Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization basicity/ CONF86 gas 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 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:.5566,.1772,.3214;.072,1.4934,.1272;-.2697,-.4691,1.2376;.6108,-.5095,-.8672;1.9488,.2768,.8537;-1.4155,1.6414,-.4623;2.6477,-.6625,.8275;2.3026,-2.0141,-2.0929;-4.105,4.0866,-.5839;-3.1176,-1.436,-.4153;3.3731,-1.629,.7009;3.1799,-2.3483,1.3119;-2.367,1.5202,-.7212;-2.9452,2.288,-.3814;3.3119,-1.9858,-.2439;-2.6738,.588,-.3725;-3.7609,3.4731,.0717;-4.4063,3.4211,.7818;3.0525,-2.4647,-1.6924;3.7689,-2.4436,-2.3325;-2.9536,-.7169,.2022;-2.1879,-.9709,.7372;2.0703,.8442,1.6232; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141303/Gau-37783.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141303/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/ga #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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/ CONF86 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.416 1.3928 1.3738 1.4938 1.6069 1.1711 0.9638 0.9935 1.215 0.9622 0.9615 0.9619 0.9634 1.0118 1.0194 1.0416 1.5084 1.5475 1.453 0.961 0.961 0.968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.5735 111.0654 107.8095 111.1352 110.4564 107.7517 116.9222 119.6556 116.1864 114.506 114.0891 109.9809 108.4676 111.3744 107.6981 113.2936 119.3444 107.3367 122.8623 112.0488 107.0622 119.4545 116.7616 107.0658 107.5692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 5 13 11 13 2 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 22 8 23 1 1 22 8 23 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 166.1503 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.692 179.7584 173.5113 173.5763 180.1341 178.0024 176.2513 181.3904 177.7527 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 3 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 -61.0297 61.4533 179.2872 -164.0204 51.698 77.4964 -66.7852 -44.0706 171.6478 145.1384 23.6659 -73.7747 47.924 72.9296 -165.3717 -10.4034 115.2779 113.0403 -121.2784 109.5046 -109.5827 -128.1501 12.7627 -111.1568 7.9199 127.0497 -113.8737 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 657.0759496621 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= 2.83D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 47 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00053 0.00092 0.00164 0.00188 0.00248 0.00516 0.00706 0.00921 0.01298 0.01747 0.01800 0.02077 0.02470 0.02542 0.02748 0.02983 0.03119 0.03797 0.04187 0.04873 0.05626 0.05927 0.06372 0.07778 0.08553 0.10024 0.10773 0.11357 0.11794 0.12269 0.12737 0.13185 0.13823 0.14311 0.15197 0.15689 0.15845 0.16207 0.16337 0.18143 0.18738 0.21491 0.24309 0.27620 0.31207 0.39893 0.40881 0.43430 0.45106 0.45789 0.48291 0.48411 0.54160 0.54860 0.55092 0.55155 0.55204 0.55583 0.55756 0.57006 0.75000 2.20139 -2.51473940e-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 2.71063 2.65057 2.62903 2.79461 3.06184 2.33269 1.81964 1.87677 2.20026 1.82956 1.82156 1.82092 1.82519 1.92327 1.90810 1.97338 2.94814 2.90397 2.74727 1.82096 1.81978 1.84041 1.88291 1.92565 1.89693 1.93822 1.93487 1.88515 2.13813 2.13293 2.01980 2.05193 1.98206 1.91188 1.91158 1.95670 1.88107 1.97598 2.16782 1.87995 2.22343 1.90579 1.89697 2.22985 2.16438 1.89849 1.88969 2.89604 3.08484 3.18066 2.95415 2.98562 3.16111 3.13186 3.10217 3.18999 3.08656 -0.71845 1.40163 -2.81760 -2.05593 0.65972 2.16062 -1.40692 0.03345 2.74910 2.43828 0.30618 -1.95235 0.18163 1.63739 -2.51182 -0.07117 2.24444 2.06105 -1.90652 1.94615 -1.38757 -2.18100 0.76847 -2.24789 -0.01925 1.90687 -2.14767 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00003 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -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 -0.00001 0.00000 -0.00000 0.00003 0.00001 -0.00002 -0.00002 -0.00020 0.00001 0.00000 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00006 -0.00001 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00003 -0.00002 0.00001 0.00003 -0.00003 0.00001 0.00000 -0.00006 -0.00004 0.00002 -0.00001 -0.00001 -0.00002 -0.00007 -0.00013 -0.00000 0.00004 -0.00001 0.00000 0.00017 0.00002 0.00001 0.00004 0.00002 0.00002 -0.00003 -0.00003 -0.00001 -0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00023 -0.00025 -0.00023 -0.00033 -0.00047 -0.00031 -0.00045 -0.00032 -0.00046 0.00021 0.00032 -0.00002 -0.00003 0.00011 0.00010 0.00015 0.00035 0.00011 0.00031 0.00052 -0.00021 0.00042 -0.00032 -0.00025 -0.00016 -0.00018 -0.00008 -0.00005 0.00002 -0.00002 0.00005 0.00023 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00006 0.00009 0.00003 0.00020 0.00001 -0.00000 0.00002 0.00003 0.00003 0.00000 -0.00001 -0.00003 -0.00002 0.00001 0.00008 0.00004 -0.00010 0.00003 -0.00003 0.00005 -0.00006 0.00001 0.00003 -0.00001 0.00001 -0.00006 0.00005 0.00001 -0.00003 0.00002 -0.00004 -0.00012 -0.00009 -0.00004 0.00003 -0.00002 -0.00005 -0.00002 0.00000 -0.00030 -0.00006 -0.00001 -0.00020 -0.00019 -0.00019 0.00004 0.00007 0.00003 0.00006 0.00007 0.00010 -0.00015 -0.00013 -0.00005 0.00001 -0.00011 -0.00005 -0.00002 0.00000 0.00003 0.00006 0.00032 -0.00003 0.00040 0.00005 0.00034 0.00013 0.00041 0.00020 -0.00002 0.00003 -0.00004 0.00003 0.00003 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00005 0.00015 0.00003 0.00018 0.00000 -0.00000 0.00002 0.00002 0.00004 -0.00003 -0.00003 -0.00001 0.00002 -0.00002 0.00009 0.00004 -0.00016 -0.00001 -0.00001 0.00004 -0.00008 -0.00001 -0.00004 -0.00014 0.00001 -0.00002 0.00003 0.00002 0.00014 0.00004 -0.00003 -0.00008 -0.00007 -0.00002 0.00000 -0.00005 -0.00006 -0.00002 -0.00001 -0.00030 -0.00008 -0.00002 -0.00044 -0.00044 -0.00041 -0.00028 -0.00039 -0.00028 -0.00039 -0.00025 -0.00036 0.00007 0.00019 -0.00006 -0.00002 0.00001 0.00005 0.00013 0.00035 0.00015 0.00037 0.00084 -0.00024 0.00081 -0.00027 0.00009 -0.00003 0.00023 0.00012 2.71061 2.65060 2.62900 2.79464 3.06187 2.33268 1.81964 1.87677 2.20027 1.82956 1.82157 1.82092 1.82519 1.92326 1.90808 1.97333 2.94829 2.90400 2.74745 1.82096 1.81978 1.84043 1.88293 1.92569 1.89690 1.93818 1.93486 1.88516 2.13811 2.13302 2.01985 2.05177 1.98206 1.91187 1.91161 1.95662 1.88107 1.97594 2.16768 1.87996 2.22340 1.90582 1.89699 2.22999 2.16443 1.89846 1.88960 2.89597 3.08482 3.18066 2.95409 2.98556 3.16109 3.13185 3.10186 3.18991 3.08654 -0.71889 1.40120 -2.81801 -2.05621 0.65933 2.16034 -1.40731 0.03321 2.74875 2.43835 0.30637 -1.95241 0.18161 1.63739 -2.51178 -0.07104 2.24479 2.06120 -1.90615 1.94699 -1.38781 -2.18018 0.76820 -2.24781 -0.01927 1.90710 -2.14755 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.000946 0.000326 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.238255e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4344 1.4026 1.3912 1.4788 1.6203 1.2344 0.9629 0.9931 1.1643 0.9682 0.9639 0.9636 0.9659 1.0178 1.0097 1.0443 1.5601 1.5367 1.4538 0.9636 0.963 0.9739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 107.8826 110.3317 108.6861 111.0517 110.8599 108.0109 122.5056 122.2081 115.7262 117.5669 113.5639 109.5425 109.5254 112.1104 107.7774 113.2155 124.2069 107.7131 127.393 109.1934 108.6883 127.7612 124.0101 108.7753 108.2711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 5 13 11 13 2 5 13 11 6 7 14 15 16 6 7 14 15 13 11 17 19 21 13 11 17 19 22 8 23 1 1 22 8 23 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 165.9307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.7482 182.2385 169.26 171.0632 181.1181 179.4422 177.741 182.7732 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 3 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 -41.1643 80.3076 -161.4364 -117.796 37.7993 123.7944 -80.6103 1.9167 157.512 139.7031 17.5427 -111.8613 10.4066 93.8153 -143.9169 -4.0775 128.5972 118.0896 -109.2357 111.5061 -79.502 -124.9619 44.03 -128.7949 -1.1027 109.2556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0196685455 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:.5566,.1772,.3214;.072,1.4934,.1271;-.2697,-.4691,1.2376;.6107,-.5095,-.8672;1.9488,.2768,.8537;-1.4155,1.6414,-.4623;2.6477,-.6625,.8275;2.3026,-2.0141,-2.0929;-4.105,4.0866,-.5839;-3.1176,-1.436,-.4153;3.3731,-1.629,.7009;3.18,-2.3483,1.3119;-2.367,1.5202,-.7212;-2.9452,2.288,-.3814;3.3119,-1.9858,-.2439;-2.6738,.588,-.3725;-3.7609,3.4731,.0717;-4.4063,3.4211,.7818;3.0525,-2.4647,-1.6924;3.769,-2.4436,-2.3325;-2.9536,-.7169,.2022;-2.1879,-.9709,.7372;2.0703,.8442,1.6232; 