Gaussian 16 GINC-DEPAZ10 LAMSABHI Optimization basicity/ CONF115 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:.5936,.011,-1.1065;.3821,-1.4155,-1.1373;.7362,.3963,.229;1.7614,.279,-1.8143;-.5475,.7015,-1.6663;-1.7747,1.041,-.9032;1.336,-2.3698,-.2992;2.3089,-.5066,1.7661;-3.4068,4.1816,-.5503;-1.357,-.1256,1.8923;1.9455,-2.9005,.284;2.6704,-3.2215,-.2757;-2.6074,1.2997,-.3536;-2.6133,2.3167,-.2483;2.3561,-2.2118,1.0303;-2.4974,.8752,.5699;-2.6211,3.8393,-.1082;-1.883,4.1837,-.6247;2.7813,-1.3318,1.9474;3.7126,-1.13,1.7839;-2.2691,.1877,1.9193;-2.2673,.8722,2.599;-.746,.4449,-2.5737; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141957/Gau-29378.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141957/" 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/ CONF115 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4424 1.3973 1.3916 1.4465 1.5885 1.4845 0.9636 1.0308 0.9966 0.968 0.9643 0.9647 0.9704 1.0953 1.0225 1.0224 1.5291 1.3403 1.5315 0.9645 0.9668 0.9647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 107.9425 107.6194 110.3717 110.3288 108.5919 111.9131 119.658 124.2202 113.5678 112.0031 107.1833 107.0452 108.723 108.0134 106.8899 108.7032 108.395 104.5567 107.613 106.063 105.0984 109.0834 105.1962 104.3846 107.6088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 2 13 11 13 5 2 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 10 8 22 1 1 10 8 22 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.3078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.8637 180.6434 177.4273 176.856 178.0457 179.5099 179.8786 177.3416 181.0763 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 3 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -48.0779 70.9988 -166.6149 84.087 -58.1928 -34.0525 -176.3322 -156.0844 61.6358 -95.3414 20.4268 110.2841 -5.9335 -106.2551 137.5273 4.2148 -108.4519 119.7474 7.0807 116.7534 4.3445 -127.5323 120.0588 10.1649 120.8875 -105.8214 4.9012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 658.2189320001 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= 2.62D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 63 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00122 0.00169 0.00282 0.00407 0.00652 0.00907 0.01036 0.01755 0.02032 0.02380 0.02564 0.02872 0.03087 0.03177 0.03609 0.03776 0.04095 0.04457 0.05248 0.05614 0.05851 0.06423 0.06883 0.07193 0.07837 0.08733 0.09311 0.10658 0.10984 0.11169 0.12023 0.12223 0.12944 0.13667 0.14843 0.15300 0.15600 0.16106 0.16523 0.17812 0.18033 0.23610 0.27056 0.30610 0.31436 0.36456 0.38200 0.40808 0.42965 0.43710 0.45725 0.50069 0.53252 0.53788 0.54332 0.54410 0.54574 0.55512 0.55989 0.58152 0.61593 0.83277 -1.95274879e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.73992 2.70306 2.64791 2.72059 3.10371 2.90324 1.82466 1.93786 1.87740 1.84071 1.82745 1.83473 1.83618 2.05334 1.92142 1.92370 2.95928 2.59488 2.97651 1.82720 1.82910 1.82681 1.86688 1.88040 1.93794 1.91069 1.88242 1.98217 2.08866 1.99072 1.95938 1.94306 1.88433 1.85257 1.91283 1.90516 1.84313 1.90857 1.92920 1.83476 1.94216 1.79551 1.85335 1.94559 1.75127 1.83922 1.95143 3.03003 2.96035 3.13061 3.03907 2.97057 3.15476 3.07595 3.18727 3.07276 3.17294 -0.73721 1.31557 -2.78687 1.08606 -1.14485 -0.95409 3.09818 -3.07487 0.97740 -1.78753 0.24267 2.24830 0.21870 -1.80480 2.44879 -0.01004 -1.98201 2.01538 0.04341 1.80077 -0.23739 -2.46375 1.78128 0.28509 2.21543 -1.73847 0.19187 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00002 0.00005 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00004 0.00002 0.00001 -0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00000 0.00000 -0.00000 -0.00002 0.00004 0.00002 0.00004 -0.00000 0.00004 -0.00005 0.00003 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00003 -0.00001 -0.00000 -0.00007 -0.00001 0.00002 -0.00007 0.00003 -0.00006 0.00007 -0.00002 -0.00002 -0.00002 0.00009 0.00002 -0.00001 -0.00015 -0.00014 -0.00015 0.00012 0.00001 0.00012 0.00000 0.00012 0.00000 0.00013 0.00011 -0.00040 -0.00037 -0.00031 -0.00028 0.00015 0.00017 0.00015 0.00018 0.00025 0.00020 0.00027 0.00022 0.00018 0.00014 0.00017 0.00013 0.00002 0.00000 -0.00000 -0.00003 0.00002 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00006 -0.00000 -0.00003 -0.00003 -0.00011 0.00009 -0.00000 -0.00000 -0.00001 -0.00004 -0.00000 0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00003 -0.00001 0.00004 -0.00001 -0.00010 0.00009 0.00010 0.00004 -0.00010 0.00015 0.00001 -0.00001 0.00005 -0.00001 -0.00005 -0.00001 0.00002 0.00002 0.00008 -0.00013 -0.00017 -0.00003 -0.00002 0.00009 0.00014 -0.00007 -0.00006 -0.00008 -0.00014 -0.00017 -0.00016 0.00008 -0.00000 0.00010 0.00002 0.00009 0.00001 0.00007 0.00005 0.00010 0.00012 0.00014 0.00016 -0.00008 -0.00008 -0.00011 -0.00011 0.00026 0.00013 0.00025 0.00012 -0.00017 -0.00017 -0.00026 -0.00025 0.00001 0.00000 -0.00000 -0.00000 0.00006 -0.00007 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00006 -0.00001 -0.00003 0.00001 -0.00008 0.00010 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00003 -0.00000 -0.00005 0.00008 0.00001 0.00008 -0.00001 -0.00006 0.00004 0.00013 0.00004 -0.00013 0.00017 0.00001 0.00000 0.00002 -0.00002 -0.00005 -0.00008 0.00001 0.00004 0.00001 -0.00010 -0.00023 0.00004 -0.00004 0.00007 0.00011 0.00002 -0.00004 -0.00010 -0.00029 -0.00031 -0.00031 0.00020 0.00001 0.00022 0.00002 0.00021 0.00001 0.00021 0.00016 -0.00030 -0.00025 -0.00017 -0.00012 0.00007 0.00009 0.00005 0.00007 0.00051 0.00033 0.00052 0.00034 0.00000 -0.00003 -0.00009 -0.00013 2.73993 2.70307 2.64791 2.72059 3.10378 2.90317 1.82466 1.93786 1.87740 1.84070 1.82745 1.83473 1.83618 2.05340 1.92141 1.92367 2.95929 2.59480 2.97661 1.82720 1.82909 1.82681 1.86686 1.88041 1.93793 1.91068 1.88246 1.98217 2.08861 1.99080 1.95939 1.94314 1.88431 1.85252 1.91286 1.90529 1.84317 1.90844 1.92937 1.83477 1.94216 1.79553 1.85332 1.94555 1.75119 1.83923 1.95147 3.03004 2.96025 3.13039 3.03911 2.97053 3.15483 3.07606 3.18729 3.07272 3.17285 -0.73751 1.31526 -2.78717 1.08627 -1.14484 -0.95387 3.09820 -3.07466 0.97742 -1.78732 0.24283 2.24799 0.21845 -1.80497 2.44867 -0.00997 -1.98192 2.01543 0.04349 1.80128 -0.23705 -2.46323 1.78162 0.28509 2.21539 -1.73856 0.19174 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000005 0.001256 0.000407 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.805539e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4499 1.4304 1.4012 1.4397 1.6424 1.5363 0.9656 1.0255 0.9935 0.9741 0.967 0.9709 0.9717 1.0866 1.0168 1.018 1.566 1.3732 1.5751 0.9669 0.9679 0.9667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 106.9644 107.7392 111.0359 109.4746 107.8549 113.5698 119.6712 114.0601 112.2641 111.329 107.9639 106.1447 109.5969 109.1577 105.6035 109.353 110.5352 105.1237 111.2775 102.8752 106.1891 111.4743 100.3402 105.3797 111.8085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 2 13 11 13 5 2 13 11 6 7 14 15 16 6 7 14 15 13 11 17 19 21 13 11 17 19 10 8 22 1 1 10 8 22 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 173.608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.6158 179.3709 174.1259 170.2012 180.7543 176.2391 182.6172 176.0564 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 3 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 -42.2393 75.3766 -159.6756 62.2267 -65.5952 -54.6655 177.5126 -176.177 56.0011 -102.4178 13.9038 128.8179 12.5306 -103.4074 140.3052 -0.5752 -113.5607 115.473 2.4875 103.1765 -13.6012 -141.1624 102.0599 16.3343 126.9345 -99.6071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0195622249 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:.5936,.011,-1.1065;.3821,-1.4155,-1.1373;.7362,.3963,.229;1.7614,.279,-1.8143;-.5475,.7015,-1.6663;-1.7747,1.041,-.9032;1.3361,-2.3698,-.2992;2.3089,-.5066,1.7661;-3.4068,4.1816,-.5503;-1.357,-.1256,1.8923;1.9455,-2.9005,.284;2.6704,-3.2215,-.2758;-2.6074,1.2997,-.3536;-2.6133,2.3167,-.2483;2.3561,-2.2118,1.0302;-2.4974,.8752,.5699;-2.6211,3.8393,-.1082;-1.883,4.1837,-.6247;2.7813,-1.3318,1.9474;3.7126,-1.13,1.7839;-2.2691,.1877,1.9193;-2.2673,.8722,2.599;-.746,.4448,-2.5737; 0.000000 1.442384 0.000000 1.397269 2.296644 0.000000 1.391553 2.287356 2.289052 0.000000 1.446514 2.371810 2.309451 2.351861 0.000000 2.590608 3.277301 