Gaussian 16 GINC-DEPAZ09 LAMSABHI Optimization basicity/ CONF23 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 1 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2874,-.8031,.7299;.2856,.1595,-.313;.3191,-.1392,1.9657;-.8839,-1.5575,.6583;1.4708,-1.6303,.5275;-1.2351,1.026,-.652;2.6198,-1.2863,-.1835;3.2881,1.4645,-2.31;-1.2295,1.4951,2.218;-3.3667,-1.1708,-.48;3.4928,-1.0387,-.7404;3.8029,-1.8432,-1.1835;-2.1025,1.4606,-.5061;-2.0721,1.7667,.4924;3.2353,-.3517,-1.4797;-2.8272,.7167,-.5929;-1.9145,2.1007,1.9059;-1.5166,2.9765,1.9738;2.8464,.6268,-2.4969;1.9083,.8098,-2.363;-3.8242,-.3525,-.7096;-4.4753,-.2339,-.0076;1.6695,-2.216,1.2671; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141954/Gau-19394.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141954/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/wa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF23 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4192 1.4032 1.3952 1.4579 1.7828 1.3944 0.9641 0.9811 1.0647 0.9653 0.9662 0.9652 0.9694 1.0415 1.0448 1.0422 1.461 1.464 1.4665 0.9643 0.9651 0.9648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 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 22 109.0468 109.1457 106.4941 108.6589 111.8642 111.5615 118.0693 126.8445 113.9227 111.7916 160.2517 107.9562 108.7831 107.5815 104.2495 106.6297 107.9865 104.219 104.7143 108.6807 108.9045 104.6807 106.7717 106.0749 104.5381 108.1365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 1 1 1 20 1 1 1 -1 -1 -1 -1 -2 -2 -2 -2 179.9603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.181 178.6511 178.7631 181.1989 179.245 179.4381 180.2546 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 3 4 5 2 2 3 3 4 4 1 1 1 23 23 2 2 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 2 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 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 -76.3473 42.2167 162.7814 22.0486 169.1765 -96.9994 50.1285 141.0471 -71.825 32.834 -143.7004 -27.556 68.0684 -175.7872 25.4153 -88.6862 114.6823 2.4507 -128.6267 119.1417 -21.3057 89.0705 90.4986 -159.1252 25.9628 137.4978 -85.2596 26.2754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 665.7522154505 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= 1.95D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 46 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00127 0.00233 0.00263 0.00370 0.00662 0.00933 0.01367 0.01920 0.02603 0.02989 0.03041 0.03455 0.03756 0.04227 0.04452 0.04831 0.05147 0.05617 0.05830 0.06473 0.06637 0.06762 0.07633 0.08285 0.10170 0.10754 0.11092 0.11687 0.11935 0.12626 0.12961 0.13904 0.14134 0.14907 0.15285 0.15650 0.16175 0.16495 0.17199 0.18022 0.20995 0.25033 0.32780 0.34445 0.36489 0.39240 0.40030 0.41116 0.41612 0.42811 0.44797 0.51399 0.53435 0.54094 0.54365 0.54483 0.54520 0.54621 0.54771 0.55154 0.68703 0.93705 -9.09624808e-07 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 2.71166 2.68610 2.67807 2.73220 3.48783 2.72120 1.82523 1.85321 1.99200 1.82748 1.84084 1.83850 1.83438 1.95764 1.96304 1.95686 2.82744 2.83874 2.85199 1.82698 1.83716 1.82720 1.88697 1.89780 1.87919 1.88972 1.96224 1.94617 2.05972 2.09175 1.96657 1.95517 2.64832 1.90122 1.85112 1.89575 1.82683 1.82560 1.86049 1.78380 1.85072 1.96329 1.95238 1.84503 1.75418 1.74719 1.84695 1.94822 3.05799 2.99271 2.97934 2.98834 3.13240 3.16924 3.15202 3.16394 -1.13655 0.91148 3.02252 0.75795 3.11584 -1.31865 1.03923 2.83839 -1.08691 0.02955 -2.44202 -0.41695 1.48057 -2.77755 0.89900 -1.05438 2.00550 0.08036 -2.26427 2.09378 -0.39459 1.56665 1.49698 -2.82496 0.74650 2.67647 -1.14704 0.78292 -0.00002 -0.00000 0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00001 0.00000 -0.00006 0.00003 -0.00000 -0.00002 -0.00008 -0.00000 0.00002 -0.00001 -0.00003 0.00002 -0.00000 -0.00001 -0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00006 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00003 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00006 -0.00003 0.00050 -0.00004 -0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00003 -0.00002 -0.00001 -0.00001 0.00016 0.00014 0.00004 -0.00001 -0.00030 0.00000 0.00002 0.00001 0.00002 0.00004 0.00001 -0.00009 -0.00000 0.00016 0.00004 0.00001 -0.00004 -0.00003 -0.00002 -0.00005 0.00005 -0.00010 -0.00005 0.00005 -0.00003 0.00001 -0.00001 -0.00002 0.00041 0.00039 0.00038 -0.00056 -0.00036 -0.00063 -0.00043 -0.00059 -0.00039 -0.00013 0.00028 0.00033 0.00008 0.00012 0.00036 0.00033 -0.00007 -0.00006 -0.00006 -0.00005 -0.00056 -0.00057 -0.00053 -0.00055 -0.00030 -0.00036 -0.00035 -0.00041 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00006 -0.00003 0.00050 -0.00004 -0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00003 -0.00002 -0.00001 -0.00001 0.00016 0.00014 0.00004 -0.00001 -0.00030 0.00000 0.00002 0.00001 0.00002 0.00004 0.00001 -0.00009 -0.00000 0.00016 0.00004 0.00001 -0.00004 -0.00003 -0.00002 -0.00005 0.00005 -0.00010 -0.00005 0.00005 -0.00003 0.00001 -0.00001 -0.00002 0.00041 0.00039 0.00038 -0.00056 -0.00036 -0.00063 -0.00043 -0.00059 -0.00039 -0.00013 0.00028 0.00033 0.00008 0.00012 0.00036 0.00033 -0.00007 -0.00006 -0.00006 -0.00005 -0.00056 -0.00057 -0.00053 -0.00055 -0.00030 -0.00036 -0.00035 -0.00041 2.71162 2.68610 2.67813 2.73218 3.48833 2.72116 1.82523 1.85319 1.99200 1.82748 1.84084 1.83852 1.83438 1.95764 1.96305 1.95686 2.82742 2.83874 2.85202 1.82699 1.83716 1.82720 1.88701 1.89776 1.87922 1.88970 1.96224 1.94616 2.05988 2.09189 1.96661 1.95516 2.64802 1.90123 1.85115 1.89576 1.82685 1.82563 1.86050 1.78371 1.85072 1.96345 1.95242 1.84504 1.75414 1.74716 1.84693 1.94817 3.05804 2.99261 2.97929 2.98838 3.13237 3.16926 3.15200 3.16392 -1.13614 0.91187 3.02290 0.75739 3.11548 -1.31928 1.03881 2.83780 -1.08730 0.02941 -2.44174 -0.41663 1.48064 -2.77743 0.89936 -1.05405 2.00543 0.08030 -2.26433 2.09373 -0.39515 1.56608 1.49645 -2.82551 0.74620 2.67611 -1.14740 0.78252 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000018 0.001387 0.000342 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.879000e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4349 1.4214 1.4172 1.4458 1.8457 1.44 0.9659 0.9807 1.0541 0.9671 0.9741 0.9729 0.9707 1.0359 1.0388 1.0355 1.4962 1.5022 1.5092 0.9668 0.9722 0.9669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 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 22 108.1155 108.736 107.6694 108.2732 112.4283 111.507 118.0134 119.8485 112.6759 112.0228 151.7374 108.932 106.0615 108.6185 104.6697 104.5989 106.5981 102.2044 106.0386 112.4881 111.8632 105.7124 100.5069 100.1065 105.8222 111.6246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 1 1 1 20 1 1 -1 -1 -1 -1 -2 -2 -2 175.2097 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.4694 170.7037 171.2192 179.4732 181.5842 180.5973 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 3 4 5 2 2 3 3 4 4 1 1 1 23 23 2 2 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 2 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 2 2 2 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 -65.1195 52.2239 173.1776 43.4276 178.5243 -75.5531 59.5437 162.628 -62.2752 1.693 -139.9176 -23.8896 84.8301 -159.1418 51.509 -60.4113 114.907 4.6046 -129.733 119.9646 -22.6085 89.7624 85.7706 -161.8585 42.7713 153.3503 -65.7208 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0200522051 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2874,-.8031,.7299;.2856,.1595,-.313;.319,-.1392,1.9657;-.8839,-1.5575,.6583;1.4708,-1.6303,.5275;-1.2351,1.026,-.652;2.6198,-1.2863,-.1835;3.2881,1.4645,-2.31;-1.2295,1.4951,2.218;-3.3667,-1.1708,-.48;3.4928,-1.0387,-.7404;3.8029,-1.8432,-1.1835;-2.1025,1.4606,-.5061;-2.0721,1.7667,.4924;3.2353,-.3517,-1.4797;-2.8272,.7167,-.5929;-1.9145,2.1007,1.9059;-1.5166,2.9765,1.9738;2.8464,.6268,-2.4969;1.9083,.8098,-2.363;-3.8242,-.3525,-.7096;-4.4753,-.2339,-.0076;1.6695,-2.216,1.2671; 0.000000 1.419181 0.000000 1.403177 2.298414 0.000000 1.395168 2.293323 2.273335 0.000000 1.457923 2.305319 2.370260 2.359461 0.000000 2.751955 1.782753 3.259629 2.918080 3.971030 0.000000 2.551028 2.748769 3.350868 3.613662 1.394352 4.519580 0.000000 4.835989 3.834896 5.446891 5.945568 4.575176 4.837397 3.540563 0.000000 3.129976 3.238056 2.265449 3.445319 4.462811 2.908037 5.321644 6.396254 0.000000 3.866724 3.890520 4.542021 2.758509 4.962577 3.065820 5.994941 7.387796 4.353536 0.000000 3.534326 3.450272 4.266672 4.624006 2.458921 5.159784 1.064686 