0.000000 1.415981 0.000000 1.392830 2.280650 0.000000 1.373792 2.300150 2.281918 0.000000 1.493758 2.351629 2.371829 2.317319 0.000000 2.578298 1.606907 2.942294 2.982675 3.861675 0.000000 2.309548 3.431150 2.952513 2.654176 1.171132 4.845812 0.000000 3.698555 4.712422 4.482916 2.574599 3.749112 5.463181 3.236457 0.000000 6.150897 4.967637 6.227479 6.591119 7.295812 3.636866 8.375270 8.975142 0.000000 4.079777 4.364502 3.431767 3.868187 5.496504 3.517062 5.948232 5.703247 5.612729 0.000000 3.367345 4.579942 3.860544 3.367916 2.384147 5.914385 1.215023 3.016593 9.499507 6.588786 0.000000 3.773729 5.081493 3.929018 3.838018 2.935462 6.339108 1.832982 3.531908 9.903136 6.593490 0.963353 0.000000 3.382076 2.582475 3.491874 3.606708 4.759440 0.993480 5.684238 6.014864 3.102514 3.065360 6.699942 7.061728 0.000000 4.148734 3.161229 4.169035 4.550471 5.433317 1.662656 6.437979 6.998340 2.149683 3.728145 7.512328 7.866364 1.019411 0.000000 3.548230 4.768626 4.162153 3.140761 2.860468 5.962685 1.827589 2.106792 9.591694 6.455228 1.011766 1.602878 6.691096 7.578648 0.000000 3.329511 2.934061 3.080476 3.498189 4.792513 1.643480 5.596624 5.873254 3.785960 2.072500 6.529327 6.762029 1.041572 1.721577 6.516873 0.000000 5.437499 4.314325 5.393410 5.987843 6.589998 3.023405 7.664541 8.459389 0.961497 4.975009 8.793269 9.143433 2.526921 1.508376 8.940049 3.115011 0.000000 5.946903 4.919340 5.696749 6.583329 7.090753 3.695944 8.150931 9.100308 1.548798 5.165834 9.275217 9.545599 3.167218 2.184485 9.479364 3.515821 0.961040 0.000000 4.155040 5.278319 4.858435 3.235084 3.900820 6.191661 3.124316 0.962201 9.766169 6.384251 2.555189 3.009227 6.796621 7.763956 1.547513 6.622013 9.208257 9.818274 0.000000 4.922516 5.934445 5.740694 3.982730 4.567889 6.860333 3.796717 1.546615 10.377890 7.219074 3.165756 3.692950 7.480547 8.442437 2.186539 7.385184 9.873532 10.532302 0.961019 0.000000 3.624269 3.747724 2.887341 3.727115 5.044331 2.892937 5.636424 5.880343 5.001727 0.961906 6.411581 6.443110 2.490328 3.061059 6.408298 1.453032 4.269096 4.423762 6.535872 7.389137 0.000000 3.003872 3.398812 2.044874 3.258750 4.322298 2.976509 4.846311 5.409516 5.567635 1.552054 5.599952 5.571484 2.892206 3.527744 5.678097 1.974222 4.760929 4.920675 5.966251 6.861222 0.968028 0.000000 2.104939 2.579282 2.710965 3.188230 0.963769 4.139553 1.799096 4.693954 7.315612 6.022345 2.943567 3.394156 5.063879 5.590871 3.610613 5.153123 6.581874 7.021021 4.786062 5.416890 5.449419 4.712942 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:-.4494,-.477,.1516;.6497,-1.1559,-.4281;-.0559,.0299,1.3877;-.9021,.5242,-.6731;-1.5581,-1.4637,.3209;1.968,-.2862,-.7243;-2.6482,-1.0826,.516;-3.1773,1.3574,-1.5433;5.5365,-.7698,-1.2326;1.788,2.8681,.8209;-3.7787,-.6511,.6255;-3.9722,-.27,1.4889;2.7015,.3838,-.7251;3.6101,-.0599,-.5954;-3.9502,.0524,-.0811;2.4822,1.0943,.0043;4.9448,-.7521,-.4749;5.4911,-.6978,.3139;-4.0367,1.1605,-1.1578;-4.657,1.0649,-1.8856;2.0516,1.9784,1.074;1.2877,1.567,1.5033;-1.3331,-2.2822,.7773; 1.6012413 0.3574238 0.3407849 -24.78698 -24.77364 -24.77166 -19.33206 -19.30742 -19.30258 -19.30132 -19.29558 -19.28734 -6.99514 -1.34083 -1.29757 -1.28965 -1.23879 -1.21162 -1.19791 -1.18927 -1.18203 -1.17021 -0.75242 -0.74325 -0.73305 -0.72269 -0.71786 -0.71554 -0.70949 -0.69728 -0.66852 -0.64261 -0.63478 -0.60105 -0.58770 -0.56836 -0.55997 -0.55320 -0.54761 -0.53775 -0.53031 -0.52497 -0.51950 -0.50527 -0.50109 -0.50008 -0.49541 -0.48232 -0.48070 -0.13562 -0.12556 -0.10648 -0.10008 -0.08071 -0.05323 -0.04595 -0.04085 -0.03443 -0.01891 -0.00843 -0.00550 0.00647 0.01067 0.01710 0.02300 0.03105 0.03620 0.03734 0.04745 0.05296 0.05973 0.06652 0.06701 0.07145 0.07791 0.09044 0.09297 0.10659 0.10872 0.11995 0.12645 0.13609 0.13969 0.14372 0.14767 0.14910 0.15164 0.16698 0.17272 0.18035 0.18792 0.19285 0.20599 0.21702 0.22092 0.23679 0.23748 0.25726 0.26640 0.28099 0.30399 0.31996 0.33280 0.34459 0.35441 0.36056 0.36170 0.37151 0.37337 0.37928 0.39025 0.39964 0.41264 0.41866 0.43154 0.44784 0.46069 0.47323 0.49223 0.50482 0.51858 0.52315 0.61946 0.74140 0.76100 0.76851 0.78206 0.79318 0.80618 0.82056 0.83470 0.83879 0.84802 0.87090 0.87541 0.88436 0.89006 0.90135 0.90539 0.92202 0.94321 0.96594 1.04333 1.04786 1.06918 1.09681 1.09888 1.10892 1.13332 1.13765 1.15355 1.16847 1.18175 1.20858 1.21784 1.23278 1.23428 1.24192 1.26233 1.27190 1.27597 1.28524 1.30206 1.31420 1.32180 1.33304 1.34094 1.35838 1.38581 1.40989 1.42437 1.43608 1.45334 1.45805 1.48869 1.50325 1.50677 1.53138 1.54354 1.58214 1.59775 1.68673 1.70208 1.74488 1.77473 1.79400 1.80610 1.82347 1.84463 1.85997 1.87719 1.88657 1.90797 1.92746 1.94612 1.96169 1.97694 1.99494 2.08212 2.09703 2.10210 2.15273 2.18488 2.19061 2.23364 2.23928 2.32537 2.33344 2.39436 2.41775 2.42427 2.45611 2.49696 2.52423 2.55384 2.58517 2.62542 2.63031 2.70882 2.93389 2.96566 2.98739 2.99857 3.00779 3.01383 3.04661 3.06120 3.08848 3.12775 3.13054 3.14052 3.14630 3.15536 3.18128 3.21433 3.34066 3.45001 3.48374 3.51873 3.54919 3.55915 3.64092 3.64099 3.65729 3.66933 3.68145 3.68428 3.69702 3.70187 3.71380 3.71686 3.73291 3.74043 3.75196 3.78015 3.79897 3.84591 3.88398 3.96794 4.12426 4.14749 4.26336 4.52036 4.53701 4.77817 4.80242 4.80883 4.83993 4.89761 4.90151 5.12321 5.14544 5.21610 5.21684 5.36554 5.45879 5.46347 5.47881 5.55988 5.60006 5.69625 5.82560 6.16488 6.17224 6.23848 6.28155 6.31817 6.35292 6.42800 6.46282 6.50139 14.42623 49.68415 49.70852 49.71805 49.74484 49.75218 49.77741 66.70271 66.70694 66.71009 1-A. 2.8750 1.2863 -0.2056 3.1564 31.4233 -45.7053 -48.3807 -2.4863 -1.3203 -3.4257 52.3109 -24.8177 -27.4931 -2.4863 -1.3203 -3.4257 187.8447 19.1730 -12.5002 7.8760 -12.4852 -52.8994 -28.5270 3.7158 11.3221 21.7374 -325.1790 -310.0742 -251.0789 -310.2679 -32.5865 76.8216 -4.5924 13.1284 -14.9600 -542.8451 -254.7762 -103.9410 -42.0846 7.0615 -49.2248 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:.439,-.2859,.4304;.0767,1.0302,-.0104;-.6321,-.8005,1.1756;.7249,-1.0996,-.6612;1.6592,-.1885,1.2602;-1.4065,1.3884,-.5553;2.7178,-.7369,.9404;2.1595,-1.8034,-1.8784;-3.8658,4.2219,-.8309;-3.7323,-1.3608,-.022;3.6921,-1.2604,.5766;3.9626,-2.0022,1.1329;-2.3722,1.3939,-.787;-2.8234,2.2553,-.5151;3.569,-1.5809,-.3815;-2.8079,.5476,-.3574;-3.5362,3.6,-.1723;-3.8515,3.8919,.6902;3.0936,-2.0343,-1.7707;3.5405,-1.9141,-2.6152;-3.209,-.6495,.3635;-2.4177,-1.0336,.7816;1.7123,.5809,1.8367; 0.000000 1.434403 0.000000 1.402620 2.293566 0.000000 1.391224 2.319431 2.303202 0.000000 1.478844 2.367219 2.373087 2.322665 0.000000 2.679664 1.620256 2.896078 3.277865 3.896295 0.000000 2.378381 3.316891 3.358768 2.582313 1.234405 4.874823 0.000000 3.254828 3.982054 4.257478 2.008758 3.565030 4.965337 3.065127 0.000000 6.359423 5.138498 6.301423 7.030105 7.372256 3.762044 8.430384 8.585229 0.000000 4.331266 4.497330 3.370434 4.510392 5.664513 3.640368 6.551342 6.193210 5.642607 0.000000 3.399123 4.319987 4.389646 3.219046 2.397739 5.856038 1.164326 2.944653 9.442418 7.449207 0.000000 3.981879 5.059889 4.749441 3.809984 2.934557 6.570658 1.785402 3.515490 10.192181 7.807512 0.965851 0.000000 3.493744 2.594747 3.419806 3.978126 4.790296 0.993142 5.782066 5.652457 3.198538 3.165960 6.758737 7.439700 0.000000 4.242015 3.188494 4.122928 4.885426 5.405326 1.661556 6.463501 6.569702 2.248086 3.761074 7.483584 8.178776 1.009724 0.000000 3.483309 4.376222 4.547849 2.898069 2.877753 5.796761 1.784446 2.068111 9.441977 7.313506 1.017752 1.620422 6.656700 7.456343 0.000000 3.443475 2.945244 2.983584 3.909794 4.807632 1.646248 5.819613 5.702288 3.852772 2.146891 6.811134 7.386641 1.044270 1.715031 6.722816 0.000000 5.591539 4.436606 5.442006 6.362598 6.587622 3.094114 7.691508 8.034221 0.963930 4.967011 8.742588 9.450952 2.569011 1.560091 8.795976 3.143550 0.000000 5.994127 4.910339 5.711307 6.905449 6.880577 3.714424 8.040173 8.669873 1.556571 5.302117 9.135948 9.797818 3.257380 2.277783 9.282459 3.656602 0.963609 0.000000 3.866327 4.646567 4.907478 2.777596 3.827623 5.782907 3.028918 0.968163 9.405075 7.078418 2.543020 3.031002 6.526425 7.415318 1.536716 6.594747 8.846081 9.455641 0.000000 4.641798 5.239421 5.746374 3.522652 4.640688 6.294622 3.834692 1.569127 9.782014 7.741086 3.261590 3.772786 7.017489 