Gaussian 16 GINC-BELVIS27 LAMSABHI Optimization 6Agua-BF3 CONF44 water EM64L-G16RevC.01 12-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 0 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.1061,.2865,-.0609;.1833,.9553,.7534;1.3959,1.0531,-1.182;2.2534,.0136,.6729;.5462,-1.0218,-.5267;.4171,-1.7398,.2064;-.2837,-1.0025,-1.1593;-3.1667,1.7712,.0973;-2.0284,1.9038,-1.7799;.1639,-.5476,3.406;-1.4297,-1.0135,-2.0523;-1.5808,-.0648,-2.3138;.2609,-2.7511,1.2766;.9887,-3.3777,1.1898;-1.1562,-1.4592,-2.8625;.4482,-2.2532,2.1103;-1.7443,1.5487,-2.6512;-.8288,1.8349,-2.7377;-2.4533,2.374,-.139;-1.6829,2.0105,.3127;.814,-1.2573,3.4543;1.6361,-.8354,3.1816; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4237505/Gau-30393.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4237505/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CONF4 #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 6Agua-BF3 CONF44 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (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 1 1 1 1 5 5 6 7 8 9 9 10 11 11 12 13 13 16 17 19 21 2 3 4 5 6 7 13 11 19 17 19 21 12 15 17 14 16 21 18 20 22 1.4007 1.3888 1.389 1.4974 1.0342 1.0437 1.4807 1.4529 0.9634 0.9828 1.7591 0.9637 0.9956 0.9643 1.6565 0.9643 0.989 1.7123 0.9631 0.9642 0.9635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 12 8 8 9 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 18 9 20 20 16 22 22 110.0731 109.3206 110.5913 111.2594 108.0114 107.5516 115.6445 118.0185 110.0677 105.896 107.2288 105.2396 107.4024 104.2075 105.0687 101.5302 104.3028 102.3516 103.9111 103.9332 98.2381 104.1708 103.823 102.4002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 17 11 13 5 5 17 11 13 6 7 9 12 16 6 7 9 12 16 13 11 19 17 21 13 11 19 17 21 8 8 1 1 1 8 8 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 180.3924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.4864 174.4295 175.3535 174.2543 181.6052 180.6654 183.5423 180.7172 180.1936 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 14 14 12 12 18 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 21 21 21 21 19 19 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 10 22 10 22 8 20 8 20 -68.0786 65.2841 171.4113 -55.226 51.2305 -175.4068 8.0579 120.0826 144.2987 -103.6767 -102.5846 8.2635 120.4252 -128.7267 -67.8666 39.1856 179.3052 -73.6427 57.7869 -49.3806 169.5441 62.3766 -50.2926 55.6454 -155.0718 -49.1338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 302 A 292 A 456 302 662.0685640165 22 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= 292 RedAO= T EigKep= 2.20D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 36 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00233 0.00284 0.00417 0.00604 0.00723 0.01058 0.01223 0.01673 0.02005 0.02254 0.02416 0.02799 0.03013 0.03309 0.04154 0.04648 0.04963 0.05508 0.05820 0.06728 0.06996 0.07364 0.07640 0.08310 0.09110 0.09565 0.09990 0.10386 0.11616 0.12106 0.12644 0.13249 0.14374 0.14693 0.15916 0.16626 0.19664 0.23812 0.24687 0.25536 0.26716 0.31536 0.39547 0.40833 0.42391 0.46119 0.47474 0.49424 0.49515 0.51480 0.54548 0.54582 0.54667 0.54787 0.54821 0.55271 0.58729 0.69247 1.44753 -1.83955061e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 2.67104 2.64219 2.65748 2.82379 1.93988 1.94583 2.89774 2.87228 1.82472 1.85622 3.43232 1.82510 1.87057 1.82563 3.30241 1.82568 1.86496 3.33673 1.82979 1.83586 1.83478 1.92470 1.90322 1.92641 1.93447 1.89086 1.88386 2.00618 2.01861 1.91856 1.80490 1.92529 1.84509 1.93582 1.78735 1.84566 1.74676 1.80422 1.66518 1.90454 1.82948 1.65115 1.93621 1.82888 1.67396 3.12500 3.12065 2.95193 2.95250 2.92981 3.21060 3.11555 3.16622 3.15685 3.17736 -1.05850 1.20733 3.11571 -0.90164 1.01995 -2.99740 0.24256 2.20466 2.54706 -1.77403 -2.27908 -0.32394 1.69856 -2.62948 -1.32506 0.48821 2.96207 -1.50784 1.73057 -0.12999 -2.56435 1.85828 -0.81653 1.03495 -2.49821 -0.64673 0.00010 -0.00001 -0.00002 0.00003 0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00000 0.00002 0.00004 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00003 -0.00000 0.00002 0.00003 0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 0.00004 -0.00001 0.00000 0.00003 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00010 0.00003 0.00004 -0.00003 0.00017 0.00024 0.00002 -0.00000 -0.00010 0.00003 0.00005 0.00001 -0.00026 -0.00000 0.00004 -0.00046 -0.00000 -0.00001 0.00003 -0.00000 0.00002 -0.00000 0.00002 0.00004 -0.00007 -0.00016 0.00000 -0.00033 -0.00027 0.00009 -0.00003 -0.00060 0.00016 0.00008 -0.00025 0.00014 0.00039 -0.00031 0.00001 0.00020 0.00017 0.00001 -0.00020 0.00032 0.00009 -0.00003 0.00035 0.00027 0.00036 -0.00006 0.00007 0.00022 -0.00032 0.00022 -0.00043 0.00020 -0.00045 0.00020 -0.00046 0.00056 0.00041 0.00006 -0.00009 -0.00027 -0.00040 0.00006 -0.00007 -0.00031 -0.00010 -0.00039 -0.00018 0.00001 0.00003 -0.00046 -0.00045 -0.00008 -0.00004 -0.00046 -0.00041 0.00017 -0.00006 -0.00009 0.00008 0.00003 -0.00007 -0.00000 0.00025 0.00001 -0.00002 0.00001 0.00001 0.00003 0.00001 -0.00004 0.00000 0.00001 -0.00012 -0.00002 -0.00001 -0.00000 -0.00006 -0.00002 -0.00006 0.00012 0.00001 0.00001 0.00008 0.00010 -0.00001 -0.00005 0.00004 -0.00005 -0.00020 -0.00005 -0.00001 -0.00012 0.00013 0.00006 -0.00017 -0.00000 0.00000 0.00059 0.00006 -0.00004 -0.00014 0.00009 0.00004 -0.00035 -0.00001 0.00006 -0.00004 -0.00043 0.00004 -0.00005 -0.00013 0.00004 -0.00003 0.00014 -0.00019 -0.00002 -0.00022 -0.00030 0.00001 -0.00006 0.00017 0.00007 0.00003 -0.00007 -0.00013 -0.00001 -0.00007 0.00005 -0.00003 -0.00016 -0.00026 -0.00040 0.00021 0.00022 0.00013 0.00014 0.00019 -0.00005 0.00001 0.00011 0.00007 -0.00010 0.00017 0.00050 0.00003 -0.00002 -0.00009 0.00004 0.00008 0.00002 -0.00030 0.00000 0.00005 -0.00058 -0.00002 -0.00003 0.00003 -0.00006 -0.00001 -0.00006 0.00014 0.00006 -0.00006 -0.00009 0.00010 -0.00033 -0.00032 0.00013 -0.00009 -0.00080 0.00011 0.00008 -0.00036 0.00028 0.00045 -0.00049 0.00001 0.00020 0.00076 0.00008 -0.00024 0.00018 0.00018 0.00001 -0.00000 0.00027 0.00042 -0.00010 -0.00036 0.00025 -0.00037 0.00009 -0.00039 0.00017 -0.00031 0.00001 -0.00048 0.00033 0.00010 0.00007 -0.00016 -0.00010 -0.00033 0.00009 -0.00015 -0.00044 -0.00011 -0.00046 -0.00013 -0.00001 -0.00013 -0.00073 -0.00085 0.00013 0.00018 -0.00033 -0.00028 2.67122 2.64214 2.65750 2.82389 1.93994 1.94573 2.89791 2.87278 1.82476 1.85619 3.43223 1.82513 1.87065 1.82565 3.30211 1.82568 1.86501 3.33615 1.82977 1.83583 1.83480 1.92464 1.90321 1.92635 1.93461 1.89091 1.88379 2.00609 2.01871 1.91822 1.80458 1.92542 1.84501 1.93502 1.78746 1.84573 1.74640 1.80450 1.66563 1.90405 1.82949 1.65135 1.93697 1.82896 1.67372 3.12518 3.12083 2.95194 2.95250 2.93008 3.21101 3.11545 3.16586 3.15711 3.17699 -1.05841 1.20694 3.11588 -0.90196 1.01996 -2.99788 0.24289 2.20477 2.54713 -1.77418 -2.27918 -0.32427 1.69865 -2.62962 -1.32550 0.48811 2.96161 -1.50797 1.73056 -0.13012 -2.56507 1.85743 -0.81640 1.03513 -2.49854 -0.64701 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000020 0.001189 0.000460 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.118455e-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 1 1 1 1 5 5 6 7 8 9 9 10 11 11 12 13 13 16 17 19 21 2 3 4 5 6 7 13 11 19 17 19 21 12 15 17 14 16 21 18 20 22 1.4135 1.3982 1.4063 1.4943 1.0265 1.0297 1.5334 1.5199 0.9656 0.9823 1.8163 0.9658 0.9899 0.9661 1.7476 0.9661 0.9869 1.7657 0.9683 0.9715 0.9709 -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|-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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 12 8 8 9 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 18 9 20 20 16 22 22 110.2772 109.0465 110.3751 110.8371 108.3382 107.937 114.9456 115.6579 109.9252 103.4131 110.3113 105.7161 110.9145 102.4076 105.7484 100.0821 103.3742 95.4078 109.1219 104.8216 94.604 110.9368 104.7873 95.9109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 A32 A33 5 5 17 11 13 5 5 17 11 6 7 9 12 16 6 7 9 12 13 11 19 17 21 13 11 19 17 8 8 1 1 1 8 8 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 179.0495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.8003 169.1332 169.1656 167.8658 183.9537 178.5077 181.4109 180.8744 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 14 14 12 12 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 21 21 21 21 19 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 10 22 10 22 8 20 8 -60.6476 69.1752 178.5168 -51.6604 58.4386 -171.7387 13.8976 126.3177 145.9355 -101.6443 -130.5817 -18.5602 97.3205 -150.658 -75.9206 27.9725 169.7141 -86.3929 99.1545 -7.4479 -146.9262 106.4715 -46.7839 59.2984 -143.1372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0202158228 