2.961634 6.121374 6.865667 0.000000 4.135352 4.140031 4.995794 5.043818 2.900284 5.822025 1.646137 3.531989 6.930968 7.235289 0.969436 0.000000 3.516218 2.726372 3.812214 3.456915 4.836375 0.981093 5.472645 5.684400 2.860776 2.919444 6.132557 6.800543 0.000000 3.496765 2.964869 3.394170 3.534060 4.908425 1.599622 5.638407 6.056148 1.939438 3.354071 6.352769 7.096144 1.044808 0.000000 3.711550 3.212974 4.518846 4.795110 2.962640 4.750501 1.712413 1.997703 6.084158 6.727253 1.041499 1.623111 5.720489 6.045246 0.000000 3.709449 3.174571 4.144533 3.242476 5.023531 1.622960 5.818002 6.395665 3.325544 1.966259 6.560849 7.131571 1.042211 1.688290 6.219420 0.000000 3.829311 3.678656 3.163780 4.000182 5.223084 2.856481 6.033048 6.726530 0.966175 4.301624 6.789513 7.601810 2.502600 1.460986 6.633020 2.998730 0.000000 4.368850 4.051294 3.616213 4.763198 5.677899 3.283026 6.319431 6.612309 1.528613 5.161727 6.970091 7.841861 2.964972 1.991690 6.751574 3.662239 0.964299 0.000000 4.359407 3.397835 5.185379 5.351802 4.016688 4.496780 3.010472 0.965260 6.292514 6.775013 2.505332 2.956488 5.399009 5.867402 1.464028 5.985179 6.650019 6.674074 0.000000 3.846320 2.694156 4.707797 4.746481 3.807966 3.585364 3.106457 1.528182 5.594639 5.940813 2.925773 3.466865 4.467391 4.991221 1.972369 5.056331 5.873977 5.935653 0.965106 0.000000 4.379553 4.160429 4.936476 3.459543 5.585675 2.933766 6.532515 7.513116 4.326259 0.965215 7.349116 7.785790 2.508573 3.000849 7.101316 1.466510 4.062741 4.858735 6.974895 6.078262 0.000000 4.853023 4.786852 5.185443 3.885059 6.131271 3.535786 7.174926 8.273823 4.298609 1.526442 8.042098 8.514759 2.958078 3.166610 7.850741 1.990570 3.958494 4.794400 7.781009 6.883833 0.964808 0.000000 2.048128 3.170882 2.573834 2.706270 0.964055 4.757073 1.967654 5.381591 4.804114 5.432063 2.956462 3.270440 5.557802 5.519122 3.670424 5.681488 5.646824 6.132846 4.861455 4.731771 6.128605 6.581176 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:.2835,-1.0026,-.1399;.3278,.399,.0784;-.1405,-1.6363,1.0381;-.6365,-1.2793,-1.1516;1.6327,-1.4056,-.5177;-1.2138,1.2942,.0971;2.8168,-.7217,-.2449;3.3667,2.5312,1.0403;-2.025,-.7841,1.9624;-2.7807,.0737,-2.2384;3.7236,-.1964,-.0571;4.3041,-.3185,-.8239;-2.1642,1.4935,.2369;-2.4512,.8496,1.0081;3.5124,.8207,.0187;-2.6615,1.1989,-.6303;-2.7276,-.1277,2.0582;-2.5629,.2841,2.9145;3.1818,2.2419,.1382;2.2234,2.3132,.05;-3.3362,.7655,-1.8581;-4.1508,.3124,-1.6092;1.766,-2.3603,-.5322; 1.0636707 0.4526258 0.4226910 -24.65360 -24.64398 -24.64090 -19.18805 -19.18707 -19.16034 -19.16010 -19.15923 -19.13303 -6.85677 -1.20589 -1.16311 -1.15576 -1.09342 -1.09124 -1.05118 -1.04798 -1.04365 -1.01874 -0.59503 -0.58806 -0.58526 -0.58293 -0.57191 -0.55995 -0.55929 -0.55835 -0.53376 -0.50640 -0.50449 -0.45578 -0.45221 -0.43180 -0.42884 -0.42208 -0.41983 -0.41162 -0.40513 -0.39492 -0.39289 -0.37262 -0.36646 -0.35713 -0.35639 -0.35309 -0.33266 -0.01029 0.00960 0.01958 0.02339 0.06157 0.06494 0.07088 0.09023 0.10184 0.11596 0.12066 0.12609 0.13288 0.14006 0.14278 0.14497 0.15314 0.15633 0.16892 0.17158 0.17536 0.17768 0.18179 0.19379 0.19682 0.19841 0.21207 0.21471 0.21799 0.22794 0.23560 0.24847 0.25568 0.26736 0.27211 0.27556 0.27721 0.28617 0.28880 0.29996 0.30450 0.31208 0.31987 0.33307 0.34178 0.34781 0.37389 0.38307 0.38787 0.39642 0.41746 0.43300 0.43892 0.45489 0.47353 0.47691 0.48258 0.48684 0.50104 0.51607 0.51766 0.51865 0.53251 0.53641 0.55688 0.58106 0.58450 0.58927 0.60674 0.61431 0.64320 0.66108 0.67749 0.75265 0.88560 0.89245 0.90990 0.92690 0.93760 0.95284 0.95844 0.96696 0.98289 0.98682 1.00313 1.01109 1.02006 1.02699 1.03697 1.04567 1.06574 1.06837 1.10250 1.16627 1.17410 1.18964 1.21648 1.23272 1.23712 1.25132 1.29078 1.29820 1.30725 1.31603 1.34863 1.35821 1.36673 1.37650 1.39311 1.40288 1.41846 1.43009 1.43167 1.44703 1.45728 1.45906 1.48076 1.49304 1.50466 1.51809 1.54906 1.55780 1.58871 1.59541 1.62361 1.62868 1.63925 1.64916 1.68115 1.68440 1.73661 1.75909 1.81366 1.81786 1.83262 1.86827 1.90786 1.96382 1.97151 1.97579 1.97968 1.99828 2.01858 2.02501 2.03588 2.05964 2.08114 2.14599 2.18088 2.23204 2.26717 2.29295 2.31455 2.33375 2.36027 2.40504 2.43000 2.53743 2.58052 2.58484 2.59796 2.62361 2.62911 2.64737 2.67512 2.73894 2.76233 2.79310 2.81922 2.85890 3.08939 3.10024 3.12260 3.13577 3.14821 3.15743 3.17770 3.18367 3.24782 3.26375 3.26883 3.27960 3.28145 3.29272 3.29733 3.30599 3.46259 3.49407 3.50970 3.62653 3.67721 3.69023 3.77204 3.79178 3.80480 3.81212 3.81569 3.83433 3.83813 3.84700 3.85673 3.86225 3.88013 3.88236 3.89336 3.90334 3.91477 3.96270 3.97500 4.10306 4.23094 4.26434 4.39023 4.64194 4.66895 4.93543 4.94152 4.95745 5.01459 5.06379 5.14721 5.26383 5.32134 5.35988 5.39805 5.53463 5.57830 5.58335 5.59135 5.67615 5.68472 5.79058 5.85905 6.29050 6.31780 6.38687 6.40312 6.42241 6.48164 6.55937 6.57977 6.63899 14.56418 49.83925 49.84280 49.87164 49.88178 49.89492 49.92715 66.82648 66.83693 66.84139 1-A. 2.7552 3.4133 1.6655 4.6921 -1.0130 -52.3450 -45.9932 1.4414 -2.6019 10.7536 32.1041 -19.2280 -12.8761 1.4414 -2.6019 10.7536 52.3298 -1.5357 37.4622 38.4239 -0.0615 -30.1651 -20.2410 9.1286 13.1739 10.9082 -1148.8952 -553.4871 -332.6469 17.8873 28.7716 12.0264 55.9784 -70.5095 41.2465 -404.0817 -296.3070 -178.8597 130.6550 23.4010 28.4818 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:.1487,-.905,.4237;.1297,-.1265,-.7816;.3108,-.0164,1.5213;-1.1006,-1.5594,.5626;1.2348,-1.8532,.3166;-1.2706,1.0495,-1.032;2.5103,-1.4269,-.1981;2.812,1.7833,-1.5689;-.7468,1.5226,1.7687;-2.8837,-1.112,.048;3.4031,-1.0428,-.6062;3.7932,-1.7096,-1.1939;-2.0992,1.4818,-.7349;-1.8822,1.8414,.2152;3.1283,-.2213,-1.1743;-2.7699,.7028,-.6103;-1.4677,2.16,1.6171;-1.069,3.0374,1.6945;2.5059,.9315,-1.9094;1.5818,.8487,-1.6191;-3.5589,-.5645,-.3889;-4.2597,-.4383,.2652;1.3279,-2.4034,1.105; 0.000000 1.434948 0.000000 1.421422 2.312556 0.000000 1.417173 2.318156 2.300443 0.000000 1.445820 2.325705 2.383066 2.366675 0.000000 2.820185 1.845678 3.186886 3.062391 4.064699 0.000000 2.497285 2.774686 3.127870 3.692592 1.439999 4.596022 0.000000 4.276739 3.385542 4.363945 5.570080 4.389404 4.182643 3.503614 0.000000 2.916114 3.160908 1.883666 3.328420 4.175102 2.888254 4.814195 4.885970 0.000000 3.062531 3.277153 3.684466 1.908995 4.193269 2.905222 5.408779 6.590719 3.803607 0.000000 3.416271 3.403721 3.891242 4.681516 2.491966 5.138304 1.054119 3.043427 5.426105 6.321080 0.000000 4.067767 4.012146 4.729301 5.201692 2.974514 5.768934 1.648460 3.647338 6.311540 6.817626 0.970711 0.000000 3.477342 2.748948 3.625297 3.453952 4.831532 0.980675 5.476884 4.990614 2.845736 2.820651 6.055147 6.716811 0.000000 3.422046 2.985609 3.156944 3.506736 4.834908 1.599000 5.490601 5.022141 1.950338 3.123040 6.076762 6.841411 1.038798 0.000000 3.449543 3.025680 3.904684 4.763559 2.910597 4.580965 1.669904 2.067307 5.169018 6.199278 1.035937 1.630198 5.515416 5.593758 0.000000 3.488838 3.020710 3.814610 3.046252 4.840453 1.595608 5.708427 5.765780 3.228641 1.933788 6.415026 7.016705 1.035528 1.663125 5.996707 0.000000 3.664836 3.678786 2.812290 3.883445 5.010104 2.879263 5.655564 5.348670 0.974129 3.895283 6.238999 7.110024 2.527987 1.496215 5.880944 2.963226 0.000000 4.317393 4.192608 3.355522 4.734242 5.578934 3.380301 6.026879 5.223480 1.550493 4.818849 6.476124 7.383598 3.063175 2.068801 6.038719 3.695344 0.966799 0.000000 3.791097 2.835045 4.181675 5.032137 3.784908 3.878831 2.913897 0.967062 4.945464 6.087210 2.530035 3.023962 4.784198 4.959513 1.502196 5.438159 5.452939 5.495677 0.000000 3.049914 1.939281 3.496487 4.213540 3.341803 2.919041 2.838984 1.545818 4.165709 5.153945 2.814383 3.408209 3.838191 4.043367 1.932447 4.469417 4.635882 4.774573 0.972182 0.000000 3.810849 3.735257 4.350162 2.817515 5.013826 2.873188 6.133187 6.891571 4.113266 0.972893 6.981809 7.484181 2.537375 2.994184 6.741935 1.509207 3.977551 4.849172 6.428980 5.471483 0.000000 4.435815 4.523255 4.758646 3.365243 5.673982 3.582068 6.857476 7.636013 4.294801 1.547389 7.735815 8.282161 3.058617 3.294280 7.530052 2.070791 4.046529 4.929907 7.237277 6.271317 0.966912 0.000000 2.024856 3.190473 2.627821 2.627620 0.965872 4.820957 2.012357 5.184610 4.489770 4.530190 3.014268 3.441529 5.497726 5.395803 3.632960 5.420568 5.376086 5.974506 4.647115 4.249821 5.430887 5.982309 