Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-BF3/ CONF62 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:1.4361,1.11,1.1308;1.8635,.1007,1.2003;1.6853,1.5807,.2581;2.1085,-1.6112,.427;-.8271,3.0772,-1.1223;-1.1145,2.4462,-.4447;-1.1171,.7963,.6602;.4411,1.0048,1.0871;-1.3179,2.8223,-1.907;-1.7789,.8356,1.3558;2.2488,-1.1727,1.3012;1.5979,-1.5921,1.9099;.094,-2.0601,2.6429;-.0552,-2.946,2.9761;-.5397,-1.9261,1.9231;1.7617,2.29,-1.1036;1.8249,1.6387,-1.807;.8663,2.6931,-1.2055;1.5356,-2.1871,-1.0904;1.0696,-3.0232,-1.025;.851,-1.5423,-1.3229;-1.4076,-.2652,-.324;-.3933,-.1787,-1.3058;-1.33,-1.5403,.2897;-2.6464,-.0998,-.8936; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071805/Gau-21755.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071805/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF62/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/ CONF62 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 R26 1 1 1 2 3 4 4 5 5 5 7 7 7 11 12 13 13 15 16 16 19 19 21 22 22 22 2 3 8 11 16 11 19 6 9 18 8 10 22 12 13 14 15 24 17 18 20 21 23 23 24 25 1.0982 1.0224 1.0016 1.3342 1.5373 0.988 1.7212 0.9694 0.96 1.7384 1.629 0.961 1.4764 0.985 1.7373 0.9582 0.9683 1.8552 0.9607 0.9872 0.9594 0.9688 1.8461 1.4143 1.4172 1.3735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A31 A32 2 2 3 6 6 9 8 8 10 2 2 4 11 12 12 14 13 3 3 17 4 4 20 19 7 7 7 23 23 24 21 15 1 1 1 5 5 5 7 7 7 11 11 11 12 13 13 13 15 16 16 16 19 19 19 21 22 22 22 22 22 22 23 24 3 8 8 9 18 18 10 22 22 4 12 12 13 14 15 15 24 17 18 18 20 21 21 23 23 24 25 24 25 25 22 22 112.472 107.0248 104.6715 104.2925 100.2855 113.5927 117.6367 117.0598 112.1142 108.4029 105.2042 105.3004 161.363 122.0396 102.4506 106.5291 164.172 109.815 103.5781 105.1286 113.1453 102.948 104.6674 164.961 106.1219 110.3293 111.549 108.4488 110.5867 109.7102 116.3969 126.277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 1 1 11 1 5 1 1 11 1 5 2 3 4 8 18 2 3 4 8 18 11 16 19 7 16 11 16 19 7 16 21 6 3 12 8 21 6 3 12 8 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.5532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 168.9805 171.9773 181.5806 166.1763 185.9413 182.5237 190.2616 193.4034 176.107 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 D37 D38 D39 D40 D41 D42 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 2 2 12 12 8 8 8 10 10 10 2 4 11 11 12 14 13 4 20 19 7 24 25 7 23 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 11 11 11 11 7 7 7 7 7 7 11 11 12 12 13 13 15 19 19 21 22 22 22 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 22 22 22 22 22 22 12 12 13 13 15 15 24 21 21 23 23 23 23 24 24 24 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 20 21 20 21 23 24 25 23 24 25 13 13 14 15 24 24 22 23 23 22 21 21 21 15 15 15 97.7257 -42.0238 -145.9467 74.3038 -42.1976 -153.1862 71.1173 -39.8714 28.3697 138.2616 -84.8298 25.0622 -18.1338 93.9959 -126.4404 -14.3108 -132.9711 -22.8425 -24.1169 86.0117 -41.7538 75.529 -162.2624 177.9083 -64.8089 57.3996 47.1821 -67.2441 140.4229 21.6143 1.9358 -127.2785 -66.6708 -12.0095 106.4854 -56.0394 109.0721 -9.4604 -129.7979 -15.955 99.8791 -139.2399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 822.7726430495 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= 2.06D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 94 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00029 0.00075 0.00184 0.00221 0.00243 0.00426 0.00598 0.00749 0.00817 0.00866 0.00936 0.01206 0.01717 0.01761 0.01888 0.02286 0.02609 0.03017 0.03143 0.03297 0.03761 0.04093 0.04343 0.04474 0.04852 0.05243 0.06061 0.06263 0.07088 0.07366 0.07571 0.08011 0.08393 0.08566 0.08910 0.09583 0.09878 0.10578 0.11051 0.12367 0.12564 0.12960 0.13851 0.15662 0.16868 0.18276 0.19613 0.26173 0.28640 0.33321 0.38149 0.40957 0.42714 0.45038 0.48245 0.49319 0.51212 0.52248 0.52679 0.54307 0.55076 0.55309 0.55661 0.57994 0.60482 0.65613 0.70829 1.48978 -1.37240863e-07 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 R26 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 A41 A42 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 D37 D38 D39 D40 D41 D42 1.98049 1.96516 1.91046 2.77052 2.83302 1.83829 3.73530 1.84284 1.81846 3.37718 3.01059 1.81967 2.80585 1.86415 3.25559 1.81626 1.84192 3.38958 1.83925 1.85927 1.81843 1.84284 3.31214 2.69814 2.67885 2.61324 1.85130 1.88141 1.83052 1.83755 1.80954 2.18506 2.05845 2.03733 1.93698 1.83519 1.92073 1.84980 2.96115 2.21127 1.96443 1.86311 2.94943 1.82355 1.82745 1.85275 2.17896 1.62588 1.86816 2.71949 1.84349 1.92009 1.93635 1.89087 1.93009 1.94008 2.94213 2.01336 3.02172 3.04280 2.68775 3.16431 2.78798 3.10479 3.28785 3.40774 3.34219 3.14766 2.00388 -0.42616 -2.35669 1.49645 -0.34903 -2.31308 1.57224 -0.39180 0.33797 2.25440 -1.60839 0.30805 -0.31085 1.53715 -2.33726 -0.48927 3.08059 -1.26999 -1.28488 0.64772 -0.53849 1.49859 -2.63056 -2.96493 -0.92785 1.22619 0.70755 -1.26814 -2.51717 -0.17281 -0.33023 2.16905 0.76248 0.77759 3.01127 0.74745 -0.29851 -2.35529 1.79767 -1.60922 0.39801 2.52211 0.00003 0.00004 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00004 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00000 -0.00001 0.00003 -0.00001 0.00001 -0.00000 -0.00001 0.00003 -0.00001 0.00001 -0.00000 -0.00003 -0.00002 0.00005 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00005 0.00002 -0.00002 0.00005 0.00001 -0.00005 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 -0.00003 -0.00002 -0.00000 0.00001 -0.00000 0.00002 -0.00000 0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00018 -0.00004 0.00001 0.00040 -0.00002 -0.00005 0.00048 0.00002 0.00001 -0.00067 -0.00015 0.00000 0.00001 0.00006 -0.00079 -0.00002 0.00000 -0.00049 -0.00002 0.00008 -0.00000 0.00000 0.00007 -0.00011 0.00009 -0.00002 0.00028 0.00000 -0.00005 -0.00013 -0.00032 -0.00069 -0.00016 -0.00003 -0.00011 -0.00010 -0.00006 0.00004 0.00031 -0.00025 -0.00014 0.00010 0.00031 -0.00013 -0.00007 -0.00001 0.00017 -0.00013 -0.00006 0.00074 0.00017 -0.00008 -0.00003 0.00006 -0.00007 -0.00003 -0.00041 -0.00009 0.00001 -0.00021 -0.00034 0.00013 0.00062 0.00018 -0.00006 0.00027 -0.00011 0.00022 -0.00074 -0.00030 -0.00041 0.00003 0.00035 0.00039 0.00041 0.00045 -0.00030 -0.00039 -0.00036 -0.00045 0.00082 0.00080 0.00160 0.00158 0.00027 -0.00000 0.00010 -0.00017 -0.00010 0.00002 -0.00009 0.00032 0.00044 0.00033 -0.00131 -0.00119 0.00165 0.00129 -0.00197 -0.00239 0.00176 0.00062 0.00073 -0.00427 0.00386 0.00384 0.00389 0.00019 0.00038 0.00031 0.00002 0.00006 -0.00001 0.00003 -0.00009 0.00005 -0.00004 0.00002 -0.00001 -0.00004 0.00010 0.00000 0.00004 0.00000 0.00038 -0.00001 0.00001 -0.00018 0.00000 0.00001 -0.00000 -0.00001 -0.00020 0.00003 -0.00012 0.00001 -0.00013 -0.00008 0.00002 0.00012 -0.00004 0.00041 -0.00014 0.00023 0.00006 -0.00010 0.00012 -0.00007 0.00017 -0.00050 -0.00026 -0.00009 -0.00005 0.00003 -0.00006 0.00001 0.00002 0.00012 0.00001 0.00003 -0.00010 0.00002 -0.00003 -0.00004 0.00008 0.00005 -0.00011 0.00025 -0.00006 0.00003 0.00032 -0.00002 -0.00001 0.00007 0.00002 0.00008 0.00009 0.00002 0.00064 0.00037 0.00046 0.00019 -0.00005 0.00005 -0.00013 -0.00003 0.00016 0.00016 0.00027 0.00027 -0.00054 -0.00053 -0.00094 -0.00093 -0.00014 -0.00003 0.00001 0.00012 -0.00042 -0.00050 -0.00044 -0.00052 -0.00061 -0.00054 0.00066 0.00076 0.00030 -0.00089 0.00063 -0.00050 -0.00004 -0.00050 -0.00042 -0.00014 0.00065 0.00069 0.00060 -0.00017 -0.00030 -0.00019 -0.00016 0.00002 0.00000 0.00043 -0.00012 -0.00001 0.00045 0.00003 0.00000 -0.00071 -0.00006 0.00001 0.00005 0.00006 -0.00041 -0.00003 0.00001 -0.00067 -0.00001 0.00008 -0.00000 -0.00000 -0.00013 -0.00008 -0.00003 -0.00000 0.00016 -0.00007 -0.00003 -0.00001 -0.00036 -0.00028 -0.00030 0.00020 -0.00005 -0.00020 0.00005 -0.00002 0.00048 -0.00076 -0.00040 0.00001 0.00026 -0.00010 -0.00013 -0.00000 0.00019 -0.00001 -0.00005 0.00078 0.00006 -0.00006 -0.00006 0.00002 0.00001 0.00002 -0.00053 0.00016 -0.00005 -0.00018 -0.00002 0.00012 0.00061 0.00025 -0.00005 0.00036 -0.00003 0.00024 -0.00010 0.00007 0.00005 0.00022 0.00030 0.00044 0.00028 0.00042 -0.00014 -0.00023 -0.00008 -0.00018 0.00027 0.00026 0.00066 0.00065 0.00013 -0.00003 0.00011 -0.00005 -0.00052 -0.00048 -0.00053 -0.00020 -0.00016 -0.00022 -0.00065 -0.00043 0.00196 0.00041 -0.00134 -0.00289 0.00172 0.00012 0.00031 -0.00440 0.00451 0.00454 0.00449 0.00002 0.00008 0.00012 1.98034 1.96517 1.91046 2.77095 2.83291 1.83828 3.73575 1.84287 1.81846 3.37647 3.01054 1.81967 2.80591 1.86422 3.25518 1.81623 1.84193 3.38891 1.83923 1.85935 1.81842 1.84284 3.31201 2.69807 2.67882 2.61324 1.85145 1.88133 1.83049 1.83754 1.80918 2.18478 2.05814 2.03753 1.93693 1.83499 1.92078 1.84977 2.96163 2.21052 1.96403 1.86312 2.94969 1.82345 1.82732 1.85275 2.17915 1.62587 1.86810 2.72027 1.84355 1.92003 