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.1061,.2865,-.0609;.1833,.9553,.7534;1.3959,1.0531,-1.182;2.2534,.0136,.6729;.5462,-1.0218,-.5267;.4171,-1.7398,.2064;-.2837,-1.0025,-1.1593;-3.1666,1.7712,.0973;-2.0284,1.9038,-1.7799;.1639,-.5476,3.406;-1.4297,-1.0135,-2.0523;-1.5807,-.0648,-2.3138;.2608,-2.7511,1.2766;.9887,-3.3777,1.1898;-1.1562,-1.4592,-2.8625;.4482,-2.2532,2.1103;-1.7443,1.5487,-2.6512;-.8288,1.8349,-2.7377;-2.4533,2.374,-.139;-1.6829,2.0105,.3127;.814,-1.2573,3.4543;1.6361,-.8354,3.1815; 0.000000 1.400697 0.000000 1.388763 2.286023 0.000000 1.388959 2.275636 2.292749 0.000000 1.497357 2.383128 2.335960 2.329302 0.000000 2.156877 2.759987 3.268984 2.581537 1.034223 0.000000 2.190811 2.776627 2.654675 3.290359 1.043702 1.702848 0.000000 4.526133 3.509766 4.792609 5.726906 4.687820 5.018195 4.193334 0.000000 3.923810 3.494204 3.578719 5.284270 4.093738 4.816846 3.446183 2.199344 0.000000 3.688184 3.048792 5.012988 3.485803 3.979576 3.423889 4.609661 5.236089 6.140800 0.000000 3.476522 3.788154 3.607286 4.695452 2.496379 3.006623 1.452917 3.923291 2.990546 5.705205 0.000000 3.523949 3.682422 3.375086 4.860794 2.938280 3.626021 1.973448 3.420404 2.088276 5.999353 0.995574 0.000000 3.424959 3.743946 4.669619 3.461005 2.514713 1.480702 3.047536 5.795661 6.020911 3.065814 4.118087 4.847486 0.000000 3.873495 4.428705 5.042145 3.656155 2.948256 1.994088 3.574687 6.706047 6.768771 3.687937 4.684990 5.463687 0.964282 0.000000 4.001841 4.549616 3.955931 5.127772 2.923281 3.460025 1.967414 4.820531 3.639047 6.470476 0.964273 1.557459 4.561646 4.970099 0.000000 3.405409 3.493642 4.761219 3.234692 2.911992 1.972181 3.576318 5.771914 6.208728 2.160686 4.731877 5.336473 0.989024 1.550447 5.285165 0.000000 4.053142 3.957198 3.502155 5.421084 4.045700 4.863316 3.296685 3.102694 0.982804 6.687692 2.650029 1.656547 6.159273 6.818490 3.072181 6.475610 0.000000 3.647887 3.739810 2.825040 4.944671 3.865258 4.795690 3.292375 3.675120 1.536568 6.663838 2.990713 2.086660 6.191408 6.774930 3.312748 6.468892 0.963058 0.000000 4.127156 3.124267 4.201082 5.327660 4.547426 5.028127 4.141171 0.963351 1.759051 5.287011 4.022888 3.382125 5.969706 6.833354 4.877838 5.906699 2.737676 3.111701 0.000000 3.300097 2.188744 3.553885 4.428559 3.855992 4.299572 3.633610 1.518241 2.123675 4.418469 3.847344 3.349005 5.232616 6.077751 4.732682 5.094313 3.000311 3.172598 0.964202 0.000000 3.850380 3.547995 5.212732 3.379866 3.996973 3.307515 4.749250 6.023879 6.743124 0.963679 5.951192 6.358285 2.698163 3.107160 6.620005 1.712294 7.190017 7.113517 6.064152 5.175229 0.000000 3.471709 3.348558 4.760753 2.719373 3.869582 3.340025 4.749365 6.274825 6.748954 1.516819 6.068296 6.414081 3.031574 3.293844 6.687039 2.137496 7.150675 6.945784 6.168446 5.229271 0.963521 0.000000 BF3H12O6 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3776,-.2073,1.0516;.1519,-1.2453,.1386;-.6566,-.1532,1.9769;1.6025,-.4031,1.6764;.4366,1.1117,.3454;1.2529,1.2517,-.2739;-.4306,1.457,-.1215;-2.3891,-1.5718,-2.2605;-3.2113,-.5435,-.4987;2.7718,-1.6118,-1.3769;-1.6227,1.9757,-.7703;-2.3638,1.3651,-.5074;2.442,1.4269,-1.1387;3.0611,1.9954,-.6661;-1.8301,2.8202,-.3536;2.8685,.5347,-1.1487;-3.5025,.2646,-.0211;-3.2538,.102,.895;-2.5071,-1.9036,-1.3638;-1.6218,-1.8657,-.9838;3.4896,-1.058,-1.0501;3.4918,-1.2208,-.1004; 1.0449540 0.5062746 0.4937787 -24.64484 -24.64407 -24.64355 -19.15097 -19.14193 -19.13819 -19.13733 -19.13584 -19.12771 -6.85989 -1.20561 -1.16016 -1.15849 -1.05618 -1.03690 -1.03273 -1.02554 -1.01689 -1.00814 -0.58806 -0.57619 -0.54455 -0.54335 -0.54296 -0.54226 -0.53475 -0.53020 -0.50763 -0.49816 -0.44423 -0.43066 -0.42449 -0.41975 -0.41423 -0.40833 -0.40113 -0.39841 -0.39226 -0.38447 -0.37107 -0.35685 -0.34300 -0.33662 -0.33420 -0.33149 -0.32546 -0.00754 0.01311 0.02629 0.02992 0.06618 0.07331 0.08018 0.09256 0.11673 0.11814 0.12235 0.13179 0.14174 0.14463 0.15534 0.15790 0.16358 0.16803 0.17141 0.17887 0.18063 0.18355 0.19253 0.20717 0.20997 0.21776 0.22619 0.24144 0.24695 0.25263 0.25646 0.26319 0.26758 0.27590 0.27784 0.28691 0.29131 0.29615 0.30120 0.31275 0.31530 0.32743 0.33634 0.34407 0.35518 0.35903 0.37778 0.38394 0.40398 0.41207 0.42129 0.44168 0.46569 0.48332 0.49206 0.49683 0.51431 0.51967 0.52405 0.53430 0.54480 0.55830 0.57463 0.58378 0.58750 0.60802 0.61973 0.63941 0.67118 0.68158 0.70343 0.76679 0.91734 0.93533 0.94341 0.95379 0.96517 0.96855 0.97627 0.98238 0.99415 1.00987 1.01142 1.02006 1.03487 1.05581 1.08186 1.08750 1.09864 1.11588 1.12194 1.19563 1.20082 1.21545 1.23417 1.27461 1.28638 1.29679 1.30565 1.30961 1.32151 1.33080 1.35311 1.36323 1.36632 1.38232 1.38676 1.39809 1.40967 1.41423 1.41947 1.44130 1.44790 1.45699 1.48927 1.49475 1.51874 1.53199 1.54600 1.57078 1.59457 1.60743 1.63519 1.64123 1.66467 1.67922 1.68262 1.71537 1.73157 1.76882 1.80285 1.82696 1.90364 1.95523 1.97120 1.98917 2.00175 2.00532 2.01904 2.05575 2.07122 2.08279 2.12711 2.14943 2.27691 2.30254 2.32003 2.34402 2.35700 2.38386 2.42026 2.44281 2.60062 2.61589 2.62998 2.65692 2.67234 2.68161 2.70540 2.75041 2.78525 2.82753 2.84090 2.90205 3.06737 3.07732 3.09386 3.11349 3.12756 3.13202 3.15730 3.16462 3.17426 3.20122 3.23463 3.25404 3.29686 3.30193 3.31360 3.32047 3.33698 3.48281 3.56769 3.65146 3.69226 3.70289 3.71974 3.77792 3.80196 3.80414 3.80665 3.83166 3.83271 3.84179 3.86865 3.88134 3.89838 3.90221 3.91318 3.91740 3.93965 3.96605 3.98373 4.10103 4.25918 4.28143 4.40314 4.65028 4.66348 4.98546 4.99155 5.00052 5.00634 5.01793 5.08025 5.35114 5.38140 5.38449 5.39061 5.42088 5.58997 5.59063 5.61190 5.65347 5.66641 5.67504 5.84839 6.29968 6.32902 6.34261 6.37282 6.42373 6.44405 6.47426 6.60304 6.61259 14.56865 49.86324 49.88021 49.89219 49.91001 49.93898 49.96151 66.83318 66.83562 66.85466 1-A. 1.9883 2.6662 -3.1306 4.5675 -64.9963 -53.8784 -68.2419 -2.6236 0.6694 6.7095 -2.6241 8.4938 -5.8697 -2.6236 0.6694 6.7095 63.1570 38.8198 -23.5735 17.4041 29.0204 26.2203 -25.1255 -17.8722 7.1457 -1.6326 -2062.1217 -526.4958 -511.9468 60.6736 49.7480 -81.2760 -1.4197 40.3408 48.9568 -358.3017 -389.0555 -198.7890 -12.9582 -19.2965 6.3881 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.814,.3478,.0414;-.2356,.8573,.8392;1.044,1.1889,-1.0516;1.9717,.2246,.8301;.4627,-1.0094,-.4757;.2955,-1.7184,.2477;-.2914,-1.0383,-1.1762;-3.2733,1.7274,-.0009;-1.8677,1.9395,-1.8339;.7949,-.6823,3.7985;-1.4028,-1.0317,-2.213;-1.4758,-.0774,-2.4653;.074,-2.7093,1.3968;.5686,-3.5258,1.2483;-1.1181,-1.4928,-3.0128;.5203,-2.2596,2.1535;-1.4037,1.6586,-2.6528;-.4676,1.737,-2.418;-2.4871,2.2656,-.1579;-1.7665,1.7884,.2858;1.4033,-1.1923,3.2485;1.6997,-.5703,2.5644; 0.000000 1.413452 0.000000 1.398188 2.307071 0.000000 1.406279 2.296254 2.308979 0.000000 1.494283 2.387770 2.345740 2.346239 0.000000 2.140226 2.695587 3.271219 2.631334 1.026539 0.000000 2.150721 2.767408 2.599849 3.277436 1.029688 1.683594 0.000000 4.313983 3.269574 4.475763 5.518944 4.655423 4.966969 4.233422 0.000000 3.638814 3.313619 3.106919 4.977780 3.996411 4.731985 3.432785 2.319569 0.000000 3.895818 3.491336 5.204491 3.319449 4.299481 3.732399 5.104341 6.065599 6.759135 0.000000 3.449564 3.774535 3.502440 4.714449 2.549314 3.067687 1.519947 4.000582 3.031128 6.410130 0.000000 3.421625 3.651303 3.154623 4.778748 2.930099 3.631937 1.997017 3.544194 2.149377 6.690093 0.989861 0.000000 3.424995 3.623173 4.704417 3.539748 2.558632 1.533419 3.089699 5.730761 5.984806 3.224316 4.245689 4.923930 0.000000 4.064670 4.475002 5.267238 4.025991 3.052045 2.083846 3.578449 6.626901 6.730783 3.826243 4.699680 5.464608 0.966108 0.000000 4.055687 4.597827 3.963918 5.221471 3.028118 3.560860 2.064696 4.907737 3.705697 7.121057 0.966081 1.559230 4.727078 5.013396 0.000000 3.368428 3.466172 4.737052 3.166902 2.911847 1.993906 3.638378 5.910099 6.263717 2.295494 4.926738 5.484598 0.986896 1.557204 5.473845 0.000000 3.727590 3.768427 2.962382 5.057722 3.916894 4.764898 3.269683 3.245416 0.982267 7.206450 2.726061 1.747561 6.136904 6.781317 3.184759 6.492737 0.000000 3.101694 3.381877 2.110031 4.334453 3.490097 4.430280 3.045471 3.703264 1.530498 6.789036 2.929546 2.076172 5.883440 6.497019 3.347884 6.152027 0.968284 0.000000 3.822935 2.836688 3.798232 5.002314 4.419096 4.876416 4.095608 0.965602 1.816308 5.925749 4.033825 3.440435 5.807407 6.697377 4.914319 5.904697 2.786928 3.076683 0.000000 2.965499 1.875361 3.169714 4.088581 3.657521 4.068290 3.507698 1.534969 2.127450 5.000418 3.785459 3.336843 4.985104 5.883871 4.697639 5.010500 2.963802 3.000075 0.971494 0.000000 3.606237 3.562514 4.928502 2.859956 3.845435 3.241710 4.740642 6.399469 6.807155 0.965800 6.142299 6.494626 2.738033 3.184753 6.756552 1.765719 7.129690 6.647535 6.220606 5.264040 0.000000 2.827235 2.959694 4.074362 1.927112 3.311346 