 2.22132 2.22578 2.27708 2.30383 2.34081 2.37048 2.40696 2.46953 2.49714 2.55826 2.56525 2.58372 2.62348 2.63050 2.69339 2.70665 2.71882 2.75359 2.78492 2.79913 2.80431 2.82553 3.09590 3.10862 3.12165 3.12731 3.14183 3.16202 3.18517 3.20357 3.21631 3.25647 3.26295 3.27052 3.27661 3.28984 3.30580 3.32455 3.46603 3.49948 3.50660 3.65284 3.68454 3.70847 3.77605 3.79386 3.79920 3.81339 3.81816 3.82481 3.83163 3.84056 3.85928 3.86543 3.87880 3.88333 3.90348 3.91802 3.92118 3.96181 3.96858 4.08941 4.22120 4.23903 4.36704 4.64094 4.65490 4.94407 4.94967 4.96731 5.05274 5.11313 5.17705 5.28495 5.32090 5.34006 5.37714 5.52307 5.61027 5.62608 5.65060 5.65700 5.66313 5.73790 5.79956 6.29987 6.32769 6.36797 6.38374 6.42490 6.45587 6.53117 6.60667 6.66740 14.54098 49.83589 49.84344 49.88025 49.89559 49.90599 49.96438 66.82149 66.83439 66.85655 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 0.912014 -0.441016 -0.390771 -0.435307 -0.785573 0.352898 0.537161 0.344644 0.436439 0.345309 -0.568172 0.366445 -0.596977 0.560990 0.522460 0.537040 -0.729647 0.338822 -0.649504 0.345659 -0.667706 0.338346 0.326446 1.00000 7.74844362e-02 2.30276964e+00 6.52424190e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1969 5.8531 1.6583 6.0866 -12.8441 -47.5581 -56.7847 13.1098 2.3352 2.8895 26.2182 -8.4958 -17.7224 13.1098 2.3352 2.8895 51.8733 3.2075 -3.3004 -22.6236 -14.9164 -21.9915 8.0190 22.1748 31.4177 8.3406 -1096.2770 -505.5732 -335.1367 102.3474 34.0134 43.6369 22.7723 37.3963 16.4052 -340.3117 -347.0021 -128.1203 35.6813 -35.0393 36.4356 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0198174 4.211E-9 1.849E-5 22.5980141,-8.9745797,-13.6234344,-1.7807139,-2.7708251,0.3322659 C01 [X(B1F3H13O6)] 0.970233 2.1857199 -0.1252416 0.000083456 -0.000017629 -0.000016921 -0.000012310 0.000030004 -0.000003450 -0.000017493 -0.000005450 -0.000018048 -0.000013042 0.000004146 0.000008201 -0.000052579 0.000007978 0.000004974 -0.000003458 -0.000008317 -0.000005312 0.000030801 0.000019498 0.000018656 0.000020920 0.000003024 0.000010025 0.000018744 -0.000013593 0.000005875 -0.000005110 -0.000008272 -0.000009753 -0.000029417 -0.000010683 0.000006236 0.000001335 0.000004546 0.000011003 0.000008161 -0.000005124 -0.000014309 -0.000006048 -0.000011508 -0.000006634 0.000012981 0.000031445 0.000015282 0.000004827 -0.000029629 0.000014333 -0.000024049 0.000019159 0.000018226 -0.000000944 -0.000000631 0.000000130 -0.000017283 0.000000792 -0.000012475 0.000007225 0.000018953 0.000006699 -0.000018708 -0.000014191 -0.000026077 0.000002327 -0.000018182 -0.000008131 0.000009666 0.000003662 0.000001471 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:.0478,-.9277,-.3815;.8696,-2.0769,-.5715;-1.2173,-1.1782,-.9323;-.0703,-.6898,1.0148;.6657,.2671,-.9678;-3.5903,.9379,-.6943;1.9689,.6269,-.3295;2.5849,-2.0421,.1742;-.3927,1.6865,-.8972;-1.6507,-.2113,1.7385;2.9057,.7392,.1049;2.8139,1.2538,.923;-3.1966,1.5181,-.023;-2.2895,1.9064,-.4085;3.2076,-.2316,.3456;-2.9632,.9363,.8046;-1.0498,2.4206,-.9058;-.7026,3.0998,-.3119;3.3962,-1.6781,.5737;4.1305,-2.0406,.0596;-2.5103,.1672,2.002;-3.0869,-.5903,2.1707;.8172,.163,-1.9177; Gaussian 16 GINC-DEPAZ12 LAMSABHI Optimization basicity/ CONF52 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:.0478,-.9277,-.3815;.8696,-2.0769,-.5715;-1.2173,-1.1782,-.9323;-.0703,-.6898,1.0148;.6657,.2671,-.9678;-3.5903,.9379,-.6943;1.9689,.6269,-.3295;2.5849,-2.0421,.1742;-.3927,1.6865,-.8972;-1.6507,-.2113,1.7385;2.9057,.7392,.1049;2.8139,1.2538,.923;-3.1966,1.5181,-.023;-2.2895,1.9064,-.4085;3.2076,-.2316,.3456;-2.9632,.9363,.8046;-1.0498,2.4206,-.9058;-.7026,3.0998,-.3119;3.3962,-1.6781,.5737;4.1305,-2.0406,.0596;-2.5103,.1672,2.002;-3.0869,-.5903,2.1707;.8172,.163,-1.9177; Optimization basicity/ CONF52 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/CONF52/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 5 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 7 9 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4255 1.4024 1.4214 1.4673 1.495 1.772 0.9676 0.9708 1.0387 0.9749 0.9853 0.9755 0.9708 1.0448 1.0593 1.0382 1.4313 1.4765 1.4935 0.9667 0.9669 0.9668 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A26 A27 2 2 2 3 3 4 1 1 1 7 7 9 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 9 23 9 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.8864 108.2851 111.128 109.9229 111.6203 106.93 113.1094 112.6299 111.7495 108.1129 107.9772 102.6361 108.9362 104.8617 109.0112 108.344 107.9123 107.6361 107.8709 106.1805 110.4856 101.315 105.9043 112.4699 104.5044 105.594 111.2549 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 5 5 13 11 13 5 5 13 11 13 7 9 14 15 16 7 9 14 15 16 11 17 17 19 21 11 17 17 19 21 8 10 1 1 1 8 10 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.3818 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.9017 179.2879 169.613 177.6976 178.2666 185.8138 180.9664 177.7447 175.2118 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 D28 D29 D30 D31 D32 D33 2 2 2 3 3 3 4 4 4 1 1 9 9 23 23 1 1 7 7 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 17 17 17 17 17 17 19 19 19 19 17 17 17 17 21 21 21 21 7 9 23 7 9 23 7 9 23 12 15 12 15 12 15 14 18 14 18 14 18 8 20 8 20 9 18 9 18 10 22 10 22 -62.7358 174.3009 59.3728 175.4991 52.5359 -62.3922 55.2479 -67.7153 177.3566 -84.875 30.6267 41.2782 156.7799 152.8374 -91.6608 -5.2299 113.8344 -131.645 -12.5808 113.9981 -126.9377 2.6276 113.5556 117.1033 -131.9688 -72.8878 171.7443 43.4065 -71.9614 81.1537 -32.6075 -35.1669 -148.9281 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00050 0.00127 0.00148 0.00312 0.00424 0.00541 0.00729 0.00823 0.00985 0.01031 0.01133 0.01358 0.01522 0.01869 0.01986 0.02178 0.02330 0.02371 0.02713 0.02865 0.03197 0.03255 0.03736 0.03923 0.04111 0.04343 0.04558 0.04834 0.05208 0.05588 0.05849 0.06405 0.07095 0.07659 0.07938 0.08261 0.08726 0.08956 0.10067 0.11964 0.13575 0.15829 0.18688 0.19303 0.25658 0.26962 0.30423 0.32420 0.32756 0.34376 0.35013 0.38557 0.45758 0.47418 0.48117 0.50730 0.50901 0.51859 0.52151 0.52199 0.52222 0.78577 1.81802 Angle between quadratic step and forces= 67.16 degrees. 