2.828866 3.730212 1.484473 0.000000 2.621294 1.588474 2.879239 3.081025 3.853540 4.655675 0.000000 3.385536 3.601149 2.377228 3.706207 4.626056 5.118267 2.946745 0.000000 5.805692 6.784289 5.665692 6.598255 4.640246 3.556876 8.091839 7.746871 0.000000 3.579992 3.723777 2.724051 4.860730 3.742102 3.057841 4.134203 3.687878 5.359055 0.000000 3.498229 2.582549 3.511970 3.813872 4.795101 5.548404 0.996556 2.838876 8.916179 4.603636 0.000000 3.930862 3.039737 4.133247 3.930222 5.260970 6.190383 1.583103 3.416165 9.581832 5.523094 0.970409 0.000000 3.531908 4.113818 3.512202 4.718238 2.514859 1.030757 5.386960 5.650352 2.997121 2.939211 6.227151 6.949963 0.000000 4.041964 4.867449 3.890440 5.073709 2.981196 1.661244 6.128941 6.021457 2.048984 3.482172 6.948797 7.654392 1.022470 0.000000 3.551425 3.037931 3.172994 3.827394 4.918294 5.602014 1.683108 1.857750 8.751207 4.345420 1.095349 1.680439 6.235560 6.843793 0.000000 3.620999 4.056233 3.286620 4.917007 2.972074 1.649239 5.097123 5.142095 3.607506 2.012629 5.837549 6.648561 1.022351 1.661640 5.770427 0.000000 5.097776 6.139306 4.820802 5.898533 4.071095 3.029722 7.365403 6.834168 0.964258 4.617435 8.150648 8.825115 2.551483 1.529052 7.917377 3.043256 0.000000 4.876174 6.061667 4.683322 5.471998 3.872262 3.156899 7.308660 6.729549 1.525621 5.018157 8.103604 8.700049 2.985931 2.039781 7.849238 3.570856 0.964484 0.000000 3.989413 3.908787 3.181450 4.217261 5.317395 5.874862 2.865897 0.967986 8.656128 4.310922 2.434375 2.919853 6.423257 6.872817 1.340261 5.885015 7.755836 7.667608 0.000000 4.402796 4.439308 3.688676 4.328963 5.779932 6.484223 3.394780 1.535992 9.184081 5.169327 2.916665 3.114942 7.100395 7.485183 1.891647 6.637705 8.269894 8.083788 0.966815 0.000000 4.169079 4.352129 3.454274 5.494708 4.010515 2.989799 4.945610 4.632887 4.831571 0.964722 5.474826 6.390480 2.552805 3.057717 5.285837 1.531480 4.191535 4.752757 5.274110 6.126599 0.000000 4.759926 5.119789 3.855413 6.004884 4.602137 3.540683 5.647495 4.851495 4.708275 1.524361 6.110688 7.028718 3.002639 3.211418 5.774779 2.042029 4.032065 4.637380 5.547182 6.358685 0.964672 0.000000 2.033586 2.607023 3.170873 2.625090 0.963574 2.050354 4.174998 5.391791 5.013639 4.543516 5.157676 5.513050 3.020669 3.521094 5.446918 3.624191 4.595324 4.366945 6.003227 6.430267 4.751010 5.408601 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:-.465,-1.0856,.0011;-1.2612,-.8114,-1.1699;-.4038,.0837,.7635;-1.1011,-2.0961,.7158;.8796,-1.4584,-.3803;1.9626,-.4876,-.6773;-2.663,-.0807,-1.0138;-2.2766,1.3182,1.5508;5.2481,-.3009,.6726;.6818,2.2781,-.4308;-3.5089,.4176,-.8429;-4.2218,-.2384,-.7867;2.7143,.1965,-.849;3.3922,.1191,-.0875;-3.4027,.9058,.1319;2.2856,1.1239,-.8133;4.4076,-.0137,1.048;4.1273,-.749,1.6056;-3.1909,1.5194,1.3044;-3.7336,1.0978,1.9844;1.5644,2.4742,-.7674;1.9749,3.0008,-.0711;.9167,-2.2286,-.9581; 1.1340202 0.4338417 0.3795411 -24.65685 -24.64564 -24.64179 -19.20171 -19.17379 -19.17185 -19.15457 -19.15433 -19.12703 -6.85606 -1.20742 -1.16458 -1.15856 -1.10385 -1.08008 -1.06063 -1.04507 -1.03879 -1.01331 -0.60459 -0.59527 -0.57926 -0.57824 -0.57333 -0.56912 -0.55437 -0.55343 -0.53528 -0.50894 -0.50244 -0.45526 -0.44851 -0.43416 -0.42696 -0.42370 -0.42012 -0.41710 -0.40376 -0.39655 -0.39015 -0.37480 -0.36570 -0.36436 -0.35288 -0.34737 -0.32931 -0.01133 0.00859 0.01846 0.02869 0.04697 0.06233 0.08169 0.09015 0.10471 0.11014 0.11358 0.12606 0.12928 0.13408 0.14100 0.14563 0.15104 0.15734 0.16156 0.17165 0.17282 0.18103 0.18553 0.19474 0.20054 0.21149 0.21402 0.21477 0.22330 0.23009 0.23640 0.24201 0.24844 0.25786 0.26975 0.27123 0.28273 0.29027 0.29229 0.29662 0.31183 0.31352 0.32487 0.32715 0.33619 0.34748 0.35462 0.35833 0.36597 0.38633 0.39413 0.42675 0.43191 0.44782 0.47206 0.47960 0.48799 0.49626 0.50116 0.50648 0.51167 0.51637 0.52874 0.53798 0.54749 0.55184 0.57210 0.58670 0.61235 0.62686 0.64201 0.65853 0.67606 0.75614 0.88112 0.91747 0.91802 0.93106 0.93571 0.94769 0.96196 0.97066 0.98404 0.99066 0.99447 1.00561 1.00698 1.02344 1.02901 1.05293 1.08029 1.09352 1.10400 1.12550 1.15460 1.18608 1.21507 1.23168 1.25389 1.25525 1.28350 1.28750 1.31278 1.32384 1.34380 1.35557 1.36760 1.37352 1.38628 1.40026 1.40779 1.42532 1.42999 1.43783 1.44802 1.45845 1.46755 1.47182 1.49378 1.50408 1.51651 1.53842 1.57392 1.59273 1.61144 1.61953 1.63610 1.66630 1.66763 1.69647 1.72590 1.75770 1.78466 1.81332 1.84917 1.87653 1.91320 1.93873 1.95750 1.96922 1.97321 1.99011 2.01831 2.03568 2.04225 2.06644 2.09643 2.12222 2.17156 2.22516 2.27062 2.27860 2.31861 2.33020 2.35199 2.42478 2.47927 2.56259 2.57670 2.58769 2.59521 2.61683 2.62163 2.63493 2.68609 2.70049 2.77635 2.80157 2.81342 2.83085 3.08403 3.09764 3.11423 3.13243 3.14107 3.15533 3.17719 3.22283 3.23637 3.24906 3.26340 3.27635 3.29183 3.29450 3.29679 3.30655 3.46585 3.50647 3.52514 3.61943 3.64823 3.68638 3.75004 3.77121 3.79723 3.79830 3.81886 3.83342 3.84774 3.85544 3.85818 3.86222 3.86757 3.87693 3.88564 3.91918 3.92409 3.96969 4.03559 4.09558 4.23573 4.25192 4.38194 4.64341 4.66261 4.93360 4.94394 4.96305 5.01862 5.10177 5.10926 5.27945 5.32429 5.34622 5.39801 5.54375 5.56895 5.58416 5.58794 5.61972 5.76379 5.80537 5.83502 6.29477 6.31053 6.36026 6.40510 6.42120 6.48656 6.51528 6.59055 6.59369 14.55848 49.82937 49.84206 49.86504 49.87019 49.90736 49.93750 66.83190 66.83758 66.84192 1-A. -0.5069 2.6317 2.9731 4.0028 25.5060 -53.8451 -56.2794 -7.8413 0.0302 9.2173 53.7122 -25.6390 -28.0732 -7.8413 0.0302 9.2173 -2.2771 19.0106 27.0374 37.4662 -38.0627 52.3552 -24.2461 -5.8193 0.2407 -17.7772 -424.1681 -625.5836 -300.5745 -130.9142 38.2964 39.2101 65.8047 -35.4086 21.9298 -459.5727 -333.6343 -177.3684 0.1094 27.3295 -51.4652 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:.7116,.0864,-1.2474;.1878,-1.2621,-1.1495;.9657,.5333,.0874;1.9181,.0252,-1.9573;-.2569,.9756,-1.8338;-1.5487,1.1226,-1.0153;.8655,-2.3229,-.0946;2.1576,-.2465,1.3636;-3.7952,3.8568,-.4169;-.4352,.0242,1.4154;1.2951,-2.8117,.6561;1.9226,-3.4499,.278;-2.3567,1.1634,-.3852;-2.5926,2.1364,-.2077;1.8362,-2.0658,1.2318;-2.05,.727,.4819;-3.0123,3.6141,.0963;-2.3266,4.2375,-.1796;2.3993,-1.0143,1.9122;3.366,-1.0613,1.8997;-1.3686,-.0456,1.6734;-1.4417,.441,2.5055;-.4475,.7536,-2.754; 0.000000 1.449903 0.000000 1.430398 2.314847 0.000000 1.401216 2.302962 2.312113 0.000000 1.439675 2.381897 2.319807 2.376839 0.000000 2.497289 2.952955 2.808099 3.756385 1.536327 0.000000 2.675326 1.642413 2.863801 3.176685 3.894263 4.306678 0.000000 3.003265 3.350778 1.912521 3.340604 4.188993 4.612045 2.847408 0.000000 5.934366 6.527136 5.828004 7.049521 4.777882 3.588972 7.746898 7.446032 0.000000 2.899906 2.936235 1.996326 4.112539 3.390320 2.890390 3.079159 2.607497 5.416129 0.000000 3.516031 2.624429 3.408940 3.907144 4.790848 5.134100 0.993477 2.797254 8.457548 3.407775 0.000000 4.037207 3.135979 4.101007 4.131968 5.366204 5.884787 1.589520 3.390499 9.303989 4.350054 0.971663 0.000000 3.364166 3.597415 3.414445 4.694778 2.557921 1.025472 4.756162 5.042340 3.053635 2.869038 5.497318 6.327316 0.000000 4.025042 4.490751 3.913831 5.278690 3.073611 1.664260 5.644122 5.541806 2.109480 3.427709 6.351595 7.199269 1.016771 0.000000 3.470361 3.005705 2.970353 3.814378 4.798958 5.164608 1.663730 1.852141 8.337129 3.092166 1.086583 1.683157 5.533770 6.272507 0.000000 3.320719 3.409647 3.047533 4.710413 2.939321 1.627711 4.258462 4.407867 3.694439 1.993133 4.872580 5.768023 1.017976 1.660151 4.844039 0.000000 5.302612 5.964033 5.031467 6.434779 4.275404 3.096056 7.093793 6.575612 0.967043 4.611725 7.756108 8.618984 2.582182 1.565983 7.553713 3.067560 0.000000 5.253760 6.124333 4.962955 6.238624 4.202292 3.317521 7.296235 6.526552 1.535582 4.885913 7.968992 8.795505 3.081077 2.118058 7.684526 3.582908 0.966915 0.000000 3.747407 3.785016 2.789326 4.035430 5.004814 5.359436 2.844723 0.974062 8.217294 3.059455 2.455120 2.971493 5.713115 6.272118 1.373153 4.987409 7.348819 7.368231 0.000000 4.274088 4.409042 3.404248 4.260671 5.586975 6.117301 3.438336 1.552863 8.990918 3.982791 2.983206 3.227852 6.551268 7.083130 1.948213 5.877184 8.111358 8.050200 0.967916 0.000000 3.588293 3.445444 2.880916 4.897907 3.818342 2.937086 3.647348 3.545524 5.048400 0.970899 3.972535 4.936444 2.583740 3.130105 3.814037 