Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF42 gas EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6778,1.5224,1.414;1.4963,.696,1.4752;.8456,2.1396,.6453;2.4412,-.5529,.5771;.6974,.8104,-2.3625;-.1788,.498,-2.0439;-1.4527,.1292,1.0157;-.1953,1.0457,1.2515;.6765,.7705,-3.321;-2.2763,.4876,1.3534;2.2756,-.264,1.5165;1.7626,-1.0078,1.928;.5575,-2.1493,2.3092;.0459,-2.1914,1.488;-.0588,-1.7902,2.9518;1.0877,2.9716,-.7284;1.0101,2.3121,-1.4453;.4294,3.6456,-.9071;2.341,-1.0569,-1.0109;1.7303,-1.7991,-1.0171;1.8931,-.3783,-1.545;-1.7008,-.7106,-.1555;-.6844,-1.6922,-.2129;-2.9481,-1.2823,-.1044;-1.5954,.0678,-1.3546; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071794/Gau-345.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071794/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF42/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-BF3/ CONF42 gas 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 4 5 5 5 6 7 7 7 11 12 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 17 25 8 10 22 12 13 14 15 17 18 20 21 23 24 25 1.1647 1.0 1.008 1.2372 1.6242 0.9967 1.6691 0.9833 0.9596 1.7872 1.6331 1.5737 0.9596 1.4624 0.9928 1.7031 0.9684 0.9601 0.9771 0.959 0.9612 0.9728 1.4141 1.373 1.4335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 3 6 6 9 8 8 10 2 2 4 11 12 12 14 3 3 17 5 4 4 20 7 7 7 23 23 24 6 1 1 1 5 5 5 7 7 7 11 11 11 12 13 13 13 16 16 16 17 19 19 19 22 22 22 22 22 22 25 3 8 8 9 17 17 10 22 22 4 12 12 13 14 15 15 17 18 18 16 20 21 21 23 24 25 24 25 25 22 111.1309 106.3577 108.2554 106.9145 104.8741 123.4622 114.5532 126.1543 110.5308 107.3402 105.6412 105.0334 163.8411 102.3119 110.6889 104.1665 105.2483 114.5396 106.4485 163.2247 106.1065 109.8341 104.036 108.0106 111.3079 110.2231 111.4337 106.8645 108.9054 124.0491 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 1 11 5 1 1 1 11 5 1 2 3 4 6 8 2 3 4 6 8 11 16 19 25 7 11 16 19 25 7 5 19 3 1 5 5 19 3 1 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.1483 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.5865 173.7109 173.5625 179.3136 185.5588 176.0201 191.9606 178.6656 172.6373 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2 2 3 3 3 3 8 8 2 2 8 8 9 17 2 2 12 12 6 9 8 8 8 10 10 10 2 4 11 11 12 3 18 7 23 24 1 1 1 1 1 1 1 1 1 1 1 1 5 5 11 11 11 11 5 5 7 7 7 7 7 7 11 11 12 12 13 16 16 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 25 25 19 19 19 19 17 17 22 22 22 22 22 22 12 12 13 13 14 17 17 25 25 25 10 22 10 22 4 12 4 12 17 18 17 18 22 22 20 21 20 21 16 16 23 24 25 23 24 25 13 13 14 15 15 5 5 6 6 6 150.1388 -62.9501 -91.6194 55.2917 -39.6177 -150.0618 76.8905 -33.5537 60.5336 175.8408 -53.2804 62.0268 142.0016 -85.444 -99.1133 10.3618 9.6882 119.1634 44.706 167.1437 63.1866 -174.1801 -53.2284 -151.4091 -28.7758 92.1759 48.6239 -64.6839 22.792 -87.707 -115.3434 9.9443 -112.0156 78.5832 -38.5454 -159.039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 337 A 326 A 508 337 819.4782177892 25 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= 326 RedAO= T EigKep= 1.77D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 50 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00069 0.00137 0.00247 0.00323 0.00447 0.00570 0.00796 0.01005 0.01140 0.01401 0.01790 0.01974 0.02339 0.02774 0.03151 0.03355 0.03417 0.03661 0.04376 0.04541 0.04746 0.05684 0.05821 0.06239 0.06474 0.06951 0.07085 0.07346 0.08075 0.09157 0.09250 0.09559 0.10013 0.11257 0.11849 0.12511 0.13076 0.13195 0.14475 0.14713 0.15910 0.17437 0.18039 0.19688 0.20340 0.23185 0.23965 0.32621 0.35027 0.39288 0.40913 0.44563 0.46839 0.47671 0.49391 0.49676 0.50595 0.51987 0.52989 0.53765 0.55317 0.55545 0.55602 0.55697 0.56594 0.75675 0.84873 3.17863 -4.43536538e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2.09381 1.88792 1.92668 2.51892 3.08542 1.87212 3.28388 1.85645 1.81844 3.34802 3.16797 2.89610 1.81534 2.76151 1.85929 3.34893 1.83801 1.81584 1.85416 1.81642 1.83279 1.83423 2.72177 2.60585 2.71591 1.91008 1.88567 1.89320 1.86654 1.87326 2.20683 2.10352 2.19320 1.94177 1.83084 1.87079 1.82527 2.76333 1.82918 2.30260 1.86798 1.94076 2.15292 1.87952 2.84647 1.77425 2.04575 1.81452 1.87480 1.94698 1.92661 1.93811 1.85365 1.92103 2.35561 3.08333 3.00537 2.97107 2.96425 3.10549 3.19169 3.12049 3.41498 3.21687 3.05870 2.53853 -0.92706 -1.69871 1.11888 -0.78111 -2.69949 1.25540 -0.66298 1.24461 -2.77238 -0.76356 1.50264 2.68738 -1.14580 -1.31106 0.58739 0.58800 2.48645 0.93305 -3.12336 0.93337 3.06110 -1.08043 -2.52632 -0.39859 1.74307 1.05262 -0.88490 -0.03770 -2.30887 -2.50443 -0.17625 -2.58405 1.22892 -0.79812 -2.89751 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00004 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00006 -0.00001 -0.00004 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 -0.00000 -0.00002 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00013 0.00005 -0.00002 0.00024 -0.00028 0.00004 -0.00024 0.00002 -0.00001 0.00030 -0.00032 0.00010 0.00000 -0.00002 -0.00001 0.00010 -0.00002 -0.00000 -0.00003 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00010 -0.00001 0.00004 -0.00029 0.00001 -0.00005 -0.00007 -0.00002 -0.00004 0.00019 -0.00014 0.00003 0.00018 0.00008 0.00000 0.00009 -0.00016 -0.00002 -0.00001 -0.00006 0.00014 -0.00003 0.00001 0.00001 -0.00003 -0.00002 0.00002 0.00000 0.00005 -0.00007 0.00016 0.00016 -0.00019 -0.00006 0.00002 0.00007 0.00000 -0.00032 -0.00009 -0.00016 -0.00064 -0.00028 -0.00076 0.00040 0.00052 0.00029 0.00041 -0.00015 -0.00021 -0.00008 -0.00014 -0.00068 -0.00104 -0.00014 -0.00016 0.00003 0.00001 0.00016 -0.00012 0.00049 0.00048 0.00047 0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00023 -0.00058 -0.00027 -0.00005 0.00011 0.00114 0.00113 0.00113 -0.00007 -0.00001 0.00001 0.00008 0.00007 -0.00002 0.00017 -0.00002 -0.00000 -0.00011 0.00019 -0.00007 -0.00000 -0.00005 0.00001 -0.00009 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00002 0.00003 -0.00001 0.00007 -0.00001 -0.00008 0.00002 0.00006 0.00004 0.00004 -0.00003 -0.00004 -0.00001 0.00001 -0.00002 -0.00007 -0.00006 0.00000 -0.00007 0.00001 -0.00014 0.00001 0.00002 0.00003 -0.00002 -0.00002 -0.00001 -0.00000 -0.00017 0.00005 -0.00003 -0.00013 0.00001 0.00005 0.00006 0.00005 -0.00008 0.00002 0.00001 -0.00004 -0.00001 -0.00004 -0.00001 -0.00008 -0.00007 -0.00006 -0.00005 0.00015 0.00004 0.00017 0.00006 -0.00019 -0.00012 -0.00015 -0.00016 -0.00010 -0.00012 0.00053 0.00059 -0.00006 -0.00005 -0.00005 -0.00007 -0.00006 -0.00006 0.00011 0.00006 -0.00014 -0.00011 0.00001 -0.00052 -0.00038 0.00001 0.00000 0.00003 -0.00021 0.00005 -0.00001 0.00033 -0.00020 0.00002 -0.00007 0.00000 -0.00001 0.00019 -0.00013 0.00004 -0.00000 -0.00007 -0.00000 0.00001 -0.00002 -0.00000 -0.00002 0.00000 -0.00001 -0.00000 -0.00001 -0.00002 0.00005 -0.00004 -0.00012 0.00001 0.00003 -0.00023 0.00000 -0.00013 -0.00004 0.00004 0.00000 0.00022 -0.00017 -0.00001 0.00018 0.00009 -0.00002 0.00002 -0.00021 -0.00001 -0.00008 -0.00006 0.00000 -0.00002 0.00003 0.00004 -0.00006 -0.00003 0.00002 -0.00000 -0.00012 -0.00002 0.00014 0.00003 -0.00018 -0.00000 0.00007 0.00012 -0.00008 -0.00031 -0.00009 -0.00020 -0.00065 -0.00032 -0.00076 0.00032 0.00044 0.00023 0.00036 -0.00000 -0.00018 0.00010 -0.00008 -0.00087 -0.00116 -0.00029 -0.00033 -0.00007 -0.00011 0.00068 0.00047 0.00043 0.00043 0.00042 -0.00006 -0.00006 -0.00007 0.00008 0.00006 -0.00038 -0.00070 -0.00027 -0.00057 -0.00027 0.00114 0.00113 0.00116 2.09360 1.88796 1.92666 2.51925 3.08522 1.87213 3.28381 1.85645 1.81843 3.34821 3.16784 2.89614 1.81534 2.76144 1.85929 3.34894 1.83799 1.81584 1.85415 1.81642 1.83278 1.83423 2.72176 2.60582 2.71596 1.91004 1.88555 1.89321 1.86657 1.87303 2.20683 2.10338 2.19315 1.94181 1.83085 1.87101 1.82510 2.76332 1.82936 2.30270 1.86796 1.94078 2.15271 1.87950 2.84639 1.77419 2.04575 1.81451 1.87483 1.94702 1.92656 1.93808 1.85367 1.92103 2.35549 3.08330 3.00551 2.97109 2.96407 3.10549 3.19176 3.12061 3.41490 3.21656 3.05861 2.53834 -0.92771 -1.69903 1.11812 -0.78079 -2.69904 1.25564 -0.66262 1.24461 -2.77255 -0.76346 1.50256 2.68650 -1.14697 -1.31134 0.58707 0.58792 2.48634 0.93373 -3.12290 0.93379 3.06153 -1.08001 -2.52638 -0.39864 1.74301 1.05270 -0.88484 -0.03807 -2.30956 -2.50470 -0.17682 -2.58433 1.23006 -0.79700 -2.89635 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000013 0.001413 0.000367 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.217446e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 4 5 5 5 6 7 7 7 11 12 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 17 25 8 10 22 12 13 14 15 17 18 20 21 23 24 25 1.108 0.999 1.0196 1.333 1.6327 0.9907 1.7378 0.9824 0.9623 1.7717 1.6764 1.5326 0.9606 1.4613 