2.942279 4.263300 6.049002 6.194336 1.534317 5.715080 5.968692 2.929376 3.427298 6.316321 2.100845 6.466744 5.902960 5.743063 4.771842 0.970921 0.000000 BF3H12O6 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3003,-.4338,.755;.1101,-1.1135,-.4697;-.7893,-.6509,1.604;1.4938,-.8823,1.3482;.4274,1.0364,.5198;1.2163,1.3129,-.0759;-.4305,1.5141,.21;-2.4073,-1.0111,-2.5535;-3.1444,-.4925,-.4162;3.5027,-1.3961,-1.2439;-1.7223,2.1783,-.2378;-2.411,1.4936,-.0461;2.4244,1.6298,-.9655;2.9624,2.3329,-.579;-1.9308,2.927,.336;2.9646,.8072,-.8905;-3.3683,.0852,.346;-2.781,-.232,1.0475;-2.4023,-1.5087,-1.726;-1.4955,-1.4208,-1.3886;3.6561,-.7748,-.5206;3.0014,-1.0146,.1551; 1.1554421 0.5357758 0.4947269 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 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= 292 RedAO= T EigKep= 1.90D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 7.82255641e-01 1.04895808e+00 -1.23166779e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 -0.003351725 -0.006727615 -0.002215774 -0.008417194 0.004906942 0.004490379 0.000850519 0.004869735 -0.007243962 0.008372679 -0.002219463 0.005206091 -0.000477743 -0.001791012 -0.000610781 0.000470100 0.003437681 -0.002364256 0.003300654 0.000934824 0.002880239 -0.003216287 -0.001114503 0.000843846 -0.000743829 0.000944803 0.001249383 -0.002821166 0.002226609 0.000421252 -0.002173768 -0.000697904 -0.000558844 -0.000301249 0.000302037 -0.000270602 -0.001342544 -0.001614734 0.001328674 0.001026598 -0.002310196 -0.000292759 -0.000181471 -0.001840979 -0.001919862 0.000071717 -0.000088701 0.000488482 -0.001751721 0.000057972 -0.001622819 0.003133634 0.001277776 -0.001083485 -0.000755364 0.001766684 -0.001250123 0.005460486 -0.001639083 0.002299898 -0.000668496 -0.001804627 0.001366663 0.003516170 0.001123753 -0.001141639 0.008417194 0.002842086 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.588550989697 -783.588551822077 -0.000000832380 -783.588551820921 0.000000001156 -783.588551833638 -0.000000012717 -783.588551833860 -0.000000000222 -783.588551833906 -0.000000000046 -783.588551834 6 7.810568372904e+02 -3.203881016226e+03 9.665737260928e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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) PT29570.300S Wed Oct 12 16:42:11 2022 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 B F F F O H H H H H O H O H H H O H O H O H 0.948099 -0.434614 -0.412946 -0.411201 -0.942914 0.581633 0.599819 0.309524 0.415659 0.302331 -0.791411 0.470677 -0.765812 0.330170 0.335158 0.451321 -0.714218 0.305376 -0.626997 0.328653 -0.581637 0.303331 -0.00000 -24.65793 -24.65657 -24.65613 -19.16814 -19.13840 -19.13764 -19.13557 -19.13239 -19.12452 -6.87685 -1.21454 -1.17123 -1.16924 -1.06795 -1.03166 -1.02764 -1.02106 -1.01612 -1.00632 -0.59995 -0.58796 -0.54962 -0.54809 -0.54223 -0.54099 -0.53486 -0.52571 -0.51370 -0.50564 -0.44518 -0.43683 -0.43290 -0.42159 -0.41503 -0.41124 -0.40858 -0.40259 -0.39508 -0.38712 -0.38165 -0.36751 -0.34570 -0.33619 -0.33197 -0.33031 -0.32237 -0.00523 0.01622 0.02864 0.02978 0.06957 0.07489 0.08226 0.09822 0.11660 0.12168 0.12496 0.13999 0.14333 0.14569 0.15408 0.16244 0.16447 0.17273 0.17516 0.17976 0.18277 0.19081 0.19822 0.20868 0.21349 0.21519 0.21568 0.23100 0.24306 0.25150 0.25680 0.25863 0.26716 0.26812 0.27966 0.28106 0.28650 0.29343 0.30670 0.30966 0.32390 0.32680 0.33520 0.34419 0.34874 0.36394 0.36999 0.38698 0.39697 0.42037 0.44329 0.45258 0.47640 0.48608 0.50075 0.50642 0.51367 0.51458 0.53300 0.53919 0.54945 0.55917 0.56340 0.57490 0.58554 0.61064 0.63392 0.64650 0.65880 0.66319 0.70649 0.76102 0.93827 0.94358 0.94703 0.95597 0.95954 0.97312 0.98581 0.99288 1.00003 1.00289 1.01291 1.02791 1.04232 1.07403 1.07982 1.09071 1.10066 1.10842 1.11723 1.17560 1.21869 1.23565 1.24208 1.24894 1.27668 1.28090 1.29175 1.31117 1.31187 1.33025 1.34051 1.36385 1.36775 1.37897 1.38418 1.39518 1.40087 1.41112 1.41611 1.43168 1.43957 1.45371 1.46561 1.48614 1.50634 1.52432 1.55016 1.56013 1.58884 1.59476 1.61745 1.62598 1.66139 1.68118 1.68573 1.72636 1.74212 1.76075 1.79333 1.80808 1.87429 1.94857 1.96589 2.00684 2.01518 2.02569 2.03894 2.04512 2.08627 2.11753 2.19406 2.22699 2.27089 2.28429 2.31160 2.33293 2.36035 2.37257 2.41259 2.43267 2.59518 2.59926 2.61204 2.65956 2.68382 2.68789 2.70974 2.72279 2.73585 2.78603 2.82967 2.87201 3.08144 3.08350 3.09466 3.10100 3.11096 3.13040 3.15293 3.15972 3.16857 3.20624 3.22689 3.24250 3.29125 3.29525 3.31255 3.32468 3.35328 3.46107 3.59206 3.66489 3.69701 3.70995 3.71530 3.77353 3.79266 3.79691 3.80209 3.81346 3.83041 3.83459 3.87555 3.88076 3.88683 3.89561 3.90590 3.91722 3.93449 3.94891 3.96350 4.07941 4.23541 4.24914 4.37901 4.64037 4.65562 4.98878 4.99501 4.99749 5.01307 5.02991 5.06456 5.34992 5.36438 5.37988 5.39119 5.42725 5.53293 5.61122 5.62659 5.64406 5.65815 5.67103 5.77216 6.29084 6.33160 6.34945 6.39050 6.42291 6.44192 6.49594 6.63022 6.65985 14.53193 49.85834 49.87253 49.88484 49.90544 49.92957 49.95168 66.81950 66.82844 66.84631 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 B F F F O H H H H H O H O H H H O H O H O H 0.927419 -0.411385 -0.407312 -0.405765 -0.868698 0.570764 0.587931 0.313584 0.396056 0.312650 -0.769340 0.434139 -0.750101 0.334505 0.338654 0.433502 -0.697477 0.308937 -0.652847 0.322722 -0.639766 0.321829 -0.00000 1.09029167e+00 1.94794439e+00 -9.88926734e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7712 4.9512 -2.5136 6.2058 -71.0306 -53.8266 -61.9398 -3.2917 -2.8110 7.8436 -8.7650 8.4391 0.3259 -3.2917 -2.8110 7.8436 52.8402 43.6991 -23.6907 23.7565 31.6833 -15.8650 -11.2088 -6.8995 17.1248 9.0496 -2170.2051 -498.2163 -371.1768 28.4869 -12.7152 -48.3335 21.0516 32.1449 29.7374 -316.4725 -320.7896 -193.6782 24.9053 -57.9637 -25.9205 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.5885518 5.962E-9 3.262E-5 -4.0989644,-0.1275005,4.226465,-0.4501135,-3.9627876,7.2153996 C01 [X(B1F3H12O6)] -0.5983869 -2.3466967 0.3100759 0.000152218 0.000019750 -0.000050437 -0.000095006 0.000036674 0.000048556 -0.000033899 0.000003988 0.000012588 -0.000031628 0.000004415 0.000012290 -0.000023827 0.000006787 -0.000020702 0.000018266 -0.000018291 -0.000018212 0.000043001 -0.000008736 0.000035236 -0.000031469 -0.000043748 -0.000016638 -0.000049053 -0.000035031 -0.000020089 -0.000008548 0.000014330 0.000026715 -0.000006418 -0.000043015 0.000011571 -0.000005238 0.000046753 -0.000022153 -0.000008434 -0.000004942 0.000032727 0.000031244 0.000009796 -0.000021944 0.000023176 -0.000005709 -0.000020605 0.000023107 0.000004339 -0.000008149 0.000026192 0.000003403 0.000048808 -0.000009355 -0.000000023 -0.000025396 0.000027005 -0.000004587 0.000006920 -0.000032724 -0.000004060 0.000000227 -0.000011856 0.000015205 0.000006166 0.000003243 0.000002703 -0.000017480 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.814,.3478,.0414;-.2356,.8573,.8392;1.044,1.1889,-1.0516;1.9717,.2246,.8301;.4627,-1.0094,-.4757;.2955,-1.7184,.2477;-.2914,-1.0383,-1.1762;-3.2733,1.7274,-.0009;-1.8677,1.9395,-1.8339;.7949,-.6823,3.7985;-1.4028,-1.0317,-2.213;-1.4758,-.0774,-2.4653;.074,-2.7093,1.3968;.5686,-3.5258,1.2482;-1.1181,-1.4928,-3.0128;.5203,-2.2596,2.1535;-1.4037,1.6586,-2.6528;-.4676,1.737,-2.418;-2.4871,2.2656,-.1579;-1.7665,1.7884,.2858;1.4033,-1.1923,3.2485;1.6997,-.5703,2.5644; Gaussian 16 GINC-BELVIS27 LAMSABHI Optimization 6Agua-BF3 CONF44 water EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.814,.3478,.0414;-.2356,.8573,.8392;1.044,1.1889,-1.0516;1.9717,.2246,.8301;.4627,-1.0094,-.4757;.2955,-1.7184,.2477;-.2914,-1.0383,-1.1762;-3.2733,1.7274,-.0009;-1.8677,1.9395,-1.8339;.7949,-.6823,3.7985;-1.4028,-1.0317,-2.213;-1.4758,-.0774,-2.4653;.074,-2.7093,1.3968;.5686,-3.5258,1.2483;-1.1181,-1.4928,-3.0128;.5203,-2.2596,2.1535;-1.4037,1.6586,-2.6528;-.4676,1.737,-2.418;-2.4871,2.2656,-.1579;-1.7665,1.7884,.2858;1.4033,-1.1923,3.2485;1.6997,-.5703,2.5644; Optimization 6Agua-BF3 CONF44 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CONF44/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 9 10 11 11 12 13 13 16 17 19 21 2 3 4 5 6 7 13 11 19 17 19 21 12 15 17 14 16 21 18 20 22 1.4135 1.3982 1.4063 1.4943 1.0265 1.0297 1.5334 1.5199 0.9656 0.9823 1.8163 0.9658 0.9899 0.9661 1.7476 0.9661 0.9869 1.7657 0.9683 0.9715 0.9709 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 12 8 8 9 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 18 9 20 20 16 22 22 110.2772 109.0465 110.3751 110.8371 108.3382 107.937 114.9456 115.6579 109.9252 103.4131 110.3113 105.7161 110.9145 102.4076 105.7484 100.0821 103.3742 95.4078 109.1219 104.8216 94.604 110.9368 104.7873 95.9109 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 17 11 13 5 5 17 11 13 6 7 9 12 16 6 7 9 12 16 13 11 19 17 21 13 11 19 17 21 8 8 1 1 1 8 8 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.0495 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.8003 169.1332 169.1656 167.8658 183.9537 178.5077 181.4109 180.8744 182.0495 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 14 14 12 12 18 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 21 21 21 21 19 19 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 10 22 10 22 8 20 8 20 -60.6476 69.1752 178.5168 -51.6604 58.4386 -171.7387 13.8976 126.3177 145.9355 -101.6443 -130.5817 -18.5602 97.3205 -150.658 -75.9206 27.9725 169.7141 -86.3929 99.1545 -7.4479 -146.9262 106.4715 -46.7839 59.2984 -143.1372 -37.055 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00066 0.00141 0.00242 0.00356 0.00479 0.00646 0.00703 0.00910 0.00988 0.01012 0.01119 0.01182 0.01343 0.01412 0.01458 0.01742 0.01995 0.02044 0.02137 0.02463 0.02565 0.02979 0.03182 0.03595 0.03626 0.03864 0.04452 0.05141 0.05496 0.06512 0.06988 0.07480 0.07872 0.08240 0.08995 0.09518 0.10060 0.10360 0.14434 0.17417 0.18956 0.22860 0.27383 0.28469 0.33121 0.34635 0.35249 0.39308 0.44103 0.45142 0.46969 0.49492 0.49838 0.51462 0.52350 0.52413 0.52571 0.52597 0.69770 1.44469 Angle between quadratic step and forces= 61.39 degrees. 