1.575103 4.310752 4.764066 3.897783 4.847627 0.000000 4.341290 4.349125 3.413416 5.601574 4.529857 3.587810 4.441043 3.838185 5.074147 1.541107 4.635711 5.605291 3.116901 3.400019 4.318644 2.132329 4.282497 4.733534 4.150098 5.073237 0.966706 0.000000 2.014531 2.653415 3.181037 2.600291 0.965567 2.090868 4.273278 4.974116 5.128265 4.232665 5.232213 5.699121 3.069888 3.605172 5.389897 3.611038 4.783834 4.721832 5.744812 6.284408 4.592271 5.361755 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:-.4354,-1.2479,.0999;-.996,-.8302,-1.1704;-.4453,-.1029,.9572;-1.2733,-2.237,.6318;.9316,-1.6728,-.0533;1.8789,-.5692,-.5482;-2.3191,.1426,-1.1946;-1.9672,.9061,1.5259;5.314,.2221,.126;.078,1.606,.0677;-3.0397,.8122,-1.0559;-3.8918,.3727,-1.214;2.4243,.2409,-.861;3.2451,.3392,-.269;-2.9739,1.1156,-.0146;1.8163,1.047,-.7311;4.5325,.5375,.6003;4.496,.0066,1.4076;-2.7243,1.4709,1.2881;-3.4503,1.2091,1.8722;.675,2.1095,-.5091;.9783,2.8561,.0248;1.0087,-2.4699,-.5928; 1.1410750 0.5009781 0.4235686 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= 304 304 304 304 304 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= 2.35D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 -1.99410468e-01 1.03539312e+00 1.16972687e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 -0.007725965 0.003617344 -0.001940495 -0.001953251 -0.006616732 -0.001145495 0.000977897 0.001495148 0.009409567 0.009622507 0.000739361 -0.004984928 -0.001515018 0.001196344 -0.001023559 0.000417702 -0.000036758 0.000038328 0.000133887 -0.000491719 0.000606763 -0.002721312 0.002336649 -0.000779848 -0.002997482 0.001346477 -0.000678956 0.003364354 -0.001758329 -0.000647888 -0.000316277 -0.000925368 -0.000489003 0.000684019 -0.000966432 -0.000819160 -0.000976991 0.000214482 0.001144017 -0.000352258 -0.002693172 -0.000283153 -0.001024920 -0.000954284 -0.001132808 -0.000388797 0.000814526 -0.002482486 -0.000068862 0.000403452 0.001701024 0.002893057 0.001356048 -0.000893754 0.000795609 0.000871973 0.001591635 0.002494195 -0.000030599 0.000587412 -0.001272822 -0.000913023 0.000677221 -0.000914161 0.001710643 0.002646567 0.000844890 -0.000716032 -0.001101001 0.009622507 0.002537398 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.015721953776 -784.015724890146 -0.000002936371 -784.015724876374 0.000000013773 -784.015724934756 -0.000000058382 -784.015724934964 -0.000000000208 -784.015724934986 -0.000000000022 -784.015724935 6 7.814041080388e+02 -3.204314182048e+03 9.595790853971e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT45140.900S Wed Jun 28 22:38:22 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.009666 -0.470761 -0.447407 -0.451266 -0.843536 0.560186 0.407607 0.358441 0.341056 0.335492 -0.552333 0.373397 -0.758324 0.537147 0.574531 0.526269 -0.637373 0.337960 -0.587579 0.344309 -0.612735 0.327053 0.328200 1.00000 -24.65891 -24.65799 -24.64644 -19.20771 -19.18225 -19.16695 -19.15331 -19.14900 -19.13231 -6.86577 -1.20908 -1.16818 -1.16207 -1.10748 -1.08695 -1.05353 -1.03997 -1.03479 -1.01850 -0.60833 -0.59625 -0.58808 -0.58537 -0.57668 -0.56356 -0.55284 -0.55210 -0.53619 -0.50969 -0.50615 -0.45236 -0.44780 -0.43526 -0.43015 -0.42682 -0.41894 -0.41734 -0.40771 -0.40115 -0.39701 -0.38099 -0.37021 -0.36239 -0.35164 -0.34504 -0.33461 -0.01041 0.01073 0.02005 0.03080 0.04670 0.06722 0.07839 0.08826 0.10399 0.11408 0.11728 0.12507 0.13428 0.13630 0.14005 0.14737 0.15261 0.15684 0.16421 0.17119 0.17553 0.17916 0.19406 0.20283 0.20871 0.20967 0.21414 0.22247 0.22972 0.23368 0.24478 0.24785 0.25765 0.26299 0.26839 0.27306 0.28095 0.28130 0.29261 0.30210 0.31067 0.31407 0.31873 0.33565 0.33753 0.34437 0.35660 0.35753 0.36775 0.38603 0.41959 0.42906 0.45208 0.46600 0.47931 0.48284 0.48662 0.49338 0.49988 0.50638 0.50714 0.51473 0.52527 0.53294 0.54508 0.55256 0.55741 0.59748 0.61446 0.63235 0.66077 0.66968 0.67851 0.75936 0.88852 0.91341 0.92863 0.94054 0.94622 0.96527 0.96753 0.98108 0.98905 1.00287 1.00611 1.01000 1.02210 1.03800 1.06166 1.06832 1.08038 1.10391 1.11062 1.16181 1.16982 1.19757 1.20563 1.21583 1.23867 1.25794 1.27918 1.29441 1.31884 1.33052 1.34590 1.35456 1.36329 1.36493 1.38390 1.40261 1.40902 1.41332 1.42477 1.43768 1.44575 1.44984 1.45866 1.46760 1.48493 1.51001 1.53032 1.54384 1.57990 1.58274 1.60268 1.62211 1.63895 1.65420 1.66547 1.70008 1.75688 1.78166 1.78907 1.82498 1.83504 1.87615 1.91066 1.94516 1.96506 1.98186 1.99532 2.00666 2.03147 2.04963 2.07098 2.08800 2.12424 2.15681 2.16978 2.20734 2.24184 2.26743 2.28795 2.35731 2.37738 2.41809 2.49789 2.55517 2.56550 2.58351 2.60008 2.62168 2.65815 2.67239 2.69775 2.72681 2.76588 2.78846 2.79621 2.81474 3.09232 3.09969 3.10841 3.12514 3.12984 3.15952 3.18877 3.19183 3.21327 3.24399 3.25684 3.26616 3.28267 3.29784 3.31935 3.32834 3.47214 3.49047 3.53104 3.63450 3.66769 3.67566 3.76186 3.77279 3.79666 3.80252 3.82392 3.83070 3.84261 3.84776 3.85041 3.85736 3.86515 3.87430 3.88693 3.90952 3.93007 3.95693 3.98988 4.08035 4.20583 4.22311 4.35184 4.63762 4.65378 4.94058 4.94869 4.97286 5.02964 5.10203 5.10997 5.27971 5.32518 5.35502 5.38242 5.53697 5.58130 5.58804 5.60843 5.61588 5.71269 5.74607 5.78156 6.29123 6.34842 6.36132 6.39879 6.44547 6.49191 6.55484 6.59533 6.62022 14.53327 49.82140 49.83629 49.86507 49.87168 49.89725 49.94219 66.82704 66.83480 66.84110 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 0.954758 -0.474882 -0.459511 -0.421791 -0.759381 0.513938 0.405878 0.348598 0.341582 0.345629 -0.521044 0.379441 -0.723291 0.562201 0.559897 0.511771 -0.651328 0.338165 -0.612841 0.351717 -0.649424 0.332318 0.327599 1.00000 6.27964834e-02 1.35531142e+00 6.23373141e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1596 3.4449 1.5845 3.7951 24.1770 -58.5480 -55.6610 -11.3984 3.3022 8.9435 54.1877 -28.5374 -25.6503 -11.3984 3.3022 8.9435 36.1568 14.0321 20.3051 25.3268 -0.6665 20.2671 -18.4423 0.4802 -5.9353 -11.1845 -132.3800 -624.3399 -279.3996 -196.3581 90.1094 2.7580 51.8719 -0.6600 17.1711 -473.1022 -231.2793 -179.6395 5.4006 -8.7116 -23.1461 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0157249 6.471E-9 1.255E-5 3.6942902,11.6668735,-15.3611637,-30.7359808,13.3587391,-4.9478569 C01 [X(B1F3H13O6)] -0.0042133 0.3012955 1.4623986 0.000007570 0.000012653 -0.000013129 -0.000007601 -0.000011090 0.000004222 -0.000000567 -0.000001719 -0.000004338 -0.000023869 0.000003073 -0.000012585 -0.000030075 0.000008359 -0.000007279 -0.000002543 -0.000001869 0.000012831 -0.000008755 0.000006243 -0.000013839 0.000014447 -0.000007217 -0.000012741 -0.000005178 0.000009927 0.000034985 0.000008496 -0.000003130 -0.000001362 0.000009873 -0.000009312 -0.000010983 -0.000000856 -0.000000799 -0.000025030 0.000004257 0.000000948 0.000010149 -0.000003141 0.000000993 0.000030283 0.000005803 -0.000002763 -0.000021713 -0.000003901 0.000008015 0.000010510 -0.000004147 -0.000011098 0.000019359 0.000001895 0.000000530 0.000022365 0.000007357 0.000002175 -0.000020210 0.000013106 -0.000000885 -0.000029347 0.000014031 -0.000000763 0.000015119 0.000015391 -0.000005994 0.000009593 -0.000011591 0.000003723 0.000003139 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:.7116,.0864,-1.2474;.1878,-1.2621,-1.1495;.9657,.5333,.0874;1.9181,.0252,-1.9573;-.2569,.9756,-1.8338;-1.5487,1.1226,-1.0153;.8655,-2.3229,-.0946;2.1576,-.2465,1.3636;-3.7952,3.8568,-.4169;-.4352,.0242,1.4154;1.2951,-2.8117,.6561;1.9226,-3.4499,.278;-2.3567,1.1634,-.3852;-2.5926,2.1364,-.2077;1.8362,-2.0658,1.2318;-2.05,.727,.4819;-3.0123,3.6141,.0963;-2.3266,4.2375,-.1796;2.3993,-1.0143,1.9122;3.366,-1.0613,1.8997;-1.3686,-.0456,1.6734;-1.4417,.441,2.5055;-.4475,.7536,-2.754; Gaussian 16 GINC-DEPAZ10 LAMSABHI Optimization basicity/ CONF115 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:.7116,.0864,-1.2474;.1878,-1.2621,-1.1495;.9657,.5333,.0874;1.9181,.0252,-1.9573;-.2569,.9756,-1.8338;-1.5487,1.1226,-1.0153;.8655,-2.3229,-.0946;2.1576,-.2465,1.3636;-3.7952,3.8568,-.4169;-.4352,.0242,1.4154;1.2951,-2.8117,.6561;1.9226,-3.4499,.278;-2.3567,1.1634,-.3852;-2.5926,2.1364,-.2077;1.8362,-2.0658,1.2318;-2.05,.727,.4819;-3.0123,3.6141,.0963;-2.3266,4.2375,-.1796;2.3993,-1.0143,1.9122;3.366,-1.0613,1.8997;-1.3686,-.0456,1.6734;-1.4417,.441,2.5055;-.4475,.7536,-2.754; Optimization basicity/ CONF115 