Gaussian 16 GINC-CIBELES2-196 LAMSABHI Optimization 8h2O-BF3/ CONF16 gas EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4363,-1.271,.1453;.0149,-.7281,-1.1122;-.2446,-2.4599,.3431;1.8036,-1.4482,.1173;.0799,-.3417,1.2471;.5884,.5588,1.3003;-.9594,-.1996,1.4241;3.4611,.1944,.0511;-2.1879,.5478,-1.4063;-2.3402,-.0054,1.5368;-2.7576,-.8888,1.4471;1.268,1.8681,1.2721;.7803,2.4214,.6417;-2.5803,.5098,.7345;2.1494,1.7176,.863;3.4611,1.1304,-.1709;3.0436,1.1679,-1.0415;-2.5171,1.2694,-.8649;-1.8001,1.9232,-.8716;-.1325,2.9042,-1.0144;-.1419,3.8185,-1.3037;.439,2.4131,-1.6363;1.4736,1.1324,-2.362;1.0145,.3531,-1.9947;1.5989,.962,-3.2977;-3.0301,-2.6225,1.1373;-3.0602,-3.1334,1.9485;-2.1691,-2.8164,.7469; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084033/Gau-30873.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084033/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF16/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 8h2O-BF3/ CONF16 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 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 R27 R28 R29 1 1 1 1 2 5 5 6 7 8 9 10 10 11 12 12 13 14 15 16 18 19 20 20 22 23 23 26 26 2 3 4 5 24 6 7 12 10 16 18 11 14 26 13 15 20 18 16 17 19 20 21 22 23 24 25 27 28 1.433 1.3843 1.379 1.4848 1.7167 1.0355 1.0638 1.4755 1.3989 0.9619 0.9603 0.9811 0.9832 1.7821 0.9703 0.9833 1.9517 1.7718 1.7704 0.9663 0.9704 1.94 0.959 0.977 1.7992 0.9762 0.9593 0.9592 0.965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 1 6 7 7 11 10 6 6 13 12 10 12 8 8 15 9 9 14 13 13 13 19 19 21 20 22 22 24 11 11 27 1 1 1 1 1 1 2 5 5 5 10 10 10 11 12 12 12 13 14 15 16 16 16 18 18 18 20 20 20 20 20 20 22 23 23 23 26 26 26 3 4 5 4 5 5 24 6 7 7 11 14 14 26 13 15 15 20 18 16 15 17 17 14 19 19 19 21 22 21 22 22 23 24 25 25 27 28 28 107.8295 108.8105 110.0847 112.3512 108.2641 109.4788 121.2296 117.6796 116.2031 110.7911 106.7138 104.3583 107.055 163.1078 106.6697 106.5565 105.516 158.0543 162.2749 163.3096 100.8331 104.2282 101.1377 101.4836 104.4182 108.7558 102.3846 119.7619 98.1707 119.7265 107.186 107.0393 161.97 98.3999 126.5064 106.6561 112.0828 97.4354 105.2573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 A42 A43 A44 A45 A46 A47 5 5 18 2 5 5 18 2 6 7 19 24 6 7 19 24 12 10 20 23 12 10 20 23 8 9 1 8 8 9 1 8 -1 -1 -1 -1 -2 -2 -2 -2 180.111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.0983 169.4708 180.3406 175.2311 179.2367 173.2863 194.1063 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 D43 D44 D45 D46 D47 D48 D49 3 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 14 7 11 10 10 6 15 6 13 12 12 12 10 10 12 12 17 9 9 9 14 14 14 13 19 21 20 20 11 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 10 10 10 10 11 11 12 12 12 12 13 13 13 14 14 15 15 15 18 18 18 18 18 18 20 20 20 22 22 26 2 2 2 5 5 5 5 5 5 23 23 10 10 10 10 12 12 12 12 11 11 14 14 26 26 13 13 15 15 20 20 20 18 18 16 16 16 20 20 20 20 20 20 22 22 22 23 23 27 24 24 24 6 7 6 7 6 7 22 25 11 14 11 14 13 15 13 15 26 26 18 18 27 28 20 20 16 16 19 21 22 9 19 8 17 8 13 21 22 13 21 22 23 23 23 24 25 28 -155.7268 -33.6154 86.3603 -68.887 65.934 173.4689 -51.7101 50.6833 -174.4958 -95.9161 133.7561 42.4314 -69.8353 178.245 65.9784 82.0731 -29.5388 -52.8819 -164.4938 -10.9272 100.3544 15.1366 -97.7587 101.9778 -7.859 -46.6449 66.4244 38.697 -74.4515 73.6012 -151.1333 -36.1018 46.0676 -63.6459 -63.2281 43.7929 -107.021 -96.4568 125.8933 4.9626 7.9872 -129.6626 109.4067 39.0411 -66.6949 163.6879 34.5435 152.5616 -104.7984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 372 A 360 A 560 372 951.9290272568 28 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= 360 RedAO= T EigKep= 1.73D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 22 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00251 0.00411 0.00552 0.00645 0.00747 0.00883 0.01068 0.01143 0.01403 0.01752 0.01950 0.02376 0.02692 0.02954 0.03197 0.03433 0.03674 0.03999 0.04244 0.04477 0.04636 0.04893 0.05099 0.05477 0.05819 0.06086 0.06282 0.06461 0.06479 0.06840 0.07384 0.07795 0.08019 0.08132 0.09061 0.10075 0.10514 0.10621 0.11281 0.11508 0.12035 0.12270 0.13000 0.13615 0.14533 0.15523 0.15869 0.16063 0.16668 0.17066 0.18564 0.19692 0.20854 0.22441 0.27011 0.32157 0.37261 0.38365 0.39581 0.47376 0.48639 0.48880 0.50003 0.50505 0.51163 0.51936 0.52390 0.53127 0.54449 0.54851 0.55384 0.55536 0.55662 0.55688 0.58071 0.61996 2.08710 -6.00013291e-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 R27 R28 R29 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 A43 A44 A45 A46 A47 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 D43 D44 D45 D46 D47 D48 D49 2.74075 2.62878 2.62281 2.81044 3.30606 1.94861 1.98458 2.84882 2.74438 1.82836 1.82704 1.85123 1.85489 3.41653 1.83985 1.86068 3.61771 3.44392 3.38805 1.83322 1.83636 3.71481 1.81871 1.85057 3.47101 1.84827 1.81907 1.81680 1.83362 1.89222 1.88920 1.90111 1.97495 1.89859 1.90662 2.16390 2.00474 2.01135 1.91690 1.86891 1.80648 1.86868 2.74149 1.92470 1.85393 1.83314 2.77848 2.70988 2.80566 1.75234 1.81263 1.79153 1.70570 1.81103 2.03100 1.68296 2.14355 1.75975 2.12307 1.83354 1.87102 2.75657 1.77402 2.19513 1.86193 2.22654 1.77416 1.86123 3.11136 3.05044 2.83300 3.09011 3.07817 3.14113 2.99374 3.43931 -2.57820 -0.42964 1.64162 -1.12516 1.12955 3.09867 -0.92980 0.93515 -3.09332 -1.73272 2.25127 0.76949 -1.18698 3.02981 1.07334 1.38208 -0.58085 -0.89431 -2.85723 -0.29976 1.62847 0.24391 -1.72721 2.21606 0.08955 -0.96954 1.02106 0.66553 -1.37410 1.35718 -2.57866 -0.50539 0.59040 -1.32229 -0.95384 0.91195 -1.86579 -1.42486 2.45337 0.35096 0.30514 -2.09982 2.08096 0.73387 -1.00719 2.99502 0.49649 2.60210 -2.08965 -0.00007 0.00003 0.00004 -0.00003 0.00006 -0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00002 -0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00003 -0.00000 -0.00003 0.00002 0.00002 -0.00005 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00003 0.00007 0.00010 0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00000 0.00002 0.00001 -0.00003 0.00001 -0.00002 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00024 0.00028 -0.00007 0.00039 -0.00026 0.00007 0.00000 -0.00012 0.00004 0.00006 0.00005 -0.00013 0.00010 0.00129 0.00006 0.00013 -0.00129 -0.00157 -0.00113 0.00006 0.00001 0.00023 0.00003 0.00002 