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:.2843,-.8663,.2967;.3292,.1783,-.6861;.0363,-.2709,1.5634;-.7965,-1.7311,-.0071;1.5499,-1.5641,.2536;-1.2177,1.132,-1.0087;2.7773,-.8171,.1592;2.6344,2.6401,-.391;-1.3568,.9591,1.871;-2.5012,-1.4678,-.8249;3.6271,-.2004,.0659;4.2578,-.6227,-.5392;-2.1615,1.3323,-.8329;-2.2142,1.4699,.1954;3.2954,.6815,-.3648;-2.6587,.4476,-1.0389;-2.1557,1.4864,1.6903;-1.9789,2.3687,2.0438;2.5912,1.8641,-.9665;1.6688,1.5593,-.9287;-3.1821,-.9465,-1.2843;-4.0059,-1.1075,-.8043;1.6066,-2.273,.9071; 1.1506241 0.5362182 0.4841719 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.95D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 1.08397612e+00 1.34289106e+00 6.55262117e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 0.006615075 -0.002953950 -0.001226656 -0.000414472 0.005687242 -0.007089469 -0.000714777 0.006001290 0.007897088 -0.008833212 -0.005021592 -0.001234517 0.001049625 -0.002246618 0.000564064 0.001606379 -0.000917752 -0.000291882 -0.000821311 0.000768127 -0.000025524 0.001889509 0.002264966 -0.000087954 0.003453113 -0.004618937 0.001534881 0.001911030 -0.003274393 0.000111247 0.000679645 -0.000528530 -0.000991763 0.001053744 -0.000659847 -0.000008044 0.000057823 0.000120138 0.000867060 -0.000310053 -0.000661184 -0.002897184 0.000692201 -0.000922822 0.001981033 0.001713487 0.002032230 -0.000027626 -0.002231260 0.000294745 0.000747580 0.000541398 0.004018134 0.000734452 0.000622165 0.000086838 -0.001483464 -0.003763355 0.000038279 -0.000066705 -0.000813365 -0.000104848 -0.001738106 -0.003160933 0.000750413 0.001789302 -0.000822457 -0.000151931 0.000942188 0.008833212 0.002675884 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.018082641330 -784.018084317074 -0.000001675743 -784.018084323366 -0.000000006292 -784.018084332949 -0.000000009583 -784.018084333171 -0.000000000222 -784.018084333189 -0.000000000018 -784.018084333 6 7.814169754067e+02 -3.226172409164e+03 9.700404682867e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT34777.200S Wed Jun 28 22:15:11 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 1.096335 -0.500912 -0.468097 -0.473142 -0.884549 0.386266 0.622021 0.338294 0.348862 0.335863 -0.652070 0.364187 -0.652035 0.524170 0.547775 0.556386 -0.626740 0.339886 -0.614358 0.344518 -0.605799 0.332324 0.340814 1.00000 -24.66421 -24.65364 -24.65345 -19.19617 -19.19569 -19.15446 -19.15320 -19.15271 -19.13906 -6.87062 -1.21193 -1.17120 -1.16454 -1.09990 -1.09747 -1.04181 -1.04138 -1.03692 -1.02500 -0.59990 -0.59651 -0.58524 -0.58509 -0.57913 -0.56094 -0.55774 -0.55582 -0.53858 -0.51184 -0.50976 -0.45611 -0.45185 -0.43963 -0.43233 -0.42582 -0.41690 -0.41597 -0.40770 -0.40280 -0.40033 -0.38351 -0.37461 -0.35351 -0.35216 -0.34938 -0.33963 -0.01009 0.01279 0.01884 0.02894 0.06274 0.06398 0.08000 0.09784 0.10109 0.11675 0.12200 0.13161 0.13669 0.14079 0.14833 0.15340 0.15701 0.15980 0.16797 0.17485 0.17774 0.18374 0.19107 0.19380 0.20147 0.20822 0.21290 0.21627 0.22243 0.22894 0.24347 0.25119 0.25362 0.26752 0.27170 0.27352 0.28580 0.28824 0.29229 0.29661 0.30471 0.31606 0.32807 0.33529 0.34431 0.35713 0.37845 0.37863 0.39719 0.40242 0.43267 0.44161 0.45424 0.45989 0.46998 0.48734 0.49157 0.50169 0.50859 0.51310 0.51570 0.52670 0.53563 0.54916 0.54994 0.56597 0.58843 0.61163 0.62620 0.64250 0.64930 0.66643 0.67283 0.76744 0.90150 0.91014 0.91911 0.93179 0.94442 0.95212 0.96545 0.98038 0.98569 1.00331 1.01339 1.01977 1.03089 1.04193 1.05667 1.07072 1.07511 1.08607 1.09726 1.17235 1.17828 1.19109 1.21062 1.24291 1.24551 1.25640 1.27952 1.29842 1.30757 1.33612 1.34553 1.35777 1.37165 1.37525 1.39069 1.39559 1.40365 1.41277 1.42724 1.43441 1.44042 1.45861 1.46213 1.48277 1.49612 1.51382 1.53600 1.57183 1.59025 1.60252 1.61964 1.62199 1.63935 1.65034 1.69984 1.72497 1.74015 1.76110 1.79951 1.81468 1.83080 1.85273 1.91029 1.94301 1.97829 1.99647 1.99699 2.00498 2.01809 2.05987 2.10264 2.13549 2.17101 2.17692 2.20901 2.22220 2.26114 2.28325 2.33611 2.36065 2.37536 2.40708 2.41182 2.55472 2.57980 2.62191 2.62581 2.64137 2.67005 2.68893 2.70601 2.73564 2.75165 2.77511 2.80243 2.86646 3.09423 3.11367 3.11707 3.12072 3.13168 3.14994 3.16539 3.18724 3.22108 3.25050 3.25795 3.27657 3.28476 3.28952 3.31458 3.32158 3.45774 3.48640 3.51036 3.64797 3.68062 3.69125 3.76799 3.79554 3.80033 3.80789 3.81417 3.82349 3.83111 3.83736 3.85337 3.85423 3.86287 3.88093 3.88850 3.90346 3.90581 3.94283 3.95646 4.08297 4.20201 4.22437 4.36339 4.64346 4.66549 4.94711 4.95030 4.95872 5.01048 5.08254 5.15410 5.25880 5.32748 5.34932 5.38326 5.52177 5.59508 5.60153 5.60967 5.63797 5.65763 5.72357 5.78142 6.29438 6.31997 6.38741 6.41559 6.46174 6.54640 6.58504 6.61075 6.63383 14.53305 49.83313 49.84217 49.87296 49.88175 49.89869 49.93182 66.81563 66.83011 66.84112 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 1.124866 -0.508875 -0.489073 -0.500123 -0.790240 0.374668 0.577217 0.341442 0.351790 0.344427 -0.608918 0.372938 -0.560591 0.507531 0.532995 0.508751 -0.660496 0.347607 -0.649940 0.353282 -0.638970 0.335258 0.334454 1.00000 1.48978479e+00 1.54264123e+00 5.41341367e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7867 3.9210 1.3760 5.6219 -9.9910 -39.7083 -62.9447 -3.9647 -3.7344 3.8129 27.5570 -2.1603 -25.3967 -3.9647 -3.7344 3.8129 59.4198 34.2685 15.3189 15.0121 -27.4969 -15.6411 4.5667 8.3545 31.8076 -4.5694 -893.9028 -463.3946 -405.6093 10.3969 -74.3930 1.7084 33.9721 -20.9870 26.2778 -269.9431 -404.6074 -140.5670 32.5932 -9.3156 -48.5951 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -784.0180843 4.552E-9 2.289E-5 15.6856246,1.271202,-16.9568266,-7.7073086,-9.2733991,0.9325836 C01 [X(B1F3H13O6)] 1.8089681 1.2621173 -0.1641504 0.000061745 0.000034307 0.000007297 0.000001256 -0.000052103 0.000011591 -0.000022586 0.000024058 0.000000867 -0.000027201 -0.000017645 0.000008327 -0.000002328 0.000037775 0.000042195 -0.000014680 0.000034364 -0.000024620 0.000010889 0.000002150 0.000023279 -0.000005189 0.000005288 -0.000010034 -0.000015892 0.000019776 -0.000028462 0.000009963 -0.000022453 0.000003211 -0.000000833 0.000021987 0.000025159 0.000020479 0.000016138 0.000031725 0.000002927 -0.000056622 -0.000008316 -0.000033582 -0.000016980 -0.000039613 0.000026015 0.000011939 0.000014271 0.000001711 -0.000020008 -0.000024118 -0.000018753 0.000007467 -0.000027546 -0.000018118 0.000009418 -0.000020369 -0.000007492 0.000002054 0.000006063 -0.000000113 -0.000005032 -0.000009596 0.000000937 -0.000033609 -0.000008545 0.000001745 -0.000027747 -0.000006592 0.000029100 0.000025479 0.000033826 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:.1487,-.905,.4237;.1297,-.1265,-.7816;.3108,-.0164,1.5213;-1.1006,-1.5594,.5626;1.2348,-1.8532,.3166;-1.2706,1.0495,-1.032;2.5103,-1.4269,-.1981;2.812,1.7833,-1.5689;-.7468,1.5226,1.7687;-2.8837,-1.112,.048;3.4031,-1.0428,-.6062;3.7932,-1.7096,-1.1939;-2.0992,1.4818,-.7349;-1.8822,1.8414,.2152;3.1283,-.2213,-1.1743;-2.7699,.7028,-.6103;-1.4677,2.16,1.6171;-1.069,3.0374,1.6945;2.5059,.9315,-1.9094;1.5818,.8487,-1.6191;-3.5589,-.5645,-.3889;-4.2597,-.4383,.2652;1.3279,-2.4034,1.105; Gaussian 16 GINC-DEPAZ09 LAMSABHI Optimization basicity/ CONF23 water EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1487,-.905,.4237;.1297,-.1265,-.7816;.3108,-.0164,1.5213;-1.1006,-1.5594,.5626;1.2348,-1.8532,.3166;-1.2706,1.0495,-1.032;2.5103,-1.4269,-.1981;2.812,1.7833,-1.5689;-.7468,1.5226,1.7687;-2.8837,-1.112,.048;3.4031,-1.0428,-.6062;3.7932,-1.7096,-1.1939;-2.0992,1.4818,-.7349;-1.8822,1.8414,.2152;3.1283,-.2213,-1.1743;-2.7699,.7028,-.6103;-1.4677,2.16,1.6171;-1.069,3.0374,1.6945;2.5059,.9315,-1.9094;1.5818,.8487,-1.6191;-3.5589,-.5645,-.3889;-4.2597,-.4383,.2652;1.3279,-2.4034,1.105; Optimization basicity/ CONF23 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/water/CONF23/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4349 1.4214 1.4172 1.4458 1.8457 1.44 0.9659 0.9807 1.0541 0.9671 0.9741 0.9729 0.9707 1.0359 1.0388 1.0355 1.4962 1.5022 1.5092 0.9668 0.9722 0.9669 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 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 22 108.1155 108.736 107.6694 108.2732 112.4283 111.507 118.0134 119.8485 112.6759 112.0228 151.7374 108.932 106.0615 108.6185 104.6697 104.5989 106.5981 102.2044 106.0386 112.4881 111.8632 105.7124 100.5069 100.1065 105.8222 111.6246 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 20 1 1 1 20 1 1 1 -1 -1 -1 -1 -2 -2 -2 -2 175.2097 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.4694 170.7037 171.2192 179.4732 181.5842 180.5973 181.2804 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 3 4 5 2 2 3 3 4 4 1 1 1 23 23 2 2 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 2 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 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 -65.1195 52.2239 173.1776 43.4276 178.5243 -75.5531 59.5437 162.628 -62.2752 1.693 -139.9176 -23.8896 84.8301 -159.1418 51.509 -60.4113 114.907 4.6046 -129.733 119.9646 -22.6085 89.7624 85.7706 -161.8585 42.7713 153.3503 -65.7208 44.8582 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00079 0.00117 0.00136 0.00192 0.00213 0.00380 0.00627 0.00816 0.01127 0.01150 0.01296 0.01778 0.02015 0.02107 0.02453 0.02502 0.02595 0.02707 0.02894 0.03321 0.03562 0.03975 0.04196 0.04316 0.04380 0.04595 0.04925 0.04969 0.05108 0.05304 0.06861 0.07232 0.07751 0.08237 0.08383 0.08717 0.08971 0.09160 0.09573 0.10751 0.13540 0.15429 0.19041 0.24102 0.25774 0.27838 0.30971 0.32380 0.34283 0.34993 0.38021 0.38428 0.45783 0.48506 0.49160 0.49660 0.51082 0.52116 0.52157 0.52184 0.52561 0.70209 0.80448 Angle between quadratic step and forces= 77.43 degrees. 