0.9839 1.7722 0.9726 0.9609 0.9812 0.9612 0.9699 0.9706 1.4403 1.379 1.4372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 3 6 6 9 8 8 10 2 2 4 11 12 12 14 3 3 17 5 4 4 20 7 7 7 23 23 24 6 1 1 1 5 5 5 7 7 7 11 11 11 12 13 13 13 16 16 16 17 19 19 19 22 22 22 22 22 22 25 3 8 8 9 17 17 10 22 22 4 12 12 13 14 15 15 17 18 18 16 20 21 21 23 24 25 24 25 25 22 109.4394 108.0408 108.4724 106.945 107.3299 126.4422 120.5227 125.6609 111.2553 104.8996 107.1882 104.5801 158.3271 104.8044 131.9295 107.0275 111.1972 123.3532 107.6883 163.0907 101.657 117.2126 103.9646 107.4183 111.5535 110.3869 111.0456 106.2063 110.067 134.9667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 11 5 1 1 1 11 5 2 3 4 6 8 2 3 4 6 11 16 19 25 7 11 16 19 25 5 19 3 1 5 5 19 3 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 176.6616 -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 = 0.0 172.1952 170.2296 169.839 177.9315 182.8703 178.7908 195.6641 184.3129 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 2 2 3 3 3 3 8 8 2 2 8 8 9 17 2 2 12 12 6 9 8 8 8 10 10 10 2 4 11 11 12 3 18 7 23 1 1 1 1 1 1 1 1 1 1 1 1 5 5 11 11 11 11 5 5 7 7 7 7 7 7 11 11 12 12 13 16 16 22 22 7 7 7 7 11 11 11 11 16 16 16 16 25 25 19 19 19 19 17 17 22 22 22 22 22 22 12 12 13 13 14 17 17 25 25 10 22 10 22 4 12 4 12 17 18 17 18 22 22 20 21 20 21 16 16 23 24 25 23 24 25 13 13 14 15 15 5 5 6 6 145.4473 -53.1166 -97.3289 64.1072 -44.7543 -154.6692 71.9292 -37.9858 71.311 -158.8454 -43.7488 86.0949 153.9753 -65.6495 -75.118 33.6552 33.6898 142.4629 53.4596 -178.9555 53.478 175.388 -61.9039 -144.7473 -22.8373 99.8708 60.3109 -50.701 -2.1599 -132.2884 -143.4933 -10.0986 -148.0554 70.4117 -45.7291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0265043581 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6779,1.5224,1.414;1.4963,.696,1.4752;.8456,2.1396,.6453;2.4412,-.5529,.5771;.6974,.8104,-2.3625;-.1788,.498,-2.0439;-1.4527,.1292,1.0157;-.1953,1.0457,1.2515;.6765,.7705,-3.321;-2.2763,.4876,1.3534;2.2756,-.264,1.5165;1.7626,-1.0078,1.928;.5575,-2.1493,2.3092;.0459,-2.1914,1.488;-.0588,-1.7902,2.9518;1.0877,2.9716,-.7284;1.0101,2.3121,-1.4453;.4294,3.6456,-.9071;2.341,-1.0569,-1.0109;1.7302,-1.7991,-1.0171;1.8931,-.3783,-1.545;-1.7008,-.7106,-.1555;-.6844,-1.6922,-.2129;-2.9481,-1.2823,-.1044;-1.5954,.0678,-1.3546; 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0.7063912 0.6163910 0.4710185 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 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= 326 RedAO= T EigKep= 1.75D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 1.06331126e+00 -8.32739758e-01 -5.55388193e-01 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 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.000391919 0.002759828 0.000342210 -0.000514407 0.000366639 -0.000139853 -0.000275387 -0.000726350 0.001707782 0.000128584 0.000024546 0.000874337 0.003899443 0.000784349 0.002308930 -0.002995895 -0.000948860 -0.000172646 0.002095869 0.001956090 0.002920741 -0.001245221 -0.000995913 -0.000668221 -0.000278332 -0.000046473 -0.003183460 -0.002139431 -0.000131725 0.000358704 0.003067936 -0.001682296 0.000859735 0.000679240 -0.000069421 -0.000137904 0.003516765 -0.000307440 0.000888779 -0.003416623 0.000204330 -0.004670323 -0.002552164 0.000139858 0.002813910 0.001912931 -0.000186022 0.002147898 -0.000599743 -0.001530107 -0.002784426 -0.001579670 0.003183547 -0.001213576 0.003121862 0.000715719 0.001108209 -0.003056746 -0.003197137 -0.000505060 -0.001669132 0.001925452 -0.002433045 -0.002708117 0.000754665 0.001431295 0.009097234 -0.004622512 0.001834536 -0.006924970 -0.002991657 0.001293291 0.002044057 0.004620889 -0.004981844 0.009097234 0.002465751 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.030708973511 -860.030709333274 -0.000000359763 -860.030709332279 0.000000000995 -860.030709337890 -0.000000005611 -860.030709337984 -0.000000000095 -860.030709337986 -0.000000000001 -860.030709338 6 8.574112681367e+02 -3.674348996947e+03 1.139942869971e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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) PT20728.700S Mon Apr 24 22:52:28 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.718881 0.499927 0.464114 0.419587 -0.682727 0.302822 -0.840443 0.430988 0.313659 0.308716 -0.702837 0.417510 -0.531838 0.273901 0.254590 -0.642061 0.372903 0.275563 -0.574768 0.263411 0.349039 0.930714 -0.448460 -0.330615 -0.404814 -0.00000 -24.65217 -24.64662 -24.63091 -19.17859 -19.16894 -19.16165 -19.14701 -19.14421 -19.13488 -19.13293 -6.85846 -1.19922 -1.15905 -1.15193 -1.08645 -1.06039 -1.04785 -1.04142 -1.03020 -1.02018 -1.01802 -0.59494 -0.59435 -0.58362 -0.58243 -0.57339 -0.56277 -0.55452 -0.54220 -0.52467 -0.50580 -0.49680 -0.46444 -0.44877 -0.43788 -0.43028 -0.42472 -0.41653 -0.41066 -0.40389 -0.39736 -0.39001 -0.38786 -0.36983 -0.36289 -0.36060 -0.35700 -0.35018 -0.33739 -0.33086 -0.32673 -0.02296 -0.00080 0.01539 0.02386 0.05151 0.05417 0.06960 0.08099 0.08628 0.10808 0.10938 0.11366 0.12085 0.12386 0.13200 0.14070 0.14544 0.15366 0.16078 0.16862 0.17407 0.18229 0.18531 0.18638 0.20359 0.20513 0.21418 0.22198 0.22281 0.22578 0.23482 0.24350 0.24736 0.25509 0.25798 0.26597 0.27097 0.28049 0.28620 0.29010 0.29671 0.30338 0.30452 0.31105 0.31923 0.32283 0.32956 0.33868 0.34375 0.35682 0.37172 0.37633 0.38904 0.40200 0.41234 0.42711 0.43621 0.45535 0.48090 0.48344 0.49257 0.49493 0.50820 0.51480 0.52655 0.53080 0.54143 0.54784 0.56053 0.57534 0.58242 0.58618 0.60211 0.60783 0.62005 0.64143 0.64345 0.65445 0.67441 0.77459 0.91790 0.92016 0.95287 0.95581 0.97363 0.97970 0.98618 0.98742 0.99309 0.99996 1.00718 1.01017 1.03607 1.04219 1.04934 1.05339 1.07125 1.07437 1.09213 1.09447 1.10053 1.14157 1.18342 1.21002 1.23641 1.25358 1.26023 1.28054 1.28389 1.28570 1.30041 1.32074 1.32693 1.33107 1.34637 1.35154 1.37811 1.38632 1.39163 1.39770 1.40364 1.41454 1.41714 1.43744 1.44370 1.45758 1.47207 1.48895 1.49559 1.51144 1.52240 1.53516 1.54416 1.56212 1.57402 1.58902 1.61341 1.62575 1.64836 1.66465 1.69129 1.70782 1.72884 1.74641 1.77312 1.79244 1.79888 1.84594 1.87848 1.97963 1.99219 2.00026 2.02112 2.04227 2.07010 2.09117 2.13548 2.16079 2.18857 2.21687 2.23257 2.24683 2.26792 2.28534 2.31043 2.33308 2.36001 2.36197 2.42178 2.44842 2.45688 2.47886 2.51071 2.57934 2.59918 2.64025 2.66315 2.69516 2.71627 2.72880 2.76426 2.77592 2.82640 2.87427 3.04914 3.06662 3.09198 3.09472 3.11182 3.12416 3.13052 3.13642 3.14708 3.16775 3.17765 3.22123 3.23662 3.26186 3.28378 3.28767 3.29459 3.30594 3.32896 3.35306 3.49143 3.54788 3.67476 3.69059 3.69572 3.70910 3.71639 3.78849 3.80848 3.81380 3.81868 3.82931 3.83616 3.84727 3.86928 3.87589 3.89396 3.89797 3.90887 3.91607 3.92062 3.93186 3.94661 3.99807 4.09307 4.22795 4.24167 4.36472 4.65145 4.67014 4.93180 4.95827 4.96829 4.99091 5.01296 5.03721 5.11839 5.27344 5.33195 5.36447 5.38632 5.39575 5.43829 5.55427 5.60854 5.63323 5.64558 5.65291 5.66579 5.74586 5.85773 6.32305 6.34001 6.36063 6.40635 6.42117 6.46921 6.53781 6.64147 6.66978 14.55618 49.83870 49.86186 49.88986 49.89550 49.91350 49.93244 49.95209 66.83748 66.85242 66.85460 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.665263 0.466083 0.445545 0.366328 -0.683806 0.311507 -0.836538 0.483001 0.315168 0.316001 -0.629069 0.370985 -0.600886 0.289219 0.285064 -0.670001 0.386406 0.292021 -0.575326 0.267755 0.329801 0.983029 -0.465275 -0.352117 -0.429630 -0.00000 1.28881855e+00 -5.33766318e-01 -9.53993767e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2758 -1.3567 -2.4248 4.2955 -57.2674 -73.7506 -63.8552 -19.5779 3.6750 -3.7458 7.6903 -8.7928 1.1025 -19.5779 3.6750 -3.7458 28.9894 -17.6472 -16.9557 9.4984 -5.1876 -17.6331 6.7488 -30.4854 -0.7341 -0.6588 -1099.9505 -1146.4684 -569.0488 -200.0180 -22.3981 -104.6985 -46.7474 7.5186 -9.6198 -350.3314 -238.1458 -259.6185 -24.9163 46.0950 -27.4912 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0307093 5.628E-9 1.116E-5 -13.4785591,3.3248459,10.1537132,-2.2733903,-6.6037246,-8.2733249 C01 [X(B1F3H14O7)] -0.0904231 1.6587455 -0.3105656 -0.000004225 -0.000008334 0.000006481 -0.000008656 0.000018761 -0.000006931 -0.000001046 -0.000000196 -0.000000586 -0.000002262 -0.000011750 0.000015242 0.000008124 -0.000005274 0.000001670 0.000021188 0.000009358 -0.000007366 -0.000011822 -0.000030096 -0.000031618 0.000002776 0.000005550 0.000002729 0.000000811 -0.000002556 0.000003300 0.000007851 0.000009146 0.000005157 0.000002255 0.000013371 -0.000001344 0.000000128 -0.000025588 -0.000001296 0.000012412 0.000011440 -0.000004011 -0.000007961 -0.000002360 0.000002753 -0.000003961 -0.000001278 -0.000002284 0.000020690 0.000005380 -0.000000054 -0.000026927 -0.000007654 0.000002385 0.000000386 -0.000000669 0.000002529 -0.000017163 0.000008128 -0.000015124 0.000006536 -0.000000362 0.000000742 0.000001272 -0.000000405 0.000003299 -0.000002363 0.000009284 0.000041065 0.000005253 -0.000001564 -0.000008145 0.000008513 -0.000002976 -0.000005060 -0.000011808 0.000010647 -0.000003535 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5949,1.5481,1.4142;1.3832,.7783,1.5307;.8125,2.1314,.6329;2.3927,-.5144,.6663;.6847,.9276,-2.5677;-.166,.5467,-2.2573;-1.5366,.2434,.9091;-.2865,1.0715,1.2259;.6608,.9205,-3.5296;-2.4006,.5261,1.2195;2.2835,-.2022,1.6002;1.8564,-.9567,2.0652;.6855,-2.2505,2.375;.0435,-2.1841,1.6474;.1934,-2.496,3.163;1.2108,2.8936,-.755;1.0477,2.32,-1.5342;.9103,3.7794,-.9764;2.0391,-1.0521,-.9478;1.1905,-1.5047,-.8221;1.8448,-.37,-1.6104;-1.6552,-.7449,-.1608;-.5691,-1.6784,-.0078;-2.8728,-1.3909,-.1209;-1.47,-.1204,-1.442; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF42 gas EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5949,1.5481,1.4142;1.3832,.7783,1.5307;.8125,2.1314,.6329;2.3927,-.5144,.6663;.6847,.9276,-2.5677;-.166,.5467,-2.2573;-1.5366,.2434,.9091;-.2865,1.0715,1.2259;.6608,.9205,-3.5296;-2.4006,.5261,1.2195;2.2835,-.2022,1.6002;1.8564,-.9567,2.0652;.6855,-2.2505,2.375;.0435,-2.1841,1.6474;.1934,-2.496,3.163;1.2108,2.8936,-.755;1.0477,2.32,-1.5342;.9103,3.7794,-.9764;2.0391,-1.0521,-.9478;1.1905,-1.5047,-.8221;1.8448,-.37,-1.6104;-1.6552,-.7449,-.1608;-.5691,-1.6784,-.0078;-2.8728,-1.3909,-.1209;-1.47,-.1204,-1.442; Optimization 7H2O-BF3/ CONF42 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF42/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 4 5 5 5 6 7 7 7 11 12 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 17 25 8 10 22 12 13 14 15 17 18 20 21 23 24 25 1.108 0.999 1.0196 1.333 1.6327 0.9907 1.7378 0.9824 0.9623 1.7717 1.6764 1.5326 0.9606 1.4613 0.9839 1.7722 0.9726 0.9609 0.9812 0.9612 0.9699 0.9706 1.4403 1.379 1.4372 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 3 6 6 9 8 8 10 2 2 4 11 12 12 14 3 3 17 5 4 4 20 7 7 7 23 23 24 6 1 1 1 5 5 5 7 7 7 11 11 11 12 13 13 13 16 16 16 17 19 19 19 22 22 22 22 22 22 25 3 8 8 9 17 17 10 22 22 4 12 12 13 14 15 15 17 18 18 16 20 21 21 23 24 25 24 25 25 22 109.4394 108.0408 108.4724 106.945 107.3299 126.4422 120.5227 125.6609 111.2553 104.8996 107.1882 104.5801 158.3271 104.8044 131.9295 107.0275 111.1972 123.3532 107.6883 163.0907 101.657 117.2126 103.9646 107.4183 111.5535 110.3869 111.0456 106.2063 110.067 134.9667 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 1 11 5 1 1 1 11 5 1 2 3 4 6 8 2 3 4 6 8 11 16 19 25 7 11 16 19 25 7 5 19 3 1 5 5 19 3 1 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.6616 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.1952 170.2296 169.839 177.9315 182.8703 178.7908 195.6641 184.3129 175.2503 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2 2 3 3 3 3 8 8 2 2 8 8 9 17 2 2 12 12 6 9 8 8 8 10 10 10 2 4 11 11 12 3 18 7 23 24 1 1 1 1 1 1 1 1 1 1 1 1 5 5 11 11 11 11 5 5 7 7 7 7 7 7 11 11 12 12 13 16 16 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 25 25 19 19 19 19 17 17 22 22 22 22 22 22 12 12 13 13 14 17 17 25 25 25 10 22 10 22 4 12 4 12 17 18 17 18 22 22 20 21 20 21 16 16 23 24 25 23 24 25 13 13 14 15 15 5 5 6 6 6 145.4473 -53.1166 -97.3289 64.1072 -44.7543 -154.6692 71.9292 -37.9858 71.311 -158.8454 -43.7488 86.0949 153.9753 -65.6495 -75.118 33.6552 33.6898 142.4629 53.4596 -178.9555 53.478 175.388 -61.9039 -144.7473 -22.8373 99.8708 60.3109 -50.701 -2.1599 -132.2884 -143.4933 -10.0986 -148.0554 70.4117 -45.7291 -166.0148 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00028 0.00040 0.00053 0.00103 0.00133 0.00144 0.00252 0.00348 0.00442 0.00566 0.00678 0.00748 0.00961 0.01166 0.01305 0.01419 0.01473 0.01637 0.01709 0.01783 0.01983 0.02173 0.02333 0.02384 0.02613 0.02872 0.03044 0.03122 0.03624 0.03908 0.04108 0.04435 0.05345 0.05832 0.05900 0.06257 0.07027 0.07656 0.07800 0.08098 0.08621 0.09800 0.09929 0.11317 0.13534 0.14919 0.16261 0.18166 0.22821 0.26322 0.27425 0.28676 0.36442 0.39622 0.41221 0.43599 0.46236 0.46424 0.46737 0.48706 0.49774 0.50579 0.54019 0.54339 0.54400 0.54471 0.62346 0.79359 1.67890 Angle between quadratic step and forces= 84.71 degrees. 1 2 3 0.00132975 0.00000381 0.00000000 0.00000211 0.00000081 0.00000081 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2.09381 1.88792 1.92668 2.51892 3.08542 1.87212 3.28388 1.85645 1.81844 3.34802 3.16797 2.89610 1.81534 2.76151 1.85929 3.34893 1.83801 1.81584 1.85416 1.81642 1.83279 1.83423 2.72177 2.60585 2.71591 1.91008 1.88567 1.89320 1.86654 1.87326 2.20683 2.10352 2.19320 1.94177 1.83084 1.87079 1.82527 2.76333 1.82918 2.30260 1.86798 1.94076 2.15292 1.87952 2.84647 1.77425 2.04575 1.81452 1.87480 1.94698 1.92661 1.93811 1.85365 1.92103 2.35561 3.08333 3.00537 2.97107 2.96425 3.10549 3.19169 3.12049 3.41498 3.21687 3.05870 2.53853 -0.92706 -1.69871 1.11888 -0.78111 -2.69949 1.25540 -0.66298 1.24461 -2.77238 -0.76356 1.50264 2.68738 -1.14580 -1.31106 0.58739 0.58800 2.48645 0.93305 -3.12336 0.93337 3.06110 -1.08043 -2.52632 -0.39859 1.74307 1.05262 -0.88490 -0.03770 -2.30887 -2.50443 -0.17625 -2.58405 1.22892 -0.79812 -2.89751 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00004 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00006 -0.00001 -0.00004 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 -0.00000 -0.00002 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00060 0.00007 0.00010 0.00107 -0.00028 -0.00010 0.00096 -0.00006 -0.00001 -0.00030 0.00059 -0.00027 0.00000 -0.00008 0.00003 -0.00016 -0.00001 0.00001 0.00003 0.00000 -0.00003 -0.00002 -0.00007 -0.00004 0.00011 -0.00020 -0.00015 0.00026 0.00006 -0.00120 0.00049 -0.00050 -0.00096 0.00019 0.00009 0.00005 -0.00017 0.00002 0.00002 -0.00072 -0.00014 0.00017 -0.00023 0.00001 0.00012 -0.00015 0.00023 -0.00005 -0.00014 0.00013 -0.00008 0.00001 0.00013 -0.00005 0.00026 0.00002 0.00014 -0.00028 -0.00127 0.00032 0.00015 0.00063 0.00023 -0.00130 -0.00047 0.00106 -0.00333 0.00089 -0.00351 0.00114 0.00129 0.00125 0.00140 0.00066 0.00093 0.00070 0.00097 -0.00398 -0.00483 -0.00008 -0.00022 -0.00010 -0.00024 0.00353 0.00270 0.00243 0.00243 0.00240 -0.00199 -0.00199 -0.00202 -0.00127 -0.00132 0.00107 0.00208 0.00108 -0.00373 -0.00357 0.00552 0.00565 0.00560 -0.00060 0.00007 0.00010 0.00107 -0.00028 -0.00010 0.00096 -0.00006 -0.00001 -0.00030 0.00059 -0.00027 0.00000 -0.00008 0.00003 -0.00016 -0.00001 0.00001 0.00003 0.00000 -0.00003 -0.00002 -0.00007 -0.00004 0.00011 -0.00020 -0.00015 0.00026 0.00006 -0.00120 0.00049 -0.00050 -0.00096 0.00019 0.00009 0.00005 -0.00017 0.00002 0.00002 -0.00072 -0.00014 0.00017 -0.00023 0.00001 0.00012 -0.00015 0.00023 -0.00005 -0.00014 0.00013 -0.00008 0.00001 0.00012 -0.00005 0.00025 0.00002 0.00014 -0.00028 -0.00127 0.00032 0.00015 0.00063 0.00023 -0.00130 -0.00047 0.00106 -0.00333 0.00089 -0.00351 0.00114 0.00129 0.00125 0.00140 0.00066 0.00093 0.00070 0.00097 -0.00398 -0.00483 -0.00008 -0.00022 -0.00010 -0.00024 0.00353 0.00270 0.00243 0.00243 0.00240 -0.00199 -0.00199 -0.00202 -0.00127 -0.00132 0.00107 0.00208 0.00108 -0.00373 -0.00357 0.00552 0.00566 0.00560 2.09321 1.88798 1.92677 2.51999 3.08514 1.87201 3.28484 1.85639 1.81843 3.34772 3.16856 2.89584 1.81534 2.76143 1.85932 3.34877 1.83800 1.81585 1.85419 1.81642 1.83275 1.83422 2.72170 2.60580 2.71602 1.90988 1.88552 1.89346 1.86661 1.87206 2.20733 2.10302 2.19224 1.94196 1.83094 1.87084 1.82509 2.76335 1.82921 2.30188 1.86784 1.94093 2.15269 1.87953 2.84659 1.77410 2.04598 1.81447 1.87466 1.94710 1.92654 1.93812 1.85377 1.92098 2.35587 3.08335 3.00552 2.97078 2.96298 3.10581 3.19184 3.12112 3.41521 3.21557 3.05822 2.53960 -0.93039 -1.69782 1.11537 -0.77997 -2.69819 1.25665 -0.66157 1.24527 -2.77144 -0.76286 1.50361 2.68340 -1.15063 -1.31114 0.58717 0.58790 2.48621 0.93657 -3.12067 0.93580 3.06353 -1.07803 -2.52831 -0.40058 1.74105 1.05135 -0.88622 -0.03663 -2.30679 -2.50335 -0.17998 -2.58762 1.23444 -0.79247 -2.89191 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000013 0.006275 0.001329 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.434222e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 816.9902468668 25 25 25 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) -0.0260973651 0.000000 1.107997 0.000000 0.999042 1.721203 0.000000 2.836458 1.853999 3.081883 0.000000 4.030997 4.160195 3.421870 3.931338 0.000000 3.881002 4.099141 3.438336 4.027462 0.982389 0.000000 2.549602 3.032774 3.026401 4.009065 4.182147 3.463641 0.000000 1.019553 1.722452 1.637999 3.163286 3.918620 3.524632 1.532551 0.000000 