0.00014 0.00008 0.00005 0.00002 0.00004 0.00011 0.00013 -0.00009 -0.00004 -0.00011 -0.00001 0.00024 -0.00004 -0.00009 0.00026 -0.00038 -0.00034 -0.00007 0.00014 -0.00049 -0.00059 0.00018 0.00061 0.00017 0.00071 0.00044 -0.00003 -0.00029 -0.00008 -0.00002 0.00097 -0.00065 -0.00015 0.00009 0.00045 0.00030 -0.00003 0.00003 -0.00091 0.00017 -0.00006 0.00131 0.00042 0.00007 0.00029 0.00020 -0.00025 -0.00058 -0.00010 0.00009 0.00007 -0.00095 -0.00060 -0.00050 -0.00048 0.00019 0.00045 0.00017 0.00043 0.00030 0.00055 -0.00032 -0.00024 -0.00004 0.00027 0.00012 0.00043 -0.00020 0.00008 -0.00021 0.00006 -0.00042 -0.00101 -0.00233 -0.00173 0.00229 0.00082 -0.00189 -0.00270 -0.00101 -0.00028 0.00237 0.00224 0.00220 0.00238 0.00215 0.00131 0.00133 -0.00003 -0.00031 0.00025 -0.00032 -0.00039 0.00018 -0.00039 -0.00129 -0.00070 -0.00142 0.00140 0.00056 -0.00171 -0.00010 -0.00006 0.00008 -0.00021 0.00069 -0.00004 0.00002 0.00018 0.00001 -0.00004 -0.00004 0.00002 0.00002 -0.00035 -0.00005 -0.00003 0.00055 0.00002 0.00011 -0.00004 -0.00002 0.00001 -0.00002 -0.00002 0.00002 -0.00010 -0.00004 -0.00003 -0.00006 -0.00004 -0.00007 0.00014 -0.00012 0.00006 0.00003 0.00009 0.00002 -0.00006 -0.00004 0.00006 -0.00011 -0.00004 -0.00007 -0.00004 0.00011 -0.00005 0.00011 0.00049 0.00026 0.00004 0.00003 -0.00010 -0.00014 0.00003 -0.00009 0.00017 -0.00017 -0.00006 0.00021 -0.00019 -0.00002 0.00008 -0.00024 0.00002 0.00006 -0.00025 0.00004 0.00014 -0.00023 -0.00023 -0.00011 0.00011 -0.00015 0.00010 0.00019 -0.00009 0.00013 -0.00008 -0.00000 0.00009 -0.00001 0.00002 -0.00008 0.00010 0.00000 -0.00009 0.00003 0.00028 0.00037 0.00012 0.00021 -0.00008 -0.00000 0.00008 0.00016 -0.00034 -0.00046 0.00013 0.00013 0.00009 0.00004 -0.00025 -0.00017 0.00006 0.00008 -0.00011 0.00024 0.00005 -0.00032 -0.00025 -0.00004 -0.00003 -0.00001 0.00031 0.00024 0.00024 0.00015 0.00009 0.00009 -0.00034 -0.00046 -0.00058 0.00019 0.00006 -0.00000 -0.00034 0.00022 0.00001 0.00018 0.00043 0.00003 0.00002 0.00006 0.00005 0.00003 0.00001 -0.00011 0.00011 0.00094 0.00001 0.00010 -0.00074 -0.00155 -0.00102 0.00002 -0.00001 0.00024 0.00001 0.00001 0.00016 -0.00002 0.00000 -0.00002 -0.00001 0.00007 0.00006 0.00005 -0.00015 -0.00005 0.00003 0.00033 -0.00002 -0.00015 0.00022 -0.00032 -0.00045 -0.00011 0.00007 -0.00053 -0.00048 0.00013 0.00073 0.00067 0.00097 0.00048 0.00000 -0.00039 -0.00022 0.00001 0.00088 -0.00047 -0.00032 0.00003 0.00066 0.00011 -0.00005 0.00011 -0.00114 0.00019 0.00000 0.00105 0.00045 0.00020 0.00006 -0.00003 -0.00036 -0.00047 -0.00025 0.00019 0.00026 -0.00104 -0.00047 -0.00058 -0.00048 0.00028 0.00043 0.00019 0.00034 0.00040 0.00055 -0.00041 -0.00021 0.00024 0.00064 0.00023 0.00064 -0.00028 0.00008 -0.00014 0.00022 -0.00076 -0.00147 -0.00220 -0.00160 0.00238 0.00086 -0.00215 -0.00287 -0.00095 -0.00019 0.00226 0.00247 0.00225 0.00206 0.00189 0.00126 0.00130 -0.00004 -0.00000 0.00049 -0.00007 -0.00023 0.00026 -0.00030 -0.00163 -0.00116 -0.00200 0.00159 0.00063 -0.00171 2.74041 2.62900 2.62282 2.81062 3.30650 1.94864 1.98461 2.84888 2.74443 1.82839 1.82705 1.85112 1.85501 3.41747 1.83986 1.86077 3.61697 3.44237 3.38704 1.83323 1.83635 3.71505 