1 2 3 0.00381091 0.00002512 0.00000000 0.00001046 0.00000020 0.00000020 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 2.71166 2.68610 2.67807 2.73220 3.48783 2.72120 1.82523 1.85321 1.99200 1.82748 1.84084 1.83850 1.83438 1.95764 1.96304 1.95686 2.82744 2.83874 2.85199 1.82698 1.83716 1.82720 1.88697 1.89780 1.87919 1.88972 1.96224 1.94617 2.05972 2.09175 1.96657 1.95517 2.64832 1.90122 1.85112 1.89575 1.82683 1.82560 1.86049 1.78380 1.85072 1.96329 1.95238 1.84503 1.75418 1.74719 1.84695 1.94822 3.05799 2.99271 2.97934 2.98834 3.13240 3.16924 3.15202 3.16394 -1.13655 0.91148 3.02252 0.75795 3.11584 -1.31865 1.03923 2.83839 -1.08691 0.02955 -2.44202 -0.41695 1.48057 -2.77755 0.89900 -1.05438 2.00550 0.08036 -2.26427 2.09378 -0.39459 1.56665 1.49698 -2.82496 0.74650 2.67647 -1.14704 0.78292 -0.00002 -0.00000 0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00001 0.00000 -0.00006 0.00003 -0.00000 -0.00002 -0.00008 -0.00000 0.00002 -0.00001 -0.00003 0.00002 -0.00000 -0.00001 -0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00006 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00003 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00057 0.00004 0.00052 -0.00007 0.00759 -0.00087 -0.00001 -0.00028 0.00023 -0.00001 0.00004 0.00013 -0.00001 -0.00021 -0.00006 0.00017 0.00017 0.00067 -0.00051 -0.00000 -0.00001 0.00000 0.00052 -0.00022 0.00032 -0.00022 -0.00019 -0.00018 0.00217 0.00149 0.00026 -0.00023 -0.00440 0.00020 0.00025 0.00003 0.00021 0.00033 -0.00003 -0.00078 0.00006 0.00112 0.00025 0.00004 -0.00038 0.00032 0.00002 -0.00024 0.00093 -0.00068 -0.00058 0.00029 -0.00046 0.00015 -0.00004 -0.00024 0.00510 0.00501 0.00485 -0.00678 -0.00510 -0.00751 -0.00583 -0.00696 -0.00528 -0.00307 0.00391 0.00446 0.00232 0.00287 0.00473 0.00456 -0.00074 -0.00058 -0.00050 -0.00034 -0.00518 -0.00527 -0.00491 -0.00501 -0.00151 -0.00145 -0.00190 -0.00184 -0.00057 0.00004 0.00052 -0.00007 0.00759 -0.00087 -0.00001 -0.00028 0.00023 -0.00001 0.00004 0.00013 -0.00001 -0.00021 -0.00006 0.00017 0.00017 0.00067 -0.00051 -0.00000 -0.00001 0.00000 0.00052 -0.00022 0.00032 -0.00022 -0.00019 -0.00018 0.00217 0.00149 0.00026 -0.00024 -0.00440 0.00020 0.00025 0.00003 0.00021 0.00033 -0.00003 -0.00078 0.00006 0.00112 0.00025 0.00004 -0.00038 0.00032 0.00002 -0.00024 0.00093 -0.00068 -0.00058 0.00029 -0.00046 0.00015 -0.00004 -0.00024 0.00510 0.00501 0.00485 -0.00678 -0.00510 -0.00751 -0.00583 -0.00696 -0.00528 -0.00307 0.00391 0.00446 0.00232 0.00287 0.00473 0.00456 -0.00074 -0.00058 -0.00050 -0.00034 -0.00518 -0.00527 -0.00491 -0.00501 -0.00151 -0.00145 -0.00190 -0.00184 2.71109 2.68614 2.67859 2.73214 3.49541 2.72033 1.82522 1.85293 1.99222 1.82747 1.84088 1.83863 1.83437 1.95743 1.96299 1.95704 2.82761 2.83941 2.85147 1.82698 1.83714 1.82720 1.88749 1.89758 1.87950 1.88951 1.96205 1.94598 2.06189 2.09324 1.96683 1.95493 2.64391 1.90142 1.85137 1.89578 1.82704 1.82593 1.86045 1.78303 1.85079 1.96441 1.95263 1.84507 1.75379 1.74751 1.84696 1.94798 3.05892 2.99202 2.97876 2.98863 3.13194 3.16940 3.15198 3.16370 -1.13145 0.91649 3.02737 0.75117 3.11074 -1.32616 1.03340 2.83143 -1.09219 0.02648 -2.43811 -0.41249 1.48288 -2.77468 0.90374 -1.04982 2.00477 0.07979 -2.26477 2.09343 -0.39977 1.56138 1.49207 -2.82997 0.74499 2.67502 -1.14895 0.78108 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000018 0.015158 0.003808 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.514841e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 690.7081954023 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) -0.0220557955 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.434948 0.000000 1.421422 2.312556 0.000000 1.417173 2.318156 2.300443 0.000000 1.445820 2.325705 2.383066 2.366675 0.000000 2.820185 1.845678 3.186886 3.062391 4.064699 0.000000 2.497285 2.774686 3.127870 3.692592 1.439999 4.596022 0.000000 4.276739 3.385542 4.363945 5.570080 4.389404 4.182643 3.503614 0.000000 2.916114 3.160908 1.883666 3.328420 4.175102 2.888254 4.814195 4.885970 0.000000 3.062531 3.277153 3.684466 1.908995 4.193269 2.905222 5.408779 6.590719 3.803607 0.000000 3.416271 3.403721 3.891242 4.681516 2.491966 5.138304 1.054119 3.043427 5.426105 6.321080 0.000000 4.067767 4.012146 4.729301 5.201692 2.974514 5.768934 1.648460 3.647338 6.311540 6.817626 0.970711 0.000000 3.477342 2.748948 3.625297 3.453952 4.831532 0.980675 5.476884 4.990614 2.845736 2.820651 6.055147 6.716811 0.000000 3.422046 2.985609 3.156944 3.506736 4.834908 1.599000 5.490601 5.022141 1.950338 3.123040 6.076762 6.841411 1.038798 0.000000 3.449543 3.025680 3.904684 4.763559 2.910597 4.580965 1.669904 2.067307 5.169018 6.199278 1.035937 1.630198 5.515416 5.593758 0.000000 3.488838 3.020710 3.814610 3.046252 4.840453 1.595608 5.708427 5.765780 3.228641 1.933788 6.415026 7.016705 1.035528 1.663125 5.996707 0.000000 3.664836 3.678786 2.812290 3.883445 5.010104 2.879263 5.655564 5.348670 0.974129 3.895283 6.238999 7.110024 2.527987 1.496215 5.880944 2.963226 0.000000 4.317393 4.192608 3.355522 4.734242 5.578934 3.380301 6.026879 5.223480 1.550493 4.818849 6.476124 7.383598 3.063175 2.068801 6.038719 3.695344 0.966799 0.000000 3.791097 2.835045 4.181675 5.032137 3.784908 3.878831 2.913897 0.967062 4.945464 6.087210 2.530035 3.023962 4.784198 4.959513 1.502196 5.438159 5.452939 5.495677 0.000000 3.049914 1.939281 3.496487 4.213540 3.341803 2.919041 2.838984 1.545818 4.165709 5.153945 2.814383 3.408209 3.838191 4.043367 1.932447 4.469417 4.635882 4.774573 0.972182 0.000000 3.810849 3.735257 4.350162 2.817515 5.013826 2.873188 6.133187 6.891571 4.113266 0.972893 6.981809 7.484181 2.537375 2.994184 6.741935 1.509207 3.977551 4.849172 6.428980 5.471483 0.000000 4.435815 4.523255 4.758646 3.365243 5.673982 3.582068 6.857476 7.636013 4.294801 1.547389 7.735815 8.282161 3.058617 3.294280 7.530052 2.070791 4.046529 4.929907 7.237277 6.271317 0.966912 0.000000 2.024856 3.190473 2.627821 2.627620 0.965872 4.820957 2.012357 5.184610 4.489770 4.530190 3.014268 3.441529 5.497726 5.395803 3.632960 5.420568 5.376086 5.974506 4.647115 4.249821 5.430887 5.982309 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:.2843,-.8663,.2967;.3292,.1783,-.6861;.0363,-.2709,1.5634;-.7965,-1.7311,-.0071;1.5499,-1.5641,.2536;-1.2177,1.132,-1.0087;2.7773,-.8171,.1592;2.6344,2.6401,-.391;-1.3568,.9591,1.871;-2.5012,-1.4678,-.8249;3.6271,-.2004,.0659;4.2578,-.6227,-.5392;-2.1615,1.3323,-.8329;-2.2142,1.4699,.1954;3.2954,.6815,-.3648;-2.6587,.4476,-1.0389;-2.1557,1.4864,1.6903;-1.9789,2.3687,2.0438;2.5912,1.8641,-.9665;1.6688,1.5593,-.9287;-3.1821,-.9465,-1.2843;-4.0059,-1.1075,-.8043;1.6066,-2.273,.9071; 1.1506241 0.5362182 0.4841719 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= 1.95D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018084333190 -784.018084333 1 7.814169733491e+02 -3.226172378971e+03 9.700404401511e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.87D+01 9.04D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.86D+00 1.36D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.76D-02 1.68D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.16D-05 6.80D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 1.00D-07 3.16D-05. 44 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.22D-10 1.06D-06. 5 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 9.31D-14 2.56D-08. 