1.93630 1.89090 1.93010 1.94010 2.94161 2.01352 3.02166 3.04262 2.68773 3.16443 2.78859 3.10504 3.28780 3.40810 3.34216 3.14790 2.00378 -0.42608 -2.35665 1.49667 -0.34873 -2.31264 1.57253 -0.39138 0.33783 2.25418 -1.60847 0.30787 -0.31057 1.53741 -2.33660 -0.48862 3.08072 -1.27002 -1.28477 0.64767 -0.53901 1.49810 -2.63109 -2.96512 -0.92801 1.22598 0.70690 -1.26857 -2.51521 -0.17240 -0.33157 2.16615 0.76420 0.77771 3.01158 0.74305 -0.29400 -2.35075 1.80216 -1.60919 0.39809 2.52223 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000015 0.001656 0.000370 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.705394e-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 R26 1 1 1 2 3 4 4 5 5 5 7 7 7 11 12 13 13 15 16 16 19 19 21 22 22 22 2 3 8 11 16 11 19 6 9 18 8 10 22 12 13 14 15 24 17 18 20 21 23 23 24 25 1.048 1.0399 1.011 1.4661 1.4992 0.9728 1.9766 0.9752 0.9623 1.7871 1.5931 0.9629 1.4848 0.9865 1.7228 0.9611 0.9747 1.7937 0.9733 0.9839 0.9623 0.9752 1.7527 1.4278 1.4176 1.3829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A31 A32 2 2 3 6 6 9 8 8 10 2 2 4 11 12 12 14 13 3 3 17 4 4 20 19 7 7 7 23 23 24 21 15 1 1 1 5 5 5 7 7 7 11 11 11 12 13 13 13 15 16 16 16 19 19 19 21 22 22 22 22 22 22 23 24 3 8 8 9 18 18 10 22 22 4 12 12 13 14 15 15 24 17 18 18 20 21 21 23 23 24 25 24 25 25 22 22 106.0716 107.7966 104.8813 105.284 103.6792 125.1948 117.9403 116.7303 110.9807 105.1489 110.0495 105.9855 169.6612 126.6965 112.5537 106.7485 168.9901 104.4819 104.7051 106.1547 124.8449 93.1559 107.0375 155.8153 105.6243 110.0129 110.9449 108.339 110.5861 111.1585 168.5718 115.3573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A33 A34 A35 A36 A37 A38 A39 A40 A41 1 1 11 1 5 1 1 11 1 2 3 4 8 18 2 3 4 8 11 16 19 7 16 11 16 19 7 21 6 3 12 8 21 6 3 12 -1 -1 -1 -1 -1 -2 -2 -2 -2 173.1317 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.3396 153.9965 181.3019 159.7394 177.8916 188.38 195.2489 191.4932 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 D37 D38 D39 D40 D41 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 2 2 12 12 8 8 8 10 10 10 2 4 11 11 12 14 13 4 20 19 7 24 25 7 23 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 11 11 11 11 7 7 7 7 7 7 11 11 12 12 13 13 15 19 19 21 22 22 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 22 22 22 22 22 22 12 12 13 13 15 15 24 21 21 23 23 23 23 24 24 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 20 21 20 21 23 24 25 23 24 25 13 13 14 15 24 24 22 23 23 22 21 21 21 15 15 114.8141 -24.4171 -135.0285 85.7403 -19.998 -132.5295 90.0829 -22.4486 19.3643 129.1679 -92.1538 17.6497 -17.8101 88.072 -133.9152 -28.0331 176.5048 -72.7652 -73.6183 37.1117 -30.8533 85.8627 -150.7198 -169.8777 -53.1618 70.2557 40.5398 -72.6591 -144.2231 -9.9014 -18.9208 124.2772 43.6869 44.5528 172.5329 42.8259 -17.1034 -134.9482 102.999 -92.2013 22.8042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0269785764 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:1.4361,1.11,1.1308;1.8635,.1007,1.2003;1.6853,1.5807,.2581;2.1085,-1.6112,.427;-.8271,3.0772,-1.1223;-1.1145,2.4462,-.4447;-1.1171,.7963,.6602;.4411,1.0048,1.0871;-1.3179,2.8223,-1.907;-1.7789,.8356,1.3558;2.2488,-1.1727,1.3012;1.5979,-1.5921,1.9099;.094,-2.0601,2.6429;-.0552,-2.946,2.9761;-.5397,-1.9261,1.9231;1.7617,2.29,-1.1036;1.8249,1.6387,-1.807;.8663,2.6931,-1.2055;1.5356,-2.1871,-1.0904;1.0696,-3.0232,-1.025;.851,-1.5423,-1.3229;-1.4075,-.2652,-.324;-.3933,-.1787,-1.3058;-1.33,-1.5403,.2897;-2.6464,-.0998,-.8936; 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0.7144480 0.6870862 0.4593770 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= 1.32D-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 9.45933390e-01 3.00129546e-01 3.40890469e-02 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 0.000879743 0.002017797 0.000872160 -0.000350725 0.001733507 -0.000334164 -0.000080663 -0.000938512 0.001783553 0.000308339 -0.000744480 -0.000122160 0.002698806 0.002360533 0.000295205 -0.001560187 -0.004131140 0.003107408 0.002572026 0.004169289 0.001720925 -0.001244363 -0.000551485 -0.001021169 -0.002371875 -0.000064877 -0.002945830 -0.001876770 -0.000505642 0.000466449 0.001860210 -0.001162617 0.001078970 0.000479001 -0.000549656 0.000074987 0.003251470 0.002138087 0.001114159 -0.001246354 -0.003087926 0.002087203 -0.004098627 0.000199910 -0.004674677 0.001620867 0.001620064 0.000960457 0.000444507 -0.001488654 -0.002760575 -0.000943435 0.000763953 -0.001013509 0.003837774 0.000648587 0.000745912 -0.001205894 -0.003424610 -0.000769641 -0.004328360 0.003111686 -0.001123449 -0.002329840 0.002556266 0.001028891 0.008050443 -0.000310680 -0.003712520 0.002908517 -0.006695401 0.005851137 -0.007274611 0.002335999 -0.002709722 0.008050443 0.002591508 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.032036820873 -860.032037629426 -0.000000808553 -860.032037620773 0.000000008652 -860.032037644094 -0.000000023321 -860.032037644220 -0.000000000125 -860.032037644273 -0.000000000053 -860.032037644266 0.000000000007 -860.032037644 7 8.574111859653e+02 -3.692112951290e+03 1.148699431399e+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) PT38516.100S Tue Apr 25 00:51:34 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 -0.722457 0.548622 0.491141 0.418157 -0.591623 0.323973 -0.854595 0.397783 0.268937 0.296072 -0.731755 0.397340 -0.614489 0.289285 0.305948 -0.617591 0.259008 0.408396 -0.549924 0.259438 0.270104 0.871372 -0.410812 -0.407520 -0.304808 -0.00000 -24.65459 -24.64863 -24.63455 -19.18927 -19.16888 -19.14913 -19.14665 -19.14658 -19.14551 -19.14116 -6.86357 -1.20391 -1.16358 -1.15490 -1.09716 -1.05825 -1.04357 -1.03787 -1.03322 -1.02837 -1.02172 -0.60250 -0.59614 -0.58535 -0.57672 -0.56373 -0.56194 -0.55881 -0.54902 -0.53187 -0.50501 -0.50368 -0.46361 -0.44776 -0.44095 -0.43267 -0.42715 -0.41958 -0.41468 -0.40859 -0.40028 -0.39211 -0.39125 -0.37203 -0.37091 -0.36316 -0.34774 -0.34657 -0.34253 -0.33999 -0.33319 -0.02245 -0.00008 0.00684 0.03213 0.04159 0.06863 0.07390 0.07589 0.09428 0.09804 0.10181 0.11432 0.12939 0.13133 0.13742 0.14214 0.14881 0.15356 0.15674 0.16616 0.17534 0.17968 0.18310 0.19380 0.20107 0.21536 0.21656 0.21857 0.21992 0.22514 0.22930 0.24021 0.24258 0.25199 0.25762 0.25934 0.26501 0.26939 0.27379 0.27752 0.29046 0.29345 0.29482 0.30968 0.31081 0.31808 0.32897 0.33790 0.34561 0.34920 0.36776 0.38613 0.38874 0.40064 0.42161 0.43434 0.45261 0.46577 0.47417 0.47629 0.48960 0.49513 0.50916 0.51915 0.53353 0.53542 0.54615 0.55785 0.56191 0.57608 0.58561 0.59520 0.59978 0.61245 0.61710 0.63109 0.64212 0.66499 0.67619 0.76890 0.91087 0.91453 0.94056 0.94578 0.95291 0.96517 0.96687 0.98308 0.99885 1.00130 1.01209 1.01700 1.02735 1.03082 1.03567 1.04650 1.06266 1.07916 1.09346 1.11197 1.11684 1.14006 1.17956 1.20805 1.23862 1.25051 1.26932 1.27183 1.29042 1.30579 1.31518 1.32997 1.34780 1.35120 1.35279 1.35638 1.37105 1.38444 1.38764 1.39989 1.41242 1.42381 1.43191 1.44323 1.45461 1.46251 1.47052 1.50310 1.51118 1.52295 1.52754 1.53614 1.55120 1.56006 1.57528 1.59069 1.62492 1.63869 1.65062 1.67418 1.68688 1.71091 1.71545 1.74408 1.76853 1.77772 1.79285 1.83501 1.84474 1.94337 1.99149 2.00264 2.02098 2.03489 2.08362 2.09743 2.14539 2.15059 2.16674 2.19737 2.23307 2.26149 2.28512 2.30119 2.34406 2.37156 2.38898 2.40360 2.43288 2.45651 2.46857 2.50843 2.51024 2.62264 2.62876 2.65890 2.67193 2.70400 2.72182 2.73808 2.76809 2.78819 2.84332 2.91897 3.05074 3.06450 3.08623 3.10172 3.11019 3.12166 3.12541 3.14349 3.15077 3.16884 3.17828 3.19560 3.20591 3.28337 3.28706 3.29015 3.30214 3.30399 3.32457 3.33274 3.49691 3.49979 3.65858 3.67036 3.69994 3.71690 3.72961 3.77695 3.79817 3.80653 3.82127 3.83761 3.84546 3.85364 3.86666 3.87770 3.88818 3.89481 3.90248 3.91122 3.91627 3.92145 3.96642 3.97390 4.08851 4.23235 4.25491 4.37333 4.64999 4.71290 4.94806 4.95762 4.97623 4.99152 5.00165 5.07390 5.16786 5.30890 5.32887 5.37427 5.37778 5.39897 5.43836 5.54390 5.62879 5.63135 5.64430 5.67333 5.67507 5.70306 5.75640 6.31006 6.35505 6.38558 6.39576 6.43035 6.47755 6.50024 6.63243 6.72284 14.56625 49.86353 49.86986 49.87538 49.88250 49.91136 49.94718 49.96140 66.83055 66.84408 66.85691 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 -0.612046 0.471365 0.405843 0.321997 -0.621430 0.342242 -0.846074 0.445410 0.276408 0.301397 -0.676877 0.423237 -0.647038 0.289656 0.317942 -0.646909 0.344896 0.389001 -0.649050 0.313504 0.297348 0.974246 -0.464520 -0.376904 -0.373644 -0.00000 3.62636315e-01 -4.65410421e-01 3.51355635e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9217 -1.1830 0.8931 1.7454 -65.4591 -76.0649 -58.9415 -3.9282 -8.0918 -12.4142 1.3627 -9.2431 7.8804 -3.9282 -8.0918 -12.4142 70.6037 0.3905 27.9887 -9.3581 16.4080 5.4476 -4.0075 -5.1158 8.2224 -1.4196 -1120.3426 -1258.9521 -347.3777 -44.5470 -126.1735 -7.8642 -87.7498 -16.3654 -85.4460 -445.0300 -280.1126 -217.7466 20.7114 -8.1475 3.0984 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0320376 1.406E-9 1.666E-5 -8.9985655,-0.7392901,9.7378557,-7.0104322,-5.6259222,1.4919866 C01 [X(B1F3H14O7)] 0.3855092 -0.5656873 -0.0542521 -0.000009466 0.000022776 0.000022491 0.000008071 -0.000016153 -0.000005277 0.000008730 -0.000000713 -0.000033267 -0.000003100 0.000005019 0.000002863 -0.000012417 0.000002533 -0.000013775 0.000008813 0.000004011 0.000001633 0.000002554 -0.000019218 -0.000005891 -0.000010144 0.000001795 0.000007193 0.000007777 0.000004616 -0.000001030 0.000006863 0.000009235 -0.000000483 0.000022435 -0.000021929 0.000029013 -0.000006364 0.000019206 -0.000018748 -0.000009885 0.000015562 0.000013773 0.000006777 0.000009946 0.000001361 -0.000008554 -0.000032359 -0.000020665 0.000001632 0.000012460 0.000000603 0.000005442 -0.000006971 0.000005343 -0.000007534 0.000003209 0.000008098 -0.000013574 -0.000012525 -0.000005928 0.000000521 -0.000003253 -0.000004114 0.000019350 0.000001982 0.000010815 0.000007880 -0.000052603 0.000065016 -0.000019787 0.000013746 -0.000029283 0.000012813 0.000034640 -0.000022241 -0.000018831 0.000004989 -0.000007500 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:1.3608,1.1984,1.2533;1.7088,.2177,1.3775;1.6649,1.4937,.3037;2.292,-1.3961,.4305;-.6486,2.5122,-1.5857;-1.0212,2.1207,-.774;-1.1953,1.1124,.8264;.3516,1.1642,1.2038;-1.2537,2.2598,-2.29;-1.8249,1.4874,1.451;2.1762,-1.1719,1.37;1.4669,-1.7691,1.7064;.0369,-2.6326,2.1278;-.1576,-3.0429,2.9749;-.7746,-2.1722,1.8458;1.9347,1.7389,-1.1505;2.0556,.8503,-1.5288;1.0827,2.0756,-1.5093;1.8409,-1.0893,-1.4694;2.0173,-1.7098,-2.1834;.8807,-1.1129,-1.301;-1.7026,-.1637,.2616;-.6028,-.7344,-.4478;-2.0648,-1.0477,1.309;-2.7672,.062,-.5917; Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-BF3/ CONF62 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:1.3608,1.1984,1.2533;1.7088,.2177,1.3775;1.6649,1.4937,.3037;2.292,-1.3961,.4305;-.6486,2.5122,-1.5857;-1.0212,2.1207,-.774;-1.1953,1.1124,.8264;.3516,1.1642,1.2038;-1.2537,2.2598,-2.29;-1.8249,1.4874,1.451;2.1762,-1.1719,1.37;1.4669,-1.7691,1.7064;.0369,-2.6326,2.1278;-.1576,-3.0429,2.9749;-.7746,-2.1722,1.8458;1.9347,1.7389,-1.1505;2.0556,.8503,-1.5288;1.0827,2.0756,-1.5093;1.8409,-1.0893,-1.4694;2.0173,-1.7098,-2.1834;.8807,-1.1129,-1.301;-1.7026,-.1637,.2616;-.6028,-.7344,-.4478;-2.0648,-1.0477,1.309;-2.7672,.062,-.5917; Optimization 7H2O-BF3/ CONF62 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/CONF62/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 R26 1 1 1 2 3 4 4 5 5 5 7 7 7 11 12 13 13 15 16 16 19 19 21 22 22 22 2 3 8 11 16 11 19 6 9 18 8 10 22 12 13 14 15 24 17 18 20 21 23 23 24 25 1.048 1.0399 1.011 1.4661 1.4992 0.9728 1.9766 0.9752 0.9623 1.7871 1.5931 0.9629 1.4848 0.9865 1.7228 0.9611 0.9747 1.7937 0.9733 0.9839 0.9623 0.9752 1.7527 1.4278 1.4176 1.3829 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A31 A32 2 2 3 6 6 9 8 8 10 2 2 4 11 12 12 14 13 3 3 17 4 4 20 19 7 7 7 23 23 24 21 15 1 1 1 5 5 5 7 7 7 11 11 11 12 13 13 13 15 16 16 16 19 19 19 21 22 22 22 22 22 22 23 24 3 8 8 9 18 18 10 22 22 4 12 12 13 14 15 15 24 17 18 18 20 21 21 23 23 24 25 24 25 25 22 22 106.0716 107.7966 104.8813 105.284 103.6792 125.1948 117.9403 116.7303 110.9807 105.1489 110.0495 105.9855 169.6612 126.6965 112.5537 106.7485 168.9901 104.4819 104.7051 106.1547 124.8449 93.1559 107.0375 155.8153 105.6243 110.0129 110.9449 108.339 110.5861 111.1585 168.5718 115.3573 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 1 1 11 1 5 1 1 11 1 5 2 3 4 8 18 2 3 4 8 18 11 16 19 7 16 11 16 19 7 16 21 6 3 12 8 21 6 3 12 8 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.1317 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.3396 153.9965 181.3019 159.7394 177.8916 188.38 195.2489 191.4932 180.3475 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 D37 D38 D39 D40 D41 D42 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 2 2 12 12 8 8 8 10 10 10 2 4 11 11 12 14 13 4 20 19 7 24 25 7 23 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 11 11 11 11 7 7 7 7 7 7 11 11 12 12 13 13 15 19 19 21 22 22 22 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 22 22 22 22 22 22 12 12 13 13 15 15 24 21 21 23 23 23 23 24 24 24 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 20 21 20 21 23 24 25 23 24 25 13 13 14 15 24 24 22 23 23 22 21 21 21 15 15 15 114.8141 -24.4171 -135.0285 85.7403 -19.998 -132.5295 90.0829 -22.4486 19.3643 129.1679 -92.1538 17.6497 -17.8101 88.072 -133.9152 -28.0331 176.5048 -72.7652 -73.6183 37.1117 -30.8533 85.8627 -150.7198 -169.8777 -53.1618 70.2557 40.5398 -72.6591 -144.2231 -9.9014 -18.9208 124.2772 43.6869 44.5528 172.5329 42.8259 -17.1034 -134.9482 102.999 -92.2013 22.8042 144.5061 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00004 0.00016 0.00017 0.00073 0.00143 0.00189 0.00267 0.00289 0.00396 0.00515 0.00572 0.00713 0.00803 0.00884 0.01018 0.01113 0.01259 0.01298 0.01494 0.01572 0.01606 0.01676 0.02003 0.02035 0.02343 0.02417 0.02551 0.02759 0.03056 0.03303 0.03526 0.03616 0.04202 0.04316 0.04967 0.05319 0.05858 0.06260 0.06352 0.06997 0.07826 0.08413 0.08604 0.09259 0.10019 0.10309 0.12562 0.13531 0.20811 0.22755 0.23866 0.26648 0.29673 0.32895 0.37534 0.38742 0.43883 0.45740 0.46707 0.47153 0.47740 0.48307 0.48937 0.52869 0.53572 0.54016 0.54315 0.54415 1.10655 Angle between quadratic step and forces= 86.95 degrees. 1 2 3 0.00349479 0.00006518 0.00000006 0.00008879 0.00002348 0.00002348 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 R26 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 A41 A42 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 D37 D38 D39 D40 D41 D42 1.98049 1.96516 1.91046 2.77052 2.83302 1.83829 3.73530 1.84284 1.81846 3.37718 3.01059 1.81967 2.80585 1.86415 3.25559 1.81626 1.84192 3.38958 1.83925 1.85927 1.81843 1.84284 3.31214 2.69814 2.67885 2.61324 1.85130 1.88141 1.83052 1.83755 1.80954 2.18506 2.05845 2.03733 1.93698 1.83519 1.92073 1.84980 2.96115 2.21127 1.96443 1.86311 2.94943 1.82355 1.82745 1.85275 2.17896 1.62588 1.86816 2.71949 1.84349 1.92009 1.93635 1.89087 1.93009 1.94008 2.94213 2.01336 3.02172 3.04280 2.68775 3.16431 2.78798 3.10479 3.28785 3.40774 3.34219 3.14766 2.00388 -0.42616 -2.35669 1.49645 -0.34903 -2.31308 1.57224 -0.39180 0.33797 2.25440 -1.60839 0.30805 -0.31085 1.53715 -2.33726 -0.48927 3.08059 -1.26999 -1.28488 0.64772 -0.53849 1.49859 -2.63056 -2.96493 -0.92785 1.22619 0.70755 -1.26814 -2.51717 -0.17281 -0.33023 2.16905 0.76248 0.77759 3.01127 0.74745 -0.29851 -2.35529 1.79767 -1.60922 0.39801 2.52211 0.00003 0.00004 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00004 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00000 -0.00001 0.00003 -0.00001 0.00001 -0.00000 -0.00001 0.00003 -0.00001 0.00001 -0.00000 -0.00003 -0.00002 0.00005 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00005 0.00002 -0.00002 0.00005 0.00001 -0.00005 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 -0.00003 -0.00002 -0.00000 0.00001 -0.00000 0.00002 -0.00000 0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00020 0.00016 0.00026 -0.00056 0.00004 -0.00101 0.00004 -0.00005 -0.00046 -0.00072 0.00003 0.00013 0.00006 -0.00076 0.00001 0.00004 -0.00227 0.00001 0.00001 0.00001 0.00003 -0.00060 -0.00004 -0.00007 -0.00005 0.00003 0.00014 0.00002 0.00060 -0.00010 0.00105 -0.00128 0.00172 -0.00016 -0.00040 0.00015 -0.00022 0.00063 -0.00216 -0.00060 -0.00008 -0.00197 -0.00028 -0.00016 0.00009 -0.00038 0.00168 -0.00015 0.00490 -0.00005 0.00007 -0.00021 0.00030 0.00019 -0.00028 -0.00137 0.00477 -0.00033 -0.00009 0.00026 0.00055 -0.00027 -0.00012 -0.00009 0.00129 -0.00020 0.00017 0.00221 0.00159 0.00239 0.00177 -0.00087 -0.00040 -0.00088 -0.00041 0.00197 0.00193 0.00179 0.00175 -0.00353 -0.00394 -0.00509 -0.00551 0.00049 0.00133 0.00051 0.00135 -0.00734 -0.00697 -0.00742 -0.00707 -0.00671 -0.00715 0.00376 0.00427 0.00018 -0.00366 -0.00702 -0.01101 0.01017 0.00576 0.00602 -0.06199 0.05882 0.05861 0.05864 0.00096 0.00110 0.00136 -0.00001 0.00020 0.00017 0.00027 -0.00056 0.00002 -0.00102 0.00004 -0.00005 -0.00046 -0.00071 0.00003 0.00013 0.00005 -0.00077 0.00001 0.00002 -0.00229 0.00001 0.00001 0.00001 0.00004 -0.00059 -0.00003 -0.00006 -0.00005 0.00004 0.00014 0.00002 0.00060 -0.00010 0.00105 -0.00129 0.00171 -0.00015 -0.00040 0.00016 -0.00024 0.00066 -0.00215 -0.00062 -0.00008 -0.00198 -0.00028 -0.00016 0.00009 -0.00041 0.00173 -0.00013 0.00486 -0.00010 0.00006 -0.00019 0.00038 0.00018 -0.00030 -0.00150 0.00481 -0.00031 -0.00009 0.00028 0.00054 -0.00027 -0.00008 -0.00008 0.00130 -0.00021 0.00017 0.00219 0.00158 0.00238 0.00177 -0.00088 -0.00040 -0.00088 -0.00040 0.00197 0.00193 0.00178 