1.81871 1.85058 3.47117 1.84825 1.81908 1.81678 1.83360 1.89229 1.88926 1.90116 1.97479 1.89854 1.90664 2.16423 2.00472 2.01120 1.91712 1.86859 1.80603 1.86857 2.74156 1.92416 1.85345 1.83327 2.77920 2.71054 2.80663 1.75282 1.81264 1.79115 1.70548 1.81104 2.03188 1.68248 2.14323 1.75978 2.12373 1.83365 1.87097 2.75668 1.77288 2.19532 1.86193 2.22760 1.77461 1.86143 3.11142 3.05041 2.83264 3.08964 3.07792 3.14132 2.99400 3.43827 -2.57868 -0.43022 1.64113 -1.12488 1.12998 3.09886 -0.92946 0.93555 -3.09277 -1.73313 2.25106 0.76973 -1.18633 3.03004 1.07398 1.38180 -0.58077 -0.89445 -2.85702 -0.30053 1.62700 0.24170 -1.72882 2.21844 0.09041 -0.97169 1.01819 0.66458 -1.37429 1.35944 -2.57618 -0.50314 0.59246 -1.32040 -0.95258 0.91325 -1.86583 -1.42487 2.45386 0.35088 0.30491 -2.09955 2.08066 0.73224 -1.00835 2.99301 0.49808 2.60272 -2.09136 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000021 0.001614 0.000523 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.960498e-07 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 R27 R28 R29 1 1 1 1 2 5 5 6 7 8 9 10 10 11 12 12 13 14 15 16 18 19 20 20 22 23 23 26 26 2 3 4 5 24 6 7 12 10 16 18 11 14 26 13 15 20 18 16 17 19 20 21 22 23 24 25 27 28 1.4503 1.3911 1.3879 1.4872 1.7495 1.0312 1.0502 1.5075 1.4523 0.9675 0.9668 0.9796 0.9816 1.8079 0.9736 0.9846 1.9144 1.8224 1.7929 0.9701 0.9718 1.9658 0.9624 0.9793 1.8368 0.9781 0.9626 0.9614 0.9703 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 1 6 7 7 11 10 6 6 13 12 10 12 8 8 15 9 9 14 13 13 13 19 19 21 20 22 22 24 11 11 27 1 1 1 1 1 1 2 5 5 5 10 10 10 11 12 12 12 13 14 15 16 16 16 18 18 18 20 20 20 20 20 20 22 23 23 23 26 26 26 3 4 5 4 5 5 24 6 7 7 11 14 14 26 13 15 15 20 18 16 15 17 17 14 19 19 19 21 22 21 22 22 23 24 25 25 27 28 28 108.4161 108.2432 108.9254 113.1561 108.7813 109.2411 123.9826 114.8634 115.242 109.8301 107.0807 103.5037 107.0675 157.0755 110.2769 106.2224 105.0312 159.1951 155.2645 160.7524 100.4018 103.8563 102.6474 97.7294 103.7646 116.368 96.4264 122.8166 100.8264 121.6427 105.0543 107.2014 157.94 101.644 125.7715 106.6806 127.5715 101.6518 106.6405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 A41 A42 A43 A44 A45 A46 5 5 18 2 5 5 18 6 7 19 24 6 7 19 12 10 20 23 12 10 20 8 9 1 8 8 9 1 -1 -1 -1 -1 -2 -2 -2 178.2675 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.7775 162.3191 177.0502 176.366 179.9737 171.5289 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 D43 D44 D45 D46 D47 D48 3 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 14 7 11 10 10 6 15 6 13 12 12 12 10 10 12 12 17 9 9 9 14 14 14 13 19 21 20 20 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 10 10 10 10 11 11 12 12 12 12 13 13 13 14 14 15 15 15 18 18 18 18 18 18 20 20 20 22 22 2 2 2 5 5 5 5 5 5 23 23 10 10 10 10 12 12 12 12 11 11 14 14 26 26 13 13 15 15 20 20 20 18 18 16 16 16 20 20 20 20 20 20 22 22 22 23 23 24 24 24 6 7 6 7 6 7 22 25 11 14 11 14 13 15 13 15 26 26 18 18 27 28 20 20 16 16 19 21 22 9 19 8 17 8 13 21 22 13 21 22 23 23 23 24 25 -147.7201 -24.6167 94.0576 -64.4669 64.7186 177.5409 -53.2736 53.5802 -177.2343 -99.2774 128.9884 44.0887 -68.0088 173.5954 61.4979 