Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization basicity/ CONF44 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:.0642,-.183,-.5018;-.5416,-1.0477,.3827;-.8878,.2855,-1.4443;.6635,.8734,.1522;1.1311,-.9126,-1.2728;-2.2933,.8308,-.8275;2.2274,-.6458,-1.1412;4.1818,-2.1985,1.5633;-.763,2.6681,1.1274;-4.2974,-1.3334,1.1782;3.4356,-.3647,-.9765;3.5646,.5749,-.8081;-2.9815,1.1464,-.1874;-2.5337,1.884,.376;3.8895,-.8742,-.2448;-3.2459,.348,.4114;-1.7007,2.8861,1.09;-1.9521,3.2562,1.9404;4.6421,-1.6245,.9457;5.502,-2.0223,.7852;-3.5046,-.8028,1.3011;-2.7539,-1.4054,1.3459;.896,-1.2234,-2.1539; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141280/Gau-6985.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141280/" 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/ CONF44 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 3 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 1.3773 1.4192 1.3794 1.505 1.6289 1.1359 0.9635 0.9915 1.2513 0.9606 0.9634 0.9619 0.9633 1.0005 1.0305 1.0324 1.4859 1.5959 1.4775 0.961 0.961 0.9637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 7 3 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 6 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 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.7949 111.56 109.6594 110.6983 107.181 107.8257 115.9712 120.7284 116.8656 114.6559 161.8016 111.8084 114.8308 107.9437 106.2067 107.8227 110.3498 114.3178 107.8974 122.5712 122.3169 106.7884 119.4763 119.7992 107.6439 112.2473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 A33 A34 5 13 11 13 5 13 11 13 7 14 15 16 7 14 15 16 11 17 19 21 11 17 19 21 9 1 2 1 9 1 2 1 -1 -1 -1 -1 -2 -2 -2 -2 179.9912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.012 181.0437 175.737 178.8331 177.0395 182.5326 177.6689 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 4 5 2 2 3 3 4 4 1 1 1 23 23 3 3 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 22 48.4716 -75.1352 167.5195 -113.7299 98.5828 127.1348 -20.5525 7.9233 -139.764 12.5606 -34.3588 88.836 114.5243 -122.2808 49.8126 -68.4716 -6.7028 132.9827 118.2732 -102.0413 -29.9873 -163.0662 84.5746 -48.5043 -101.7801 25.9145 144.2154 -88.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 657.0994558474 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= 2.01D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 58 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00069 0.00132 0.00174 0.00214 0.00230 0.00307 0.00396 0.00593 0.01099 0.01215 0.01394 0.01444 0.01591 0.02137 0.02457 0.02839 0.03549 0.03785 0.04089 0.04476 0.04848 0.05463 0.05820 0.06703 0.07596 0.08880 0.10280 0.10959 0.11523 0.11854 0.12477 0.12951 0.13392 0.14056 0.14567 0.14623 0.15482 0.15988 0.16290 0.16614 0.18073 0.20353 0.26023 0.29209 0.30609 0.39608 0.40457 0.42714 0.44935 0.47007 0.47716 0.49962 0.51100 0.54654 0.54792 0.55035 0.55146 0.55289 0.55369 0.57134 0.58216 1.14000 -4.12073507e-09 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.61861 2.66339 2.64272 2.86689 3.39482 2.03666 1.82523 1.85499 2.57162 1.81998 1.83356 1.81994 1.81977 1.87088 1.95430 1.95718 2.80621 3.14626 2.79496 1.81977 1.82063 1.83196 1.94673 1.93624 1.89264 1.93002 1.85186 1.90363 2.06873 2.06582 1.99178 1.95589 2.57582 2.08195 2.12494 1.90435 1.85143 1.85891 1.90278 1.97928 1.91116 2.22911 2.24008 1.86840 2.17470 2.23341 1.91118 1.96599 3.16119 2.95343 3.17867 2.96370 3.17056 3.17605 3.10811 3.09845 0.98143 -1.18206 3.03914 -1.43384 2.48982 2.75601 0.39649 0.67661 -1.68290 0.06560 -0.43387 2.06125 1.93674 -1.85133 0.95018 -1.07531 -1.11267 2.02009 1.45225 -1.69818 -0.51528 1.95863 1.42710 -2.38218 -1.88129 0.57650 2.46289 -1.36250 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00006 0.00003 0.00000 0.00000 -0.00006 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00001 -0.00001 -0.00000 0.00005 -0.00005 -0.00003 0.00001 -0.00002 0.00000 -0.00004 0.00000 -0.00001 0.00000 -0.00000 0.00011 -0.00002 -0.00004 -0.00002 -0.00001 0.00003 -0.00006 -0.00001 -0.00007 -0.00001 -0.00001 -0.00002 0.00001 -0.00003 -0.00002 -0.00003 -0.00001 -0.00009 -0.00008 -0.00008 -0.00035 -0.00027 -0.00034 -0.00026 -0.00035 -0.00026 0.00004 0.00030 0.00023 0.00021 0.00015 -0.00003 -0.00003 -0.00012 0.00010 -0.00016 0.00007 0.00001 0.00009 -0.00000 0.00008 0.00028 0.00002 0.00030 0.00004 -0.00003 0.00002 0.00003 -0.00003 -0.00021 0.00004 0.00000 0.00001 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00002 -0.00007 -0.00002 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00004 0.00003 0.00015 0.00001 -0.00004 0.00000 -0.00005 -0.00003 -0.00002 0.00003 -0.00004 -0.00004 -0.00001 -0.00001 0.00002 0.00007 -0.00002 -0.00006 0.00005 -0.00002 0.00003 -0.00006 -0.00006 -0.00001 0.00002 0.00002 -0.00010 -0.00008 -0.00007 -0.00008 -0.00006 -0.00009 -0.00007 -0.00007 -0.00005 0.00004 -0.00023 -0.00030 -0.00025 -0.00032 -0.00011 -0.00005 0.00002 0.00007 -0.00002 0.00004 0.00020 0.00010 0.00014 0.00003 0.00001 -0.00006 0.00010 0.00003 -0.00002 0.00003 0.00003 -0.00003 -0.00027 0.00007 0.00000 0.00001 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00009 0.00005 0.00009 0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00005 -0.00001 0.00000 -0.00001 0.00005 -0.00006 -0.00007 0.00004 0.00014 0.00001 -0.00007 0.00001 -0.00006 -0.00003 -0.00002 0.00013 -0.00006 -0.00008 -0.00003 -0.00001 0.00005 0.00000 -0.00003 -0.00013 0.00004 -0.00003 0.00001 -0.00005 -0.00010 -0.00003 -0.00002 0.00001 -0.00019 -0.00016 -0.00015 -0.00043 -0.00033 -0.00043 -0.00033 -0.00042 -0.00031 0.00008 0.00006 -0.00006 -0.00004 -0.00017 -0.00014 -0.00008 -0.00010 0.00018 -0.00017 0.00010 0.00021 0.00019 0.00013 0.00011 0.00029 -0.00003 0.00040 0.00007 2.61859 2.66342 2.64274 2.86686 3.39455 2.03672 1.82523 1.85500 2.57148 1.81998 1.83356 1.81994 1.81977 1.87087 1.95432 1.95716 2.80612 3.14631 2.79505 1.81977 1.82063 1.83197 1.94671 1.93623 1.89269 1.93001 1.85186 1.90362 2.06878 2.06576 1.99171 1.95593 2.57596 2.08197 2.12487 1.90435 1.85136 1.85888 1.90276 1.97941 1.91110 2.22903 2.24005 1.86838 2.17475 2.23341 1.91115 1.96586 3.16123 2.95340 3.17868 2.96364 3.17046 3.17602 3.10809 3.09846 0.98124 -1.18223 3.03900 -1.43428 2.48950 2.75557 0.39616 0.67620 -1.68321 0.06568 -0.43381 2.06118 1.93670 -1.85150 0.95004 -1.07539 -1.11277 2.02027 1.45207 -1.69808 -0.51507 1.95882 1.42723 -2.38206 -1.88100 0.57647 2.46329 -1.36243 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001012 0.000322 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.684834e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 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 1.3857 1.4094 1.3985 1.5171 1.7965 1.0778 0.9659 0.9816 1.3608 0.9631 0.9703 0.9631 0.963 0.99 1.0342 1.0357 1.485 1.6649 1.479 0.963 0.9634 0.9694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 7 3 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 6 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 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 111.5393 110.9382 108.4403 110.5817 106.1035 109.0702 118.5294 118.3628 114.1205 112.0642 147.5839 119.2872 121.7503 109.111 106.0789 106.5078 109.0211 113.4041 109.5015 127.7184 128.3472 107.0514 124.601 127.9647 109.5027 112.6428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 A32 A33 5 13 11 13 5 13 11 7 14 15 16 7 14 15 11 17 19 21 11 17 19 9 1 2 1 9 1 2 -1 -1 -1 -1 -2 -2 -2 181.1228 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.2193 182.1243 169.8073 181.6595 181.9742 178.0815 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 4 5 2 2 3 3 4 4 1 1 1 23 23 3 3 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 3 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 56.2318 -67.7272 174.1302 -82.1532 142.6564 157.9075 22.7172 38.7672 -96.4232 3.7586 -24.8589 