Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization basicity/ CONF14 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:.1356,-.2376,-.8394;-.0545,-1.0341,.3073;-1.0531,-.1245,-1.547;.5611,1.0404,-.4185;1.1648,-.8869,-1.6599;-3.546,1.1617,-.461;2.4234,-.8842,-1.1779;2.1187,-1.6155,1.7767;-.6763,2.4834,.0178;-3.0942,-1.2694,1.5495;3.4191,-.9206,-.7446;3.7572,-.0135,-.7005;-3.3392,1.4507,.4398;-2.5424,2.1365,.3771;3.3077,-1.2575,.2275;-3.0045,.6064,.973;-1.4259,3.0321,.2979;-1.2061,3.3134,1.1948;3.0574,-1.7587,1.6041;3.1583,-2.7182,1.5905;-2.5179,-.514,1.7181;-1.6638,-.7559,1.3263;1.1819,-.5569,-2.5672; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141747/Gau-26131.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141747/" 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/ CONF14 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 R23 1 1 1 1 2 4 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 22 9 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4091 1.388 1.4111 1.4676 1.925 1.9504 1.3477 0.9656 0.9684 1.0865 0.965 0.9702 0.9649 0.969 1.0348 1.0531 1.0532 1.4335 1.4863 1.4308 0.9653 0.9649 0.9704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 22 9 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 110.2056 108.0568 107.4268 109.6625 110.5807 110.8519 117.5062 123.0584 117.0049 112.7443 108.5905 107.8548 106.6686 107.4336 107.486 107.4311 108.1651 105.326 104.9006 107.9464 106.2264 104.586 107.7403 108.5996 105.0685 106.5171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 5 4 13 11 13 2 5 4 13 11 13 2 7 9 14 15 16 22 7 9 14 15 16 22 11 17 17 19 21 21 11 17 17 19 21 21 8 10 1 1 1 9 8 10 1 1 1 9 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 177.0162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 166.7274 178.2031 176.7022 179.5591 172.5425 178.6055 180.9476 180.8774 178.4534 178.155 173.596 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 3 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 4 4 4 5 5 5 5 5 5 21 21 17 17 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 22 22 22 9 9 9 7 23 7 23 7 23 10 16 14 18 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 -42.1242 77.6843 -162.6632 -88.6712 31.4788 153.8605 -69.3417 163.6714 170.3568 43.3699 48.5111 -78.4758 107.6101 -5.4043 13.68 124.5576 -66.2498 48.6323 63.5762 178.4583 -18.017 92.9507 96.921 -152.1113 -67.8478 -179.1393 47.3587 -63.9328 -45.5214 67.4282 -161.1972 -48.2477 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 672.6735312916 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= 2.64D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 36 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00092 0.00220 0.00374 0.00498 0.00789 0.00969 0.01240 0.01427 0.01668 0.01832 0.02436 0.02626 0.02784 0.03260 0.03765 0.03884 0.04225 0.04405 0.04732 0.04767 0.05004 0.05228 0.06094 0.06625 0.07551 0.07698 0.08304 0.09019 0.09746 0.10143 0.10642 0.11164 0.11433 0.11957 0.12443 0.13111 0.13453 0.13764 0.13908 0.15576 0.16087 0.17150 0.19377 0.20897 0.30655 0.34287 0.36574 0.39013 0.40673 0.41823 0.43747 0.45289 0.51905 0.53145 0.53620 0.53865 0.54322 0.54376 0.54449 0.54574 0.55984 0.68078 -8.12717016e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A38 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 2.71631 2.64798 2.70188 2.73971 3.42342 3.39237 2.72064 1.82585 1.83460 1.99607 1.83801 1.84497 1.82746 1.83389 1.95651 1.97833 1.97410 2.76704 2.84567 2.78187 1.82709 1.82722 1.84261 1.90361 1.87213 1.87477 1.89645 1.96546 1.94865 2.04388 2.07521 2.01652 1.95976 1.92573 1.89737 1.84069 1.89833 1.88764 1.88719 1.89013 1.86486 1.84896 1.93796 1.76343 1.84486 1.94464 1.93397 1.84574 1.87189 3.04439 3.01442 3.11356 2.96630 3.13361 3.01176 3.11214 3.22908 3.14767 3.09114 3.07775 3.14794 -0.65758 1.39337 -2.79265 -1.62030 0.43532 2.61343 -1.01529 3.03842 -3.11150 0.94221 1.03258 -1.19689 1.98060 -0.08200 0.46427 2.51989 -1.60426 0.41937 0.65401 2.67764 0.13768 2.06219 2.13978 -2.21890 -1.52244 2.75648 0.51074 -1.49353 -0.71978 1.29805 -2.76414 -0.74630 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00008 0.00005 -0.00000 -0.00008 0.00030 -0.00010 0.00001 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00000 -0.00005 -0.00003 -0.00001 -0.00000 0.00020 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00004 -0.00004 -0.00059 -0.00025 0.00004 -0.00009 -0.00014 0.00004 -0.00002 -0.00003 0.00009 0.00001 -0.00018 -0.00017 -0.00003 0.00028 0.00006 0.00002 -0.00005 -0.00001 -0.00002 0.00018 0.00008 0.00035 -0.00016 -0.00018 -0.00015 0.00059 -0.00009 -0.00019 0.00007 -0.00006 -0.00009 -0.00015 -0.00066 -0.00066 -0.00071 -0.00066 -0.00066 -0.00064 -0.00002 0.00022 -0.00004 0.00020 -0.00005 0.00019 0.00098 0.00089 0.00052 0.00079 -0.00042 -0.00040 -0.00061 -0.00060 0.00063 0.00065 0.00063 0.00065 0.00002 0.00005 -0.00005 -0.00002 -0.00032 -0.00025 -0.00029 -0.00022 0.00004 0.00001 -0.00004 -0.00002 0.00023 0.00030 -0.00025 -0.00000 0.00000 0.00011 -0.00000 -0.00001 -0.00000 0.00001 -0.00003 -0.00003 -0.00003 0.00011 0.00018 0.00006 -0.00000 -0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00002 -0.00002 0.00003 0.00008 -0.00026 0.00010 0.00005 0.00015 -0.00005 -0.00001 -0.00012 -0.00005 0.00002 -0.00000 -0.00010 0.00002 0.00009 0.00003 -0.00002 0.00002 0.00015 -0.00000 -0.00015 -0.00001 0.00029 0.00002 -0.00003 -0.00006 0.00005 0.00004 0.00028 -0.00014 -0.00002 -0.00004 0.00004 0.00011 0.00012 0.00016 0.00016 0.00014 0.00015 0.00017 -0.00018 0.00023 -0.00012 0.00019 -0.00015 0.00026 0.00014 0.00007 0.00026 0.00013 -0.00005 0.00041 0.00024 -0.00002 -0.00002 -0.00013 -0.00013 -0.00015 -0.00018 -0.00016 -0.00019 -0.00020 -0.00022 -0.00013 -0.00014 0.00005 -0.00007 0.00000 -0.00002 0.00015 0.00059 -0.00035 0.00001 -0.00001 0.00015 -0.00001 -0.00003 -0.00001 0.00001 -0.00009 -0.00005 -0.00004 0.00011 0.00038 0.00005 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00003 0.00002 -0.00001 -0.00051 -0.00051 0.00014 -0.00004 0.00001 -0.00001 -0.00003 -0.00015 0.00004 0.00004 -0.00019 -0.00027 -0.00002 0.00036 0.00009 0.00000 -0.00003 0.00015 -0.00002 0.00003 0.00007 0.00065 -0.00014 -0.00021 -0.00022 0.00064 -0.00005 0.00009 -0.00007 -0.00008 -0.00012 -0.00010 -0.00056 -0.00054 -0.00055 -0.00050 -0.00052 -0.00049 0.00015 0.00005 0.00018 0.00008 0.00014 0.00004 0.00124 0.00104 0.00060 0.00105 -0.00029 -0.00045 -0.00020 -0.00036 0.00062 0.00064 0.00050 0.00052 -0.00013 -0.00013 -0.00021 -0.00022 -0.00052 -0.00046 -0.00042 -0.00036 2.71636 2.64791 2.70188 2.73969 3.42357 3.39296 2.72029 1.82586 1.83459 1.99623 1.83800 1.84494 1.82746 1.83389 1.95642 1.97828 1.97406 2.76715 2.84605 2.78192 1.82709 1.82721 1.84259 1.90358 1.87214 1.87476 1.89648 1.96548 1.94864 2.04337 2.07470 2.01666 1.95972 1.92574 1.89736 1.84066 1.89819 1.88768 1.88722 1.88994 1.86459 1.84895 1.93832 1.76352 1.84486 1.94461 1.93411 1.84571 1.87192 3.04446 3.01507 3.11342 2.96610 3.13339 3.01239 3.11209 3.22918 3.14761 3.09106 3.07762 3.14784 -0.65813 1.39283 -2.79320 -1.62080 0.43479 2.61294 -1.01514 3.03847 -3.11132 0.94229 1.03272 -1.19685 1.98183 -0.08096 0.46486 2.52094 -1.60455 0.41892 0.65382 2.67729 0.13830 2.06283 2.14028 -2.21837 -1.52256 2.75634 0.51053 -1.49375 -0.72031 1.29759 -2.76456 -0.74666 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000007 0.001536 0.000614 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.006129e-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 R23 1 1 1 1 2 4 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 22 9 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4374 1.4013 1.4298 1.4498 1.8116 1.7952 1.4397 0.9662 0.9708 1.0563 0.9726 0.9763 0.9671 0.9705 1.0353 1.0469 1.0446 1.4643 1.5059 1.4721 0.9669 0.9669 0.9751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 22 9 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.0688 107.2654 107.4164 108.6586 112.6127 111.6497 117.1056 118.9008 115.5383 112.2857 110.3361 108.7114 105.4635 108.7664 108.1537 108.1278 108.2964 106.8485 105.9377 111.037 101.037 105.7027 111.4194 110.8082 105.753 107.2514 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 5 4 13 11 13 2 5 4 13 11 13 7 9 14 15 16 22 7 9 14 15 16 11 17 17 19 21 21 11 17 17 19 21 8 10 1 1 1 9 8 10 1 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 174.4307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.7134 178.3938 169.9567 179.5427 172.561 178.3126 185.0128 180.3483 177.1091 176.3419 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 3 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 2 2 