1 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 1.05D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 395 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.756 0.899 80.977 0.308 -0.115 74.407 76.836 0.776 77.160 0.041 -0.221 71.069 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6599.600S Wed Jun 28 22:29:35 2023 -24.66421 -24.65364 -24.65345 -19.19617 -19.19569 -19.15446 -19.15320 -19.15271 -19.13906 -6.87062 -1.21193 -1.17120 -1.16454 -1.09990 -1.09747 -1.04181 -1.04138 -1.03692 -1.02500 -0.59990 -0.59651 -0.58524 -0.58509 -0.57913 -0.56094 -0.55774 -0.55582 -0.53858 -0.51184 -0.50976 -0.45611 -0.45185 -0.43963 -0.43233 -0.42582 -0.41690 -0.41597 -0.40770 -0.40280 -0.40033 -0.38351 -0.37461 -0.35351 -0.35216 -0.34938 -0.33963 -0.01009 0.01279 0.01884 0.02894 0.06274 0.06398 0.08000 0.09784 0.10109 0.11675 0.12200 0.13161 0.13669 0.14079 0.14833 0.15340 0.15701 0.15980 0.16797 0.17485 0.17774 0.18374 0.19107 0.19380 0.20147 0.20822 0.21290 0.21627 0.22243 0.22894 0.24347 0.25119 0.25362 0.26752 0.27170 0.27352 0.28580 0.28824 0.29229 0.29661 0.30471 0.31606 0.32807 0.33529 0.34431 0.35713 0.37845 0.37863 0.39719 0.40242 0.43267 0.44161 0.45424 0.45989 0.46998 0.48734 0.49157 0.50169 0.50859 0.51310 0.51570 0.52670 0.53563 0.54916 0.54994 0.56597 0.58843 0.61163 0.62620 0.64250 0.64930 0.66643 0.67283 0.76744 0.90150 0.91014 0.91911 0.93179 0.94442 0.95212 0.96545 0.98038 0.98569 1.00331 1.01339 1.01977 1.03089 1.04193 1.05667 1.07072 1.07511 1.08607 1.09726 1.17235 1.17828 1.19109 1.21062 1.24291 1.24551 1.25640 1.27952 1.29842 1.30757 1.33612 1.34553 1.35777 1.37165 1.37525 1.39069 1.39559 1.40365 1.41277 1.42724 1.43441 1.44042 1.45861 1.46213 1.48277 1.49612 1.51382 1.53600 1.57183 1.59025 1.60252 1.61964 1.62199 1.63935 1.65034 1.69984 1.72497 1.74015 1.76110 1.79951 1.81468 1.83080 1.85273 1.91029 1.94301 1.97829 1.99647 1.99699 2.00498 2.01809 2.05987 2.10264 2.13549 2.17101 2.17692 2.20901 2.22220 2.26114 2.28325 2.33611 2.36065 2.37536 2.40708 2.41182 2.55472 2.57980 2.62191 2.62581 2.64137 2.67005 2.68893 2.70601 2.73564 2.75165 2.77511 2.80243 2.86646 3.09423 3.11367 3.11707 3.12072 3.13168 3.14994 3.16539 3.18724 3.22108 3.25050 3.25795 3.27657 3.28476 3.28952 3.31458 3.32158 3.45774 3.48640 3.51036 3.64797 3.68062 3.69125 3.76799 3.79554 3.80033 3.80789 3.81417 3.82349 3.83111 3.83736 3.85337 3.85423 3.86287 3.88093 3.88850 3.90346 3.90581 3.94283 3.95646 4.08297 4.20201 4.22437 4.36339 4.64346 4.66549 4.94711 4.95030 4.95872 5.01048 5.08254 5.15410 5.25880 5.32748 5.34932 5.38326 5.52177 5.59508 5.60153 5.60967 5.63797 5.65763 5.72357 5.78142 6.29438 6.31997 6.38741 6.41559 6.46174 6.54640 6.58504 6.61075 6.63383 14.53305 49.83313 49.84217 49.87296 49.88175 49.89869 49.93182 66.81563 66.83011 66.84112 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 1.124866 -0.508875 -0.489072 -0.500123 -0.790240 0.374668 0.577217 0.341442 0.351791 0.344427 -0.608918 0.372938 -0.560591 0.507531 0.532995 0.508751 -0.660496 0.347607 -0.649940 0.353282 -0.638970 0.335258 0.334454 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 1.124866 -0.508875 -0.489072 -0.500123 -0.455785 0.874232 0.830359 0.038901 0.044784 0.040715 1.00000 1.48978496e+00 1.54264134e+00 5.41340981e-01 8.07562703e+01 8.98961502e-01 8.09771093e+01 3.08435218e-01 -1.14502797e-01 7.44071851e+01 -0.0011 -0.0001 0.0006 1.6650 17.0571 22.1412 30.6538 40.8987 51.6160 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -784.0180843 1.263E-9 2.289E-5 0.1721199 0.1905032 -783.8275812 -783.826637 -783.8926925 15.6856245,1.2712019,-16.9568264,-7.7073092,-9.2733989,0.9325832 C01 [X(B1F3H13O6)] 1.8089682 1.2621173 -0.1641509 2.4550723 -0.0849099 -0.003289 -0.1518925 2.3562564 0.0769644 -0.0462718 0.0486102 2.2328424 -0.7826225 0.0667047 0.0220648 0.0688421 -0.9170469 0.3777093 0.0164888 0.3848445 -1.0972267 -0.6669215 0.0651004 -0.0256129 0.0962245 -1.041001 -0.3939405 0.0025231 -0.3984136 -1.0095945 -1.4089469 -0.2365046 0.0302714 -0.2420704 -0.7426195 0.0305802 0.0355038 0.0377971 -0.5933287 -1.6461153 0.1830821 0.2082669 0.2148597 -1.1571909 0.0127004 0.200056 0.0048941 -0.8047882 0.6776422 -0.2050954 -0.0191368 -0.1780168 0.5234815 -0.0401354 -0.0645884 -0.0049222 0.4570513 1.496318 0.3758464 -0.5565959 0.4180499 0.469813 -0.1957357 -0.5599542 -0.1815922 0.6836305 0.3994558 0.05601 0.0152883 0.0121202 0.375923 -0.0385535 0.0024429 -0.0494261 0.4041048 0.447363 -0.1657495 -0.0568515 -0.1829264 0.6343759 0.024201 -0.0301292 0.0079622 0.4345874 0.6673945 -0.064835 0.0782729 -0.0828414 0.4493154 0.0091241 0.0777795 0.0275044 0.3624385 -1.1988271 -0.0013358 0.1942422 -0.0280116 -1.0723884 0.3896305 0.1716572 0.3969396 -0.8088712 0.4780102 -0.0630394 -0.0132271 -0.0483852 0.4239189 0.0436023 0.0077185 0.0289411 0.4083263 -0.967107 -0.3367983 -0.0803282 -0.3449378 -1.0579234 -0.1800393 -0.0780393 -0.1884499 -1.1147343 0.4550791 0.1034264 0.3168918 0.116156 0.5562207 0.4056273 0.3502647 0.4320622 1.4571405 0.5103309 -0.3409676 0.218603 -0.3266312 1.3023245 -0.5189688 0.2151059 -0.5133839 0.6556866 0.9008621 0.6406989 -0.0674505 0.6278489 1.1660491 -0.1256023 -0.0858961 -0.1590048 0.3954915 -0.6909027 0.0737745 -0.0960347 0.0614215 -0.837874 -0.1386952 -0.1146233 -0.1671832 -1.2122741 0.3462638 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0.000021975 0.000025175 0.000020482 0.000016132 0.000031720 0.000002948 -0.000056643 -0.000008271 -0.000033594 -0.000016998 -0.000039676 0.000026004 0.000011968 0.000014250 0.000001731 -0.000019981 -0.000024126 -0.000018782 0.000007466 -0.000027527 -0.000018110 0.000009441 -0.000020370 -0.000007509 0.000002066 0.000006102 -0.000000077 -0.000005019 -0.000009615 0.000000935 -0.000033616 -0.000008527 0.000001755 -0.000027752 -0.000006604 0.000029096 0.000025484 0.000033817 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:.1487,-.905,.4237;.1297,-.1265,-.7816;.3108,-.0164,1.5213;-1.1006,-1.5594,.5626;1.2348,-1.8532,.3166;-1.2706,1.0495,-1.032;2.5103,-1.4269,-.1981;2.812,1.7833,-1.5689;-.7468,1.5226,1.7687;-2.8837,-1.112,.048;3.4031,-1.0428,-.6062;3.7932,-1.7096,-1.1939;-2.0992,1.4818,-.7349;-1.8822,1.8414,.2152;3.1283,-.2213,-1.1743;-2.7699,.7028,-.6103;-1.4677,2.16,1.6171;-1.069,3.0374,1.6945;2.5059,.9315,-1.9094;1.5818,.8487,-1.6191;-3.5589,-.5645,-.3889;-4.2597,-.4383,.2652;1.3279,-2.4034,1.105; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1487,-.905,.4237;.1297,-.1265,-.7816;.3108,-.0164,1.5213;-1.1006,-1.5594,.5626;1.2348,-1.8532,.3166;-1.2706,1.0495,-1.032;2.5103,-1.4269,-.1981;2.812,1.7833,-1.5689;-.7468,1.5226,1.7687;-2.8837,-1.112,.048;3.4031,-1.0428,-.6062;3.7932,-1.7096,-1.1939;-2.0992,1.4818,-.7349;-1.8822,1.8414,.2152;3.1283,-.2213,-1.1743;-2.7699,.7028,-.6103;-1.4677,2.16,1.6171;-1.069,3.0374,1.6945;2.5059,.9315,-1.9094;1.5818,.8487,-1.6191;-3.5589,-.5645,-.3889;-4.2597,-.4383,.2652;1.3279,-2.4034,1.105; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF23 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 690.7081954023 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) -0.0220557955 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.434948 0.000000 1.421422 2.312556 0.000000 1.417173 2.318156 2.300443 0.000000 1.445820 2.325705 2.383066 2.366675 0.000000 2.820185 1.845678 3.186886 3.062391 4.064699 0.000000 2.497285 2.774686 3.127870 3.692592 1.439999 4.596022 0.000000 4.276739 3.385542 4.363945 5.570080 4.389404 4.182643 3.503614 0.000000 2.916114 3.160908 1.883666 3.328420 4.175102 2.888254 4.814195 4.885970 0.000000 3.062531 3.277153 3.684466 1.908995 4.193269 2.905222 5.408779 6.590719 3.803607 0.000000 3.416271 3.403721 3.891242 4.681516 2.491966 5.138304 1.054119 3.043427 5.426105 6.321080 0.000000 4.067767 4.012146 4.729301 5.201692 2.974514 5.768934 1.648460 3.647338 6.311540 6.817626 0.970711 0.000000 3.477342 2.748948 3.625297 3.453952 4.831532 0.980675 5.476884 4.990614 2.845736 2.820651 6.055147 6.716811 0.000000 3.422046 2.985609 3.156944 3.506736 4.834908 1.599000 5.490601 5.022141 1.950338 3.123040 6.076762 6.841411 1.038798 0.000000 3.449543 3.025680 3.904684 4.763559 2.910597 4.580965 1.669904 2.067307 5.169018 6.199278 1.035937 1.630198 5.515416 5.593758 0.000000 3.488838 3.020710 3.814610 3.046252 4.840453 1.595608 5.708427 5.765780 3.228641 1.933788 6.415026 7.016705 1.035528 1.663125 5.996707 0.000000 3.664836 3.678786 2.812290 3.883445 5.010104 2.879263 5.655564 5.348670 0.974129 3.895283 6.238999 7.110024 2.527987 1.496215 5.880944 2.963226 0.000000 4.317393 4.192608 3.355522 4.734242 5.578934 3.380301 6.026879 