118.1007 110.967 -106.0734 54.4415 -61.6106 -63.7513 115.7425 83.2075 -97.2986 -29.5236 112.2211 81.7667 -136.4886 -107.7898 33.0312 141.1135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0195211731 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:.0642,-.183,-.5018;-.5416,-1.0477,.3827;-.8878,.2855,-1.4442;.6635,.8734,.1522;1.1311,-.9126,-1.2727;-2.2933,.8308,-.8275;2.2274,-.6458,-1.1412;4.1818,-2.1985,1.5633;-.763,2.6681,1.1274;-4.2974,-1.3334,1.1782;3.4356,-.3647,-.9765;3.5646,.5749,-.8081;-2.9816,1.1464,-.1874;-2.5337,1.884,.376;3.8895,-.8742,-.2448;-3.2459,.348,.4114;-1.7007,2.8861,1.09;-1.9521,3.2562,1.9404;4.6421,-1.6245,.9457;5.502,-2.0223,.7852;-3.5046,-.8028,1.3011;-2.7539,-1.4054,1.3459;.896,-1.2234,-2.1539; 0.000000 1.377334 0.000000 1.419180 2.288023 0.000000 1.379413 2.279510 2.302323 0.000000 1.504976 2.357272 2.353899 2.332112 0.000000 2.586867 2.839351 1.628859 3.115211 3.868377 0.000000 2.302688 3.186128 3.265485 2.535017 1.135938 4.766066 0.000000 5.028090 5.002932 6.396636 4.879168 4.359338 7.537937 3.680439 0.000000 3.386375 3.796194 3.507959 2.491441 4.708515 3.088571 5.007109 6.951666 0.000000 4.813469 3.849717 4.596051 5.525719 5.971004 3.566965 6.958855 8.531954 5.339162 0.000000 3.409446 4.258168 4.396910 3.238943 2.387160 5.854168 1.251329 3.220355 5.590377 8.085788 0.000000 3.594602 4.572988 4.506933 3.070408 2.889776 5.863550 1.841010 3.700872 5.182272 8.330578 0.963273 0.000000 3.338080 3.330505 2.589319 3.671032 4.725599 0.991472 5.590580 8.097368 2.994383 3.121804 6.639668 6.600313 0.000000 3.433977 3.544487 2.928713 3.360639 4.895932 1.617206 5.600868 7.948291 2.077246 3.755762 6.520579 6.348651 1.030531 0.000000 3.895716 4.478710 5.060240 3.690325 2.943955 6.440015 1.902201 2.260249 6.006419 8.322345 1.000517 1.588323 7.162220 7.017895 0.000000 3.474591 3.043349 3.001334 3.953114 4.856297 1.635690 5.775399 7.936192 3.472845 2.126185 6.861212 6.922577 1.032410 1.693467 7.269018 0.000000 3.881706 4.161509 3.720983 3.243441 5.294456 2.872608 5.734263 7.789800 0.963404 4.955235 6.420168 6.055355 2.509710 1.485876 6.868152 3.047951 0.000000 4.675206 4.789484 4.627444 3.964451 6.099914 3.695965 6.495339 8.217078 1.555829 5.210134 7.116554 6.721381 3.168365 2.160704 7.480587 3.531223 0.960958 0.000000 5.013024 5.246048 6.319810 4.764283 4.213737 7.567912 3.338300 0.960633 6.904741 8.947297 2.595744 3.012355 8.190376 8.007941 1.595862 8.148472 7.784444 8.264021 0.000000 5.882975 6.134978 7.150282 5.674228 4.956999 8.456291 4.040982 1.542569 7.833780 9.831506 3.181473 3.610777 9.108126 8.944283 2.231462 9.071109 8.721482 9.206543 0.960956 0.000000 4.046112 3.111692 3.945799 4.637131 5.303445 2.944020 6.232611 7.816497 4.426484 0.961877 7.317460 7.504708 2.507733 3.002909 7.554314 1.477478 4.111724 4.392510 8.195756 9.103450 0.000000 3.584630 2.439175 3.758489 4.277426 4.710923 3.152231 5.619211 6.984262 4.539265 1.554309 6.692185 6.963069 2.985712 3.436485 6.851763 2.046910 4.426210 4.767247 7.410034 8.297879 0.963711 0.000000 2.122224 2.920937 2.441802 3.125478 0.963499 4.018805 1.769702 5.056224 5.353836 6.171406 2.928007 3.488145 4.951603 5.274389 3.567590 5.119107 5.844076 6.703846 4.878724 5.522004 5.610634 5.059911 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:-.1252,-.1752,.5008;.2909,-1.2108,-.3063;.8299,.0483,1.5264;-.3405,.9781,-.2247;-1.4202,-.5455,1.1724;2.3823,.1538,1.0448;-2.3802,.0107,.9286;-4.437,-1.0473,-1.9342;1.6166,2.2614,-1.0791;3.8706,-2.5653,-.7201;-3.44,.6103,.6405;-3.2833,1.5408,.4464;3.1871,.2379,.4718;3.0185,1.0469,-.144;-3.9502,.2174,-.1253;3.2695,-.6269,-.0861;2.5702,2.2107,-.9517;2.9923,2.4601,-1.7783;-4.7715,-.3425,-1.3738;-5.7196,-.4776,-1.2939;3.2739,-1.8403,-.929;2.3912,-2.2111,-1.0394;-1.3636,-.8724,2.0769; 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0.000000 1.385709 0.000000 1.409403 2.310989 0.000000 1.398466 2.293672 2.308226 0.000000 1.517094 2.356208 2.339690 2.375637 0.000000 2.762652 3.098062 1.796461 3.201720 4.052032 0.000000 2.239776 2.893987 3.311992 2.621425 1.077753 4.949845 0.000000 5.897918 5.648325 7.107451 6.249992 4.934724 8.564067 4.128873 0.000000 2.982434 3.511188 3.257553 1.943760 4.251593 3.060860 4.562137 7.999183 0.000000 4.527977 3.523713 4.471075 5.157066 5.726241 3.627489 6.406622 8.566572 5.097896 0.000000 3.444143 3.931308 4.613018 3.445218 2.438269 6.178830 1.360843 3.348512 5.273523 7.429524 0.000000 3.717412 4.206387 4.949878 3.350182 3.033505 6.369065 2.015282 3.753174 4.983496 7.629638 0.962983 0.000000 3.374667 3.458153 2.677342 3.589946 4.792562 0.981619 5.608325 9.058167 2.970423 3.229102 6.761593 6.856053 0.000000 3.351222 3.570153 2.925016 3.148902 4.821038 1.611027 5.496503 8.990122 2.071536 3.796099 6.525390 6.479961 1.034172 0.000000 4.148533 4.394095 5.341180 4.293451 3.077416 6.909925 2.061542 2.385209 6.120626 7.800208 0.990025 1.591150 7.480973 7.301367 0.000000 3.391041 3.052342 2.966787 3.768939 4.817886 1.616785 5.598637 8.689559 3.360362 2.206254 6.724956 6.846630 1.035694 1.685331 7.342500 0.000000 3.588385 3.957050 3.593771 2.788448 4.974559 2.871328 5.398179 8.817856 0.970281 4.816209 6.186580 5.929905 2.508010 1.484980 7.013867 2.972119 0.000000 4.438276 4.895992 4.392901 3.501810 5.748826 3.629513 6.114607 9.556391 1.578800 5.653969 6.816092 6.474020 3.231659 2.209569 7.678335 3.794308 0.962979 0.000000 5.558090 5.536535 6.735908 5.845149 4.461524 8.288118 3.571049 0.963092 7.651491 8.698122 2.654294 3.112106 8.842161 8.736851 1.664930 8.579902 8.515125 9.215006 0.000000 6.348306 6.417765 7.462632 6.631477 5.142028 9.078613 4.253204 1.549166 8.459510 9.608692 3.287207 3.738294 9.676567 9.576275 2.349882 9.453200 9.343469 10.018051 0.963435 0.000000 3.687867 2.783153 3.685791 4.222719 4.984369 2.882571 5.653313 8.101201 4.150625 0.963069 6.680544 6.834676 2.504532 2.962942 7.128660 1.479031 3.922097 4.796593 8.151089 9.063713 0.000000 3.093563 1.972234 3.367999 3.761172 4.259657 3.073624 4.864723 7.140753 4.103559 1.578191 5.855347 6.056161 2.958915 3.325730 6.241332 2.057020 4.103701 5.038586 7.207144 8.120711 0.969433 0.000000 2.105255 3.141789 2.389793 2.897510 0.965870 4.184747 1.696032 5.520066 4.651360 6.299253 2.927216 3.563182 5.037521 5.118384 3.588281 5.212993 5.340271 6.050360 4.950162 5.502781 5.566881 4.927130 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:.0403,.1054,.4916;.1603,-1.0913,-.1967;.9791,.1963,1.5389;.1643,1.1954,-.3757;-1.3271,.1468,1.1475;2.7229,.0169,1.1461;-2.1719,.4503,.5511;-5.404,-1.563,-1.045;1.8289,1.8523,-1.1345;3.0193,-3.0863,-.7088;-3.2573,.8515,-.1651;-3.1318,1.422,-.9307;3.4086,-.0988,.4533;3.2654,.6705,-.2228;-4.0229,.2468,-.3335;3.2058,-1.0008,-.0137;2.7863,1.7013,-1.1784;3.2289,2.5167,-1.4362;-5.3519,-.7284,-.5672;-6.2339,-.542,-.2272;2.6658,-2.1905,-.7068;1.6971,-2.2249,-.6894;-1.3334,.5579,2.0214; 1.4484953 0.3667294 0.3414257 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 304 304 304 304 304 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.64D-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 -7.31765830e-01 -6.50200589e-01 -1.11247853e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 0.004127368 -0.003115127 -0.002667057 -0.007268379 -0.004013919 0.004996912 -0.003332385 0.000586573 -0.004242423 0.002346285 0.006920004 0.003428852 0.000650361 -0.001298404 -0.001954152 -0.000929704 0.000218808 -0.000430345 -0.002594906 -0.000090165 0.000118768 -0.001350247 -0.001666509 0.002824427 0.004405250 -0.001149807 -0.000190212 -0.002763339 -0.001719432 0.000761064 0.002610340 0.000092693 0.000572498 0.000922909 0.002167851 -0.000029940 0.000185632 0.000273758 -0.000129273 -0.001307828 -0.001554463 -0.001242115 -0.000229914 0.000911653 -0.000912825 0.000644540 0.001903507 -0.001058247 -0.000743102 -0.000409630 -0.000951497 -0.000719969 0.002402704 0.002577991 -0.000821329 0.001169988 -0.001355688 0.003491594 -0.001231962 -0.000078847 -0.000109698 0.001266872 -0.000476897 0.003989134 -0.002113685 0.000328289 -0.001202613 0.000448690 0.000110716 0.007268379 0.002291063 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.902199008944 -783.902199498551 -0.000000489607 -783.902199492794 0.000000005757 -783.902199508665 -0.000000015871 -783.902199508754 -0.000000000089 -783.902199508744 0.000000000010 -783.902199509 6 7.815336698912e+02 -3.165694731030e+03 9.407788147525e+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) PT18833S Wed Jun 28 09:42:48 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.027427 -0.382634 -0.438241 -0.424635 -0.786401 0.365640 0.595708 0.308615 0.320781 0.323501 -0.649756 0.306063 -0.599510 0.512854 0.492472 0.506626 -0.587978 0.320651 -0.604550 0.319175 -0.583566 0.327376 0.330382 1.00000 -24.79807 -24.78877 -24.78692 -19.34056 -19.32498 -19.29364 -19.29316 -19.28873 -19.27963 -7.01554 -1.35200 -1.30956 -1.30351 -1.24673 -1.22176 -1.18323 -1.17937 -1.17879 -1.16389 -0.75185 -0.74776 -0.74295 -0.73460 -0.70847 -0.70682 -0.70581 -0.68962 -0.67920 -0.65188 -0.64929 -0.60326 -0.59098 -0.57064 -0.56126 -0.55896 -0.55384 -0.54380 -0.53753 -0.53629 -0.52708 -0.51580 -0.50710 -0.49102 -0.48798 -0.48511 -0.47128 -0.13571 -0.12008 -0.10245 -0.10042 -0.08109 -0.05978 -0.04986 -0.03786 -0.02046 -0.01801 -0.00519 -0.00186 0.00635 0.01376 0.01433 0.01714 0.02543 0.03485 0.04135 0.04885 0.05187 0.05861 0.06129 0.06788 0.07638 0.07709 0.08339 0.09209 0.09802 0.10439 0.11575 0.11729 0.12084 0.12830 0.13660 0.14700 0.14880 0.15752 0.16388 0.16894 0.17379 0.18025 0.19119 0.19630 0.20386 0.21030 0.23234 0.23675 0.24869 0.25462 0.28209 0.29363 0.34005 0.34433 0.35193 0.35527 0.36084 0.36951 0.37288 0.38249 0.38916 0.39719 0.40014 0.41465 0.43513 0.44242 0.45028 0.46118 0.46350 0.47910 0.50217 0.51285 0.52048 0.62324 0.76227 0.76886 0.79064 0.79252 0.81424 0.81961 0.82137 0.83382 0.84889 0.86124 0.86604 0.87053 0.89026 0.89448 0.90401 0.91149 0.92611 0.93124 0.95398 1.00779 1.05458 1.08829 1.11385 1.11715 1.12755 1.13613 1.14756 1.15892 1.18438 1.19006 1.19337 1.21937 1.23299 1.25345 1.26273 1.26620 1.27182 1.28567 1.29161 1.29564 1.31302 1.31772 1.32146 1.34327 1.36082 1.36660 1.38030 1.39347 1.40214 1.42253 1.43392 1.47514 1.48770 1.50087 1.54586 1.56521 1.58207 1.59067 1.66386 1.71328 1.72370 1.75314 1.76353 1.83318 1.84137 1.86439 1.86709 1.87406 1.88157 1.92287 1.93985 1.96411 1.99631 2.03928 2.06019 2.09273 2.10835 2.11401 2.13318 2.17896 2.20653 2.21381 2.23704 2.26616 2.32946 2.33350 2.34912 2.42669 2.46406 2.50999 2.52491 2.54455 2.58855 2.59692 2.67683 2.70387 2.92166 2.98054 2.98135 2.98570 2.98878 2.99338 3.01805 3.04207 3.07174 3.08624 3.09024 3.12896 3.13734 3.16497 3.18688 3.19411 3.30833 3.44862 3.54309 3.55644 3.56882 3.57347 3.60747 3.63119 3.64929 3.66117 3.66723 3.67143 3.67795 3.69414 3.69840 3.71817 3.73055 3.75171 3.75629 3.75791 3.76972 3.82740 3.83862 3.95114 4.10176 4.11960 4.23722 4.50691 4.51635 4.78752 4.79069 4.80074 4.82152 4.88360 4.94180 5.13902 5.14042 5.20797 5.21676 5.33464 5.47854 5.47864 5.49838 5.51894 5.53963 5.64647 5.73820 6.15545 6.15989 6.23909 6.25382 6.32409 6.35944 6.41956 6.47124 6.48013 14.39400 49.69746 49.70815 49.73967 49.74185 49.74685 49.77926 66.68199 66.69770 66.69941 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 1.011019 -0.374263 -0.443011 -0.410362 -0.742741 0.340864 0.612082 0.316527 0.335936 0.341204 -0.726739 0.311202 -0.464350 0.458478 0.505261 0.465587 -0.625564 0.340414 -0.627561 0.314056 -0.619377 0.339797 0.341541 1.00000 -1.21121312e+00 -1.54966434e-01 -4.32197291e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0786 -0.3939 -1.0985 3.2924 19.3506 -33.9503 -52.1700 4.2902 0.9029 -0.2780 41.6071 -11.6937 -29.9134 4.2902 0.9029 -0.2780 -256.3577 -23.1962 10.5355 44.2506 -47.3598 -45.9932 -12.1521 10.7654 -30.9277 -17.8150 -492.7295 -274.7781 -265.7782 327.1316 110.8709 -22.9190 -5.7844 -4.0349 -0.6005 -231.7405 -454.5086 -98.7561 20.9447 -30.6422 20.5371 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.9021995 4.461E-9 5.425E-6 24.4026166,-2.7956703,-21.6069463,-15.1889955,-1.6820484,-2.3669593 C01 [X(B1F3H13O6)] 1.1402975 -0.4614223 0.40578 -0.000001947 -0.000026829 0.000000495 0.000004519 0.000009657 -0.000009788 -0.000004493 0.000006879 0.000002259 0.000003803 0.000011255 0.000002607 0.000005554 -0.000004046 0.000005997 0.000000042 -0.000004673 0.000003372 0.000002971 0.000003381 0.000003555 -0.000000123 0.000001762 -0.000000180 0.000003488 0.000006064 0.000000350 0.000002257 -0.000001865 0.000000228 -0.000001979 0.000000872 -0.000000317 0.000000050 -0.000000509 -0.000000534 -0.000007542 -0.000001636 -0.000006155 0.000007212 0.000005567 0.000004367 -0.000003241 -0.000002698 0.000002186 0.000005204 0.000004790 -0.000005307 -0.000010041 -0.000010733 -0.000002923 0.000003938 0.000001009 -0.000001135 0.000002399 0.000001342 -0.000002062 -0.000001421 -0.000001657 0.000003327 -0.000004585 -0.000001879 0.000003986 -0.000000606 0.000001482 -0.000003315 -0.000005459 0.000002465 -0.000001013 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:-.073,.0583,-.4778;-.487,-.8562,.4775;-1.0501,.2408,-1.4771;.2607,1.2813,.1126;1.1487,-.5023,-1.1812;-2.7007,.7471,-.9809;2.1103,-.3849,-.7089;4.6943,-2.9923,1.1809;-1.0053,2.6047,.7637;-3.7521,-1.6147,1.5638;3.3433,-.2342,-.1532;3.4977,.4914,.4609;-3.3008,1.0168,-.2524;-2.8408,1.8154,.2168;3.8899,-1.0128,.121;-3.3432,.2178,.4051;-1.9486,2.7987,.8819;-2.074,3.7504,.9583;4.8556,-2.3082,.5224;5.7043,-2.5059,.1117;-3.1338,-.9123,1.336;-2.236,-1.2748,1.287;1.1829,-.3091,-2.127; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization basicity/ CONF44 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:-.073,.0583,-.4778;-.487,-.8562,.4775;-1.0501,.2408,-1.4771;.2607,1.2813,.1126;1.1487,-.5023,-1.1812;-2.7007,.7471,-.9809;2.1103,-.3849,-.7089;4.6943,-2.9923,1.1809;-1.0053,2.6047,.7637;-3.7521,-1.6147,1.5638;3.3433,-.2342,-.1532;3.4977,.4914,.4609;-3.3008,1.0168,-.2524;-2.8408,1.8154,.2168;3.8899,-1.0128,.121;-3.3432,.2178,.4051;-1.9486,2.7987,.8819;-2.074,3.7504,.9583;4.8556,-2.3082,.5224;5.7043,-2.5059,.1117;-3.1338,-.9123,1.336;-2.236,-1.2748,1.287;1.1829,-.3091,-2.127; Optimization basicity/ CONF44 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/CONF44/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 3 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 1.3857 1.4094 1.3985 1.5171 1.7965 1.0778 0.9659 0.9816 1.3608 0.9631 0.9703 0.9631 0.963 0.99 1.0342 1.0357 1.485 1.6649 1.479 0.963 0.9634 0.9694 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 7 3 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 6 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 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 111.5393 110.9382 108.4403 110.5817 106.1035 109.0702 118.5294 118.3628 114.1205 112.0642 147.5839 119.2872 121.7503 109.111 106.0789 106.5078 109.0211 113.4041 109.5015 127.7184 128.3472 107.0514 124.601 127.9647 109.5027 112.6428 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 A33 A34 5 13 11 13 5 13 11 13 7 14 15 16 7 14 15 16 11 17 19 21 11 17 19 21 9 1 2 1 9 1 2 1 -1 -1 -1 -1 -2 -2 -2 -2 181.1228 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.2193 182.1243 169.8073 181.6595 181.9742 178.0815 177.5283 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 4 5 2 2 3 3 4 4 1 1 1 23 23 3 3 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 22 56.2318 -67.7272 174.1302 -82.1532 142.6564 157.9075 22.7172 38.7672 -96.4232 3.7586 -24.8589 118.1007 110.967 -106.0734 54.4415 -61.6106 -63.7513 115.7425 83.2075 -97.2986 -29.5236 112.2211 81.7667 -136.4886 -107.7898 33.0312 141.1135 -78.0656 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00045 0.00078 0.00102 0.00122 0.00129 0.00146 0.00222 0.00366 0.00399 0.00504 0.01022 0.01075 0.01135 0.01492 0.01699 0.02025 0.02124 0.02284 0.02794 0.02801 0.02992 0.03195 0.03304 0.03336 0.03691 0.04020 0.04662 0.04786 0.05008 0.05182 0.06706 0.07278 0.07995 0.09027 0.09119 0.09496 0.09813 0.10376 0.10389 0.11010 0.12936 0.14811 0.19096 0.25155 0.28089 0.29836 0.30039 0.33028 0.35870 0.39565 0.40473 0.44868 0.45341 0.50583 0.50996 0.52634 0.53482 0.53794 0.53827 0.53858 0.53973 0.83660 Angle between quadratic step and forces= 77.72 degrees. 