2 4 4 4 5 5 5 5 5 5 21 21 17 17 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 22 22 22 9 9 9 7 23 7 23 7 23 10 16 14 18 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 -37.6764 79.834 -160.0071 -92.8361 24.9419 149.7385 -58.1719 174.0888 -178.2761 53.9846 59.1625 -68.5768 113.4797 -4.698 26.6005 144.3791 -91.9174 24.0279 37.4723 153.4176 7.8884 118.1549 122.6002 -127.1334 -87.2293 157.9345 29.2633 -85.5729 -41.2406 74.373 -158.3734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0206182249 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:.1356,-.2376,-.8394;-.0545,-1.0341,.3073;-1.0531,-.1245,-1.547;.5611,1.0404,-.4185;1.1648,-.8869,-1.6599;-3.546,1.1617,-.461;2.4234,-.8842,-1.1779;2.1188,-1.6155,1.7767;-.6763,2.4834,.0178;-3.0942,-1.2694,1.5495;3.4191,-.9206,-.7446;3.7572,-.0135,-.7005;-3.3392,1.4507,.4398;-2.5424,2.1365,.3771;3.3077,-1.2575,.2275;-3.0045,.6064,.973;-1.4259,3.0321,.2979;-1.2061,3.3134,1.1948;3.0574,-1.7587,1.6041;3.1583,-2.7182,1.5905;-2.5179,-.514,1.7181;-1.6638,-.7559,1.3263;1.1819,-.5569,-2.5672; 0.000000 1.409058 0.000000 1.387980 2.294106 0.000000 1.411145 2.282413 2.288209 0.000000 1.467633 2.319063 2.347889 2.370584 0.000000 3.956693 4.195565 3.008066 4.109068 5.274944 0.000000 2.401388 2.892786 3.577571 2.783719 1.347750 6.350850 0.000000 3.560248 2.687034 4.830164 3.781451 3.640237 6.694021 3.059013 0.000000 2.966144 3.583833 3.064650 1.950381 4.190848 3.195472 4.730684 5.263816 0.000000 4.147632 3.292146 3.881376 4.750693 5.346502 3.186941 6.166916 5.229364 4.719703 0.000000 3.355111 3.631140 4.612792 3.481388 2.433319 7.275227 1.086549 2.920755 5.379710 6.914298 0.000000 3.631185 4.072635 4.885460 3.377229 2.898964 7.401045 1.662883 3.374536 5.138815 7.319935 0.969001 0.000000 4.069533 4.120871 3.413993 4.014630 5.491697 0.968411 6.424688 6.401448 2.887096 2.947957 7.259522 7.335098 0.000000 3.779929 4.030840 3.321526 3.386153 5.199327 1.630892 6.016813 6.145174 1.931732 3.644052 6.792902 6.743086 1.053140 0.000000 3.498576 3.370491 4.842314 3.638841 2.879480 7.300609 1.701864 1.985428 5.469055 6.536939 1.034773 1.615715 7.180541 6.764959 0.000000 3.722561 3.440538 3.270002 3.852026 5.152170 1.630358 6.025837 5.641878 3.139415 1.964431 6.822370 6.993285 1.053184 1.705833 6.623698 0.000000 3.797744 4.291324 3.675237 2.903174 5.089503 2.927327 5.686223 6.029265 0.970239 4.780438 6.339149 6.094076 2.486295 1.433523 6.388439 2.971839 0.000000 4.306727 4.584257 4.400077 3.300387 5.604711 3.584247 6.035197 5.973939 1.534559 4.969202 6.563586 6.268619 2.930842 1.959489 6.496382 3.257524 0.965316 0.000000 4.101320 3.448221 5.430968 4.261152 3.872428 7.509848 2.984353 0.965023 5.869631 6.171220 2.519849 2.974318 7.250656 6.930773 1.486293 6.537453 6.690122 6.638615 0.000000 4.603758 3.847714 5.857214 4.990906 4.230061 8.013152 3.401179 1.526858 6.650959 6.418314 2.958421 3.594816 7.805263 7.585455 2.003514 7.029582 7.466749 7.455577 0.964901 0.000000 3.695718 2.886098 3.599766 4.057290 5.011195 2.934868 5.739410 4.766112 3.907297 0.964930 6.440396 6.743721 2.483666 2.970534 6.059078 1.430800 3.972957 4.079710 5.713696 6.090562 0.000000 2.862969 1.925014 3.004567 3.349788 4.115238 3.227148 4.795071 3.905059 3.630482 1.536076 5.491043 5.834928 2.908964 3.168436 5.116086 1.943766 3.932333 4.097103 4.834463 5.212804 0.970358 0.000000 2.045005 3.165276 2.494532 2.748378 0.965575 5.453653 1.891696 4.568139 4.402172 5.978240 2.908504 3.226808 5.789036 5.458351 3.580463 5.604665 5.281180 5.902114 4.728783 5.085679 5.661636 4.826663 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:-.3186,-.5131,-.6288;-.3922,.8896,-.5179;.7301,-.8737,-1.4635;-.1025,-1.0431,.6611;-1.598,-.9784,-1.1771;3.6218,-.2719,-.8943;-2.6792,-.8763,-.3791;-2.4571,1.9086,.867;1.6751,-1.3049,1.4197;2.3382,2.6387,-1.087;-3.5466,-.7323,.2592;-3.4488,-1.3128,1.0289;3.6451,.207,-.0529;3.2261,-.4216,.6808;-3.5056,.2439,.6;3.0252,1.0525,-.1539;2.6111,-1.2567,1.6705;2.6191,-.779,2.5093;-3.3753,1.6606,1.0303;-3.8862,2.2024,.4167;2.168,2.1942,-.2476;1.2623,1.8539,-.3215;-1.5517,-1.8802,-1.519; 1.2243188 0.4592787 0.4234665 -24.65119 -24.64850 -24.64559 -19.18878 -19.18380 -19.15838 -19.15812 -19.15784 -19.13856 -6.85902 -1.20819 -1.16336 -1.16125 -1.09371 -1.08812 -1.04977 -1.04627 -1.04199 -1.02318 -0.58975 -0.58624 -0.58576 -0.58340 -0.57810 -0.56056 -0.55828 -0.55755 -0.53501 -0.51055 -0.50557 -0.45299 -0.44774 -0.43647 -0.43163 -0.42225 -0.41466 -0.41402 -0.40867 -0.39648 -0.39355 -0.37547 -0.36873 -0.35575 -0.35433 -0.35345 -0.33718 -0.01148 0.00866 0.01925 0.02571 0.06074 0.06494 0.07661 0.09194 0.09959 0.11778 0.12190 0.13092 0.13392 0.13762 0.14511 0.14655 0.15673 0.15882 0.16675 0.17135 0.17799 0.18374 0.18537 0.19363 0.19374 0.20490 0.20633 0.21522 0.22017 0.22771 0.23728 0.24843 0.25485 0.26045 0.26334 0.28135 0.28388 0.29014 0.29419 0.30811 0.30962 0.31780 0.32580 0.34152 0.34289 0.35070 0.36850 0.36935 0.38138 0.40162 0.40838 0.42987 0.45417 0.46987 0.47255 0.48494 0.49313 0.50801 0.51144 0.51740 0.52583 0.53306 0.53686 0.56056 0.56924 0.57791 0.58024 0.60586 0.61383 0.63358 0.64542 0.64826 0.66270 0.74738 0.88680 0.89753 0.91344 0.93917 0.94231 0.95719 0.96182 0.97479 0.99053 0.99735 1.00755 1.01252 1.02917 1.03248 1.03469 1.07392 1.08876 1.09436 1.11102 1.14519 1.15118 1.16102 1.20120 1.22650 1.25590 1.26835 1.27587 1.29003 1.31510 1.32141 1.33358 1.34132 1.36008 1.38975 1.40009 1.40381 1.41012 1.41540 1.42828 1.44069 1.45567 1.45678 1.47538 1.48621 1.50937 1.51330 1.54475 1.59245 1.60456 1.62240 1.63564 1.63682 1.64148 1.65478 1.67889 1.69955 1.70872 1.73973 1.80803 1.82665 1.82952 1.85563 1.92692 1.93599 1.95812 1.97515 1.98753 1.99355 2.00189 2.01609 2.04895 2.07918 2.14064 2.14508 2.18964 2.23704 2.26263 2.30036 2.32107 2.34638 2.37217 2.38333 2.44391 2.56871 2.58406 2.59619 2.60754 2.62232 2.63272 2.66701 2.69079 2.72305 2.78410 2.79489 2.82336 2.83559 3.10240 3.11709 3.12168 3.13116 3.16039 3.17505 3.17753 3.20394 3.25667 3.26705 3.27019 3.27614 3.28721 3.29200 3.29458 3.30408 3.47870 3.48736 3.50005 3.61702 3.67971 3.70711 3.77295 3.78220 3.80017 3.81076 3.81904 3.82635 3.83783 3.84311 3.86315 3.86850 3.87973 3.88734 3.89431 3.90634 3.93206 3.95808 3.97609 4.10137 4.24593 4.25894 4.37830 4.65386 4.65746 4.93583 4.94098 4.96282 5.00928 5.11326 5.12574 5.25690 5.31680 5.36352 5.38409 5.52238 5.58385 5.60027 5.61318 5.67769 5.68150 5.82728 5.86533 6.29780 6.30419 6.35712 6.40578 6.44927 6.50240 6.57793 6.59774 6.63168 14.55639 49.84365 49.84881 49.87387 49.88422 49.89720 49.93537 66.82382 66.83908 66.84183 1-A. -0.9057 1.9733 1.2630 2.5119 -13.2250 -43.7232 -51.4377 4.0053 -5.5114 -5.5388 22.9037 -7.5946 -15.3091 4.0053 -5.5114 -5.5388 -29.3094 20.5663 21.9565 -37.1081 22.4289 -7.6652 30.0242 -5.0743 -25.0597 -3.3217 -1699.1228 -486.5553 -317.4963 -76.4760 -112.1236 17.1201 -23.0774 49.4622 -28.1642 -306.7424 -332.1307 -140.5980 -62.4649 -42.8754 51.1602 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:.2158,-.149,-.9111;.0729,-1.048,.2014;-1.0321,.0212,-1.5253;.643,1.1106,-.3866;1.2043,-.719,-1.8055;-3.6987,1.1246,-.1725;2.5009,-.9571,-1.2268;1.5552,-1.348,1.4026;-.5947,2.3447,.0231;-2.8196,-1.491,1.5942;3.4009,-1.1734,-.718;4.0009,-.4164,-.8111;-3.278,1.3454,.6741;-2.4926,2.011,.4843;3.1381,-1.2695,.2789;-2.8755,.469,1.0754;-1.3684,2.9091,.2128;-1.1364,3.4221,.9988;2.4982,-1.3934,1.6364;2.6328,-2.2745,2.0111;-2.252,-.714,1.6909;-1.4435,-.912,1.1831;1.2899,-.2154,-2.6256; 0.000000 1.437408 0.000000 1.401251 2.312081 0.000000 1.429772 2.308750 2.299931 0.000000 1.449793 2.327133 2.372265 2.382360 0.000000 4.182238 4.368701 3.187268 4.347060 5.486790 0.000000 2.444246 2.818311 3.678052 2.903971 1.439701 6.624223 0.000000 2.929961 1.931321 4.140224 3.174616 3.287913 6.016536 2.821494 0.000000 2.783482 3.462310 2.826194 1.795163 3.995699 3.340921 4.695351 4.490113 0.000000 4.158257 3.240846 3.900431 4.762549 5.324039 3.276523 6.045729 4.381335 4.704359 0.000000 3.351326 3.454840 4.661552 3.596142 2.492842 7.482159 1.056277 2.816648 5.374973 6.643878 0.000000 3.795817 4.105182 5.102190 3.713075 2.983516 7.878209 1.647781 3.427739 5.425696 7.311560 0.970451 0.000000 4.117413 4.145009 3.411090 4.068793 5.522799 0.970829 6.504706 5.580834 2.936440 3.016969 7.272566 7.634934 0.000000 3.734644 4.002381 3.182870 3.376523 5.134391 1.634565 6.055708 5.339530 1.981395 3.688191 6.805728 7.052256 1.046888 0.000000 3.348360 3.074142 4.723529 3.511892 2.896094 7.257968 1.664576 1.942791 5.202074 6.105204 1.035338 1.631004 6.939832 6.519833 0.000000 3.726143 3.429056 3.219087 3.863843 