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/CONF115/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4499 1.4304 1.4012 1.4397 1.6424 1.5363 0.9656 1.0255 0.9935 0.9741 0.967 0.9709 0.9717 1.0866 1.0168 1.018 1.566 1.3732 1.5751 0.9669 0.9679 0.9667 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 106.9644 107.7392 111.0359 109.4746 107.8549 113.5698 119.6712 114.0601 112.2641 111.329 107.9639 106.1447 109.5969 109.1577 105.6035 109.353 110.5352 105.1237 111.2775 102.8752 106.1891 111.4743 100.3402 105.3797 111.8085 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 2 13 11 13 5 2 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 10 8 22 1 1 10 8 22 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.608 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.6158 179.3709 174.1259 170.2012 180.7543 176.2391 182.6172 176.0564 181.7963 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 3 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -42.2393 75.3766 -159.6756 62.2267 -65.5952 -54.6655 177.5126 -176.177 56.0011 -102.4178 13.9038 128.8179 12.5306 -103.4074 140.3052 -0.5752 -113.5607 115.473 2.4875 103.1765 -13.6012 -141.1624 102.0599 16.3343 126.9345 -99.6071 10.9932 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00034 0.00112 0.00148 0.00196 0.00305 0.00455 0.00702 0.00765 0.01084 0.01142 0.01255 0.01525 0.01619 0.01912 0.01949 0.02033 0.02408 0.02751 0.02775 0.02841 0.03033 0.03102 0.03233 0.03390 0.03746 0.03901 0.04056 0.04480 0.04917 0.05228 0.06046 0.06785 0.07360 0.07619 0.08320 0.08463 0.08649 0.08934 0.09258 0.09714 0.10728 0.13381 0.16642 0.17888 0.24522 0.25122 0.28590 0.29502 0.33666 0.36631 0.37946 0.38760 0.41754 0.47217 0.49961 0.50586 0.50600 0.51834 0.52080 0.52276 0.52376 0.52532 0.76040 Angle between quadratic step and forces= 74.12 degrees. 1 2 0.00107384 0.00000048 0.00000022 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.73992 2.70306 2.64791 2.72059 3.10371 2.90324 1.82466 1.93786 1.87740 1.84071 1.82745 1.83473 1.83618 2.05334 1.92142 1.92370 2.95928 2.59488 2.97651 1.82720 1.82910 1.82681 1.86688 1.88040 1.93794 1.91069 1.88242 1.98217 2.08866 1.99072 1.95938 1.94306 1.88433 1.85257 1.91283 1.90516 1.84313 1.90857 1.92920 1.83476 1.94216 1.79551 1.85335 1.94559 1.75127 1.83922 1.95143 3.03003 2.96035 3.13061 3.03907 2.97057 3.15476 3.07595 3.18727 3.07276 3.17294 -0.73721 1.31557 -2.78687 1.08606 -1.14485 -0.95409 3.09818 -3.07487 0.97740 -1.78753 0.24267 2.24830 0.21870 -1.80480 2.44879 -0.01004 -1.98201 2.01538 0.04341 1.80077 -0.23739 -2.46375 1.78128 0.28509 2.21543 -1.73847 0.19187 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00003 -0.00007 0.00002 -0.00069 -0.00015 -0.00000 0.00003 0.00007 -0.00002 -0.00000 -0.00001 0.00000 -0.00021 0.00003 -0.00009 -0.00025 0.00046 0.00041 0.00000 0.00000 -0.00001 -0.00007 -0.00001 -0.00007 0.00008 0.00007 -0.00001 0.00052 -0.00005 -0.00007 0.00028 0.00001 -0.00012 0.00003 0.00018 0.00008 -0.00014 0.00082 0.00003 -0.00007 -0.00003 -0.00009 -0.00001 -0.00001 0.00001 0.00016 0.00011 0.00003 -0.00039 -0.00017 -0.00014 0.00012 0.00016 -0.00024 -0.00005 -0.00003 -0.00014 -0.00009 -0.00015 -0.00070 -0.00098 -0.00062 -0.00091 -0.00076 -0.00105 0.00092 0.00085 0.00094 0.00093 0.00103 0.00101 -0.00057 -0.00042 -0.00066 -0.00052 -0.00004 -0.00065 -0.00008 -0.00069 -0.00074 -0.00071 -0.00093 -0.00090 0.00014 -0.00003 -0.00007 0.00002 -0.00069 -0.00015 -0.00000 0.00003 0.00007 -0.00002 -0.00000 -0.00001 0.00000 -0.00021 0.00003 -0.00009 -0.00025 0.00046 0.00041 0.00000 0.00000 -0.00001 -0.00007 -0.00001 -0.00007 0.00008 0.00007 -0.00001 0.00052 -0.00005 -0.00007 0.00028 0.00001 -0.00012 0.00003 0.00018 0.00008 -0.00014 0.00082 0.00003 -0.00007 -0.00003 -0.00009 -0.00001 -0.00001 0.00001 0.00016 0.00011 0.00003 -0.00039 -0.00017 -0.00014 0.00012 0.00016 -0.00024 -0.00005 -0.00003 -0.00014 -0.00009 -0.00015 -0.00070 -0.00098 -0.00062 -0.00091 -0.00076 -0.00105 0.00092 0.00085 0.00094 0.00093 0.00103 0.00101 -0.00057 -0.00042 -0.00066 -0.00052 -0.00004 -0.00065 -0.00008 -0.00069 -0.00074 -0.00071 -0.00093 -0.00090 2.74006 2.70303 2.64784 2.72062 3.10302 2.90308 1.82465 1.93789 1.87747 1.84069 1.82744 1.83472 1.83618 2.05314 1.92145 1.92360 2.95903 2.59534 2.97693 1.82721 1.82910 1.82680 1.86682 1.88040 1.93788 1.91077 1.88249 1.98216 2.08917 1.99068 1.95930 1.94334 1.88433 1.85246 1.91285 1.90534 1.84321 1.90843 1.93002 1.83479 1.94209 1.79548 1.85326 1.94558 1.75126 1.83923 1.95159 3.03015 2.96038 3.13022 3.03890 2.97043 3.15488 3.07611 3.18703 3.07272 3.17291 -0.73735 1.31548 -2.78701 1.08536 -1.14584 -0.95472 3.09727 -3.07563 0.97635 -1.78660 0.24352 2.24924 0.21963 -1.80377 2.44980 -0.01061 -1.98243 2.01472 0.04290 1.80073 -0.23804 -2.46383 1.78059 0.28435 2.21471 -1.73940 0.19097 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000005 0.003298 0.001074 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.505277e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 679.3251196895 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) -0.0214384288 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.449903 0.000000 1.430398 2.314847 0.000000 1.401216 2.302962 2.312113 0.000000 1.439675 2.381897 2.319807 2.376839 0.000000 2.497289 2.952955 2.808099 3.756385 1.536327 0.000000 2.675326 1.642413 2.863801 3.176685 3.894263 4.306678 0.000000 3.003265 3.350778 1.912521 3.340604 4.188993 4.612045 2.847408 0.000000 5.934366 6.527136 5.828004 7.049521 4.777882 3.588972 7.746898 7.446032 0.000000 2.899906 2.936235 1.996326 4.112539 3.390320 2.890390 3.079159 2.607497 5.416129 0.000000 3.516031 2.624429 3.408940 3.907144 4.790848 5.134100 0.993477 2.797254 8.457548 3.407775 0.000000 4.037207 3.135979 4.101007 4.131968 5.366204 5.884787 1.589520 3.390499 9.303989 4.350054 0.971663 0.000000 3.364166 3.597415 3.414445 4.694778 2.557921 1.025472 4.756162 5.042340 3.053635 2.869038 5.497318 6.327316 0.000000 4.025042 4.490751 3.913831 5.278690 3.073611 1.664260 5.644122 5.541806 2.109480 3.427709 6.351595 7.199269 1.016771 0.000000 3.470361 3.005705 2.970353 3.814378 4.798958 5.164608 1.663730 1.852141 8.337129 3.092166 1.086583 1.683157 5.533770 6.272507 0.000000 3.320719 3.409647 3.047533 4.710413 2.939321 1.627711 4.258462 4.407867 3.694439 1.993133 4.872580 5.768023 1.017976 1.660151 4.844039 0.000000 5.302612 5.964033 5.031467 6.434779 4.275404 3.096056 7.093793 6.575612 0.967043 4.611725 7.756108 8.618984 2.582182 1.565983 7.553713 3.067560 0.000000 5.253760 6.124333 4.962955 6.238624 4.202292 3.317521 7.296235 6.526552 1.535582 4.885913 7.968992 8.795505 3.081077 2.118058 7.684526 3.582908 0.966915 0.000000 3.747407 3.785016 2.789326 4.035430 5.004814 5.359436 2.844723 0.974062 8.217294 3.059455 2.455120 2.971493 5.713115 6.272118 1.373153 4.987409 7.348819 7.368231 0.000000 4.274088 4.409042 3.404248 4.260671 5.586975 6.117301 3.438336 1.552863 8.990918 3.982791 2.983206 3.227852 6.551268 7.083130 1.948213 5.877184 8.111358 8.050200 0.967916 0.000000 3.588293 3.445444 2.880916 4.897907 3.818342 2.937086 3.647348 3.545524 5.048400 0.970899 3.972535 4.936444 2.583740 3.130105 3.814037 1.575103 4.310752 4.764066 3.897783 4.847627 0.000000 4.341290 4.349125 3.413416 5.601574 4.529857 3.587810 4.441043 3.838185 5.074147 1.541107 4.635711 5.605291 3.116901 3.400019 4.318644 2.132329 4.282497 4.733534 4.150098 5.073237 0.966706 0.000000 2.014531 2.653415 3.181037 2.600291 0.965567 2.090868 4.273278 4.974116 5.128265 4.232665 5.232213 5.699121 3.069888 3.605172 5.389897 3.611038 4.783834 4.721832 5.744812 6.284408 4.592271 5.361755 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:-.4354,-1.2479,.0999;-.996,-.8302,-1.1704;-.4453,-.1029,.9572;-1.2733,-2.237,.6318;.9316,-1.6728,-.0533;1.8789,-.5692,-.5482;-2.3191,.1426,-1.1946;-1.9672,.9061,1.5259;5.314,.2221,.126;.078,1.606,.0677;-3.0397,.8122,-1.0559;-3.8918,.3727,-1.214;2.4243,.2409,-.861;3.2451,.3392,-.269;-2.9739,1.1156,-.0146;1.8163,1.047,-.7311;4.5325,.5375,.6003;4.496,.0066,1.4076;-2.7243,1.4709,1.2881;-3.4503,1.2091,1.8722;.675,2.1095,-.5091;.9783,2.8561,.0248;1.0087,-2.4699,-.5928; 1.1410750 0.5009781 0.4235686 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= 2.35D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.015724934981 -784.015724935 1 7.814041158929e+02 -3.204314209766e+03 9.595791052610e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.87D+01 8.53D-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= 1.75D+00 1.50D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.55D-02 1.47D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 4.74D-05 7.70D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 9.93D-08 3.14D-05. 