1 2 0.00115974 0.00000097 0.00000095 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 2.67104 2.64219 2.65748 2.82379 1.93988 1.94583 2.89774 2.87228 1.82472 1.85622 3.43232 1.82510 1.87057 1.82563 3.30241 1.82568 1.86496 3.33673 1.82979 1.83586 1.83478 1.92470 1.90322 1.92641 1.93447 1.89086 1.88386 2.00618 2.01861 1.91856 1.80490 1.92529 1.84509 1.93582 1.78735 1.84566 1.74676 1.80422 1.66518 1.90454 1.82948 1.65115 1.93621 1.82888 1.67396 3.12500 3.12065 2.95193 2.95250 2.92981 3.21060 3.11555 3.16622 3.15685 3.17736 -1.05850 1.20733 3.11571 -0.90164 1.01995 -2.99740 0.24256 2.20466 2.54706 -1.77403 -2.27908 -0.32394 1.69856 -2.62948 -1.32506 0.48821 2.96207 -1.50784 1.73057 -0.12999 -2.56435 1.85828 -0.81653 1.03495 -2.49821 -0.64673 0.00010 -0.00001 -0.00002 0.00003 0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00000 0.00002 0.00004 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00003 -0.00000 0.00002 0.00003 0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 0.00004 -0.00001 0.00000 0.00003 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00046 -0.00022 -0.00023 0.00024 0.00001 -0.00038 0.00039 0.00147 0.00005 0.00002 -0.00070 0.00002 0.00017 0.00003 -0.00091 0.00002 -0.00002 0.00035 -0.00005 -0.00002 0.00001 -0.00010 -0.00002 -0.00022 0.00036 0.00002 -0.00004 0.00015 0.00017 -0.00002 -0.00019 -0.00003 -0.00011 -0.00152 -0.00008 -0.00004 -0.00077 0.00038 0.00090 -0.00209 0.00000 0.00056 0.00203 0.00018 -0.00050 0.00008 0.00003 0.00032 -0.00004 0.00010 0.00024 -0.00016 -0.00031 0.00035 -0.00009 -0.00024 0.00005 -0.00000 0.00029 -0.00042 -0.00013 -0.00028 -0.00054 0.00011 -0.00015 0.00103 0.00035 0.00067 -0.00001 -0.00027 0.00021 -0.00017 0.00031 0.00014 -0.00017 -0.00158 -0.00188 0.00083 0.00085 -0.00008 -0.00006 0.00046 -0.00022 -0.00023 0.00024 0.00001 -0.00038 0.00039 0.00147 0.00005 0.00002 -0.00070 0.00002 0.00017 0.00003 -0.00091 0.00002 -0.00002 0.00035 -0.00005 -0.00002 0.00001 -0.00010 -0.00002 -0.00022 0.00036 0.00002 -0.00004 0.00015 0.00017 -0.00002 -0.00019 -0.00003 -0.00011 -0.00152 -0.00008 -0.00004 -0.00077 0.00039 0.00090 -0.00209 0.00000 0.00056 0.00203 0.00018 -0.00050 0.00008 0.00003 0.00032 -0.00004 0.00010 0.00024 -0.00016 -0.00031 0.00035 -0.00009 -0.00024 0.00005 -0.00000 0.00029 -0.00042 -0.00012 -0.00028 -0.00054 0.00011 -0.00015 0.00103 0.00035 0.00067 -0.00001 -0.00027 0.00021 -0.00017 0.00031 0.00014 -0.00017 -0.00158 -0.00188 0.00083 0.00085 -0.00008 -0.00006 2.67150 2.64198 2.65726 2.82403 1.93988 1.94545 2.89814 2.87375 1.82478 1.85623 3.43162 1.82512 1.87073 1.82566 3.30150 1.82570 1.86494 3.33708 1.82974 1.83583 1.83478 1.92460 1.90320 1.92619 1.93483 1.89087 1.88382 2.00633 2.01878 1.91854 1.80470 1.92526 1.84499 1.93430 1.78727 1.84562 1.74599 1.80460 1.66608 1.90244 1.82949 1.65171 1.93825 1.82907 1.67346 3.12508 3.12068 2.95225 2.95245 2.92991 3.21084 3.11539 3.16590 3.15721 3.17727 -1.05874 1.20739 3.11571 -0.90135 1.01953 -2.99753 0.24228 2.20412 2.54716 -1.77418 -2.27805 -0.32359 1.69923 -2.62949 -1.32533 0.48842 2.96190 -1.50753 1.73071 -0.13016 -2.56592 1.85640 -0.81570 1.03580 -2.49829 -0.64679 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000020 0.005017 0.001160 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.304966e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 672.6730619223 22 22 22 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) -0.0212840842 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.413452 0.000000 1.398188 2.307071 0.000000 1.406279 2.296254 2.308979 0.000000 1.494283 2.387770 2.345740 2.346239 0.000000 2.140226 2.695587 3.271219 2.631334 1.026539 0.000000 2.150721 2.767408 2.599849 3.277436 1.029688 1.683594 0.000000 4.313983 3.269574 4.475763 5.518944 4.655423 4.966969 4.233422 0.000000 3.638814 3.313619 3.106919 4.977780 3.996411 4.731985 3.432785 2.319569 0.000000 3.895818 3.491336 5.204491 3.319449 4.299481 3.732399 5.104341 6.065599 6.759135 0.000000 3.449564 3.774535 3.502440 4.714449 2.549314 3.067687 1.519947 4.000582 3.031128 6.410130 0.000000 3.421625 3.651303 3.154623 4.778748 2.930099 3.631937 1.997017 3.544194 2.149377 6.690093 0.989861 0.000000 3.424995 3.623173 4.704417 3.539748 2.558632 1.533419 3.089699 5.730761 5.984806 3.224316 4.245689 4.923930 0.000000 4.064670 4.475002 5.267238 4.025991 3.052045 2.083846 3.578449 6.626901 6.730783 3.826243 4.699680 5.464608 0.966108 0.000000 4.055687 4.597827 3.963918 5.221471 3.028118 3.560860 2.064696 4.907737 3.705697 7.121057 0.966081 1.559230 4.727078 5.013396 0.000000 3.368428 3.466172 4.737052 3.166902 2.911847 1.993906 3.638378 5.910099 6.263717 2.295494 4.926738 5.484598 0.986896 1.557204 5.473845 0.000000 3.727590 3.768427 2.962382 5.057722 3.916894 4.764898 3.269683 3.245416 0.982267 7.206450 2.726061 1.747561 6.136904 6.781317 3.184759 6.492737 0.000000 3.101694 3.381877 2.110031 4.334453 3.490097 4.430280 3.045471 3.703264 1.530498 6.789036 2.929546 2.076172 5.883440 6.497019 3.347884 6.152027 0.968284 0.000000 3.822935 2.836688 3.798232 5.002314 4.419096 4.876416 4.095608 0.965602 1.816308 5.925749 4.033825 3.440435 5.807407 6.697377 4.914319 5.904697 2.786928 3.076683 0.000000 2.965499 1.875361 3.169714 4.088581 3.657521 4.068290 3.507698 1.534969 2.127450 5.000418 3.785459 3.336843 4.985104 5.883871 4.697639 5.010500 2.963802 3.000075 0.971494 0.000000 3.606237 3.562514 4.928502 2.859956 3.845435 3.241710 4.740642 6.399469 6.807155 0.965800 6.142299 6.494626 2.738033 3.184753 6.756552 1.765719 7.129690 6.647535 6.220606 5.264040 0.000000 2.827235 2.959694 4.074362 1.927112 3.311346 2.942279 4.263300 6.049002 6.194336 1.534317 5.715080 5.968692 2.929376 3.427298 6.316321 2.100845 6.466744 5.902960 5.743063 4.771842 0.970921 0.000000 BF3H12O6 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3003,-.4338,.755;.1101,-1.1135,-.4697;-.7893,-.6509,1.604;1.4938,-.8823,1.3482;.4274,1.0364,.5198;1.2163,1.3129,-.0759;-.4305,1.5141,.21;-2.4073,-1.0111,-2.5535;-3.1444,-.4925,-.4162;3.5027,-1.3961,-1.2439;-1.7223,2.1783,-.2378;-2.411,1.4936,-.0461;2.4244,1.6298,-.9655;2.9624,2.3329,-.579;-1.9308,2.927,.336;2.9646,.8072,-.8905;-3.3683,.0852,.346;-2.781,-.232,1.0475;-2.4023,-1.5087,-1.726;-1.4955,-1.4208,-1.3886;3.6561,-.7748,-.5206;3.0014,-1.0146,.1551; 1.1554421 0.5357758 0.4947269 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= 292 RedAO= T EigKep= 1.90D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.588551833899 -783.588551834 1 7.810568266646e+02 -3.203881002864e+03 9.665737233573e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1887436800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 3.05D+01 1.02D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 1.80D+00 1.64D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 2.32D-02 2.27D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 7.36D-05 9.82D-04. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 1.45D-07 4.51D-05. 45 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 1.94D-10 1.59D-06. 6 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 1.85D-13 3.78D-08. 