5.133734 1.632449 6.019919 4.799964 3.134929 2.028228 6.730993 7.185193 1.044648 1.695263 6.310336 0.000000 3.622780 4.211418 3.387346 2.763972 4.884132 2.960267 5.656065 5.299637 0.976314 4.834780 6.346561 6.398113 2.510891 1.464253 6.146036 2.994949 0.000000 4.269528 4.698981 4.236559 3.229345 5.521888 3.635374 6.112339 5.492033 1.551260 5.227494 6.682281 6.663414 3.000784 2.023674 6.387597 3.428066 0.966857 0.000000 3.639724 2.839115 4.945770 3.715417 3.738387 6.929267 2.896262 0.972634 5.112929 5.318890 2.531009 3.033562 6.464706 6.150203 1.505864 5.714892 5.957248 6.066837 0.000000 4.347331 3.366405 5.586461 4.600832 4.361995 7.510737 3.498200 1.545969 5.975470 5.524203 3.041410 3.645410 7.059050 6.853206 2.065440 6.224471 6.790712 6.905365 0.966922 0.000000 3.630391 2.781311 3.517527 4.003339 4.916364 2.990992 5.582317 3.870394 3.857989 0.967052 6.161865 6.741432 2.515567 2.989913 5.599625 1.472101 4.011572 4.339546 4.798874 5.138026 0.000000 2.778663 1.811598 2.894059 3.302795 3.997430 3.327376 4.622541 3.038181 3.559750 1.548529 5.210580 5.819225 2.953052 3.183160 4.683654 1.992287 3.943053 4.348894 3.996803 4.377065 0.975065 0.000000 2.024320 3.188433 2.580397 2.681466 0.966200 5.718422 1.993270 4.192795 4.137813 6.026799 3.002175 3.268372 5.847315 5.379176 3.600426 5.613996 4.988583 5.679377 4.583925 5.248125 5.605936 4.739531 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:-.3905,-.6283,-.564;-.4944,.8054,-.565;.7132,-1.0079,-1.3394;-.1622,-1.0362,.7872;-1.64,-1.1543,-1.0776;3.7532,-.1637,-.8876;-2.8212,-.7703,-.3495;-1.7825,1.6854,.5735;1.5273,-1.246,1.3565;2.0923,2.6391,-1.2353;-3.6481,-.389,.1858;-3.8736,-1.0115,.8952;3.5877,.3014,-.0517;3.1441,-.3732,.6147;-3.3177,.4952,.6111;2.9085,1.073,-.238;2.4859,-1.306,1.5316;2.6056,-1.0317,2.4509;-2.6126,1.7415,1.0774;-3.058,2.5389,.76;1.9303,2.1593,-.4115;1.0535,1.7452,-.5144;-1.6139,-2.1132,-1.1934; 1.2344072 0.5102157 0.4575788 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= 2.93D-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 -3.56327588e-01 7.76369754e-01 4.96898606e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 0.006462124 -0.004203284 -0.003153482 -0.001809724 -0.004550005 0.007842939 -0.009345659 0.001915077 -0.004765823 0.001095933 0.009936014 0.002368597 -0.000170276 -0.001178532 -0.001978854 -0.001432449 -0.000537595 -0.001850241 -0.001074224 -0.000144618 0.000231746 -0.003466101 0.001525216 0.000830754 0.003479041 -0.003094796 -0.001786996 -0.001972153 -0.002398357 0.000428467 0.002370491 -0.000003906 0.001340020 0.001044956 0.000727297 -0.000621364 0.000024597 0.000960930 0.000689998 -0.001534964 -0.001522137 0.000040082 0.000453500 0.000947193 -0.001862540 -0.000853102 0.001591282 -0.000775667 0.000147156 0.001439777 -0.000804401 0.000403501 0.001936033 0.002187380 0.001312239 -0.000059729 0.001159203 0.001176678 -0.002901454 0.000731286 0.000548766 -0.000116746 0.002072889 0.004282848 -0.000683105 -0.002091298 -0.001143180 0.000415444 -0.000232693 0.009936014 0.002730073 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.018065257280 -784.018066210642 -0.000000953362 -784.018066212666 -0.000000002024 -784.018066220364 -0.000000007698 -784.018066220484 -0.000000000119 -784.018066220 5 7.814096961688e+02 -3.215600586338e+03 9.651621601572e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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) PT11882.400S Wed Jun 28 19:13:35 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 0.962543 -0.462439 -0.402332 -0.445417 -0.826025 0.348223 0.593618 0.339871 0.362116 0.343521 -0.652020 0.354976 -0.606708 0.543474 0.537429 0.553776 -0.649228 0.337601 -0.615820 0.335619 -0.657387 0.355814 0.348796 1.00000 -24.66222 -24.65334 -24.64749 -19.19581 -19.19487 -19.15342 -19.15310 -19.15263 -19.13874 -6.86727 -1.20978 -1.16873 -1.16166 -1.09727 -1.09646 -1.04203 -1.04033 -1.03678 -1.02414 -0.59683 -0.59354 -0.59048 -0.58557 -0.58151 -0.56028 -0.55898 -0.55299 -0.53588 -0.51032 -0.50828 -0.45098 -0.44576 -0.44002 -0.43278 -0.42741 -0.41439 -0.40998 -0.40903 -0.40124 -0.39669 -0.38077 -0.37381 -0.35349 -0.35216 -0.35032 -0.33817 -0.01036 0.00999 0.02075 0.02771 0.06253 0.06552 0.07600 0.09135 0.10359 0.11619 0.12217 0.13420 0.13712 0.14095 0.14334 0.14717 0.15571 0.16543 0.16907 0.17337 0.17763 0.18396 0.19047 0.19936 0.20253 0.20830 0.21487 0.22127 0.22212 0.22807 0.24039 0.24777 0.25570 0.26228 0.26985 0.27313 0.27856 0.28718 0.29874 0.30381 0.31740 0.31871 0.32600 0.33453 0.34289 0.34728 0.35903 0.36838 0.38611 0.39692 0.41457 0.43168 0.45328 0.46403 0.47839 0.47911 0.48955 0.49951 0.50995 0.51445 0.52144 0.52520 0.53347 0.54041 0.55811 0.56887 0.59688 0.61267 0.61747 0.63355 0.64304 0.66271 0.66979 0.74782 0.89001 0.89770 0.91258 0.93152 0.94517 0.95163 0.97164 0.97479 0.99487 1.00317 1.01449 1.02635 1.03319 1.04377 1.06237 1.06782 1.08690 1.10380 1.11220 1.14021 1.16745 1.17953 1.21135 1.22573 1.25073 1.27409 1.27790 1.29793 1.31201 1.32732 1.33033 1.35328 1.36012 1.38346 1.38664 1.40139 1.41225 1.42610 1.42825 1.43825 1.44622 1.46607 1.46973 1.47595 1.48228 1.52633 1.53221 1.59369 1.59869 1.60291 1.61489 1.62560 1.64417 1.66135 1.69388 1.70374 1.73755 1.74488 1.79826 1.80476 1.83770 1.86226 1.91565 1.93188 1.94004 1.98164 1.99711 2.00417 2.01354 2.04656 2.06966 2.11339 2.15283 2.17433 2.20887 2.23208 2.23798 2.29048 2.32668 2.36408 2.39321 2.41111 2.49023 2.55120 2.56661 2.57374 2.61516 2.63134 2.64889 2.69884 2.70474 2.71291 2.75776 2.77717 2.79954 2.80883 3.09137 3.10868 3.11559 3.12835 3.15163 3.17933 3.19425 3.19896 3.21530 3.25201 3.26091 3.26892 3.27994 3.29100 3.29544 3.32244 3.47680 3.49583 3.50998 3.64879 3.69005 3.71740 3.76935 3.78229 3.79987 3.80342 3.81509 3.82594 3.83544 3.84409 3.85004 3.85697 3.87172 3.87338 3.90020 3.91121 3.91906 3.94155 3.96251 4.08457 4.20855 4.22947 4.35455 4.64455 4.65196 4.94126 4.95125 4.96314 5.01244 5.10522 5.10619 5.26061 5.31375 5.34977 5.37642 5.52108 5.60633 5.62127 5.63343 5.65321 5.65810 5.76755 5.78805 6.30411 6.31874 6.35645 6.41637 6.45972 6.51521 6.58273 6.63840 6.65293 14.53099 49.83257 49.84187 49.87600 49.87985 49.89802 49.93769 66.82044 66.84020 66.84464 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 0.929638 -0.463956 -0.386178 -0.434527 -0.784452 0.351796 0.548798 0.350906 0.358588 0.344516 -0.571306 0.363365 -0.588434 0.544131 0.515307 0.555938 -0.680526 0.343492 -0.652606 0.343792 -0.674740 0.343351 0.343107 1.00000 -5.28471465e-01 7.05865064e-01 4.36288825e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3432 1.7941 1.1089 2.5006 -6.3886 -43.1003 -52.8613 5.5449 -9.1263 -7.3060 27.7281 -8.9835 -18.7446 5.5449 -9.1263 -7.3060 -30.1353 24.7893 20.6996 -42.4643 0.1143 11.7695 33.1612 -2.7194 -21.9343 -12.3631 -1312.9932 -474.9391 -297.8887 0.7281 -211.2818 6.6972 -15.5197 42.9895 -49.9608 -272.4407 -265.3436 -136.9409 -45.2770 -44.3320 25.6946 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0180662 9.955E-9 1.9E-5 20.8722088,-6.6950587,-14.1771501,-5.7065965,-6.1430113,-3.6618857 C01 [X(B1F3H13O6)] 0.5386565 -0.3494489 0.7453926 0.000017933 0.000021091 -0.000010333 0.000014719 -0.000010780 0.000014710 -0.000016848 -0.000028329 0.000002810 0.000011338 -0.000016732 -0.000014237 0.000007999 0.000007826 0.000012320 -0.000009286 -0.000030258 -0.000004391 -0.000020592 0.000013163 -0.000016301 0.000014702 0.000019986 0.000010814 -0.000048960 -0.000009751 -0.000011413 0.000026105 -0.000018770 0.000026170 0.000017260 -0.000004745 -0.000005409 0.000000200 0.000037933 -0.000000195 -0.000007500 -0.000037463 0.000007876 -0.000024171 -0.000035688 -0.000007605 0.000024968 0.000041376 0.000008878 0.000002948 0.000001047 -0.000003029 -0.000012173 -0.000000204 -0.000018617 -0.000025248 0.000000852 -0.000028687 0.000012696 0.000034666 0.000000486 0.000023327 0.000041000 0.000009228 0.000007249 -0.000021558 0.000015118 -0.000007548 0.000005659 0.000014992 -0.000009121 -0.000010321 -0.000003186 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:.2158,-.149,-.9111;.0729,-1.048,.2014;-1.0321,.0212,-1.5253;.643,1.1106,-.3866;1.2043,-.719,-1.8055;-3.6987,1.1246,-.1725;2.5009,-.9571,-1.2268;1.5552,-1.348,1.4026;-.5947,2.3447,.0231;-2.8196,-1.491,1.5942;3.4009,-1.1734,-.718;4.0009,-.4164,-.8111;-3.278,1.3454,.6741;-2.4926,2.011,.4843;3.1381,-1.2695,.2789;-2.8755,.469,1.0754;-1.3684,2.9091,.2128;-1.1364,3.4221,.9988;2.4982,-1.3934,1.6364;2.6328,-2.2745,2.0111;-2.252,-.714,1.6909;-1.4435,-.912,1.1831;1.2899,-.2154,-2.6256; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization basicity/ CONF14 