7.892612 2.258598 7.173557 9.297991 9.963793 0.962988 0.000000 3.666623 3.709028 2.706060 4.089976 4.971465 2.871616 5.955456 5.931123 5.058504 0.963591 6.931347 7.338493 2.489759 3.059150 6.882126 1.453794 4.295642 4.598227 6.796620 7.485109 0.000000 2.973709 3.332961 1.843376 3.458587 4.190961 2.945521 5.146546 5.349677 5.684868 1.575145 6.117449 6.462968 2.890504 3.558518 6.123158 1.987405 4.861236 5.130771 6.155424 6.914711 0.973902 0.000000 2.085765 2.507705 2.800268 3.168385 0.962913 4.012552 1.884439 4.437049 7.175529 6.071998 2.982970 3.497437 4.922163 5.376539 3.611273 5.024675 6.379454 6.575175 4.664811 5.420987 5.282346 4.558167 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:-.56,.0186,.4349;.3947,-.9595,-.0004;.1336,1.0138,1.139;-1.2334,.5563,-.6573;-1.5553,-.645,1.3043;1.8495,-.5551,-.5877;-2.7533,-.6981,1.0114;-2.8542,.4291,-1.8371;5.3799,-1.8156,-.9054;2.5278,2.9963,-.1639;-3.8666,-.7324,.6722;-4.4558,-.2055,1.2273;2.6871,-.0903,-.8499;3.5102,-.6101,-.5817;-3.9381,-.4187,-.2933;2.6579,.8719,-.4453;4.8006,-1.4194,-.2446;5.2373,-1.4948,.6111;-3.778,.1727,-1.7026;-4.1255,-.1746,-2.5309;2.4317,2.1301,.2471;1.5631,2.0856,.6853;-1.2097,-1.325,1.892; 1.5105595 0.3541827 0.3447311 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 301 302 302 302 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.40D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 1.13111995e+00 5.06085951e-01 -8.08964379e-02 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 0.005272074 0.001524913 0.002391320 -0.001474469 0.005494354 -0.000960333 -0.007045271 -0.004287081 0.004343363 0.001954715 -0.005336754 -0.006794966 0.001207846 0.001342830 0.001267881 -0.000030206 0.000608452 -0.000193909 -0.001805172 0.001757900 -0.000202036 -0.003948291 0.001766700 -0.001575546 -0.001049299 0.002818079 -0.001960044 -0.001505198 -0.002841333 -0.001268108 0.001554555 -0.002079293 -0.000848063 0.000474466 -0.001450650 0.001541717 0.000313612 0.000587920 -0.000252306 0.001211554 -0.001434725 -0.000578351 0.000385867 0.000188492 0.001576774 0.000079292 0.001381152 -0.000444233 0.000901955 -0.000857656 -0.000486252 -0.002027774 0.000388696 0.003097814 0.000404277 -0.000128445 0.001811755 0.002438367 -0.000949962 -0.002751935 -0.000487075 0.001667464 -0.000267393 0.004075084 -0.001125643 0.002836133 -0.000900910 0.000964589 -0.000283282 0.007045271 0.002340076 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.901732208965 -783.901734088348 -0.000001879384 -783.901734095119 -0.000000006771 -783.901734107225 -0.000000012106 -783.901734107740 -0.000000000514 -783.901734107750 -0.000000000011 -783.901734108 6 7.815414930936e+02 -3.160661082377e+03 9.384612175167e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT13175.400S Wed Jun 28 10:59:40 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.921222 -0.374908 -0.368916 -0.387959 -0.782780 0.347980 0.612639 0.315029 0.322986 0.309291 -0.644170 0.312829 -0.608081 0.544458 0.472728 0.492648 -0.605500 0.319212 -0.582057 0.314016 -0.570044 0.331285 0.308094 1.00000 -24.78749 -24.77577 -24.77457 -19.33624 -19.31534 -19.30172 -19.29199 -19.29015 -19.27984 -7.00015 -1.33812 -1.29661 -1.29042 -1.24024 -1.21856 -1.18943 -1.17931 -1.17547 -1.16529 -0.75471 -0.74320 -0.73637 -0.72653 -0.72441 -0.71191 -0.70338 -0.69384 -0.66692 -0.64243 -0.63491 -0.59577 -0.58790 -0.56302 -0.55837 -0.55588 -0.54536 -0.53638 -0.52996 -0.52649 -0.52054 -0.50737 -0.50414 -0.49383 -0.48837 -0.48129 -0.47440 -0.13250 -0.12287 -0.10203 -0.09632 -0.08089 -0.05626 -0.04360 -0.03983 -0.02978 -0.01877 -0.00356 -0.00016 0.00325 0.01309 0.01740 0.02190 0.03233 0.03516 0.04463 0.05055 0.05684 0.05992 0.07004 0.07199 0.07775 0.07975 0.08271 0.09576 0.10450 0.10762 0.11272 0.12640 0.13114 0.13802 0.14046 0.14607 0.15031 0.16054 0.16701 0.17043 0.17517 0.18608 0.19346 0.20707 0.22086 0.22396 0.23013 0.23756 0.25135 0.27597 0.28613 0.31057 0.32666 0.33994 0.34152 0.35109 0.36491 0.36645 0.37306 0.37456 0.38309 0.39006 0.40076 0.41249 0.41434 0.42468 0.44971 0.47432 0.47795 0.49801 0.50548 0.52338 0.52852 0.64372 0.74836 0.76262 0.76594 0.78625 0.79163 0.81130 0.82628 0.83486 0.83744 0.85426 0.86661 0.87776 0.88948 0.89153 0.90981 0.91726 0.92898 0.93466 0.97181 1.04530 1.06239 1.07756 1.09512 1.09906 1.13304 1.15091 1.16190 1.17256 1.17799 1.19532 1.20600 1.22098 1.23001 1.24186 1.25168 1.25680 1.27707 1.27912 1.28560 1.29641 1.31123 1.31741 1.32315 1.32727 1.34155 1.36004 1.36902 1.38804 1.41498 1.44073 1.45539 1.47269 1.50670 1.51466 1.52953 1.60617 1.61689 1.63144 1.65488 1.72620 1.73915 1.78502 1.80234 1.82389 1.84270 1.86377 1.86797 1.88504 1.89505 1.90922 1.92862 1.93954 1.95733 2.04502 2.06998 2.08243 2.09591 2.11170 2.13015 2.17270 2.19167 2.24571 2.26297 2.30292 2.32190 2.37496 2.40080 2.43009 2.49300 2.51104 2.52047 2.55443 2.57601 2.60380 2.62842 2.70367 2.90431 2.95477 2.96591 2.97293 2.99841 3.00011 3.02995 3.04755 3.08417 3.11194 3.13676 3.14711 3.15031 3.15581 3.19282 3.20690 3.35100 3.48122 3.49698 3.52730 3.56396 3.57001 3.63744 3.64696 3.65507 3.67458 3.67828 3.68135 3.69503 3.69843 3.70421 3.70966 3.73239 3.73899 3.75367 3.76517 3.78341 3.85333 3.87303 3.95788 4.09597 4.12091 4.25425 4.51699 4.55334 4.77065 4.80556 4.80999 4.85077 4.86956 4.88436 5.11066 5.14258 5.20523 5.20920 5.36731 5.46287 5.47997 5.49176 5.55484 5.58470 5.67048 5.81064 6.15347 6.19636 6.23312 6.27647 6.29459 6.34782 6.45400 6.47067 6.53564 14.41108 49.68244 49.70846 49.72328 49.74524 49.75304 49.77783 66.69350 66.69867 66.71115 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 1.067049 -0.415142 -0.420846 -0.450794 -0.818693 0.364582 0.602691 0.334480 0.327775 0.322877 -0.600085 0.319017 -0.605467 0.555542 0.474758 0.491639 -0.634522 0.323082 -0.611497 0.325140 -0.599874 0.339825 0.308462 1.00000 1.19281260e+00 -5.60841681e-01 -2.30902744e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0318 -1.4255 -0.5869 3.4013 29.5348 -44.9761 -44.6406 -5.5376 -1.4507 -3.1298 49.5620 -24.9488 -24.6133 -5.5376 -1.4507 -3.1298 133.6801 31.8413 -16.7635 56.8342 -81.4512 -20.7452 -37.0928 -16.3262 -1.7904 -3.1077 -588.1202 -293.4336 -260.8097 -465.3814 -42.1649 41.9552 -10.8965 79.2093 -11.1101 -355.3984 -274.6453 -112.7951 43.6972 -33.1155 -5.9811 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.9017341 6.551E-9 8.625E-6 19.9539155,-1.5041338,-18.4497817,-25.7998681,1.1951298,2.1012429 C01 [X(B1F3H13O6)] -0.7684165 1.0731711 -0.2202301 -0.000015211 0.000016328 -0.000017500 0.000011680 -0.000007459 0.000015342 0.000003829 -0.000004372 0.000007504 0.000000292 -0.000003442 0.000001248 0.000003019 -0.000007108 0.000004901 -0.000009931 0.000004755 -0.000008483 0.000003526 0.000007319 0.000002573 -0.000000976 -0.000000395 -0.000002250 0.000000477 0.000001347 -0.000005801 0.000002674 -0.000005155 0.000004396 -0.000001627 -0.000012642 0.000002724 0.000001351 0.000003709 0.000000633 -0.000010065 -0.000017341 0.000005793 0.000008565 -0.000008063 0.000006832 -0.000002735 0.000005019 0.000002675 0.000015275 0.000028090 -0.000013590 -0.000003121 0.000010750 -0.000002305 0.000001615 -0.000003324 0.000007655 0.000001996 0.000005395 0.000000401 -0.000000711 -0.000001934 -0.000000693 -0.000028018 -0.000003926 -0.000004825 0.000011656 -0.000003566 -0.000002321 0.000006441 -0.000003986 -0.000004909 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:.439,-.2859,.4304;.0767,1.0302,-.0104;-.6321,-.8005,1.1756;.7249,-1.0996,-.6612;1.6592,-.1885,1.2602;-1.4065,1.3884,-.5553;2.7178,-.7369,.9404;2.1595,-1.8034,-1.8784;-3.8658,4.2219,-.8309;-3.7323,-1.3608,-.022;3.6921,-1.2604,.5766;3.9626,-2.0022,1.1329;-2.3722,1.3939,-.787;-2.8234,2.2553,-.5151;3.569,-1.5809,-.3815;-2.8079,.5476,-.3574;-3.5362,3.6,-.1723;-3.8515,3.8919,.6902;3.0936,-2.0343,-1.7707;3.5405,-1.9141,-2.6152;-3.209,-.6495,.3635;-2.4177,-1.0336,.7816;1.7123,.5809,1.8367; Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization basicity/ CONF86 gas 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:.439,-.2859,.4304;.0767,1.0302,-.0104;-.6321,-.8005,1.1756;.7249,-1.0996,-.6612;1.6592,-.1885,1.2602;-1.4065,1.3884,-.5553;2.7178,-.7369,.9404;2.1595,-1.8034,-1.8784;-3.8658,4.2219,-.8309;-3.7323,-1.3608,-.022;3.6921,-1.2604,.5766;3.9626,-2.0022,1.1329;-2.3722,1.3939,-.787;-2.8234,2.2553,-.5151;3.569,-1.5809,-.3815;-2.8079,.5476,-.3574;-3.5362,3.6,-.1723;-3.8515,3.8919,.6902;3.0936,-2.0343,-1.7707;3.5405,-1.9141,-2.6152;-3.209,-.6495,.3635;-2.4177,-1.0336,.7816;1.7123,.5809,1.8367; Optimization