1 2 0.00085450 0.00000059 0.00000032 0.00000010 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 A36 A37 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 D28 D29 D30 D31 D32 D33 2.69387 2.65012 2.68597 2.77281 2.82515 3.34857 1.82846 1.83446 1.96290 1.84220 1.86193 1.84339 1.83450 1.97440 2.00188 1.96188 2.70475 2.79013 2.82230 1.82679 1.82714 1.82703 1.90043 1.88993 1.93955 1.91852 1.94814 1.86628 1.97413 1.96576 1.95040 1.88693 1.88456 1.79134 1.90130 1.83018 1.90260 1.89096 1.88342 1.87860 1.88270 1.85320 1.92834 1.76828 1.84838 1.96297 1.82395 1.84296 1.94176 3.00863 3.12242 3.12916 2.96031 3.10141 3.11134 3.24306 3.15846 3.10223 3.05802 -1.09495 3.04213 1.03625 3.06304 0.91692 -1.08895 0.96426 -1.18186 3.09546 -1.48135 0.53454 0.72044 2.73633 2.66752 -1.59978 -0.09128 1.98678 -2.29764 -0.21958 1.98964 -2.21548 0.04586 1.98192 2.04384 -2.30329 -1.27213 2.99750 0.75759 -1.25596 1.41640 -0.56911 -0.61378 -2.59929 -0.00003 0.00003 0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00005 0.00001 0.00003 0.00002 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00004 -0.00003 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 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 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00020 0.00020 0.00014 -0.00017 0.00162 -0.00139 0.00000 -0.00001 -0.00046 -0.00004 0.00011 0.00003 -0.00000 0.00008 -0.00012 0.00031 0.00017 -0.00031 -0.00120 -0.00002 -0.00000 -0.00000 -0.00004 0.00007 0.00015 -0.00017 0.00000 -0.00002 -0.00030 0.00107 -0.00007 -0.00099 -0.00031 0.00062 0.00014 0.00023 0.00008 0.00011 0.00004 0.00028 -0.00024 0.00005 0.00061 0.00039 0.00006 -0.00014 -0.00006 0.00003 0.00046 -0.00030 -0.00031 0.00006 0.00001 0.00020 -0.00024 0.00021 -0.00009 -0.00008 0.00010 0.00004 0.00076 -0.00064 -0.00002 0.00070 -0.00070 0.00020 0.00092 -0.00048 -0.00057 -0.00030 -0.00008 0.00019 -0.00000 0.00027 -0.00051 0.00004 -0.00016 0.00040 0.00021 0.00077 0.00022 0.00043 0.00056 0.00077 -0.00073 -0.00101 -0.00047 -0.00075 0.00133 0.00112 0.00097 0.00075 -0.00020 0.00020 0.00014 -0.00017 0.00162 -0.00139 0.00000 -0.00001 -0.00046 -0.00004 0.00011 0.00003 -0.00000 0.00008 -0.00012 0.00031 0.00017 -0.00031 -0.00120 -0.00002 -0.00000 -0.00000 -0.00004 0.00007 0.00015 -0.00017 0.00000 -0.00002 -0.00030 0.00107 -0.00007 -0.00099 -0.00031 0.00062 0.00014 0.00023 0.00008 0.00011 0.00004 0.00028 -0.00024 0.00005 0.00061 0.00039 0.00006 -0.00014 -0.00006 0.00003 0.00046 -0.00030 -0.00031 0.00006 0.00001 0.00020 -0.00024 0.00021 -0.00009 -0.00008 0.00010 0.00004 0.00076 -0.00064 -0.00002 0.00070 -0.00070 0.00020 0.00092 -0.00048 -0.00057 -0.00030 -0.00008 0.00019 -0.00000 0.00027 -0.00051 0.00004 -0.00016 0.00040 0.00021 0.00077 0.00022 0.00043 0.00056 0.00077 -0.00073 -0.00101 -0.00047 -0.00075 0.00133 0.00112 0.00097 0.00075 2.69367 2.65031 2.68612 2.77264 2.82677 3.34718 1.82846 1.83445 1.96244 1.84216 1.86204 1.84341 1.83450 1.97448 2.00176 1.96219 2.70491 2.78982 2.82110 1.82677 1.82714 1.82702 1.90039 1.89000 1.93970 1.91835 1.94814 1.86626 1.97383 1.96683 1.95032 1.88593 1.88425 1.79195 1.90143 1.83041 1.90269 1.89107 1.88346 1.87888 1.88247 1.85325 1.92894 1.76867 1.84843 1.96283 1.82389 1.84299 1.94223 3.00833 3.12212 3.12923 2.96032 3.10160 3.11110 3.24327 3.15837 3.10215 3.05813 -1.09491 3.04289 1.03561 3.06302 0.91763 -1.08965 0.96446 -1.18094 3.09497 -1.48192 0.53423 0.72036 2.73651 2.66752 -1.59952 -0.09179 1.98683 -2.29780 -0.21918 1.98985 -2.21471 0.04608 1.98235 2.04440 -2.30252 -1.27286 2.99650 0.75712 -1.25671 1.41773 -0.56799 -0.61281 -2.59853 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000011 0.002586 0.000854 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.007813e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 689.1464529613 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) -0.0224914493 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.425536 0.000000 1.402382 2.300661 0.000000 1.421357 2.307342 2.312007 0.000000 1.467310 2.386015 2.374032 2.321185 0.000000 4.100536 5.384709 3.188361 4.238071 4.317276 0.000000 2.471842 2.928809 3.711293 2.774716 1.495007 5.579844 0.000000 2.826243 1.870751 4.053113 3.096040 3.212429 6.911477 2.785116 0.000000 2.700705 3.982801 2.981179 3.066991 1.771985 3.290316 2.649935 4.890452 0.000000 2.809422 3.894709 2.873348 1.802902 3.594252 3.316875 4.252113 4.872322 3.482961 0.000000 3.344059 3.540380 4.663862 3.424381 2.528035 6.548009 1.038721 2.800648 3.575056 4.932794 0.000000 3.756607 4.136187 5.060405 3.479187 3.027087 6.612859 1.635789 3.387670 3.712537 4.769083 0.970776 0.000000 4.078792 5.455160 3.466162 3.965541 4.168351 0.970757 5.250731 6.792620 2.941816 2.912627 6.153093 6.090222 0.000000 3.673642 5.086557 3.307343 3.700093 3.425403 1.646780 4.447123 6.299987 1.971020 3.082547 5.349340 5.314438 1.059347 0.000000 3.316275 3.116560 4.702050 3.376754 2.904275 6.975771 1.651447 1.922268 4.264516 5.054085 1.044808 1.641596 6.649146 5.946235 0.000000 3.734650 5.065915 3.245929 3.325260 4.093683 1.624844 5.070226 6.328506 3.172728 1.977839 5.913706 5.787030 1.038180 1.693058 6.297112 0.000000 3.562411 4.901404 3.602799 3.784561 2.754007 2.949144 3.558362 5.856063 0.985291 3.778942 4.415249 4.431055 2.490510 