0.00174 -0.00353 -0.00394 -0.00510 -0.00551 0.00049 0.00139 0.00053 0.00143 -0.00738 -0.00696 -0.00742 -0.00711 -0.00669 -0.00715 0.00377 0.00428 0.00018 -0.00365 -0.00704 -0.01102 0.01015 0.00578 0.00604 -0.06201 0.05881 0.05860 0.05861 0.00097 0.00109 0.00137 1.98048 1.96536 1.91063 2.77079 2.83246 1.83831 3.73428 1.84288 1.81841 3.37672 3.00989 1.81969 2.80598 1.86420 3.25482 1.81627 1.84194 3.38729 1.83926 1.85928 1.81844 1.84289 3.31155 2.69812 2.67879 2.61319 1.85134 1.88155 1.83054 1.83815 1.80944 2.18611 2.05716 2.03904 1.93683 1.83480 1.92089 1.84956 2.96181 2.20912 1.96382 1.86304 2.94745 1.82327 1.82729 1.85284 2.17855 1.62761 1.86803 2.72435 1.84339 1.92015 1.93617 1.89125 1.93027 1.93979 2.94063 2.01817 3.02141 3.04272 2.68802 3.16486 2.78771 3.10471 3.28777 3.40904 3.34197 3.14783 2.00607 -0.42458 -2.35431 1.49822 -0.34991 -2.31347 1.57136 -0.39221 0.33994 2.25634 -1.60660 0.30979 -0.31437 1.53320 -2.34236 -0.49478 3.08108 -1.26860 -1.28435 0.64915 -0.54587 1.49163 -2.63798 -2.97203 -0.93454 1.21904 0.71133 -1.26386 -2.51699 -0.17646 -0.33727 2.15803 0.77263 0.78337 3.01731 0.68544 -0.23970 -2.29668 1.85629 -1.60824 0.39910 2.52348 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000015 0.014486 0.003506 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.285714e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 825.9975580688 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) -0.0272617870 0.000000 1.048032 0.000000 1.039916 1.668301 0.000000 2.876724 1.959884 2.959791 0.000000 3.717976 4.427483 3.155831 5.290260 0.000000 3.261028 3.962742 2.961364 4.979531 0.975189 0.000000 2.592938 3.088415 2.932504 4.313997 2.841937 1.899534 0.000000 1.010973 1.663762 1.625881 3.304251 3.255543 2.590562 1.593136 0.000000 4.529559 5.137814 3.978986 5.773930 0.962286 1.540041 3.321436 3.997970 0.000000 3.204897 3.755665 3.673606 5.128849 3.414053 2.449044 0.962926 2.214248 3.862441 0.000000 2.509354 1.466095 2.916146 0.972782 5.503472 5.065695 4.108630 2.968865 6.077515 4.804970 0.000000 3.003808 2.028349 3.557119 1.564599 5.800258 5.241520 4.020548 3.178179 6.293237 4.637469 0.986467 0.000000 4.146558 3.388574 4.796282 3.081465 6.381930 5.668647 4.151715 3.920245 6.716991 4.571492 2.699048 1.722784 0.000000 4.822716 4.082544 5.571211 3.897037 7.204152 6.439169 4.791610 4.593055 7.552441 5.062206 3.394657 2.422952 0.961125 0.000000 4.033832 3.478259 4.665645 3.465490 5.808153 5.035151 3.464743 3.579365 6.080846 3.827714 3.151926 2.281698 0.974703 1.553619 0.000000 2.529740 2.958998 1.499171 3.529197 2.731452 3.004155 3.754689 2.894646 3.425745 4.578870 3.857934 4.548290 5.784362 6.653019 5.622696 0.000000 2.888566 2.994469 1.981055 2.990150 3.174547 3.413245 4.022942 3.235572 3.676597 4.933937 3.536478 4.204120 5.438443 6.351310 5.341683 0.973288 0.000000 2.911788 3.489584 1.991077 4.156635 1.787124 2.229145 3.401843 2.953936 2.470256 4.190914 4.475712 5.026935 6.040620 6.917052 5.722738 0.983882 1.564668 0.000000 3.588500 3.135359 3.138019 1.976635 4.379788 4.356561 4.397384 3.800294 4.633204 5.348547 2.860287 3.269197 4.309988 5.249985 4.359363 2.847731 1.952440 3.254748 0.000000 4.549714 4.060868 4.070969 2.646990 5.028906 5.088391 5.229229 4.744219 5.144727 6.180159 3.597425 3.929050 4.833283 5.754657 4.923771 3.601044 2.642805 3.956929 0.962269 0.000000 3.478139 3.103384 3.159903 2.251738 3.944790 3.788282 3.713178 3.426260 4.111996 4.653588 2.969252 3.133537 3.844280 4.804864 3.710077 3.044125 2.299303 3.201698 0.975191 1.557837 0.000000 3.496148 3.609505 3.753535 4.183814 3.418210 2.599077 1.484793 2.621190 3.547631 2.038550 4.158181 3.835419 3.550200 4.247209 2.721171 4.340982 4.284638 3.988551 4.050922 4.712407 3.164867 0.000000 3.238042 3.095412 3.266761 3.096603 3.440584 2.903964 2.320593 2.691287 3.575284 3.167880 3.349419 3.161418 3.262802 4.152354 2.712409 3.612478 3.278273 3.444385 2.672340 3.290729 1.752709 1.427796 0.000000 4.096702 3.980768 4.623899 4.458160 4.801860 3.932747 2.377990 3.277603 4.954796 2.550377 4.243350 3.626489 2.756745 3.223934 1.793690 5.459893 5.351020 5.253992 4.793320 5.412876 3.936037 1.417587 2.306909 0.000000 4.662106 4.892475 4.742871 5.363380 3.388246 2.705524 2.363241 3.763659 3.163115 2.663141 5.459648 5.153747 4.745414 5.400972 3.860434 5.023143 4.975815 4.440504 4.830142 5.344529 3.897451 1.382869 2.310719 2.310205 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:-.4786,-1.2226,-1.7173;.323,-1.7156,-1.2559;-1.3241,-1.467,-1.1635;.9435,-2.5227,.4188;-2.9741,.9968,-.0834;-2.1277,1.2961,-.4642;-.3445,1.2967,-1.1187;-.3534,-.2295,-1.5755;-3.1252,1.5659,.6777;-.181,1.9676,-1.7898;1.3508,-2.3864,-.454;2.1139,-1.779,-.3059;3.2292,-.5004,-.0072;4.0892,-.3804,-.4193;2.7999,.3745,.0068;-2.4314,-1.6786,-.1752;-1.9776,-1.9269,.6493;-2.8048,-.7813,-.0226;-.3903,-2.0068,1.7833;-.3575,-2.2655,2.7096;-.1478,-1.0632,1.7414;.3807,1.6135,.1376;.2599,.4494,.9555;1.7554,1.8257,-.136;-.1779,2.7105,.7677; 0.7144480 0.6870862 0.4593770 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= 1.32D-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 -860.032037644266 -860.032037644 1 8.574111813788e+02 -3.692112953972e+03 1.148699438667e+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= 3.56D+01 1.26D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 2.18D+00 1.95D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.49D-02 1.70D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.46D-04 1.11D-03. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 2.95D-07 3.78D-05. 53 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 3.74D-10 1.56D-06. 4 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 3.47D-13 7.41D-08. 2 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 3.55D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 434 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.763 -1.307 76.985 -1.816 -2.263 68.730 90.191 -0.728 90.597 -3.117 -2.764 86.372 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3946.400S Tue Apr 25 00:59:59 2023 -24.65459 -24.64863 -24.63455 -19.18927 -19.16888 -19.14913 -19.14665 -19.14658 -19.14551 -19.14116 -6.86357 -1.20391 -1.16358 -1.15490 -1.09716 -1.05825 -1.04357 -1.03787 -1.03322 -1.02837 -1.02172 -0.60250 -0.59614 -0.58535 -0.57672 -0.56373 -0.56194 -0.55881 -0.54902 -0.53187 -0.50501 -0.50368 -0.46361 -0.44776 -0.44095 -0.43267 -0.42715 -0.41958 -0.41468 -0.40859 -0.40028 -0.39211 -0.39125 -0.37203 -0.37091 -0.36316 -0.34774 -0.34657 -0.34253 -0.33999 -0.33319 -0.02245 -0.00008 0.00684 0.03213 0.04159 0.06863 0.07390 0.07589 0.09428 0.09804 0.10181 0.11432 0.12939 0.13133 0.13742 0.14214 0.14881 0.15356 0.15674 0.16616 0.17534 0.17968 0.18310 0.19380 0.20107 0.21536 0.21656 0.21857 0.21992 0.22514 0.22930 0.24021 0.24258 0.25199 0.25762 0.25934 0.26501 0.26939 0.27379 0.27752 0.29046 0.29345 0.29482 0.30968 0.31081 0.31808 0.32897 0.33790 0.34561 0.34920 0.36776 0.38613 0.38874 0.40064 0.42161 0.43434 0.45261 0.46577 0.47417 0.47629 0.48960 0.49513 0.50916 0.51915 0.53353 0.53542 0.54615 0.55785 0.56191 0.57608 0.58561 0.59520 0.59978 0.61245 0.61710 0.63109 0.64212 0.66499 0.67619 0.76890 0.91087 0.91453 0.94056 0.94578 0.95291 0.96517 0.96687 0.98308 0.99885 1.00130 1.01209 1.01700 1.02735 1.03082 1.03567 1.04650 1.06266 1.07916 1.09346 1.11197 1.11684 1.14006 1.17956 1.20805 1.23862 1.25051 1.26932 1.27183 1.29042 1.30579 1.31518 1.32997 1.34780 1.35120 1.35279 1.35638 1.37105 1.38444 1.38764 1.39989 1.41242 1.42381 1.43191 1.44323 1.45461 1.46251 1.47052 1.50310 1.51118 1.52295 1.52754 1.53614 1.55120 1.56006 1.57528 1.59069 1.62492 1.63869 1.65062 1.67418 1.68688 1.71091 1.71545 1.74408 1.76853 1.77772 1.79285 1.83501 1.84474 1.94337 1.99149 2.00264 2.02098 2.03489 2.08362 2.09743 2.14539 2.15059 2.16674 2.19737 2.23307 2.26149 2.28512 2.30119 2.34406 2.37156 2.38898 2.40360 2.43288 2.45651 2.46857 2.50843 2.51024 2.62264 2.62876 2.65890 2.67193 2.70400 2.72182 2.73808 2.76809 2.78819 2.84332 2.91897 3.05074 3.06450 3.08623 3.10172 3.11019 3.12166 3.12541 3.14349 3.15077 3.16884 3.17828 3.19560 3.20591 3.28337 3.28706 3.29015 3.30214 3.30399 3.32457 3.33274 3.49691 3.49979 3.65858 3.67036 3.69994 3.71690 3.72961 3.77695 3.79817 3.80653 3.82127 3.83761 3.84546 3.85364 3.86666 3.87770 3.88818 3.89481 3.90248 3.91122 3.91627 3.92145 3.96642 3.97390 4.08851 4.23235 4.25491 4.37333 4.64999 4.71290 4.94806 4.95762 4.97623 4.99152 5.00165 5.07390 5.16786 5.30890 5.32887 5.37427 5.37778 5.39897 5.43836 5.54390 5.62879 5.63135 5.64430 5.67333 5.67507 5.70306 5.75640 6.31006 6.35505 6.38558 6.39576 6.43035 6.47755 6.50024 6.63243 6.72284 14.56625 49.86353 49.86986 49.87538 49.88250 49.91136 49.94718 49.96140 66.83055 66.84408 66.85691 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 -0.612045 0.471365 