basicity/ CONF86 gas 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/gas/CONF86/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4344 1.4026 1.3912 1.4788 1.6203 1.2344 0.9629 0.9931 1.1643 0.9682 0.9639 0.9636 0.9659 1.0178 1.0097 1.0443 1.5601 1.5367 1.4538 0.9636 0.963 0.9739 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 107.8826 110.3317 108.6861 111.0517 110.8599 108.0109 122.5056 122.2081 115.7262 117.5669 113.5639 109.5425 109.5254 112.1104 107.7774 113.2155 124.2069 107.7131 127.393 109.1934 108.6883 127.7612 124.0101 108.7753 108.2711 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 5 13 11 13 2 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 22 8 23 1 1 22 8 23 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 165.9307 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.7482 182.2385 169.26 171.0632 181.1181 179.4422 177.741 182.7732 176.847 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 3 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 -41.1643 80.3076 -161.4364 -117.796 37.7993 123.7944 -80.6103 1.9167 157.512 139.7031 17.5427 -111.8613 10.4066 93.8153 -143.9169 -4.0775 128.5972 118.0896 -109.2357 111.5061 -79.502 -124.9619 44.03 -128.7949 -1.1027 109.2556 -123.0523 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00016 0.00038 0.00058 0.00080 0.00125 0.00136 0.00190 0.00257 0.00453 0.00558 0.01076 0.01109 0.01206 0.01404 0.01668 0.01801 0.02132 0.02148 0.02331 0.02610 0.02701 0.03004 0.03251 0.03548 0.03711 0.03881 0.04098 0.04439 0.04571 0.05298 0.05581 0.06585 0.07660 0.07788 0.08319 0.08499 0.08865 0.09366 0.10105 0.10379 0.10426 0.14158 0.15604 0.18579 0.24653 0.26478 0.27659 0.28627 0.33779 0.38004 0.39620 0.39888 0.42860 0.48891 0.51530 0.52705 0.53360 0.53575 0.53638 0.53772 0.53833 0.68092 1.11374 Angle between quadratic step and forces= 83.35 degrees. 1 2 3 0.00243507 0.00001217 0.00000000 0.00000549 0.00000162 0.00000162 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 2.71063 2.65057 2.62903 2.79461 3.06184 2.33269 1.81964 1.87677 2.20026 1.82956 1.82156 1.82092 1.82519 1.92327 1.90810 1.97338 2.94814 2.90397 2.74727 1.82096 1.81978 1.84041 1.88291 1.92565 1.89693 1.93822 1.93487 1.88515 2.13813 2.13293 2.01980 2.05193 1.98206 1.91188 1.91158 1.95670 1.88107 1.97598 2.16782 1.87995 2.22343 1.90579 1.89697 2.22985 2.16438 1.89849 1.88969 2.89604 3.08484 3.18066 2.95415 2.98562 3.16111 3.13186 3.10217 3.18999 3.08656 -0.71845 1.40163 -2.81760 -2.05593 0.65972 2.16062 -1.40692 0.03345 2.74910 2.43828 0.30618 -1.95235 0.18163 1.63739 -2.51182 -0.07117 2.24444 2.06105 -1.90652 1.94615 -1.38757 -2.18100 0.76847 -2.24789 -0.01925 1.90687 -2.14767 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00003 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -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 -0.00001 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 -0.00031 -0.00027 -0.00032 0.00098 0.00158 -0.00472 0.00004 -0.00016 0.00401 -0.00011 0.00001 0.00000 -0.00006 -0.00082 0.00008 -0.00012 -0.00027 0.00302 0.00034 0.00001 -0.00002 0.00002 0.00035 0.00044 -0.00064 0.00005 -0.00037 0.00015 -0.00034 -0.00065 -0.00017 -0.00182 0.00090 0.00049 -0.00017 -0.00015 0.00006 0.00008 -0.00002 0.00008 -0.00015 0.00075 -0.00012 0.00118 0.00040 -0.00006 0.00016 -0.00077 0.00094 -0.00008 -0.00045 0.00003 -0.00040 -0.00007 -0.00053 -0.00017 -0.00007 -0.00258 -0.00202 -0.00197 -0.00217 -0.00938 -0.00199 -0.00920 -0.00192 -0.00913 0.00124 0.00150 -0.00076 0.00024 0.00612 0.00712 0.00069 0.00298 0.00195 0.00425 0.00091 0.00037 0.00103 0.00049 -0.00057 -0.00009 -0.00046 0.00003 -0.00031 -0.00027 -0.00032 0.00098 0.00158 -0.00472 0.00004 -0.00016 0.00401 -0.00011 0.00001 0.00000 -0.00006 -0.00082 0.00008 -0.00012 -0.00027 0.00302 0.00034 0.00001 -0.00002 0.00002 0.00035 0.00044 -0.00064 0.00005 -0.00037 0.00015 -0.00034 -0.00066 -0.00018 -0.00182 0.00090 0.00048 -0.00017 -0.00015 0.00006 0.00008 -0.00002 0.00007 -0.00015 0.00075 -0.00012 0.00118 0.00040 -0.00006 0.00016 -0.00077 0.00094 -0.00008 -0.00045 0.00003 -0.00040 -0.00007 -0.00053 -0.00017 -0.00007 -0.00258 -0.00202 -0.00197 -0.00217 -0.00938 -0.00199 -0.00920 -0.00192 -0.00913 0.00124 0.00150 -0.00076 0.00024 0.00612 0.00712 0.00069 0.00298 0.00195 0.00425 0.00091 0.00037 0.00103 0.00049 -0.00057 -0.00009 -0.00046 0.00003 2.71032 2.65030 2.62871 2.79559 3.06342 2.32797 1.81968 1.87660 2.20426 1.82946 1.82158 1.82092 1.82513 1.92245 1.90818 1.97326 2.94788 2.90699 2.74762 1.82097 1.81976 1.84043 1.88326 1.92609 1.89629 1.93827 1.93450 1.88530 2.13779 2.13227 2.01963 2.05011 1.98296 1.91236 1.91141 1.95654 1.88113 1.97607 2.16780 1.88002 2.22328 1.90654 1.89685 2.23104 2.16478 1.89842 1.88985 2.89527 3.08578 3.18058 2.95369 2.98565 3.16071 3.13179 3.10163 3.18983 3.08649 -0.72103 1.39961 -2.81956 -2.05810 0.65034 2.15863 -1.41611 0.03154 2.73997 2.43951 0.30768 -1.95311 0.18187 1.64350 -2.50471 -0.07048 2.24742 2.06301 -1.90228 1.94706 -1.38720 -2.17997 0.76896 -2.24847 -0.01933 1.90641 -2.14764 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.008556 0.002431 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.129559e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 656.7762800046 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) -0.0196423455 0.000000 1.434403 0.000000 1.402620 2.293566 0.000000 1.391224 2.319431 2.303202 0.000000 1.478844 2.367219 2.373087 2.322665 0.000000 2.679664 1.620256 2.896078 3.277865 3.896295 0.000000 2.378381 3.316891 3.358768 2.582313 1.234405 4.874823 0.000000 3.254828 3.982054 4.257478 2.008758 3.565030 4.965337 3.065127 0.000000 6.359423 5.138498 6.301423 7.030105 7.372256 3.762044 8.430384 8.585229 0.000000 4.331266 4.497330 3.370434 4.510392 5.664513 3.640368 6.551342 6.193210 5.642607 0.000000 3.399123 4.319987 4.389646 3.219046 2.397739 5.856038 1.164326 2.944653 9.442418 7.449207 0.000000 3.981879 5.059889 4.749441 3.809984 2.934557 6.570658 1.785402 3.515490 10.192181 7.807512 0.965851 0.000000 3.493744 2.594747 3.419806 3.978126 4.790296 0.993142 5.782066 5.652457 3.198538 3.165960 6.758737 7.439700 0.000000 4.242015 3.188494 4.122928 4.885426 5.405326 1.661556 6.463501 6.569702 2.248086 3.761074 7.483584 8.178776 1.009724 0.000000 3.483309 4.376222 4.547849 2.898069 2.877753 5.796761 1.784446 2.068111 9.441977 7.313506 1.017752 1.620422 6.656700 7.456343 0.000000 3.443475 2.945244 2.983584 3.909794 4.807632 1.646248 5.819613 5.702288 3.852772 2.146891 6.811134 7.386641 1.044270 1.715031 6.722816 0.000000 5.591539 4.436606 5.442006 6.362598 6.587622 3.094114 7.691508 8.034221 0.963930 4.967011 8.742588 9.450952 2.569011 1.560091 8.795976 3.143550 0.000000 5.994127 4.910339 5.711307 6.905449 6.880577 3.714424 8.040173 8.669873 1.556571 5.302117 9.135948 9.797818 3.257380 2.277783 9.282459 3.656602 0.963609 0.000000 3.866327 4.646567 4.907478 2.777596 3.827623 5.782907 3.028918 0.968163 9.405075 7.078418 2.543020 3.031002 6.526425 7.415318 1.536716 6.594747 8.846081 9.455641 0.000000 4.641798 5.239421 5.746374 3.522652 4.640688 6.294622 3.834692 1.569127 9.782014 7.741086 3.261590 3.772786 7.017489 7.892612 2.258598 7.173557 9.297991 9.963793 0.962988 0.000000 3.666623 3.709028 2.706060 4.089976 4.971465 2.871616 5.955456 5.931123 5.058504 0.963591 6.931347 7.338493 2.489759 3.059150 6.882126 1.453794 4.295642 4.598227 6.796620 7.485109 0.000000 2.973709 3.332961 1.843376 3.458587 4.190961 2.945521 5.146546 5.349677 5.684868 1.575145 6.117449 6.462968 2.890504 3.558518 6.123158 1.987405 4.861236 5.130771 6.155424 6.914711 0.973902 0.000000 2.085765 2.507705 2.800268 3.168385 0.962913 4.012552 1.884439 4.437049 7.175529 6.071998 2.982970 3.497437 4.922163 5.376539 3.611273 5.024675 6.379454 6.575175 4.664811 5.420987 5.282346 4.558167 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:-.56,.0186,.4349;.3947,-.9595,-.0004;.1336,1.0138,1.139;-1.2334,.5563,-.6573;-1.5553,-.645,1.3043;1.8495,-.5551,-.5877;-2.7533,-.6981,1.0114;-2.8542,.4291,-1.8371;5.3799,-1.8156,-.9054;2.5278,2.9963,-.1639;-3.8666,-.7324,.6722;-4.4558,-.2055,1.2273;2.6871,-.0903,-.8499;3.5102,-.6101,-.5817;-3.9381,-.4187,-.2933;2.6579,.8719,-.4453;4.8006,-1.4194,-.2446;5.2373,-1.4948,.6111;-3.778,.1727,-1.7026;-4.1255,-.1746,-2.5309;2.4317,2.1301,.2471;1.5631,2.0856,.6853;-1.2097,-1.325,1.892; 1.5105595 0.3541827 0.3447311 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= 2.40D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.901734107763 -783.901734108 1 7.815414938551e+02 -3.160661077690e+03 9.384612120681e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.87D+01 9.03D-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= 1.69D+00 1.34D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.41D-02 1.20D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.42D-05 8.18D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 1.02D-07 3.21D-05. 