2 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 1.85D-16 2.59D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 383 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 84.538 -1.092 80.675 -1.619 -0.023 77.703 79.027 -0.787 75.733 -1.106 0.382 74.947 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6348.600S Wed Oct 12 16:55:45 2022 -24.65793 -24.65657 -24.65613 -19.16814 -19.13840 -19.13764 -19.13557 -19.13238 -19.12452 -6.87685 -1.21454 -1.17123 -1.16924 -1.06795 -1.03166 -1.02764 -1.02106 -1.01612 -1.00632 -0.59995 -0.58796 -0.54962 -0.54809 -0.54223 -0.54099 -0.53486 -0.52571 -0.51370 -0.50564 -0.44518 -0.43683 -0.43290 -0.42159 -0.41503 -0.41124 -0.40858 -0.40259 -0.39508 -0.38712 -0.38165 -0.36751 -0.34570 -0.33619 -0.33197 -0.33031 -0.32237 -0.00523 0.01622 0.02864 0.02978 0.06957 0.07489 0.08226 0.09822 0.11660 0.12168 0.12496 0.13999 0.14333 0.14569 0.15408 0.16244 0.16447 0.17273 0.17516 0.17976 0.18277 0.19081 0.19822 0.20868 0.21349 0.21519 0.21568 0.23100 0.24306 0.25150 0.25680 0.25863 0.26716 0.26812 0.27966 0.28106 0.28650 0.29343 0.30670 0.30966 0.32390 0.32680 0.33520 0.34419 0.34874 0.36394 0.36999 0.38698 0.39697 0.42037 0.44329 0.45258 0.47640 0.48608 0.50075 0.50642 0.51367 0.51458 0.53300 0.53919 0.54945 0.55917 0.56340 0.57490 0.58554 0.61064 0.63392 0.64650 0.65880 0.66319 0.70649 0.76102 0.93827 0.94358 0.94703 0.95597 0.95954 0.97312 0.98581 0.99288 1.00003 1.00289 1.01291 1.02791 1.04232 1.07403 1.07982 1.09071 1.10066 1.10842 1.11723 1.17560 1.21869 1.23565 1.24208 1.24894 1.27668 1.28090 1.29175 1.31117 1.31187 1.33025 1.34051 1.36385 1.36775 1.37897 1.38418 1.39518 1.40087 1.41112 1.41611 1.43168 1.43957 1.45371 1.46561 1.48614 1.50634 1.52432 1.55016 1.56014 1.58884 1.59476 1.61745 1.62598 1.66139 1.68118 1.68573 1.72636 1.74212 1.76075 1.79333 1.80808 1.87429 1.94857 1.96589 2.00684 2.01518 2.02569 2.03894 2.04513 2.08627 2.11753 2.19406 2.22699 2.27089 2.28429 2.31160 2.33293 2.36035 2.37257 2.41259 2.43267 2.59518 2.59926 2.61204 2.65956 2.68382 2.68789 2.70974 2.72279 2.73585 2.78603 2.82967 2.87201 3.08144 3.08350 3.09466 3.10100 3.11096 3.13040 3.15293 3.15972 3.16857 3.20624 3.22689 3.24250 3.29125 3.29525 3.31255 3.32468 3.35328 3.46107 3.59206 3.66489 3.69701 3.70995 3.71530 3.77353 3.79266 3.79691 3.80209 3.81346 3.83041 3.83459 3.87555 3.88076 3.88683 3.89561 3.90590 3.91722 3.93449 3.94891 3.96350 4.07941 4.23541 4.24914 4.37901 4.64037 4.65562 4.98878 4.99501 4.99749 5.01307 5.02991 5.06456 5.34992 5.36438 5.37988 5.39119 5.42725 5.53293 5.61122 5.62659 5.64406 5.65815 5.67103 5.77216 6.29084 6.33160 6.34946 6.39050 6.42291 6.44192 6.49594 6.63022 6.65985 14.53193 49.85834 49.87253 49.88484 49.90544 49.92957 49.95168 66.81950 66.82844 66.84631 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 B F F F O H H H H H O H O H H H O H O H O H 0.927419 -0.411385 -0.407312 -0.405765 -0.868698 0.570764 0.587931 0.313584 0.396056 0.312649 -0.769340 0.434139 -0.750101 0.334505 0.338654 0.433502 -0.697477 0.308937 -0.652847 0.322722 -0.639766 0.321829 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.927419 -0.411385 -0.407312 -0.405765 0.289996 0.003453 0.017905 0.007516 -0.016541 -0.005287 -0.00000 1.09029155e+00 1.94794395e+00 -9.88926601e-01 8.45380709e+01 -1.09190018e+00 8.06754473e+01 -1.61907017e+00 -2.31917675e-02 7.77031757e+01 -0.0002 0.0008 0.0009 9.0991 10.4032 23.2505 30.0973 33.9551 52.5320 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 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.5885518 1.843E-9 3.262E-5 0.1599684 0.1788589 -783.409693 -783.4087488 -783.4757954 -4.0989646,-0.1275,4.2264646,-0.4501135,-3.9627869,7.2153981 C01 [X(B1F3H12O6)] -0.5983868 -2.3466962 0.3100759 2.3057543 -0.0247503 0.0633905 0.0295596 2.4182396 0.0241261 -0.00109 0.0685017 2.3013111 -1.0877151 0.3064271 0.2335583 0.2720889 -0.7901736 -0.1370619 0.2501756 -0.1720018 -0.8086462 -0.6418421 -0.0530909 0.0407208 -0.0640432 -0.8854576 0.3623362 0.0454217 0.3527213 -1.0498666 -1.0727526 0.0458861 -0.3505906 0.033118 -0.6268175 0.0763189 -0.3441512 0.0893742 -0.9560266 -1.0189205 -0.1802244 -0.3523092 -0.1609813 -1.4899314 0.1321509 -0.3451392 0.1282138 -1.4359252 0.3886623 0.053959 -0.1168955 0.026443 1.0233951 -0.6785543 -0.0917435 -0.6845068 1.0401551 1.0155415 -0.0001538 0.6893366 -0.002131 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0.0550797 -0.0424905 0.4392272 -0.0599172 -0.0160808 -0.0601551 0.4073494 -0.8950079 0.1141056 0.0658763 0.1136031 -0.6962083 -0.1355236 0.0622184 -0.1580581 -1.0160759 0.6233431 -0.1493756 0.0652687 -0.1190829 0.4266387 0.035082 0.0642368 0.0127908 0.4182529 -0.8435319 -0.1607265 -0.1149561 -0.1669731 -0.7385772 -0.0984554 -0.1224839 -0.0789783 -1.0032818 0.4224102 0.0596738 -0.0305965 0.0166125 0.364152 -0.0760579 0.0152829 -0.1051437 0.6241472 78.1913433|-0.3045796|80.8609346|2.37861|-1.3241593|83.864416 0.000152257 0.000019849 -0.000050417 -0.000094948 0.000036643 0.000048505 -0.000033916 0.000003927 0.000012663 -0.000031699 0.000004418 0.000012248 -0.000023801 0.000006807 -0.000020700 0.000018256 -0.000018323 -0.000018186 0.000042970 -0.000008741 0.000035210 -0.000031446 -0.000043733 -0.000016639 -0.000049049 -0.000035030 -0.000020099 -0.000008539 0.000014324 0.000026710 -0.000006410 -0.000043013 0.000011572 -0.000005237 0.000046751 -0.000022154 -0.000008422 -0.000004938 0.000032720 0.000031238 0.000009803 -0.000021943 0.000023172 -0.000005709 -0.000020601 0.000023103 0.000004333 -0.000008151 0.000026201 0.000003402 0.000048822 -0.000009365 -0.000000022 -0.000025400 0.000027001 -0.000004617 0.000006927 -0.000032743 -0.000004046 0.000000223 -0.000011860 0.000015216 0.000006170 0.000003238 0.000002700 -0.000017480 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.814,.3478,.0414;-.2356,.8573,.8392;1.044,1.1889,-1.0516;1.9717,.2246,.8301;.4627,-1.0094,-.4757;.2955,-1.7184,.2477;-.2914,-1.0383,-1.1762;-3.2733,1.7274,-.0009;-1.8677,1.9395,-1.8339;.7949,-.6823,3.7985;-1.4028,-1.0317,-2.213;-1.4758,-.0774,-2.4653;.074,-2.7093,1.3968;.5686,-3.5258,1.2482;-1.1181,-1.4928,-3.0128;.5203,-2.2596,2.1535;-1.4037,1.6586,-2.6528;-.4676,1.737,-2.418;-2.4871,2.2656,-.1579;-1.7665,1.7884,.2858;1.4033,-1.1923,3.2485;1.6997,-.5703,2.5644; Gaussian 16 12-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.814,.3478,.0414;-.2356,.8573,.8392;1.044,1.1889,-1.0516;1.9717,.2246,.8301;.4627,-1.0094,-.4757;.2955,-1.7184,.2477;-.2914,-1.0383,-1.1762;-3.2733,1.7274,-.0009;-1.8677,1.9395,-1.8339;.7949,-.6823,3.7985;-1.4028,-1.0317,-2.213;-1.4758,-.0774,-2.4653;.074,-2.7093,1.3968;.5686,-3.5258,1.2483;-1.1181,-1.4928,-3.0128;.5203,-2.2596,2.1535;-1.4037,1.6586,-2.6528;-.4676,1.737,-2.418;-2.4871,2.2656,-.1579;-1.7665,1.7884,.2858;1.4033,-1.1923,3.2485;1.6997,-.5703,2.5644; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CO #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 6Agua-BF3 CONF44 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 672.6730619223 22 22 22 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) -0.0212840842 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.413452 0.000000 1.398188 2.307071 0.000000 1.406279 2.296254 2.308979 0.000000 1.494283 2.387770 2.345740 2.346239 0.000000 2.140226 2.695587 3.271219 2.631334 1.026539 0.000000 2.150721 2.767408 2.599849 3.277436 1.029688 1.683594 0.000000 4.313983 3.269574 4.475763 5.518944 4.655423 4.966969 4.233422 0.000000 3.638814 3.313619 3.106919 4.977780 3.996411 4.731985 3.432785 2.319569 0.000000 3.895818 3.491336 5.204491 3.319449 4.299481 3.732399 5.104341 6.065599 6.759135 0.000000 3.449564 3.774535 3.502440 4.714449 2.549314 3.067687 1.519947 4.000582 3.031128 6.410130 0.000000 3.421625 3.651303 3.154623 4.778748 2.930099 3.631937 1.997017 3.544194 2.149377 6.690093 0.989861 0.000000 3.424995 3.623173 4.704417 3.539748 2.558632 1.533419 3.089699 5.730761 5.984806 3.224316 4.245689 4.923930 0.000000 4.064670 4.475002 5.267238 4.025991 3.052045 2.083846 3.578449 6.626901 6.730783 3.826243 4.699680 5.464608 0.966108 0.000000 4.055687 4.597827 3.963918 5.221471 3.028118 3.560860 2.064696 4.907737 3.705697 7.121057 0.966081 1.559230 4.727078 5.013396 0.000000 3.368428 3.466172 4.737052 3.166902 2.911847 1.993906 3.638378 5.910099 6.263717 2.295494 4.926738 5.484598 0.986896 1.557204 5.473845 0.000000 3.727590 3.768427 2.962382 5.057722 3.916894 4.764898 3.269683 3.245416 0.982267 7.206450 2.726061 1.747561 6.136904 6.781317 3.184759 6.492737 0.000000 3.101694 3.381877 2.110031 4.334453 3.490097 4.430280 3.045471 3.703264 1.530498 6.789036 2.929546 2.076172 5.883440 6.497019 3.347884 6.152027 0.968284 0.000000 3.822935 2.836688 3.798232 5.002314 4.419096 4.876416 4.095608 0.965602 1.816308 5.925749 4.033825 3.440435 5.807407 6.697377 4.914319 5.904697 2.786928 3.076683 0.000000 2.965499 1.875361 3.169714 4.088581 3.657521 4.068290 3.507698 1.534969 2.127450 5.000418 3.785459 3.336843 4.985104 5.883871 4.697639 5.010500 2.963802 3.000075 0.971494 0.000000 3.606237 3.562514 4.928502 2.859956 3.845435 3.241710 4.740642 6.399469 6.807155 0.965800 6.142299 6.494626 2.738033 