0.405843 0.321997 -0.621430 0.342242 -0.846074 0.445410 0.276408 0.301397 -0.676877 0.423237 -0.647038 0.289656 0.317942 -0.646909 0.344896 0.389001 -0.649050 0.313504 0.297348 0.974246 -0.464520 -0.376904 -0.373644 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 0.710573 -0.002780 -0.544678 0.068356 -0.039440 0.086987 -0.038197 0.974246 -0.464520 -0.376904 -0.373644 -0.00000 3.62636314e-01 -4.65410444e-01 3.51355288e-01 7.97625697e+01 -1.30684635e+00 7.69853261e+01 -1.81590218e+00 -2.26306128e+00 6.87302126e+01 -4.3306 0.0009 0.0009 0.0011 2.1523 4.5159 29.5532 43.1534 45.0211 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 29.5436 43.1504 45.0178 61.8350 74.7137 90.6838 98.4410 123.0315 152.3655 158.6315 171.5922 187.1078 197.2373 208.1115 229.2619 251.8500 254.4327 260.9085 316.9742 333.7697 357.2051 365.0032 371.6456 394.2885 396.2022 413.4011 432.0641 498.6137 504.5373 521.7524 538.1692 604.0780 617.9018 661.1884 705.1094 746.3779 747.2635 776.7659 813.7412 858.5492 937.5282 964.5741 982.6746 992.6950 1104.1782 1109.8631 1169.4615 1435.3868 1618.9029 1647.2293 1648.8414 1686.2889 1703.9617 1789.1988 1853.9434 2296.2663 2544.3668 3001.5245 3410.7665 3463.3054 3617.1105 3626.0093 3643.3585 3665.0291 3698.4315 3856.9533 3879.2631 3881.9397 3894.4940 9.1050 5.4664 9.6579 5.2694 7.9194 6.8194 7.1551 6.8733 5.1153 5.4520 6.0796 3.1068 2.0282 2.2432 5.2486 3.4012 4.9396 1.5331 2.5514 2.1798 1.6428 1.0810 3.2960 2.3236 1.9574 1.1698 1.6806 7.2308 6.0963 1.9568 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-0.000013768 0.000008815 0.000004021 0.000001618 0.000002551 -0.000019208 -0.000005886 -0.000010098 0.000001802 0.000007202 0.000007780 0.000004616 -0.000001023 0.000006863 0.000009236 -0.000000482 0.000022415 -0.000021941 0.000029002 -0.000006343 0.000019216 -0.000018754 -0.000009884 0.000015559 0.000013773 0.000006777 0.000009945 0.000001364 -0.000008558 -0.000032356 -0.000020668 0.000001638 0.000012468 0.000000592 0.000005442 -0.000006976 0.000005341 -0.000007537 0.000003210 0.000008098 -0.000013574 -0.000012528 -0.000005932 0.000000518 -0.000003248 -0.000004109 0.000019353 0.000001980 0.000010811 0.000007854 -0.000052613 0.000065027 -0.000019780 0.000013740 -0.000029289 0.000012821 0.000034646 -0.000022251 -0.000018825 0.000004988 -0.000007497 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:1.3608,1.1984,1.2533;1.7088,.2177,1.3775;1.6649,1.4937,.3037;2.292,-1.3961,.4305;-.6486,2.5122,-1.5857;-1.0212,2.1207,-.774;-1.1953,1.1124,.8264;.3516,1.1642,1.2038;-1.2537,2.2598,-2.29;-1.8249,1.4874,1.451;2.1762,-1.1719,1.37;1.4669,-1.7691,1.7064;.0369,-2.6326,2.1278;-.1576,-3.0429,2.9749;-.7746,-2.1722,1.8458;1.9347,1.7389,-1.1505;2.0556,.8503,-1.5288;1.0827,2.0756,-1.5093;1.8409,-1.0893,-1.4694;2.0173,-1.7098,-2.1834;.8807,-1.1129,-1.301;-1.7026,-.1637,.2616;-.6028,-.7344,-.4478;-2.0648,-1.0477,1.309;-2.7672,.062,-.5917; Gaussian 16 25-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:1.3608,1.1984,1.2533;1.7088,.2177,1.3775;1.6649,1.4937,.3037;2.292,-1.3961,.4305;-.6486,2.5122,-1.5857;-1.0212,2.1207,-.774;-1.1953,1.1124,.8264;.3516,1.1642,1.2038;-1.2537,2.2598,-2.29;-1.8249,1.4874,1.451;2.1762,-1.1719,1.37;1.4669,-1.7691,1.7064;.0369,-2.6326,2.1278;-.1576,-3.0429,2.9749;-.7746,-2.1722,1.8458;1.9347,1.7389,-1.1505;2.0556,.8503,-1.5288;1.0827,2.0756,-1.5093;1.8409,-1.0893,-1.4694;2.0173,-1.7098,-2.1834;.8807,-1.1129,-1.301;-1.7026,-.1637,.2616;-.6028,-.7344,-.4478;-2.0648,-1.0477,1.309;-2.7672,.062,-.5917; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF6 #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/ CONF62 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 51 825.9975580688 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) -0.0272617870 0.000000 1.048032 0.000000 1.039916 1.668301 0.000000 2.876724 1.959884 2.959791 0.000000 3.717976 4.427483 3.155831 5.290260 0.000000 3.261028 3.962742 2.961364 4.979531 0.975189 0.000000 2.592938 3.088415 2.932504 4.313997 2.841937 1.899534 0.000000 1.010973 1.663762 1.625881 3.304251 3.255543 2.590562 1.593136 0.000000 4.529559 5.137814 3.978986 5.773930 0.962286 1.540041 3.321436 3.997970 0.000000 3.204897 3.755665 3.673606 5.128849 3.414053 2.449044 0.962926 2.214248 3.862441 0.000000 2.509354 1.466095 2.916146 0.972782 5.503472 5.065695 4.108630 2.968865 6.077515 4.804970 0.000000 3.003808 2.028349 3.557119 1.564599 5.800258 5.241520 4.020548 3.178179 6.293237 4.637469 0.986467 0.000000 4.146558 3.388574 4.796282 3.081465 6.381930 5.668647 4.151715 3.920245 6.716991 4.571492 2.699048 1.722784 0.000000 4.822716 4.082544 5.571211 3.897037 7.204152 6.439169 4.791610 4.593055 7.552441 5.062206 3.394657 2.422952 0.961125 0.000000 4.033832 3.478259 4.665645 3.465490 5.808153 5.035151 3.464743 3.579365 6.080846 3.827714 3.151926 2.281698 0.974703 1.553619 0.000000 2.529740 2.958998 1.499171 3.529197 2.731452 3.004155 3.754689 2.894646 3.425745 4.578870 3.857934 4.548290 5.784362 6.653019 5.622696 0.000000 2.888566 2.994469 1.981055 2.990150 3.174547 3.413245 4.022942 3.235572 3.676597 4.933937 3.536478 4.204120 5.438443 6.351310 5.341683 0.973288 0.000000 2.911788 3.489584 1.991077 4.156635 1.787124 2.229145 3.401843 2.953936 2.470256 4.190914 4.475712 5.026935 6.040620 6.917052 5.722738 0.983882 1.564668 0.000000 3.588500 3.135359 3.138019 1.976635 4.379788 4.356561 4.397384 3.800294 4.633204 5.348547 2.860287 3.269197 4.309988 5.249985 4.359363 2.847731 1.952440 3.254748 0.000000 4.549714 4.060868 4.070969 2.646990 5.028906 5.088391 5.229229 4.744219 5.144727 6.180159 3.597425 3.929050 4.833283 5.754657 4.923771 3.601044 2.642805 3.956929 0.962269 0.000000 3.478139 3.103384 3.159903 2.251738 3.944790 3.788282 3.713178 3.426260 4.111996 4.653588 2.969252 3.133537 3.844280 4.804864 3.710077 3.044125 2.299303 3.201698 0.975191 1.557837 0.000000 3.496148 3.609505 3.753535 4.183814 3.418210 2.599077 1.484793 2.621190 3.547631 2.038550 4.158181 3.835419 3.550200 4.247209 2.721171 4.340982 4.284638 3.988551 4.050922 4.712407 3.164867 0.000000 3.238042 3.095412 3.266761 3.096603 3.440584 2.903964 2.320593 2.691287 3.575284 3.167880 3.349419 3.161418 3.262802 4.152354 2.712409 3.612478 3.278273 3.444385 2.672340 3.290729 1.752709 1.427796 0.000000 4.096702 3.980768 4.623899 4.458160 4.801860 3.932747 2.377990 3.277603 4.954796 2.550377 4.243350 3.626489 2.756745 3.223934 1.793690 5.459893 5.351020 5.253992 4.793320 5.412876 3.936037 1.417587 2.306909 0.000000 4.662106 4.892475 4.742871 5.363380 3.388246 2.705524 2.363241 3.763659 3.163115 2.663141 5.459648 5.153747 4.745414 5.400972 3.860434 5.023143 4.975815 4.440504 4.830142 5.344529 3.897451 1.382869 2.310719 2.310205 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:-.4786,-1.2226,-1.7173;.323,-1.7156,-1.2559;-1.3241,-1.467,-1.1635;.9435,-2.5227,.4188;-2.9741,.9968,-.0834;-2.1277,1.2961,-.4642;-.3445,1.2967,-1.1187;-.3534,-.2295,-1.5755;-3.1252,1.5659,.6777;-.181,1.9676,-1.7898;1.3508,-2.3864,-.454;2.1139,-1.779,-.3059;3.2292,-.5004,-.0072;4.0892,-.3804,-.4193;2.7999,.3745,.0068;-2.4314,-1.6786,-.1752;-1.9776,-1.9269,.6493;-2.8048,-.7813,-.0226;-.3903,-2.0068,1.7833;-.3575,-2.2655,2.7096;-.1478,-1.0632,1.7414;.3807,1.6135,.1376;.2599,.4494,.9555;1.7554,1.8257,-.136;-.1779,2.7105,.7677; 0.7144480 0.6870862 0.4593770 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= 1.32D-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 -860.032037644256 -860.032037644 1 8.574111878793e+02 -3.692112956475e+03 1.148699434669e+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. PT46.500S Tue Apr 25 01:00:05 2023 -24.65459 -24.64863 -24.63455 -19.18927 -19.16888 -19.14913 -19.14665 -19.14658 -19.14551 -19.14116 -6.86357 -1.20391 -1.16358 -1.15490 -1.09716 -1.05825 -1.04357 -1.03787 -1.03322 -1.02837 -1.02172 -0.60250 -0.59614 -0.58535 -0.57672 -0.56373 -0.56194 -0.55881 -0.54902 -0.53187 -0.50501 -0.50368 -0.46361 -0.44776 -0.44095 -0.43267 -0.42715 -0.41958 -0.41468 -0.40859 -0.40028 -0.39211 -0.39125 -0.37203 -0.37091 -0.36316 -0.34774 -0.34657 -0.34253 -0.33999 -0.33319 -0.02245 -0.00008 0.00684 0.03213 0.04159 0.06863 0.07390 0.07589 0.09428 0.09804 0.10181 0.11432 0.12939 0.13133 0.13742 0.14214 0.14881 0.15356 0.15674 0.16616 0.17534 0.17968 0.18310 0.19380 0.20107 0.21536 0.21656 0.21857 0.21992 0.22514 0.22930 0.24021 0.24258 0.25199 0.25762 0.25934 0.26501 0.26939 0.27379 0.27752 0.29046 0.29345 0.29482 0.30968 0.31081 0.31808 0.32897 0.33790 0.34561 0.34920 0.36776 0.38613 0.38874 0.40064 0.42161 0.43434 0.45261 0.46577 0.47417 0.47629 0.48960 0.49513 0.50916 0.51915 0.53353 0.53542 0.54615 0.55785 0.56191 0.57608 0.58561 0.59520 0.59978 0.61245 0.61710 0.63109 0.64212 0.66499 0.67619 0.76890 0.91087 0.91453 0.94056 0.94578 0.95291 0.96517 0.96687 0.98308 0.99885 1.00130 