1 2 0.00084449 0.00000056 0.00000021 0.00000001 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.61861 2.66339 2.64272 2.86689 3.39482 2.03666 1.82523 1.85499 2.57162 1.81998 1.83356 1.81994 1.81977 1.87088 1.95430 1.95718 2.80621 3.14626 2.79496 1.81977 1.82063 1.83196 1.94673 1.93624 1.89264 1.93002 1.85186 1.90363 2.06873 2.06582 1.99178 1.95589 2.57582 2.08195 2.12494 1.90435 1.85143 1.85891 1.90278 1.97928 1.91116 2.22911 2.24008 1.86840 2.17470 2.23341 1.91118 1.96599 3.16119 2.95343 3.17867 2.96370 3.17056 3.17605 3.10811 3.09845 0.98143 -1.18206 3.03914 -1.43384 2.48982 2.75601 0.39649 0.67661 -1.68290 0.06560 -0.43387 2.06125 1.93674 -1.85133 0.95018 -1.07531 -1.11267 2.02009 1.45225 -1.69818 -0.51528 1.95863 1.42710 -2.38218 -1.88129 0.57650 2.46289 -1.36250 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00004 0.00008 -0.00007 -0.00009 0.00016 0.00000 -0.00000 -0.00034 -0.00000 0.00002 -0.00000 0.00000 0.00002 0.00010 -0.00008 -0.00029 -0.00013 0.00029 0.00001 -0.00000 -0.00000 -0.00003 -0.00001 0.00009 -0.00004 0.00005 -0.00006 0.00019 -0.00005 -0.00011 0.00007 -0.00005 -0.00009 -0.00014 0.00002 -0.00007 -0.00007 -0.00007 0.00011 -0.00006 -0.00019 -0.00013 -0.00000 0.00013 0.00018 -0.00004 -0.00017 0.00007 0.00013 0.00004 -0.00013 -0.00012 0.00001 0.00002 -0.00000 -0.00075 -0.00069 -0.00063 -0.00092 -0.00084 -0.00096 -0.00088 -0.00091 -0.00083 0.00114 -0.00021 -0.00059 -0.00031 -0.00069 -0.00109 -0.00094 -0.00003 0.00010 -0.00037 -0.00023 0.00033 0.00013 0.00023 0.00003 0.00032 0.00018 0.00049 0.00035 -0.00005 0.00004 0.00008 -0.00007 -0.00009 0.00016 0.00000 -0.00000 -0.00034 -0.00000 0.00002 -0.00000 0.00000 0.00002 0.00010 -0.00008 -0.00029 -0.00013 0.00029 0.00001 -0.00000 -0.00000 -0.00003 -0.00001 0.00009 -0.00004 0.00005 -0.00006 0.00019 -0.00005 -0.00011 0.00007 -0.00005 -0.00009 -0.00014 0.00002 -0.00007 -0.00007 -0.00007 0.00011 -0.00006 -0.00019 -0.00013 -0.00000 0.00013 0.00018 -0.00004 -0.00017 0.00007 0.00013 0.00004 -0.00013 -0.00012 0.00001 0.00002 -0.00000 -0.00075 -0.00069 -0.00063 -0.00092 -0.00084 -0.00096 -0.00088 -0.00091 -0.00083 0.00114 -0.00021 -0.00059 -0.00031 -0.00069 -0.00109 -0.00094 -0.00003 0.00010 -0.00037 -0.00023 0.00033 0.00013 0.00023 0.00003 0.00032 0.00018 0.00049 0.00035 2.61856 2.66342 2.64280 2.86682 3.39473 2.03682 1.82523 1.85499 2.57128 1.81998 1.83358 1.81993 1.81978 1.87089 1.95440 1.95710 2.80592 3.14613 2.79525 1.81977 1.82063 1.83196 1.94670 1.93623 1.89273 1.92997 1.85191 1.90358 2.06892 2.06577 1.99167 1.95596 2.57577 2.08187 2.12480 1.90437 1.85135 1.85884 1.90270 1.97939 1.91110 2.22892 2.23995 1.86839 2.17483 2.23358 1.91114 1.96582 3.16125 2.95357 3.17871 2.96356 3.17043 3.17605 3.10812 3.09845 0.98068 -1.18275 3.03851 -1.43477 2.48898 2.75504 0.39561 0.67570 -1.68373 0.06674 -0.43408 2.06066 1.93643 -1.85202 0.94910 -1.07624 -1.11271 2.02019 1.45188 -1.69841 -0.51495 1.95876 1.42733 -2.38214 -1.88097 0.57668 2.46338 -1.36215 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.002972 0.000845 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.120479e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 659.4999888342 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) -0.0199419563 0.000000 1.385709 0.000000 1.409403 2.310989 0.000000 1.398466 2.293672 2.308226 0.000000 1.517094 2.356208 2.339690 2.375637 0.000000 2.762652 3.098062 1.796461 3.201720 4.052032 0.000000 2.239776 2.893987 3.311992 2.621425 1.077753 4.949845 0.000000 5.897918 5.648325 7.107451 6.249992 4.934724 8.564067 4.128873 0.000000 2.982434 3.511188 3.257553 1.943760 4.251593 3.060860 4.562137 7.999183 0.000000 4.527977 3.523713 4.471075 5.157066 5.726241 3.627489 6.406622 8.566572 5.097896 0.000000 3.444143 3.931308 4.613018 3.445218 2.438269 6.178830 1.360843 3.348512 5.273523 7.429524 0.000000 3.717412 4.206387 4.949878 3.350182 3.033505 6.369065 2.015282 3.753174 4.983496 7.629638 0.962983 0.000000 3.374667 3.458153 2.677342 3.589946 4.792562 0.981619 5.608325 9.058167 2.970423 3.229102 6.761593 6.856053 0.000000 3.351222 3.570153 2.925016 3.148902 4.821038 1.611027 5.496503 8.990122 2.071536 3.796099 6.525390 6.479961 1.034172 0.000000 4.148533 4.394095 5.341180 4.293451 3.077416 6.909925 2.061542 2.385209 6.120626 7.800208 0.990025 1.591150 7.480973 7.301367 0.000000 3.391041 3.052342 2.966787 3.768939 4.817886 1.616785 5.598637 8.689559 3.360362 2.206254 6.724956 6.846630 1.035694 1.685331 7.342500 0.000000 3.588385 3.957050 3.593771 2.788448 4.974559 2.871328 5.398179 8.817856 0.970281 4.816209 6.186580 5.929905 2.508010 1.484980 7.013867 2.972119 0.000000 4.438276 4.895992 4.392901 3.501810 5.748826 3.629513 6.114607 9.556391 1.578800 5.653969 6.816092 6.474020 3.231659 2.209569 7.678335 3.794308 0.962979 0.000000 5.558090 5.536535 6.735908 5.845149 4.461524 8.288118 3.571049 0.963092 7.651491 8.698122 2.654294 3.112106 8.842161 8.736851 1.664930 8.579902 8.515125 9.215006 0.000000 6.348306 6.417765 7.462632 6.631477 5.142028 9.078613 4.253204 1.549166 8.459510 9.608692 3.287207 3.738294 9.676567 9.576275 2.349882 9.453200 9.343469 10.018051 0.963435 0.000000 3.687867 2.783153 3.685791 4.222719 4.984369 2.882571 5.653313 8.101201 4.150625 0.963069 6.680544 6.834676 2.504532 2.962942 7.128660 1.479031 3.922097 4.796593 8.151089 9.063713 0.000000 3.093563 1.972234 3.367999 3.761172 4.259657 3.073624 4.864723 7.140753 4.103559 1.578191 5.855347 6.056161 2.958915 3.325730 6.241332 2.057020 4.103701 5.038586 7.207144 8.120711 0.969433 0.000000 2.105255 3.141789 2.389793 2.897510 0.965870 4.184747 1.696032 5.520066 4.651360 6.299253 2.927216 3.563182 5.037521 5.118384 3.588281 5.212993 5.340271 6.050360 4.950162 5.502781 5.566881 4.927130 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:.0403,.1054,.4916;.1603,-1.0913,-.1967;.9791,.1963,1.5389;.1643,1.1954,-.3757;-1.3271,.1468,1.1475;2.7229,.0169,1.1461;-2.1719,.4503,.5511;-5.404,-1.563,-1.045;1.8289,1.8523,-1.1345;3.0193,-3.0863,-.7088;-3.2573,.8515,-.1651;-3.1318,1.422,-.9307;3.4086,-.0988,.4533;3.2654,.6705,-.2228;-4.0229,.2468,-.3335;3.2058,-1.0008,-.0137;2.7863,1.7013,-1.1784;3.2289,2.5167,-1.4362;-5.3519,-.7284,-.5672;-6.2339,-.542,-.2272;2.6658,-2.1905,-.7068;1.6971,-2.2249,-.6894;-1.3334,.5579,2.0214; 1.4484953 0.3667294 0.3414257 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.64D-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 -783.902199508771 -783.902199509 1 7.815336652622e+02 -3.165694713319e+03 9.407788016703e+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= 2.74D+01 1.29D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.76D+00 2.15D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.94D-02 1.56D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 6.01D-05 8.41D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 9.01D-08 2.92D-05. 44 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 7.66D-11 9.80D-07. 4 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 5.50D-14 2.