3.184753 6.756552 1.765719 7.129690 6.647535 6.220606 5.264040 0.000000 2.827235 2.959694 4.074362 1.927112 3.311346 2.942279 4.263300 6.049002 6.194336 1.534317 5.715080 5.968692 2.929376 3.427298 6.316321 2.100845 6.466744 5.902960 5.743063 4.771842 0.970921 0.000000 BF3H12O6 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3003,-.4338,.755;.1101,-1.1135,-.4697;-.7893,-.6509,1.604;1.4938,-.8823,1.3482;.4274,1.0364,.5198;1.2163,1.3129,-.0759;-.4305,1.5141,.21;-2.4073,-1.0111,-2.5535;-3.1444,-.4925,-.4162;3.5027,-1.3961,-1.2439;-1.7223,2.1783,-.2378;-2.411,1.4936,-.0461;2.4244,1.6298,-.9655;2.9624,2.3329,-.579;-1.9308,2.927,.336;2.9646,.8072,-.8905;-3.3683,.0852,.346;-2.781,-.232,1.0475;-2.4023,-1.5087,-1.726;-1.4955,-1.4208,-1.3886;3.6561,-.7748,-.5206;3.0014,-1.0146,.1551; 1.1554421 0.5357758 0.4947269 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= 292 RedAO= T EigKep= 1.90D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.588551833907 -783.588551834 1 7.810568413181e+02 -3.203881006713e+03 9.665737125526e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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. PT138.200S Wed Oct 12 16:56:05 2022 -24.65793 -24.65657 -24.65613 -19.16814 -19.13840 -19.13764 -19.13557 -19.13239 -19.12452 -6.87685 -1.21454 -1.17123 -1.16924 -1.06795 -1.03166 -1.02764 -1.02106 -1.01612 -1.00632 -0.59995 -0.58796 -0.54962 -0.54809 -0.54223 -0.54099 -0.53486 -0.52571 -0.51370 -0.50564 -0.44518 -0.43683 -0.43290 -0.42159 -0.41503 -0.41124 -0.40858 -0.40259 -0.39508 -0.38712 -0.38165 -0.36751 -0.34570 -0.33619 -0.33197 -0.33031 -0.32237 -0.00523 0.01622 0.02864 0.02978 0.06957 0.07489 0.08226 0.09822 0.11660 0.12168 0.12496 0.13999 0.14333 0.14569 0.15408 0.16244 0.16447 0.17273 0.17516 0.17976 0.18277 0.19081 0.19822 0.20868 0.21349 0.21519 0.21568 0.23100 0.24306 0.25150 0.25680 0.25863 0.26716 0.26812 0.27966 0.28106 0.28650 0.29343 0.30670 0.30966 0.32390 0.32680 0.33520 0.34419 0.34874 0.36394 0.36999 0.38698 0.39697 0.42037 0.44329 0.45258 0.47640 0.48608 0.50075 0.50642 0.51367 0.51458 0.53300 0.53919 0.54945 0.55917 0.56340 0.57490 0.58554 0.61064 0.63392 0.64650 0.65880 0.66319 0.70649 0.76102 0.93827 0.94358 0.94703 0.95597 0.95954 0.97312 0.98581 0.99288 1.00003 1.00289 1.01291 1.02791 1.04232 1.07403 1.07982 1.09071 1.10066 1.10842 1.11723 1.17560 1.21869 1.23565 1.24208 1.24894 1.27668 1.28090 1.29175 1.31117 1.31187 1.33025 1.34051 1.36385 1.36775 1.37897 1.38418 1.39518 1.40087 1.41112 1.41611 1.43168 1.43957 1.45371 1.46561 1.48614 1.50634 1.52432 1.55016 1.56013 1.58884 1.59476 1.61745 1.62598 1.66139 1.68118 1.68573 1.72636 1.74212 1.76075 1.79333 1.80808 1.87429 1.94857 1.96589 2.00684 2.01518 2.02569 2.03894 2.04512 2.08627 2.11753 2.19406 2.22699 2.27089 2.28429 2.31160 2.33293 2.36035 2.37257 2.41259 2.43267 2.59518 2.59926 2.61204 2.65956 2.68382 2.68789 2.70974 2.72279 2.73585 2.78603 2.82967 2.87201 3.08144 3.08350 3.09466 3.10100 3.11096 3.13040 3.15293 3.15972 3.16857 3.20624 3.22689 3.24250 3.29125 3.29525 3.31255 3.32468 3.35328 3.46107 3.59206 3.66489 3.69701 3.70995 3.71530 3.77353 3.79266 3.79691 3.80209 3.81346 3.83041 3.83459 3.87555 3.88076 3.88683 3.89561 3.90590 3.91722 3.93449 3.94891 3.96350 4.07941 4.23541 4.24914 4.37901 4.64037 4.65562 4.98878 4.99501 4.99749 5.01307 5.02991 5.06456 5.34992 5.36438 5.37988 5.39119 5.42725 5.53293 5.61122 5.62659 5.64406 5.65815 5.67103 5.77216 6.29084 6.33160 6.34945 6.39050 6.42291 6.44192 6.49594 6.63022 6.65985 14.53193 49.85834 49.87253 49.88484 49.90544 49.92957 49.95168 66.81950 66.82844 66.84631 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 B F F F O H H H H H O H O H H H O H O H O H 0.927419 -0.411385 -0.407312 -0.405765 -0.868698 0.570764 0.587931 0.313584 0.396056 0.312650 -0.769340 0.434139 -0.750102 0.334505 0.338654 0.433502 -0.697477 0.308937 -0.652847 0.322722 -0.639766 0.321829 -0.00000 2.7712 4.9512 -2.5136 6.2058 -71.0306 -53.8266 -61.9398 -3.2917 -2.8110 7.8436 -8.7650 8.4391 0.3259 -3.2917 -2.8110 7.8436 52.8402 43.6991 -23.6907 23.7565 31.6833 -15.8650 -11.2088 -6.8995 17.1248 9.0496 -2170.2050 -498.2163 -371.1768 28.4869 -12.7152 -48.3335 21.0516 32.1449 29.7375 -316.4725 -320.7896 -193.6782 24.9053 -57.9637 -25.9204 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 LAMSABHI 12-Oct-2022 0 Wavefunction 6Agua-BF3 CONF44 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5885518 RMSD=2.147e-09 Dipole=-0.5983869,-2.3466968,0.3100759 Quadrupole=-4.0989643,-0.1275009,4.2264652,-0.4501137,-3.9627882,7.2154001 PG=C01 [X(B1F3H12O6)] 0 0.8139739174 0.3478270139 0.0413641269 0 -0.2356169139 0.8573342251 0.8392407163 0 1.0439839051 1.1889458818 -1.0515876319 0 1.9717113561 0.2245614621 0.8300784607 0 0.4626953283 -1.0094408719 -0.4756565806 0 0.2954657185 -1.7183634324 0.2477005768 0 -0.2913764164 -1.0382703751 -1.1762299137 0 -3.2732617602 1.7273814446 -0.0009052919 0 -1.8676706408 1.9394515803 -1.8338645703 0 0.7948622613 -0.6823040077 3.7984727865 0 -1.4028110252 -1.0317254164 -2.213008134 0 -1.4758225779 -0.0773557488 -2.4653412058 0 0.0740041287 -2.709265766 1.3968054413 0 0.5685906924 -3.525770089 1.2482496531 0 -1.1180792998 -1.4928157025 -3.0127812265 0 0.5203331072 -2.2596490813 2.153508525 0 -1.4036942199 1.6586206547 -2.6528323683 0 -0.4675929248 1.7369544111 -2.4179893613 0 -2.4871112368 2.2656285201 -0.157894284 0 -1.7665447521 1.7884362878 0.2858081554 0 1.4032781566 -1.1923166577 3.2484852046 0 1.6996789219 -0.5703151627 2.5644173228 Gaussian 16 12-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.814,.3478,.0414;-.2356,.8573,.8392;1.044,1.1889,-1.0516;1.9717,.2246,.8301;.4627,-1.0094,-.4757;.2955,-1.7184,.2477;-.2914,-1.0383,-1.1762;-3.2733,1.7274,-.0009;-1.8677,1.9395,-1.8339;.7949,-.6823,3.7985;-1.4028,-1.0317,-2.213;-1.4758,-.0774,-2.4653;.074,-2.7093,1.3968;.5686,-3.5258,1.2483;-1.1181,-1.4928,-3.0128;.5203,-2.2596,2.1535;-1.4037,1.6586,-2.6528;-.4676,1.737,-2.418;-2.4871,2.2656,-.1579;-1.7665,1.7884,.2858;1.4033,-1.1923,3.2485;1.6997,-.5703,2.5644; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CO #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=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-BF3 CONF44 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 672.6730619223 22 22 22 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) -0.0212840842 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.413452 0.000000 1.398188 2.307071 0.000000 1.406279 2.296254 2.308979 0.000000 1.494283 2.387770 2.345740 2.346239 0.000000 2.140226 2.695587 3.271219 2.631334 1.026539 0.000000 2.150721 2.767408 2.599849 3.277436 1.029688 1.683594 0.000000 4.313983 3.269574 4.475763 5.518944 4.655423 4.966969 4.233422 0.000000 3.638814 3.313619 3.106919 4.977780 3.996411 4.731985 3.432785 2.319569 0.000000 3.895818 3.491336 5.204491 3.319449 4.299481 3.732399 5.104341 6.065599 6.759135 0.000000 3.449564 3.774535 3.502440 4.714449 2.549314 3.067687 1.519947 4.000582 3.031128 6.410130 0.000000 3.421625 3.651303 3.154623 4.778748 2.930099 3.631937 1.997017 3.544194 2.149377 6.690093 0.989861 0.000000 3.424995 3.623173 4.704417 3.539748 2.558632 1.533419 3.089699 5.730761 5.984806 3.224316 4.245689 4.923930 0.000000 4.064670 4.475002 5.267238 4.025991 3.052045 2.083846 3.578449 6.626901 6.730783 3.826243 4.699680 5.464608 0.966108 0.000000 4.055687 4.597827 3.963918 5.221471 3.028118 3.560860 2.064696 4.907737 3.705697 7.121057 0.966081 1.559230 4.727078 5.013396 0.000000 3.368428 3.466172 4.737052 3.166902 2.911847 1.993906 3.638378 5.910099 6.263717 2.295494 4.926738 5.484598 0.986896 1.557204 5.473845 0.000000 3.727590 3.768427 2.962382 5.057722 3.916894 4.764898 3.269683 3.245416 0.982267 7.206450 2.726061 1.747561 6.136904 6.781317 3.184759 6.492737 0.000000 3.101694 3.381877 2.110031 4.334453 3.490097 4.430280 3.045471 3.703264 1.530498 6.789036 2.929546 2.076172 5.883440 6.497019 3.347884 6.152027 0.968284 0.000000 3.822935 2.836688 3.798232 5.002314 4.419096 4.876416 4.095608 0.965602 1.816308 5.925749 4.033825 3.440435 5.807407 6.697377 4.914319 5.904697 2.786928 3.076683 0.000000 2.965499 1.875361 3.169714 4.088581 3.657521 4.068290 3.507698 1.534969 2.127450 5.000418 3.785459 3.336843 4.985104 5.883871 4.697639 5.010500 2.963802 3.000075 0.971494 0.000000 3.606237 3.562514 4.928502 2.859956 3.845435 3.241710 4.740642 6.399469 6.807155 0.965800 6.142299 6.494626 2.738033 3.184753 6.756552 1.765719 7.129690 6.647535 6.220606 5.264040 0.000000 2.827235 2.959694 4.074362 1.927112 3.311346 2.942279 4.263300 6.049002 6.194336 1.534317 5.715080 5.968692 2.929376 3.427298 6.316321 2.100845 6.466744 5.902960 5.743063 4.771842 0.970921 0.000000 BF3H12O6 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3003,-.4338,.755;.1101,-1.1135,-.4697;-.7893,-.6509,1.604;1.4938,-.8823,1.3482;.4274,1.0364,.5198;1.2163,1.3129,-.0759;-.4305,1.5141,.21;-2.4073,-1.0111,-2.5535;-3.1444,-.4925,-.4162;3.5027,-1.3961,-1.2439;-1.7223,2.1783,-.2378;-2.411,1.4936,-.0461;2.4244,1.6298,-.9655;2.9624,2.3329,-.579;-1.9308,2.927,.336;2.9646,.8072,-.8905;-3.3683,.0852,.346;-2.781,-.232,1.0475;-2.4023,-1.5087,-1.726;-1.4955,-1.4208,-1.3886;3.6561,-.7748,-.5206;3.0014,-1.0146,.1551; 1.1554421 0.5357758 0.4947269 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= 292 RedAO= T EigKep= 1.90D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.588551833907 -783.588551834 1 7.810568413181e+02 -3.203881006713e+03 9.665737125526e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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. 