5.223480 1.550493 4.818849 6.476124 7.383598 3.063175 2.068801 6.038719 3.695344 0.966799 0.000000 3.791097 2.835045 4.181675 5.032137 3.784908 3.878831 2.913897 0.967062 4.945464 6.087210 2.530035 3.023962 4.784198 4.959513 1.502196 5.438159 5.452939 5.495677 0.000000 3.049914 1.939281 3.496487 4.213540 3.341803 2.919041 2.838984 1.545818 4.165709 5.153945 2.814383 3.408209 3.838191 4.043367 1.932447 4.469417 4.635882 4.774573 0.972182 0.000000 3.810849 3.735257 4.350162 2.817515 5.013826 2.873188 6.133187 6.891571 4.113266 0.972893 6.981809 7.484181 2.537375 2.994184 6.741935 1.509207 3.977551 4.849172 6.428980 5.471483 0.000000 4.435815 4.523255 4.758646 3.365243 5.673982 3.582068 6.857476 7.636013 4.294801 1.547389 7.735815 8.282161 3.058617 3.294280 7.530052 2.070791 4.046529 4.929907 7.237277 6.271317 0.966912 0.000000 2.024856 3.190473 2.627821 2.627620 0.965872 4.820957 2.012357 5.184610 4.489770 4.530190 3.014268 3.441529 5.497726 5.395803 3.632960 5.420568 5.376086 5.974506 4.647115 4.249821 5.430887 5.982309 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:.2843,-.8663,.2967;.3292,.1783,-.6861;.0363,-.2709,1.5634;-.7965,-1.7311,-.0071;1.5499,-1.5641,.2536;-1.2177,1.132,-1.0087;2.7773,-.8171,.1592;2.6344,2.6401,-.391;-1.3568,.9591,1.871;-2.5012,-1.4678,-.8249;3.6271,-.2004,.0659;4.2578,-.6227,-.5392;-2.1615,1.3323,-.8329;-2.2142,1.4699,.1954;3.2954,.6815,-.3648;-2.6587,.4476,-1.0389;-2.1557,1.4864,1.6903;-1.9789,2.3687,2.0438;2.5912,1.8641,-.9665;1.6688,1.5593,-.9287;-3.1821,-.9465,-1.2843;-4.0059,-1.1075,-.8043;1.6066,-2.273,.9071; 1.1506241 0.5362182 0.4841719 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= 1.95D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018084333198 -784.018084333 1 7.814169766596e+02 -3.226172381315e+03 9.700404391844e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT118.500S Wed Jun 28 22:29:51 2023 -24.66421 -24.65364 -24.65345 -19.19617 -19.19569 -19.15446 -19.15320 -19.15271 -19.13906 -6.87062 -1.21193 -1.17120 -1.16454 -1.09990 -1.09747 -1.04181 -1.04138 -1.03692 -1.02500 -0.59990 -0.59651 -0.58524 -0.58509 -0.57913 -0.56094 -0.55774 -0.55582 -0.53858 -0.51184 -0.50976 -0.45611 -0.45185 -0.43963 -0.43233 -0.42582 -0.41690 -0.41597 -0.40770 -0.40280 -0.40033 -0.38351 -0.37461 -0.35351 -0.35216 -0.34938 -0.33963 -0.01009 0.01279 0.01884 0.02894 0.06274 0.06398 0.08000 0.09784 0.10109 0.11675 0.12200 0.13161 0.13669 0.14079 0.14833 0.15340 0.15701 0.15980 0.16797 0.17485 0.17774 0.18374 0.19107 0.19380 0.20147 0.20822 0.21290 0.21627 0.22243 0.22894 0.24347 0.25119 0.25362 0.26752 0.27170 0.27352 0.28580 0.28824 0.29229 0.29661 0.30471 0.31606 0.32807 0.33529 0.34431 0.35713 0.37845 0.37863 0.39719 0.40242 0.43267 0.44161 0.45424 0.45989 0.46998 0.48734 0.49157 0.50169 0.50859 0.51310 0.51570 0.52670 0.53563 0.54916 0.54994 0.56597 0.58843 0.61163 0.62620 0.64250 0.64930 0.66643 0.67283 0.76744 0.90150 0.91014 0.91911 0.93179 0.94442 0.95212 0.96545 0.98038 0.98569 1.00331 1.01339 1.01977 1.03089 1.04193 1.05667 1.07072 1.07511 1.08607 1.09726 1.17235 1.17828 1.19109 1.21062 1.24291 1.24551 1.25640 1.27952 1.29842 1.30757 1.33612 1.34553 1.35777 1.37165 1.37525 1.39069 1.39559 1.40365 1.41277 1.42724 1.43441 1.44042 1.45861 1.46213 1.48277 1.49612 1.51382 1.53600 1.57183 1.59025 1.60252 1.61964 1.62199 1.63935 1.65034 1.69984 1.72497 1.74015 1.76110 1.79951 1.81468 1.83080 1.85273 1.91029 1.94301 1.97829 1.99647 1.99699 2.00498 2.01809 2.05987 2.10264 2.13549 2.17101 2.17692 2.20901 2.22220 2.26114 2.28325 2.33611 2.36065 2.37536 2.40708 2.41182 2.55472 2.57980 2.62191 2.62581 2.64137 2.67005 2.68893 2.70601 2.73564 2.75165 2.77511 2.80243 2.86646 3.09423 3.11367 3.11707 3.12072 3.13168 3.14994 3.16539 3.18724 3.22108 3.25050 3.25795 3.27657 3.28476 3.28952 3.31458 3.32158 3.45774 3.48640 3.51036 3.64797 3.68062 3.69125 3.76799 3.79554 3.80033 3.80789 3.81417 3.82349 3.83111 3.83736 3.85337 3.85423 3.86287 3.88093 3.88850 3.90346 3.90581 3.94283 3.95646 4.08297 4.20201 4.22437 4.36339 4.64346 4.66549 4.94711 4.95030 4.95872 5.01048 5.08254 5.15410 5.25880 5.32748 5.34932 5.38326 5.52177 5.59508 5.60153 5.60967 5.63797 5.65763 5.72357 5.78142 6.29438 6.31997 6.38741 6.41559 6.46174 6.54640 6.58504 6.61075 6.63383 14.53305 49.83313 49.84217 49.87296 49.88175 49.89869 49.93182 66.81563 66.83011 66.84112 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 1.124866 -0.508875 -0.489072 -0.500123 -0.790240 0.374668 0.577217 0.341442 0.351790 0.344427 -0.608918 0.372938 -0.560591 0.507531 0.532995 0.508751 -0.660496 0.347607 -0.649940 0.353282 -0.638970 0.335258 0.334454 1.00000 3.7867 3.9210 1.3760 5.6219 -9.9910 -39.7083 -62.9447 -3.9647 -3.7344 3.8129 27.5570 -2.1603 -25.3967 -3.9647 -3.7344 3.8129 59.4198 34.2685 15.3189 15.0121 -27.4970 -15.6410 4.5667 8.3544 31.8076 -4.5694 -893.9027 -463.3946 -405.6093 10.3969 -74.3930 1.7084 33.9721 -20.9870 26.2778 -269.9430 -404.6074 -140.5670 32.5932 -9.3156 -48.5951 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ09 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF23 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0180843 RMSD=1.652e-09 Dipole=1.8089681,1.2621174,-0.1641502 Quadrupole=15.6856254,1.2712018,-16.9568272,-7.7073089,-9.2733991,0.932584 PG=C01 [X(B1F3H13O6)] 0 0.1486687416 -0.904969797 0.4237026045 0 0.1297119763 -0.1264880714 -0.7815701037 0 0.3107773835 -0.0164121903 1.5212568418 0 -1.1006410783 -1.5594270994 0.562589992 0 1.2348044756 -1.8532493286 0.316596179 0 -1.2705900136 1.0494977537 -1.0320464039 0 2.5103248908 -1.4269063416 -0.1980647809 0 2.8120457485 1.7832631067 -1.5688634185 0 -0.746845959 1.5225562624 1.7686536896 0 -2.8836688384 -1.111953303 0.0479632669 0 3.4030921107 -1.0427503292 -0.6061788915 0 3.7932002813 -1.7095632693 -1.1939335205 0 -2.0991542927 1.4818317171 -0.7349070597 0 -1.8821650287 1.8414170724 0.2152066558 0 3.1282945053 -0.2212544729 -1.1743308014 0 -2.7698844672 0.7027865588 -0.6102982569 0 -1.4676618674 2.1600395327 1.6171073004 0 -1.0689820183 3.0374023446 1.6944938998 0 2.5058697926 0.9315023224 -1.9094040959 0 1.5817575445 0.8486921233 -1.619065546 0 -3.5589315751 -0.5645364319 -0.3889311381 0 -4.2596839038 -0.4383163124 0.2652349778 0 1.3279216144 -2.4033770099 1.1050112086 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1487,-.905,.4237;.1297,-.1265,-.7816;.3108,-.0164,1.5213;-1.1006,-1.5594,.5626;1.2348,-1.8532,.3166;-1.2706,1.0495,-1.032;2.5103,-1.4269,-.1981;2.812,1.7833,-1.5689;-.7468,1.5226,1.7687;-2.8837,-1.112,.048;3.4031,-1.0428,-.6062;3.7932,-1.7096,-1.1939;-2.0992,1.4818,-.7349;-1.8822,1.8414,.2152;3.1283,-.2213,-1.1743;-2.7699,.7028,-.6103;-1.4677,2.16,1.6171;-1.069,3.0374,1.6945;2.5059,.9315,-1.9094;1.5818,.8487,-1.6191;-3.5589,-.5645,-.3889;-4.2597,-.4383,.2652;1.3279,-2.4034,1.105; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF23 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 690.7081954023 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) -0.0220557955 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.434948 0.000000 1.421422 2.312556 0.000000 1.417173 2.318156 2.300443 0.000000 1.445820 2.325705 2.383066 2.366675 0.000000 2.820185 1.845678 3.186886 3.062391 4.064699 0.000000 2.497285 2.774686 3.127870 3.692592 1.439999 4.596022 0.000000 4.276739 3.385542 4.363945 5.570080 4.389404 4.182643 3.503614 0.000000 2.916114 3.160908 1.883666 3.328420 4.175102 2.888254 4.814195 4.885970 0.000000 3.062531 3.277153 3.684466 1.908995 4.193269 2.905222 5.408779 6.590719 3.803607 0.000000 3.416271 3.403721 3.891242 4.681516 2.491966 5.138304 1.054119 3.043427 5.426105 6.321080 0.000000 4.067767 4.012146 4.729301 5.201692 2.974514 5.768934 1.648460 3.647338 6.311540 6.817626 0.970711 0.000000 3.477342 2.748948 3.625297 3.453952 4.831532 0.980675 5.476884 4.990614 2.845736 2.820651 6.055147 6.716811 0.000000 3.422046 2.985609 3.156944 3.506736 4.834908 1.599000 5.490601 5.022141 1.950338 3.123040 6.076762 6.841411 1.038798 0.000000 3.449543 3.025680 3.904684 4.763559 2.910597 4.580965 1.669904 2.067307 5.169018 6.199278 1.035937 1.630198 5.515416 5.593758 0.000000 3.488838 3.020710 3.814610 3.046252 4.840453 1.595608 5.708427 5.765780 3.228641 1.933788 6.415026 7.016705 1.035528 1.663125 5.996707 0.000000 3.664836 3.678786 2.812290 3.883445 5.010104 2.879263 5.655564 5.348670 0.974129 3.895283 6.238999 7.110024 2.527987 1.496215 5.880944 2.963226 0.000000 4.317393 4.192608 3.355522 4.734242 5.578934 3.380301 