4.983997 5.113658 4.337728 4.760751 0.962276 1.562722 4.998941 4.851358 0.000000 3.171038 3.804996 3.639440 4.936073 4.901335 4.133060 0.960636 2.183337 5.664086 0.000000 2.439205 1.332957 2.923173 0.990681 4.604751 4.630456 3.907601 2.892646 5.496260 4.755702 0.000000 2.879138 1.876151 3.560551 1.562126 5.136852 5.003439 3.780089 3.067572 6.021296 4.586525 0.983894 0.000000 3.919265 3.220738 4.717177 2.974585 5.876251 5.477914 3.647765 3.647005 6.702299 4.309195 2.710979 1.772177 0.000000 3.779950 3.253374 4.499354 3.044549 5.278321 4.769467 2.989114 3.299323 6.068071 3.674568 2.991301 2.228787 0.972633 0.000000 4.424230 3.847172 5.310075 3.872585 6.693466 6.226256 3.946765 4.087671 7.528740 4.431610 3.474519 2.517885 0.960903 1.554578 0.000000 2.625892 3.119103 1.632735 3.877061 2.725437 3.108169 4.164230 3.079965 3.448819 4.748254 4.035063 4.816186 6.044389 5.737379 6.740412 0.000000 3.081243 3.447180 2.187930 3.832111 1.771695 2.267352 4.118323 3.310176 2.467852 4.763597 4.208680 4.934238 6.025154 5.605195 6.781359 0.981179 0.000000 3.285335 3.939037 2.305527 4.830397 3.273536 3.640028 4.695288 3.689941 3.841157 5.135001 4.937384 5.707684 6.902332 6.572633 7.551743 0.961209 1.568358 0.000000 3.798223 3.150236 3.760032 1.737754 2.894402 3.022117 4.232262 3.826670 3.529434 5.186433 2.697132 3.020088 3.782768 3.463916 4.731784 4.036389 3.563455 4.961746 0.000000 3.830904 3.284077 3.934587 2.154416 3.036261 2.847457 3.672901 3.607336 3.673294 4.603119 2.959506 3.013354 3.321566 2.806357 4.225843 4.398894 3.893080 5.293793 0.969868 0.000000 3.793387 3.376131 3.514900 2.346184 1.986404 2.302586 4.261210 3.829494 2.598218 5.180232 3.244755 3.722177 4.556729 4.141132 5.480155 3.432884 2.806634 4.300286 0.970635 1.528768 0.000000 3.577907 3.796502 3.872025 4.138013 3.750391 2.877720 1.461328 2.663731 4.414347 2.018942 4.348480 4.163096 3.765156 2.868242 4.187038 4.669647 4.311106 5.264618 3.789683 3.018777 3.806846 0.000000 3.713134 3.494861 4.102884 3.252984 3.862104 3.189580 2.338808 3.027156 4.546425 3.117758 3.591989 3.271289 2.753080 1.836001 3.362136 4.962801 4.575050 5.737088 2.842256 1.946681 3.179177 1.440297 0.000000 4.797867 5.054437 5.153322 5.395742 4.900819 3.955421 2.348951 3.816592 5.426636 2.386337 5.564453 5.228097 4.430626 3.501601 4.626758 5.952739 5.580238 6.463451 4.992516 4.124971 5.051418 1.378954 2.324314 0.000000 3.899436 4.217280 3.819120 4.418235 2.647352 1.676419 2.379973 3.152599 3.159490 2.892603 4.832215 4.905556 4.873673 4.011690 5.442005 4.091834 3.507621 4.592540 3.664153 3.062506 3.328468 1.437198 2.301184 2.308042 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.933,1.0708,-1.7231;.7526,1.8396,-.9458;1.8011,.6113,-1.5409;.7188,2.19,.8745;2.1836,-1.4466,1.1661;1.314,-1.7932,.8681;-.9682,-.6061,-1.4512;.1841,.3814,-1.6651;2.565,-2.1101,1.7495;-1.3613,-1.0662,-2.1972;.499,2.6906,.0483;-.4766,2.8127,.0848;-2.1855,2.377,.2593;-2.1843,1.4128,.3873;-2.9595,2.5898,-.2688;3.15,-.1539,-1.03;2.9668,-.7064,-.2401;3.724,-.6587,-1.6128;.8048,.9323,2.0705;-.039,.4741,1.9341;1.4716,.2393,1.9387;-1.3087,-1.2572,-.188;-1.4615,-.2231,.8027;-2.4588,-2.0097,-.2999;-.2206,-2.0831,.2588; 0.7063912 0.6163910 0.4710185 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= 326 RedAO= T EigKep= 1.75D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.030709337994 -860.030709338 1 8.574112635238e+02 -3.674348983630e+03 1.139942861267e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. 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= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.54D+01 9.40D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 2.21D+00 1.91D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.61D-02 1.65D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.35D-04 9.73D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 2.38D-07 3.72D-05. 54 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.22D-10 1.11D-06. 4 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.74D-13 3.85D-08. 1 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 1.24D-16 1.36D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 434 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.805 -2.312 75.116 0.894 -0.141 70.929 91.968 -1.822 88.162 1.785 -0.150 85.832 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4094.900S Mon Apr 24 23:01:24 2023 -24.65217 -24.64662 -24.63091 -19.17859 -19.16894 -19.16165 -19.14701 -19.14421 -19.13488 -19.13293 -6.85846 -1.19922 -1.15905 -1.15193 -1.08645 -1.06039 -1.04785 -1.04142 -1.03020 -1.02018 -1.01802 -0.59494 -0.59435 -0.58362 -0.58243 -0.57339 -0.56277 -0.55452 -0.54220 -0.52467 -0.50580 -0.49680 -0.46444 -0.44877 -0.43788 -0.43028 -0.42472 -0.41653 -0.41066 -0.40389 -0.39736 -0.39001 -0.38786 -0.36983 -0.36289 -0.36060 -0.35700 -0.35018 -0.33739 -0.33086 -0.32673 -0.02296 -0.00080 0.01539 0.02386 0.05151 0.05417 0.06960 0.08099 0.08628 0.10808 0.10938 0.11366 0.12085 0.12386 0.13200 0.14070 0.14544 0.15366 0.16078 0.16862 0.17407 0.18229 0.18531 0.18638 0.20359 0.20513 0.21418 0.22198 0.22281 0.22578 0.23482 0.24350 0.24736 0.25509 0.25798 0.26597 0.27097 0.28049 0.28620 0.29010 0.29671 0.30338 0.30452 0.31105 0.31923 0.32283 0.32956 0.33868 0.34375 0.35682 0.37172 0.37633 0.38904 0.40200 0.41234 0.42711 0.43621 0.45535 0.48090 0.48344 0.49257 0.49493 0.50820 0.51480 0.52655 0.53080 0.54143 0.54784 0.56053 0.57534 0.58242 0.58618 0.60211 0.60783 0.62005 0.64143 0.64345 0.65445 0.67441 0.77459 0.91790 0.92016 0.95287 0.95581 0.97363 0.97970 0.98618 0.98742 0.99309 0.99996 1.00718 1.01017 1.03607 1.04219 1.04934 1.05339 1.07125 1.07437 1.09213 1.09447 1.10053 1.14157 1.18342 1.21002 1.23641 1.25358 1.26023 1.28054 1.28389 1.28570 1.30041 1.32074 1.32693 1.33107 1.34637 1.35154 1.37811 1.38632 1.39163 1.39770 1.40364 1.41454 1.41714 1.43744 1.44370 1.45758 1.47207 1.48895 1.49559 1.51144 1.52240 1.53516 1.54416 1.56212 1.57402 1.58902 1.61341 1.62575 1.64836 1.66465 1.69129 1.70782 1.72884 1.74641 1.77312 1.79244 1.79888 1.84594 1.87848 1.97963 1.99219 2.00026 2.02112 2.04227 2.07010 2.09117 2.13548 2.16079 2.18857 2.21687 2.23257 2.24683 2.26792 2.28534 2.31043 2.33308 2.36001 2.36197 2.42178 2.44842 2.45688 2.47886 2.51071 2.57934 2.59918 2.64025 2.66315 2.69516 2.71627 2.72880 2.76426 2.77592 2.82640 2.87427 3.04914 3.06662 3.09198 3.09472 3.11182 3.12416 3.13052 3.13642 3.14708 3.16775 3.17765 3.22123 3.23662 3.26186 3.28378 3.28767 3.29459 3.30594 3.32896 3.35306 3.49143 3.54788 3.67476 3.69059 3.69572 3.70910 3.71639 3.78849 3.80848 3.81380 3.81868 3.82931 3.83616 3.84727 3.86928 3.87589 3.89396 3.89797 3.90887 3.91607 3.92062 3.93186 3.94661 3.99807 4.09307 4.22795 4.24167 4.36472 4.65145 4.67014 4.93180 4.95827 4.96829 4.99091 5.01296 5.03722 5.11839 5.27344 5.33195 5.36447 5.38632 5.39575 5.43829 5.55427 5.60854 5.63323 5.64558 5.65291 5.66579 5.74586 5.85773 6.32305 6.34001 6.36063 6.40635 6.42117 6.46921 6.53781 6.64147 6.66978 14.55618 49.83870 49.86186 49.88986 49.89550 49.91350 49.93244 49.95209 66.83748 66.85242 66.85460 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.665263 0.466083 0.445545 0.366328 -0.683806 0.311507 -0.836538 0.483001 0.315168 0.316001 -0.629068 0.370985 -0.600886 0.289219 0.285064 -0.670001 0.386406 0.292020 -0.575326 0.267755 0.329801 0.983029 -0.465274 -0.352117 -0.429630 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.729365 -0.057132 -0.520537 0.108244 -0.026604 0.008425 0.022230 0.983029 -0.465274 -0.352117 -0.429630 -0.00000 1.28881867e+00 -5.33765927e-01 -9.53993886e-01 7.98046571e+01 -2.31193287e+00 7.51155186e+01 8.94456756e-01 -1.40738336e-01 7.09289878e+01 -6.5784 -3.7462 -2.0479 -0.0006 -0.0005 0.0009 29.3966 43.6169 53.5145 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.3819 43.6147 53.5130 56.9151 66.3518 74.9769 81.0066 113.8944 139.3367 148.7246 158.3987 179.6449 189.8657 210.5959 224.3711 245.2622 249.0663 260.0627 276.6432 302.9509 314.4701 333.7873 376.1214 397.2033 413.2520 441.4373 459.1271 484.1372 492.8368 499.3895 522.5033 546.8864 589.0936 670.9238 705.6053 742.3395 755.8423 770.0354 816.1072 873.7379 878.6243 944.4384 967.7984 1023.0694 1058.1263 1108.0947 1228.5744 1424.2785 1558.0565 1631.4731 1635.4595 1656.7438 1695.7977 1752.6414 1766.3087 1818.8039 2824.1400 3180.8528 3344.2965 3470.2280 3476.8175 3527.8236 3676.9894 3703.3832 3763.1808 3878.2361 3887.6395 3891.0210 3900.1364 9.1626 5.5036 4.7196 5.0872 8.2871 6.0789 6.7553 6.3378 5.8026 2.4865 3.5643 2.3162 4.5313 5.0257 1.2130 2.1715 3.4809 2.8460 4.3736 4.9406 1.1481 7.0644 1.7242 1.6587 1.1579 1.4389 2.1732 1.2925 4.3929 6.2215 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -860.0307093 