1 Singlet-A 7.8038 158.88 0.0477 0.000 46 47 0.64633 46 48 -0.24548 -783.301767778 2 Singlet-A 7.9837 155.30 0.0492 0.000 44 47 0.18539 44 48 0.14142 45 47 0.61294 45 48 -0.17593 3 Singlet-A 7.9999 154.98 0.0971 0.000 44 47 0.60109 44 48 0.24233 45 47 -0.19254 45 48 0.12072 4 Singlet-A 8.1490 152.15 0.0678 0.000 42 48 0.13753 43 47 0.65835 44 47 0.11467 5 Singlet-A 8.3906 147.77 0.0610 0.000 42 47 0.63645 42 49 0.10338 43 48 0.24876 6 Singlet-A 8.5576 144.88 0.0134 0.000 46 47 0.26508 46 48 0.64292 7 Singlet-A 8.7656 141.44 0.0312 0.000 44 47 -0.10585 45 47 0.24414 45 48 0.55843 46 49 -0.24999 46 50 -0.13676 8 Singlet-A 8.7814 141.19 0.0080 0.000 43 47 0.11599 44 47 -0.26697 44 48 0.61249 9 Singlet-A 8.8738 139.72 0.0014 0.000 45 48 0.32513 46 49 0.56214 46 50 0.21169 10 Singlet-A 8.8860 139.53 0.0009 0.000 41 47 -0.35029 42 47 -0.23744 43 48 0.51113 46 50 0.16907 11 Singlet-A 8.9421 138.65 0.0016 0.000 43 48 -0.15443 46 49 -0.27903 46 50 0.59966 12 Singlet-A 9.0182 137.48 0.0128 0.000 41 47 0.58886 42 47 -0.12644 43 48 0.33589 13 Singlet-A 9.0461 137.06 0.0018 0.000 42 48 0.16055 43 49 0.11796 45 48 -0.11575 45 49 0.51649 45 50 0.29867 46 50 0.14617 14 Singlet-A 9.0738 136.64 0.0066 0.000 42 48 0.38337 43 47 -0.15678 43 49 0.28322 44 49 0.33062 45 49 -0.11468 45 50 -0.25711 15 Singlet-A 9.1588 135.37 0.0038 0.000 42 48 -0.36003 43 49 -0.16183 44 49 0.54302 16 Singlet-A 9.1706 135.20 0.0018 0.000 42 48 0.10441 44 49 0.15528 45 49 -0.38222 45 50 0.54898 17 Singlet-A 9.2203 134.47 0.0023 0.000 42 48 0.23175 43 49 -0.28871 44 49 0.14655 44 50 0.55875 18 Singlet-A 9.2254 134.39 0.0104 0.000 42 48 -0.30625 43 49 0.47619 43 50 -0.11033 44 50 0.37803 19 Singlet-A 9.3278 132.92 0.0007 0.000 42 49 -0.12599 43 49 0.17089 43 50 0.66231 20 Singlet-A 9.3768 132.22 0.0001 0.000 40 47 0.68314 PT5253.100S Wed Oct 12 17:07:07 2022 -24.65793 -24.65657 -24.65613 -19.16814 -19.13840 -19.13764 -19.13557 -19.13239 -19.12452 -6.87685 -1.21454 -1.17123 -1.16924 -1.06795 -1.03166 -1.02764 -1.02106 -1.01612 -1.00632 -0.59995 -0.58796 -0.54962 -0.54809 -0.54223 -0.54099 -0.53486 -0.52571 -0.51370 -0.50564 -0.44518 -0.43683 -0.43290 -0.42159 -0.41503 -0.41124 -0.40858 -0.40259 -0.39508 -0.38712 -0.38165 -0.36751 -0.34570 -0.33619 -0.33197 -0.33031 -0.32237 -0.00523 0.01622 0.02864 0.02978 0.06957 0.07489 0.08226 0.09822 0.11660 0.12168 0.12496 0.13999 0.14333 0.14569 0.15408 0.16244 0.16447 0.17273 0.17516 0.17976 0.18277 0.19081 0.19822 0.20868 0.21349 0.21519 0.21568 0.23100 0.24306 0.25150 0.25680 0.25863 0.26716 0.26812 0.27966 0.28106 0.28650 0.29343 0.30670 0.30966 0.32390 0.32680 0.33520 0.34419 0.34874 0.36394 0.36999 0.38698 0.39697 0.42037 0.44329 0.45258 0.47640 0.48608 0.50075 0.50642 0.51367 0.51458 0.53300 0.53919 0.54945 0.55917 0.56340 0.57490 0.58554 0.61064 0.63392 0.64650 0.65880 0.66319 0.70649 0.76102 0.93827 0.94358 0.94703 0.95597 0.95954 0.97312 0.98581 0.99288 1.00003 1.00289 1.01291 1.02791 1.04232 1.07403 1.07982 1.09071 1.10066 1.10842 1.11723 1.17560 1.21869 1.23565 1.24208 1.24894 1.27668 1.28090 1.29175 1.31117 1.31187 1.33025 1.34051 1.36385 1.36775 1.37897 1.38418 1.39518 1.40087 1.41112 1.41611 1.43168 1.43957 1.45371 1.46561 1.48614 1.50634 1.52432 1.55016 1.56013 1.58884 1.59476 1.61745 1.62598 1.66139 1.68118 1.68573 1.72636 1.74212 1.76075 1.79333 1.80808 1.87429 1.94857 1.96589 2.00684 2.01518 2.02569 2.03894 2.04512 2.08627 2.11753 2.19406 2.22699 2.27089 2.28429 2.31160 2.33293 2.36035 2.37257 2.41259 2.43267 2.59518 2.59926 2.61204 2.65956 2.68382 2.68789 2.70974 2.72279 2.73585 2.78603 2.82967 2.87201 3.08144 3.08350 3.09466 3.10100 3.11096 3.13040 3.15293 3.15972 3.16857 3.20624 3.22689 3.24250 3.29125 3.29525 3.31255 3.32468 3.35328 3.46107 3.59206 3.66489 3.69701 3.70995 3.71530 3.77353 3.79266 3.79691 3.80209 3.81346 3.83041 3.83459 3.87555 3.88076 3.88683 3.89561 3.90590 3.91722 3.93449 3.94891 3.96350 4.07941 4.23541 4.24914 4.37901 4.64037 4.65562 4.98878 4.99501 4.99749 5.01307 5.02991 5.06456 5.34992 5.36438 5.37988 5.39119 5.42725 5.53293 5.61122 5.62659 5.64406 5.65815 5.67103 5.77216 6.29084 6.33160 6.34945 6.39050 6.42291 6.44192 6.49594 6.63022 6.65985 14.53193 49.85834 49.87253 49.88484 49.90544 49.92957 49.95168 66.81950 66.82844 66.84631 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 B F F F O H H H H H O H O H H H O H O H O H 0.927419 -0.411385 -0.407312 -0.405765 -0.868698 0.570764 0.587931 0.313584 0.396056 0.312650 -0.769340 0.434139 -0.750102 0.334505 0.338654 0.433502 -0.697477 0.308937 -0.652847 0.322722 -0.639766 0.321829 -0.00000 2.7712 4.9512 -2.5136 6.2058 -71.0306 -53.8266 -61.9398 -3.2917 -2.8110 7.8436 -8.7650 8.4391 0.3259 -3.2917 -2.8110 7.8436 52.8402 43.6991 -23.6907 23.7565 31.6833 -15.8650 -11.2088 -6.8995 17.1248 9.0496 -2170.2050 -498.2163 -371.1768 28.4869 -12.7152 -48.3335 21.0516 32.1449 29.7375 -316.4725 -320.7896 -193.6782 24.9053 -57.9637 -25.9204 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 LAMSABHI 12-Oct-2022 0 Electronic spectrum 6Agua-BF3 CONF44 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5885518 RMSD=2.147e-09 PG=C01 [X(B1F3H12O6)] 0 0.8139739174 0.3478270139 0.0413641269 0 -0.2356169139 0.8573342251 0.8392407163 0 1.0439839051 1.1889458818 -1.0515876319 0 1.9717113561 0.2245614621 0.8300784607 0 0.4626953283 -1.0094408719 -0.4756565806 0 0.2954657185 -1.7183634324 0.2477005768 0 -0.2913764164 -1.0382703751 -1.1762299137 0 -3.2732617602 1.7273814446 -0.0009052919 0 -1.8676706408 1.9394515803 -1.8338645703 0 0.7948622613 -0.6823040077 3.7984727865 0 -1.4028110252 -1.0317254164 -2.213008134 0 -1.4758225779 -0.0773557488 -2.4653412058 0 0.0740041287 -2.709265766 1.3968054413 0 0.5685906924 -3.525770089 1.2482496531 0 -1.1180792998 -1.4928157025 -3.0127812265 0 0.5203331072 -2.2596490813 2.153508525 0 -1.4036942199 1.6586206547 -2.6528323683 0 -0.4675929248 1.7369544111 -2.4179893613 0 -2.4871112368 2.2656285201 -0.157894284 0 -1.7665447521 1.7884362878 0.2858081554 0 1.4032781566 -1.1923166577 3.2484852046 0 1.6996789219 -0.5703151627 2.5644173228 Gaussian 16 12-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.814,.3478,.0414;-.2356,.8573,.8392;1.044,1.1889,-1.0516;1.9717,.2246,.8301;.4627,-1.0094,-.4757;.2955,-1.7184,.2477;-.2914,-1.0383,-1.1762;-3.2733,1.7274,-.0009;-1.8677,1.9395,-1.8339;.7949,-.6823,3.7985;-1.4028,-1.0317,-2.213;-1.4758,-.0774,-2.4653;.074,-2.7093,1.3968;.5686,-3.5258,1.2483;-1.1181,-1.4928,-3.0128;.5203,-2.2596,2.1535;-1.4037,1.6586,-2.6528;-.4676,1.737,-2.418;-2.4871,2.2656,-.1579;-1.7665,1.7884,.2858;1.4033,-1.1923,3.2485;1.6997,-.5703,2.5644; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CO #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 6Agua-BF3 CONF44 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 558 A 498 A 498 712 558 46 46 672.6730619223 22 22 22 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) -0.0212840842 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.413452 0.000000 1.398188 2.307071 0.000000 1.406279 2.296254 2.308979 0.000000 1.494283 2.387770 2.345740 2.346239 0.000000 2.140226 2.695587 3.271219 2.631334 1.026539 0.000000 2.150721 2.767408 2.599849 3.277436 1.029688 1.683594 0.000000 4.313983 3.269574 4.475763 5.518944 4.655423 4.966969 4.233422 0.000000 3.638814 3.313619 3.106919 4.977780 3.996411 4.731985 3.432785 2.319569 0.000000 3.895818 3.491336 5.204491 3.319449 4.299481 3.732399 5.104341 6.065599 6.759135 0.000000 3.449564 3.774535 3.502440 4.714449 2.549314 3.067687 1.519947 4.000582 3.031128 6.410130 0.000000 3.421625 3.651303 3.154623 4.778748 2.930099 3.631937 1.997017 3.544194 2.149377 6.690093 0.989861 0.000000 3.424995 3.623173 4.704417 3.539748 2.558632 1.533419 3.089699 5.730761 5.984806 3.224316 4.245689 4.923930 0.000000 4.064670 4.475002 5.267238 4.025991 3.052045 2.083846 3.578449 6.626901 6.730783 3.826243 4.699680 5.464608 0.966108 0.000000 4.055687 