44 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.10D-10 1.30D-06. 4 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 9.21D-14 2.71D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 393 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 73.297 -0.958 58.551 0.820 -0.982 58.827 77.672 -1.543 69.953 0.875 -0.791 71.929 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2664.400S Wed Jun 28 11:05:22 2023 -24.78749 -24.77577 -24.77457 -19.33624 -19.31534 -19.30172 -19.29199 -19.29015 -19.27984 -7.00015 -1.33812 -1.29661 -1.29042 -1.24024 -1.21856 -1.18943 -1.17931 -1.17547 -1.16529 -0.75471 -0.74320 -0.73637 -0.72653 -0.72441 -0.71191 -0.70338 -0.69384 -0.66692 -0.64243 -0.63491 -0.59577 -0.58790 -0.56302 -0.55837 -0.55588 -0.54536 -0.53638 -0.52996 -0.52649 -0.52054 -0.50737 -0.50414 -0.49383 -0.48837 -0.48129 -0.47440 -0.13250 -0.12287 -0.10203 -0.09632 -0.08089 -0.05626 -0.04360 -0.03983 -0.02978 -0.01877 -0.00356 -0.00016 0.00325 0.01309 0.01740 0.02190 0.03233 0.03516 0.04463 0.05055 0.05684 0.05992 0.07004 0.07199 0.07775 0.07975 0.08271 0.09576 0.10450 0.10762 0.11272 0.12640 0.13114 0.13802 0.14046 0.14607 0.15031 0.16054 0.16701 0.17043 0.17517 0.18608 0.19346 0.20707 0.22086 0.22396 0.23013 0.23756 0.25135 0.27597 0.28613 0.31057 0.32666 0.33994 0.34152 0.35109 0.36491 0.36645 0.37306 0.37456 0.38309 0.39006 0.40076 0.41249 0.41434 0.42468 0.44971 0.47432 0.47795 0.49801 0.50548 0.52338 0.52852 0.64372 0.74836 0.76262 0.76594 0.78625 0.79163 0.81130 0.82628 0.83486 0.83744 0.85426 0.86661 0.87776 0.88948 0.89153 0.90981 0.91726 0.92898 0.93466 0.97181 1.04530 1.06239 1.07756 1.09512 1.09906 1.13304 1.15091 1.16190 1.17256 1.17799 1.19532 1.20600 1.22098 1.23001 1.24186 1.25168 1.25680 1.27707 1.27912 1.28560 1.29641 1.31123 1.31741 1.32315 1.32727 1.34155 1.36004 1.36902 1.38804 1.41498 1.44073 1.45539 1.47269 1.50670 1.51466 1.52953 1.60617 1.61689 1.63144 1.65488 1.72620 1.73915 1.78502 1.80234 1.82389 1.84270 1.86377 1.86797 1.88504 1.89505 1.90922 1.92862 1.93954 1.95733 2.04502 2.06998 2.08243 2.09591 2.11170 2.13015 2.17270 2.19167 2.24571 2.26297 2.30292 2.32190 2.37496 2.40080 2.43009 2.49300 2.51104 2.52047 2.55443 2.57601 2.60380 2.62842 2.70367 2.90431 2.95477 2.96591 2.97293 2.99841 3.00011 3.02995 3.04755 3.08417 3.11194 3.13676 3.14711 3.15031 3.15581 3.19282 3.20690 3.35100 3.48122 3.49698 3.52730 3.56396 3.57001 3.63744 3.64696 3.65507 3.67458 3.67828 3.68135 3.69503 3.69843 3.70421 3.70966 3.73239 3.73899 3.75367 3.76517 3.78341 3.85333 3.87303 3.95788 4.09597 4.12091 4.25425 4.51699 4.55334 4.77065 4.80556 4.80999 4.85077 4.86956 4.88436 5.11066 5.14258 5.20523 5.20920 5.36731 5.46287 5.47997 5.49176 5.55484 5.58470 5.67048 5.81064 6.15347 6.19636 6.23312 6.27647 6.29459 6.34782 6.45400 6.47067 6.53564 14.41108 49.68244 49.70846 49.72328 49.74524 49.75304 49.77783 66.69350 66.69867 66.71115 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 1.067049 -0.415142 -0.420846 -0.450794 -0.818693 0.364582 0.602691 0.334480 0.327775 0.322877 -0.600085 0.319017 -0.605466 0.555542 0.474758 0.491639 -0.634522 0.323082 -0.611497 0.325140 -0.599874 0.339825 0.308462 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 1.067049 -0.415142 -0.420846 -0.450794 -0.510231 0.796382 0.806297 0.016335 0.048123 0.062828 1.00000 1.19281263e+00 -5.60841874e-01 -2.30902818e-01 7.32970001e+01 -9.57724639e-01 5.85507375e+01 8.19633125e-01 -9.82104429e-01 5.88274171e+01 -1.7565 -0.0011 -0.0010 -0.0009 0.6200 4.1319 13.2573 20.7442 22.5332 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) 0 1-A -783.9017341 1.283E-9 8.63E-6 0.1708923 0.1904799 -783.7112542 -783.71031 -783.7822981 19.953914,-1.5041329,-18.449781,-25.7998687,1.1951292,2.1012431 C01 [X(B1F3H13O6)] -0.7684164 1.0731713 -0.2202302 2.2826354 -0.1217948 0.0308422 -0.188829 1.8111007 -0.0042022 0.0392111 -0.0323039 1.7384508 -0.9145161 0.2913808 -0.1492638 0.3833824 -0.975353 0.1950385 -0.2271814 0.2311354 -0.5137291 -1.1513768 -0.1206969 0.1827241 -0.2058872 -0.5155017 0.1049377 0.2218992 0.1032683 -0.5845722 -0.6414388 0.1298037 0.1214698 0.1760686 -0.658623 -0.2898152 0.1961747 -0.309588 -0.8250125 -1.5546758 0.3120415 -0.0756471 0.2968564 -0.6801846 -0.0707476 -0.1390379 -0.0558142 -0.7622204 1.0495884 -0.2401201 0.1582773 -0.1420377 0.3143022 -0.0427115 0.1675667 -0.0827536 0.3653828 1.4903929 -0.6861154 -0.3493475 -0.7263491 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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:.439,-.2859,.4304;.0767,1.0302,-.0104;-.6321,-.8005,1.1756;.7249,-1.0996,-.6612;1.6592,-.1885,1.2602;-1.4065,1.3884,-.5553;2.7178,-.7369,.9404;2.1595,-1.8034,-1.8784;-3.8658,4.2219,-.8309;-3.7323,-1.3608,-.022;3.6921,-1.2604,.5766;3.9626,-2.0022,1.1329;-2.3722,1.3939,-.787;-2.8234,2.2553,-.5151;3.569,-1.5809,-.3815;-2.8079,.5476,-.3574;-3.5362,3.6,-.1723;-3.8515,3.8919,.6902;3.0936,-2.0343,-1.7707;3.5405,-1.9141,-2.6152;-3.209,-.6495,.3635;-2.4177,-1.0336,.7816;1.7123,.5809,1.8367; 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 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:.439,-.2859,.4304;.0767,1.0302,-.0104;-.6321,-.8005,1.1756;.7249,-1.0996,-.6612;1.6592,-.1885,1.2602;-1.4065,1.3884,-.5553;2.7178,-.7369,.9404;2.1595,-1.8034,-1.8784;-3.8658,4.2219,-.8309;-3.7323,-1.3608,-.022;3.6921,-1.2604,.5766;3.9626,-2.0022,1.1329;-2.3722,1.3939,-.787;-2.8234,2.2553,-.5151;3.569,-1.5809,-.3815;-2.8079,.5476,-.3574;-3.5362,3.6,-.1723;-3.8515,3.8919,.6902;3.0936,-2.0343,-1.7707;3.5405,-1.9141,-2.6152;-3.209,-.6495,.3635;-2.4177,-1.0336,.7816;1.7123,.5809,1.8367; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF86 gas 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 46 656.7762800046 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) -0.0196423455 0.000000 1.434403 0.000000 1.402620 2.293566 0.000000 1.391224 2.319431 2.303202 0.000000 1.478844 2.367219 2.373087 2.322665 0.000000 2.679664 1.620256 2.896078 3.277865 3.896295 0.000000 2.378381 3.316891 3.358768 2.582313 1.234405 4.874823 0.000000 3.254828 3.982054 4.257478 2.008758 3.565030 4.965337 3.065127 0.000000 6.359423 5.138498 6.301423 7.030105 7.372256 3.762044 8.430384 8.585229 0.000000 4.331266 4.497330 3.370434 4.510392 5.664513 3.640368 6.551342 6.193210 5.642607 0.000000 3.399123 4.319987 4.389646 3.219046 2.397739 5.856038 1.164326 2.944653 9.442418 7.449207 0.000000 3.981879 5.059889 4.749441 3.809984 2.934557 6.570658 1.785402 3.515490 10.192181 7.807512 0.965851 0.000000 3.493744 2.594747 3.419806 3.978126 4.790296 0.993142 5.782066 5.652457 3.198538 3.165960 6.758737 7.439700 0.000000 4.242015 3.188494 4.122928 4.885426 5.405326 1.661556 6.463501 6.569702 2.248086 3.761074 7.483584 8.178776 1.009724 0.000000 3.483309 4.376222 4.547849 2.898069 2.877753 5.796761 1.784446 2.068111 9.441977 7.313506 1.017752 1.620422 6.656700 7.456343 0.000000 3.443475 2.945244 2.983584 3.909794 4.807632 1.646248 5.819613 5.702288 3.852772 2.146891 6.811134 7.386641 1.044270 1.715031 6.722816 0.000000 5.591539 4.436606 5.442006 6.362598 6.587622 3.094114 7.691508 8.034221 0.963930 4.967011 8.742588 9.450952 2.569011 1.560091 8.795976 3.143550 0.000000 5.994127 4.910339 5.711307 6.905449 6.880577 3.714424 8.040173 8.669873 1.556571 5.302117 9.135948 9.797818 3.257380 2.277783 9.282459 3.656602 0.963609 0.000000 3.866327 4.646567 4.907478 2.777596 3.827623 5.782907 3.028918 0.968163 9.405075 7.078418 2.543020 3.031002 6.526425 7.415318 1.536716 6.594747 8.846081 9.455641 0.000000 4.641798 5.239421 5.746374 3.522652 4.640688 6.294622 3.834692 1.569127 9.782014 7.741086 3.261590 3.772786 7.017489 7.892612 