1.431291 5.169712 2.964745 0.000000 4.097400 5.416447 4.353263 4.064624 3.213536 3.627485 3.640406 6.122387 1.560813 4.008268 4.331978 4.159199 2.967313 1.987850 5.178880 3.322234 0.966694 0.000000 3.561934 2.802603 4.878804 3.631504 3.689908 7.567242 2.857645 0.974852 5.276360 5.383255 2.510763 3.009514 7.350957 6.792660 1.476472 6.879708 6.225388 6.357146 0.000000 4.254548 3.321596 5.506943 4.514784 4.287820 8.309671 3.455382 1.549768 5.938518 6.291806 3.038081 3.651325 8.145970 7.550736 2.050868 7.728971 6.904338 7.065485 0.966882 0.000000 3.663869 4.804428 3.477354 2.768147 4.349338 3.005137 5.070530 5.846626 3.898458 0.975477 5.767050 5.540060 2.529155 2.980622 5.966343 1.493497 3.958106 4.149967 6.350722 7.262693 0.000000 4.056440 5.038268 3.670149 3.232089 4.966686 3.285936 5.770111 6.185804 4.674918 1.547046 6.476634 6.306969 3.044613 3.677179 6.563648 2.052361 4.762429 5.046307 6.764992 7.658408 0.966820 0.000000 2.035035 2.613868 2.628496 3.180329 0.967578 4.639321 2.015977 3.516166 2.196878 4.427031 2.963974 3.639588 4.640760 3.868928 3.315513 4.722317 3.099427 3.676049 4.030924 4.443387 5.141639 5.703084 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:.3895,-.6011,-.6107;1.5905,-1.2678,-.9918;-.6667,-1.0836,-1.3971;.1398,-.881,.7602;.5317,.8544,-.7307;-3.6697,-.1183,-.9329;1.5786,1.4184,.1754;3.1376,-.8818,-.0135;-.986,1.7154,-.4219;-1.5294,-1.2399,1.3392;2.3873,1.7027,.762;2.0786,1.8615,1.6686;-3.5487,.3139,-.0721;-2.8418,1.0944,-.1874;3.0244,.8745,.7596;-3.1431,-.3837,.5811;-1.8707,2.1373,-.3217;-1.8274,2.6654,.4868;3.7365,-.408,.5925;4.5714,-.3077,.1153;-2.4772,-1.2892,1.5646;-2.7311,-2.2108,1.4203;.7456,1.1204,-1.636; 1.2448509 0.5193393 0.4652953 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.46D-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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.019817388077 -784.019817388 1 7.814048753108e+02 -3.223100074229e+03 9.685398795408e+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= 2.92D+01 1.04D+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= 1.70D+00 1.48D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.93D-02 2.04D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.48D-05 6.38D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 9.33D-08 2.33D-05. 45 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.26D-10 1.13D-06. 5 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 1.04D-13 3.17D-08. 1 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 1.19D-16 1.46D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 396 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.558 0.077 79.534 1.981 0.238 75.690 78.091 0.374 74.914 1.556 1.235 73.605 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7085.600S Wed Jun 28 22:07:35 2023 -24.65557 -24.65181 -24.64610 -19.19965 -19.19302 -19.15421 -19.15092 -19.14990 -19.14487 -6.86613 -1.20700 -1.16517 -1.16030 -1.10110 -1.09465 -1.04235 -1.04030 -1.03557 -1.02438 -0.59915 -0.59034 -0.58918 -0.58393 -0.58242 -0.56143 -0.55645 -0.55416 -0.53372 -0.50909 -0.50474 -0.45988 -0.44424 -0.43454 -0.42869 -0.42407 -0.41638 -0.41392 -0.40765 -0.39654 -0.39460 -0.37842 -0.37442 -0.35328 -0.35116 -0.34883 -0.34331 -0.01144 0.01141 0.02323 0.02589 0.06041 0.06695 0.07432 0.09625 0.10018 0.11480 0.12365 0.13284 0.13654 0.14318 0.14493 0.15183 0.15816 0.16295 0.16904 0.17670 0.18039 0.18465 0.18700 0.19269 0.20478 0.21276 0.21698 0.23103 0.23939 0.24401 0.24733 0.25532 0.25649 0.26531 0.27027 0.27645 0.28046 0.28701 0.29486 0.30645 0.30715 0.31754 0.32714 0.33234 0.34051 0.35251 0.35987 0.36833 0.37545 0.37720 0.41059 0.44066 0.45354 0.46124 0.47838 0.48698 0.48887 0.49569 0.50510 0.51335 0.52333 0.53392 0.53965 0.54876 0.55797 0.57461 0.59591 0.60881 0.62104 0.64109 0.64977 0.65545 0.70508 0.75633 0.89041 0.90244 0.92338 0.93180 0.94088 0.95197 0.96829 0.98131 0.99228 1.00105 1.01689 1.02356 1.03057 1.05531 1.06822 1.07677 1.09391 1.12575 1.13747 1.16557 1.17157 1.17932 1.21237 1.23297 1.25114 1.26764 1.28933 1.30093 1.31346 1.33632 1.34134 1.35125 1.36434 1.37233 1.38317 1.39619 1.39990 1.41344 1.42639 1.43722 1.45404 1.45946 1.47250 1.48749 1.51870 1.53053 1.56309 1.57409 1.58610 1.61321 1.62100 1.62713 1.65179 1.66099 1.69095 1.71636 1.72884 1.77154 1.79217 1.80277 1.84840 1.86584 1.91817 1.93065 1.94399 1.97484 1.99777 2.00481 2.01200 2.04952 2.09087 2.13048 2.18197 2.19297 2.22132 2.22578 2.27708 2.30383 2.34081 2.37048 2.40696 2.46953 2.49714 2.55826 2.56525 2.58372 2.62348 2.63050 2.69339 2.70665 2.71882 2.75359 2.78492 2.79913 2.80431 2.82553 3.09590 3.10862 3.12165 3.12731 3.14183 3.16202 3.18517 3.20357 3.21631 3.25647 3.26295 3.27052 3.27661 3.28984 3.30580 3.32455 3.46603 3.49948 3.50660 3.65284 3.68454 3.70847 3.77605 3.79386 3.79920 3.81339 3.81816 3.82481 3.83163 3.84056 3.85928 3.86543 3.87880 3.88333 3.90348 3.91802 3.92118 3.96181 3.96858 4.08941 4.22120 4.23903 4.36704 4.64094 4.65490 4.94407 4.94967 4.96731 5.05274 5.11313 5.17705 5.28495 5.32090 5.34006 5.37714 5.52307 5.61027 5.62608 5.65060 5.65700 5.66313 5.73790 5.79956 6.29987 6.32769 6.36797 6.38374 6.42490 6.45587 6.53117 6.60667 6.66740 14.54098 49.83589 49.84344 49.88025 49.89559 49.90599 49.96438 66.82149 66.83439 66.85655 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 0.912014 -0.441016 -0.390771 -0.435307 -0.785573 0.352898 0.537162 0.344644 0.436439 0.345309 -0.568172 0.366445 -0.596977 0.560990 0.522460 0.537040 -0.729648 0.338822 -0.649504 0.345659 -0.667706 0.338346 0.326446 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 0.912014 -0.441016 -0.390771 -0.435307 -0.459126 0.857894 0.853951 0.045613 0.040799 0.015949 1.00000 7.74844768e-02 