4.597827 3.963918 5.221471 3.028118 3.560860 2.064696 4.907737 3.705697 7.121057 0.966081 1.559230 4.727078 5.013396 0.000000 3.368428 3.466172 4.737052 3.166902 2.911847 1.993906 3.638378 5.910099 6.263717 2.295494 4.926738 5.484598 0.986896 1.557204 5.473845 0.000000 3.727590 3.768427 2.962382 5.057722 3.916894 4.764898 3.269683 3.245416 0.982267 7.206450 2.726061 1.747561 6.136904 6.781317 3.184759 6.492737 0.000000 3.101694 3.381877 2.110031 4.334453 3.490097 4.430280 3.045471 3.703264 1.530498 6.789036 2.929546 2.076172 5.883440 6.497019 3.347884 6.152027 0.968284 0.000000 3.822935 2.836688 3.798232 5.002314 4.419096 4.876416 4.095608 0.965602 1.816308 5.925749 4.033825 3.440435 5.807407 6.697377 4.914319 5.904697 2.786928 3.076683 0.000000 2.965499 1.875361 3.169714 4.088581 3.657521 4.068290 3.507698 1.534969 2.127450 5.000418 3.785459 3.336843 4.985104 5.883871 4.697639 5.010500 2.963802 3.000075 0.971494 0.000000 3.606237 3.562514 4.928502 2.859956 3.845435 3.241710 4.740642 6.399469 6.807155 0.965800 6.142299 6.494626 2.738033 3.184753 6.756552 1.765719 7.129690 6.647535 6.220606 5.264040 0.000000 2.827235 2.959694 4.074362 1.927112 3.311346 2.942279 4.263300 6.049002 6.194336 1.534317 5.715080 5.968692 2.929376 3.427298 6.316321 2.100845 6.466744 5.902960 5.743063 4.771842 0.970921 0.000000 BF3H12O6 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3003,-.4338,.755;.1101,-1.1135,-.4697;-.7893,-.6509,1.604;1.4938,-.8823,1.3482;.4274,1.0364,.5198;1.2163,1.3129,-.0759;-.4305,1.5141,.21;-2.4073,-1.0111,-2.5535;-3.1444,-.4925,-.4162;3.5027,-1.3961,-1.2439;-1.7223,2.1783,-.2378;-2.411,1.4936,-.0461;2.4244,1.6298,-.9655;2.9624,2.3329,-.579;-1.9308,2.927,.336;2.9646,.8072,-.8905;-3.3683,.0852,.346;-2.781,-.232,1.0475;-2.4023,-1.5087,-1.726;-1.4955,-1.4208,-1.3886;3.6561,-.7748,-.5206;3.0014,-1.0146,.1551; 1.1554421 0.5357758 0.4947269 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= 498 RedAO= T EigKep= 4.60D-05 NBF= 498 NBsUse= 498 1.00D-06 EigRej= -1.00D+00 NBFU= 498 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= 558 558 558 558 558 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.593123296983 -783.627500567189 -0.034377270206 -783.627663367159 -0.000162799970 -783.627818938348 -0.000155571189 -783.627828544942 -0.000009606595 -783.627829381986 -0.000000837044 -783.627829413377 -0.000000031391 -783.627829423233 -0.000000009856 -783.627829423243 -0.000000000010 -783.627829423318 -0.000000000074 -783.627829423 10 7.809455739626e+02 -3.204139815411e+03 9.669045110166e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886804258 LenY= 1886492336 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. PT2533.100S Wed Oct 12 17:12:27 2022 -24.65588 -24.65450 -24.65399 -19.16601 -19.13799 -19.13718 -19.13523 -19.13208 -19.12425 -6.86622 -1.21053 -1.16790 -1.16606 -1.06562 -1.03042 -1.02627 -1.01974 -1.01477 -1.00498 -0.59638 -0.58561 -0.54761 -0.54595 -0.54084 -0.53930 -0.53311 -0.52398 -0.51086 -0.50278 -0.44434 -0.43572 -0.43158 -0.42126 -0.41455 -0.41065 -0.40781 -0.40201 -0.39483 -0.38684 -0.38081 -0.36705 -0.34559 -0.33609 -0.33214 -0.33047 -0.32254 -0.00564 0.01553 0.02751 0.02919 0.06701 0.07306 0.08129 0.09496 0.11507 0.11932 0.12131 0.13750 0.14056 0.14270 0.15067 0.16057 0.16245 0.16966 0.17100 0.17517 0.17968 0.18752 0.19647 0.20414 0.20557 0.20942 0.21207 0.22140 0.23810 0.24432 0.25090 0.25294 0.25628 0.26318 0.26904 0.27212 0.27926 0.28120 0.29408 0.30298 0.30940 0.31203 0.31267 0.33124 0.33771 0.35899 0.36551 0.37349 0.38214 0.39076 0.41352 0.41728 0.42584 0.43969 0.45704 0.46885 0.47774 0.48363 0.49739 0.50684 0.51383 0.52008 0.52960 0.53715 0.54236 0.55623 0.56128 0.56289 0.58348 0.59342 0.60636 0.62003 0.62728 0.64630 0.66133 0.66619 0.67643 0.69190 0.70687 0.70910 0.71468 0.73544 0.73847 0.74533 0.76610 0.77867 0.79044 0.80266 0.80623 0.82094 0.82980 0.83433 0.83958 0.86213 0.87153 0.88679 0.91040 0.91697 0.92295 0.94146 0.95509 0.96118 0.97349 0.97790 0.98102 0.99041 1.00009 1.01031 1.01724 1.02188 1.03316 1.04427 1.05128 1.07032 1.07918 1.08992 1.09590 1.11093 1.11575 1.12196 1.13098 1.13700 1.15809 1.16190 1.17427 1.18121 1.19473 1.20419 1.21291 1.22448 1.23785 1.24654 1.25497 1.26128 1.27486 1.29274 1.30086 1.30706 1.31270 1.31566 1.33530 1.34566 1.35840 1.36309 1.37927 1.39210 1.39739 1.40514 1.42566 1.43740 1.45204 1.45608 1.46925 1.47544 1.48161 1.50045 1.51986 1.53110 1.54457 1.56614 1.58034 1.58959 1.59598 1.61072 1.62563 1.63317 1.64629 1.65711 1.67147 1.67896 1.68649 1.71829 1.72191 1.74749 1.75578 1.78650 1.80303 1.81151 1.83210 1.85939 1.89361 1.91036 1.94186 1.97616 1.98946 2.01962 2.03091 2.10010 2.12828 2.16367 2.18267 2.22205 2.25316 2.26513 2.28806 2.30009 2.34977 2.35494 2.40788 2.51863 2.56917 2.63397 2.63881 2.67283 2.68975 2.72448 2.73852 2.76069 2.77058 2.79543 2.80206 2.81906 2.83174 2.84075 2.86944 2.89078 2.96830 3.03303 3.11578 3.12221 3.13748 3.15370 3.18666 3.20756 3.23227 3.24666 3.25147 3.28103 3.30530 3.32218 3.33596 3.34243 3.35884 3.38562 3.39536 3.40507 3.43378 3.43960 3.44811 3.46967 3.48555 3.50444 3.50729 3.51713 3.52963 3.54147 3.58768 3.62913 3.66487 3.69941 3.71448 3.72426 3.78634 3.83520 3.84280 3.88567 3.96834 4.02464 4.02907 4.03570 4.04926 4.10877 4.11520 4.16354 4.16872 4.19049 4.20578 4.24028 4.27373 4.28134 4.28511 4.32094 4.32594 4.33684 4.40770 4.60548 4.62360 4.62838 4.62991 4.63275 4.66669 4.67805 4.69481 4.70388 4.71137 4.73196 4.74081 4.76398 4.77350 4.78303 4.81186 4.82823 4.84418 4.86106 4.86698 4.91104 4.92772 4.94243 4.94991 4.96687 5.00777 5.02271 5.02629 5.04307 5.05259 5.07405 5.08508 5.10443 5.11867 5.13210 5.15707 5.16696 5.17349 5.19119 5.21394 5.23025 5.25761 5.26105 5.29267 5.29635 5.30326 5.31013 5.32543 5.33417 5.35746 5.38180 5.38885 5.41524 5.42806 5.43937 5.44288 5.45471 5.48699 5.50571 5.55287 5.56677 5.59379 5.60237 5.60916 5.61473 5.63901 5.65173 5.66463 5.69720 5.71441 5.72834 5.75219 5.76405 5.80308 5.80674 5.80750 5.86424 5.90413 5.93895 6.08790 6.42892 6.44554 6.49457 6.51209 6.56447 6.56701 6.63676 6.63993 6.64101 6.65637 6.66891 6.70418 6.72404 6.74870 6.76226 6.78237 6.85828 6.89963 6.91554 6.93372 6.94977 6.94994 6.97516 6.99084 7.00584 7.02195 7.02569 7.04981 7.05903 7.08295 7.09950 7.13380 7.17631 7.22251 7.34891 7.36583 7.39948 7.42856 7.45119 7.64140 8.05025 8.05901 14.36019 14.36286 14.37202 14.38079 14.38395 14.39552 14.40532 14.40972 14.41552 14.42432 14.43610 14.44528 14.44760 14.45082 14.45977 14.47540 14.47844 14.59988 14.66941 14.67402 14.67627 14.67827 14.69652 14.77762 14.93492 15.04063 15.04525 15.07813 15.07856 15.08821 16.00184 19.32203 19.34631 19.35825 19.36431 19.37952 19.38800 19.41410 19.42106 19.44212 19.45501 19.52158 19.56672 19.57544 19.61833 19.63601 50.00182 50.01652 50.02069 50.02685 50.05214 50.11058 66.98383 67.06153 67.06707 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 B F F F O H H H H H O H O H H H O H O H O H 1.302625 -0.484812 -0.446418 -0.490000 -1.160277 0.668148 0.683001 0.287806 0.439738 0.284897 -0.834239 0.510423 -0.811853 0.303624 0.307150 0.498128 -0.775967 0.331837 -0.719457 0.411348 -0.667976 0.362274 -0.00000 2.6785 4.9636 -2.5551 6.1920 -69.3789 -53.4567 -61.5152 -3.0630 -2.7237 7.5900 -7.9286 7.9935 -0.0649 -3.0630 -2.7237 7.5900 51.0086 43.2266 -23.2261 22.5219 30.9181 -16.3280 -10.9746 -6.4554 16.1878 8.4724 -2125.0279 -496.0969 -370.5771 28.5420 -12.4592 -45.1463 20.5019 31.6628 28.2292 -315.4449 -318.6333 -191.8549 26.3026 -55.9440 -25.1475 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 LAMSABHI 12-Oct-2022 0 Single Point 6Agua-BF3 CONF44 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.6278294 RMSD=2.550e-09 Dipole=-0.6309516,-2.3351122,0.2894149 Quadrupole=-4.0955088,-0.0455001,4.1410089,-0.6146409,-3.6122705,6.7658001 PG=C01 [X(B1F3H12O6)] 0 0.8139739174 0.3478270139 0.0413641269 0 -0.2356169139 0.8573342251 0.8392407163 0 1.0439839051 1.1889458818 -1.0515876319 0 1.9717113561 0.2245614621 0.8300784607 0 0.4626953283 -1.0094408719 -0.4756565806 0 0.2954657185 -1.7183634324 0.2477005768 0 -0.2913764164 -1.0382703751 -1.1762299137 0 -3.2732617602 1.7273814446 -0.0009052919 0 -1.8676706408 1.9394515803 -1.8338645703 0 0.7948622613 -0.6823040077 3.7984727865 0 -1.4028110252 -1.0317254164 -2.213008134 0 -1.4758225779 -0.0773557488 -2.4653412058 0 0.0740041287 -2.709265766 1.3968054413 0 0.5685906924 -3.525770089 1.2482496531 0 -1.1180792998 -1.4928157025 -3.0127812265 0 0.5203331072 -2.2596490813 2.153508525 0 -1.4036942199 1.6586206547 -2.6528323683 0 -0.4675929248 1.7369544111 -2.4179893613 0 -2.4871112368 2.2656285201 -0.157894284 0 -1.7665447521 1.7884362878 0.2858081554 0 1.4032781566 -1.1923166577 3.2484852046 0 1.6996789219 -0.5703151627 2.5644173228