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:.2158,-.149,-.9111;.0729,-1.048,.2014;-1.0321,.0212,-1.5253;.643,1.1106,-.3866;1.2043,-.719,-1.8055;-3.6987,1.1246,-.1725;2.5009,-.9571,-1.2268;1.5552,-1.348,1.4026;-.5947,2.3447,.0231;-2.8196,-1.491,1.5942;3.4009,-1.1734,-.718;4.0009,-.4164,-.8111;-3.278,1.3454,.6741;-2.4926,2.011,.4843;3.1381,-1.2695,.2789;-2.8755,.469,1.0754;-1.3684,2.9091,.2128;-1.1364,3.4221,.9988;2.4982,-1.3934,1.6364;2.6328,-2.2745,2.0111;-2.252,-.714,1.6909;-1.4435,-.912,1.1831;1.2899,-.2154,-2.6256; Optimization basicity/ CONF14 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/CONF14/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 R23 1 1 1 1 2 4 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 22 9 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4374 1.4013 1.4298 1.4498 1.8116 1.7952 1.4397 0.9662 0.9708 1.0563 0.9726 0.9763 0.9671 0.9705 1.0353 1.0469 1.0446 1.4643 1.5059 1.4721 0.9669 0.9669 0.9751 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 22 9 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.0688 107.2654 107.4164 108.6586 112.6127 111.6497 117.1056 118.9008 115.5383 112.2857 110.3361 108.7114 105.4635 108.7664 108.1537 108.1278 108.2964 106.8485 105.9377 111.037 101.037 105.7027 111.4194 110.8082 105.753 107.2514 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 5 4 13 11 13 2 5 4 13 11 13 2 7 9 14 15 16 22 7 9 14 15 16 22 11 17 17 19 21 21 11 17 17 19 21 21 8 10 1 1 1 9 8 10 1 1 1 9 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 174.4307 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.7134 178.3938 169.9567 179.5427 172.561 178.3126 185.0128 180.3483 177.1091 176.3419 180.3638 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 3 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 4 4 4 5 5 5 5 5 5 21 21 17 17 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 22 22 22 9 9 9 7 23 7 23 7 23 10 16 14 18 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 -37.6764 79.834 -160.0071 -92.8361 24.9419 149.7385 -58.1719 174.0888 -178.2761 53.9846 59.1625 -68.5768 113.4797 -4.698 26.6005 144.3791 -91.9174 24.0279 37.4723 153.4176 7.8884 118.1549 122.6002 -127.1334 -87.2293 157.9345 29.2633 -85.5729 -41.2406 74.373 -158.3734 -42.7598 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00040 0.00070 0.00145 0.00235 0.00242 0.00328 0.00501 0.00728 0.00828 0.00855 0.00924 0.00964 0.01123 0.01272 0.01287 0.01513 0.01757 0.02020 0.02241 0.02324 0.02395 0.02617 0.02657 0.03147 0.03412 0.03929 0.03971 0.04035 0.04296 0.04599 0.04815 0.05503 0.06722 0.06960 0.07308 0.07466 0.07636 0.08037 0.08339 0.08571 0.08815 0.09926 0.10287 0.13980 0.16271 0.23680 0.24150 0.26669 0.30073 0.31284 0.32215 0.34389 0.38318 0.47499 0.48951 0.49206 0.50862 0.50975 0.52088 0.52132 0.52155 0.52274 0.64996 Angle between quadratic step and forces= 68.12 degrees. 1 2 3 0.00236212 0.00000507 0.00000000 0.00000243 0.00000053 0.00000053 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A38 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 2.71631 2.64798 2.70188 2.73971 3.42342 3.39237 2.72064 1.82585 1.83460 1.99607 1.83801 1.84497 1.82746 1.83389 1.95651 1.97833 1.97410 2.76704 2.84567 2.78187 1.82709 1.82722 1.84261 1.90361 1.87213 1.87477 1.89645 1.96546 1.94865 2.04388 2.07521 2.01652 1.95976 1.92573 1.89737 1.84069 1.89833 1.88764 1.88719 1.89013 1.86486 1.84896 1.93796 1.76343 1.84486 1.94464 1.93397 1.84574 1.87189 3.04439 3.01442 3.11356 2.96630 3.13361 3.01176 3.11214 3.22908 3.14767 3.09114 3.07775 3.14794 -0.65758 1.39337 -2.79265 -1.62030 0.43532 2.61343 -1.01529 3.03842 -3.11150 0.94221 1.03258 -1.19689 1.98060 -0.08200 0.46427 2.51989 -1.60426 0.41937 0.65401 2.67764 0.13768 2.06219 2.13978 -2.21890 -1.52244 2.75648 0.51074 -1.49353 -0.71978 1.29805 -2.76414 -0.74630 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 -0.00014 0.00003 0.00094 0.00131 -0.00120 -0.00000 0.00002 0.00048 -0.00001 -0.00005 -0.00001 0.00002 -0.00014 -0.00014 -0.00011 0.00045 0.00064 0.00032 -0.00001 -0.00001 -0.00004 -0.00006 0.00004 -0.00001 0.00004 -0.00009 0.00009 -0.00001 -0.00290 0.00043 0.00010 0.00031 -0.00008 -0.00006 -0.00029 -0.00019 0.00006 -0.00011 -0.00014 -0.00002 0.00063 0.00006 -0.00002 0.00008 0.00052 -0.00003 -0.00034 0.00024 0.00115 -0.00019 -0.00027 -0.00021 0.00047 0.00027 -0.00088 -0.00044 -0.00009 -0.00037 0.00006 -0.00067 -0.00064 -0.00051 -0.00243 -0.00246 -0.00249 0.00087 -0.00005 0.00101 0.00009 0.00096 0.00004 0.00359 0.00309 0.00349 0.00432 -0.00121 -0.00162 -0.00052 -0.00093 0.00097 0.00097 0.00070 0.00070 -0.00113 -0.00143 -0.00131 -0.00160 -0.00096 -0.00087 -0.00068 -0.00058 0.00004 0.00004 -0.00014 0.00003 0.00094 0.00131 -0.00120 -0.00000 0.00002 0.00048 -0.00001 -0.00005 -0.00001 0.00002 -0.00014 -0.00014 -0.00011 0.00045 0.00064 0.00032 -0.00001 -0.00001 -0.00004 -0.00006 0.00004 -0.00001 0.00004 -0.00009 0.00009 -0.00002 -0.00291 0.00043 0.00010 0.00031 -0.00008 -0.00006 -0.00029 -0.00019 0.00006 -0.00011 -0.00014 -0.00002 0.00063 0.00006 -0.00002 0.00008 0.00052 -0.00002 -0.00034 0.00024 0.00115 -0.00019 -0.00027 -0.00021 0.00047 0.00027 -0.00088 -0.00044 -0.00009 -0.00037 0.00006 -0.00067 -0.00064 -0.00051 -0.00242 -0.00246 -0.00249 0.00087 -0.00005 0.00101 0.00009 0.00096 0.00004 0.00359 0.00309 0.00350 0.00432 -0.00121 -0.00162 -0.00052 -0.00093 0.00097 0.00097 0.00070 0.00070 -0.00113 -0.00143 -0.00131 -0.00160 -0.00096 -0.00087 -0.00068 -0.00058 2.71635 2.64802 2.70174 2.73974 3.42436 3.39368 2.71944 1.82585 1.83462 1.99655 1.83800 1.84491 1.82746 1.83390 1.95636 1.97819 1.97399 2.76749 2.84631 2.78219 1.82709 1.82720 1.84256 1.90355 1.87217 1.87476 1.89648 1.96537 1.94875 2.04386 2.07230 2.01696 1.95985 1.92604 1.89729 1.84063 1.89804 1.88745 1.88725 1.89002 1.86472 1.84894 1.93859 1.76349 1.84484 1.94471 1.93449 1.84571 1.87155 3.04463 3.01557 3.11337 2.96604 3.13340 3.01223 3.11242 3.22820 3.14723 3.09104 3.07738 3.14801 -0.65824 1.39273 -2.79316 -1.62272 0.43286 2.61094 -1.01443 3.03837 -3.11050 0.94230 1.03354 -1.19685 1.98419 -0.07891 0.46776 2.52421 -1.60547 0.41774 0.65349 2.67671 0.13865 2.06317 2.14048 -2.21819 -1.52357 2.75505 0.50943 -1.49513 -0.72075 1.29719 -2.76482 -0.74688 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000007 0.006695 0.002363 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.361715e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 685.0209092291 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) -0.0215014513 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.437408 0.000000 1.401251 2.312081 0.000000 1.429772 2.308750 2.299931 0.000000 1.449793 2.327133 2.372265 2.382360 0.000000 4.182238 4.368701 3.187268 4.347060 5.486790 0.000000 2.444246 2.818311 3.678052 2.903971 1.439701 6.624223 0.000000 2.929961 1.931321 4.140224 3.174616 3.287913 6.016536 2.821494 0.000000 2.783482 3.462310 2.826194 1.795163 3.995699 3.340921 4.695351 4.490113 0.000000 4.158257 3.240846 3.900431 4.762549 5.324039 3.276523 6.045729 4.381335 4.704359 0.000000 3.351326 3.454840 4.661552 3.596142 2.492842 7.482159 1.056277 2.816648 5.374973 6.643878 0.000000 3.795817 4.105182 5.102190 3.713075 2.983516 7.878209 1.647781 3.427739 5.425696 7.311560 0.970451 0.000000 4.117413 4.145009 3.411090 4.068793 5.522799 0.970829 6.504706 5.580834 2.936440 3.016969 7.272566 7.634934 0.000000 3.734644 4.002381 3.182870 3.376523 5.134391 1.634565 6.055708 5.339530 1.981395 3.688191 6.805728 7.052256 1.046888 0.000000 3.348360 3.074142 4.723529 3.511892 2.896094 7.257968 1.664576 1.942791 5.202074 6.105204 1.035338 1.631004 6.939832 6.519833 0.000000 3.726143 3.429056 3.219087 3.863843 5.133734 1.632449 6.019919 4.799964 3.134929 2.028228 6.730993 7.185193 1.044648 1.695263 6.310336 0.000000 3.622780 4.211418 3.387346 2.763972 4.884132 2.960267 5.656065 5.299637 0.976314 4.834780 6.346561 6.398113 2.510891 1.464253 6.146036 2.994949 0.000000 4.269528 4.698981 4.236559 3.229345 5.521888 3.635374 6.112339 5.492033 1.551260 5.227494 6.682281 6.663414 3.000784 2.023674 6.387597 3.428066 0.966857 0.000000 3.639724 2.839115 4.945770 3.715417 3.738387 6.929267 2.896262 0.972634 5.112929 5.318890 2.531009 3.033562 6.464706 6.150203 1.505864 5.714892 5.957248 6.066837 0.000000 4.347331 3.366405 5.586461 4.600832 4.361995 7.510737 3.498200 1.545969 5.975470 5.524203 3.041410 3.645410 7.059050 6.853206 2.065440 6.224471 6.790712 6.905365 0.966922 0.000000 3.630391 2.781311 3.517527 4.003339 4.916364 2.990992 5.582317 3.870394 3.857989 0.967052 6.161865 6.741432 2.515567 2.989913 5.599625 