1.01209 1.01700 1.02735 1.03082 1.03567 1.04650 1.06266 1.07916 1.09346 1.11197 1.11684 1.14006 1.17956 1.20805 1.23862 1.25051 1.26932 1.27183 1.29042 1.30579 1.31518 1.32997 1.34780 1.35120 1.35279 1.35638 1.37105 1.38444 1.38764 1.39989 1.41242 1.42381 1.43191 1.44323 1.45461 1.46251 1.47052 1.50310 1.51118 1.52295 1.52754 1.53614 1.55120 1.56006 1.57528 1.59069 1.62492 1.63869 1.65062 1.67418 1.68688 1.71091 1.71545 1.74408 1.76853 1.77772 1.79285 1.83501 1.84474 1.94337 1.99149 2.00264 2.02098 2.03489 2.08362 2.09743 2.14539 2.15059 2.16674 2.19737 2.23307 2.26149 2.28512 2.30119 2.34406 2.37156 2.38898 2.40360 2.43288 2.45651 2.46857 2.50843 2.51024 2.62264 2.62876 2.65890 2.67193 2.70400 2.72182 2.73808 2.76809 2.78819 2.84332 2.91897 3.05074 3.06450 3.08623 3.10172 3.11019 3.12166 3.12541 3.14349 3.15077 3.16884 3.17828 3.19560 3.20591 3.28337 3.28706 3.29015 3.30214 3.30399 3.32457 3.33274 3.49691 3.49979 3.65858 3.67036 3.69994 3.71690 3.72961 3.77695 3.79817 3.80653 3.82127 3.83761 3.84546 3.85364 3.86666 3.87769 3.88818 3.89481 3.90248 3.91122 3.91627 3.92145 3.96642 3.97390 4.08851 4.23235 4.25491 4.37333 4.64999 4.71290 4.94806 4.95762 4.97623 4.99152 5.00165 5.07390 5.16786 5.30890 5.32887 5.37427 5.37778 5.39897 5.43836 5.54390 5.62879 5.63135 5.64430 5.67333 5.67507 5.70306 5.75640 6.31006 6.35505 6.38558 6.39576 6.43035 6.47755 6.50024 6.63243 6.72284 14.56625 49.86353 49.86986 49.87538 49.88250 49.91136 49.94718 49.96140 66.83055 66.84408 66.85691 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 -0.612046 0.471365 0.405843 0.321997 -0.621430 0.342242 -0.846074 0.445410 0.276408 0.301397 -0.676877 0.423237 -0.647038 0.289656 0.317942 -0.646909 0.344896 0.389001 -0.649050 0.313504 0.297348 0.974246 -0.464520 -0.376904 -0.373644 -0.00000 0.9217 -1.1830 0.8931 1.7454 -65.4591 -76.0649 -58.9415 -3.9282 -8.0918 -12.4142 1.3627 -9.2431 7.8804 -3.9282 -8.0918 -12.4142 70.6037 0.3905 27.9887 -9.3581 16.4080 5.4476 -4.0075 -5.1158 8.2224 -1.4196 -1120.3426 -1258.9521 -347.3777 -44.5471 -126.1735 -7.8642 -87.7498 -16.3654 -85.4460 -445.0300 -280.1126 -217.7466 20.7114 -8.1475 3.0984 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF62 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0320376 RMSD=2.008e-09 Dipole=0.3855092,-0.5656873,-0.0542522 Quadrupole=-8.998566,-0.7392896,9.7378555,-7.0104327,-5.6259225,1.4919867 PG=C01 [X(B1F3H14O7)] 0 1.3607686596 1.1984138427 1.2532996565 0 1.7088222952 0.2176977199 1.3774975398 0 1.6648988566 1.4937433301 0.3037154888 0 2.2920040868 -1.3960707707 0.4305039245 0 -0.6485739533 2.5122403328 -1.5856698902 0 -1.0212075887 2.1206813245 -0.7739934503 0 -1.1953366347 1.1123743921 0.8263900002 0 0.3515898281 1.1641879866 1.2037723137 0 -1.2536728787 2.2597717047 -2.2900206629 0 -1.8249422246 1.4873905528 1.4510388202 0 2.1762463895 -1.1718682086 1.3699919859 0 1.4668653675 -1.769126266 1.7064135131 0 0.0368815056 -2.632574056 2.1278277586 0 -0.1576488984 -3.0429447899 2.9748906682 0 -0.7746232291 -2.1721699562 1.8458092011 0 1.9347163587 1.7389184187 -1.150451815 0 2.0556132279 0.8503489604 -1.5287599436 0 1.0827039793 2.0756047946 -1.5092577896 0 1.8409267325 -1.0893428471 -1.4693730674 0 2.0173162685 -1.7097978105 -2.1834348347 0 0.8806619918 -1.1129211086 -1.3010458782 0 -1.7026195637 -0.1636869669 0.2616413302 0 -0.6027841041 -0.7344013019 -0.4477585781 0 -2.0648472706 -1.0476997445 1.3089552892 0 -2.7671549253 0.0619698436 -0.5916874152 Gaussian 16 25-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=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:1.3608,1.1984,1.2533;1.7088,.2177,1.3775;1.6649,1.4937,.3037;2.292,-1.3961,.4305;-.6486,2.5122,-1.5857;-1.0212,2.1207,-.774;-1.1953,1.1124,.8264;.3516,1.1642,1.2038;-1.2537,2.2598,-2.29;-1.8249,1.4874,1.451;2.1762,-1.1719,1.37;1.4669,-1.7691,1.7064;.0369,-2.6326,2.1278;-.1576,-3.0429,2.9749;-.7746,-2.1722,1.8458;1.9347,1.7389,-1.1505;2.0556,.8503,-1.5288;1.0827,2.0756,-1.5093;1.8409,-1.0893,-1.4694;2.0173,-1.7098,-2.1834;.8807,-1.1129,-1.301;-1.7026,-.1637,.2616;-.6028,-.7344,-.4478;-2.0648,-1.0477,1.309;-2.7672,.062,-.5917; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF6 #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/ CONF62 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 51 825.9975580688 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) -0.0272617870 0.000000 1.048032 0.000000 1.039916 1.668301 0.000000 2.876724 1.959884 2.959791 0.000000 3.717976 4.427483 3.155831 5.290260 0.000000 3.261028 3.962742 2.961364 4.979531 0.975189 0.000000 2.592938 3.088415 2.932504 4.313997 2.841937 1.899534 0.000000 1.010973 1.663762 1.625881 3.304251 3.255543 2.590562 1.593136 0.000000 4.529559 5.137814 3.978986 5.773930 0.962286 1.540041 3.321436 3.997970 0.000000 3.204897 3.755665 3.673606 5.128849 3.414053 2.449044 0.962926 2.214248 3.862441 0.000000 2.509354 1.466095 2.916146 0.972782 5.503472 5.065695 4.108630 2.968865 6.077515 4.804970 0.000000 3.003808 2.028349 3.557119 1.564599 5.800258 5.241520 4.020548 3.178179 6.293237 4.637469 0.986467 0.000000 4.146558 3.388574 4.796282 3.081465 6.381930 5.668647 4.151715 3.920245 6.716991 4.571492 2.699048 1.722784 0.000000 4.822716 4.082544 5.571211 3.897037 7.204152 6.439169 4.791610 4.593055 7.552441 5.062206 3.394657 2.422952 0.961125 0.000000 4.033832 3.478259 4.665645 3.465490 5.808153 5.035151 3.464743 3.579365 6.080846 3.827714 3.151926 2.281698 0.974703 1.553619 0.000000 2.529740 2.958998 1.499171 3.529197 2.731452 3.004155 3.754689 2.894646 3.425745 4.578870 3.857934 4.548290 5.784362 6.653019 5.622696 0.000000 2.888566 2.994469 1.981055 2.990150 3.174547 3.413245 4.022942 3.235572 3.676597 4.933937 3.536478 4.204120 5.438443 6.351310 5.341683 0.973288 0.000000 2.911788 3.489584 1.991077 4.156635 1.787124 2.229145 3.401843 2.953936 2.470256 4.190914 4.475712 5.026935 6.040620 6.917052 5.722738 0.983882 1.564668 0.000000 3.588500 3.135359 3.138019 1.976635 4.379788 4.356561 4.397384 3.800294 4.633204 5.348547 2.860287 3.269197 4.309988 5.249985 4.359363 2.847731 1.952440 3.254748 0.000000 4.549714 4.060868 4.070969 2.646990 5.028906 5.088391 5.229229 4.744219 5.144727 6.180159 3.597425 3.929050 4.833283 5.754657 4.923771 3.601044 2.642805 3.956929 0.962269 0.000000 3.478139 3.103384 3.159903 2.251738 3.944790 3.788282 3.713178 3.426260 4.111996 4.653588 2.969252 3.133537 3.844280 4.804864 3.710077 3.044125 2.299303 3.201698 0.975191 1.557837 0.000000 3.496148 3.609505 3.753535 4.183814 3.418210 2.599077 1.484793 2.621190 3.547631 2.038550 4.158181 3.835419 3.550200 4.247209 2.721171 4.340982 4.284638 3.988551 4.050922 4.712407 3.164867 0.000000 3.238042 3.095412 3.266761 3.096603 3.440584 2.903964 2.320593 2.691287 3.575284 3.167880 3.349419 3.161418 3.262802 4.152354 2.712409 3.612478 3.278273 3.444385 2.672340 3.290729 1.752709 1.427796 0.000000 4.096702 3.980768 4.623899 4.458160 4.801860 3.932747 2.377990 3.277603 4.954796 2.550377 4.243350 3.626489 2.756745 3.223934 1.793690 5.459893 5.351020 5.253992 4.793320 5.412876 3.936037 1.417587 2.306909 0.000000 4.662106 4.892475 4.742871 5.363380 3.388246 2.705524 2.363241 3.763659 3.163115 2.663141 5.459648 5.153747 4.745414 5.400972 3.860434 5.023143 4.975815 4.440504 4.830142 5.344529 3.897451 1.382869 2.310719 2.310205 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:-.4786,-1.2226,-1.7173;.323,-1.7156,-1.2559;-1.3241,-1.467,-1.1635;.9435,-2.5227,.4188;-2.9741,.9968,-.0834;-2.1277,1.2961,-.4642;-.3445,1.2967,-1.1187;-.3534,-.2295,-1.5755;-3.1252,1.5659,.6777;-.181,1.9676,-1.7898;1.3508,-2.3864,-.454;2.1139,-1.779,-.3059;3.2292,-.5004,-.0072;4.0892,-.3804,-.4193;2.7999,.3745,.0068;-2.4314,-1.6786,-.1752;-1.9776,-1.9269,.6493;-2.8048,-.7813,-.0226;-.3903,-2.0068,1.7833;-.3575,-2.2655,2.7096;-.1478,-1.0632,1.7414;.3807,1.6135,.1376;.2599,.4494,.9555;1.7554,1.8257,-.136;-.1779,2.7105,.7677; 0.7144480 0.6870862 0.4593770 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= 1.32D-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 -860.032037644256 -860.032037644 1 8.574111878793e+02 -3.692112956475e+03 1.148699434669e+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 7.6252 162.60 0.0344 0.000 51 52 0.66676 51 54 -0.18832 -859.751816711 2 Singlet-A 7.7893 159.17 0.0175 0.000 49 52 0.63799 49 53 -0.20705 50 52 -0.18228 3 Singlet-A 7.8401 158.14 0.0216 0.000 49 52 0.17446 50 52 0.61746 50 54 0.25126 4 Singlet-A 8.0078 154.83 0.0898 0.000 48 52 0.65571 51 53 0.12818 5 Singlet-A 8.0552 153.92 0.0235 0.000 47 52 0.65780 6 Singlet-A 8.2436 150.40 0.0184 0.000 46 52 0.60202 46 53 0.28874 7 Singlet-A 8.4046 147.52 0.0014 0.000 48 52 -0.15524 51 53 0.64501 51 54 0.15970 8 Singlet-A 8.4864 146.10 0.0129 0.000 47 52 0.15226 47 54 -0.13432 48 52 -0.10366 49 53 0.10950 50 52 -0.23116 