6.026879 5.223480 1.550493 4.818849 6.476124 7.383598 3.063175 2.068801 6.038719 3.695344 0.966799 0.000000 3.791097 2.835045 4.181675 5.032137 3.784908 3.878831 2.913897 0.967062 4.945464 6.087210 2.530035 3.023962 4.784198 4.959513 1.502196 5.438159 5.452939 5.495677 0.000000 3.049914 1.939281 3.496487 4.213540 3.341803 2.919041 2.838984 1.545818 4.165709 5.153945 2.814383 3.408209 3.838191 4.043367 1.932447 4.469417 4.635882 4.774573 0.972182 0.000000 3.810849 3.735257 4.350162 2.817515 5.013826 2.873188 6.133187 6.891571 4.113266 0.972893 6.981809 7.484181 2.537375 2.994184 6.741935 1.509207 3.977551 4.849172 6.428980 5.471483 0.000000 4.435815 4.523255 4.758646 3.365243 5.673982 3.582068 6.857476 7.636013 4.294801 1.547389 7.735815 8.282161 3.058617 3.294280 7.530052 2.070791 4.046529 4.929907 7.237277 6.271317 0.966912 0.000000 2.024856 3.190473 2.627821 2.627620 0.965872 4.820957 2.012357 5.184610 4.489770 4.530190 3.014268 3.441529 5.497726 5.395803 3.632960 5.420568 5.376086 5.974506 4.647115 4.249821 5.430887 5.982309 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:.2843,-.8663,.2967;.3292,.1783,-.6861;.0363,-.2709,1.5634;-.7965,-1.7311,-.0071;1.5499,-1.5641,.2536;-1.2177,1.132,-1.0087;2.7773,-.8171,.1592;2.6344,2.6401,-.391;-1.3568,.9591,1.871;-2.5012,-1.4678,-.8249;3.6271,-.2004,.0659;4.2578,-.6227,-.5392;-2.1615,1.3323,-.8329;-2.2142,1.4699,.1954;3.2954,.6815,-.3648;-2.6587,.4476,-1.0389;-2.1557,1.4864,1.6903;-1.9789,2.3687,2.0438;2.5912,1.8641,-.9665;1.6688,1.5593,-.9287;-3.1821,-.9465,-1.2843;-4.0059,-1.1075,-.8043;1.6066,-2.273,.9071; 1.1506241 0.5362182 0.4841719 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= 1.95D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018084333198 -784.018084333 1 7.814169766596e+02 -3.226172381315e+03 9.700404391844e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1533.300S Wed Jun 28 22:33:29 2023 -24.66421 -24.65364 -24.65345 -19.19617 -19.19569 -19.15446 -19.15320 -19.15271 -19.13906 -6.87062 -1.21193 -1.17120 -1.16454 -1.09990 -1.09747 -1.04181 -1.04138 -1.03692 -1.02500 -0.59990 -0.59651 -0.58524 -0.58509 -0.57913 -0.56094 -0.55774 -0.55582 -0.53858 -0.51184 -0.50976 -0.45611 -0.45185 -0.43963 -0.43233 -0.42582 -0.41690 -0.41597 -0.40770 -0.40280 -0.40033 -0.38351 -0.37461 -0.35351 -0.35216 -0.34938 -0.33963 -0.01009 0.01279 0.01884 0.02894 0.06274 0.06398 0.08000 0.09784 0.10109 0.11675 0.12200 0.13161 0.13669 0.14079 0.14833 0.15340 0.15701 0.15980 0.16797 0.17485 0.17774 0.18374 0.19107 0.19380 0.20147 0.20822 0.21290 0.21627 0.22243 0.22894 0.24347 0.25119 0.25362 0.26752 0.27170 0.27352 0.28580 0.28824 0.29229 0.29661 0.30471 0.31606 0.32807 0.33529 0.34431 0.35713 0.37845 0.37863 0.39719 0.40242 0.43267 0.44161 0.45424 0.45989 0.46998 0.48734 0.49157 0.50169 0.50859 0.51310 0.51570 0.52670 0.53563 0.54916 0.54994 0.56597 0.58843 0.61163 0.62620 0.64250 0.64930 0.66643 0.67283 0.76744 0.90150 0.91014 0.91911 0.93179 0.94442 0.95212 0.96545 0.98038 0.98569 1.00331 1.01339 1.01977 1.03089 1.04193 1.05667 1.07072 1.07511 1.08607 1.09726 1.17235 1.17828 1.19109 1.21062 1.24291 1.24551 1.25640 1.27952 1.29842 1.30757 1.33612 1.34553 1.35777 1.37165 1.37525 1.39069 1.39559 1.40365 1.41277 1.42724 1.43441 1.44042 1.45861 1.46213 1.48277 1.49612 1.51382 1.53600 1.57183 1.59025 1.60252 1.61964 1.62199 1.63935 1.65034 1.69984 1.72497 1.74015 1.76110 1.79951 1.81468 1.83080 1.85273 1.91029 1.94301 1.97829 1.99647 1.99699 2.00498 2.01809 2.05987 2.10264 2.13549 2.17101 2.17692 2.20901 2.22220 2.26114 2.28325 2.33611 2.36065 2.37536 2.40708 2.41182 2.55472 2.57980 2.62191 2.62581 2.64137 2.67005 2.68893 2.70601 2.73564 2.75165 2.77511 2.80243 2.86646 3.09423 3.11367 3.11707 3.12072 3.13168 3.14994 3.16539 3.18724 3.22108 3.25050 3.25795 3.27657 3.28476 3.28952 3.31458 3.32158 3.45774 3.48640 3.51036 3.64797 3.68062 3.69125 3.76799 3.79554 3.80033 3.80789 3.81417 3.82349 3.83111 3.83736 3.85337 3.85423 3.86287 3.88093 3.88850 3.90346 3.90581 3.94283 3.95646 4.08297 4.20201 4.22437 4.36339 4.64346 4.66549 4.94711 4.95030 4.95872 5.01048 5.08254 5.15410 5.25880 5.32748 5.34932 5.38326 5.52177 5.59508 5.60153 5.60967 5.63797 5.65763 5.72357 5.78142 6.29438 6.31997 6.38741 6.41559 6.46174 6.54640 6.58504 6.61075 6.63383 14.53305 49.83313 49.84217 49.87296 49.88175 49.89869 49.93182 66.81563 66.83011 66.84112 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 1.124866 -0.508875 -0.489072 -0.500123 -0.790240 0.374668 0.577217 0.341442 0.351790 0.344427 -0.608918 0.372938 -0.560591 0.507531 0.532995 0.508751 -0.660496 0.347607 -0.649940 0.353282 -0.638970 0.335258 0.334454 1.00000 3.7867 3.9210 1.3760 5.6219 -9.9910 -39.7083 -62.9447 -3.9647 -3.7344 3.8129 27.5570 -2.1603 -25.3967 -3.9647 -3.7344 3.8129 59.4198 34.2685 15.3189 15.0121 -27.4970 -15.6410 4.5667 8.3544 31.8076 -4.5694 -893.9027 -463.3946 -405.6093 10.3969 -74.3930 1.7084 33.9721 -20.9870 26.2778 -269.9430 -404.6074 -140.5670 32.5932 -9.3156 -48.5951 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ09 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/CONF23 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0180843 RMSD=1.652e-09 Dipole=1.8089681,1.2621174,-0.1641502 Quadrupole=15.6856254,1.2712018,-16.9568272,-7.7073089,-9.2733991,0.932584 PG=C01 [X(B1F3H13O6)] 0 0.1486687416 -0.904969797 0.4237026045 0 0.1297119763 -0.1264880714 -0.7815701037 0 0.3107773835 -0.0164121903 1.5212568418 0 -1.1006410783 -1.5594270994 0.562589992 0 1.2348044756 -1.8532493286 0.316596179 0 -1.2705900136 1.0494977537 -1.0320464039 0 2.5103248908 -1.4269063416 -0.1980647809 0 2.8120457485 1.7832631067 -1.5688634185 0 -0.746845959 1.5225562624 1.7686536896 0 -2.8836688384 -1.111953303 0.0479632669 0 3.4030921107 -1.0427503292 -0.6061788915 0 3.7932002813 -1.7095632693 -1.1939335205 0 -2.0991542927 1.4818317171 -0.7349070597 0 -1.8821650287 1.8414170724 0.2152066558 0 3.1282945053 -0.2212544729 -1.1743308014 0 -2.7698844672 0.7027865588 -0.6102982569 0 -1.4676618674 2.1600395327 1.6171073004 0 -1.0689820183 3.0374023446 1.6944938998 0 2.5058697926 0.9315023224 -1.9094040959 0 1.5817575445 0.8486921233 -1.619065546 0 -3.5589315751 -0.5645364319 -0.3889311381 0 -4.2596839038 -0.4383163124 0.2652349778 0 1.3279216144 -2.4033770099 1.1050112086 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1487,-.905,.4237;.1297,-.1265,-.7816;.3108,-.0164,1.5213;-1.1006,-1.5594,.5626;1.2348,-1.8532,.3166;-1.2706,1.0495,-1.032;2.5103,-1.4269,-.1981;2.812,1.7833,-1.5689;-.7468,1.5226,1.7687;-2.8837,-1.112,.048;3.4031,-1.0428,-.6062;3.7932,-1.7096,-1.1939;-2.0992,1.4818,-.7349;-1.8822,1.8414,.2152;3.1283,-.2213,-1.1743;-2.7699,.7028,-.6103;-1.4677,2.16,1.6171;-1.069,3.0374,1.6945;2.5059,.9315,-1.9094;1.5818,.8487,-1.6191;-3.5589,-.5645,-.3889;-4.2597,-.4383,.2652;1.3279,-2.4034,1.105; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF23 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 507 A 507 723 567 46 46 690.7081954023 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) -0.0220557955 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.434948 0.000000 1.421422 2.312556 0.000000 1.417173 2.318156 2.300443 0.000000 1.445820 2.325705 2.383066 2.366675 0.000000 2.820185 1.845678 3.186886 3.062391 4.064699 0.000000 2.497285 2.774686 3.127870 3.692592 1.439999 4.596022 0.000000 4.276739 3.385542 4.363945 5.570080 4.389404 4.182643 3.503614 0.000000 2.916114 3.160908 1.883666 3.328420 4.175102 2.888254 4.814195 4.885970 0.000000 3.062531 3.277153 3.684466 1.908995 4.193269 2.905222 5.408779 6.590719 3.803607 0.000000 3.416271 3.403721 3.891242 4.681516 2.491966 5.138304 1.054119 3.043427 5.426105 6.321080 0.000000 4.067767 4.012146 4.729301 5.201692 2.974514 5.768934 1.648460 3.647338 6.311540 6.817626 0.970711 0.000000 3.477342 2.748948 3.625297 3.453952 4.831532 0.980675 5.476884 4.990614 2.845736 2.820651 6.055147 6.716811 0.000000 3.422046 2.985609 3.156944 3.506736 4.834908 1.599000 5.490601 5.022141 1.950338 3.123040 6.076762 6.841411 1.038798 0.000000 3.449543 3.025680 3.904684 4.763559 2.910597 4.580965 1.669904 2.067307 5.169018 6.199278 1.035937 1.630198 5.515416 5.593758 0.000000 3.488838 3.020710 3.814610 3.046252 4.840453 1.595608 5.708427 5.765780 3.228641 1.933788 6.415026 7.016705 1.035528 1.663125 5.996707 0.000000 3.664836 3.678786 2.812290 3.883445 5.010104 2.879263 5.655564 5.348670 0.974129 3.895283 6.238999 7.110024 2.527987 1.496215 5.880944 2.963226 0.000000 4.317393 4.192608 