79.1871 -33.2802 -51.2402 -163.7075 -17.1751 93.3045 13.9748 -98.9619 126.9709 5.1311 -55.5508 58.5024 38.1321 -78.73 77.7606 -147.7461 -28.9569 33.8276 -75.7619 -54.6512 52.2508 -106.902 -81.6387 140.5675 20.1085 17.4832 -120.3106 119.2304 42.0474 -57.7079 171.6019 28.447 149.0892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0302590008 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 0 0 0 195.8014096 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-1085.7829 -516.9545 267.3349 -219.8482 120.8965 23.3634 -75.0177 -17.2489 -459.9070 -411.5984 -274.8639 -4.1755 -3.3128 13.2609 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4208,-1.2413,.2308;-.0369,-.6456,-1.0098;-.2327,-2.4574,.4017;1.8016,-1.3676,.1687;.0612,-.3418,1.3593;.5283,.5774,1.3468;-.9688,-.2158,1.521;3.2456,.0964,-.0308;-1.7501,.4639,-1.189;-2.4038,-.0141,1.6155;-2.8249,-.8934,1.52;1.2083,1.9175,1.2262;.7376,2.4781,.5843;-2.6173,.4971,.8053;2.0873,1.7442,.8177;3.3551,1.036,-.2337;2.972,1.1285,-1.1202;-2.2921,1.1889,-.8491;-1.6992,1.9579,-.8864;-.0583,3.025,-1.0687;-.0824,3.9428,-1.3575;.4946,2.5338,-1.7105;1.4361,1.1242,-2.4179;.9601,.3587,-2.0385;1.5534,.9398,-3.3553;-2.9438,-2.6444,1.0856;-3.2274,-3.3701,1.6488;-2.0329,-2.8416,.8158; 0.000000 1.450341 0.000000 1.391090 2.305077 0.000000 1.387932 2.300038 2.319476 0.000000 1.487221 2.390499 2.340753 2.344919 0.000000 2.136516 2.714541 3.268402 2.606221 1.031158 0.000000 2.155652 2.730879 2.611329 3.290894 1.050197 1.703209 0.000000 3.136395 3.504732 4.336672 2.065961 3.502043 3.084261 4.501782 0.000000 3.104274 2.048967 3.656085 4.220493 3.228626 3.410956 2.901100 5.141338 0.000000 3.376671 3.590741 3.486678 4.648742 2.499929 3.003287 1.452263 5.885433 2.919083 0.000000 3.509651 3.772835 3.227424 4.843069 2.942811 3.665761 1.975974 6.343144 3.214954 0.979628 0.000000 3.404223 3.622063 4.679281 3.501759 2.537274 1.507530 3.062290 3.007832 4.086378 4.114628 4.924891 0.000000 3.749561 3.591412 5.033287 4.011793 3.001669 2.058609 3.323647 3.512940 3.659315 4.140472 4.993474 0.973606 0.000000 3.547128 3.355390 3.818176 4.838290 2.861014 3.192933 1.933460 5.935724 2.174862 0.981566 1.577206 4.102435 3.902417 0.000000 3.469059 3.682719 4.817480 3.191571 2.957918 2.017796 3.698045 2.185614 4.515694 4.888559 5.619587 0.984628 1.553910 4.867059 0.000000 3.743255 3.864637 5.047737 2.890143 3.909679 3.270944 4.831348 0.967526 5.225253 6.139043 6.707533 2.741750 3.098373 6.086013 1.792879 0.000000 3.734902 3.494660 5.044237 3.043302 4.096571 3.515839 4.930749 1.525371 4.769157 6.139133 6.683014 3.039509 3.117524 5.945253 2.217459 0.970096 0.000000 3.798899 2.911490 4.370466 4.932509 3.571864 3.626393 3.056425 5.703365 0.966828 2.744855 3.198851 4.134069 3.591090 1.822447 4.718595 5.682647 5.271360 0.000000 3.997170 3.091340 4.827500 4.942448 3.664842 3.443105 3.324804 5.352351 1.525174 3.262710 3.897223 3.594218 2.893394 2.416346 4.157745 5.178948 4.749966 0.971758 0.000000 4.485510 3.671135 5.678860 4.928086 4.152700 3.488492 4.247171 4.535407 3.071834 4.684308 5.450653 2.845620 1.914407 4.055903 3.130908 4.037927 3.575247 2.899872 1.965793 0.000000 5.445228 4.601717 