1.472101 4.011572 4.339546 4.798874 5.138026 0.000000 2.778663 1.811598 2.894059 3.302795 3.997430 3.327376 4.622541 3.038181 3.559750 1.548529 5.210580 5.819225 2.953052 3.183160 4.683654 1.992287 3.943053 4.348894 3.996803 4.377065 0.975065 0.000000 2.024320 3.188433 2.580397 2.681466 0.966200 5.718422 1.993270 4.192795 4.137813 6.026799 3.002175 3.268372 5.847315 5.379176 3.600426 5.613996 4.988583 5.679377 4.583925 5.248125 5.605936 4.739531 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:-.3905,-.6283,-.564;-.4944,.8054,-.565;.7132,-1.0079,-1.3394;-.1622,-1.0362,.7872;-1.64,-1.1543,-1.0776;3.7532,-.1637,-.8876;-2.8212,-.7703,-.3495;-1.7825,1.6854,.5735;1.5273,-1.246,1.3565;2.0923,2.6391,-1.2353;-3.6481,-.389,.1858;-3.8736,-1.0115,.8952;3.5877,.3014,-.0517;3.1441,-.3732,.6147;-3.3177,.4952,.6111;2.9085,1.073,-.238;2.4859,-1.306,1.5316;2.6056,-1.0317,2.4509;-2.6126,1.7415,1.0774;-3.058,2.5389,.76;1.9303,2.1593,-.4115;1.0535,1.7452,-.5144;-1.6139,-2.1132,-1.1934; 1.2344072 0.5102157 0.4575788 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= 2.93D-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 -784.018066220528 -784.018066221 1 7.814096579673e+02 -3.215600582617e+03 9.651621946372e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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= 11324620800 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= 2.86D+01 9.77D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.60D+00 1.60D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.73D-02 2.07D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 4.26D-05 6.02D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 7.36D-08 2.16D-05. 44 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 8.62D-11 6.88D-07. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 6.33D-14 2.34D-08. 1 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 6.43D-17 1.43D-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 78.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.596 -0.581 80.811 -2.748 -0.349 74.975 76.200 -0.724 76.628 -3.040 -0.521 72.278 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3438.500S Wed Jun 28 19:20:57 2023 -24.66222 -24.65334 -24.64749 -19.19581 -19.19487 -19.15342 -19.15310 -19.15263 -19.13874 -6.86727 -1.20978 -1.16873 -1.16166 -1.09727 -1.09646 -1.04203 -1.04033 -1.03678 -1.02414 -0.59683 -0.59354 -0.59048 -0.58557 -0.58151 -0.56028 -0.55898 -0.55299 -0.53588 -0.51032 -0.50828 -0.45098 -0.44576 -0.44002 -0.43278 -0.42741 -0.41439 -0.40998 -0.40903 -0.40124 -0.39669 -0.38077 -0.37381 -0.35349 -0.35216 -0.35032 -0.33817 -0.01036 0.00999 0.02075 0.02771 0.06253 0.06552 0.07600 0.09135 0.10359 0.11619 0.12217 0.13420 0.13712 0.14095 0.14334 0.14717 0.15571 0.16543 0.16907 0.17337 0.17763 0.18396 0.19047 0.19936 0.20253 0.20830 0.21487 0.22127 0.22212 0.22807 0.24039 0.24777 0.25570 0.26228 0.26985 0.27313 0.27856 0.28718 0.29874 0.30381 0.31740 0.31871 0.32600 0.33453 0.34289 0.34728 0.35903 0.36838 0.38611 0.39692 0.41457 0.43168 0.45328 0.46403 0.47839 0.47911 0.48955 0.49951 0.50995 0.51445 0.52144 0.52520 0.53347 0.54041 0.55811 0.56887 0.59688 0.61267 0.61747 0.63355 0.64304 0.66271 0.66979 0.74782 0.89001 0.89770 0.91258 0.93152 0.94517 0.95163 0.97164 0.97479 0.99487 1.00317 1.01449 1.02635 1.03319 1.04377 1.06237 1.06782 1.08690 1.10380 1.11220 1.14021 1.16745 1.17953 1.21135 1.22573 1.25073 1.27409 1.27790 1.29793 1.31201 1.32732 1.33033 1.35328 1.36012 1.38346 1.38664 1.40139 1.41225 1.42610 1.42825 1.43825 1.44622 1.46607 1.46973 1.47595 1.48228 1.52633 1.53221 1.59370 1.59869 1.60291 1.61489 1.62560 1.64417 1.66135 1.69388 1.70374 1.73755 1.74488 1.79826 1.80476 1.83770 1.86226 1.91565 1.93188 1.94004 1.98164 1.99711 2.00417 2.01354 2.04656 2.06966 2.11339 2.15283 2.17433 2.20887 2.23208 2.23798 2.29048 2.32668 2.36408 2.39321 2.41111 2.49023 2.55120 2.56661 2.57374 2.61516 2.63134 2.64889 2.69884 2.70474 2.71291 2.75776 2.77717 2.79954 2.80883 3.09137 3.10868 3.11559 3.12835 3.15163 3.17933 3.19425 3.19896 3.21530 3.25201 3.26091 3.26892 3.27994 3.29100 3.29544 3.32244 3.47680 3.49583 3.50998 3.64879 3.69005 3.71740 3.76935 3.78229 3.79987 3.80342 3.81509 3.82594 3.83544 3.84409 3.85004 3.85697 3.87172 3.87338 3.90021 3.91121 3.91906 3.94155 3.96251 4.08457 4.20855 4.22947 4.35455 4.64455 4.65196 4.94126 4.95125 4.96314 5.01244 5.10522 5.10620 5.26061 5.31375 5.34977 5.37642 5.52108 5.60633 5.62127 5.63343 5.65321 5.65810 5.76755 5.78805 6.30411 6.31874 6.35645 6.41637 6.45972 6.51521 6.58273 6.63841 6.65293 14.53099 49.83257 49.84187 49.87600 49.87985 49.89802 49.93769 66.82045 66.84020 66.84464 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 0.929636 -0.463955 -0.386178 -0.434527 -0.784451 0.351797 0.548798 0.350905 0.358588 0.344516 -0.571306 0.363365 -0.588435 0.544131 0.515306 0.555938 -0.680525 0.343491 -0.652603 0.343791 -0.674740 0.343351 0.343106 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 0.929636 -0.463955 -0.386178 -0.434527 -0.441344 0.856163 0.863431 0.021554 0.042092 0.013128 1.00000 -5.28472253e-01 7.05864725e-01 4.36289004e-01 8.05956228e+01 -5.81128570e-01 8.08111960e+01 -2.74849849e+00 -3.48788019e-01 7.49754344e+01 -8.5361 -0.0002 0.0008 0.0010 15.5538 20.5506 27.0255 29.6153 45.7003 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -784.0180662 8.826E-9 1.901E-5 0.1716971 0.1899965 -783.8280698 -783.8271256 -783.8939913 20.8722031,-6.6950559,-14.1771472,-5.7065883,-6.1429996,-3.661886 C01 [X(B1F3H13O6)] 0.5386573 -0.3494489 0.7453924 2.3499571 -0.0238153 -0.0525465 -0.1315082 2.3224518 0.0393868 -0.1729567 0.0953105 2.3214939 -0.8266169 -0.014828 0.1144592 -0.0072073 -0.8466139 0.352003 0.111489 0.3656848 -1.1520357 -1.2144509 0.0836401 -0.266893 0.1185545 -0.6054753 0.0317777 -0.2382169 0.0228195 -0.74048 -0.7311972 -0.0496325 -0.0053014 0.0018993 -1.3087357 -0.3050569 0.0084307 -0.311778 -0.7265156 -1.5848671 0.2476849 0.0438552 0.2461976 -0.8517253 -0.1686296 0.1039047 -0.165245 -1.1389315 0.4875358 -0.0106042 0.0565974 -0.0222902 0.3790976 0.0126663 0.0323003 0.0173068 0.4413194 1.5451875 -0.2785476 0.6015028 -0.2501147 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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:.2158,-.149,-.9111;.0729,-1.048,.2014;-1.0321,.0212,-1.5253;.643,1.1106,-.3866;1.2043,-.719,-1.8055;-3.6987,1.1246,-.1725;2.5009,-.9571,-1.2268;1.5552,-1.348,1.4026;-.5947,2.3447,.0231;-2.8196,-1.491,1.5942;3.4009,-1.1734,-.718;4.0009,-.4164,-.8111;-3.278,1.3454,.6741;-2.4926,2.011,.4843;3.1381,-1.2695,.2789;-2.8755,.469,1.0754;-1.3684,2.9091,.2128;-1.1364,3.4221,.9988;2.4982,-1.3934,1.6364;2.6328,-2.2745,2.0111;-2.252,-.714,1.6909;-1.4435,-.912,1.1831;1.2899,-.2154,-2.6256; 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:.2158,-.149,-.9111;.0729,-1.048,.2014;-1.0321,.0212,-1.5253;.643,1.1106,-.3866;1.2043,-.719,-1.8055;-3.6987,1.1246,-.1725;2.5009,-.9571,-1.2268;1.5552,-1.348,1.4026;-.5947,2.3447,.0231;-2.8196,-1.491,1.5942;3.4009,-1.1734,-.718;4.0009,-.4164,-.8111;-3.278,1.3454,.6741;-2.4926,2.011,.4843;3.1381,-1.2695,.2789;-2.8755,.469,1.0754;-1.3684,2.9091,.2128;-1.1364,3.4221,.9988;2.4982,-1.3934,1.6364;2.6328,-2.2745,2.0111;-2.252,-.714,1.6909;-1.4435,-.912,1.1831;1.2899,-.2154,-2.6256; 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/ CONF14 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 46 685.0209092291 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) -0.0215014513 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.437408 0.000000 1.401251 2.312081 0.000000 1.429772 2.308750 2.299931 0.000000 1.449793 2.327133 2.372265 2.382360 0.000000 4.182238 4.368701 3.187268 4.347060 5.486790 0.000000 2.444246 2.818311 3.678052 2.903971 1.439701 6.624223 0.000000 2.929961 1.931321 4.140224 3.174616 3.287913 6.016536 2.821494 0.000000 2.783482 3.462310 2.826194 1.795163 3.995699 3.340921 4.695351 4.490113 0.000000 4.158257 3.240846 3.900431 4.762549 5.324039 3.276523 6.045729 4.381335 4.704359 0.000000 3.351326 3.454840 4.661552 3.596142 2.492842 7.482159 1.056277 2.816648 5.374973 6.643878 0.000000 3.795817 4.105182 5.102190 3.713075 2.983516 7.878209 1.647781 3.427739 5.425696 7.311560 0.970451 0.000000 4.117413 4.145009 3.411090 4.068793 5.522799 0.970829 6.504706 5.580834 2.936440 3.016969 7.272566 7.634934 0.000000 3.734644 4.002381 3.182870 3.376523 5.134391 1.634565 6.055708 5.339530 1.981395 3.688191 6.805728 7.052256 1.046888 0.000000 3.348360 3.074142 4.723529 3.511892 2.896094 7.257968 1.664576 1.942791 5.202074 6.105204 1.035338 1.631004 