1.835E-9 1.116E-5 0.1890479 0.2092408 -859.8214686 -859.8205244 -859.8903104 -13.4785569,3.3248443,10.1537125,-2.2733874,-6.6037251,-8.2733242 C01 [X(B1F3H14O7)] -0.0904228 1.6587456 -0.3105653 -1.1545049 0.0939882 -0.0807516 0.0726243 -1.1186434 0.2098943 -0.059215 0.2087111 -0.6991519 0.8858658 -0.7219303 0.172302 -0.6823477 1.0371872 -0.1335793 0.1246281 -0.0932655 0.2932612 0.2659008 0.1346143 -0.1418149 0.1161586 0.6177007 -0.3633923 -0.138536 -0.4054298 0.7909171 0.3339243 -0.0021392 0.0232817 0.0047602 0.2771426 0.1370044 0.0310948 0.1497411 0.8536355 -0.7029189 -0.0308479 0.1204395 -0.0331789 -0.8343018 0.0603374 0.0754084 0.0390822 -0.6850001 0.5869254 0.1719981 -0.2642186 0.1496414 0.3940471 -0.1548255 -0.2300235 -0.1571634 0.4232793 -0.835522 -0.1994443 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0.000001675 0.000021208 0.000009367 -0.000007381 -0.000011823 -0.000030095 -0.000031615 0.000002769 0.000005547 0.000002731 0.000000808 -0.000002559 0.000003305 0.000007854 0.000009145 0.000005153 0.000002214 0.000013359 -0.000001375 0.000000149 -0.000025568 -0.000001304 0.000012427 0.000011427 -0.000003993 -0.000007979 -0.000002349 0.000002727 -0.000003961 -0.000001281 -0.000002277 0.000020659 0.000005366 -0.000000092 -0.000026908 -0.000007607 0.000002426 0.000000396 -0.000000696 0.000002530 -0.000017158 0.000008140 -0.000015142 0.000006528 -0.000000365 0.000000744 0.000001276 -0.000000416 0.000003308 -0.000002362 0.000009263 0.000041091 0.000005248 -0.000001556 -0.000008144 0.000008514 -0.000002975 -0.000005062 -0.000011808 0.000010658 -0.000003556 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5949,1.5481,1.4142;1.3832,.7783,1.5307;.8125,2.1314,.6329;2.3927,-.5144,.6663;.6847,.9276,-2.5677;-.166,.5467,-2.2573;-1.5366,.2434,.9091;-.2865,1.0715,1.2259;.6608,.9205,-3.5296;-2.4006,.5261,1.2195;2.2835,-.2022,1.6002;1.8564,-.9567,2.0652;.6855,-2.2505,2.375;.0435,-2.1841,1.6474;.1934,-2.496,3.163;1.2108,2.8936,-.755;1.0477,2.32,-1.5342;.9103,3.7794,-.9764;2.0391,-1.0521,-.9478;1.1905,-1.5047,-.8221;1.8448,-.37,-1.6104;-1.6552,-.7449,-.1608;-.5691,-1.6784,-.0078;-2.8728,-1.3909,-.1209;-1.47,-.1204,-1.442; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5949,1.5481,1.4142;1.3832,.7783,1.5307;.8125,2.1314,.6329;2.3927,-.5144,.6663;.6847,.9276,-2.5677;-.166,.5467,-2.2573;-1.5366,.2434,.9091;-.2865,1.0715,1.2259;.6608,.9205,-3.5296;-2.4006,.5261,1.2195;2.2835,-.2022,1.6002;1.8564,-.9567,2.0652;.6855,-2.2505,2.375;.0435,-2.1841,1.6474;.1934,-2.496,3.163;1.2108,2.8936,-.755;1.0477,2.32,-1.5342;.9103,3.7794,-.9764;2.0391,-1.0521,-.9478;1.1905,-1.5047,-.8221;1.8448,-.37,-1.6104;-1.6552,-.7449,-.1608;-.5691,-1.6784,-.0078;-2.8728,-1.3909,-.1209;-1.47,-.1204,-1.442; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF4 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-BF3/ CONF42 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 816.9902468668 25 25 25 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) -0.0260973651 0.000000 1.107997 0.000000 0.999042 1.721203 0.000000 2.836458 1.853999 3.081883 0.000000 4.030997 4.160195 3.421870 3.931338 0.000000 3.881002 4.099141 3.438336 4.027462 0.982389 0.000000 2.549602 3.032774 3.026401 4.009065 4.182147 3.463641 0.000000 1.019553 1.722452 1.637999 3.163286 3.918620 3.524632 1.532551 0.000000 4.983997 5.113658 4.337728 4.760751 0.962276 1.562722 4.998941 4.851358 0.000000 3.171038 3.804996 3.639440 4.936073 4.901335 4.133060 0.960636 2.183337 5.664086 0.000000 2.439205 1.332957 2.923173 0.990681 4.604751 4.630456 3.907601 2.892646 5.496260 4.755702 0.000000 2.879138 1.876151 3.560551 1.562126 5.136852 5.003439 3.780089 3.067572 6.021296 4.586525 0.983894 0.000000 3.919265 3.220738 4.717177 2.974585 5.876251 5.477914 3.647765 3.647005 6.702299 4.309195 2.710979 1.772177 0.000000 3.779950 3.253374 4.499354 3.044549 5.278321 4.769467 2.989114 3.299323 6.068071 3.674568 2.991301 2.228787 0.972633 0.000000 4.424230 3.847172 5.310075 3.872585 6.693466 6.226256 3.946765 4.087671 7.528740 4.431610 3.474519 2.517885 0.960903 1.554578 0.000000 2.625892 3.119103 1.632735 3.877061 2.725437 3.108169 4.164230 3.079965 3.448819 4.748254 4.035063 4.816186 6.044389 5.737379 6.740412 0.000000 3.081243 3.447180 2.187930 3.832111 1.771695 2.267352 4.118323 3.310176 2.467852 4.763597 4.208680 4.934238 6.025154 5.605195 6.781359 0.981179 0.000000 3.285335 3.939037 2.305527 4.830397 3.273536 3.640028 4.695288 3.689941 3.841157 5.135001 4.937384 5.707684 6.902332 6.572633 7.551743 0.961209 1.568358 0.000000 3.798223 3.150236 3.760032 1.737754 2.894402 3.022117 4.232262 3.826670 3.529434 5.186433 2.697132 3.020088 3.782768 3.463916 4.731784 4.036389 3.563455 4.961746 0.000000 3.830904 3.284077 3.934587 2.154416 3.036261 2.847457 3.672901 3.607336 3.673294 4.603119 2.959506 3.013354 3.321566 2.806357 4.225843 4.398894 3.893080 5.293793 0.969868 0.000000 3.793387 3.376131 3.514900 2.346184 1.986404 2.302586 4.261210 3.829494 2.598218 5.180232 3.244755 3.722177 4.556729 4.141132 5.480155 3.432884 2.806634 4.300286 0.970635 1.528768 0.000000 3.577907 3.796502 3.872025 4.138013 3.750391 2.877720 1.461328 2.663731 4.414347 2.018942 4.348480 4.163096 3.765156 2.868242 4.187038 4.669647 4.311106 5.264618 3.789683 3.018777 3.806846 0.000000 3.713134 3.494861 4.102884 3.252984 3.862104 3.189580 2.338808 3.027156 4.546425 3.117758 3.591989 3.271289 2.753080 1.836001 3.362136 4.962801 4.575050 5.737088 2.842256 1.946681 3.179177 1.440297 0.000000 4.797867 5.054437 5.153322 5.395742 4.900819 3.955421 2.348951 3.816592 5.426636 2.386337 5.564453 5.228097 4.430626 3.501601 4.626758 5.952739 5.580238 6.463451 4.992516 4.124971 5.051418 1.378954 2.324314 0.000000 3.899436 4.217280 3.819120 4.418235 2.647352 1.676419 2.379973 3.152599 3.159490 2.892603 4.832215 4.905556 4.873673 4.011690 5.442005 4.091834 3.507621 4.592540 3.664153 3.062506 3.328468 1.437198 2.301184 2.308042 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.933,1.0708,-1.7231;.7526,1.8396,-.9458;1.8011,.6113,-1.5409;.7188,2.19,.8745;2.1836,-1.4466,1.1661;1.314,-1.7932,.8681;-.9682,-.6061,-1.4512;.1841,.3814,-1.6651;2.565,-2.1101,1.7495;-1.3613,-1.0662,-2.1972;.499,2.6906,.0483;-.4766,2.8127,.0848;-2.1855,2.377,.2593;-2.1843,1.4128,.3873;-2.9595,2.5898,-.2688;3.15,-.1539,-1.03;2.9668,-.7064,-.2401;3.724,-.6587,-1.6128;.8048,.9323,2.0705;-.039,.4741,1.9341;1.4716,.2393,1.9387;-1.3087,-1.2572,-.188;-1.4615,-.2231,.8027;-2.4588,-2.0097,-.2999;-.2206,-2.0831,.2588; 0.7063912 0.6163910 0.4710185 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= 326 RedAO= T EigKep= 1.75D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.030709337985 -860.030709338 1 8.574112702926e+02 -3.674348985710e+03 1.139942856577e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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. PT52.700S Mon Apr 24 23:01:31 2023 -24.65217 -24.64662 -24.63091 -19.17859 -19.16894 -19.16165 -19.14701 -19.14421 -19.13488 -19.13293 -6.85846 -1.19922 -1.15905 -1.15193 -1.08645 -1.06039 -1.04785 -1.04142 -1.03020 -1.02018 -1.01802 -0.59494 -0.59435 -0.58362 -0.58243 -0.57339 -0.56277 -0.55452 -0.54220 -0.52467 -0.50580 -0.49680 -0.46444 -0.44877 -0.43788 -0.43028 -0.42472 -0.41653 -0.41066 -0.40389 -0.39736 -0.39001 -0.38786 -0.36983 -0.36289 -0.36060 -0.35700 -0.35018 -0.33739 -0.33086 -0.32673 -0.02296 -0.00080 0.01539 0.02386 0.05151 0.05417 0.06960 0.08099 0.08628 0.10808 0.10938 0.11366 0.12085 0.12386 0.13200 0.14070 0.14544 0.15366 0.16078 0.16862 0.17407 0.18229 0.18531 0.18638 0.20359 0.20513 0.21418 0.22198 0.22281 0.22578 0.23482 0.24350 0.24736 0.25509 0.25798 0.26597 0.27097 0.28049 0.28620 0.29010 0.29671 0.30338 0.30452 0.31105 0.31923 0.32283 0.32956 0.33868 0.34375 0.35682 0.37172 0.37633 0.38904 0.40200 0.41234 0.42711 0.43621 0.45535 0.48090 0.48344 0.49257 0.49493 0.50820 0.51480 0.52655 0.53080 0.54143 0.54784 0.56053 0.57534 0.58242 0.58618 0.60211 0.60783 0.62005 0.64143 0.64345 0.65445 0.67441 0.77459 0.91790 0.92016 0.95287 0.95581 0.97363 0.97970 0.98618 0.98742 0.99309 0.99996 1.00718 1.01017 1.03607 1.04219 1.04934 1.05339 1.07125 1.07437 1.09213 1.09447 1.10053 1.14157 1.18342 1.21002 1.23641 1.25358 1.26023 1.28054 1.28389 1.28570 1.30041 1.32074 1.32693 1.33107 1.34637 1.35154 1.37811 1.38632 1.39163 1.39770 1.40364 1.41454 1.41714 1.43744 1.44370 1.45758 1.47207 1.48895 1.49559 1.51144 1.52240 1.53516 1.54416 1.56212 1.57402 1.58902 1.61341 1.62575 1.64836 1.66465 1.69129 1.70782 1.72884 1.74641 1.77312 1.79244 1.79888 1.84594 1.87848 1.97963 1.99219 2.00026 2.02112 2.04227 2.07010 2.09117 2.13548 2.16079 2.18857 2.21687 2.23257 2.24683 