47 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.31D-10 8.84D-07. 5 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 9.69D-14 3.60D-08. 1 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 1.13D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 398 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.620 -1.242 77.998 0.700 1.499 75.505 76.993 -0.539 74.364 -0.217 1.375 72.725 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5532.400S Wed Jun 28 22:49:57 2023 -24.65891 -24.65799 -24.64644 -19.20771 -19.18225 -19.16695 -19.15331 -19.14900 -19.13231 -6.86577 -1.20908 -1.16818 -1.16207 -1.10748 -1.08695 -1.05353 -1.03997 -1.03479 -1.01850 -0.60833 -0.59625 -0.58808 -0.58537 -0.57668 -0.56356 -0.55284 -0.55210 -0.53619 -0.50969 -0.50615 -0.45236 -0.44780 -0.43526 -0.43015 -0.42682 -0.41894 -0.41734 -0.40771 -0.40115 -0.39701 -0.38099 -0.37021 -0.36239 -0.35164 -0.34504 -0.33461 -0.01041 0.01073 0.02005 0.03080 0.04670 0.06722 0.07839 0.08826 0.10399 0.11408 0.11728 0.12507 0.13428 0.13630 0.14005 0.14737 0.15261 0.15684 0.16421 0.17119 0.17553 0.17916 0.19406 0.20283 0.20871 0.20967 0.21414 0.22247 0.22972 0.23368 0.24478 0.24785 0.25765 0.26299 0.26839 0.27306 0.28095 0.28130 0.29261 0.30210 0.31067 0.31407 0.31873 0.33565 0.33753 0.34437 0.35660 0.35753 0.36775 0.38603 0.41959 0.42906 0.45208 0.46600 0.47931 0.48284 0.48662 0.49338 0.49988 0.50638 0.50714 0.51473 0.52527 0.53294 0.54508 0.55256 0.55741 0.59748 0.61446 0.63235 0.66077 0.66968 0.67851 0.75936 0.88852 0.91341 0.92863 0.94054 0.94622 0.96527 0.96753 0.98108 0.98905 1.00287 1.00611 1.01000 1.02210 1.03800 1.06166 1.06832 1.08038 1.10391 1.11062 1.16181 1.16982 1.19757 1.20563 1.21582 1.23867 1.25794 1.27918 1.29441 1.31884 1.33052 1.34590 1.35456 1.36329 1.36493 1.38390 1.40261 1.40902 1.41332 1.42477 1.43768 1.44575 1.44984 1.45866 1.46760 1.48493 1.51001 1.53032 1.54384 1.57990 1.58274 1.60268 1.62211 1.63895 1.65420 1.66547 1.70008 1.75688 1.78166 1.78907 1.82498 1.83504 1.87615 1.91066 1.94516 1.96506 1.98186 1.99532 2.00666 2.03147 2.04963 2.07098 2.08800 2.12424 2.15681 2.16978 2.20734 2.24184 2.26743 2.28795 2.35731 2.37738 2.41809 2.49789 2.55517 2.56550 2.58351 2.60008 2.62168 2.65815 2.67239 2.69775 2.72681 2.76588 2.78846 2.79621 2.81474 3.09232 3.09969 3.10841 3.12514 3.12984 3.15952 3.18877 3.19183 3.21327 3.24399 3.25684 3.26616 3.28267 3.29784 3.31935 3.32834 3.47214 3.49047 3.53104 3.63450 3.66769 3.67566 3.76186 3.77279 3.79666 3.80252 3.82392 3.83070 3.84261 3.84776 3.85041 3.85736 3.86515 3.87430 3.88693 3.90952 3.93007 3.95693 3.98988 4.08035 4.20583 4.22311 4.35184 4.63762 4.65378 4.94058 4.94869 4.97286 5.02964 5.10203 5.10997 5.27971 5.32518 5.35502 5.38242 5.53697 5.58130 5.58804 5.60843 5.61588 5.71269 5.74607 5.78156 6.29123 6.34842 6.36132 6.39879 6.44547 6.49191 6.55484 6.59533 6.62022 14.53327 49.82140 49.83629 49.86507 49.87168 49.89725 49.94219 66.82704 66.83480 66.84110 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 0.954758 -0.474882 -0.459511 -0.421791 -0.759381 0.513938 0.405878 0.348598 0.341582 0.345629 -0.521045 0.379441 -0.723291 0.562201 0.559897 0.511771 -0.651328 0.338165 -0.612841 0.351717 -0.649424 0.332318 0.327599 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 0.954758 -0.474882 -0.459511 -0.421791 -0.431782 0.824172 0.864620 0.028419 0.087474 0.028524 1.00000 6.27962567e-02 1.35531101e+00 6.23372795e-01 8.16196584e+01 -1.24161315e+00 7.79977213e+01 7.00315144e-01 1.49894515e+00 7.55049863e+01 -21.9653 -16.7223 -9.0023 0.0005 0.0006 0.0007 13.8229 31.5216 37.9435 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 -784.0157249 1.883E-9 1.255E-5 0.1714638 0.1902447 -783.8254802 -783.824536 -783.8933115 3.6942902,11.6668735,-15.3611637,-30.7359817,13.3587388,-4.9478553 C01 [X(B1F3H13O6)] -0.0042132 0.3012951 1.4623982 2.3516948 -0.0627413 -0.0134348 -0.1875394 2.3689449 -0.1021494 0.0572641 -0.1218392 2.2886122 -0.7002973 -0.1185738 -0.0617987 -0.0617304 -1.4317355 0.2455161 -0.0776663 0.234026 -0.7366704 -0.7287771 0.0030445 -0.1463095 -0.0088339 -0.6679667 -0.1145173 -0.1290137 -0.1220395 -1.3555874 -1.1791866 0.0387865 0.3285013 0.0858255 -0.6063751 -0.006399 0.2941691 0.0089165 -0.7812772 -1.4559493 0.3239232 0.0387634 0.319665 -1.0463447 0.2317343 0.0135703 0.2056076 -1.0330016 1.191887 -0.1576753 -0.5880852 -0.1096486 0.3793083 0.1166288 -0.6307569 0.1565953 0.8352625 0.5816266 -0.2139493 0.2388985 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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:.7116,.0864,-1.2474;.1878,-1.2621,-1.1495;.9657,.5333,.0874;1.9181,.0252,-1.9573;-.2569,.9756,-1.8338;-1.5487,1.1226,-1.0153;.8655,-2.3229,-.0946;2.1576,-.2465,1.3636;-3.7952,3.8568,-.4169;-.4352,.0242,1.4154;1.2951,-2.8117,.6561;1.9226,-3.4499,.278;-2.3567,1.1634,-.3852;-2.5926,2.1364,-.2077;1.8362,-2.0658,1.2318;-2.05,.727,.4819;-3.0123,3.6141,.0963;-2.3266,4.2375,-.1796;2.3993,-1.0143,1.9122;3.366,-1.0613,1.8997;-1.3686,-.0456,1.6734;-1.4417,.441,2.5055;-.4475,.7536,-2.754; 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:.7116,.0864,-1.2474;.1878,-1.2621,-1.1495;.9657,.5333,.0874;1.9181,.0252,-1.9573;-.2569,.9756,-1.8338;-1.5487,1.1226,-1.0153;.8655,-2.3229,-.0946;2.1576,-.2465,1.3636;-3.7952,3.8568,-.4169;-.4352,.0242,1.4154;1.2951,-2.8117,.6561;1.9226,-3.4499,.278;-2.3567,1.1634,-.3852;-2.5926,2.1364,-.2077;1.8362,-2.0658,1.2318;-2.05,.727,.4819;-3.0123,3.6141,.0963;-2.3266,4.2375,-.1796;2.3993,-1.0143,1.9122;3.366,-1.0613,1.8997;-1.3686,-.0456,1.6734;-1.4417,.441,2.5055;-.4475,.7536,-2.754; 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/ CONF115 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 46 679.3251196895 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) -0.0214384288 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.449903 0.000000 1.430398 2.314847 0.000000 1.401216 2.302962 2.312113 0.000000 1.439675 2.381897 2.319807 2.376839 0.000000 2.497289 2.952955 2.808099 3.756385 1.536327 0.000000 2.675326 1.642413 2.863801 3.176685 3.894263 4.306678 0.000000 3.003265 3.350778 1.912521 3.340604 4.188993 4.612045 2.847408 0.000000 5.934366 6.527136 5.828004 7.049521 4.777882 3.588972 7.746898 7.446032 0.000000 2.899906 2.936235 1.996326 4.112539 3.390320 2.890390 3.079159 2.607497 5.416129 0.000000 3.516031 2.624429 3.408940 3.907144 4.790848 5.134100 0.993477 2.797254 8.457548 3.407775 0.000000 4.037207 3.135979 4.101007 4.131968 5.366204 5.884787 1.589520 3.390499 9.303989 4.350054 0.971663 0.000000 3.364166 3.597415 3.414445 4.694778 2.557921 1.025472 4.756162 5.042340 3.053635 2.869038 5.497318 6.327316 0.000000 4.025042 4.490751 3.913831 5.278690 3.073611 1.664260 5.644122 5.541806 2.109480 3.427709 6.351595 7.199269 1.016771 0.000000 3.470361 3.005705 2.970353 3.814378 4.798958 5.164608 1.663730 1.852141 8.337129 3.092166 1.086583 1.683157 5.533770 6.272507 0.000000 3.320719 3.409647 3.047533 4.710413 2.939321 1.627711 4.258462 4.407867 3.694439 1.993133 4.872580 5.768023 1.017976 1.660151 4.844039 0.000000 5.302612 5.964033 5.031467 6.434779 4.275404 3.096056 7.093793 6.575612 0.967043 4.611725 7.756108 8.618984 2.582182 1.565983 7.553713 3.067560 0.000000 5.253760 6.124333 4.962955 6.238624 4.202292 3.317521 7.296235 6.526552 1.535582 4.885913 7.968992 8.795505 3.081077 2.118058 7.684526 3.582908 0.966915 0.000000 3.747407 3.785016 2.789326 4.035430 5.004814 5.359436 2.844723 0.974062 8.217294 3.059455 2.455120 2.971493 5.713115 6.272118 1.373153 4.987409 7.348819 7.368231 0.000000 4.274088 4.409042 3.404248 4.260671 5.586975 6.117301 3.438336 1.552863 8.990918 3.982791 2.983206 3.227852 6.551268 7.083130 1.948213 5.877184 8.111358 8.050200 0.967916 0.000000 3.588293 3.445444 2.880916 4.897907 3.818342 2.937086 3.647348 3.545524 5.048400 0.970899 3.972535 4.936444 2.583740 3.130105 3.814037 1.575103 4.310752 