6.939832 6.519833 0.000000 3.726143 3.429056 3.219087 3.863843 5.133734 1.632449 6.019919 4.799964 3.134929 2.028228 6.730993 7.185193 1.044648 1.695263 6.310336 0.000000 3.622780 4.211418 3.387346 2.763972 4.884132 2.960267 5.656065 5.299637 0.976314 4.834780 6.346561 6.398113 2.510891 1.464253 6.146036 2.994949 0.000000 4.269528 4.698981 4.236559 3.229345 5.521888 3.635374 6.112339 5.492033 1.551260 5.227494 6.682281 6.663414 3.000784 2.023674 6.387597 3.428066 0.966857 0.000000 3.639724 2.839115 4.945770 3.715417 3.738387 6.929267 2.896262 0.972634 5.112929 5.318890 2.531009 3.033562 6.464706 6.150203 1.505864 5.714892 5.957248 6.066837 0.000000 4.347331 3.366405 5.586461 4.600832 4.361995 7.510737 3.498200 1.545969 5.975470 5.524203 3.041410 3.645410 7.059050 6.853206 2.065440 6.224471 6.790712 6.905365 0.966922 0.000000 3.630391 2.781311 3.517527 4.003339 4.916364 2.990992 5.582317 3.870394 3.857989 0.967052 6.161865 6.741432 2.515567 2.989913 5.599625 1.472101 4.011572 4.339546 4.798874 5.138026 0.000000 2.778663 1.811598 2.894059 3.302795 3.997430 3.327376 4.622541 3.038181 3.559750 1.548529 5.210580 5.819225 2.953052 3.183160 4.683654 1.992287 3.943053 4.348894 3.996803 4.377065 0.975065 0.000000 2.024320 3.188433 2.580397 2.681466 0.966200 5.718422 1.993270 4.192795 4.137813 6.026799 3.002175 3.268372 5.847315 5.379176 3.600426 5.613996 4.988583 5.679377 4.583925 5.248125 5.605936 4.739531 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:-.3905,-.6283,-.564;-.4944,.8054,-.565;.7132,-1.0079,-1.3394;-.1622,-1.0362,.7872;-1.64,-1.1543,-1.0776;3.7532,-.1637,-.8876;-2.8212,-.7703,-.3495;-1.7825,1.6854,.5735;1.5273,-1.246,1.3565;2.0923,2.6391,-1.2353;-3.6481,-.389,.1858;-3.8736,-1.0115,.8952;3.5877,.3014,-.0517;3.1441,-.3732,.6147;-3.3177,.4952,.6111;2.9085,1.073,-.238;2.4859,-1.306,1.5316;2.6056,-1.0317,2.4509;-2.6126,1.7415,1.0774;-3.058,2.5389,.76;1.9303,2.1593,-.4115;1.0535,1.7452,-.5144;-1.6139,-2.1132,-1.1934; 1.2344072 0.5102157 0.4575788 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= 2.93D-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 -784.018066220505 -784.018066220509 -0.000000000004 -784.018066221 2 7.814096821815e+02 -3.215600625104e+03 9.651622129102e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT96.900S Wed Jun 28 19:21:10 2023 -24.66222 -24.65334 -24.64749 -19.19581 -19.19487 -19.15342 -19.15310 -19.15263 -19.13874 -6.86727 -1.20978 -1.16873 -1.16166 -1.09727 -1.09646 -1.04203 -1.04033 -1.03678 -1.02414 -0.59683 -0.59354 -0.59048 -0.58557 -0.58151 -0.56028 -0.55898 -0.55299 -0.53588 -0.51032 -0.50828 -0.45098 -0.44576 -0.44002 -0.43278 -0.42741 -0.41439 -0.40998 -0.40903 -0.40124 -0.39669 -0.38077 -0.37381 -0.35349 -0.35216 -0.35032 -0.33817 -0.01036 0.00999 0.02075 0.02771 0.06253 0.06552 0.07600 0.09135 0.10359 0.11619 0.12217 0.13420 0.13712 0.14095 0.14334 0.14717 0.15571 0.16543 0.16907 0.17337 0.17763 0.18396 0.19047 0.19936 0.20253 0.20830 0.21487 0.22127 0.22212 0.22807 0.24039 0.24777 0.25570 0.26228 0.26985 0.27313 0.27856 0.28718 0.29874 0.30381 0.31740 0.31871 0.32600 0.33453 0.34289 0.34728 0.35903 0.36838 0.38611 0.39692 0.41457 0.43168 0.45328 0.46403 0.47839 0.47911 0.48955 0.49951 0.50995 0.51445 0.52144 0.52520 0.53347 0.54041 0.55811 0.56887 0.59688 0.61267 0.61747 0.63355 0.64304 0.66271 0.66979 0.74782 0.89001 0.89770 0.91258 0.93152 0.94517 0.95163 0.97164 0.97479 0.99487 1.00317 1.01449 1.02635 1.03319 1.04377 1.06237 1.06782 1.08690 1.10380 1.11220 1.14021 1.16745 1.17953 1.21135 1.22573 1.25073 1.27409 1.27790 1.29793 1.31201 1.32732 1.33033 1.35328 1.36012 1.38346 1.38664 1.40139 1.41225 1.42610 1.42825 1.43825 1.44622 1.46607 1.46973 1.47595 1.48228 1.52633 1.53221 1.59369 1.59869 1.60291 1.61489 1.62560 1.64417 1.66135 1.69388 1.70374 1.73755 1.74488 1.79826 1.80476 1.83770 1.86226 1.91565 1.93188 1.94004 1.98164 1.99711 2.00417 2.01354 2.04656 2.06966 2.11339 2.15283 2.17433 2.20887 2.23208 2.23798 2.29048 2.32668 2.36408 2.39321 2.41111 2.49023 2.55120 2.56661 2.57374 2.61516 2.63134 2.64889 2.69884 2.70474 2.71291 2.75776 2.77717 2.79954 2.80883 3.09137 3.10868 3.11559 3.12835 3.15163 3.17933 3.19425 3.19896 3.21530 3.25201 3.26091 3.26892 3.27994 3.29100 3.29544 3.32244 3.47680 3.49583 3.50998 3.64879 3.69005 3.71740 3.76935 3.78229 3.79987 3.80342 3.81509 3.82594 3.83544 3.84409 3.85004 3.85697 3.87172 3.87338 3.90020 3.91121 3.91906 3.94155 3.96251 4.08457 4.20855 4.22947 4.35455 4.64455 4.65196 4.94126 4.95125 4.96314 5.01244 5.10522 5.10620 5.26061 5.31375 5.34977 5.37642 5.52108 5.60633 5.62127 5.63343 5.65321 5.65810 5.76755 5.78805 6.30411 6.31874 6.35645 6.41637 6.45972 6.51521 6.58273 6.63841 6.65293 14.53099 49.83257 49.84187 49.87600 49.87985 49.89802 49.93769 66.82044 66.84020 66.84464 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 0.929637 -0.463956 -0.386178 -0.434527 -0.784452 0.351797 0.548798 0.350905 0.358588 0.344516 -0.571306 0.363365 -0.588434 0.544131 0.515307 0.555938 -0.680525 0.343491 -0.652605 0.343791 -0.674740 0.343351 0.343107 1.00000 -1.3432 1.7941 1.1089 2.5006 -6.3886 -43.1003 -52.8613 5.5449 -9.1263 -7.3060 27.7281 -8.9835 -18.7446 5.5449 -9.1263 -7.3060 -30.1352 24.7893 20.6995 -42.4643 0.1143 11.7695 33.1612 -2.7194 -21.9343 -12.3631 -1312.9936 -474.9393 -297.8888 0.7282 -211.2819 6.6973 -15.5197 42.9895 -49.9608 -272.4408 -265.3436 -136.9410 -45.2770 -44.3320 25.6946 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 28-Jun-2023 0 Wavefunction basicity/CONF14 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0180662 RMSD=8.357e-09 Dipole=0.5386566,-0.349449,0.7453924 Quadrupole=20.8722064,-6.6950579,-14.1771485,-5.7065927,-6.1430075,-3.6618853 PG=C01 [X(B1F3H13O6)] 0 0.2157910095 -0.1489769189 -0.9110809619 0 0.0729391438 -1.0479823607 0.2013601877 0 -1.0321050257 0.0211909416 -1.5253309072 0 0.6430255474 1.1106380241 -0.3865921455 0 1.2042628947 -0.7189570569 -1.805477388 0 -3.6987366873 1.1246307765 -0.1724918186 0 2.500876973 -0.9570737082 -1.2268319534 0 1.5552013021 -1.3480343233 1.4025555082 0 -0.5947019975 2.3446651464 0.0230617472 0 -2.8196050158 -1.4909991204 1.5942027207 0 3.4008597811 -1.1733917606 -0.7179514911 0 4.0008585267 -0.4163536994 -0.8110681005 0 -3.27804717 1.3454423369 0.6741314586 0 -2.4925602738 2.0109766532 0.4842672984 0 3.1381086512 -1.2695106756 0.2788674321 0 -2.875505576 0.4689620381 1.0754185198 0 -1.3684053551 2.9090916968 0.2127846719 0 -1.1364079387 3.4221463668 0.9987642205 0 2.4982222257 -1.3933943558 1.6363740105 0 2.6328339937 -2.2745211561 2.0111189687 0 -2.2520079087 -0.714037816 1.6909206668 0 -1.4435034189 -0.9119738069 1.1830880564 0 1.289914876 -0.2154311436 -2.6256400963 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:.2158,-.149,-.9111;.0729,-1.048,.2014;-1.0321,.0212,-1.5253;.643,1.1106,-.3866;1.2043,-.719,-1.8055;-3.6987,1.1246,-.1725;2.5009,-.9571,-1.2268;1.5552,-1.348,1.4026;-.5947,2.3447,.0231;-2.8196,-1.491,1.5942;3.4009,-1.1734,-.718;4.0009,-.4164,-.8111;-3.278,1.3454,.6741;-2.4926,2.011,.4843;3.1381,-1.2695,.2789;-2.8755,.469,1.0754;-1.3684,2.9091,.2128;-1.1364,3.4221,.9988;2.4982,-1.3934,1.6364;2.6328,-2.2745,2.0111;-2.252,-.714,1.6909;-1.4435,-.912,1.1831;1.2899,-.2154,-2.6256; 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/ CONF14 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 46 685.0209092291 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) -0.0215014513 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.437408 0.000000 1.401251 2.312081 0.000000 1.429772 2.308750 2.299931 0.000000 1.449793 2.327133 2.372265 2.382360 0.000000 4.182238 4.368701 3.187268 4.347060 5.486790 0.000000 2.444246 2.818311 3.678052 2.903971 1.439701 6.624223 0.000000 2.929961 1.931321 4.140224 3.174616 3.287913 6.016536 2.821494 0.000000 2.783482 3.462310 2.826194 1.795163 3.995699 3.340921 4.695351 4.490113 0.000000 4.158257 3.240846 3.900431 4.762549 5.324039 3.276523 6.045729 4.381335 4.704359 0.000000 3.351326 3.454840 4.661552 3.596142 2.492842 7.482159 1.056277 2.816648 5.374973 6.643878 0.000000 3.795817 4.105182 5.102190 3.713075 2.983516 7.878209 1.647781 3.427739 5.425696 7.311560 0.970451 0.000000 4.117413 4.145009 3.411090 4.068793 5.522799 0.970829 6.504706 5.580834 2.936440 3.016969 7.272566 7.634934 0.000000 3.734644 4.002381 3.182870 3.376523 5.134391 1.634565 6.055708 5.339530 1.981395 3.688191 6.805728 7.052256 1.046888 0.000000 3.348360 3.074142 4.723529 3.511892 2.896094 7.257968 1.664576 1.942791 5.202074 6.105204 1.035338 1.631004 6.939832 6.519833 0.000000 3.726143 3.429056 