2.26792 2.28534 2.31043 2.33308 2.36001 2.36197 2.42178 2.44842 2.45688 2.47886 2.51071 2.57934 2.59918 2.64025 2.66315 2.69516 2.71627 2.72880 2.76426 2.77592 2.82640 2.87427 3.04914 3.06662 3.09198 3.09472 3.11182 3.12416 3.13052 3.13642 3.14708 3.16775 3.17765 3.22123 3.23662 3.26186 3.28378 3.28767 3.29459 3.30594 3.32896 3.35306 3.49143 3.54788 3.67476 3.69059 3.69572 3.70910 3.71639 3.78849 3.80848 3.81380 3.81868 3.82931 3.83616 3.84727 3.86928 3.87589 3.89396 3.89797 3.90887 3.91607 3.92062 3.93186 3.94661 3.99807 4.09307 4.22795 4.24167 4.36472 4.65145 4.67014 4.93180 4.95827 4.96829 4.99091 5.01296 5.03721 5.11839 5.27344 5.33195 5.36447 5.38632 5.39575 5.43829 5.55427 5.60854 5.63323 5.64558 5.65291 5.66579 5.74586 5.85773 6.32305 6.34001 6.36063 6.40635 6.42117 6.46921 6.53781 6.64147 6.66978 14.55618 49.83870 49.86186 49.88986 49.89550 49.91350 49.93244 49.95209 66.83748 66.85242 66.85460 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.665263 0.466083 0.445545 0.366328 -0.683806 0.311507 -0.836538 0.483001 0.315168 0.316001 -0.629069 0.370985 -0.600886 0.289219 0.285064 -0.670001 0.386406 0.292021 -0.575326 0.267755 0.329801 0.983029 -0.465275 -0.352117 -0.429630 -0.00000 3.2759 -1.3567 -2.4248 4.2955 -57.2674 -73.7506 -63.8552 -19.5779 3.6750 -3.7458 7.6903 -8.7928 1.1025 -19.5779 3.6750 -3.7458 28.9894 -17.6472 -16.9557 9.4984 -5.1876 -17.6331 6.7488 -30.4854 -0.7341 -0.6588 -1099.9504 -1146.4684 -569.0488 -200.0180 -22.3981 -104.6986 -46.7474 7.5186 -9.6198 -350.3313 -238.1458 -259.6185 -24.9163 46.0950 -27.4912 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF42 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0307093 RMSD=2.298e-09 Dipole=-0.0904233,1.6587456,-0.3105658 Quadrupole=-13.47856,3.3248457,10.1537143,-2.2733914,-6.6037242,-8.2733253 PG=C01 [X(B1F3H14O7)] 0 0.5948607547 1.5481116423 1.4142408081 0 1.3832072685 0.7783087362 1.5307293011 0 0.8125468477 2.1313688315 0.6328902369 0 2.3927231955 -0.5143688952 0.6663364562 0 0.6847184495 0.9275714649 -2.5676923557 0 -0.1659640976 0.5466529496 -2.2573254587 0 -1.5365828667 0.2434073857 0.9091008908 0 -0.2865224822 1.0714670824 1.2259293282 0 0.660792735 0.9205212047 -3.5296450072 0 -2.4006385761 0.5260933594 1.219453038 0 2.2835200551 -0.2021954167 1.6001837118 0 1.8563687524 -0.9567358144 2.0652194847 0 0.6855337685 -2.2504858809 2.3750071439 0 0.0435316263 -2.1841403572 1.6473764366 0 0.1934037173 -2.4959702647 3.1629668021 0 1.2107724751 2.8936270826 -0.7549866646 0 1.0477251731 2.3200350385 -1.5341662521 0 0.9103031788 3.7794099812 -0.9764142305 0 2.0390843743 -1.0521486092 -0.947826096 0 1.1905378851 -1.5047081383 -0.8221145437 0 1.844811904 -0.3699533843 -1.6103970364 0 -1.6552200136 -0.7448677848 -0.1608138018 0 -0.5691143366 -1.6783720064 -0.0078465994 0 -2.8728111613 -1.3909309411 -0.1209485247 0 -1.4700131324 -0.1204354555 -1.4419538496 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=checkguess=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 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5949,1.5481,1.4142;1.3832,.7783,1.5307;.8125,2.1314,.6329;2.3927,-.5144,.6663;.6847,.9276,-2.5677;-.166,.5467,-2.2573;-1.5366,.2434,.9091;-.2865,1.0715,1.2259;.6608,.9205,-3.5296;-2.4006,.5261,1.2195;2.2835,-.2022,1.6002;1.8564,-.9567,2.0652;.6855,-2.2505,2.375;.0435,-2.1841,1.6474;.1934,-2.496,3.163;1.2108,2.8936,-.755;1.0477,2.32,-1.5342;.9103,3.7794,-.9764;2.0391,-1.0521,-.9478;1.1905,-1.5047,-.8221;1.8448,-.37,-1.6104;-1.6552,-.7449,-.1608;-.5691,-1.6784,-.0078;-2.8728,-1.3909,-.1209;-1.47,-.1204,-1.442; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF4 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 7H2O-BF3/ CONF42 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 816.9902468668 25 25 25 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) -0.0260973651 0.000000 1.107997 0.000000 0.999042 1.721203 0.000000 2.836458 1.853999 3.081883 0.000000 4.030997 4.160195 3.421870 3.931338 0.000000 3.881002 4.099141 3.438336 4.027462 0.982389 0.000000 2.549602 3.032774 3.026401 4.009065 4.182147 3.463641 0.000000 1.019553 1.722452 1.637999 3.163286 3.918620 3.524632 1.532551 0.000000 4.983997 5.113658 4.337728 4.760751 0.962276 1.562722 4.998941 4.851358 0.000000 3.171038 3.804996 3.639440 4.936073 4.901335 4.133060 0.960636 2.183337 5.664086 0.000000 2.439205 1.332957 2.923173 0.990681 4.604751 4.630456 3.907601 2.892646 5.496260 4.755702 0.000000 2.879138 1.876151 3.560551 1.562126 5.136852 5.003439 3.780089 3.067572 6.021296 4.586525 0.983894 0.000000 3.919265 3.220738 4.717177 2.974585 5.876251 5.477914 3.647765 3.647005 6.702299 4.309195 2.710979 1.772177 0.000000 3.779950 3.253374 4.499354 3.044549 5.278321 4.769467 2.989114 3.299323 6.068071 3.674568 2.991301 2.228787 0.972633 0.000000 4.424230 3.847172 5.310075 3.872585 6.693466 6.226256 3.946765 4.087671 7.528740 4.431610 3.474519 2.517885 0.960903 1.554578 0.000000 2.625892 3.119103 1.632735 3.877061 2.725437 3.108169 4.164230 3.079965 3.448819 4.748254 4.035063 4.816186 6.044389 5.737379 6.740412 0.000000 3.081243 3.447180 2.187930 3.832111 1.771695 2.267352 4.118323 3.310176 2.467852 4.763597 4.208680 4.934238 6.025154 5.605195 6.781359 0.981179 0.000000 3.285335 3.939037 2.305527 4.830397 3.273536 3.640028 4.695288 3.689941 3.841157 5.135001 4.937384 5.707684 6.902332 6.572633 7.551743 0.961209 1.568358 0.000000 3.798223 3.150236 3.760032 1.737754 2.894402 3.022117 4.232262 3.826670 3.529434 5.186433 2.697132 3.020088 3.782768 3.463916 4.731784 4.036389 3.563455 4.961746 0.000000 3.830904 3.284077 3.934587 2.154416 3.036261 2.847457 3.672901 3.607336 3.673294 4.603119 2.959506 3.013354 3.321566 2.806357 4.225843 4.398894 3.893080 5.293793 0.969868 0.000000 3.793387 3.376131 3.514900 2.346184 1.986404 2.302586 4.261210 3.829494 2.598218 5.180232 3.244755 3.722177 4.556729 4.141132 5.480155 3.432884 2.806634 4.300286 0.970635 1.528768 0.000000 3.577907 3.796502 3.872025 4.138013 3.750391 2.877720 1.461328 2.663731 4.414347 2.018942 4.348480 4.163096 3.765156 2.868242 4.187038 4.669647 4.311106 5.264618 3.789683 3.018777 3.806846 0.000000 3.713134 3.494861 4.102884 3.252984 3.862104 3.189580 2.338808 3.027156 4.546425 3.117758 3.591989 3.271289 2.753080 1.836001 3.362136 4.962801 4.575050 5.737088 2.842256 1.946681 3.179177 1.440297 0.000000 4.797867 5.054437 5.153322 5.395742 4.900819 3.955421 2.348951 3.816592 5.426636 2.386337 5.564453 5.228097 4.430626 3.501601 4.626758 5.952739 5.580238 6.463451 4.992516 4.124971 5.051418 1.378954 2.324314 0.000000 3.899436 4.217280 3.819120 4.418235 2.647352 1.676419 2.379973 3.152599 3.159490 2.892603 4.832215 4.905556 4.873673 4.011690 5.442005 4.091834 3.507621 4.592540 3.664153 3.062506 3.328468 1.437198 2.301184 2.308042 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.933,1.0708,-1.7231;.7526,1.8396,-.9458;1.8011,.6113,-1.5409;.7188,2.19,.8745;2.1836,-1.4466,1.1661;1.314,-1.7932,.8681;-.9682,-.6061,-1.4512;.1841,.3814,-1.6651;2.565,-2.1101,1.7495;-1.3613,-1.0662,-2.1972;.499,2.6906,.0483;-.4766,2.8127,.0848;-2.1855,2.377,.2593;-2.1843,1.4128,.3873;-2.9595,2.5898,-.2688;3.15,-.1539,-1.03;2.9668,-.7064,-.2401;3.724,-.6587,-1.6128;.8048,.9323,2.0705;-.039,.4741,1.9341;1.4716,.2393,1.9387;-1.3087,-1.2572,-.188;-1.4615,-.2231,.8027;-2.4588,-2.0097,-.2999;-.2206,-2.0831,.2588; 0.7063912 0.6163910 0.4710185 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= 326 RedAO= T EigKep= 1.75D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.030709337985 -860.030709338 1 8.574112702926e+02 -3.674348985710e+03 1.139942856577e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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 7.5047 165.21 0.0204 0.000 51 52 0.68827 -859.754915046 2 Singlet-A 7.5270 164.72 0.0220 0.000 50 52 0.65821 50 53 0.19712 3 Singlet-A 7.7954 159.05 0.0117 0.000 49 52 0.59171 49 53 0.29108 49 54 0.14325 4 Singlet-A 8.0460 154.09 0.0567 0.000 47 52 0.53356 47 53 -0.16109 48 52 0.37878 5 Singlet-A 8.1292 152.52 0.0029 0.000 45 52 0.24161 47 52 -0.25582 48 52 0.27288 50 52 -0.17046 50 53 0.44895 6 Singlet-A 8.1877 151.43 0.0085 0.000 47 52 0.25763 48 52 -0.36511 49 53 0.20953 50 52 -0.13504 50 53 0.39586 50 54 -0.11512 51 53 -0.17713 7 Singlet-A 8.2294 150.66 0.0309 0.000 45 52 -0.36756 45 53 0.10690 46 52 0.12532 50 53 0.20896 51 53 0.50444 8 Singlet-A 8.2493 150.30 0.0450 0.000 45 52 0.40413 45 53 -0.10637 46 52 -0.12242 49 52 -0.20717 49 53 0.18823 51 53 0.41446 9 Singlet-A 8.3586 148.33 0.0085 0.000 46 52 0.25828 48 52 0.32042 49 52 -0.24861 49 53 0.41916 49 54 0.11719 50 54 -0.12639 51 53 -0.13672 10 Singlet-A 8.4283 147.11 0.0206 0.000 45 52 0.22148 