50 53 -0.27033 50 54 0.47555 50 55 -0.14551 51 54 0.16282 9 Singlet-A 8.4928 145.99 0.0068 0.000 45 52 -0.10605 47 52 -0.10633 49 52 0.13158 49 53 0.26908 50 54 -0.17480 51 52 0.15769 51 53 -0.13093 51 54 0.48906 51 55 0.19968 10 Singlet-A 8.5219 145.49 0.0091 0.000 49 52 0.17102 49 53 0.55190 49 55 -0.10174 50 53 -0.10614 51 53 0.18661 51 54 -0.26234 11 Singlet-A 8.6288 143.69 0.0238 0.000 45 52 0.42718 45 53 -0.10083 49 53 0.17193 50 53 0.47943 50 54 0.11985 12 Singlet-A 8.6422 143.46 0.0096 0.000 44 52 0.23095 45 52 0.45497 45 53 -0.10360 47 53 -0.16074 50 53 -0.37837 50 54 -0.17281 13 Singlet-A 8.6892 142.69 0.0008 0.000 44 52 0.60467 45 52 -0.22196 46 52 0.17035 46 53 -0.10238 48 53 -0.13850 14 Singlet-A 8.7523 141.66 0.0025 0.000 44 52 0.14054 47 53 0.16589 48 53 0.65210 15 Singlet-A 8.7970 140.94 0.0020 0.000 47 53 0.64180 48 53 -0.12887 50 53 -0.14317 50 54 -0.13378 16 Singlet-A 8.8118 140.70 0.0024 0.000 49 54 0.68896 17 Singlet-A 8.9261 138.90 0.0034 0.000 47 52 -0.10999 47 53 0.10902 47 54 0.51989 48 54 -0.35776 50 54 0.22612 18 Singlet-A 8.9853 137.99 0.0038 0.000 47 54 0.36388 48 54 0.53290 48 55 0.11771 51 54 0.16878 51 55 -0.12586 19 Singlet-A 9.0822 136.51 0.0093 0.000 44 52 0.16431 46 52 -0.28912 46 53 0.58946 20 Singlet-A 9.1994 134.77 0.0119 0.000 43 52 0.64780 45 53 -0.15462 PT3080.400S Tue Apr 25 01:06:32 2023 -24.65459 -24.64863 -24.63455 -19.18927 -19.16888 -19.14913 -19.14665 -19.14658 -19.14551 -19.14116 -6.86357 -1.20391 -1.16358 -1.15490 -1.09716 -1.05825 -1.04357 -1.03787 -1.03322 -1.02837 -1.02172 -0.60250 -0.59614 -0.58535 -0.57672 -0.56373 -0.56194 -0.55881 -0.54902 -0.53187 -0.50501 -0.50368 -0.46361 -0.44776 -0.44095 -0.43267 -0.42715 -0.41958 -0.41468 -0.40859 -0.40028 -0.39211 -0.39125 -0.37203 -0.37091 -0.36316 -0.34774 -0.34657 -0.34253 -0.33999 -0.33319 -0.02245 -0.00008 0.00684 0.03213 0.04159 0.06863 0.07390 0.07589 0.09428 0.09804 0.10181 0.11432 0.12939 0.13133 0.13742 0.14214 0.14881 0.15356 0.15674 0.16616 0.17534 0.17968 0.18310 0.19380 0.20107 0.21536 0.21656 0.21857 0.21992 0.22514 0.22930 0.24021 0.24258 0.25199 0.25762 0.25934 0.26501 0.26939 0.27379 0.27752 0.29046 0.29345 0.29482 0.30968 0.31081 0.31808 0.32897 0.33790 0.34561 0.34920 0.36776 0.38613 0.38874 0.40064 0.42161 0.43434 0.45261 0.46577 0.47417 0.47629 0.48960 0.49513 0.50916 0.51915 0.53353 0.53542 0.54615 0.55785 0.56191 0.57608 0.58561 0.59520 0.59978 0.61245 0.61710 0.63109 0.64212 0.66499 0.67619 0.76890 0.91087 0.91453 0.94056 0.94578 0.95291 0.96517 0.96687 0.98308 0.99885 1.00130 1.01209 1.01700 1.02735 1.03082 1.03567 1.04650 1.06266 1.07916 1.09346 1.11197 1.11684 1.14006 1.17956 1.20805 1.23862 1.25051 1.26932 1.27183 1.29042 1.30579 1.31518 1.32997 1.34780 1.35120 1.35279 1.35638 1.37105 1.38444 1.38764 1.39989 1.41242 1.42381 1.43191 1.44323 1.45461 1.46251 1.47052 1.50310 1.51118 1.52295 1.52754 1.53614 1.55120 1.56006 1.57528 1.59069 1.62492 1.63869 1.65062 1.67418 1.68688 1.71091 1.71545 1.74408 1.76853 1.77772 1.79285 1.83501 1.84474 1.94337 1.99149 2.00264 2.02098 2.03489 2.08362 2.09743 2.14539 2.15059 2.16674 2.19737 2.23307 2.26149 2.28512 2.30119 2.34406 2.37156 2.38898 2.40360 2.43288 2.45651 2.46857 2.50843 2.51024 2.62264 2.62876 2.65890 2.67193 2.70400 2.72182 2.73808 2.76809 2.78819 2.84332 2.91897 3.05074 3.06450 3.08623 3.10172 3.11019 3.12166 3.12541 3.14349 3.15077 3.16884 3.17828 3.19560 3.20591 3.28337 3.28706 3.29015 3.30214 3.30399 3.32457 3.33274 3.49691 3.49979 3.65858 3.67036 3.69994 3.71690 3.72961 3.77695 3.79817 3.80653 3.82127 3.83761 3.84546 3.85364 3.86666 3.87769 3.88818 3.89481 3.90248 3.91122 3.91627 3.92145 3.96642 3.97390 4.08851 4.23235 4.25491 4.37333 4.64999 4.71290 4.94806 4.95762 4.97623 4.99152 5.00165 5.07390 5.16786 5.30890 5.32887 5.37427 5.37778 5.39897 5.43836 5.54390 5.62879 5.63135 5.64430 5.67333 5.67507 5.70306 5.75640 6.31006 6.35505 6.38558 6.39576 6.43035 6.47755 6.50024 6.63243 6.72284 14.56625 49.86353 49.86986 49.87538 49.88250 49.91136 49.94718 49.96140 66.83055 66.84408 66.85691 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 -0.612046 0.471365 0.405843 0.321997 -0.621430 0.342242 -0.846074 0.445410 0.276408 0.301397 -0.676877 0.423237 -0.647038 0.289656 0.317942 -0.646909 0.344896 0.389001 -0.649050 0.313504 0.297348 0.974246 -0.464520 -0.376904 -0.373644 -0.00000 0.9217 -1.1830 0.8931 1.7454 -65.4591 -76.0649 -58.9415 -3.9282 -8.0918 -12.4142 1.3627 -9.2431 7.8804 -3.9282 -8.0918 -12.4142 70.6037 0.3905 27.9887 -9.3581 16.4080 5.4476 -4.0075 -5.1158 8.2224 -1.4196 -1120.3426 -1258.9521 -347.3777 -44.5471 -126.1735 -7.8642 -87.7498 -16.3654 -85.4460 -445.0300 -280.1126 -217.7466 20.7114 -8.1475 3.0984 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF62 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0320376 RMSD=2.008e-09 PG=C01[X(B1F3H14O7)] 0 1.3607686596 1.1984138427 1.2532996565 0 1.7088222952 0.2176977199 1.3774975398 0 1.6648988566 1.4937433301 0.3037154888 0 2.2920040868 -1.3960707707 0.4305039245 0 -0.6485739533 2.5122403328 -1.5856698902 0 -1.0212075887 2.1206813245 -0.7739934503 0 -1.1953366347 1.1123743921 0.8263900002 0 0.3515898281 1.1641879866 1.2037723137 0 -1.2536728787 2.2597717047 -2.2900206629 0 -1.8249422246 1.4873905528 1.4510388202 0 2.1762463895 -1.1718682086 1.3699919859 0 1.4668653675 -1.769126266 1.7064135131 0 0.0368815056 -2.632574056 2.1278277586 0 -0.1576488984 -3.0429447899 2.9748906682 0 -0.7746232291 -2.1721699562 1.8458092011 0 1.9347163587 1.7389184187 -1.150451815 0 2.0556132279 0.8503489604 -1.5287599436 0 1.0827039793 2.0756047946 -1.5092577896 0 1.8409267325 -1.0893428471 -1.4693730674 0 2.0173162685 -1.7097978105 -2.1834348347 0 0.8806619918 -1.1129211086 -1.3010458782 0 -1.7026195637 -0.1636869669 0.2616413302 0 -0.6027841041 -0.7344013019 -0.4477585781 0 -2.0648472706 -1.0476997445 1.3089552892 0 -2.7671549253 0.0619698436 -0.5916874152 Gaussian 16 25-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=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:1.3608,1.1984,1.2533;1.7088,.2177,1.3775;1.6649,1.4937,.3037;2.292,-1.3961,.4305;-.6486,2.5122,-1.5857;-1.0212,2.1207,-.774;-1.1953,1.1124,.8264;.3516,1.1642,1.2038;-1.2537,2.2598,-2.29;-1.8249,1.4874,1.451;2.1762,-1.1719,1.37;1.4669,-1.7691,1.7064;.0369,-2.6326,2.1278;-.1576,-3.0429,2.9749;-.7746,-2.1722,1.8458;1.9347,1.7389,-1.1505;2.0556,.8503,-1.5288;1.0827,2.0756,-1.5093;1.8409,-1.0893,-1.4694;2.0173,-1.7098,-2.1834;.8807,-1.1129,-1.301;-1.7026,-.1637,.2616;-.6028,-.7344,-.4478;-2.0648,-1.0477,1.309;-2.7672,.062,-.5917; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF6 #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/ CONF62 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 51 825.9975580688 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) -0.0272617870 0.000000 1.048032 0.000000 1.039916 1.668301 0.000000 2.876724 1.959884 2.959791 0.000000 3.717976 4.427483 3.155831 5.290260 0.000000 3.261028 3.962742 2.961364 4.979531 0.975189 0.000000 2.592938 3.088415 2.932504 4.313997 2.841937 1.899534 0.000000 1.010973 1.663762 1.625881 3.304251 3.255543 2.590562 1.593136 0.000000 4.529559 5.137814 3.978986 5.773930 0.962286 1.540041 3.321436 3.997970 0.000000 3.204897 3.755665 3.673606 5.128849 3.414053 2.449044 0.962926 2.214248 3.862441 0.000000 2.509354 1.466095 2.916146 0.972782 5.503472 5.065695 4.108630 2.968865 6.077515 4.804970 0.000000 3.003808 2.028349 3.557119 1.564599 5.800258 5.241520 4.020548 3.178179 6.293237 4.637469 0.986467 0.000000 4.146558 3.388574 4.796282 3.081465 6.381930 5.668647 4.151715 3.920245 6.716991 4.571492 2.699048 1.722784 0.000000 4.822716 4.082544 5.571211 3.897037 7.204152 6.439169 4.791610 4.593055 7.552441 5.062206 3.394657 2.422952 0.961125 0.000000 4.033832 3.478259 4.665645 3.465490 5.808153 5.035151 3.464743 3.579365 6.080846 3.827714 3.151926 2.281698 0.974703 1.553619 0.000000 2.529740 2.958998 1.499171 3.529197 2.731452 3.004155 3.754689 2.894646 3.425745 4.578870 3.857934 4.548290 5.784362 6.653019 5.622696 0.000000 2.888566 2.994469 1.981055 2.990150 3.174547 3.413245 4.022942 3.235572 3.676597 4.933937 3.536478 4.204120 5.438443 6.351310 5.341683 0.973288 0.000000 2.911788 3.489584 1.991077 4.156635 1.787124 2.229145 3.401843 2.953936 2.470256 4.190914 4.475712 5.026935 6.040620 6.917052 5.722738 0.983882 1.564668 0.000000 3.588500 3.135359 3.138019 1.976635 4.379788 4.356561 4.397384 3.800294 4.633204 5.348547 2.860287 3.269197 4.309988 5.249985 4.359363 2.847731 1.952440 3.254748 0.000000 4.549714 4.060868 4.070969 2.646990 5.028906 5.088391 5.229229 4.744219 5.144727 6.180159 3.597425 3.929050 4.833283 5.754657 4.923771 3.601044 2.642805 3.956929 0.962269 0.000000 3.478139 3.103384 3.159903 2.251738 3.944790 3.788282 3.713178 3.426260 