2.258598 7.173557 9.297991 9.963793 0.962988 0.000000 3.666623 3.709028 2.706060 4.089976 4.971465 2.871616 5.955456 5.931123 5.058504 0.963591 6.931347 7.338493 2.489759 3.059150 6.882126 1.453794 4.295642 4.598227 6.796620 7.485109 0.000000 2.973709 3.332961 1.843376 3.458587 4.190961 2.945521 5.146546 5.349677 5.684868 1.575145 6.117449 6.462968 2.890504 3.558518 6.123158 1.987405 4.861236 5.130771 6.155424 6.914711 0.973902 0.000000 2.085765 2.507705 2.800268 3.168385 0.962913 4.012552 1.884439 4.437049 7.175529 6.071998 2.982970 3.497437 4.922163 5.376539 3.611273 5.024675 6.379454 6.575175 4.664811 5.420987 5.282346 4.558167 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:-.56,.0186,.4349;.3947,-.9595,-.0004;.1336,1.0138,1.139;-1.2334,.5563,-.6573;-1.5553,-.645,1.3043;1.8495,-.5551,-.5877;-2.7533,-.6981,1.0114;-2.8542,.4291,-1.8371;5.3799,-1.8156,-.9054;2.5278,2.9963,-.1639;-3.8666,-.7324,.6722;-4.4558,-.2055,1.2273;2.6871,-.0903,-.8499;3.5102,-.6101,-.5817;-3.9381,-.4187,-.2933;2.6579,.8719,-.4453;4.8006,-1.4194,-.2446;5.2373,-1.4948,.6111;-3.778,.1727,-1.7026;-4.1255,-.1746,-2.5309;2.4317,2.1301,.2471;1.5631,2.0856,.6853;-1.2097,-1.325,1.892; 1.5105595 0.3541827 0.3447311 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= 2.40D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.901734107750 -783.901734108 1 7.815414922139e+02 -3.160661076789e+03 9.384612128086e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT43.900S Wed Jun 28 11:05:28 2023 -24.78749 -24.77577 -24.77457 -19.33624 -19.31534 -19.30172 -19.29199 -19.29015 -19.27984 -7.00015 -1.33812 -1.29661 -1.29042 -1.24024 -1.21856 -1.18943 -1.17931 -1.17547 -1.16529 -0.75471 -0.74320 -0.73637 -0.72653 -0.72441 -0.71191 -0.70338 -0.69384 -0.66692 -0.64243 -0.63491 -0.59577 -0.58790 -0.56302 -0.55837 -0.55588 -0.54536 -0.53638 -0.52996 -0.52649 -0.52054 -0.50737 -0.50414 -0.49383 -0.48837 -0.48129 -0.47440 -0.13250 -0.12287 -0.10203 -0.09632 -0.08089 -0.05626 -0.04360 -0.03983 -0.02978 -0.01877 -0.00356 -0.00016 0.00325 0.01309 0.01740 0.02190 0.03233 0.03516 0.04463 0.05055 0.05684 0.05992 0.07004 0.07199 0.07775 0.07975 0.08271 0.09576 0.10450 0.10762 0.11272 0.12640 0.13114 0.13802 0.14046 0.14607 0.15031 0.16054 0.16701 0.17043 0.17517 0.18608 0.19346 0.20707 0.22086 0.22396 0.23013 0.23756 0.25135 0.27597 0.28613 0.31057 0.32666 0.33994 0.34152 0.35109 0.36491 0.36645 0.37306 0.37456 0.38309 0.39006 0.40076 0.41249 0.41434 0.42468 0.44971 0.47432 0.47795 0.49801 0.50548 0.52338 0.52852 0.64372 0.74837 0.76262 0.76594 0.78625 0.79163 0.81130 0.82628 0.83486 0.83744 0.85426 0.86661 0.87776 0.88948 0.89153 0.90981 0.91726 0.92898 0.93466 0.97181 1.04530 1.06239 1.07756 1.09512 1.09906 1.13304 1.15091 1.16190 1.17256 1.17799 1.19532 1.20600 1.22098 1.23001 1.24186 1.25168 1.25680 1.27707 1.27912 1.28560 1.29641 1.31123 1.31741 1.32315 1.32727 1.34155 1.36004 1.36902 1.38804 1.41498 1.44073 1.45539 1.47269 1.50670 1.51466 1.52953 1.60617 1.61689 1.63144 1.65488 1.72620 1.73915 1.78502 1.80234 1.82389 1.84270 1.86377 1.86797 1.88504 1.89505 1.90922 1.92862 1.93954 1.95733 2.04502 2.06998 2.08243 2.09591 2.11170 2.13015 2.17270 2.19167 2.24571 2.26297 2.30292 2.32190 2.37496 2.40080 2.43009 2.49300 2.51104 2.52047 2.55443 2.57601 2.60380 2.62842 2.70367 2.90431 2.95477 2.96591 2.97293 2.99841 3.00011 3.02995 3.04755 3.08417 3.11194 3.13676 3.14711 3.15031 3.15581 3.19282 3.20690 3.35100 3.48122 3.49698 3.52730 3.56396 3.57001 3.63744 3.64696 3.65507 3.67458 3.67828 3.68135 3.69503 3.69843 3.70421 3.70966 3.73239 3.73899 3.75367 3.76517 3.78341 3.85333 3.87303 3.95788 4.09597 4.12091 4.25425 4.51699 4.55334 4.77065 4.80556 4.80999 4.85077 4.86956 4.88436 5.11066 5.14258 5.20523 5.20920 5.36731 5.46287 5.47997 5.49176 5.55484 5.58470 5.67048 5.81064 6.15347 6.19636 6.23312 6.27647 6.29459 6.34782 6.45400 6.47067 6.53564 14.41108 49.68244 49.70846 49.72328 49.74524 49.75304 49.77783 66.69350 66.69867 66.71115 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 1.067049 -0.415142 -0.420846 -0.450794 -0.818694 0.364582 0.602691 0.334480 0.327775 0.322877 -0.600084 0.319017 -0.605467 0.555542 0.474758 0.491639 -0.634522 0.323082 -0.611497 0.325140 -0.599874 0.339825 0.308462 1.00000 3.0318 -1.4255 -0.5869 3.4013 29.5348 -44.9761 -44.6406 -5.5376 -1.4507 -3.1298 49.5620 -24.9488 -24.6133 -5.5376 -1.4507 -3.1298 133.6800 31.8413 -16.7635 56.8342 -81.4512 -20.7452 -37.0929 -16.3262 -1.7904 -3.1077 -588.1204 -293.4336 -260.8097 -465.3814 -42.1649 41.9552 -10.8965 79.2093 -11.1101 -355.3984 -274.6453 -112.7951 43.6972 -33.1155 -5.9811 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF86 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9017341 RMSD=1.476e-09 Dipole=-0.7684163,1.0731713,-0.22023 Quadrupole=19.9539166,-1.504135,-18.4497816,-25.799867,1.1951292,2.101243 PG=C01 [X(B1F3H13O6)] 0 0.4389652927 -0.2858865374 0.4304089432 0 0.0767427315 1.0301747507 -0.010373271 0 -0.6320877991 -0.8005101256 1.1756272913 0 0.7249050918 -1.0996390943 -0.6611718214 0 1.6591680584 -0.1885209965 1.2602306447 0 -1.4064705148 1.3884189482 -0.5553231564 0 2.7178285926 -0.7368792735 0.9403912135 0 2.1595070572 -1.8034052709 -1.8784387462 0 -3.8657966585 4.2219220891 -0.8309200082 0 -3.7323288647 -1.3608109546 -0.0220355288 0 3.6921057969 -1.2604317353 0.5766182338 0 3.9626046825 -2.0022424055 1.1328692906 0 -2.3722045959 1.3938664373 -0.7869669794 0 -2.823385479 2.2553125068 -0.515141246 0 3.5690223236 -1.5808723746 -0.3814982908 0 -2.8079034663 0.5476220184 -0.357389622 0 -3.5361505606 3.6000487556 -0.1723087358 0 -3.85150911 3.8918994637 0.6901963223 0 3.0935528857 -2.0342510119 -1.7706969784 0 3.5404822949 -1.9141357379 -2.6151919294 0 -3.2089715334 -0.6494743146 0.3634584406 0 -2.4177006654 -1.0336114344 0.7815664386 0 1.7122895964 0.5809228031 1.8367170266 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 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:.439,-.2859,.4304;.0767,1.0302,-.0104;-.6321,-.8005,1.1756;.7249,-1.0996,-.6612;1.6592,-.1885,1.2602;-1.4065,1.3884,-.5553;2.7178,-.7369,.9404;2.1595,-1.8034,-1.8784;-3.8658,4.2219,-.8309;-3.7323,-1.3608,-.022;3.6921,-1.2604,.5766;3.9626,-2.0022,1.1329;-2.3722,1.3939,-.787;-2.8234,2.2553,-.5151;3.569,-1.5809,-.3815;-2.8079,.5476,-.3574;-3.5362,3.6,-.1723;-3.8515,3.8919,.6902;3.0936,-2.0343,-1.7707;3.5405,-1.9141,-2.6152;-3.209,-.6495,.3635;-2.4177,-1.0336,.7816;1.7123,.5809,1.8367; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 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/ CONF86 gas 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 46 656.7762800046 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) -0.0196423455 0.000000 1.434403 0.000000 1.402620 2.293566 0.000000 1.391224 2.319431 2.303202 0.000000 1.478844 2.367219 2.373087 2.322665 0.000000 2.679664 1.620256 2.896078 3.277865 3.896295 0.000000 2.378381 3.316891 3.358768 2.582313 1.234405 4.874823 0.000000 3.254828 3.982054 4.257478 2.008758 3.565030 4.965337 3.065127 0.000000 6.359423 5.138498 6.301423 7.030105 7.372256 3.762044 8.430384 8.585229 0.000000 4.331266 4.497330 3.370434 4.510392 5.664513 3.640368 6.551342 6.193210 5.642607 0.000000 3.399123 4.319987 4.389646 3.219046 2.397739 5.856038 1.164326 2.944653 9.442418 7.449207 0.000000 3.981879 5.059889 4.749441 3.809984 2.934557 6.570658 1.785402 3.515490 10.192181 7.807512 0.965851 0.000000 3.493744 2.594747 3.419806 3.978126 4.790296 0.993142 5.782066 5.652457 3.198538 3.165960 6.758737 7.439700 0.000000 4.242015 3.188494 4.122928 4.885426 5.405326 1.661556 6.463501 6.569702 2.248086 3.761074 7.483584 8.178776 1.009724 0.000000 3.483309 4.376222 4.547849 2.898069 2.877753 5.796761 1.784446 2.068111 9.441977 7.313506 1.017752 1.620422 6.656700 7.456343 0.000000 3.443475 2.945244 2.983584 3.909794 4.807632 1.646248 5.819613 5.702288 3.852772 2.146891 6.811134 7.386641 1.044270 1.715031 6.722816 0.000000 5.591539 4.436606 5.442006 6.362598 6.587622 3.094114 7.691508 8.034221 0.963930 4.967011 8.742588 9.450952 2.569011 1.560091 8.795976 3.143550 0.000000 5.994127 4.910339 5.711307 6.905449 6.880577 3.714424 8.040173 8.669873 1.556571 5.302117 9.135948 9.797818 3.257380 2.277783 9.282459 3.656602 0.963609 0.000000 3.866327 4.646567 4.907478 2.777596 3.827623 5.782907 3.028918 0.968163 9.405075 7.078418 2.543020 