4.764066 3.897783 4.847627 0.000000 4.341290 4.349125 3.413416 5.601574 4.529857 3.587810 4.441043 3.838185 5.074147 1.541107 4.635711 5.605291 3.116901 3.400019 4.318644 2.132329 4.282497 4.733534 4.150098 5.073237 0.966706 0.000000 2.014531 2.653415 3.181037 2.600291 0.965567 2.090868 4.273278 4.974116 5.128265 4.232665 5.232213 5.699121 3.069888 3.605172 5.389897 3.611038 4.783834 4.721832 5.744812 6.284408 4.592271 5.361755 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:-.4354,-1.2479,.0999;-.996,-.8302,-1.1704;-.4453,-.1029,.9572;-1.2733,-2.237,.6318;.9316,-1.6728,-.0533;1.8789,-.5692,-.5482;-2.3191,.1426,-1.1946;-1.9672,.9061,1.5259;5.314,.2221,.126;.078,1.606,.0677;-3.0397,.8122,-1.0559;-3.8918,.3727,-1.214;2.4243,.2409,-.861;3.2451,.3392,-.269;-2.9739,1.1156,-.0146;1.8163,1.047,-.7311;4.5325,.5375,.6003;4.496,.0066,1.4076;-2.7243,1.4709,1.2881;-3.4503,1.2091,1.8722;.675,2.1095,-.5091;.9783,2.8561,.0248;1.0087,-2.4699,-.5928; 1.1410750 0.5009781 0.4235686 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= 2.35D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.015724934994 -784.015724935 1 7.814041044232e+02 -3.204314204649e+03 9.595791116139e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT118.800S Wed Jun 28 22:50:13 2023 -24.65891 -24.65799 -24.64644 -19.20771 -19.18225 -19.16695 -19.15331 -19.14900 -19.13231 -6.86577 -1.20908 -1.16818 -1.16207 -1.10748 -1.08695 -1.05353 -1.03997 -1.03479 -1.01850 -0.60833 -0.59625 -0.58808 -0.58537 -0.57668 -0.56356 -0.55284 -0.55210 -0.53619 -0.50969 -0.50615 -0.45236 -0.44780 -0.43526 -0.43015 -0.42682 -0.41894 -0.41734 -0.40771 -0.40115 -0.39701 -0.38099 -0.37021 -0.36239 -0.35164 -0.34504 -0.33461 -0.01041 0.01073 0.02005 0.03080 0.04670 0.06722 0.07839 0.08826 0.10399 0.11408 0.11728 0.12507 0.13428 0.13630 0.14005 0.14737 0.15261 0.15684 0.16421 0.17119 0.17553 0.17916 0.19406 0.20283 0.20871 0.20967 0.21414 0.22247 0.22972 0.23368 0.24478 0.24785 0.25765 0.26299 0.26839 0.27306 0.28095 0.28130 0.29261 0.30210 0.31067 0.31407 0.31873 0.33565 0.33753 0.34437 0.35660 0.35753 0.36775 0.38603 0.41959 0.42906 0.45208 0.46600 0.47931 0.48284 0.48662 0.49338 0.49988 0.50638 0.50714 0.51473 0.52527 0.53294 0.54508 0.55256 0.55741 0.59748 0.61446 0.63235 0.66077 0.66968 0.67851 0.75936 0.88852 0.91341 0.92863 0.94054 0.94622 0.96527 0.96753 0.98108 0.98905 1.00287 1.00611 1.01000 1.02210 1.03800 1.06166 1.06832 1.08038 1.10391 1.11062 1.16181 1.16982 1.19757 1.20563 1.21583 1.23867 1.25794 1.27918 1.29441 1.31884 1.33052 1.34590 1.35456 1.36329 1.36493 1.38390 1.40261 1.40902 1.41332 1.42477 1.43768 1.44575 1.44984 1.45866 1.46760 1.48493 1.51001 1.53032 1.54384 1.57990 1.58274 1.60268 1.62211 1.63895 1.65420 1.66547 1.70008 1.75688 1.78166 1.78907 1.82498 1.83504 1.87615 1.91066 1.94516 1.96506 1.98186 1.99532 2.00666 2.03147 2.04963 2.07098 2.08800 2.12424 2.15681 2.16978 2.20734 2.24184 2.26743 2.28795 2.35731 2.37738 2.41809 2.49789 2.55517 2.56550 2.58351 2.60008 2.62168 2.65815 2.67239 2.69775 2.72681 2.76588 2.78846 2.79621 2.81474 3.09232 3.09969 3.10841 3.12514 3.12984 3.15952 3.18877 3.19183 3.21327 3.24399 3.25684 3.26616 3.28267 3.29784 3.31935 3.32834 3.47214 3.49047 3.53104 3.63450 3.66769 3.67566 3.76186 3.77279 3.79666 3.80252 3.82392 3.83070 3.84261 3.84776 3.85041 3.85736 3.86515 3.87430 3.88693 3.90952 3.93007 3.95693 3.98988 4.08035 4.20583 4.22311 4.35184 4.63762 4.65378 4.94058 4.94869 4.97286 5.02964 5.10203 5.10997 5.27971 5.32518 5.35502 5.38242 5.53697 5.58130 5.58804 5.60843 5.61588 5.71269 5.74607 5.78156 6.29123 6.34842 6.36132 6.39879 6.44547 6.49191 6.55484 6.59533 6.62022 14.53327 49.82140 49.83629 49.86507 49.87168 49.89725 49.94219 66.82704 66.83480 66.84110 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 0.954758 -0.474882 -0.459511 -0.421791 -0.759381 0.513938 0.405878 0.348598 0.341582 0.345629 -0.521044 0.379441 -0.723291 0.562201 0.559897 0.511771 -0.651328 0.338165 -0.612841 0.351717 -0.649424 0.332318 0.327599 1.00000 0.1596 3.4449 1.5845 3.7951 24.1770 -58.5480 -55.6610 -11.3985 3.3022 8.9435 54.1877 -28.5374 -25.6503 -11.3985 3.3022 8.9435 36.1567 14.0321 20.3051 25.3268 -0.6665 20.2671 -18.4423 0.4802 -5.9353 -11.1845 -132.3801 -624.3400 -279.3996 -196.3581 90.1094 2.7580 51.8719 -0.6600 17.1711 -473.1022 -231.2793 -179.6395 5.4006 -8.7116 -23.1461 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ10 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF115 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0157249 RMSD=2.427e-09 Dipole=-0.0042132,0.3012956,1.4623988 Quadrupole=3.6942903,11.6668744,-15.3611647,-30.7359805,13.3587387,-4.947858 PG=C01 [X(B1F3H13O6)] 0 0.7115689556 0.0863588843 -1.2474294024 0 0.1877782589 -1.2620769802 -1.1495425047 0 0.9656952628 0.5333067458 0.0873728023 0 1.9181307038 0.0252025788 -1.9572701694 0 -0.2569051541 0.9756490343 -1.8338468919 0 -1.5487074047 1.1225716268 -1.0153356222 0 0.8654581448 -2.3229466457 -0.0946362449 0 2.1576337806 -0.2465429416 1.3636379567 0 -3.7951715977 3.8567890863 -0.4168567182 0 -0.435248959 0.0242463799 1.4153523333 0 1.2950522574 -2.8116844013 0.6560844044 0 1.9226213989 -3.4499329926 0.2780314214 0 -2.3566743615 1.1633881539 -0.3851637342 0 -2.5925718432 2.1363552266 -0.207652913 0 1.8361986063 -2.0658106974 1.2318408688 0 -2.0499771924 0.7270265021 0.4819009485 0 -3.0122754157 3.6141074206 0.096321308 0 -2.3265563907 4.237454947 -0.1796333038 0 2.3993220802 -1.0143341388 1.9121632401 0 3.3660195051 -1.0612727969 1.8997375027 0 -1.3686143967 -0.0456434741 1.6734022964 0 -1.4416907178 0.4409598609 2.5055068985 0 -0.4475095489 0.7535539835 -2.7539899766 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:.7116,.0864,-1.2474;.1878,-1.2621,-1.1495;.9657,.5333,.0874;1.9181,.0252,-1.9573;-.2569,.9756,-1.8338;-1.5487,1.1226,-1.0153;.8655,-2.3229,-.0946;2.1576,-.2465,1.3636;-3.7952,3.8568,-.4169;-.4352,.0242,1.4154;1.2951,-2.8117,.6561;1.9226,-3.4499,.278;-2.3567,1.1634,-.3852;-2.5926,2.1364,-.2077;1.8362,-2.0658,1.2318;-2.05,.727,.4819;-3.0123,3.6141,.0963;-2.3266,4.2375,-.1796;2.3993,-1.0143,1.9122;3.366,-1.0613,1.8997;-1.3686,-.0456,1.6734;-1.4417,.441,2.5055;-.4475,.7536,-2.754; 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/ CONF115 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 46 679.3251196895 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) -0.0214384288 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.449903 0.000000 1.430398 2.314847 0.000000 1.401216 2.302962 2.312113 0.000000 1.439675 2.381897 2.319807 2.376839 0.000000 2.497289 2.952955 2.808099 3.756385 1.536327 0.000000 2.675326 1.642413 2.863801 3.176685 3.894263 4.306678 0.000000 3.003265 3.350778 1.912521 3.340604 4.188993 4.612045 2.847408 0.000000 5.934366 6.527136 5.828004 7.049521 4.777882 3.588972 7.746898 7.446032 0.000000 2.899906 2.936235 1.996326 4.112539 3.390320 2.890390 3.079159 2.607497 5.416129 0.000000 3.516031 2.624429 3.408940 3.907144 4.790848 5.134100 0.993477 2.797254 8.457548 3.407775 0.000000 4.037207 3.135979 4.101007 4.131968 5.366204 5.884787 1.589520 3.390499 9.303989 4.350054 0.971663 0.000000 3.364166 3.597415 3.414445 4.694778 2.557921 1.025472 4.756162 5.042340 3.053635 2.869038 5.497318 6.327316 0.000000 4.025042 4.490751 3.913831 5.278690 3.073611 1.664260 5.644122 5.541806 2.109480 3.427709 6.351595 7.199269 1.016771 0.000000 3.470361 3.005705 2.970353 3.814378 4.798958 5.164608 1.663730 1.852141 8.337129 3.092166 1.086583 1.683157 5.533770 6.272507 0.000000 3.320719 3.409647 3.047533 4.710413 2.939321 1.627711 4.258462 4.407867 3.694439 1.993133 4.872580 5.768023 1.017976 1.660151 4.844039 0.000000 5.302612 5.964033 5.031467 6.434779 4.275404 3.096056 7.093793 6.575612 0.967043 4.611725 7.756108 8.618984 2.582182 1.565983 7.553713 3.067560 0.000000 5.253760 6.124333 4.962955 6.238624 4.202292 3.317521 7.296235 6.526552 1.535582 4.885913 7.968992 8.795505 3.081077 2.118058 7.684526 3.582908 0.966915 0.000000 3.747407 3.785016 2.789326 4.035430 5.004814 5.359436 2.844723 0.974062 8.217294 3.059455 2.455120 2.971493 5.713115 6.272118 1.373153 4.987409 7.348819 7.368231 0.000000 4.274088 4.409042 3.404248 4.260671 5.586975 6.117301 3.438336 1.552863 8.990918 3.982791 2.983206 3.227852 6.551268 