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 393 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 69.795 0.509 62.260 1.115 -0.439 56.192 74.898 0.505 73.893 1.400 -0.103 69.114 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2684S Wed Jun 28 09:48:58 2023 -24.79807 -24.78877 -24.78692 -19.34056 -19.32498 -19.29364 -19.29316 -19.28873 -19.27963 -7.01554 -1.35200 -1.30956 -1.30351 -1.24673 -1.22176 -1.18323 -1.17937 -1.17879 -1.16389 -0.75185 -0.74776 -0.74295 -0.73460 -0.70847 -0.70682 -0.70581 -0.68962 -0.67920 -0.65188 -0.64929 -0.60326 -0.59098 -0.57064 -0.56126 -0.55896 -0.55384 -0.54380 -0.53753 -0.53629 -0.52708 -0.51580 -0.50710 -0.49102 -0.48798 -0.48511 -0.47128 -0.13571 -0.12008 -0.10245 -0.10042 -0.08109 -0.05978 -0.04986 -0.03786 -0.02046 -0.01801 -0.00519 -0.00186 0.00635 0.01376 0.01433 0.01714 0.02543 0.03485 0.04135 0.04885 0.05187 0.05861 0.06129 0.06788 0.07638 0.07709 0.08339 0.09209 0.09802 0.10439 0.11575 0.11729 0.12084 0.12830 0.13660 0.14700 0.14880 0.15752 0.16388 0.16894 0.17379 0.18025 0.19119 0.19630 0.20386 0.21030 0.23234 0.23675 0.24869 0.25462 0.28209 0.29363 0.34005 0.34433 0.35193 0.35527 0.36084 0.36951 0.37288 0.38249 0.38916 0.39719 0.40014 0.41465 0.43513 0.44242 0.45028 0.46118 0.46350 0.47910 0.50217 0.51285 0.52048 0.62324 0.76227 0.76886 0.79064 0.79252 0.81424 0.81961 0.82137 0.83382 0.84889 0.86124 0.86604 0.87053 0.89026 0.89448 0.90401 0.91149 0.92611 0.93124 0.95398 1.00779 1.05458 1.08829 1.11385 1.11715 1.12755 1.13613 1.14756 1.15892 1.18438 1.19006 1.19337 1.21937 1.23299 1.25345 1.26273 1.26620 1.27182 1.28567 1.29161 1.29564 1.31302 1.31772 1.32146 1.34327 1.36082 1.36660 1.38030 1.39347 1.40214 1.42253 1.43392 1.47514 1.48770 1.50087 1.54586 1.56521 1.58207 1.59067 1.66386 1.71328 1.72370 1.75314 1.76353 1.83318 1.84137 1.86439 1.86709 1.87406 1.88157 1.92287 1.93985 1.96411 1.99631 2.03928 2.06019 2.09273 2.10835 2.11401 2.13318 2.17896 2.20653 2.21381 2.23704 2.26616 2.32946 2.33350 2.34912 2.42669 2.46406 2.50999 2.52491 2.54455 2.58855 2.59692 2.67683 2.70387 2.92166 2.98054 2.98135 2.98570 2.98878 2.99338 3.01805 3.04207 3.07174 3.08624 3.09024 3.12896 3.13734 3.16497 3.18688 3.19411 3.30833 3.44862 3.54309 3.55644 3.56882 3.57347 3.60747 3.63119 3.64929 3.66117 3.66723 3.67143 3.67795 3.69414 3.69840 3.71817 3.73055 3.75171 3.75629 3.75791 3.76972 3.82740 3.83862 3.95114 4.10176 4.11960 4.23722 4.50691 4.51635 4.78752 4.79069 4.80074 4.82152 4.88360 4.94180 5.13902 5.14042 5.20797 5.21676 5.33464 5.47854 5.47865 5.49838 5.51894 5.53963 5.64647 5.73820 6.15545 6.15989 6.23909 6.25382 6.32409 6.35944 6.41956 6.47124 6.48013 14.39400 49.69746 49.70815 49.73967 49.74185 49.74685 49.77926 66.68199 66.69770 66.69941 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 1.011019 -0.374263 -0.443011 -0.410362 -0.742741 0.340864 0.612082 0.316527 0.335936 0.341204 -0.726739 0.311202 -0.464350 0.458478 0.505261 0.465587 -0.625564 0.340414 -0.627561 0.314056 -0.619377 0.339797 0.341541 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 1.011019 -0.374263 -0.443011 -0.410362 0.210883 0.089725 0.800578 0.050786 0.003021 0.061624 1.00000 -1.21121292e+00 -1.54966641e-01 -4.32197258e-01 6.97947405e+01 5.08988066e-01 6.22597064e+01 1.11467991e+00 -4.38739953e-01 5.61918489e+01 -3.2852 -1.5658 -0.0010 -0.0006 0.0006 1.6043 10.5584 17.9612 37.4478 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.073,.0583,-.4778;-.487,-.8562,.4775;-1.0501,.2408,-1.4771;.2607,1.2813,.1126;1.1487,-.5023,-1.1812;-2.7007,.7471,-.9809;2.1103,-.3849,-.7089;4.6943,-2.9923,1.1809;-1.0053,2.6047,.7637;-3.7521,-1.6147,1.5638;3.3433,-.2342,-.1532;3.4977,.4914,.4609;-3.3008,1.0168,-.2524;-2.8408,1.8154,.2168;3.8899,-1.0128,.121;-3.3432,.2178,.4051;-1.9486,2.7987,.8819;-2.074,3.7504,.9583;4.8556,-2.3082,.5224;5.7043,-2.5059,.1117;-3.1338,-.9123,1.336;-2.236,-1.2748,1.287;1.1829,-.3091,-2.127; 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=checkguess=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:-.073,.0583,-.4778;-.487,-.8562,.4775;-1.0501,.2408,-1.4771;.2607,1.2813,.1126;1.1487,-.5023,-1.1812;-2.7007,.7471,-.9809;2.1103,-.3849,-.7089;4.6943,-2.9923,1.1809;-1.0053,2.6047,.7637;-3.7521,-1.6147,1.5638;3.3433,-.2342,-.1532;3.4977,.4914,.4609;-3.3008,1.0168,-.2524;-2.8408,1.8154,.2168;3.8899,-1.0128,.121;-3.3432,.2178,.4051;-1.9486,2.7987,.8819;-2.074,3.7504,.9583;4.8556,-2.3082,.5224;5.7043,-2.5059,.1117;-3.1338,-.9123,1.336;-2.236,-1.2748,1.287;1.1829,-.3091,-2.127; 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/ CONF44 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 46 659.4999888342 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) -0.0199419563 0.000000 1.385709 0.000000 1.409403 2.310989 0.000000 1.398466 2.293672 2.308226 0.000000 1.517094 2.356208 2.339690 2.375637 0.000000 2.762652 3.098062 1.796461 3.201720 4.052032 0.000000 2.239776 2.893987 3.311992 2.621425 1.077753 4.949845 0.000000 5.897918 5.648325 7.107451 6.249992 4.934724 8.564067 4.128873 0.000000 2.982434 3.511188 3.257553 1.943760 4.251593 3.060860 4.562137 7.999183 0.000000 4.527977 3.523713 4.471075 5.157066 5.726241 3.627489 6.406622 8.566572 5.097896 0.000000 3.444143 3.931308 4.613018 3.445218 2.438269 6.178830 1.360843 3.348512 5.273523 7.429524 0.000000 3.717412 4.206387 4.949878 3.350182 3.033505 6.369065 2.015282 3.753174 4.983496 7.629638 0.962983 0.000000 3.374667 3.458153 2.677342 3.589946 4.792562 0.981619 5.608325 9.058167 2.970423 3.229102 6.761593 6.856053 0.000000 3.351222 3.570153 2.925016 3.148902 4.821038 1.611027 5.496503 8.990122 2.071536 3.796099 6.525390 6.479961 1.034172 0.000000 4.148533 4.394095 5.341180 4.293451 3.077416 6.909925 2.061542 2.385209 6.120626 7.800208 0.990025 1.591150 7.480973 7.301367 0.000000 3.391041 3.052342 2.966787 3.768939 4.817886 1.616785 5.598637 8.689559 3.360362 2.206254 6.724956 6.846630 1.035694 1.685331 7.342500 0.000000 3.588385 3.957050 3.593771 2.788448 4.974559 2.871328 5.398179 8.817856 0.970281 4.816209 6.186580 5.929905 2.508010 1.484980 7.013867 2.972119 0.000000 4.438276 4.895992 4.392901 3.501810 5.748826 3.629513 6.114607 9.556391 1.578800 5.653969 6.816092 6.474020 3.231659 2.209569 7.678335 3.794308 0.962979 0.000000 5.558090 5.536535 6.735908 5.845149 4.461524 8.288118 3.571049 0.963092 7.651491 8.698122 2.654294 3.112106 8.842161 8.736851 1.664930 8.579902 8.515125 9.215006 0.000000 6.348306 6.417765 7.462632 6.631477 5.142028 9.078613 4.253204 1.549166 8.459510 9.608692 3.287207 3.738294 9.676567 9.576275 2.349882 9.453200 9.343469 10.018051 0.963435 0.000000 3.687867 2.783153 3.685791 4.222719 4.984369 2.882571 5.653313 8.101201 4.150625 0.963069 6.680544 6.834676 2.504532 2.962942 7.128660 1.479031 3.922097 4.796593 8.151089 9.063713 0.000000 3.093563 1.972234 3.367999 3.761172 4.259657 3.073624 4.864723 7.140753 4.103559 1.578191 5.855347 6.056161 2.958915 3.325730 6.241332 2.057020 4.103701 5.038586 7.207144 8.120711 0.969433 0.000000 2.105255 3.141789 2.389793 2.897510 0.965870 4.184747 1.696032 5.520066 4.651360 6.299253 2.927216 3.563182 5.037521 5.118384 3.588281 5.212993 5.340271 6.050360 4.950162 5.502781 5.566881 4.927130 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:.0403,.1054,.4916;.1603,-1.0913,-.1967;.9791,.1963,1.5389;.1643,1.1954,-.3757;-1.3271,.1468,1.1475;2.7229,.0169,1.1461;-2.1719,.4503,.5511;-5.404,-1.563,-1.045;1.8289,1.8523,-1.1345;3.0193,-3.0863,-.7088;-3.2573,.8515,-.1651;-3.1318,1.422,-.9307;3.4086,-.0988,.4533;3.2654,.6705,-.2228;-4.0229,.2468,-.3335;3.2058,-1.0008,-.0137;2.7863,1.7013,-1.1784;3.2289,2.5167,-1.4362;-5.3519,-.7284,-.5672;-6.2339,-.542,-.2272;2.6658,-2.1905,-.7068;1.6971,-2.2249,-.6894;-1.3334,.5579,2.0214; 1.4484953 0.3667294 0.3414257 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.64D-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 -783.902199508772 -783.902199509 1 7.815336720525e+02 -3.165694716303e+03 9.407787978639e+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. PT35.100S