3.031002 6.526425 7.415318 1.536716 6.594747 8.846081 9.455641 0.000000 4.641798 5.239421 5.746374 3.522652 4.640688 6.294622 3.834692 1.569127 9.782014 7.741086 3.261590 3.772786 7.017489 7.892612 2.258598 7.173557 9.297991 9.963793 0.962988 0.000000 3.666623 3.709028 2.706060 4.089976 4.971465 2.871616 5.955456 5.931123 5.058504 0.963591 6.931347 7.338493 2.489759 3.059150 6.882126 1.453794 4.295642 4.598227 6.796620 7.485109 0.000000 2.973709 3.332961 1.843376 3.458587 4.190961 2.945521 5.146546 5.349677 5.684868 1.575145 6.117449 6.462968 2.890504 3.558518 6.123158 1.987405 4.861236 5.130771 6.155424 6.914711 0.973902 0.000000 2.085765 2.507705 2.800268 3.168385 0.962913 4.012552 1.884439 4.437049 7.175529 6.071998 2.982970 3.497437 4.922163 5.376539 3.611273 5.024675 6.379454 6.575175 4.664811 5.420987 5.282346 4.558167 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:-.56,.0186,.4349;.3947,-.9595,-.0004;.1336,1.0138,1.139;-1.2334,.5563,-.6573;-1.5553,-.645,1.3043;1.8495,-.5551,-.5877;-2.7533,-.6981,1.0114;-2.8542,.4291,-1.8371;5.3799,-1.8156,-.9054;2.5278,2.9963,-.1639;-3.8666,-.7324,.6722;-4.4558,-.2055,1.2273;2.6871,-.0903,-.8499;3.5102,-.6101,-.5817;-3.9381,-.4187,-.2933;2.6579,.8719,-.4453;4.8006,-1.4194,-.2446;5.2373,-1.4948,.6111;-3.778,.1727,-1.7026;-4.1255,-.1746,-2.5309;2.4317,2.1301,.2471;1.5631,2.0856,.6853;-1.2097,-1.325,1.892; 1.5105595 0.3541827 0.3447311 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= 2.40D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.901734107750 -783.901734108 1 7.815414922139e+02 -3.160661076789e+03 9.384612128086e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT832.300S Wed Jun 28 11:07:28 2023 -24.78749 -24.77577 -24.77457 -19.33624 -19.31534 -19.30172 -19.29199 -19.29015 -19.27984 -7.00015 -1.33812 -1.29661 -1.29042 -1.24024 -1.21856 -1.18943 -1.17931 -1.17547 -1.16529 -0.75471 -0.74320 -0.73637 -0.72653 -0.72441 -0.71191 -0.70338 -0.69384 -0.66692 -0.64243 -0.63491 -0.59577 -0.58790 -0.56302 -0.55837 -0.55588 -0.54536 -0.53638 -0.52996 -0.52649 -0.52054 -0.50737 -0.50414 -0.49383 -0.48837 -0.48129 -0.47440 -0.13250 -0.12287 -0.10203 -0.09632 -0.08089 -0.05626 -0.04360 -0.03983 -0.02978 -0.01877 -0.00356 -0.00016 0.00325 0.01309 0.01740 0.02190 0.03233 0.03516 0.04463 0.05055 0.05684 0.05992 0.07004 0.07199 0.07775 0.07975 0.08271 0.09576 0.10450 0.10762 0.11272 0.12640 0.13114 0.13802 0.14046 0.14607 0.15031 0.16054 0.16701 0.17043 0.17517 0.18608 0.19346 0.20707 0.22086 0.22396 0.23013 0.23756 0.25135 0.27597 0.28613 0.31057 0.32666 0.33994 0.34152 0.35109 0.36491 0.36645 0.37306 0.37456 0.38309 0.39006 0.40076 0.41249 0.41434 0.42468 0.44971 0.47432 0.47795 0.49801 0.50548 0.52338 0.52852 0.64372 0.74837 0.76262 0.76594 0.78625 0.79163 0.81130 0.82628 0.83486 0.83744 0.85426 0.86661 0.87776 0.88948 0.89153 0.90981 0.91726 0.92898 0.93466 0.97181 1.04530 1.06239 1.07756 1.09512 1.09906 1.13304 1.15091 1.16190 1.17256 1.17799 1.19532 1.20600 1.22098 1.23001 1.24186 1.25168 1.25680 1.27707 1.27912 1.28560 1.29641 1.31123 1.31741 1.32315 1.32727 1.34155 1.36004 1.36902 1.38804 1.41498 1.44073 1.45539 1.47269 1.50670 1.51466 1.52953 1.60617 1.61689 1.63144 1.65488 1.72620 1.73915 1.78502 1.80234 1.82389 1.84270 1.86377 1.86797 1.88504 1.89505 1.90922 1.92862 1.93954 1.95733 2.04502 2.06998 2.08243 2.09591 2.11170 2.13015 2.17270 2.19167 2.24571 2.26297 2.30292 2.32190 2.37496 2.40080 2.43009 2.49300 2.51104 2.52047 2.55443 2.57601 2.60380 2.62842 2.70367 2.90431 2.95477 2.96591 2.97293 2.99841 3.00011 3.02995 3.04755 3.08417 3.11194 3.13676 3.14711 3.15031 3.15581 3.19282 3.20690 3.35100 3.48122 3.49698 3.52730 3.56396 3.57001 3.63744 3.64696 3.65507 3.67458 3.67828 3.68135 3.69503 3.69843 3.70421 3.70966 3.73239 3.73899 3.75367 3.76517 3.78341 3.85333 3.87303 3.95788 4.09597 4.12091 4.25425 4.51699 4.55334 4.77065 4.80556 4.80999 4.85077 4.86956 4.88436 5.11066 5.14258 5.20523 5.20920 5.36731 5.46287 5.47997 5.49176 5.55484 5.58470 5.67048 5.81064 6.15347 6.19636 6.23312 6.27647 6.29459 6.34782 6.45400 6.47067 6.53564 14.41108 49.68244 49.70846 49.72328 49.74524 49.75304 49.77783 66.69350 66.69867 66.71115 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 1.067049 -0.415142 -0.420846 -0.450794 -0.818694 0.364582 0.602691 0.334480 0.327775 0.322877 -0.600084 0.319017 -0.605467 0.555542 0.474758 0.491639 -0.634522 0.323082 -0.611497 0.325140 -0.599874 0.339825 0.308462 1.00000 3.0318 -1.4255 -0.5869 3.4013 29.5348 -44.9761 -44.6406 -5.5376 -1.4507 -3.1298 49.5620 -24.9488 -24.6133 -5.5376 -1.4507 -3.1298 133.6800 31.8413 -16.7635 56.8342 -81.4512 -20.7452 -37.0929 -16.3262 -1.7904 -3.1077 -588.1204 -293.4336 -260.8097 -465.3814 -42.1649 41.9552 -10.8965 79.2093 -11.1101 -355.3984 -274.6453 -112.7951 43.6972 -33.1155 -5.9811 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF86 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9017341 RMSD=1.476e-09 Dipole=-0.7684163,1.0731713,-0.22023 Quadrupole=19.9539166,-1.504135,-18.4497816,-25.799867,1.1951292,2.101243 PG=C01 [X(B1F3H13O6)] 0 0.4389652927 -0.2858865374 0.4304089432 0 0.0767427315 1.0301747507 -0.010373271 0 -0.6320877991 -0.8005101256 1.1756272913 0 0.7249050918 -1.0996390943 -0.6611718214 0 1.6591680584 -0.1885209965 1.2602306447 0 -1.4064705148 1.3884189482 -0.5553231564 0 2.7178285926 -0.7368792735 0.9403912135 0 2.1595070572 -1.8034052709 -1.8784387462 0 -3.8657966585 4.2219220891 -0.8309200082 0 -3.7323288647 -1.3608109546 -0.0220355288 0 3.6921057969 -1.2604317353 0.5766182338 0 3.9626046825 -2.0022424055 1.1328692906 0 -2.3722045959 1.3938664373 -0.7869669794 0 -2.823385479 2.2553125068 -0.515141246 0 3.5690223236 -1.5808723746 -0.3814982908 0 -2.8079034663 0.5476220184 -0.357389622 0 -3.5361505606 3.6000487556 -0.1723087358 0 -3.85150911 3.8918994637 0.6901963223 0 3.0935528857 -2.0342510119 -1.7706969784 0 3.5404822949 -1.9141357379 -2.6151919294 0 -3.2089715334 -0.6494743146 0.3634584406 0 -2.4177006654 -1.0336114344 0.7815664386 0 1.7122895964 0.5809228031 1.8367170266 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 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:.439,-.2859,.4304;.0767,1.0302,-.0104;-.6321,-.8005,1.1756;.7249,-1.0996,-.6612;1.6592,-.1885,1.2602;-1.4065,1.3884,-.5553;2.7178,-.7369,.9404;2.1595,-1.8034,-1.8784;-3.8658,4.2219,-.8309;-3.7323,-1.3608,-.022;3.6921,-1.2604,.5766;3.9626,-2.0022,1.1329;-2.3722,1.3939,-.787;-2.8234,2.2553,-.5151;3.569,-1.5809,-.3815;-2.8079,.5476,-.3574;-3.5362,3.6,-.1723;-3.8515,3.8919,.6902;3.0936,-2.0343,-1.7707;3.5405,-1.9141,-2.6152;-3.209,-.6495,.3635;-2.4177,-1.0336,.7816;1.7123,.5809,1.8367; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF86 gas 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 46 656.7762800046 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) -0.0196423455 0.000000 1.434403 0.000000 1.402620 2.293566 0.000000 1.391224 2.319431 2.303202 0.000000 1.478844 2.367219 2.373087 2.322665 0.000000 2.679664 1.620256 2.896078 3.277865 3.896295 0.000000 2.378381 3.316891 3.358768 2.582313 1.234405 4.874823 0.000000 3.254828 3.982054 4.257478 2.008758 3.565030 4.965337 3.065127 0.000000 6.359423 5.138498 6.301423 7.030105 7.372256 3.762044 8.430384 8.585229 0.000000 4.331266 4.497330 3.370434 4.510392 5.664513 3.640368 6.551342 6.193210 5.642607 0.000000 3.399123 4.319987 4.389646 3.219046 2.397739 5.856038 1.164326 2.944653 9.442418 7.449207 0.000000 3.981879 5.059889 4.749441 3.809984 2.934557 6.570658 1.785402 3.515490 10.192181 7.807512 0.965851 0.000000 3.493744 2.594747 3.419806 3.978126 4.790296 0.993142 5.782066 5.652457 3.198538 3.165960 6.758737 7.439700 0.000000 4.242015 3.188494 4.122928 4.885426 5.405326 1.661556 6.463501 6.569702 2.248086 3.761074 7.483584 8.178776 1.009724 0.000000 3.483309 4.376222 4.547849 2.898069 2.877753 5.796761 1.784446 2.068111 9.441977 7.313506 1.017752 1.620422 6.656700 7.456343 0.000000 3.443475 2.945244 2.983584 3.909794 4.807632 1.646248 5.819613 5.702288 3.852772 2.146891 6.811134 7.386641 1.044270 1.715031 6.722816 0.000000 5.591539 4.436606 5.442006 6.362598 6.587622 3.094114 7.691508 8.034221 0.963930 4.967011 8.742588 9.450952 2.569011 1.560091 8.795976 3.143550 0.000000 5.994127 4.910339 5.711307 6.905449 6.880577 3.714424 8.040173 8.669873 1.556571 5.302117 9.135948 9.797818 3.257380 2.277783 