3.355522 4.734242 5.578934 3.380301 6.026879 5.223480 1.550493 4.818849 6.476124 7.383598 3.063175 2.068801 6.038719 3.695344 0.966799 0.000000 3.791097 2.835045 4.181675 5.032137 3.784908 3.878831 2.913897 0.967062 4.945464 6.087210 2.530035 3.023962 4.784198 4.959513 1.502196 5.438159 5.452939 5.495677 0.000000 3.049914 1.939281 3.496487 4.213540 3.341803 2.919041 2.838984 1.545818 4.165709 5.153945 2.814383 3.408209 3.838191 4.043367 1.932447 4.469417 4.635882 4.774573 0.972182 0.000000 3.810849 3.735257 4.350162 2.817515 5.013826 2.873188 6.133187 6.891571 4.113266 0.972893 6.981809 7.484181 2.537375 2.994184 6.741935 1.509207 3.977551 4.849172 6.428980 5.471483 0.000000 4.435815 4.523255 4.758646 3.365243 5.673982 3.582068 6.857476 7.636013 4.294801 1.547389 7.735815 8.282161 3.058617 3.294280 7.530052 2.070791 4.046529 4.929907 7.237277 6.271317 0.966912 0.000000 2.024856 3.190473 2.627821 2.627620 0.965872 4.820957 2.012357 5.184610 4.489770 4.530190 3.014268 3.441529 5.497726 5.395803 3.632960 5.420568 5.376086 5.974506 4.647115 4.249821 5.430887 5.982309 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:.2843,-.8663,.2967;.3292,.1783,-.6861;.0363,-.2709,1.5634;-.7965,-1.7311,-.0071;1.5499,-1.5641,.2536;-1.2177,1.132,-1.0087;2.7773,-.8171,.1592;2.6344,2.6401,-.391;-1.3568,.9591,1.871;-2.5012,-1.4678,-.8249;3.6271,-.2004,.0659;4.2578,-.6227,-.5392;-2.1615,1.3323,-.8329;-2.2142,1.4699,.1954;3.2954,.6815,-.3648;-2.6587,.4476,-1.0389;-2.1557,1.4864,1.6903;-1.9789,2.3687,2.0438;2.5912,1.8641,-.9665;1.6688,1.5593,-.9287;-3.1821,-.9465,-1.2843;-4.0059,-1.1075,-.8043;1.6066,-2.273,.9071; 1.1506241 0.5362182 0.4841719 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 507 RedAO= T EigKep= 5.68D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 567 567 567 567 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.022987747689 -784.056354305885 -0.033366558195 -784.056498372336 -0.000144066452 -784.056642004775 -0.000143632438 -784.056649287009 -0.000007282234 -784.056650077145 -0.000000790136 -784.056650097032 -0.000000019887 -784.056650104529 -0.000000007497 -784.056650104586 -0.000000000057 -784.056650105 9 7.813009074834e+02 -3.226397975631e+03 9.703435369054e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414924614 LenY= 1414602558 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT2210.300S Wed Jun 28 22:38:06 2023 -24.66238 -24.65179 -24.65167 -19.19563 -19.19515 -19.15428 -19.15288 -19.15242 -19.13741 -6.86049 -1.20832 -1.16839 -1.16163 -1.09875 -1.09636 -1.04063 -1.04022 -1.03570 -1.02250 -0.59714 -0.59511 -0.58410 -0.58387 -0.57746 -0.55956 -0.55632 -0.55422 -0.53574 -0.50899 -0.50685 -0.45557 -0.45116 -0.43864 -0.43181 -0.42477 -0.41668 -0.41560 -0.40768 -0.40208 -0.39973 -0.38281 -0.37358 -0.35373 -0.35237 -0.34952 -0.33920 -0.01088 0.01244 0.01814 0.02789 0.06082 0.06254 0.07869 0.09569 0.09804 0.11352 0.11982 0.12945 0.13286 0.13842 0.14334 0.15034 0.15426 0.15757 0.16539 0.17107 0.17381 0.17758 0.18623 0.19130 0.19804 0.20378 0.20804 0.21137 0.21895 0.22429 0.23870 0.24093 0.24401 0.25412 0.26585 0.27131 0.27525 0.28210 0.28598 0.28986 0.29247 0.30485 0.31820 0.32585 0.33121 0.34363 0.35429 0.36881 0.37253 0.38681 0.39668 0.41138 0.41439 0.42535 0.44661 0.45691 0.46731 0.47215 0.47676 0.48123 0.49430 0.49703 0.50591 0.51822 0.51962 0.52515 0.53603 0.54039 0.54990 0.56361 0.57341 0.60154 0.60502 0.61525 0.63256 0.63592 0.64097 0.65717 0.66749 0.67033 0.68270 0.70266 0.71237 0.72158 0.73008 0.74082 0.77671 0.79192 0.79969 0.80422 0.80931 0.81890 0.82286 0.83288 0.83872 0.85105 0.86738 0.87626 0.89739 0.90158 0.91221 0.91871 0.93464 0.94744 0.96369 0.97146 0.97912 0.98361 1.00003 1.00228 1.01270 1.02136 1.03115 1.04118 1.04635 1.05157 1.05578 1.07248 1.08357 1.10399 1.11623 1.12389 1.13169 1.14096 1.14631 1.15845 1.16858 1.17459 1.18301 1.19108 1.20464 1.22170 1.23695 1.23833 1.24968 1.25916 1.26521 1.28054 1.28278 1.30709 1.31287 1.31646 1.32583 1.33456 1.35304 1.35500 1.36263 1.38726 1.38851 1.40336 1.41369 1.42218 1.43138 1.45254 1.45537 1.46952 1.47774 1.48814 1.50402 1.51937 1.52629 1.54267 1.54559 1.55533 1.57047 1.58835 1.60509 1.61235 1.61724 1.62737 1.63935 1.64856 1.65154 1.67357 1.69326 1.70279 1.72656 1.74560 1.75141 1.76874 1.79439 1.80341 1.81682 1.83906 1.85400 1.90526 1.91829 1.92601 1.95207 1.97947 2.00530 2.03078 2.06011 2.13575 2.14377 2.22014 2.22461 2.25560 2.26561 2.28689 2.30322 2.31288 2.33004 2.35332 2.49073 2.55292 2.59557 2.65848 2.68408 2.70058 2.73155 2.74009 2.75049 2.75443 2.77191 2.77654 2.79508 2.83025 2.84824 2.89401 2.92659 2.93705 2.96707 3.02139 3.03804 3.12070 3.12899 3.14522 3.15667 3.16622 3.20104 3.23841 3.25293 3.27984 3.28268 3.29202 3.32525 3.34767 3.35143 3.36257 3.37321 3.39164 3.40500 3.41330 3.42160 3.44837 3.45855 3.47212 3.48709 3.49453 3.51953 3.52559 3.55279 3.55939 3.60429 3.69571 3.70693 3.72377 3.72990 3.78445 3.84997 3.88449 3.91212 4.00181 4.00974 4.01410 4.04324 4.05401 4.08829 4.10421 4.11925 4.12121 4.12692 4.13957 4.16794 4.22970 4.26105 4.27954 4.30284 4.31430 4.33262 4.35437 4.38037 4.52711 4.56988 4.59592 4.60504 4.62768 4.65378 4.66800 4.67759 4.69281 4.72715 4.73230 4.75297 4.76188 4.78021 4.79487 4.81194 4.81366 4.83418 4.84331 4.88970 4.90187 4.92727 4.95377 4.96134 4.97286 4.99138 5.03161 5.04314 5.04989 5.07419 5.08697 5.09230 5.09394 5.10956 5.12291 5.14414 5.14845 5.14947 5.18048 5.19336 5.20911 5.21717 5.24199 5.26247 5.26950 5.27368 5.28068 5.29824 5.32332 5.35629 5.36757 5.39304 5.39681 5.41238 5.41779 5.43520 5.45785 5.47522 5.48860 5.52693 5.56263 5.57426 5.58181 5.59997 5.60674 5.61925 5.62794 5.63640 5.68734 5.70536 5.73734 5.73766 5.74086 5.78115 5.82440 5.84436 5.90831 5.92680 5.94787 6.16456 6.39574 6.43605 6.48640 6.53529 6.55829 6.59513 6.64416 6.64578 6.64975 6.65471 6.67384 6.69201 6.69782 6.70301 6.72352 6.73986 6.77615 6.79646 6.80752 6.85145 6.87103 6.92391 6.94009 6.96700 6.97744 6.99348 7.00477 7.03048 7.04617 7.06242 7.08603 7.11088 7.13677 7.15154 7.20277 7.31640 7.35185 7.36807 7.44806 7.44839 7.66784 8.03909 8.06299 14.35384 14.36209 14.36932 14.38417 14.38488 14.38978 14.39306 14.39652 14.39924 14.40407 14.41101 14.43721 14.44445 14.45052 14.45512 14.45737 14.47217 14.54006 14.65494 14.65972 14.66703 14.67092 14.80926 14.82519 14.90647 14.94103 14.97227 15.04409 15.04569 15.04584 16.00760 19.33457 19.34296 19.34932 19.37671 19.38256 19.39449 19.40818 19.42022 19.50375 19.52110 19.55529 19.58452 19.59166 19.62889 19.65088 49.95206 49.95666 50.00245 50.03190 50.04337 50.16376 66.97766 67.04960 67.06994 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 1.468609 -0.533990 -0.552884 -0.536007 -1.054829 0.379844 0.716011 0.306792 0.408014 0.417900 -0.719877 0.323148 -0.673797 0.624033 0.658228 0.623960 -0.732347 0.309810 -0.739150 0.427031 -0.723003 0.296949 0.305555 1.00000 3.7303 3.9539 1.1913 5.5649 -8.8962 -39.5823 -62.1032 -4.0061 -3.5464 3.6111 27.9644 -2.7217 -25.2427 -4.0061 -3.5464 3.6111 59.3270 34.2915 14.1782 14.7570 -25.3540 -16.2648 3.9098 8.3773 30.9108 -5.0861 -876.9757 -463.2322 -402.6718 9.7566 -71.9987 0.8832 32.7939 -19.6136 25.2506 -268.0624 -396.1420 -139.4725 31.6486 -9.7738 -47.1873 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ09 LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF23water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0566501 RMSD=6.950e-09 Dipole=1.7726051,1.2639314,-0.2320415 Quadrupole=16.0005251,0.8507969,-16.851322,-7.8750683,-9.171316,0.9109958 PG=C01 [X(B1F3H13O6)] 0 0.1486687416 -0.904969797 0.4237026045 0 0.1297119763 -0.1264880714 -0.7815701037 0 0.3107773835 -0.0164121903 1.5212568418 0 -1.1006410783 -1.5594270994 0.562589992 0 1.2348044756 -1.8532493286 0.316596179 0 -1.2705900136 1.0494977537 -1.0320464039 0 2.5103248908 -1.4269063416 -0.1980647809 0 2.8120457485 1.7832631067 -1.5688634185 0 -0.746845959 1.5225562624 1.7686536896 0 -2.8836688384 -1.111953303 0.0479632669 0 3.4030921107 -1.0427503292 -0.6061788915 0 3.7932002813 -1.7095632693 -1.1939335205 0 -2.0991542927 1.4818317171 -0.7349070597 0 -1.8821650287 1.8414170724 0.2152066558 0 3.1282945053 -0.2212544729 -1.1743308014 0 -2.7698844672 0.7027865588 -0.6102982569 0 -1.4676618674 2.1600395327 1.6171073004 0 -1.0689820183 3.0374023446 1.6944938998 0 2.5058697926 0.9315023224 -1.9094040959 0 1.5817575445 0.8486921233 -1.619065546 0 -3.5589315751 -0.5645364319 -0.3889311381 0 -4.2596839038 -0.4383163124 0.2652349778 0 1.3279216144 -2.4033770099 1.1050112086