7.083130 1.948213 5.877184 8.111358 8.050200 0.967916 0.000000 3.588293 3.445444 2.880916 4.897907 3.818342 2.937086 3.647348 3.545524 5.048400 0.970899 3.972535 4.936444 2.583740 3.130105 3.814037 1.575103 4.310752 4.764066 3.897783 4.847627 0.000000 4.341290 4.349125 3.413416 5.601574 4.529857 3.587810 4.441043 3.838185 5.074147 1.541107 4.635711 5.605291 3.116901 3.400019 4.318644 2.132329 4.282497 4.733534 4.150098 5.073237 0.966706 0.000000 2.014531 2.653415 3.181037 2.600291 0.965567 2.090868 4.273278 4.974116 5.128265 4.232665 5.232213 5.699121 3.069888 3.605172 5.389897 3.611038 4.783834 4.721832 5.744812 6.284408 4.592271 5.361755 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:-.4354,-1.2479,.0999;-.996,-.8302,-1.1704;-.4453,-.1029,.9572;-1.2733,-2.237,.6318;.9316,-1.6728,-.0533;1.8789,-.5692,-.5482;-2.3191,.1426,-1.1946;-1.9672,.9061,1.5259;5.314,.2221,.126;.078,1.606,.0677;-3.0397,.8122,-1.0559;-3.8918,.3727,-1.214;2.4243,.2409,-.861;3.2451,.3392,-.269;-2.9739,1.1156,-.0146;1.8163,1.047,-.7311;4.5325,.5375,.6003;4.496,.0066,1.4076;-2.7243,1.4709,1.2881;-3.4503,1.2091,1.8722;.675,2.1095,-.5091;.9783,2.8561,.0248;1.0087,-2.4699,-.5928; 1.1410750 0.5009781 0.4235686 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= 2.35D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.015724934994 -784.015724935 1 7.814041044232e+02 -3.204314204649e+03 9.595791116139e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1132.500S Wed Jun 28 22:52:53 2023 -24.65891 -24.65799 -24.64644 -19.20771 -19.18225 -19.16695 -19.15331 -19.14900 -19.13231 -6.86577 -1.20908 -1.16818 -1.16207 -1.10748 -1.08695 -1.05353 -1.03997 -1.03479 -1.01850 -0.60833 -0.59625 -0.58808 -0.58537 -0.57668 -0.56356 -0.55284 -0.55210 -0.53619 -0.50969 -0.50615 -0.45236 -0.44780 -0.43526 -0.43015 -0.42682 -0.41894 -0.41734 -0.40771 -0.40115 -0.39701 -0.38099 -0.37021 -0.36239 -0.35164 -0.34504 -0.33461 -0.01041 0.01073 0.02005 0.03080 0.04670 0.06722 0.07839 0.08826 0.10399 0.11408 0.11728 0.12507 0.13428 0.13630 0.14005 0.14737 0.15261 0.15684 0.16421 0.17119 0.17553 0.17916 0.19406 0.20283 0.20871 0.20967 0.21414 0.22247 0.22972 0.23368 0.24478 0.24785 0.25765 0.26299 0.26839 0.27306 0.28095 0.28130 0.29261 0.30210 0.31067 0.31407 0.31873 0.33565 0.33753 0.34437 0.35660 0.35753 0.36775 0.38603 0.41959 0.42906 0.45208 0.46600 0.47931 0.48284 0.48662 0.49338 0.49988 0.50638 0.50714 0.51473 0.52527 0.53294 0.54508 0.55256 0.55741 0.59748 0.61446 0.63235 0.66077 0.66968 0.67851 0.75936 0.88852 0.91341 0.92863 0.94054 0.94622 0.96527 0.96753 0.98108 0.98905 1.00287 1.00611 1.01000 1.02210 1.03800 1.06166 1.06832 1.08038 1.10391 1.11062 1.16181 1.16982 1.19757 1.20563 1.21583 1.23867 1.25794 1.27918 1.29441 1.31884 1.33052 1.34590 1.35456 1.36329 1.36493 1.38390 1.40261 1.40902 1.41332 1.42477 1.43768 1.44575 1.44984 1.45866 1.46760 1.48493 1.51001 1.53032 1.54384 1.57990 1.58274 1.60268 1.62211 1.63895 1.65420 1.66547 1.70008 1.75688 1.78166 1.78907 1.82498 1.83504 1.87615 1.91066 1.94516 1.96506 1.98186 1.99532 2.00666 2.03147 2.04963 2.07098 2.08800 2.12424 2.15681 2.16978 2.20734 2.24184 2.26743 2.28795 2.35731 2.37738 2.41809 2.49789 2.55517 2.56550 2.58351 2.60008 2.62168 2.65815 2.67239 2.69775 2.72681 2.76588 2.78846 2.79621 2.81474 3.09232 3.09969 3.10841 3.12514 3.12984 3.15952 3.18877 3.19183 3.21327 3.24399 3.25684 3.26616 3.28267 3.29784 3.31935 3.32834 3.47214 3.49047 3.53104 3.63450 3.66769 3.67566 3.76186 3.77279 3.79666 3.80252 3.82392 3.83070 3.84261 3.84776 3.85041 3.85736 3.86515 3.87430 3.88693 3.90952 3.93007 3.95693 3.98988 4.08035 4.20583 4.22311 4.35184 4.63762 4.65378 4.94058 4.94869 4.97286 5.02964 5.10203 5.10997 5.27971 5.32518 5.35502 5.38242 5.53697 5.58130 5.58804 5.60843 5.61588 5.71269 5.74607 5.78156 6.29123 6.34842 6.36132 6.39879 6.44547 6.49191 6.55484 6.59533 6.62022 14.53327 49.82140 49.83629 49.86507 49.87168 49.89725 49.94219 66.82704 66.83480 66.84110 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 0.954758 -0.474882 -0.459511 -0.421791 -0.759381 0.513938 0.405878 0.348598 0.341582 0.345629 -0.521044 0.379441 -0.723291 0.562201 0.559897 0.511771 -0.651328 0.338165 -0.612841 0.351717 -0.649424 0.332318 0.327599 1.00000 0.1596 3.4449 1.5845 3.7951 24.1770 -58.5480 -55.6610 -11.3985 3.3022 8.9435 54.1877 -28.5374 -25.6503 -11.3985 3.3022 8.9435 36.1567 14.0321 20.3051 25.3268 -0.6665 20.2671 -18.4423 0.4802 -5.9353 -11.1845 -132.3801 -624.3400 -279.3996 -196.3581 90.1094 2.7580 51.8719 -0.6600 17.1711 -473.1022 -231.2793 -179.6395 5.4006 -8.7116 -23.1461 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ10 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/CONF115 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0157249 RMSD=2.427e-09 Dipole=-0.0042132,0.3012956,1.4623988 Quadrupole=3.6942903,11.6668744,-15.3611647,-30.7359805,13.3587387,-4.947858 PG=C01 [X(B1F3H13O6)] 0 0.7115689556 0.0863588843 -1.2474294024 0 0.1877782589 -1.2620769802 -1.1495425047 0 0.9656952628 0.5333067458 0.0873728023 0 1.9181307038 0.0252025788 -1.9572701694 0 -0.2569051541 0.9756490343 -1.8338468919 0 -1.5487074047 1.1225716268 -1.0153356222 0 0.8654581448 -2.3229466457 -0.0946362449 0 2.1576337806 -0.2465429416 1.3636379567 0 -3.7951715977 3.8567890863 -0.4168567182 0 -0.435248959 0.0242463799 1.4153523333 0 1.2950522574 -2.8116844013 0.6560844044 0 1.9226213989 -3.4499329926 0.2780314214 0 -2.3566743615 1.1633881539 -0.3851637342 0 -2.5925718432 2.1363552266 -0.207652913 0 1.8361986063 -2.0658106974 1.2318408688 0 -2.0499771924 0.7270265021 0.4819009485 0 -3.0122754157 3.6141074206 0.096321308 0 -2.3265563907 4.237454947 -0.1796333038 0 2.3993220802 -1.0143341388 1.9121632401 0 3.3660195051 -1.0612727969 1.8997375027 0 -1.3686143967 -0.0456434741 1.6734022964 0 -1.4416907178 0.4409598609 2.5055068985 0 -0.4475095489 0.7535539835 -2.7539899766 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:.7116,.0864,-1.2474;.1878,-1.2621,-1.1495;.9657,.5333,.0874;1.9181,.0252,-1.9573;-.2569,.9756,-1.8338;-1.5487,1.1226,-1.0153;.8655,-2.3229,-.0946;2.1576,-.2465,1.3636;-3.7952,3.8568,-.4169;-.4352,.0242,1.4154;1.2951,-2.8117,.6561;1.9226,-3.4499,.278;-2.3567,1.1634,-.3852;-2.5926,2.1364,-.2077;1.8362,-2.0658,1.2318;-2.05,.727,.4819;-3.0123,3.6141,.0963;-2.3266,4.2375,-.1796;2.3993,-1.0143,1.9122;3.366,-1.0613,1.8997;-1.3686,-.0456,1.6734;-1.4417,.441,2.5055;-.4475,.7536,-2.754; 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/ CONF115 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 46 679.3251196895 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) -0.0214384288 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.449903 0.000000 1.430398 2.314847 0.000000 1.401216 2.302962 2.312113 0.000000 1.439675 2.381897 2.319807 2.376839 0.000000 2.497289 2.952955 2.808099 3.756385 1.536327 0.000000 2.675326 1.642413 2.863801 3.176685 3.894263 4.306678 0.000000 3.003265 3.350778 1.912521 3.340604 4.188993 4.612045 2.847408 0.000000 5.934366 6.527136 5.828004 7.049521 4.777882 3.588972 7.746898 7.446032 0.000000 2.899906 2.936235 1.996326 4.112539 3.390320 2.890390 3.079159 2.607497 5.416129 0.000000 3.516031 2.624429 3.408940 3.907144 4.790848 5.134100 0.993477 2.797254 8.457548 3.407775 0.000000 4.037207 3.135979 4.101007 4.131968 5.366204 5.884787 1.589520 3.390499 9.303989 4.350054 0.971663 0.000000 3.364166 3.597415 3.414445 4.694778 2.557921 1.025472 4.756162 5.042340 3.053635 2.869038 5.497318 6.327316 0.000000 4.025042 4.490751 3.913831 5.278690 3.073611 1.664260 5.644122 5.541806 2.109480 3.427709 6.351595 7.199269 1.016771 0.000000 3.470361 3.005705 2.970353 3.814378 4.798958 5.164608 1.663730 1.852141 8.337129 3.092166 1.086583 1.683157 5.533770 6.272507 0.000000 3.320719 3.409647 3.047533 4.710413 2.939321 1.627711 4.258462 4.407867 3.694439 1.993133 4.872580 5.768023 1.017976 1.660151 4.844039 0.000000 5.302612 5.964033 5.031467 6.434779 4.275404 3.096056 7.093793 6.575612 0.967043 4.611725 7.756108 8.618984 2.582182 1.565983 7.553713 3.067560 0.000000 5.253760 6.124333 4.962955 6.238624 4.202292 3.317521 7.296235 6.526552 1.535582 4.885913 7.968992 8.795505 3.081077 2.118058 7.684526 3.582908 0.966915 0.000000 3.747407 3.785016 2.789326 4.035430 5.004814 5.359436 2.844723 