9.282459 3.656602 0.963609 0.000000 3.866327 4.646567 4.907478 2.777596 3.827623 5.782907 3.028918 0.968163 9.405075 7.078418 2.543020 3.031002 6.526425 7.415318 1.536716 6.594747 8.846081 9.455641 0.000000 4.641798 5.239421 5.746374 3.522652 4.640688 6.294622 3.834692 1.569127 9.782014 7.741086 3.261590 3.772786 7.017489 7.892612 2.258598 7.173557 9.297991 9.963793 0.962988 0.000000 3.666623 3.709028 2.706060 4.089976 4.971465 2.871616 5.955456 5.931123 5.058504 0.963591 6.931347 7.338493 2.489759 3.059150 6.882126 1.453794 4.295642 4.598227 6.796620 7.485109 0.000000 2.973709 3.332961 1.843376 3.458587 4.190961 2.945521 5.146546 5.349677 5.684868 1.575145 6.117449 6.462968 2.890504 3.558518 6.123158 1.987405 4.861236 5.130771 6.155424 6.914711 0.973902 0.000000 2.085765 2.507705 2.800268 3.168385 0.962913 4.012552 1.884439 4.437049 7.175529 6.071998 2.982970 3.497437 4.922163 5.376539 3.611273 5.024675 6.379454 6.575175 4.664811 5.420987 5.282346 4.558167 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:-.56,.0186,.4349;.3947,-.9595,-.0004;.1336,1.0138,1.139;-1.2334,.5563,-.6573;-1.5553,-.645,1.3043;1.8495,-.5551,-.5877;-2.7533,-.6981,1.0114;-2.8542,.4291,-1.8371;5.3799,-1.8156,-.9054;2.5278,2.9963,-.1639;-3.8666,-.7324,.6722;-4.4558,-.2055,1.2273;2.6871,-.0903,-.8499;3.5102,-.6101,-.5817;-3.9381,-.4187,-.2933;2.6579,.8719,-.4453;4.8006,-1.4194,-.2446;5.2373,-1.4948,.6111;-3.778,.1727,-1.7026;-4.1255,-.1746,-2.5309;2.4317,2.1301,.2471;1.5631,2.0856,.6853;-1.2097,-1.325,1.892; 1.5105595 0.3541827 0.3447311 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 507 RedAO= T EigKep= 4.81D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 548 548 548 548 548 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.907083813536 -783.943736944527 -0.036653130991 -783.943904701271 -0.000167756744 -783.944113791520 -0.000209090249 -783.944125503367 -0.000011711847 -783.944126545338 -0.000001041971 -783.944126599958 -0.000000054621 -783.944126609929 -0.000000009971 -783.944126610002 -0.000000000073 -783.944126610 9 7.814135966587e+02 -3.160795609176e+03 9.386812482480e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967814 LenY= 11323645758 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT858.200S Wed Jun 28 11:09:17 2023 -24.78544 -24.77323 -24.77238 -19.33514 -19.31451 -19.30102 -19.29105 -19.28812 -19.27901 -6.98912 -1.33380 -1.29302 -1.28678 -1.23831 -1.21662 -1.18789 -1.17724 -1.17292 -1.16321 -0.75247 -0.74079 -0.73388 -0.72323 -0.72221 -0.71023 -0.70098 -0.69156 -0.66357 -0.63906 -0.63137 -0.59466 -0.58658 -0.56216 -0.55711 -0.55442 -0.54368 -0.53604 -0.52919 -0.52569 -0.51931 -0.50655 -0.50309 -0.49426 -0.48826 -0.48070 -0.47447 -0.13259 -0.12277 -0.10203 -0.09634 -0.08113 -0.05703 -0.04472 -0.04118 -0.03052 -0.01979 -0.00513 -0.00232 0.00240 0.01010 0.01634 0.02025 0.02920 0.03397 0.04237 0.04630 0.05419 0.05560 0.06668 0.06846 0.07246 0.07731 0.08073 0.09322 0.10173 0.10309 0.10646 0.12155 0.12290 0.12824 0.13293 0.13949 0.14842 0.15630 0.15704 0.16254 0.17038 0.18103 0.18999 0.19365 0.20542 0.21832 0.22352 0.22742 0.24229 0.25797 0.26912 0.27116 0.28752 0.29691 0.31082 0.32047 0.32801 0.33853 0.34832 0.34944 0.35502 0.36217 0.36436 0.36877 0.37830 0.38659 0.39463 0.40341 0.41417 0.43359 0.43691 0.45848 0.47548 0.47634 0.49085 0.49379 0.50458 0.51780 0.52072 0.52978 0.54613 0.56660 0.56963 0.58350 0.59997 0.60885 0.61795 0.62278 0.64387 0.65210 0.66353 0.67170 0.69326 0.70119 0.70866 0.71526 0.72482 0.73460 0.73882 0.74613 0.75890 0.77164 0.78661 0.81526 0.82713 0.83767 0.84122 0.85198 0.85457 0.86163 0.88009 0.88858 0.89981 0.91639 0.92362 0.92664 0.93356 0.94330 0.95488 0.96178 0.97942 0.98405 0.99082 0.99723 1.00959 1.01192 1.03055 1.03849 1.04132 1.05066 1.06093 1.06576 1.08431 1.08540 1.09554 1.11001 1.11834 1.11974 1.12611 1.14428 1.15570 1.16390 1.18206 1.19104 1.19497 1.20480 1.22494 1.23655 1.24072 1.25318 1.26009 1.27906 1.28261 1.29341 1.29983 1.31497 1.32578 1.32749 1.33579 1.34295 1.35813 1.36253 1.37299 1.38406 1.39439 1.39826 1.43966 1.44319 1.45211 1.46741 1.47845 1.48663 1.51540 1.52608 1.53283 1.54111 1.55252 1.57270 1.57858 1.60821 1.61692 1.62939 1.66694 1.68269 1.69361 1.70646 1.73737 1.76679 1.79602 1.81845 1.83577 1.85738 1.91905 1.93524 1.98930 2.02533 2.06753 2.08466 2.11420 2.12855 2.16518 2.20377 2.22210 2.36255 2.38299 2.45165 2.48727 2.54820 2.55807 2.55995 2.58345 2.59435 2.60515 2.62816 2.63876 2.64332 2.67160 2.68912 2.73700 2.76702 2.78455 2.80712 2.83988 2.89248 2.89714 2.96403 2.98947 3.02345 3.02548 3.02996 3.07509 3.10020 3.10948 3.12300 3.13105 3.14745 3.15988 3.17662 3.17956 3.20006 3.21984 3.23536 3.24203 3.25761 3.27046 3.27874 3.28887 3.29472 3.30929 3.31951 3.35520 3.36485 3.38499 3.39515 3.45072 3.50022 3.54165 3.60829 3.61807 3.65807 3.68182 3.76847 3.77981 3.79823 3.82419 3.83877 3.84457 3.85415 3.88938 3.91818 3.93060 3.94872 3.96258 3.97445 3.97622 4.08012 4.09467 4.14554 4.17803 4.19124 4.19968 4.20771 4.23316 4.32536 4.41574 4.45254 4.46291 4.50150 4.50400 4.52963 4.53594 4.55121 4.56646 4.58287 4.59593 4.60813 4.62095 4.62523 4.64029 4.66117 4.70189 4.71089 4.73839 4.74821 4.78253 4.81119 4.82452 4.82815 4.83526 4.84500 4.87745 4.90499 4.93518 4.94365 4.95335 4.97013 4.97373 4.99690 5.01318 5.01579 5.03226 5.05617 5.07294 5.07736 5.08347 5.08937 5.09513 5.10594 5.12885 5.13514 5.15189 5.16935 5.18584 5.22189 5.25301 5.25793 5.28060 5.29109 5.30365 5.30514 5.31970 5.34013 5.37752 5.39101 5.40330 5.41244 5.43291 5.45965 5.46179 5.47269 5.52263 5.56847 5.58738 5.59234 5.62895 5.64274 5.65216 5.65824 5.68545 5.70412 5.70671 5.80035 5.99761 6.25961 6.31055 6.33608 6.38109 6.42921 6.45839 6.51874 6.52094 6.52375 6.53036 6.54099 6.54630 6.56467 6.57074 6.60777 6.61520 6.64830 6.68499 6.69361 6.73716 6.77672 6.79875 6.84017 6.85116 6.85731 6.86987 6.87438 6.88678 6.90537 6.93453 6.95921 6.96693 7.02839 7.05994 7.09556 7.21755 7.24657 7.27468 7.32871 7.33672 7.58898 7.91398 7.92899 14.16675 14.17944 14.20838 14.21072 14.22572 14.23824 14.24151 14.25015 14.26483 14.27356 14.27810 14.29895 14.30460 14.31791 14.31995 14.32321 14.37716 14.41393 14.51962 14.53223 14.54182 14.55751 14.64201 14.67492 14.75857 14.79587 14.83393 14.89645 14.92009 14.92483 15.87813 19.21264 19.21691 19.23015 19.23362 19.25086 19.26507 19.27346 19.30149 19.34448 19.37925 19.42602 19.45086 19.47885 19.51537 19.53570 49.79610 49.82382 49.84915 49.89033 49.89759 50.02289 66.84750 66.93423 66.95722 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 1.153987 -0.477192 -0.464484 -0.319279 -0.900640 0.405086 0.686289 0.347728 0.258170 0.266062 -0.672726 0.268307 -0.691330 0.557819 0.543426 0.587410 -0.496016 0.252407 -0.583516 0.268014 -0.597270 0.362430 0.245319 1.00000 2.9561 -1.4355 -0.5672 3.3348 29.6765 -44.6794 -44.4386 -5.2210 -1.5522 -3.0529 49.4904 -24.8656 -24.6248 -5.2210 -1.5522 -3.0529 127.5594 30.8607 -16.2427 55.5373 -79.5370 -20.9708 -35.9610 -15.8799 -1.6248 -2.4525 -598.1696 -294.6072 -261.9228 -450.5800 -40.1801 42.9688 -10.9998 76.7571 -10.4524 -353.1834 -274.2774 -112.4721 42.5649 -32.7667 -6.1459 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF86 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9441266 RMSD=9.143e-09 Dipole=-0.7403362,1.0620023,-0.2132442 Quadrupole=20.1326699,-1.6744659,-18.458204,-25.6319277,1.2244622,2.0109107 PG=C01 [X(B1F3H13O6)] 0 0.4389652927 -0.2858865374 0.4304089432 0 0.0767427315 1.0301747507 -0.010373271 0 -0.6320877991 -0.8005101256 1.1756272913 0 0.7249050918 -1.0996390943 -0.6611718214 0 1.6591680584 -0.1885209965 1.2602306447 0 -1.4064705148 1.3884189482 -0.5553231564 0 2.7178285926 -0.7368792735 0.9403912135 0 2.1595070572 -1.8034052709 -1.8784387462 0 -3.8657966585 4.2219220891 -0.8309200082 0 -3.7323288647 -1.3608109546 -0.0220355288 0 3.6921057969 -1.2604317353 0.5766182338 0 3.9626046825 -2.0022424055 1.1328692906 0 -2.3722045959 1.3938664373 -0.7869669794 0 -2.823385479 2.2553125068 -0.515141246 0 3.5690223236 -1.5808723746 -0.3814982908 0 -2.8079034663 0.5476220184 -0.357389622 0 -3.5361505606 3.6000487556 -0.1723087358 0 -3.85150911 3.8918994637 0.6901963223 0 3.0935528857 -2.0342510119 -1.7706969784 0 3.5404822949 -1.9141357379 -2.6151919294 0 -3.2089715334 -0.6494743146 0.3634584406 0 -2.4177006654 -1.0336114344 0.7815664386 0 1.7122895964 0.5809228031 1.8367170266