3.219087 3.863843 5.133734 1.632449 6.019919 4.799964 3.134929 2.028228 6.730993 7.185193 1.044648 1.695263 6.310336 0.000000 3.622780 4.211418 3.387346 2.763972 4.884132 2.960267 5.656065 5.299637 0.976314 4.834780 6.346561 6.398113 2.510891 1.464253 6.146036 2.994949 0.000000 4.269528 4.698981 4.236559 3.229345 5.521888 3.635374 6.112339 5.492033 1.551260 5.227494 6.682281 6.663414 3.000784 2.023674 6.387597 3.428066 0.966857 0.000000 3.639724 2.839115 4.945770 3.715417 3.738387 6.929267 2.896262 0.972634 5.112929 5.318890 2.531009 3.033562 6.464706 6.150203 1.505864 5.714892 5.957248 6.066837 0.000000 4.347331 3.366405 5.586461 4.600832 4.361995 7.510737 3.498200 1.545969 5.975470 5.524203 3.041410 3.645410 7.059050 6.853206 2.065440 6.224471 6.790712 6.905365 0.966922 0.000000 3.630391 2.781311 3.517527 4.003339 4.916364 2.990992 5.582317 3.870394 3.857989 0.967052 6.161865 6.741432 2.515567 2.989913 5.599625 1.472101 4.011572 4.339546 4.798874 5.138026 0.000000 2.778663 1.811598 2.894059 3.302795 3.997430 3.327376 4.622541 3.038181 3.559750 1.548529 5.210580 5.819225 2.953052 3.183160 4.683654 1.992287 3.943053 4.348894 3.996803 4.377065 0.975065 0.000000 2.024320 3.188433 2.580397 2.681466 0.966200 5.718422 1.993270 4.192795 4.137813 6.026799 3.002175 3.268372 5.847315 5.379176 3.600426 5.613996 4.988583 5.679377 4.583925 5.248125 5.605936 4.739531 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:-.3905,-.6283,-.564;-.4944,.8054,-.565;.7132,-1.0079,-1.3394;-.1622,-1.0362,.7872;-1.64,-1.1543,-1.0776;3.7532,-.1637,-.8876;-2.8212,-.7703,-.3495;-1.7825,1.6854,.5735;1.5273,-1.246,1.3565;2.0923,2.6391,-1.2353;-3.6481,-.389,.1858;-3.8736,-1.0115,.8952;3.5877,.3014,-.0517;3.1441,-.3732,.6147;-3.3177,.4952,.6111;2.9085,1.073,-.238;2.4859,-1.306,1.5316;2.6056,-1.0317,2.4509;-2.6126,1.7415,1.0774;-3.058,2.5389,.76;1.9303,2.1593,-.4115;1.0535,1.7452,-.5144;-1.6139,-2.1132,-1.1934; 1.2344072 0.5102157 0.4575788 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= 2.93D-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 -784.018066220505 -784.018066220492 0.000000000013 -784.018066220 2 7.814096821815e+02 -3.215600625104e+03 9.651622129102e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT1166.100S Wed Jun 28 19:23:56 2023 -24.66222 -24.65334 -24.64749 -19.19581 -19.19487 -19.15342 -19.15310 -19.15263 -19.13874 -6.86727 -1.20978 -1.16873 -1.16166 -1.09727 -1.09646 -1.04203 -1.04033 -1.03678 -1.02414 -0.59683 -0.59354 -0.59048 -0.58557 -0.58151 -0.56028 -0.55898 -0.55299 -0.53588 -0.51032 -0.50828 -0.45098 -0.44576 -0.44002 -0.43278 -0.42741 -0.41439 -0.40998 -0.40903 -0.40124 -0.39669 -0.38077 -0.37381 -0.35349 -0.35216 -0.35032 -0.33817 -0.01036 0.00999 0.02075 0.02771 0.06253 0.06552 0.07600 0.09135 0.10359 0.11619 0.12217 0.13420 0.13712 0.14095 0.14334 0.14717 0.15571 0.16543 0.16907 0.17337 0.17763 0.18396 0.19047 0.19936 0.20253 0.20830 0.21487 0.22127 0.22212 0.22807 0.24039 0.24777 0.25570 0.26228 0.26985 0.27313 0.27856 0.28718 0.29874 0.30381 0.31740 0.31871 0.32600 0.33453 0.34289 0.34728 0.35903 0.36838 0.38611 0.39692 0.41457 0.43168 0.45328 0.46403 0.47839 0.47911 0.48955 0.49951 0.50995 0.51445 0.52144 0.52520 0.53347 0.54041 0.55811 0.56887 0.59688 0.61267 0.61747 0.63355 0.64304 0.66271 0.66979 0.74782 0.89001 0.89770 0.91258 0.93152 0.94517 0.95163 0.97164 0.97479 0.99487 1.00317 1.01449 1.02635 1.03319 1.04377 1.06237 1.06782 1.08690 1.10380 1.11220 1.14021 1.16745 1.17953 1.21135 1.22573 1.25073 1.27409 1.27790 1.29793 1.31201 1.32732 1.33033 1.35328 1.36012 1.38346 1.38664 1.40139 1.41225 1.42610 1.42825 1.43825 1.44622 1.46607 1.46973 1.47595 1.48228 1.52633 1.53221 1.59369 1.59869 1.60291 1.61489 1.62560 1.64417 1.66135 1.69388 1.70374 1.73755 1.74488 1.79826 1.80476 1.83770 1.86226 1.91565 1.93188 1.94004 1.98164 1.99711 2.00417 2.01354 2.04656 2.06966 2.11339 2.15283 2.17433 2.20887 2.23208 2.23798 2.29048 2.32668 2.36408 2.39321 2.41111 2.49023 2.55120 2.56661 2.57374 2.61516 2.63134 2.64889 2.69884 2.70474 2.71291 2.75776 2.77717 2.79954 2.80883 3.09137 3.10868 3.11559 3.12835 3.15163 3.17933 3.19425 3.19896 3.21530 3.25201 3.26091 3.26892 3.27994 3.29100 3.29544 3.32244 3.47680 3.49583 3.50998 3.64879 3.69005 3.71740 3.76935 3.78229 3.79987 3.80342 3.81509 3.82594 3.83544 3.84409 3.85004 3.85697 3.87172 3.87338 3.90020 3.91121 3.91906 3.94155 3.96251 4.08457 4.20855 4.22947 4.35455 4.64455 4.65196 4.94126 4.95125 4.96314 5.01244 5.10522 5.10620 5.26061 5.31375 5.34977 5.37642 5.52108 5.60633 5.62127 5.63343 5.65321 5.65810 5.76755 5.78805 6.30411 6.31874 6.35645 6.41637 6.45972 6.51521 6.58273 6.63841 6.65293 14.53099 49.83257 49.84187 49.87600 49.87985 49.89802 49.93769 66.82044 66.84020 66.84464 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 0.929637 -0.463956 -0.386178 -0.434527 -0.784452 0.351797 0.548798 0.350905 0.358588 0.344516 -0.571306 0.363365 -0.588434 0.544131 0.515307 0.555938 -0.680525 0.343491 -0.652605 0.343791 -0.674740 0.343351 0.343107 1.00000 -1.3432 1.7941 1.1089 2.5006 -6.3886 -43.1003 -52.8613 5.5449 -9.1263 -7.3060 27.7281 -8.9835 -18.7446 5.5449 -9.1263 -7.3060 -30.1352 24.7893 20.6995 -42.4643 0.1143 11.7695 33.1612 -2.7194 -21.9343 -12.3631 -1312.9936 -474.9393 -297.8888 0.7282 -211.2819 6.6973 -15.5197 42.9895 -49.9608 -272.4408 -265.3436 -136.9410 -45.2770 -44.3320 25.6946 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF14 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0180662 RMSD=8.357e-09 Dipole=0.5386566,-0.349449,0.7453924 Quadrupole=20.8722064,-6.6950579,-14.1771485,-5.7065927,-6.1430075,-3.6618853 PG=C01 [X(B1F3H13O6)] 0 0.2157910095 -0.1489769189 -0.9110809619 0 0.0729391438 -1.0479823607 0.2013601877 0 -1.0321050257 0.0211909416 -1.5253309072 0 0.6430255474 1.1106380241 -0.3865921455 0 1.2042628947 -0.7189570569 -1.805477388 0 -3.6987366873 1.1246307765 -0.1724918186 0 2.500876973 -0.9570737082 -1.2268319534 0 1.5552013021 -1.3480343233 1.4025555082 0 -0.5947019975 2.3446651464 0.0230617472 0 -2.8196050158 -1.4909991204 1.5942027207 0 3.4008597811 -1.1733917606 -0.7179514911 0 4.0008585267 -0.4163536994 -0.8110681005 0 -3.27804717 1.3454423369 0.6741314586 0 -2.4925602738 2.0109766532 0.4842672984 0 3.1381086512 -1.2695106756 0.2788674321 0 -2.875505576 0.4689620381 1.0754185198 0 -1.3684053551 2.9090916968 0.2127846719 0 -1.1364079387 3.4221463668 0.9987642205 0 2.4982222257 -1.3933943558 1.6363740105 0 2.6328339937 -2.2745211561 2.0111189687 0 -2.2520079087 -0.714037816 1.6909206668 0 -1.4435034189 -0.9119738069 1.1830880564 0 1.289914876 -0.2154311436 -2.6256400963 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:.2158,-.149,-.9111;.0729,-1.048,.2014;-1.0321,.0212,-1.5253;.643,1.1106,-.3866;1.2043,-.719,-1.8055;-3.6987,1.1246,-.1725;2.5009,-.9571,-1.2268;1.5552,-1.348,1.4026;-.5947,2.3447,.0231;-2.8196,-1.491,1.5942;3.4009,-1.1734,-.718;4.0009,-.4164,-.8111;-3.278,1.3454,.6741;-2.4926,2.011,.4843;3.1381,-1.2695,.2789;-2.8755,.469,1.0754;-1.3684,2.9091,.2128;-1.1364,3.4221,.9988;2.4982,-1.3934,1.6364;2.6328,-2.2745,2.0111;-2.252,-.714,1.6909;-1.4435,-.912,1.1831;1.2899,-.2154,-2.6256; 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/ CONF14 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 46 685.0209092291 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) -0.0215014513 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.437408 0.000000 1.401251 2.312081 0.000000 1.429772 2.308750 2.299931 0.000000 1.449793 2.327133 2.372265 2.382360 0.000000 4.182238 4.368701 3.187268 4.347060 5.486790 0.000000 2.444246 2.818311 3.678052 2.903971 1.439701 6.624223 0.000000 2.929961 1.931321 4.140224 3.174616 3.287913 6.016536 2.821494 0.000000 2.783482 3.462310 2.826194 1.795163 3.995699 3.340921 4.695351 4.490113 0.000000 4.158257 3.240846 3.900431 4.762549 5.324039 3.276523 6.045729 4.381335 4.704359 0.000000 3.351326 3.454840 4.661552 3.596142 2.492842 7.482159 1.056277 2.816648 5.374973 6.643878 0.000000 3.795817 4.105182 5.102190 3.713075 2.983516 7.878209 1.647781 3.427739 5.425696 7.311560 0.970451 0.000000 4.117413 4.145009 3.411090 4.068793 5.522799 0.970829 6.504706 5.580834 2.936440 3.016969 7.272566 7.634934 0.000000 3.734644 4.002381 3.182870 3.376523 5.134391 1.634565 6.055708 5.339530 1.981395 3.688191 6.805728 7.052256 1.046888 0.000000 3.348360 3.074142 4.723529 3.511892 2.896094 7.257968 1.664576 1.942791 5.202074 6.105204 1.035338 1.631004 6.939832 6.519833 0.000000 3.726143 3.429056 3.219087 3.863843 5.133734 1.632449 6.019919 4.799964 3.134929 2.028228 6.730993 7.185193 