2.30276963e+00 6.52424597e-01 8.25578975e+01 7.70061061e-02 7.95337522e+01 1.98118785e+00 2.38338812e-01 7.56899075e+01 -12.2740 -0.0011 -0.0008 0.0009 13.9606 25.6202 35.9732 42.2977 45.6719 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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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:.0478,-.9277,-.3815;.8696,-2.0769,-.5715;-1.2173,-1.1782,-.9323;-.0703,-.6898,1.0148;.6657,.2671,-.9678;-3.5903,.9379,-.6943;1.9689,.6269,-.3295;2.5849,-2.0421,.1742;-.3927,1.6865,-.8972;-1.6507,-.2113,1.7385;2.9057,.7392,.1049;2.8139,1.2538,.923;-3.1966,1.5181,-.023;-2.2895,1.9064,-.4085;3.2076,-.2316,.3456;-2.9632,.9363,.8046;-1.0498,2.4206,-.9058;-.7026,3.0998,-.3119;3.3962,-1.6781,.5737;4.1305,-2.0406,.0596;-2.5103,.1672,2.002;-3.0869,-.5903,2.1707;.8172,.163,-1.9177; 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:.0478,-.9277,-.3815;.8696,-2.0769,-.5715;-1.2173,-1.1782,-.9323;-.0703,-.6898,1.0148;.6657,.2671,-.9678;-3.5903,.9379,-.6943;1.9689,.6269,-.3295;2.5849,-2.0421,.1742;-.3927,1.6865,-.8972;-1.6507,-.2113,1.7385;2.9057,.7392,.1049;2.8139,1.2538,.923;-3.1966,1.5181,-.023;-2.2895,1.9064,-.4085;3.2076,-.2316,.3456;-2.9632,.9363,.8046;-1.0498,2.4206,-.9058;-.7026,3.0998,-.3119;3.3962,-1.6781,.5737;4.1305,-2.0406,.0596;-2.5103,.1672,2.002;-3.0869,-.5903,2.1707;.8172,.163,-1.9177; 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/ CONF52 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 46 689.1464529613 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) -0.0224914493 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.425536 0.000000 1.402382 2.300661 0.000000 1.421357 2.307342 2.312007 0.000000 1.467310 2.386015 2.374032 2.321185 0.000000 4.100536 5.384709 3.188361 4.238071 4.317276 0.000000 2.471842 2.928809 3.711293 2.774716 1.495007 5.579844 0.000000 2.826243 1.870751 4.053113 3.096040 3.212429 6.911477 2.785116 0.000000 2.700705 3.982801 2.981179 3.066991 1.771985 3.290316 2.649935 4.890452 0.000000 2.809422 3.894709 2.873348 1.802902 3.594252 3.316875 4.252113 4.872322 3.482961 0.000000 3.344059 3.540380 4.663862 3.424381 2.528035 6.548009 1.038721 2.800648 3.575056 4.932794 0.000000 3.756607 4.136187 5.060405 3.479187 3.027087 6.612859 1.635789 3.387670 3.712537 4.769083 0.970776 0.000000 4.078792 5.455160 3.466162 3.965541 4.168351 0.970757 5.250731 6.792620 2.941816 2.912627 6.153093 6.090222 0.000000 3.673642 5.086557 3.307343 3.700093 3.425403 1.646780 4.447123 6.299987 1.971020 3.082547 5.349340 5.314438 1.059347 0.000000 3.316275 3.116560 4.702050 3.376754 2.904275 6.975771 1.651447 1.922268 4.264516 5.054085 1.044808 1.641596 6.649146 5.946235 0.000000 3.734650 5.065915 3.245929 3.325260 4.093683 1.624844 5.070226 6.328506 3.172728 1.977839 5.913706 5.787030 1.038180 1.693058 6.297112 0.000000 3.562411 4.901404 3.602799 3.784561 2.754007 2.949144 3.558362 5.856063 0.985291 3.778942 4.415249 4.431055 2.490510 1.431291 5.169712 2.964745 0.000000 4.097400 5.416447 4.353263 4.064624 3.213536 3.627485 3.640406 6.122387 1.560813 4.008268 4.331978 4.159199 2.967313 1.987850 5.178880 3.322234 0.966694 0.000000 3.561934 2.802603 4.878804 3.631504 3.689908 7.567242 2.857645 0.974852 5.276360 5.383255 2.510763 3.009514 7.350957 6.792660 1.476472 6.879708 6.225388 6.357146 0.000000 4.254548 3.321596 5.506943 4.514784 4.287820 8.309671 3.455382 1.549768 5.938518 6.291806 3.038081 3.651325 8.145970 7.550736 2.050868 7.728971 6.904338 7.065485 0.966882 0.000000 3.663869 4.804428 3.477354 2.768147 4.349338 3.005137 5.070530 5.846626 3.898458 0.975477 5.767050 5.540060 2.529155 2.980622 5.966343 1.493497 3.958106 4.149967 6.350722 7.262693 0.000000 4.056440 5.038268 3.670149 3.232089 4.966686 3.285936 5.770111 6.185804 4.674918 1.547046 6.476634 6.306969 3.044613 3.677179 6.563648 2.052361 4.762429 5.046307 6.764992 7.658408 0.966820 0.000000 2.035035 2.613868 2.628496 3.180329 0.967578 4.639321 2.015977 3.516166 2.196878 4.427031 2.963974 3.639588 4.640760 3.868928 3.315513 4.722317 3.099427 3.676049 4.030924 4.443387 5.141639 5.703084 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:.3895,-.6011,-.6107;1.5905,-1.2678,-.9918;-.6667,-1.0836,-1.3971;.1398,-.881,.7602;.5317,.8544,-.7307;-3.6697,-.1183,-.9329;1.5786,1.4184,.1754;3.1376,-.8818,-.0135;-.986,1.7154,-.4219;-1.5294,-1.2399,1.3392;2.3873,1.7027,.762;2.0786,1.8615,1.6686;-3.5487,.3139,-.0721;-2.8418,1.0944,-.1874;3.0244,.8745,.7596;-3.1431,-.3837,.5811;-1.8707,2.1373,-.3217;-1.8274,2.6654,.4868;3.7365,-.408,.5925;4.5714,-.3077,.1153;-2.4772,-1.2892,1.5646;-2.7311,-2.2108,1.4203;.7456,1.1204,-1.636; 1.2448509 0.5193393 0.4652953 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.46D-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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.019817388081 -784.019817388 1 7.814048671289e+02 -3.223100073407e+03 9.685398869010e+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. PT121.200S Wed Jun 28 22:07:50 2023 -24.65557 -24.65181 -24.64610 -19.19965 -19.19302 -19.15421 -19.15092 -19.14990 -19.14487 -6.86613 -1.20700 -1.16517 -1.16030 -1.10110 -1.09465 -1.04235 -1.04030 -1.03557 -1.02438 -0.59915 -0.59034 -0.58918 -0.58393 -0.58242 -0.56143 -0.55645 -0.55416 -0.53372 -0.50909 -0.50474 -0.45988 -0.44424 -0.43454 -0.42869 -0.42407 -0.41638 -0.41392 -0.40765 -0.39654 -0.39460 -0.37842 -0.37442 -0.35328 -0.35116 -0.34883 -0.34331 -0.01144 0.01141 0.02323 0.02589 0.06041 0.06695 0.07432 0.09625 0.10018 0.11480 0.12365 0.13284 0.13654 0.14318 0.14493 0.15183 0.15816 0.16295 0.16904 0.17670 0.18039 0.18465 0.18700 0.19269 0.20478 0.21276 0.21698 0.23103 0.23939 0.24401 0.24733 0.25532 0.25649 0.26531 