0.974062 8.217294 3.059455 2.455120 2.971493 5.713115 6.272118 1.373153 4.987409 7.348819 7.368231 0.000000 4.274088 4.409042 3.404248 4.260671 5.586975 6.117301 3.438336 1.552863 8.990918 3.982791 2.983206 3.227852 6.551268 7.083130 1.948213 5.877184 8.111358 8.050200 0.967916 0.000000 3.588293 3.445444 2.880916 4.897907 3.818342 2.937086 3.647348 3.545524 5.048400 0.970899 3.972535 4.936444 2.583740 3.130105 3.814037 1.575103 4.310752 4.764066 3.897783 4.847627 0.000000 4.341290 4.349125 3.413416 5.601574 4.529857 3.587810 4.441043 3.838185 5.074147 1.541107 4.635711 5.605291 3.116901 3.400019 4.318644 2.132329 4.282497 4.733534 4.150098 5.073237 0.966706 0.000000 2.014531 2.653415 3.181037 2.600291 0.965567 2.090868 4.273278 4.974116 5.128265 4.232665 5.232213 5.699121 3.069888 3.605172 5.389897 3.611038 4.783834 4.721832 5.744812 6.284408 4.592271 5.361755 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:-.4354,-1.2479,.0999;-.996,-.8302,-1.1704;-.4453,-.1029,.9572;-1.2733,-2.237,.6318;.9316,-1.6728,-.0533;1.8789,-.5692,-.5482;-2.3191,.1426,-1.1946;-1.9672,.9061,1.5259;5.314,.2221,.126;.078,1.606,.0677;-3.0397,.8122,-1.0559;-3.8918,.3727,-1.214;2.4243,.2409,-.861;3.2451,.3392,-.269;-2.9739,1.1156,-.0146;1.8163,1.047,-.7311;4.5325,.5375,.6003;4.496,.0066,1.4076;-2.7243,1.4709,1.2881;-3.4503,1.2091,1.8722;.675,2.1095,-.5091;.9783,2.8561,.0248;1.0087,-2.4699,-.5928; 1.1410750 0.5009781 0.4235686 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 507 RedAO= T EigKep= 6.17D-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= 554 554 554 554 554 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.020659074771 -784.054097818152 -0.033438743381 -784.054246577859 -0.000148759707 -784.054396931112 -0.000150353253 -784.054404451981 -0.000007520870 -784.054405240038 -0.000000788057 -784.054405258994 -0.000000018956 -784.054405266227 -0.000000007233 -784.054405266260 -0.000000000033 -784.054405266 9 7.812916822377e+02 -3.204499732994e+03 9.598383818127e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414924614 LenY= 1414602558 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1916.200S Wed Jun 28 22:56:54 2023 -24.65700 -24.65618 -24.64451 -19.20705 -19.18169 -19.16666 -19.15299 -19.14877 -19.13055 -6.85567 -1.20538 -1.16538 -1.15893 -1.10623 -1.08590 -1.05233 -1.03891 -1.03361 -1.01591 -0.60655 -0.59472 -0.58679 -0.58298 -0.57547 -0.56194 -0.55168 -0.55080 -0.53312 -0.50672 -0.50318 -0.45150 -0.44730 -0.43483 -0.42910 -0.42635 -0.41807 -0.41718 -0.40773 -0.40034 -0.39625 -0.38018 -0.36913 -0.36254 -0.35194 -0.34525 -0.33404 -0.01101 0.01023 0.01930 0.02997 0.04531 0.06504 0.07615 0.08614 0.10181 0.11119 0.11478 0.12327 0.13066 0.13473 0.13747 0.14399 0.15036 0.15478 0.16077 0.16880 0.17158 0.17625 0.18766 0.19975 0.20129 0.20581 0.20830 0.21796 0.22512 0.22791 0.23395 0.23751 0.24820 0.25838 0.26097 0.26516 0.26998 0.27683 0.28786 0.29328 0.30231 0.30731 0.30837 0.31659 0.32632 0.33144 0.34637 0.34890 0.35703 0.37855 0.38193 0.40021 0.41066 0.41849 0.43021 0.44346 0.46069 0.46475 0.47391 0.47755 0.48279 0.49431 0.49588 0.50026 0.51011 0.51901 0.52855 0.53281 0.54577 0.55091 0.56061 0.58537 0.59056 0.61315 0.61979 0.62637 0.62886 0.64044 0.65979 0.66801 0.67881 0.68481 0.70712 0.72125 0.72774 0.73690 0.76425 0.77907 0.78765 0.79550 0.80756 0.82415 0.83711 0.84137 0.84676 0.85680 0.86691 0.87936 0.88687 0.89213 0.90612 0.92098 0.93429 0.94068 0.94794 0.95974 0.97878 0.99595 1.00626 1.01288 1.01712 1.01955 1.02877 1.03344 1.05487 1.06223 1.06486 1.08310 1.08621 1.08907 1.10621 1.11352 1.12540 1.13385 1.14726 1.15128 1.17008 1.17164 1.18022 1.19738 1.20811 1.21619 1.21974 1.22810 1.23311 1.25293 1.26065 1.27866 1.28651 1.30223 1.31113 1.31398 1.32927 1.34156 1.34908 1.35399 1.36036 1.36468 1.37946 1.37969 1.40721 1.41394 1.42132 1.43268 1.44845 1.45295 1.46730 1.47667 1.48548 1.49850 1.51120 1.52465 1.53145 1.54846 1.55635 1.55978 1.57803 1.59365 1.60370 1.61188 1.62640 1.63236 1.64513 1.65965 1.66950 1.68477 1.70862 1.73259 1.73325 1.75617 1.77027 1.80273 1.80862 1.82480 1.84269 1.85269 1.87784 1.92355 1.95598 1.96779 1.99825 2.00952 2.03758 2.11226 2.11669 2.15318 2.22838 2.23882 2.24062 2.26563 2.28677 2.30177 2.39313 2.47306 2.51196 2.54496 2.60601 2.65610 2.66256 2.69409 2.70663 2.72164 2.75412 2.76435 2.78088 2.78633 2.80876 2.81536 2.85330 2.90831 2.92171 2.95285 2.96754 3.00804 3.02498 3.11671 3.13686 3.16001 3.17796 3.18295 3.20451 3.20910 3.24180 3.25801 3.28064 3.29521 3.31019 3.32114 3.33762 3.35771 3.37391 3.39526 3.39915 3.40682 3.41993 3.44006 3.45595 3.47871 3.48309 3.49070 3.49934 3.52134 3.54430 3.57301 3.64396 3.65588 3.70741 3.73180 3.74244 3.76562 3.87898 3.91297 3.91820 3.97361 3.99939 4.00254 4.02493 4.02802 4.03641 4.07291 4.08014 4.10100 4.10806 4.13128 4.20771 4.22270 4.22885 4.28997 4.30710 4.33063 4.34466 4.37499 4.41899 4.46344 4.55276 4.57736 4.59951 4.64614 4.65781 4.66201 4.67344 4.68540 4.69036 4.71573 4.73114 4.74502 4.75309 4.76676 4.77582 4.82015 4.85371 4.85893 4.87515 4.89456 4.89818 4.91267 4.94119 4.95457 4.98184 4.99642 5.00824 5.02226 5.03842 5.04801 5.08098 5.09265 5.09875 5.12044 5.14253 5.14330 5.14712 5.15304 5.17850 5.21187 5.21380 5.25012 5.26782 5.27382 5.27974 5.29683 5.30568 5.31521 5.34957 5.35758 5.37753 5.39824 5.41715 5.43503 5.44118 5.46505 5.48384 5.52286 5.53615 5.56806 5.57702 5.58322 5.59779 5.61635 5.62491 5.64167 5.66230 5.68124 5.70607 5.71604 5.73606 5.74261 5.77508 5.83161 5.85659 5.88620 5.89494 5.96147 6.14498 6.39008 6.45839 6.47497 6.50240 6.55598 6.58341 6.64566 6.64810 6.65249 6.65674 6.67216 6.68113 6.70592 6.71976 6.73543 6.75761 6.77707 6.79286 6.85553 6.86797 6.89307 6.93003 6.94674 6.95737 6.97716 6.99240 7.00409 7.01362 7.02879 7.07173 7.08087 7.10137 7.13560 7.15800 7.20846 7.30875 7.35590 7.38855 7.43737 7.45773 7.65697 8.02716 8.06848 14.33903 14.35522 14.36581 14.37602 14.38338 14.38642 14.39158 14.39331 14.40542 14.40816 14.42994 14.43168 14.44485 14.45859 14.46535 14.47466 14.49671 14.54227 14.64211 14.64868 14.66413 14.67358 14.79919 14.86205 14.88474 14.94431 14.97218 15.02557 15.04907 15.06104 16.02006 19.33690 19.34223 19.35352 19.36490 19.38604 19.39245 19.41031 19.43878 19.45610 19.50293 19.53728 19.56779 19.58484 19.61604 19.63922 49.92638 49.95582 49.98821 50.03007 50.03538 50.16482 66.97708 67.05269 67.07371 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 1.246454 -0.500736 -0.458681 -0.455852 -1.041312 0.658965 0.459069 0.386005 0.312798 0.403927 -0.572878 0.321480 -0.891143 0.644316 0.693175 0.605849 -0.637112 0.307305 -0.666232 0.306379 -0.718134 0.296348 0.300008 1.00000 0.1831 3.6972 1.3879 3.9533 23.7948 -57.8165 -55.0515 -11.3288 3.2305 8.6796 53.4859 -28.1254 -25.3605 -11.3288 3.2305 8.6796 35.2280 15.3033 19.2725 24.4957 2.2366 18.9461 -18.1999 0.9273 -6.1490 -10.9729 -147.3251 -620.2305 -278.2792 -190.4543 86.9423 1.6009 50.9222 -0.6492 16.2999 -466.9247 -230.3044 -177.6322 5.8300 -8.7251 -23.4891 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ10 LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF115water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0544053 RMSD=6.475e-09 Dipole=-0.0868781,0.2388699,1.5344481 Quadrupole=3.6709929,11.5117535,-15.1827464,-30.3143129,13.1567614,-5.0062875 PG=C01 [X(B1F3H13O6)] 0 0.7115689556 0.0863588843 -1.2474294024 0 0.1877782589 -1.2620769802 -1.1495425047 0 0.9656952628 0.5333067458 0.0873728023 0 1.9181307038 0.0252025788 -1.9572701694 0 -0.2569051541 0.9756490343 -1.8338468919 0 -1.5487074047 1.1225716268 -1.0153356222 0 0.8654581448 -2.3229466457 -0.0946362449 0 2.1576337806 -0.2465429416 1.3636379567 0 -3.7951715977 3.8567890863 -0.4168567182 0 -0.435248959 0.0242463799 1.4153523333 0 1.2950522574 -2.8116844013 0.6560844044 0 1.9226213989 -3.4499329926 0.2780314214 0 -2.3566743615 1.1633881539 -0.3851637342 0 -2.5925718432 2.1363552266 -0.207652913 0 1.8361986063 -2.0658106974 1.2318408688 0 -2.0499771924 0.7270265021 0.4819009485 0 -3.0122754157 3.6141074206 0.096321308 0 -2.3265563907 4.237454947 -0.1796333038 0 2.3993220802 -1.0143341388 1.9121632401 0 3.3660195051 -1.0612727969 1.8997375027 0 -1.3686143967 -0.0456434741 1.6734022964 0 -1.4416907178 0.4409598609 2.5055068985 0 -0.4475095489 0.7535539835 -2.7539899766