1.044648 1.695263 6.310336 0.000000 3.622780 4.211418 3.387346 2.763972 4.884132 2.960267 5.656065 5.299637 0.976314 4.834780 6.346561 6.398113 2.510891 1.464253 6.146036 2.994949 0.000000 4.269528 4.698981 4.236559 3.229345 5.521888 3.635374 6.112339 5.492033 1.551260 5.227494 6.682281 6.663414 3.000784 2.023674 6.387597 3.428066 0.966857 0.000000 3.639724 2.839115 4.945770 3.715417 3.738387 6.929267 2.896262 0.972634 5.112929 5.318890 2.531009 3.033562 6.464706 6.150203 1.505864 5.714892 5.957248 6.066837 0.000000 4.347331 3.366405 5.586461 4.600832 4.361995 7.510737 3.498200 1.545969 5.975470 5.524203 3.041410 3.645410 7.059050 6.853206 2.065440 6.224471 6.790712 6.905365 0.966922 0.000000 3.630391 2.781311 3.517527 4.003339 4.916364 2.990992 5.582317 3.870394 3.857989 0.967052 6.161865 6.741432 2.515567 2.989913 5.599625 1.472101 4.011572 4.339546 4.798874 5.138026 0.000000 2.778663 1.811598 2.894059 3.302795 3.997430 3.327376 4.622541 3.038181 3.559750 1.548529 5.210580 5.819225 2.953052 3.183160 4.683654 1.992287 3.943053 4.348894 3.996803 4.377065 0.975065 0.000000 2.024320 3.188433 2.580397 2.681466 0.966200 5.718422 1.993270 4.192795 4.137813 6.026799 3.002175 3.268372 5.847315 5.379176 3.600426 5.613996 4.988583 5.679377 4.583925 5.248125 5.605936 4.739531 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:-.3905,-.6283,-.564;-.4944,.8054,-.565;.7132,-1.0079,-1.3394;-.1622,-1.0362,.7872;-1.64,-1.1543,-1.0776;3.7532,-.1637,-.8876;-2.8212,-.7703,-.3495;-1.7825,1.6854,.5735;1.5273,-1.246,1.3565;2.0923,2.6391,-1.2353;-3.6481,-.389,.1858;-3.8736,-1.0115,.8952;3.5877,.3014,-.0517;3.1441,-.3732,.6147;-3.3177,.4952,.6111;2.9085,1.073,-.238;2.4859,-1.306,1.5316;2.6056,-1.0317,2.4509;-2.6126,1.7415,1.0774;-3.058,2.5389,.76;1.9303,2.1593,-.4115;1.0535,1.7452,-.5144;-1.6139,-2.1132,-1.1934; 1.2344072 0.5102157 0.4575788 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 507 RedAO= T EigKep= 5.37D-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 -784.023069899962 -784.056476896884 -0.033406996922 -784.056623641448 -0.000146744564 -784.056773987652 -0.000150346204 -784.056781440065 -0.000007452413 -784.056782220902 -0.000000780837 -784.056782238755 -0.000000017853 -784.056782246204 -0.000000007450 -784.056782246234 -0.000000000029 -784.056782246 9 7.812950359669e+02 -3.215810828108e+03 9.654483461036e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967814 LenY= 11323645758 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. PT1044.300S Wed Jun 28 19:26:08 2023 -24.66043 -24.65140 -24.64543 -19.19525 -19.19438 -19.15323 -19.15289 -19.15232 -19.13704 -6.85712 -1.20610 -1.16587 -1.15851 -1.09612 -1.09547 -1.04091 -1.03918 -1.03558 -1.02159 -0.59530 -0.59084 -0.58903 -0.58460 -0.58021 -0.55889 -0.55758 -0.55154 -0.53284 -0.50739 -0.50537 -0.45024 -0.44543 -0.43887 -0.43232 -0.42625 -0.41418 -0.40950 -0.40912 -0.40049 -0.39600 -0.37996 -0.37274 -0.35372 -0.35237 -0.35046 -0.33763 -0.01118 0.00970 0.01977 0.02668 0.06045 0.06364 0.07426 0.08947 0.10151 0.11409 0.11826 0.13121 0.13381 0.13691 0.13961 0.14607 0.15376 0.16173 0.16679 0.16751 0.17402 0.17853 0.18671 0.19112 0.19978 0.20606 0.20838 0.21318 0.21836 0.22237 0.23185 0.24415 0.24959 0.25672 0.25778 0.26667 0.27167 0.27311 0.29036 0.29786 0.30153 0.30955 0.31196 0.32450 0.32991 0.33986 0.34429 0.35159 0.36995 0.37332 0.39519 0.40740 0.42208 0.43341 0.43973 0.44628 0.45626 0.46057 0.47984 0.48721 0.48938 0.49175 0.49903 0.51269 0.52085 0.52472 0.52974 0.54093 0.55152 0.56561 0.57900 0.58200 0.59664 0.61795 0.62393 0.63259 0.63877 0.64956 0.66178 0.67722 0.68663 0.68953 0.70838 0.71449 0.72193 0.74061 0.76426 0.78374 0.79260 0.79691 0.80708 0.80972 0.82395 0.83148 0.84506 0.84749 0.85512 0.86315 0.88679 0.89983 0.90334 0.93282 0.94187 0.94874 0.94954 0.95631 0.97193 0.98269 0.99944 1.01285 1.02363 1.03507 1.03671 1.04933 1.05501 1.06442 1.06941 1.07576 1.09636 1.09943 1.10349 1.11249 1.12583 1.13036 1.14524 1.15615 1.16800 1.17111 1.17811 1.19109 1.20255 1.21632 1.23077 1.24021 1.25212 1.25772 1.26505 1.27155 1.28668 1.29634 1.30753 1.31525 1.32314 1.33439 1.34484 1.35606 1.36910 1.39294 1.39488 1.39964 1.40652 1.40911 1.42145 1.43658 1.44685 1.46226 1.48517 1.49614 1.51749 1.52780 1.53438 1.54801 1.55188 1.56039 1.57339 1.57694 1.59645 1.59804 1.61215 1.62465 1.63409 1.65191 1.66944 1.67682 1.69399 1.72215 1.72760 1.73859 1.75056 1.77091 1.78581 1.79099 1.80471 1.83145 1.85063 1.86562 1.87914 1.90828 1.96252 1.97353 1.99053 2.01437 2.05658 2.09455 2.16641 2.19191 2.22623 2.24940 2.28073 2.29181 2.31321 2.33967 2.37474 2.38102 2.50395 2.56801 2.59303 2.65322 2.66319 2.68448 2.72937 2.73979 2.74614 2.76213 2.77592 2.78359 2.81105 2.83295 2.84207 2.90280 2.90554 2.92704 2.98203 2.99675 3.05118 3.10758 3.12461 3.15221 3.16718 3.17840 3.20254 3.21433 3.24419 3.25792 3.27821 3.29574 3.31290 3.32932 3.33717 3.36751 3.36842 3.38926 3.40434 3.41273 3.42463 3.43657 3.45455 3.46281 3.48013 3.48497 3.52061 3.52960 3.53358 3.55857 3.61242 3.71632 3.73402 3.74076 3.75422 3.78340 3.81465 3.87707 3.88210 3.90108 4.00278 4.00807 4.01379 4.08181 4.09268 4.10291 4.10458 4.11359 4.13669 4.15506 4.16467 4.22780 4.27989 4.28787 4.29123 4.31301 4.32202 4.35622 4.36678 4.51103 4.53410 4.59696 4.61214 4.62466 4.64995 4.65398 4.66316 4.68072 4.69860 4.73030 4.74927 4.77330 4.77693 4.79678 4.81689 4.83450 4.85359 4.86200 4.87679 4.90387 4.92342 4.93510 4.94905 4.95448 4.96945 4.99293 5.02293 5.04863 5.05756 5.07812 5.08564 5.09081 5.10338 5.11512 5.12692 5.14715 5.15054 5.17713 5.18852 5.19521 5.21158 5.22260 5.25386 5.27164 5.27640 5.28451 5.29337 5.30000 5.31546 5.36274 5.39268 5.41295 5.42290 5.44087 5.45445 5.46335 5.47996 5.48885 5.52962 5.56620 5.57290 5.57412 5.61001 5.62595 5.63718 5.66515 5.68828 5.69214 5.71811 5.73296 5.73885 5.74248 5.74751 5.80574 5.82324 5.88849 5.91121 5.93453 6.13732 6.42464 6.44189 6.47224 6.52168 6.57999 6.60425 6.64521 6.64729 6.65035 6.66838 6.67531 6.68523 6.70372 6.71192 6.73286 6.76821 6.77780 6.78828 6.82625 6.84724 6.89824 6.92699 6.94219 6.96962 6.99259 7.00567 7.01016 7.02907 7.06509 7.08129 7.08653 7.10498 7.13165 7.16602 7.22040 7.31942 7.36330 7.38458 7.44259 7.47115 7.65292 8.04037 8.07296 14.35314 14.35726 14.37643 14.38313 14.38661 14.39240 14.39525 14.39779 14.40124 14.41732 14.41947 14.42216 14.43196 14.43365 14.45878 14.46526 14.47440 14.53074 14.65452 14.65640 14.66246 14.67986 14.79375 14.81115 14.90688 14.91498 14.96698 15.04155 15.04321 15.04778 16.01473 19.33953 19.34619 19.34881 19.37127 19.38938 19.40045 19.40842 19.43261 19.46571 19.51225 19.53359 19.55787 19.56904 19.62859 19.64444 49.95145 49.95750 50.01658 50.03005 50.04909 50.16045 66.98054 67.05756 67.06465 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 1.265687 -0.504182 -0.450557 -0.454358 -1.042202 0.301468 0.706053 0.407419 0.409837 0.312388 -0.683175 0.309519 -0.689096 0.676981 0.637707 0.694335 -0.752757 0.310844 -0.722047 0.304308 -0.768203 0.422111 0.307919 1.00000 -1.2688 1.8391 1.2174 2.5444 -5.0204 -42.8047 -52.5294 5.4559 -8.9172 -7.0810 28.4311 -9.3532 -19.0779 5.4559 -8.9172 -7.0810 -28.4687 24.6081 20.7803 -40.7801 0.5062 12.6583 32.1877 -2.4271 -20.9936 -12.5235 -1280.7253 -473.5480 -296.9029 1.0899 -206.1406 7.1797 -15.0551 41.7119 -48.5354 -269.0874 -263.0072 -136.3534 -44.1664 -43.4729 24.3152 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF14 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0567822 RMSD=7.039e-09 Dipole=0.52741,-0.3184527,0.7890039 Quadrupole=21.0806463,-6.8233282,-14.2573182,-6.1610425,-6.2223197,-3.5369578 PG=C01 [X(B1F3H13O6)] 0 0.2157910095 -0.1489769189 -0.9110809619 0 0.0729391438 -1.0479823607 0.2013601877 0 -1.0321050257 0.0211909416 -1.5253309072 0 0.6430255474 1.1106380241 -0.3865921455 0 1.2042628947 -0.7189570569 -1.805477388 0 -3.6987366873 1.1246307765 -0.1724918186 0 2.500876973 -0.9570737082 -1.2268319534 0 1.5552013021 -1.3480343233 1.4025555082 0 -0.5947019975 2.3446651464 0.0230617472 0 -2.8196050158 -1.4909991204 1.5942027207 0 3.4008597811 -1.1733917606 -0.7179514911 0 4.0008585267 -0.4163536994 -0.8110681005 0 -3.27804717 1.3454423369 0.6741314586 0 -2.4925602738 2.0109766532 0.4842672984 0 3.1381086512 -1.2695106756 0.2788674321 0 -2.875505576 0.4689620381 1.0754185198 0 -1.3684053551 2.9090916968 0.2127846719 0 -1.1364079387 3.4221463668 0.9987642205 0 2.4982222257 -1.3933943558 1.6363740105 0 2.6328339937 -2.2745211561 2.0111189687 0 -2.2520079087 -0.714037816 1.6909206668 0 -1.4435034189 -0.9119738069 1.1830880564 0 1.289914876 -0.2154311436 -2.6256400963