0.27027 0.27645 0.28046 0.28701 0.29486 0.30645 0.30715 0.31754 0.32714 0.33234 0.34051 0.35251 0.35987 0.36833 0.37545 0.37720 0.41059 0.44066 0.45354 0.46124 0.47838 0.48698 0.48887 0.49569 0.50510 0.51335 0.52333 0.53392 0.53965 0.54876 0.55797 0.57461 0.59591 0.60881 0.62104 0.64109 0.64977 0.65545 0.70508 0.75633 0.89041 0.90244 0.92338 0.93180 0.94088 0.95197 0.96829 0.98131 0.99228 1.00105 1.01689 1.02356 1.03057 1.05531 1.06822 1.07677 1.09391 1.12575 1.13747 1.16557 1.17157 1.17932 1.21237 1.23297 1.25114 1.26764 1.28933 1.30093 1.31346 1.33632 1.34134 1.35125 1.36434 1.37233 1.38317 1.39619 1.39990 1.41344 1.42639 1.43722 1.45404 1.45946 1.47250 1.48749 1.51870 1.53053 1.56309 1.57409 1.58610 1.61321 1.62100 1.62713 1.65179 1.66099 1.69095 1.71636 1.72884 1.77154 1.79217 1.80277 1.84840 1.86584 1.91817 1.93065 1.94399 1.97484 1.99777 2.00481 2.01200 2.04952 2.09087 2.13048 2.18197 2.19297 2.22132 2.22578 2.27708 2.30383 2.34081 2.37048 2.40696 2.46953 2.49714 2.55826 2.56525 2.58372 2.62348 2.63050 2.69339 2.70665 2.71882 2.75359 2.78492 2.79913 2.80431 2.82553 3.09590 3.10862 3.12165 3.12731 3.14183 3.16202 3.18517 3.20357 3.21631 3.25647 3.26295 3.27052 3.27661 3.28984 3.30580 3.32455 3.46603 3.49948 3.50660 3.65284 3.68454 3.70847 3.77605 3.79386 3.79920 3.81339 3.81816 3.82481 3.83163 3.84056 3.85928 3.86543 3.87880 3.88333 3.90348 3.91802 3.92118 3.96181 3.96858 4.08941 4.22120 4.23903 4.36704 4.64094 4.65490 4.94407 4.94967 4.96731 5.05274 5.11313 5.17705 5.28495 5.32090 5.34006 5.37714 5.52307 5.61027 5.62608 5.65060 5.65700 5.66313 5.73790 5.79956 6.29987 6.32769 6.36797 6.38374 6.42490 6.45587 6.53117 6.60667 6.66740 14.54098 49.83589 49.84344 49.88025 49.89559 49.90599 49.96438 66.82149 66.83439 66.85655 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 0.912014 -0.441016 -0.390771 -0.435307 -0.785573 0.352898 0.537161 0.344644 0.436439 0.345309 -0.568172 0.366445 -0.596977 0.560990 0.522460 0.537040 -0.729647 0.338822 -0.649504 0.345659 -0.667706 0.338346 0.326446 1.00000 0.1969 5.8531 1.6583 6.0866 -12.8441 -47.5581 -56.7847 13.1098 2.3352 2.8895 26.2182 -8.4958 -17.7224 13.1098 2.3352 2.8895 51.8733 3.2075 -3.3004 -22.6236 -14.9164 -21.9916 8.0190 22.1748 31.4177 8.3406 -1096.2770 -505.5732 -335.1367 102.3474 34.0134 43.6370 22.7723 37.3963 16.4052 -340.3117 -347.0021 -128.1203 35.6813 -35.0393 36.4356 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ12 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF52 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0198174 RMSD=1.849e-09 Dipole=0.970233,2.1857199,-0.1252418 Quadrupole=22.598014,-8.9745793,-13.6234347,-1.7807141,-2.7708251,0.3322655 PG=C01 [X(B1F3H13O6)] 0 0.0478233732 -0.9276887334 -0.3815492076 0 0.8695734744 -2.0769432847 -0.5715326776 0 -1.2173194031 -1.1781883299 -0.9323101368 0 -0.0702712711 -0.6898057901 1.0147745918 0 0.6657436875 0.2670939966 -0.9677803988 0 -3.59032255 0.9379092713 -0.6943270706 0 1.9688904983 0.6269156666 -0.3295150688 0 2.5849307345 -2.042107481 0.1741520366 0 -0.3927189428 1.686463963 -0.8972403829 0 -1.6506584527 -0.2112524954 1.7385290246 0 2.9056891436 0.7392497823 0.1049151916 0 2.8139316924 1.2538219679 0.9229629073 0 -3.1965722619 1.5180962723 -0.022975453 0 -2.2894682186 1.9063878876 -0.4084722135 0 3.2076370276 -0.2315925579 0.3455747333 0 -2.9631705543 0.9363294034 0.8046049303 0 -1.0497916106 2.4206161871 -0.9058295186 0 -0.7026460986 3.0997966266 -0.311943648 0 3.3962202786 -1.6780935983 0.5737012503 0 4.1304577778 -2.0406462533 0.0595894945 0 -2.5102668229 0.1671685195 2.0020194697 0 -3.0869317197 -0.5902833598 2.1707383268 0 0.8171744952 0.162982297 -1.9177469959 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:.0478,-.9277,-.3815;.8696,-2.0769,-.5715;-1.2173,-1.1782,-.9323;-.0703,-.6898,1.0148;.6657,.2671,-.9678;-3.5903,.9379,-.6943;1.9689,.6269,-.3295;2.5849,-2.0421,.1742;-.3927,1.6865,-.8972;-1.6507,-.2113,1.7385;2.9057,.7392,.1049;2.8139,1.2538,.923;-3.1966,1.5181,-.023;-2.2895,1.9064,-.4085;3.2076,-.2316,.3456;-2.9632,.9363,.8046;-1.0498,2.4206,-.9058;-.7026,3.0998,-.3119;3.3962,-1.6781,.5737;4.1305,-2.0406,.0596;-2.5103,.1672,2.002;-3.0869,-.5903,2.1707;.8172,.163,-1.9177; 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/ CONF52 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 46 689.1464529613 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) -0.0224914493 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.425536 0.000000 1.402382 2.300661 0.000000 1.421357 2.307342 2.312007 0.000000 1.467310 2.386015 2.374032 2.321185 0.000000 4.100536 5.384709 3.188361 4.238071 4.317276 0.000000 2.471842 2.928809 3.711293 2.774716 1.495007 5.579844 0.000000 2.826243 1.870751 4.053113 3.096040 3.212429 6.911477 2.785116 0.000000 2.700705 3.982801 2.981179 3.066991 1.771985 3.290316 2.649935 4.890452 0.000000 2.809422 3.894709 2.873348 1.802902 3.594252 3.316875 4.252113 4.872322 3.482961 0.000000 3.344059 3.540380 4.663862 3.424381 2.528035 6.548009 1.038721 2.800648 3.575056 4.932794 0.000000 3.756607 4.136187 5.060405 3.479187 3.027087 6.612859 1.635789 3.387670 3.712537 4.769083 0.970776 0.000000 4.078792 5.455160 3.466162 3.965541 4.168351 0.970757 5.250731 6.792620 2.941816 2.912627 6.153093 6.090222 0.000000 3.673642 5.086557 3.307343 3.700093 3.425403 1.646780 4.447123 6.299987 1.971020 3.082547 5.349340 5.314438 1.059347 0.000000 3.316275 3.116560 4.702050 3.376754 2.904275 6.975771 1.651447 1.922268 4.264516 5.054085 1.044808 1.641596 6.649146 5.946235 0.000000 3.734650 5.065915 3.245929 3.325260 4.093683 1.624844 5.070226 6.328506 3.172728 1.977839 5.913706 5.787030 1.038180 1.693058 6.297112 0.000000 3.562411 4.901404 