46 52 0.59886 46 53 0.14829 48 52 -0.13163 49 53 -0.15907 11 Singlet-A 8.6080 144.03 0.0131 0.000 51 52 -0.10776 51 54 0.67590 12 Singlet-A 8.6266 143.72 0.0006 0.000 49 53 0.15556 49 54 0.12232 50 53 0.17842 50 54 0.60779 50 55 0.20981 13 Singlet-A 8.6699 143.01 0.0057 0.000 44 52 0.66682 45 52 0.15464 14 Singlet-A 8.8121 140.70 0.0085 0.000 48 53 0.59567 49 53 0.21280 49 54 -0.21397 15 Singlet-A 8.9075 139.19 0.0101 0.000 48 53 0.29163 49 53 -0.16888 49 54 0.51342 49 55 0.14019 50 54 -0.10197 51 55 0.23375 16 Singlet-A 8.9424 138.65 0.0039 0.000 49 55 0.11368 50 54 -0.22196 50 55 0.54358 51 55 -0.34198 17 Singlet-A 8.9555 138.44 0.0015 0.000 49 54 -0.23730 50 55 0.32057 51 55 0.55231 18 Singlet-A 9.0226 137.42 0.0057 0.000 46 52 -0.15261 46 53 0.65049 19 Singlet-A 9.0312 137.28 0.0121 0.000 42 52 -0.11271 45 53 -0.10877 45 55 -0.10144 47 52 0.19399 47 53 0.61239 20 Singlet-A 9.1093 136.11 0.0026 0.000 44 52 -0.10789 45 52 0.20893 45 53 0.38791 47 54 0.30167 47 55 -0.31796 47 56 -0.10583 48 54 0.15454 48 55 -0.13205 PT3105.200S Mon Apr 24 23:08:00 2023 -24.65217 -24.64662 -24.63091 -19.17859 -19.16894 -19.16165 -19.14701 -19.14421 -19.13488 -19.13293 -6.85846 -1.19922 -1.15905 -1.15193 -1.08645 -1.06039 -1.04785 -1.04142 -1.03020 -1.02018 -1.01802 -0.59494 -0.59435 -0.58362 -0.58243 -0.57339 -0.56277 -0.55452 -0.54220 -0.52467 -0.50580 -0.49680 -0.46444 -0.44877 -0.43788 -0.43028 -0.42472 -0.41653 -0.41066 -0.40389 -0.39736 -0.39001 -0.38786 -0.36983 -0.36289 -0.36060 -0.35700 -0.35018 -0.33739 -0.33086 -0.32673 -0.02296 -0.00080 0.01539 0.02386 0.05151 0.05417 0.06960 0.08099 0.08628 0.10808 0.10938 0.11366 0.12085 0.12386 0.13200 0.14070 0.14544 0.15366 0.16078 0.16862 0.17407 0.18229 0.18531 0.18638 0.20359 0.20513 0.21418 0.22198 0.22281 0.22578 0.23482 0.24350 0.24736 0.25509 0.25798 0.26597 0.27097 0.28049 0.28620 0.29010 0.29671 0.30338 0.30452 0.31105 0.31923 0.32283 0.32956 0.33868 0.34375 0.35682 0.37172 0.37633 0.38904 0.40200 0.41234 0.42711 0.43621 0.45535 0.48090 0.48344 0.49257 0.49493 0.50820 0.51480 0.52655 0.53080 0.54143 0.54784 0.56053 0.57534 0.58242 0.58618 0.60211 0.60783 0.62005 0.64143 0.64345 0.65445 0.67441 0.77459 0.91790 0.92016 0.95287 0.95581 0.97363 0.97970 0.98618 0.98742 0.99309 0.99996 1.00718 1.01017 1.03607 1.04219 1.04934 1.05339 1.07125 1.07437 1.09213 1.09447 1.10053 1.14157 1.18342 1.21002 1.23641 1.25358 1.26023 1.28054 1.28389 1.28570 1.30041 1.32074 1.32693 1.33107 1.34637 1.35154 1.37811 1.38632 1.39163 1.39770 1.40364 1.41454 1.41714 1.43744 1.44370 1.45758 1.47207 1.48895 1.49559 1.51144 1.52240 1.53516 1.54416 1.56212 1.57402 1.58902 1.61341 1.62575 1.64836 1.66465 1.69129 1.70782 1.72884 1.74641 1.77312 1.79244 1.79888 1.84594 1.87848 1.97963 1.99219 2.00026 2.02112 2.04227 2.07010 2.09117 2.13548 2.16079 2.18857 2.21687 2.23257 2.24683 2.26792 2.28534 2.31043 2.33308 2.36001 2.36197 2.42178 2.44842 2.45688 2.47886 2.51071 2.57934 2.59918 2.64025 2.66315 2.69516 2.71627 2.72880 2.76426 2.77592 2.82640 2.87427 3.04914 3.06662 3.09198 3.09472 3.11182 3.12416 3.13052 3.13642 3.14708 3.16775 3.17765 3.22123 3.23662 3.26186 3.28378 3.28767 3.29459 3.30594 3.32896 3.35306 3.49143 3.54788 3.67476 3.69059 3.69572 3.70910 3.71639 3.78849 3.80848 3.81380 3.81868 3.82931 3.83616 3.84727 3.86928 3.87589 3.89396 3.89797 3.90887 3.91607 3.92062 3.93186 3.94661 3.99807 4.09307 4.22795 4.24167 4.36472 4.65145 4.67014 4.93180 4.95827 4.96829 4.99091 5.01296 5.03721 5.11839 5.27344 5.33195 5.36447 5.38632 5.39575 5.43829 5.55427 5.60854 5.63323 5.64558 5.65291 5.66579 5.74586 5.85773 6.32305 6.34001 6.36063 6.40635 6.42117 6.46921 6.53781 6.64147 6.66978 14.55618 49.83870 49.86186 49.88986 49.89550 49.91350 49.93244 49.95209 66.83748 66.85242 66.85460 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.665263 0.466083 0.445545 0.366328 -0.683806 0.311507 -0.836538 0.483001 0.315168 0.316001 -0.629069 0.370985 -0.600886 0.289219 0.285064 -0.670001 0.386406 0.292021 -0.575326 0.267755 0.329801 0.983029 -0.465275 -0.352117 -0.429630 -0.00000 3.2759 -1.3567 -2.4248 4.2955 -57.2674 -73.7506 -63.8552 -19.5779 3.6750 -3.7458 7.6903 -8.7928 1.1025 -19.5779 3.6750 -3.7458 28.9894 -17.6472 -16.9557 9.4984 -5.1876 -17.6331 6.7488 -30.4854 -0.7341 -0.6588 -1099.9504 -1146.4684 -569.0488 -200.0180 -22.3981 -104.6986 -46.7474 7.5186 -9.6198 -350.3313 -238.1458 -259.6185 -24.9163 46.0950 -27.4912 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF42 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0307093 RMSD=2.298e-09 PG=C01 [X(B1F3H14O7)] 0 0.5948607547 1.5481116423 1.4142408081 0 1.3832072685 0.7783087362 1.5307293011 0 0.8125468477 2.1313688315 0.6328902369 0 2.3927231955 -0.5143688952 0.6663364562 0 0.6847184495 0.9275714649 -2.5676923557 0 -0.1659640976 0.5466529496 -2.2573254587 0 -1.5365828667 0.2434073857 0.9091008908 0 -0.2865224822 1.0714670824 1.2259293282 0 0.660792735 0.9205212047 -3.5296450072 0 -2.4006385761 0.5260933594 1.219453038 0 2.2835200551 -0.2021954167 1.6001837118 0 1.8563687524 -0.9567358144 2.0652194847 0 0.6855337685 -2.2504858809 2.3750071439 0 0.0435316263 -2.1841403572 1.6473764366 0 0.1934037173 -2.4959702647 3.1629668021 0 1.2107724751 2.8936270826 -0.7549866646 0 1.0477251731 2.3200350385 -1.5341662521 0 0.9103031788 3.7794099812 -0.9764142305 0 2.0390843743 -1.0521486092 -0.947826096 0 1.1905378851 -1.5047081383 -0.8221145437 0 1.844811904 -0.3699533843 -1.6103970364 0 -1.6552200136 -0.7448677848 -0.1608138018 0 -0.5691143366 -1.6783720064 -0.0078465994 0 -2.8728111613 -1.3909309411 -0.1209485247 0 -1.4700131324 -0.1204354555 -1.4419538496 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5949,1.5481,1.4142;1.3832,.7783,1.5307;.8125,2.1314,.6329;2.3927,-.5144,.6663;.6847,.9276,-2.5677;-.166,.5467,-2.2573;-1.5366,.2434,.9091;-.2865,1.0715,1.2259;.6608,.9205,-3.5296;-2.4006,.5261,1.2195;2.2835,-.2022,1.6002;1.8564,-.9567,2.0652;.6855,-2.2505,2.375;.0435,-2.1841,1.6474;.1934,-2.496,3.163;1.2108,2.8936,-.755;1.0477,2.32,-1.5342;.9103,3.7794,-.9764;2.0391,-1.0521,-.9478;1.1905,-1.5047,-.8221;1.8448,-.37,-1.6104;-1.6552,-.7449,-.1608;-.5691,-1.6784,-.0078;-2.8728,-1.3909,-.1209;-1.47,-.1204,-1.442; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF4 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-BF3/ CONF42 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 816.9902468668 25 25 25 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) -0.0260973651 0.000000 1.107997 0.000000 0.999042 1.721203 0.000000 2.836458 1.853999 3.081883 0.000000 4.030997 4.160195 3.421870 3.931338 0.000000 3.881002 4.099141 3.438336 4.027462 0.982389 0.000000 2.549602 3.032774 3.026401 4.009065 4.182147 3.463641 0.000000 1.019553 1.722452 1.637999 3.163286 3.918620 3.524632 1.532551 0.000000 4.983997 5.113658 4.337728 4.760751 0.962276 1.562722 4.998941 4.851358 0.000000 3.171038 3.804996 3.639440 4.936073 4.901335 4.133060 0.960636 2.183337 5.664086 0.000000 2.439205 1.332957 2.923173 0.990681 4.604751 4.630456 3.907601 2.892646 5.496260 4.755702 0.000000 2.879138 1.876151 3.560551 1.562126 5.136852 5.003439 3.780089 3.067572 6.021296 4.586525 0.983894 0.000000 3.919265 3.220738 4.717177 2.974585 5.876251 5.477914 3.647765 3.647005 6.702299 4.309195 2.710979 1.772177 0.000000 3.779950 3.253374 4.499354 3.044549 5.278321 4.769467 2.989114 3.299323 6.068071 3.674568 2.991301 2.228787 0.972633 0.000000 4.424230 3.847172 5.310075 3.872585 6.693466 6.226256 3.946765 4.087671 7.528740 4.431610 3.474519 2.517885 0.960903 1.554578 0.000000 2.625892 3.119103 1.632735 3.877061 2.725437 3.108169 4.164230 3.079965 3.448819 4.748254 4.035063 4.816186 6.044389 5.737379 6.740412 0.000000 3.081243 3.447180 2.187930 3.832111 1.771695 2.267352 4.118323 3.310176 2.467852 4.763597 4.208680 4.934238 6.025154 5.605195 6.781359 0.981179 0.000000 3.285335 3.939037 2.305527 4.830397 3.273536 3.640028 4.695288 3.689941 3.841157 5.135001 4.937384 5.707684 6.902332 6.572633 7.551743 0.961209 1.568358 0.000000 3.798223 3.150236 3.760032 1.737754 2.894402 3.022117 4.232262 3.826670 3.529434 5.186433 2.697132 3.020088 3.782768 3.463916 4.731784 4.036389 3.563455 4.961746 0.000000 3.830904 3.284077 3.934587 2.154416 3.036261 2.847457 3.672901 3.607336 3.673294 4.603119 2.959506 3.013354 3.321566 2.806357 4.225843 4.398894 3.893080 5.293793 0.969868 0.000000 3.793387 3.376131 3.514900 2.346184 1.986404 2.302586 4.261210 3.829494 2.598218 5.180232 3.244755 3.722177 4.556729 4.141132 5.480155 3.432884 2.806634 4.300286 0.970635 1.528768 0.000000 3.577907 3.796502 3.872025 4.138013 3.750391 2.877720 1.461328 2.663731 4.414347 2.018942 4.348480 4.163096 3.765156 2.868242 