4.111996 4.653588 2.969252 3.133537 3.844280 4.804864 3.710077 3.044125 2.299303 3.201698 0.975191 1.557837 0.000000 3.496148 3.609505 3.753535 4.183814 3.418210 2.599077 1.484793 2.621190 3.547631 2.038550 4.158181 3.835419 3.550200 4.247209 2.721171 4.340982 4.284638 3.988551 4.050922 4.712407 3.164867 0.000000 3.238042 3.095412 3.266761 3.096603 3.440584 2.903964 2.320593 2.691287 3.575284 3.167880 3.349419 3.161418 3.262802 4.152354 2.712409 3.612478 3.278273 3.444385 2.672340 3.290729 1.752709 1.427796 0.000000 4.096702 3.980768 4.623899 4.458160 4.801860 3.932747 2.377990 3.277603 4.954796 2.550377 4.243350 3.626489 2.756745 3.223934 1.793690 5.459893 5.351020 5.253992 4.793320 5.412876 3.936037 1.417587 2.306909 0.000000 4.662106 4.892475 4.742871 5.363380 3.388246 2.705524 2.363241 3.763659 3.163115 2.663141 5.459648 5.153747 4.745414 5.400972 3.860434 5.023143 4.975815 4.440504 4.830142 5.344529 3.897451 1.382869 2.310719 2.310205 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:-.4786,-1.2226,-1.7173;.323,-1.7156,-1.2559;-1.3241,-1.467,-1.1635;.9435,-2.5227,.4188;-2.9741,.9968,-.0834;-2.1277,1.2961,-.4642;-.3445,1.2967,-1.1187;-.3534,-.2295,-1.5755;-3.1252,1.5659,.6777;-.181,1.9676,-1.7898;1.3508,-2.3864,-.454;2.1139,-1.779,-.3059;3.2292,-.5004,-.0072;4.0892,-.3804,-.4193;2.7999,.3745,.0068;-2.4314,-1.6786,-.1752;-1.9776,-1.9269,.6493;-2.8048,-.7813,-.0226;-.3903,-2.0068,1.7833;-.3575,-2.2655,2.7096;-.1478,-1.0632,1.7414;.3807,1.6135,.1376;.2599,.4494,.9555;1.7554,1.8257,-.136;-.1779,2.7105,.7677; 0.7144480 0.6870862 0.4593770 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= 2.81D-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= 621 621 621 621 621 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.037619985636 -860.076001680050 -0.038381694414 -860.076191379212 -0.000189699162 -860.076481275123 -0.000289895911 -860.076498591245 -0.000017316122 -860.076499903840 -0.000001312595 -860.076500002608 -0.000000098768 -860.076500017324 -0.000000014716 -860.076500017389 -0.000000000064 -860.076500017520 -0.000000000131 -860.076500018 10 8.572726349283e+02 -3.692338938922e+03 1.149019507695e+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. PT1427.300S Tue Apr 25 01:09:31 2023 -24.65070 -24.64525 -24.63133 -19.18783 -19.16645 -19.14603 -19.14512 -19.14511 -19.14478 -19.13975 -6.85133 -1.19826 -1.15867 -1.15006 -1.09464 -1.05487 -1.04126 -1.03537 -1.02958 -1.02578 -1.01862 -0.59798 -0.59326 -0.58307 -0.57267 -0.56042 -0.55973 -0.55654 -0.54644 -0.52736 -0.50024 -0.49895 -0.46171 -0.44611 -0.44000 -0.43118 -0.42450 -0.41800 -0.41168 -0.40787 -0.39872 -0.39003 -0.38906 -0.36970 -0.36841 -0.36143 -0.34748 -0.34635 -0.34023 -0.33911 -0.33272 -0.02154 0.00026 0.00730 0.03140 0.04085 0.06774 0.07287 0.07454 0.09409 0.09771 0.10039 0.11330 0.12771 0.13053 0.13506 0.13992 0.14757 0.15138 0.15548 0.16504 0.17261 0.17637 0.18068 0.19010 0.19775 0.21039 0.21130 0.21384 0.21595 0.22224 0.22349 0.23268 0.23666 0.24584 0.25031 0.25427 0.26040 0.26344 0.26797 0.27154 0.28202 0.28686 0.28953 0.29805 0.29974 0.30594 0.31689 0.32653 0.33738 0.34139 0.35739 0.37448 0.37734 0.38435 0.39533 0.41135 0.42422 0.42873 0.43314 0.44914 0.46233 0.46754 0.47405 0.48290 0.48655 0.49072 0.50454 0.50728 0.51295 0.52124 0.52931 0.54184 0.54584 0.55046 0.56237 0.56799 0.58198 0.58674 0.59161 0.60325 0.61364 0.63983 0.64845 0.65997 0.68119 0.68406 0.69145 0.69996 0.72525 0.72982 0.73575 0.74269 0.74827 0.77066 0.77691 0.80223 0.80595 0.81205 0.83025 0.84027 0.84681 0.86082 0.87443 0.88234 0.88652 0.89948 0.90973 0.91552 0.91759 0.92893 0.93411 0.95031 0.95512 0.96297 0.96746 0.97310 0.97933 0.98560 1.00960 1.01233 1.01561 1.03195 1.03446 1.04255 1.04720 1.06333 1.07501 1.08002 1.09366 1.10572 1.11389 1.11865 1.12666 1.13642 1.14827 1.15388 1.16670 1.17370 1.17903 1.18545 1.20984 1.21389 1.22332 1.23806 1.24790 1.25069 1.25357 1.26244 1.27887 1.28118 1.29338 1.30220 1.31476 1.32697 1.33494 1.34491 1.35588 1.36633 1.36973 1.38368 1.38619 1.39876 1.40652 1.41132 1.42831 1.43409 1.44243 1.44853 1.45721 1.46602 1.47201 1.47865 1.50399 1.51361 1.52832 1.53525 1.55183 1.57036 1.57500 1.58078 1.59730 1.60104 1.61900 1.63431 1.64393 1.65912 1.66517 1.69878 1.70774 1.71898 1.72987 1.75038 1.76693 1.77407 1.78087 1.78615 1.82366 1.83477 1.85480 1.87351 1.88837 1.89589 1.91712 1.94534 1.97991 1.99811 2.02231 2.03653 2.04735 2.09555 2.12242 2.14730 2.18053 2.18554 2.21855 2.26625 2.28388 2.29598 2.31485 2.36784 2.40180 2.53197 2.55112 2.59112 2.61354 2.65957 2.68211 2.68915 2.71440 2.72278 2.73510 2.75568 2.79022 2.80199 2.82651 2.84750 2.86943 2.87721 2.89562 2.96596 2.97189 2.99370 3.02045 3.05474 3.12905 3.16558 3.16809 3.19370 3.22113 3.22683 3.23364 3.25894 3.27845 3.28922 3.31319 3.33822 3.34394 3.35787 3.36731 3.37789 3.40238 3.40887 3.42129 3.42998 3.43913 3.44932 3.47378 3.47733 3.48564 3.49069 3.50097 3.50751 3.52531 3.53495 3.54049 3.54929 3.56939 3.59791 3.65255 3.76637 3.78509 3.79196 3.80412 3.83024 3.87225 3.89274 3.95503 3.97935 4.00378 4.02735 4.07324 4.07640 4.08511 4.09699 4.10060 4.15607 4.18546 4.19466 4.20050 4.25325 4.26394 4.27185 4.30192 4.30661 4.32234 4.34420 4.36977 4.38898 4.42207 4.60511 4.61438 4.63127 4.63936 4.65150 4.66361 4.67526 4.69059 4.69345 4.69686 4.70246 4.72777 4.74891 4.77048 4.77703 4.78682 4.80470 4.82882 4.84202 4.86812 4.88155 4.90549 4.93648 4.94749 4.95564 4.97728 4.98594 5.01067 5.02329 5.03960 5.05276 5.07299 5.08263 5.09145 5.11095 5.11943 5.12444 5.13747 5.15264 5.16941 5.17313 5.19012 5.20377 5.21586 5.23349 5.23872 5.25901 5.27880 5.28395 5.30460 5.30824 5.32935 5.34052 5.34888 5.36316 5.37303 5.39501 5.40414 5.42908 5.43143 5.45087 5.45788 5.47875 5.49061 5.49676 5.51339 5.52085 5.54153 5.56014 5.58450 5.59420 5.59707 5.61634 5.62300 5.63521 5.63986 5.69507 5.70472 5.71855 5.74312 5.75263 5.76933 5.77734 5.78624 5.80310 5.83245 5.90720 5.92419 5.93742 6.11216 6.41119 6.45866 6.50691 6.52217 6.53684 6.60667 6.64615 6.65030 6.65820 6.66479 6.68395 6.69322 6.71740 6.74035 6.75008 6.76054 6.83048 6.86591 6.89202 6.92370 6.93303 6.95294 6.96121 6.97130 6.97210 6.99624 7.01036 7.02449 7.03478 7.05015 7.08274 7.09893 7.11550 7.16255 7.18556 7.27000 7.35274 7.37820 7.39648 7.45543 7.49020 7.67028 8.02707 8.13611 14.32153 14.35009 14.35839 14.37459 14.38864 14.39071 14.39947 14.40380 14.41080 14.41782 14.42130 14.43564 14.44014 14.44963 14.45329 14.46258 14.46762 14.47822 14.48259 14.50548 14.58245 14.65182 14.65548 14.65862 14.67321 14.67860 14.68517 14.81018 14.87685 14.97765 15.03117 15.03499 15.04977 15.06957 15.08024 16.03496 19.33757 19.35869 19.36874 19.37139 19.38587 19.39484 19.41284 19.44041 19.45967 19.49279 19.50026 19.54559 19.60397 19.62180 19.77425 49.98190 49.99865 50.00467 50.01223 50.04219 50.06798 50.14534 67.00724 67.08148 67.12270 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 -0.788018 0.567413 0.518333 0.295161 -0.624410 0.371718 -0.969923 0.545572 0.240501 0.269946 -0.698968 0.440638 -0.627706 0.238354 0.347103 -0.696758 0.318996 0.402764 -0.660534 0.276062 0.400170 1.038590 -0.391973 -0.371118 -0.441916 -0.00000 0.7759 -1.4352 0.7248 1.7852 -64.7103 -74.9041 -58.6786 -3.7347 -7.5922 -11.8497 1.3873 -8.8064 7.4191 -3.7347 -7.5922 -11.8497 66.5317 -1.9769 26.5525 -9.0344 14.7861 4.8304 -4.0132 -5.4902 7.5083 -1.4690 -1110.5971 -1246.2125 -346.6086 -44.0877 -119.9043 -5.5691 -84.3386 -15.5597 -82.1572 -440.0521 -279.3084 -215.9288 21.4705 -8.3494 3.0757 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF62 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0765 RMSD=2.468e-09 Dipole=0.4962687,-0.4957835,-0.0350592 Quadrupole=-8.5721764,-0.6035143,9.1756907,-6.6687013,-5.3813357,1.3837251 PG=C01 [X(B1F3H14O7)] 0 1.3607686596 1.1984138427 1.2532996565 0 1.7088222952 0.2176977199 1.3774975398 0 1.6648988566 1.4937433301 0.3037154888 0 2.2920040868 -1.3960707707 0.4305039245 0 -0.6485739533 2.5122403328 -1.5856698902 0 -1.0212075887 2.1206813245 -0.7739934503 0 -1.1953366347 1.1123743921 0.8263900002 0 0.3515898281 1.1641879866 1.2037723137 0 -1.2536728787 2.2597717047 -2.2900206629 0 -1.8249422246 1.4873905528 1.4510388202 0 2.1762463895 -1.1718682086 1.3699919859 0 1.4668653675 -1.769126266 1.7064135131 0 0.0368815056 -2.632574056 2.1278277586 0 -0.1576488984 -3.0429447899 2.9748906682 0 -0.7746232291 -2.1721699562 1.8458092011 0 1.9347163587 1.7389184187 -1.150451815 0 2.0556132279 0.8503489604 -1.5287599436 0 1.0827039793 2.0756047946 -1.5092577896 0 1.8409267325 -1.0893428471 -1.4693730674 0 2.0173162685 -1.7097978105 -2.1834348347 0 0.8806619918 -1.1129211086 -1.3010458782 0 -1.7026195637 -0.1636869669 0.2616413302 0 -0.6027841041 -0.7344013019 -0.4477585781 0 -2.0648472706 -1.0476997445 1.3089552892 0 -2.7671549253 0.0619698436 -0.5916874152