3.602799 3.784561 2.754007 2.949144 3.558362 5.856063 0.985291 3.778942 4.415249 4.431055 2.490510 1.431291 5.169712 2.964745 0.000000 4.097400 5.416447 4.353263 4.064624 3.213536 3.627485 3.640406 6.122387 1.560813 4.008268 4.331978 4.159199 2.967313 1.987850 5.178880 3.322234 0.966694 0.000000 3.561934 2.802603 4.878804 3.631504 3.689908 7.567242 2.857645 0.974852 5.276360 5.383255 2.510763 3.009514 7.350957 6.792660 1.476472 6.879708 6.225388 6.357146 0.000000 4.254548 3.321596 5.506943 4.514784 4.287820 8.309671 3.455382 1.549768 5.938518 6.291806 3.038081 3.651325 8.145970 7.550736 2.050868 7.728971 6.904338 7.065485 0.966882 0.000000 3.663869 4.804428 3.477354 2.768147 4.349338 3.005137 5.070530 5.846626 3.898458 0.975477 5.767050 5.540060 2.529155 2.980622 5.966343 1.493497 3.958106 4.149967 6.350722 7.262693 0.000000 4.056440 5.038268 3.670149 3.232089 4.966686 3.285936 5.770111 6.185804 4.674918 1.547046 6.476634 6.306969 3.044613 3.677179 6.563648 2.052361 4.762429 5.046307 6.764992 7.658408 0.966820 0.000000 2.035035 2.613868 2.628496 3.180329 0.967578 4.639321 2.015977 3.516166 2.196878 4.427031 2.963974 3.639588 4.640760 3.868928 3.315513 4.722317 3.099427 3.676049 4.030924 4.443387 5.141639 5.703084 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:.3895,-.6011,-.6107;1.5905,-1.2678,-.9918;-.6667,-1.0836,-1.3971;.1398,-.881,.7602;.5317,.8544,-.7307;-3.6697,-.1183,-.9329;1.5786,1.4184,.1754;3.1376,-.8818,-.0135;-.986,1.7154,-.4219;-1.5294,-1.2399,1.3392;2.3873,1.7027,.762;2.0786,1.8615,1.6686;-3.5487,.3139,-.0721;-2.8418,1.0944,-.1874;3.0244,.8745,.7596;-3.1431,-.3837,.5811;-1.8707,2.1373,-.3217;-1.8274,2.6654,.4868;3.7365,-.408,.5925;4.5714,-.3077,.1153;-2.4772,-1.2892,1.5646;-2.7311,-2.2108,1.4203;.7456,1.1204,-1.636; 1.2448509 0.5193393 0.4652953 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.46D-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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.019817388081 -784.019817388 1 7.814048671289e+02 -3.223100073407e+03 9.685398869010e+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. PT1394.400S Wed Jun 28 22:11:08 2023 -24.65557 -24.65181 -24.64610 -19.19965 -19.19302 -19.15421 -19.15092 -19.14990 -19.14487 -6.86613 -1.20700 -1.16517 -1.16030 -1.10110 -1.09465 -1.04235 -1.04030 -1.03557 -1.02438 -0.59915 -0.59034 -0.58918 -0.58393 -0.58242 -0.56143 -0.55645 -0.55416 -0.53372 -0.50909 -0.50474 -0.45988 -0.44424 -0.43454 -0.42869 -0.42407 -0.41638 -0.41392 -0.40765 -0.39654 -0.39460 -0.37842 -0.37442 -0.35328 -0.35116 -0.34883 -0.34331 -0.01144 0.01141 0.02323 0.02589 0.06041 0.06695 0.07432 0.09625 0.10018 0.11480 0.12365 0.13284 0.13654 0.14318 0.14493 0.15183 0.15816 0.16295 0.16904 0.17670 0.18039 0.18465 0.18700 0.19269 0.20478 0.21276 0.21698 0.23103 0.23939 0.24401 0.24733 0.25532 0.25649 0.26531 0.27027 0.27645 0.28046 0.28701 0.29486 0.30645 0.30715 0.31754 0.32714 0.33234 0.34051 0.35251 0.35987 0.36833 0.37545 0.37720 0.41059 0.44066 0.45354 0.46124 0.47838 0.48698 0.48887 0.49569 0.50510 0.51335 0.52333 0.53392 0.53965 0.54876 0.55797 0.57461 0.59591 0.60881 0.62104 0.64109 0.64977 0.65545 0.70508 0.75633 0.89041 0.90244 0.92338 0.93180 0.94088 0.95197 0.96829 0.98131 0.99228 1.00105 1.01689 1.02356 1.03057 1.05531 1.06822 1.07677 1.09391 1.12575 1.13747 1.16557 1.17157 1.17932 1.21237 1.23297 1.25114 1.26764 1.28933 1.30093 1.31346 1.33632 1.34134 1.35125 1.36434 1.37233 1.38317 1.39619 1.39990 1.41344 1.42639 1.43722 1.45404 1.45946 1.47250 1.48749 1.51870 1.53053 1.56309 1.57409 1.58610 1.61321 1.62100 1.62713 1.65179 1.66099 1.69095 1.71636 1.72884 1.77154 1.79217 1.80277 1.84840 1.86584 1.91817 1.93065 1.94399 1.97484 1.99777 2.00481 2.01200 2.04952 2.09087 2.13048 2.18197 2.19297 2.22132 2.22578 2.27708 2.30383 2.34081 2.37048 2.40696 2.46953 2.49714 2.55826 2.56525 2.58372 2.62348 2.63050 2.69339 2.70665 2.71882 2.75359 2.78492 2.79913 2.80431 2.82553 3.09590 3.10862 3.12165 3.12731 3.14183 3.16202 3.18517 3.20357 3.21631 3.25647 3.26295 3.27052 3.27661 3.28984 3.30580 3.32455 3.46603 3.49948 3.50660 3.65284 3.68454 3.70847 3.77605 3.79386 3.79920 3.81339 3.81816 3.82481 3.83163 3.84056 3.85928 3.86543 3.87880 3.88333 3.90348 3.91802 3.92118 3.96181 3.96858 4.08941 4.22120 4.23903 4.36704 4.64094 4.65490 4.94407 4.94967 4.96731 5.05274 5.11313 5.17705 5.28495 5.32090 5.34006 5.37714 5.52307 5.61027 5.62608 5.65060 5.65700 5.66313 5.73790 5.79956 6.29987 6.32769 6.36797 6.38374 6.42490 6.45587 6.53117 6.60667 6.66740 14.54098 49.83589 49.84344 49.88025 49.89559 49.90599 49.96438 66.82149 66.83439 66.85655 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 0.912014 -0.441016 -0.390771 -0.435307 -0.785573 0.352898 0.537161 0.344644 0.436439 0.345309 -0.568172 0.366445 -0.596977 0.560990 0.522460 0.537040 -0.729647 0.338822 -0.649504 0.345659 -0.667706 0.338346 0.326446 1.00000 0.1969 5.8531 1.6583 6.0866 -12.8441 -47.5581 -56.7847 13.1098 2.3352 2.8895 26.2182 -8.4958 -17.7224 13.1098 2.3352 2.8895 51.8733 3.2075 -3.3004 -22.6236 -14.9164 -21.9916 8.0190 22.1748 31.4177 8.3406 -1096.2770 -505.5732 -335.1367 102.3474 34.0134 43.6370 22.7723 37.3963 16.4052 -340.3117 -347.0021 -128.1203 35.6813 -35.0393 36.4356 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ12 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/CONF52 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0198174 RMSD=1.849e-09 Dipole=0.970233,2.1857199,-0.1252418 Quadrupole=22.598014,-8.9745793,-13.6234347,-1.7807141,-2.7708251,0.3322655 PG=C01 [X(B1F3H13O6)] 0 0.0478233732 -0.9276887334 -0.3815492076 0 0.8695734744 -2.0769432847 -0.5715326776 0 -1.2173194031 -1.1781883299 -0.9323101368 0 -0.0702712711 -0.6898057901 1.0147745918 0 0.6657436875 0.2670939966 -0.9677803988 0 -3.59032255 0.9379092713 -0.6943270706 0 1.9688904983 0.6269156666 -0.3295150688 0 2.5849307345 -2.042107481 0.1741520366 0 -0.3927189428 1.686463963 -0.8972403829 0 -1.6506584527 -0.2112524954 1.7385290246 0 2.9056891436 0.7392497823 0.1049151916 0 2.8139316924 1.2538219679 0.9229629073 0 -3.1965722619 1.5180962723 -0.022975453 0 -2.2894682186 1.9063878876 -0.4084722135 0 3.2076370276 -0.2315925579 0.3455747333 0 -2.9631705543 0.9363294034 0.8046049303 0 -1.0497916106 2.4206161871 -0.9058295186 0 -0.7026460986 3.0997966266 -0.311943648 0 3.3962202786 -1.6780935983 0.5737012503 0 4.1304577778 -2.0406462533 0.0595894945 0 -2.5102668229 0.1671685195 2.0020194697 0 -3.0869317197 -0.5902833598 2.1707383268 0 0.8171744952 0.162982297 -1.9177469959 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:.0478,-.9277,-.3815;.8696,-2.0769,-.5715;-1.2173,-1.1782,-.9323;-.0703,-.6898,1.0148;.6657,.2671,-.9678;-3.5903,.9379,-.6943;1.9689,.6269,-.3295;2.5849,-2.0421,.1742;-.3927,1.6865,-.8972;-1.6507,-.2113,1.7385;2.9057,.7392,.1049;2.8139,1.2538,.923;-3.1966,1.5181,-.023;-2.2895,1.9064,-.4085;3.2076,-.2316,.3456;-2.9632,.9363,.8046;-1.0498,2.4206,-.9058;-.7026,3.0998,-.3119;3.3962,-1.6781,.5737;4.1305,-2.0406,.0596;-2.5103,.1672,2.002;-3.0869,-.5903,2.1707;.8172,.163,-1.9177; 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/ CONF52 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 46 689.1464529613 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) -0.0224914493 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.425536 0.000000 1.402382 2.300661 0.000000 1.421357 2.307342 2.312007 0.000000 1.467310 2.386015 2.374032 2.321185 0.000000 4.100536 5.384709 3.188361 4.238071 4.317276 0.000000 2.471842 2.928809 3.711293 2.774716 1.495007 5.579844 0.000000 2.826243 1.870751 4.053113 3.096040 3.212429 6.911477 2.785116 0.000000 2.700705 3.982801 2.981179 3.066991 1.771985 3.290316 2.649935 4.890452 0.000000 2.809422 3.894709 2.873348 1.802902 3.594252 3.316875 4.252113 4.872322 3.482961 0.000000 3.344059 3.540380 4.663862 3.424381 2.528035 6.548009 1.038721 2.800648 3.575056 4.932794 0.000000 3.756607 4.136187 5.060405 3.479187 3.027087 6.612859 1.635789 3.387670 3.712537 4.769083 0.970776 0.000000 4.078792 5.455160 3.466162 3.965541 4.168351 0.970757 5.250731 6.792620 2.941816 2.912627 6.153093 6.090222 0.000000 3.673642 5.086557 3.307343 3.700093 3.425403 1.646780 4.447123 6.299987 1.971020 3.082547 5.349340 5.314438 1.059347 0.000000 3.316275 3.116560 4.702050 3.376754 2.904275 6.975771 1.651447 1.922268 4.264516 5.054085 1.044808 1.641596 6.649146 5.946235 0.000000 3.734650 5.065915 3.245929 3.325260 4.093683 1.624844 5.070226 6.328506 3.172728 1.977839 5.913706 5.787030 1.038180 1.693058 6.297112 0.000000 3.562411 4.901404 3.602799 3.784561 2.754007 2.949144 3.558362 5.856063 0.985291 3.778942 4.415249 4.431055 2.490510 1.431291 5.169712 2.964745 0.000000 4.097400 5.416447 4.353263 4.064624 3.213536 3.627485 3.640406 6.122387 1.560813 4.008268 4.331978 4.159199 2.967313 1.987850 5.178880 3.322234 0.966694 0.000000 3.561934 2.802603 4.878804 3.631504 3.689908 7.567242 2.857645 0.974852 5.276360 5.383255 2.510763 3.009514 7.350957 6.792660 1.476472 6.879708 6.225388 6.357146 0.000000 4.254548 3.321596 5.506943 4.514784 4.287820 8.309671 3.455382 1.549768 5.938518 6.291806 3.038081 3.651325 8.145970 7.550736 2.050868 7.728971 6.904338 7.065485 0.966882 0.000000 3.663869 4.804428 3.477354 2.768147 4.349338 3.005137 5.070530 5.846626 3.898458 0.975477 5.767050 5.540060 2.529155 2.980622 5.966343 1.493497 3.958106 4.149967 6.350722 7.262693 0.000000 4.056440 5.038268 3.670149 3.232089 4.966686 3.285936 5.770111 6.185804 4.674918 1.547046 6.476634 6.306969 3.044613 3.677179 6.563648 2.052361 4.762429 5.046307 6.764992 7.658408 0.966820 0.000000 2.035035 2.613868 2.628496 3.180329 0.967578 4.639321 2.015977 3.516166 2.196878 4.427031 2.963974 3.639588 4.640760 3.868928 3.315513 4.722317 3.099427 3.676049 4.030924 4.443387 5.141639 5.703084 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:.3895,-.6011,-.6107;1.5905,-1.2678,-.9918;-.6667,-1.0836,-1.3971;.1398,-.881,.7602;.5317,.8544,-.7307;-3.6697,-.1183,-.9329;1.5786,1.4184,.1754;3.1376,-.8818,-.0135;-.986,1.7154,-.4219;-1.5294,-1.2399,1.3392;2.3873,1.7027,.762;2.0786,1.8615,1.6686;-3.5487,.3139,-.0721;-2.8418,1.0944,-.1874;3.0244,.8745,.7596;-3.1431,-.3837,.5811;-1.8707,2.1373,-.3217;-1.8274,2.6654,.4868;3.7365,-.408,.5925;4.5714,-.3077,.1153;-2.4772,-1.2892,1.5646;-2.7311,-2.2108,1.4203;.7456,1.1204,-1.636; 1.2448509 0.5193393 0.4652953 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= 4.82D-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= 567 567 567 567 567 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.024780343973 -784.058189242380 -0.033408898407 -784.058335050580 -0.000145808200 -784.058487453397 -0.000152402817 -784.058495201726 -0.000007748329 -784.058496012207 -0.000000810482 -784.058496039666 -0.000000027459 -784.058496049168 -0.000000009502 -784.058496049177 -0.000000000010 -784.058496049 9 7.812944577895e+02 -3.223331172933e+03 9.688427171055e+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. PT2386.500S Wed Jun 28 22:16:08 2023 -24.65365 -24.64999 -24.64412 -19.19915 -19.19255 -19.15391 -19.15058 -19.14974 -19.14292 -6.85593 -1.20323 -1.16221 -1.15720 -1.09999 -1.09366 -1.04107 -1.03913 -1.03429 -1.02226 -0.59779 -0.58873 -0.58659 -0.58274 -0.58139 -0.55984 -0.55523 -0.55268 -0.53089 -0.50620 -0.50180 -0.45899 -0.44409 -0.43361 -0.42811 -0.42299 -0.41619 -0.41371 -0.40735 -0.39575 -0.39393 -0.37758 -0.37349 -0.35342 -0.35139 -0.34895 -0.34264 -0.01182 0.01074 0.02244 0.02527 0.05831 0.06522 0.07189 0.09287 0.09813 0.11137 0.12179 0.13049 0.13417 0.14091 0.14360 0.14860 0.15545 0.15865 0.16691 0.17277 0.17637 0.18055 0.18321 0.18927 0.20088 0.20704 0.21387 0.22677 0.22990 0.23799 0.24194 0.24631 0.25126 0.25536 0.26088 0.26505 0.27263 0.27636 0.28421 0.29533 0.30185 0.30420 0.31127 0.31993 0.33094 0.34179 0.35217 0.35889 0.36397 0.36795 0.38687 0.41093 0.41457 0.43168 0.45035 0.45677 0.46355 0.46527 0.46842 0.48176 0.48986 0.50173 0.50890 0.51651 0.52598 0.53178 0.54067 0.54343 0.55822 0.57625 0.57884 0.58390 0.60540 0.61822 0.62180 0.62929 0.64030 0.64799 0.66537 0.67491 0.68679 0.69794 0.71051 0.73052 0.73551 0.74948 0.77026 0.78809 0.79181 0.79300 0.80254 0.81771 0.82362 0.83503 0.84261 0.85329 0.86328 0.87283 0.89021 0.90452 0.90732 0.92858 0.94646 0.95238 0.95571 0.97399 0.97660 1.00082 1.01111 1.01473 1.01900 1.02209 1.03640 1.05543 1.05912 1.07021 1.08455 1.09277 1.09944 1.10738 1.11585 1.12138 1.13815 1.14198 1.15838 1.17847 1.18039 1.19031 1.19637 1.20630 1.21480 1.22625 1.23489 1.25296 1.25558 1.26899 1.28491 1.28880 1.29817 1.30564 1.31613 1.32638 1.33398 1.34659 1.35148 1.37024 1.38562 1.39066 1.40494 1.41029 1.41812 1.42704 1.43917 1.45042 1.45520 1.47207 1.48116 1.48947 1.51846 1.53057 1.53301 1.54489 1.55328 1.58057 1.58802 1.60259 1.60914 1.61753 1.63918 1.64565 1.65253 1.66018 1.67786 1.69524 1.70282 1.71414 1.73533 1.74630 1.75177 1.77593 1.78682 1.81841 1.82822 1.85085 1.86937 1.88594 1.91952 1.93109 1.94012 1.97834 1.99457 2.04674 2.10213 2.11027 2.20404 2.21075 2.23714 2.24390 2.27334 2.27709 2.29890 2.32078 2.36167 2.43327 2.54369 2.56478 2.58988 2.66455 2.67200 2.70479 2.71940 2.73634 2.75509 2.77102 2.78636 2.81180 2.82603 2.84313 2.87504 2.90477 2.92962 2.93552 3.00293 3.00511 3.09680 3.12042 3.14241 3.16326 3.16652 3.18960 3.21658 3.21894 3.25540 3.26508 3.28627 3.30055 3.32381 3.34020 3.36246 3.36935 3.38131 3.39772 3.41944 3.42191 3.43857 3.44343 3.46723 3.47221 3.50448 3.50869 3.52263 3.53392 3.54391 3.57987 3.66489 3.72744 3.73539 3.75931 3.79180 3.82727 3.82922 3.87934 3.90307 3.97558 4.00973 4.01290 4.02015 4.07984 4.09328 4.12107 4.12861 4.14853 4.16401 4.17923 4.20617 4.24603 4.28176 4.29680 4.31016 4.31982 4.33287 4.34954 4.39758 4.51257 4.54065 4.61034 4.62265 4.63181 4.64877 4.66517 4.67086 4.67521 4.69772 4.71259 4.74167 4.75593 4.76146 4.80088 4.81167 4.83818 4.85330 4.87502 4.88690 4.89813 4.91874 4.93109 4.94988 4.95636 4.97154 4.98966 5.01662 5.04050 5.05529 5.07784 5.08557 5.09349 5.10951 5.12460 5.14552 5.15343 5.15785 5.18083 5.18810 5.19464 5.22099 5.23134 5.25055 5.28014 5.28720 5.28936 5.29912 5.33847 5.34955 5.37929 5.38889 5.41489 5.41657 5.44806 5.46530 5.47441 5.48781 5.50167 5.56079 5.56532 5.57329 5.57561 5.62706 5.63814 5.65855 5.68912 5.70039 5.71365 5.72887 5.73771 5.73902 5.74901 5.79805 5.81527 5.85605 5.88885 5.91841 5.94246 6.09972 6.41513 6.45724 6.49474 6.51447 6.54966 6.58945 6.64706 6.64879 6.65244 6.66116 6.67068 6.68853 6.69786 6.71678 6.73234 6.76518 6.77301 6.78266 6.82864 6.85734 6.87803 6.92221 6.93635 6.96616 6.98893 6.99703 7.00544 7.01505 7.05964 7.07448 7.08757 7.10355 7.14242 7.16946 7.24519 7.34923 7.37246 7.37779 7.43378 7.44441 7.65661 8.05273 8.06185 14.35305 14.36056 14.37823 14.38307 14.38419 14.38851 14.39527 14.39911 14.40456 14.41508 14.41757 14.42720 14.44062 14.45698 14.46075 14.48650 14.50975 14.59198 14.65740 14.66018 14.66413 14.68355 14.79406 14.82128 14.90459 14.91643 14.97475 15.03563 15.04180 15.04690 16.00626 19.32906 19.34411 19.35644 19.36701 19.39129 19.39472 19.40196 19.43278 19.45731 19.46385 19.52564 19.55174 19.58412 19.62111 19.62653 49.95058 49.96611 50.02047 50.03923 50.05960 50.16222 66.98876 67.05714 67.06649 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 1.298980 -0.485254 -0.458376 -0.463376 -1.158817 0.300251 0.740297 0.405933 0.580967 0.407347 -0.707283 0.311116 -0.696944 0.704449 0.648472 0.670361 -0.852496 0.307563 -0.717751 0.304917 -0.744351 0.301824 0.302169 1.00000 0.0894 5.9562 1.7751 6.2157 -11.7110 -47.1721 -56.1784 12.8028 2.4514 2.7025 26.6428 -8.8183 -17.8246 12.8028 2.4514 2.7025 48.5727 4.3898 -2.5437 -22.2541 -13.3221 -19.7475 7.5576 21.8747 30.7949 8.5316 -1074.5019 -502.8734 -332.4011 99.7724 35.4580 43.0170 22.3467 36.0338 15.7003 -336.6153 -341.7877 -127.4470 33.5868 -33.6739 35.8942 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ12 LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF52water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.058496 RMSD=9.709e-09 Dipole=0.952177,2.2505368,-0.0932516 Quadrupole=22.7009429,-9.0584407,-13.6425023,-2.1385671,-2.6586197,0.2286812 PG=C01 [X(B1F3H13O6)] 0 0.0478233732 -0.9276887334 -0.3815492076 0 0.8695734744 -2.0769432847 -0.5715326776 0 -1.2173194031 -1.1781883299 -0.9323101368 0 -0.0702712711 -0.6898057901 1.0147745918 0 0.6657436875 0.2670939966 -0.9677803988 0 -3.59032255 0.9379092713 -0.6943270706 0 1.9688904983 0.6269156666 -0.3295150688 0 2.5849307345 -2.042107481 0.1741520366 0 -0.3927189428 1.686463963 -0.8972403829 0 -1.6506584527 -0.2112524954 1.7385290246 0 2.9056891436 0.7392497823 0.1049151916 0 2.8139316924 1.2538219679 0.9229629073 0 -3.1965722619 1.5180962723 -0.022975453 0 -2.2894682186 1.9063878876 -0.4084722135 0 3.2076370276 -0.2315925579 0.3455747333 0 -2.9631705543 0.9363294034 0.8046049303 0 -1.0497916106 2.4206161871 -0.9058295186 0 -0.7026460986 3.0997966266 -0.311943648 0 3.3962202786 -1.6780935983 0.5737012503 0 4.1304577778 -2.0406462533 0.0595894945 0 -2.5102668229 0.1671685195 2.0020194697 0 -3.0869317197 -0.5902833598 2.1707383268 0 0.8171744952 0.162982297 -1.9177469959