4.187038 4.669647 4.311106 5.264618 3.789683 3.018777 3.806846 0.000000 3.713134 3.494861 4.102884 3.252984 3.862104 3.189580 2.338808 3.027156 4.546425 3.117758 3.591989 3.271289 2.753080 1.836001 3.362136 4.962801 4.575050 5.737088 2.842256 1.946681 3.179177 1.440297 0.000000 4.797867 5.054437 5.153322 5.395742 4.900819 3.955421 2.348951 3.816592 5.426636 2.386337 5.564453 5.228097 4.430626 3.501601 4.626758 5.952739 5.580238 6.463451 4.992516 4.124971 5.051418 1.378954 2.324314 0.000000 3.899436 4.217280 3.819120 4.418235 2.647352 1.676419 2.379973 3.152599 3.159490 2.892603 4.832215 4.905556 4.873673 4.011690 5.442005 4.091834 3.507621 4.592540 3.664153 3.062506 3.328468 1.437198 2.301184 2.308042 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.933,1.0708,-1.7231;.7526,1.8396,-.9458;1.8011,.6113,-1.5409;.7188,2.19,.8745;2.1836,-1.4466,1.1661;1.314,-1.7932,.8681;-.9682,-.6061,-1.4512;.1841,.3814,-1.6651;2.565,-2.1101,1.7495;-1.3613,-1.0662,-2.1972;.499,2.6906,.0483;-.4766,2.8127,.0848;-2.1855,2.377,.2593;-2.1843,1.4128,.3873;-2.9595,2.5898,-.2688;3.15,-.1539,-1.03;2.9668,-.7064,-.2401;3.724,-.6587,-1.6128;.8048,.9323,2.0705;-.039,.4741,1.9341;1.4716,.2393,1.9387;-1.3087,-1.2572,-.188;-1.4615,-.2231,.8027;-2.4588,-2.0097,-.2999;-.2206,-2.0831,.2588; 0.7063912 0.6163910 0.4710185 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= 555 RedAO= T EigKep= 4.10D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 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= 621 615 621 621 621 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.036355077389 -860.074381189224 -0.038026111835 -860.074574644258 -0.000193455033 -860.074843029616 -0.000268385359 -860.074858977208 -0.000015947592 -860.074860164347 -0.000001187139 -860.074860247129 -0.000000082782 -860.074860260374 -0.000000013245 -860.074860260485 -0.000000000111 -860.074860260553 -0.000000000069 -860.074860261 10 8.572762036720e+02 -3.674553718186e+03 1.140238504752e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 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. PT1505.800S Mon Apr 24 23:11:10 2023 -24.64883 -24.64357 -24.62801 -19.17706 -19.16619 -19.16053 -19.14690 -19.14317 -19.13220 -19.13106 -6.84665 -1.19425 -1.15489 -1.14743 -1.08403 -1.05711 -1.04552 -1.03922 -1.02794 -1.01745 -1.01407 -0.59222 -0.59006 -0.58037 -0.57987 -0.57016 -0.56020 -0.55252 -0.53997 -0.52037 -0.50161 -0.49256 -0.46293 -0.44724 -0.43623 -0.42853 -0.42288 -0.41439 -0.40949 -0.40277 -0.39639 -0.38798 -0.38645 -0.36786 -0.36150 -0.35818 -0.35619 -0.35001 -0.33703 -0.32874 -0.32678 -0.02218 -0.00066 0.01535 0.02357 0.05092 0.05308 0.06904 0.07946 0.08498 0.10653 0.10946 0.11225 0.11906 0.12293 0.12969 0.13907 0.14424 0.15245 0.15601 0.16406 0.17044 0.18068 0.18215 0.18421 0.19917 0.20072 0.20732 0.21226 0.21963 0.22399 0.23010 0.23372 0.23745 0.24865 0.25188 0.26163 0.26560 0.26873 0.27894 0.28208 0.29290 0.29378 0.29740 0.30326 0.30990 0.31123 0.32466 0.32605 0.33232 0.33785 0.35822 0.36411 0.37316 0.38912 0.39531 0.40953 0.41026 0.43293 0.43723 0.44978 0.45790 0.46533 0.47341 0.47915 0.49207 0.49584 0.49832 0.50946 0.51320 0.51946 0.52799 0.53752 0.54188 0.55132 0.55959 0.58793 0.59038 0.60271 0.60904 0.61280 0.62776 0.63985 0.64351 0.65116 0.66526 0.67616 0.68713 0.69523 0.70001 0.71307 0.72497 0.73998 0.74313 0.75493 0.76262 0.78260 0.80523 0.82242 0.83250 0.84191 0.85395 0.85842 0.86303 0.87008 0.88573 0.88978 0.90530 0.91122 0.91748 0.93354 0.93795 0.94589 0.95092 0.96267 0.96763 0.98545 0.98791 0.98926 0.99120 1.01742 1.02425 1.03157 1.04128 1.04258 1.05028 1.06024 1.06645 1.07641 1.09346 1.09653 1.10458 1.11089 1.12507 1.13373 1.14521 1.15358 1.16238 1.16933 1.17239 1.18287 1.20013 1.20665 1.22747 1.23132 1.23785 1.24535 1.25129 1.27161 1.27422 1.28515 1.28735 1.29868 1.30916 1.31722 1.32645 1.33751 1.34323 1.34482 1.35227 1.37495 1.37872 1.38527 1.39447 1.39826 1.41033 1.42396 1.43951 1.45125 1.45659 1.46458 1.48011 1.49482 1.49668 1.50772 1.51735 1.52307 1.53995 1.55234 1.55685 1.58155 1.61151 1.61550 1.62253 1.63031 1.63847 1.64747 1.65832 1.67045 1.68706 1.70533 1.71941 1.72569 1.75511 1.76370 1.77582 1.78995 1.80928 1.82404 1.86715 1.87779 1.89154 1.92297 1.94254 1.96384 1.97276 1.97797 2.02429 2.03071 2.06068 2.10261 2.13511 2.16079 2.16994 2.20152 2.22086 2.23030 2.26036 2.27514 2.29768 2.31752 2.40182 2.48847 2.50936 2.58117 2.61807 2.66022 2.68369 2.69080 2.71345 2.71992 2.74911 2.75320 2.78938 2.80224 2.81439 2.82132 2.87019 2.87910 2.88830 2.93574 2.98967 3.00401 3.02069 3.06043 3.11944 3.14390 3.15934 3.19252 3.20048 3.21782 3.23292 3.24667 3.25431 3.28220 3.29474 3.31384 3.32737 3.35014 3.35572 3.36054 3.38472 3.38955 3.39141 3.41275 3.41762 3.43006 3.44117 3.44842 3.46795 3.47358 3.48429 3.49134 3.49650 3.51362 3.54237 3.55165 3.55951 3.62591 3.66365 3.71322 3.75442 3.76712 3.78495 3.89337 3.90818 3.91763 3.94550 3.96876 3.98339 3.99203 4.03714 4.07679 4.08601 4.10321 4.11835 4.13038 4.15123 4.17276 4.18950 4.21763 4.23348 4.27450 4.30806 4.32448 4.33145 4.34088 4.35422 4.36643 4.38386 4.50779 4.60912 4.61582 4.62333 4.65920 4.67073 4.67831 4.69630 4.70122 4.71089 4.71578 4.73441 4.73916 4.75589 4.77990 4.79154 4.80666 4.82559 4.83955 4.85612 4.88056 4.90577 4.93094 4.94155 4.95014 4.97612 4.98524 5.01791 5.03288 5.04113 5.05921 5.07467 5.08477 5.09193 5.11765 5.12185 5.14654 5.16007 5.17526 5.18579 5.19296 5.19964 5.20252 5.22380 5.23596 5.25938 5.27147 5.27759 5.28682 5.30042 5.30580 5.31976 5.34187 5.35267 5.36786 5.38184 5.40382 5.40907 5.42394 5.44361 5.45160 5.45870 5.46432 5.47606 5.48115 5.48578 5.51236 5.53283 5.54842 5.56840 5.58121 5.58384 5.60278 5.61505 5.63321 5.63884 5.67659 5.70191 5.74125 5.75199 5.75913 5.76644 5.77443 5.80397 5.81955 5.84618 5.86883 5.88493 5.94748 6.09022 6.42549 6.47920 6.50615 6.54056 6.55076 6.59007 6.65971 6.66348 6.66721 6.66900 6.67302 6.70138 6.71480 6.74956 6.76814 6.79153 6.83742 6.87760 6.87920 6.91812 6.92569 6.94877 6.95805 6.98263 7.00080 7.00846 7.01648 7.03259 7.03529 7.05663 7.07389 7.10090 7.12042 7.14669 7.17934 7.23759 7.34562 7.39045 7.40038 7.45976 7.46753 7.68879 8.03955 8.07281 14.33184 14.34162 14.34425 14.36652 14.37091 14.39024 14.39317 14.40127 14.40341 14.41623 14.42454 14.42647 14.43160 14.43874 14.44349 14.45344 14.46148 14.47042 14.48124 14.50657 14.58644 14.64206 14.64675 14.65328 14.66441 14.67063 14.68032 14.79842 14.89837 14.98679 15.01910 15.03009 15.03570 15.07438 15.09221 16.01161 19.35768 19.35978 19.36976 19.37412 19.39173 19.40895 19.42937 19.44382 19.45548 19.49205 19.53739 19.58748 19.62331 19.63287 19.68565 49.97208 49.99592 50.01000 50.02294 50.03757 50.07829 50.17212 66.99152 67.07053 67.10074 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.834784 0.616390 0.481216 0.383875 -0.676697 0.401936 -0.932429 0.607347 0.271574 0.246117 -0.694580 0.361216 -0.601337 0.347710 0.236919 -0.655480 0.400395 0.238853 -0.583494 0.273947 0.307484 1.189960 -0.393754 -0.455610 -0.536775 -0.00000 3.3565 -1.0013 -2.2977 4.1890 -57.0945 -72.6249 -63.3412 -18.7608 3.4250 -3.6427 7.2590 -8.2713 1.0123 -18.7608 3.4250 -3.6427 29.8175 -14.6004 -16.3211 9.2331 -3.8680 -16.8968 7.1593 -28.7606 -0.3438 -0.8449 -1100.6896 -1131.3074 -565.0047 -193.0582 -23.0138 -101.2381 -45.3426 7.1983 -8.7514 -348.7597 -237.1011 -257.7539 -25.0447 44.0971 -26.1316 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-BF3/ CONF42 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0748603 RMSD=2.218e-09 Dipole=0.0492258,1.6266669,-0.2602601 Quadrupole=-12.9437966,3.1922099,9.7515867,-2.1892622,-6.2023432,-7.9025494 PG=C01 [X(B1F3H14O7)] 0 0.5948607547 1.5481116423 1.4142408081 0 1.3832072685 0.7783087362 1.5307293011 0 0.8125468477 2.1313688315 0.6328902369 0 2.3927231955 -0.5143688952 0.6663364562 0 0.6847184495 0.9275714649 -2.5676923557 0 -0.1659640976 0.5466529496 -2.2573254587 0 -1.5365828667 0.2434073857 0.9091008908 0 -0.2865224822 1.0714670824 1.2259293282 0 0.660792735 0.9205212047 -3.5296450072 0 -2.4006385761 0.5260933594 1.219453038 0 2.2835200551 -0.2021954167 1.6001837118 0 1.8563687524 -0.9567358144 2.0652194847 0 0.6855337685 -2.2504858809 2.3750071439 0 0.0435316263 -2.1841403572 1.6473764366 0 0.1934037173 -2.4959702647 3.1629668021 0 1.2107724751 2.8936270826 -0.7549866646 0 1.0477251731 2.3200350385 -1.5341662521 0 0.9103031788 3.7794099812 -0.9764142305 0 2.0390843743 -1.0521486092 -0.947826096 0 1.1905378851 -1.5047081383 -0.8221145437 0 1.844811904 -0.3699533843 -1.6103970364 0 -1.6552200136 -0.7448677848 -0.1608138018 0 -0.5691143366 -1.6783720064 -0.0078465994 0 -2.8728111613 -1.3909309411 -0.1209485247 0 -1.4700131324 -0.1204354555 -1.4419538496