Wed Jun 28 09:49:03 2023 -24.79807 -24.78877 -24.78692 -19.34056 -19.32498 -19.29364 -19.29316 -19.28873 -19.27963 -7.01554 -1.35200 -1.30956 -1.30351 -1.24673 -1.22176 -1.18323 -1.17937 -1.17879 -1.16389 -0.75185 -0.74776 -0.74295 -0.73460 -0.70847 -0.70682 -0.70581 -0.68962 -0.67920 -0.65188 -0.64929 -0.60326 -0.59098 -0.57064 -0.56126 -0.55896 -0.55384 -0.54380 -0.53753 -0.53629 -0.52708 -0.51580 -0.50710 -0.49102 -0.48798 -0.48511 -0.47128 -0.13571 -0.12008 -0.10245 -0.10042 -0.08109 -0.05978 -0.04986 -0.03786 -0.02046 -0.01801 -0.00519 -0.00186 0.00635 0.01376 0.01433 0.01714 0.02543 0.03485 0.04135 0.04885 0.05187 0.05861 0.06129 0.06788 0.07638 0.07709 0.08339 0.09209 0.09802 0.10439 0.11575 0.11729 0.12084 0.12830 0.13660 0.14700 0.14880 0.15752 0.16388 0.16894 0.17379 0.18025 0.19119 0.19630 0.20386 0.21030 0.23234 0.23675 0.24869 0.25462 0.28209 0.29363 0.34005 0.34433 0.35193 0.35527 0.36084 0.36951 0.37288 0.38249 0.38916 0.39719 0.40014 0.41465 0.43513 0.44242 0.45028 0.46118 0.46350 0.47910 0.50217 0.51285 0.52048 0.62324 0.76227 0.76886 0.79064 0.79252 0.81424 0.81961 0.82137 0.83382 0.84889 0.86124 0.86604 0.87053 0.89026 0.89448 0.90401 0.91149 0.92611 0.93124 0.95398 1.00779 1.05458 1.08829 1.11385 1.11715 1.12755 1.13613 1.14756 1.15892 1.18438 1.19006 1.19337 1.21937 1.23299 1.25345 1.26273 1.26620 1.27182 1.28567 1.29161 1.29564 1.31302 1.31772 1.32146 1.34327 1.36082 1.36660 1.38030 1.39347 1.40214 1.42253 1.43392 1.47514 1.48770 1.50087 1.54586 1.56521 1.58207 1.59067 1.66386 1.71328 1.72370 1.75314 1.76353 1.83318 1.84137 1.86439 1.86709 1.87406 1.88157 1.92287 1.93985 1.96411 1.99631 2.03928 2.06019 2.09273 2.10835 2.11401 2.13318 2.17896 2.20653 2.21381 2.23704 2.26616 2.32946 2.33350 2.34912 2.42669 2.46406 2.50999 2.52491 2.54455 2.58855 2.59692 2.67683 2.70387 2.92166 2.98054 2.98135 2.98570 2.98878 2.99338 3.01805 3.04207 3.07174 3.08624 3.09024 3.12896 3.13734 3.16497 3.18688 3.19411 3.30833 3.44862 3.54309 3.55644 3.56882 3.57347 3.60747 3.63119 3.64929 3.66117 3.66723 3.67143 3.67795 3.69414 3.69840 3.71817 3.73055 3.75171 3.75629 3.75791 3.76972 3.82740 3.83862 3.95114 4.10176 4.11960 4.23722 4.50691 4.51635 4.78752 4.79069 4.80074 4.82152 4.88360 4.94180 5.13902 5.14042 5.20797 5.21676 5.33464 5.47854 5.47864 5.49838 5.51894 5.53963 5.64647 5.73820 6.15545 6.15989 6.23909 6.25382 6.32409 6.35944 6.41956 6.47124 6.48013 14.39400 49.69746 49.70815 49.73967 49.74185 49.74685 49.77926 66.68199 66.69770 66.69941 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 1.011019 -0.374263 -0.443011 -0.410362 -0.742741 0.340864 0.612082 0.316527 0.335936 0.341204 -0.726738 0.311202 -0.464350 0.458478 0.505261 0.465587 -0.625564 0.340414 -0.627562 0.314056 -0.619377 0.339797 0.341541 1.00000 -3.0786 -0.3939 -1.0985 3.2924 19.3506 -33.9503 -52.1700 4.2902 0.9029 -0.2780 41.6071 -11.6937 -29.9134 4.2902 0.9029 -0.2780 -256.3577 -23.1962 10.5355 44.2506 -47.3598 -45.9932 -12.1521 10.7654 -30.9277 -17.8150 -492.7293 -274.7781 -265.7781 327.1317 110.8709 -22.9190 -5.7844 -4.0349 -0.6005 -231.7405 -454.5086 -98.7561 20.9447 -30.6422 20.5371 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF44 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9021995 RMSD=1.551e-09 Dipole=1.1402975,-0.4614223,0.4057798 Quadrupole=24.4026173,-2.7956704,-21.606947,-15.1889964,-1.6820493,-2.3669595 PG=C01 [X(B1F3H13O6)] 0 -0.073039475 0.0583079285 -0.4778459589 0 -0.486954802 -0.8561624733 0.4774589184 0 -1.050084812 0.2407686059 -1.4770992505 0 0.2606933018 1.2813139605 0.112565193 0 1.1486583847 -0.5022922995 -1.1812338581 0 -2.7007337082 0.7471066791 -0.9808613717 0 2.1102617658 -0.3848561195 -0.7089220174 0 4.6943116673 -2.9923475335 1.1808570391 0 -1.0053029527 2.6047338448 0.7637294739 0 -3.7520854078 -1.6147033045 1.5637776877 0 3.3432687483 -0.2341551396 -0.1531560829 0 3.497716875 0.4913565523 0.460940998 0 -3.3008487941 1.0168442836 -0.2523844855 0 -2.8408291318 1.8154187548 0.2168406408 0 3.8898545391 -1.0127732947 0.1209728147 0 -3.3432171325 0.2177679404 0.4051439017 0 -1.9486255522 2.7987282918 0.8818532466 0 -2.0739866279 3.7504434736 0.9583440735 0 4.8555851057 -2.3082173531 0.5224473605 0 5.7043477275 -2.5059156061 0.1116863773 0 -3.1337748776 -0.9123362401 1.3360199832 0 -2.2359937771 -1.2748038765 1.2869702259 0 1.1829373648 -0.3091304512 -2.1269702997 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=checkguess=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:-.073,.0583,-.4778;-.487,-.8562,.4775;-1.0501,.2408,-1.4771;.2607,1.2813,.1126;1.1487,-.5023,-1.1812;-2.7007,.7471,-.9809;2.1103,-.3849,-.7089;4.6943,-2.9923,1.1809;-1.0053,2.6047,.7637;-3.7521,-1.6147,1.5638;3.3433,-.2342,-.1532;3.4977,.4914,.4609;-3.3008,1.0168,-.2524;-2.8408,1.8154,.2168;3.8899,-1.0128,.121;-3.3432,.2178,.4051;-1.9486,2.7987,.8819;-2.074,3.7504,.9583;4.8556,-2.3082,.5224;5.7043,-2.5059,.1117;-3.1338,-.9123,1.336;-2.236,-1.2748,1.287;1.1829,-.3091,-2.127; 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/ CONF44 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 46 659.4999888342 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) -0.0199419563 0.000000 1.385709 0.000000 1.409403 2.310989 0.000000 1.398466 2.293672 2.308226 0.000000 1.517094 2.356208 2.339690 2.375637 0.000000 2.762652 3.098062 1.796461 3.201720 4.052032 0.000000 2.239776 2.893987 3.311992 2.621425 1.077753 4.949845 0.000000 5.897918 5.648325 7.107451 6.249992 4.934724 8.564067 4.128873 0.000000 2.982434 3.511188 3.257553 1.943760 4.251593 3.060860 4.562137 7.999183 0.000000 4.527977 3.523713 4.471075 5.157066 5.726241 3.627489 6.406622 8.566572 5.097896 0.000000 3.444143 3.931308 4.613018 3.445218 2.438269 6.178830 1.360843 3.348512 5.273523 7.429524 0.000000 3.717412 4.206387 4.949878 3.350182 3.033505 6.369065 2.015282 3.753174 4.983496 7.629638 0.962983 0.000000 3.374667 3.458153 2.677342 3.589946 4.792562 0.981619 5.608325 9.058167 2.970423 3.229102 6.761593 6.856053 0.000000 3.351222 3.570153 2.925016 3.148902 4.821038 1.611027 5.496503 8.990122 2.071536 3.796099 6.525390 6.479961 1.034172 0.000000 4.148533 4.394095 5.341180 4.293451 3.077416 6.909925 2.061542 2.385209 6.120626 7.800208 0.990025 1.591150 7.480973 7.301367 0.000000 3.391041 3.052342 2.966787 3.768939 4.817886 1.616785 5.598637 8.689559 3.360362 2.206254 6.724956 6.846630 1.035694 1.685331 7.342500 0.000000 3.588385 3.957050 3.593771 2.788448 4.974559 2.871328 5.398179 8.817856 0.970281 4.816209 6.186580 5.929905 2.508010 1.484980 7.013867 2.972119 0.000000 4.438276 4.895992 4.392901 3.501810 5.748826 3.629513 6.114607 9.556391 1.578800 5.653969 6.816092 6.474020 3.231659 2.209569 7.678335 3.794308 0.962979 0.000000 5.558090 5.536535 6.735908 5.845149 4.461524 8.288118 3.571049 0.963092 7.651491 8.698122 2.654294 3.112106 8.842161 8.736851 1.664930 8.579902 8.515125 9.215006 0.000000 6.348306 6.417765 7.462632 6.631477 5.142028 9.078613 4.253204 1.549166 8.459510 9.608692 3.287207 3.738294 9.676567 9.576275 2.349882 9.453200 9.343469 10.018051 0.963435 0.000000 3.687867 2.783153 3.685791 4.222719 4.984369 2.882571 5.653313 8.101201 4.150625 0.963069 6.680544 6.834676 2.504532 2.962942 7.128660 1.479031 3.922097 4.796593 8.151089 9.063713 0.000000 3.093563 1.972234 3.367999 3.761172 4.259657 3.073624 4.864723 7.140753 4.103559 1.578191 5.855347 6.056161 2.958915 3.325730 6.241332 2.057020 4.103701 5.038586 7.207144 8.120711 0.969433 0.000000 2.105255 3.141789 2.389793 2.897510 0.965870 4.184747 1.696032 5.520066 4.651360 6.299253 2.927216 3.563182 5.037521 5.118384 3.588281 5.212993 5.340271 6.050360 4.950162 5.502781 5.566881 4.927130 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:.0403,.1054,.4916;.1603,-1.0913,-.1967;.9791,.1963,1.5389;.1643,1.1954,-.3757;-1.3271,.1468,1.1475;2.7229,.0169,1.1461;-2.1719,.4503,.5511;-5.404,-1.563,-1.045;1.8289,1.8523,-1.1345;3.0193,-3.0863,-.7088;-3.2573,.8515,-.1651;-3.1318,1.422,-.9307;3.4086,-.0988,.4533;3.2654,.6705,-.2228;-4.0229,.2468,-.3335;3.2058,-1.0008,-.0137;2.7863,1.7013,-1.1784;3.2289,2.5167,-1.4362;-5.3519,-.7284,-.5672;-6.2339,-.542,-.2272;2.6658,-2.1905,-.7068;1.6971,-2.2249,-.6894;-1.3334,.5579,2.0214; 1.4484953 0.3667294 0.3414257 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.64D-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 -783.902199508772 -783.902199509 1 7.815336720525e+02 -3.165694716303e+03 9.407787978639e+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. PT888.600S Wed Jun 28 09:51:10 2023 -24.79807 -24.78877 -24.78692 -19.34056 -19.32498 -19.29364 -19.29316 -19.28873 -19.27963 -7.01554 -1.35200 -1.30956 -1.30351 -1.24673 -1.22176 -1.18323 -1.17937 -1.17879 -1.16389 -0.75185 -0.74776 -0.74295 -0.73460 -0.70847 -0.70682 -0.70581 -0.68962 -0.67920 -0.65188 -0.64929 -0.60326 -0.59098 -0.57064 -0.56126 -0.55896 -0.55384 -0.54380 -0.53753 -0.53629 -0.52708 -0.51580 -0.50710 -0.49102 -0.48798 -0.48511 -0.47128 -0.13571 -0.12008 -0.10245 -0.10042 -0.08109 -0.05978 -0.04986 -0.03786 -0.02046 -0.01801 -0.00519 -0.00186 0.00635 0.01376 0.01433 0.01714 0.02543 0.03485 0.04135 0.04885 0.05187 0.05861 0.06129 0.06788 0.07638 0.07709 0.08339 0.09209 0.09802 0.10439 0.11575 0.11729 0.12084 0.12830 0.13660 0.14700 0.14880 0.15752 0.16388 0.16894 0.17379 0.18025 0.19119 0.19630 0.20386 0.21030 0.23234 0.23675 0.24869 0.25462 0.28209 0.29363 0.34005 0.34433 0.35193 0.35527 0.36084 0.36951 0.37288 0.38249 0.38916 0.39719 0.40014 0.41465 0.43513 0.44242 0.45028 0.46118 0.46350 0.47910 0.50217 0.51285 0.52048 0.62324 0.76227 0.76886 0.79064 0.79252 0.81424 0.81961 0.82137 0.83382 0.84889 0.86124 0.86604 0.87053 0.89026 0.89448 0.90401 0.91149 0.92611 0.93124 0.95398 1.00779 1.05458 1.08829 1.11385 1.11715 1.12755 1.13613 1.14756 1.15892 1.18438 1.19006 1.19337 1.21937 1.23299 1.25345 1.26273 1.26620 1.27182 1.28567 1.29161 1.29564 1.31302 1.31772 1.32146 1.34327 1.36082 1.36660 1.38030 1.39347 1.40214 1.42253 1.43392 1.47514 1.48770 1.50087 1.54586 1.56521 1.58207 1.59067 1.66386 1.71328 1.72370 1.75314 1.76353 1.83318 1.84137 1.86439 1.86709 1.87406 1.88157 1.92287 1.93985 1.96411 1.99631 2.03928 2.06019 2.09273 2.10835 2.11401 2.13318 2.17896 2.20653 2.21381 2.23704 2.26616 2.32946 2.33350 2.34912 2.42669 2.46406 2.50999 2.52491 2.54455 2.58855 2.59692 2.67683 2.70387 2.92166 2.98054 2.98135 2.98570 2.98878 2.99338 3.01805 3.04207 3.07174 3.08624 3.09024 3.12896 3.13734 3.16497 3.18688 3.19411 3.30833 3.44862 3.54309 3.55644 3.56882 3.57347 3.60747 3.63119 3.64929 3.66117 3.66723 3.67143 3.67795 3.69414 3.69840 3.71817 3.73055 3.75171 3.75629 3.75791 3.76972 3.82740 3.83862 3.95114 4.10176 4.11960 4.23722 4.50691 4.51635 4.78752 4.79069 4.80074 4.82152 4.88360 4.94180 5.13902 5.14042 5.20797 5.21676 5.33464 5.47854 5.47864 5.49838 5.51894 5.53963 5.64647 5.73820 6.15545 6.15989 6.23909 6.25382 6.32409 6.35944 6.41956 6.47124 6.48013 14.39400 49.69746 49.70815 49.73967 49.74185 49.74685 49.77926 66.68199 66.69770 66.69941 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 1.011019 -0.374263 -0.443011 -0.410362 -0.742741 0.340864 0.612082 0.316527 0.335936 0.341204 -0.726738 0.311202 -0.464350 0.458478 0.505261 0.465587 -0.625564 0.340414 -0.627562 0.314056 -0.619377 0.339797 0.341541 1.00000 -3.0786 -0.3939 -1.0985 3.2924 19.3506 -33.9503 -52.1700 4.2902 0.9029 -0.2780 41.6071 -11.6937 -29.9134 4.2902 0.9029 -0.2780 -256.3577 -23.1962 10.5355 44.2506 -47.3598 -45.9932 -12.1521 10.7654 -30.9277 -17.8150 -492.7293 -274.7781 -265.7781 327.1317 110.8709 -22.9190 -5.7844 -4.0349 -0.6005 -231.7405 -454.5086 -98.7561 20.9447 -30.6422 20.5371 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF44 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9021995 RMSD=1.551e-09 Dipole=1.1402975,-0.4614223,0.4057798 Quadrupole=24.4026173,-2.7956704,-21.606947,-15.1889964,-1.6820493,-2.3669595 PG=C01 [X(B1F3H13O6)] 0 -0.073039475 0.0583079285 -0.4778459589 0 -0.486954802 -0.8561624733 0.4774589184 0 -1.050084812 0.2407686059 -1.4770992505 0 0.2606933018 1.2813139605 0.112565193 0 1.1486583847 -0.5022922995 -1.1812338581 0 -2.7007337082 0.7471066791 -0.9808613717 0 2.1102617658 -0.3848561195 -0.7089220174 0 4.6943116673 -2.9923475335 1.1808570391 0 -1.0053029527 2.6047338448 0.7637294739 0 -3.7520854078 -1.6147033045 1.5637776877 0 3.3432687483 -0.2341551396 -0.1531560829 0 3.497716875 0.4913565523 0.460940998 0 -3.3008487941 1.0168442836 -0.2523844855 0 -2.8408291318 1.8154187548 0.2168406408 0 3.8898545391 -1.0127732947 0.1209728147 0 -3.3432171325 0.2177679404 0.4051439017 0 -1.9486255522 2.7987282918 0.8818532466 0 -2.0739866279 3.7504434736 0.9583440735 0 4.8555851057 -2.3082173531 0.5224473605 0 5.7043477275 -2.5059156061 0.1116863773 0 -3.1337748776 -0.9123362401 1.3360199832 0 -2.2359937771 -1.2748038765 1.2869702259 0 1.1829373648 -0.3091304512 -2.1269702997 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:-.073,.0583,-.4778;-.487,-.8562,.4775;-1.0501,.2408,-1.4771;.2607,1.2813,.1126;1.1487,-.5023,-1.1812;-2.7007,.7471,-.9809;2.1103,-.3849,-.7089;4.6943,-2.9923,1.1809;-1.0053,2.6047,.7637;-3.7521,-1.6147,1.5638;3.3433,-.2342,-.1532;3.4977,.4914,.4609;-3.3008,1.0168,-.2524;-2.8408,1.8154,.2168;3.8899,-1.0128,.121;-3.3432,.2178,.4051;-1.9486,2.7987,.8819;-2.074,3.7504,.9583;4.8556,-2.3082,.5224;5.7043,-2.5059,.1117;-3.1338,-.9123,1.336;-2.236,-1.2748,1.287;1.1829,-.3091,-2.127; 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/ CONF44 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 46 659.4999888342 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) -0.0199419563 0.000000 1.385709 0.000000 1.409403 2.310989 0.000000 1.398466 2.293672 2.308226 0.000000 1.517094 2.356208 2.339690 2.375637 0.000000 2.762652 3.098062 1.796461 3.201720 4.052032 0.000000 2.239776 2.893987 3.311992 2.621425 1.077753 4.949845 0.000000 5.897918 5.648325 7.107451 6.249992 4.934724 8.564067 4.128873 0.000000 2.982434 3.511188 3.257553 1.943760 4.251593 3.060860 4.562137 7.999183 0.000000 4.527977 3.523713 4.471075 5.157066 5.726241 3.627489 6.406622 8.566572 5.097896 0.000000 3.444143 3.931308 4.613018 3.445218 2.438269 6.178830 1.360843 3.348512 5.273523 7.429524 0.000000 3.717412 4.206387 4.949878 3.350182 3.033505 6.369065 2.015282 3.753174 4.983496 7.629638 0.962983 0.000000 3.374667 3.458153 2.677342 3.589946 4.792562 0.981619 5.608325 9.058167 2.970423 3.229102 6.761593 6.856053 0.000000 3.351222 3.570153 2.925016 3.148902 4.821038 1.611027 5.496503 8.990122 2.071536 3.796099 6.525390 6.479961 1.034172 0.000000 4.148533 4.394095 5.341180 4.293451 3.077416 6.909925 2.061542 2.385209 6.120626 7.800208 0.990025 1.591150 7.480973 7.301367 0.000000 3.391041 3.052342 2.966787 3.768939 4.817886 1.616785 5.598637 8.689559 3.360362 2.206254 6.724956 6.846630 1.035694 1.685331 7.342500 0.000000 3.588385 3.957050 3.593771 2.788448 4.974559 2.871328 5.398179 8.817856 0.970281 4.816209 6.186580 5.929905 2.508010 1.484980 7.013867 2.972119 0.000000 4.438276 4.895992 4.392901 3.501810 5.748826 3.629513 6.114607 9.556391 1.578800 5.653969 6.816092 6.474020 3.231659 2.209569 7.678335 3.794308 0.962979 0.000000 5.558090 5.536535 6.735908 5.845149 4.461524 8.288118 3.571049 0.963092 7.651491 8.698122 2.654294 3.112106 8.842161 8.736851 1.664930 8.579902 8.515125 9.215006 0.000000 6.348306 6.417765 7.462632 6.631477 5.142028 9.078613 4.253204 1.549166 8.459510 9.608692 3.287207 3.738294 9.676567 9.576275 2.349882 9.453200 9.343469 10.018051 0.963435 0.000000 3.687867 2.783153 3.685791 4.222719 4.984369 2.882571 5.653313 8.101201 4.150625 0.963069 6.680544 6.834676 2.504532 2.962942 7.128660 1.479031 3.922097 4.796593 8.151089 9.063713 0.000000 3.093563 1.972234 3.367999 3.761172 4.259657 3.073624 4.864723 7.140753 4.103559 1.578191 5.855347 6.056161 2.958915 3.325730 6.241332 2.057020 4.103701 5.038586 7.207144 8.120711 0.969433 0.000000 2.105255 3.141789 2.389793 2.897510 0.965870 4.184747 1.696032 5.520066 4.651360 6.299253 2.927216 3.563182 5.037521 5.118384 3.588281 5.212993 5.340271 6.050360 4.950162 5.502781 5.566881 4.927130 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:.0403,.1054,.4916;.1603,-1.0913,-.1967;.9791,.1963,1.5389;.1643,1.1954,-.3757;-1.3271,.1468,1.1475;2.7229,.0169,1.1461;-2.1719,.4503,.5511;-5.404,-1.563,-1.045;1.8289,1.8523,-1.1345;3.0193,-3.0863,-.7088;-3.2573,.8515,-.1651;-3.1318,1.422,-.9307;3.4086,-.0988,.4533;3.2654,.6705,-.2228;-4.0229,.2468,-.3335;3.2058,-1.0008,-.0137;2.7863,1.7013,-1.1784;3.2289,2.5167,-1.4362;-5.3519,-.7284,-.5672;-6.2339,-.542,-.2272;2.6658,-2.1905,-.7068;1.6971,-2.2249,-.6894;-1.3334,.5579,2.0214; 1.4484953 0.3667294 0.3414257 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 507 RedAO= T EigKep= 6.06D-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= 549 549 549 549 549 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.907681013081 -783.925842577696 -0.018161564615 -783.944160651652 -0.018318073956 -783.944360800935 -0.000200149283 -783.944372522309 -0.000011721375 -783.944373461716 -0.000000939407 -783.944373507323 -0.000000045607 -783.944373515031 -0.000000007708 -783.944373515121 -0.000000000090 -783.944373515 9 7.814113892823e+02 -3.165831115135e+03 9.409953054593e+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. PT867.200S Wed Jun 28 09:52:59 2023 -24.79516 -24.78597 -24.78449 -19.33955 -19.32316 -19.29288 -19.29230 -19.28861 -19.27897 -7.00427 -1.34714 -1.30547 -1.29954 -1.24465 -1.21941 -1.18145 -1.17822 -1.17696 -1.16241 -0.74915 -0.74462 -0.74102 -0.73229 -0.70640 -0.70510 -0.70442 -0.68795 -0.67547 -0.64820 -0.64562 -0.60223 -0.58988 -0.56864 -0.55999 -0.55720 -0.55263 -0.54294 -0.53705 -0.53480 -0.52615 -0.51453 -0.50657 -0.49124 -0.48875 -0.48518 -0.47178 -0.13573 -0.12002 -0.10256 -0.10082 -0.08140 -0.06091 -0.05077 -0.03901 -0.02222 -0.01929 -0.00676 -0.00425 0.00383 0.01163 0.01306 0.01688 0.02409 0.03121 0.03761 0.04579 0.04698 0.05533 0.05854 0.06604 0.07334 0.07365 0.07926 0.08895 0.09085 0.10137 0.10386 0.11151 0.11908 0.12059 0.13309 0.13495 0.13809 0.15343 0.15811 0.16337 0.16658 0.17619 0.18255 0.18873 0.19043 0.20618 0.22089 0.22856 0.23331 0.23958 0.26315 0.26835 0.28131 0.30718 0.31733 0.32547 0.33474 0.34161 0.35094 0.35722 0.36144 0.36341 0.37077 0.37795 0.38501 0.39338 0.40507 0.40914 0.41470 0.42157 0.43954 0.44793 0.45056 0.46879 0.47891 0.48717 0.49779 0.51593 0.52476 0.53589 0.55093 0.55657 0.56739 0.56981 0.58453 0.59687 0.60127 0.61295 0.62322 0.64266 0.66437 0.67224 0.68425 0.69599 0.70588 0.71332 0.72315 0.73137 0.73639 0.74618 0.77108 0.78598 0.79760 0.81041 0.82534 0.82653 0.83746 0.86069 0.86354 0.86661 0.87770 0.89022 0.90117 0.90586 0.91590 0.93052 0.93470 0.94233 0.95417 0.95897 0.97243 0.97668 0.99073 0.99648 1.00449 1.01435 1.02249 1.03669 1.04177 1.05613 1.05834 1.06797 1.07132 1.07521 1.08904 1.09649 1.11084 1.11645 1.12593 1.13780 1.15908 1.16008 1.17626 1.17920 1.18262 1.19287 1.19965 1.21352 1.21977 1.22800 1.23696 1.24672 1.26340 1.27097 1.28585 1.28989 1.30687 1.32058 1.33794 1.35083 1.35460 1.36820 1.37827 1.39699 1.40480 1.40526 1.41543 1.42625 1.43947 1.44688 1.45187 1.48071 1.49536 1.50609 1.50783 1.53381 1.54651 1.55119 1.55984 1.59094 1.60246 1.62145 1.65378 1.66030 1.67837 1.69079 1.69496 1.76860 1.79078 1.80749 1.85927 1.86980 1.89825 1.92476 1.98572 2.03104 2.05509 2.08362 2.09770 2.11039 2.13793 2.14490 2.16206 2.19370 2.35330 2.42519 2.45549 2.46716 2.54367 2.55257 2.56946 2.58833 2.60803 2.63307 2.63650 2.65874 2.66800 2.67260 2.71479 2.75660 2.80511 2.82104 2.84115 2.88485 2.90696 2.92588 2.98343 3.01116 3.02058 3.03809 3.04525 3.10597 3.11894 3.12636 3.13610 3.13809 3.15576 3.18146 3.19632 3.19874 3.22019 3.22168 3.23509 3.24925 3.26312 3.27533 3.27627 3.28934 3.30465 3.31526 3.34561 3.35675 3.37494 3.39668 3.42374 3.47633 3.55535 3.62409 3.63143 3.64052 3.65175 3.66531 3.78815 3.80596 3.81294 3.82099 3.85383 3.87406 3.88999 3.91696 3.92962 3.94615 3.96688 3.98254 4.03911 4.06133 4.10999 4.13244 4.14530 4.15687 4.16493 4.20373 4.21247 4.39168 4.41313 4.44325 4.46031 4.49181 4.49544 4.51827 4.52811 4.53624 4.57769 4.58185 4.60149 4.61618 4.62424 4.63091 4.63750 4.64376 4.64538 4.68726 4.75064 4.76141 4.77508 4.79193 4.82955 4.83427 4.83842 4.84513 4.87678 4.89639 4.91091 4.91442 4.92994 4.94384 4.94925 4.98703 5.00230 5.01380 5.03728 5.04950 5.05949 5.08302 5.09036 5.09182 5.10516 5.11705 5.12314 5.12932 5.14205 5.16515 5.18954 5.20624 5.22813 5.23656 5.27941 5.29794 5.31093 5.31450 5.32552 5.33419 5.34540 5.36139 5.37543 5.40609 5.43678 5.44255 5.44893 5.45448 5.48321 5.49536 5.55854 5.61235 5.61601 5.63397 5.64655 5.66932 5.67564 5.72598 5.72719 5.78211 6.03172 6.25373 6.27529 6.32613 6.39292 6.42569 6.43769 6.50508 6.50702 6.51364 6.51733 6.52854 6.54495 6.54807 6.58892 6.60528 6.62013 6.64395 6.66454 6.73779 6.75274 6.77164 6.79392 6.80978 6.85756 6.86670 6.87484 6.87643 6.88544 6.90606 6.91085 6.94090 6.97452 7.02493 7.03390 7.09452 7.21272 7.21711 7.28713 7.31898 7.33478 7.55092 7.89388 7.90522 14.18497 14.19696 14.20257 14.20465 14.21738 14.22337 14.22423 14.24483 14.26488 14.27111 14.27474 14.28901 14.30104 14.30995 14.32393 14.34496 14.35454 14.46177 14.53147 14.54010 14.54376 14.54669 14.60511 14.67079 14.78619 14.80852 14.88628 14.90423 14.91498 14.94935 15.86750 19.20652 19.21324 19.21418 19.22037 19.24104 19.25443 19.26951 19.27302 19.35317 19.37597 19.40255 19.41965 19.47488 19.48562 19.50009 49.80808 49.82951 49.86699 49.87467 49.89911 49.96845 66.84363 66.92772 66.95223 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 1.195675 -0.396862 -0.393357 -0.472800 -0.852293 0.332292 0.655408 0.254293 0.336409 0.278112 -0.656726 0.241465 -0.565154 0.535183 0.476278 0.542651 -0.580895 0.276756 -0.498632 0.253395 -0.579431 0.340500 0.277733 1.00000 -2.9105 -0.3853 -1.0847 3.1299 19.6102 -34.2340 -51.7014 3.9223 0.5481 -0.2083 41.7186 -12.1256 -29.5930 3.9223 0.5481 -0.2083 -246.1771 -22.6975 10.5687 43.4001 -45.7010 -45.1462 -11.0931 10.5745 -30.4227 -17.3556 -511.2885 -279.8362 -263.9049 312.6327 103.3675 -23.7528 -5.2369 -4.6394 -0.3571 -235.2240 -451.3782 -98.9949 20.8464 -30.7890 20.0035 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF44 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9443735 RMSD=6.400e-09 Dipole=1.0785546,-0.4370922,0.4024536 Quadrupole=24.5483547,-3.1986723,-21.3496824,-15.1472718,-1.9522929,-2.1916355 PG=C01 [X(B1F3H13O6)] 0 -0.073039475 0.0583079285 -0.4778459589 0 -0.486954802 -0.8561624733 0.4774589184 0 -1.050084812 0.2407686059 -1.4770992505 0 0.2606933018 1.2813139605 0.112565193 0 1.1486583847 -0.5022922995 -1.1812338581 0 -2.7007337082 0.7471066791 -0.9808613717 0 2.1102617658 -0.3848561195 -0.7089220174 0 4.6943116673 -2.9923475335 1.1808570391 0 -1.0053029527 2.6047338448 0.7637294739 0 -3.7520854078 -1.6147033045 1.5637776877 0 3.3432687483 -0.2341551396 -0.1531560829 0 3.497716875 0.4913565523 0.460940998 0 -3.3008487941 1.0168442836 -0.2523844855 0 -2.8408291318 1.8154187548 0.2168406408 0 3.8898545391 -1.0127732947 0.1209728147 0 -3.3432171325 0.2177679404 0.4051439017 0 -1.9486255522 2.7987282918 0.8818532466 0 -2.0739866279 3.7504434736 0.9583440735 0 4.8555851057 -2.3082173531 0.5224473605 0 5.7043477275 -2.5059156061 0.1116863773 0 -3.1337748776 -0.9123362401 1.3360199832 0 -2.2359937771 -1.2748038765 1.2869702259 0 1.1829373648 -0.3091304512 -2.1269702997