6.639246 5.837737 5.075358 4.360271 5.134736 5.256432 3.861666 5.466728 6.260234 3.527512 2.566759 4.793331 3.777930 4.639868 4.160009 3.567233 2.603011 0.962417 0.000000 4.245654 3.298769 5.468314 4.523382 4.228548 3.629849 4.488256 4.041065 3.097644 5.094633 5.762054 3.084407 2.308294 4.490112 3.090617 3.550592 2.908759 3.211895 2.413159 0.979279 1.562905 0.000000 3.693531 2.699002 4.854164 3.610180 4.278620 3.911008 4.805591 3.166778 3.478290 5.684134 6.142812 3.736379 3.366572 5.216520 3.358153 2.908724 2.010698 4.045299 3.587516 2.768902 3.372592 1.836779 0.000000 2.828549 1.749494 3.912495 2.925782 3.583835 3.419779 4.089072 3.053366 2.842202 4.980664 5.343874 3.626309 3.379453 4.572085 3.368708 3.074441 2.341742 3.560941 3.310045 3.014523 3.794249 2.248451 0.978061 0.000000 4.347468 3.247148 5.370873 4.219566 5.108510 4.826219 5.610271 3.824530 3.979072 6.424886 6.804348 4.697409 4.307269 5.907733 4.283253 3.605514 2.654043 4.596813 4.208464 3.489249 3.960434 2.523389 0.962613 1.556827 0.000000 3.744314 4.103184 2.802303 4.998934 3.795685 4.743850 3.160404 6.860485 4.032370 2.736937 1.807950 6.170130 6.328068 3.170857 6.681528 7.413644 7.355029 4.343035 5.159384 6.716350 7.586004 6.815762 6.757258 5.832565 7.265885 0.000000 4.455563 4.966960 3.369976 5.611707 4.479958 5.457121 3.881678 7.532396 4.993495 3.455779 2.512507 6.914708 7.145414 4.004936 7.422440 8.141710 8.144758 5.281959 6.095158 7.637145 8.509282 7.745629 7.647578 6.710830 8.153078 0.961407 0.000000 2.987282 3.484176 1.886755 4.158649 3.306062 4.304865 2.919660 6.100034 3.876297 2.961790 2.217831 5.772608 6.002434 3.389553 6.164833 6.720708 6.675206 4.368559 5.103398 6.470554 7.386214 6.454908 6.182124 5.229427 6.675245 0.970307 1.549219 0.000000 BF3H16O8 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5825,-1.2334,-.1655;-.1119,-.312,-1.1819;-1.8572,-1.6639,-.5189;.3343,-2.2703,-.061;-.6625,-.517,1.1353;.2423,-.1903,1.5067;-1.366,.2617,1.1752;2.3304,-2.2085,.4678;-.5701,1.6847,-1.2244;-2.2853,1.3845,1.1185;-3.096,1.0702,.6672;1.5956,.3017,1.953;1.8309,1.1186,1.4785;-1.8418,2.0133,.5091;2.2474,-.3691,1.6453;3.0607,-1.5914,.6163;3.1504,-1.1292,-.2319;-.618,2.5213,-.7422;.2907,2.6585,-.4264;2.1733,2.3012,.0125;2.825,3.0082,.0539;2.4772,1.6667,-.6687;2.5072,.1246,-1.6661;1.5663,-.1418,-1.646;2.7953,.0523,-2.5818;-4.1193,-.0184,-.3509;-4.9624,-.4173,-.118;-3.5072,-.7488,-.5333; 0.7391933 0.4497583 0.3676073 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 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= 360 RedAO= T EigKep= 1.56D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 9.46876317e-01 8.64615729e-01 -1.13857494e+00 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 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.000771280 -0.000330620 0.004077485 -0.002568164 0.006100644 -0.005064034 -0.007115986 -0.007672175 0.002205737 0.008983991 0.002715282 -0.000403889 -0.000157914 0.001790091 0.002148631 -0.001579752 -0.003794870 -0.000839188 0.003646831 -0.000718245 -0.001294814 0.000080584 -0.005149591 0.000489508 0.001870881 -0.003164824 -0.002859821 -0.001942555 0.000790408 0.001144732 -0.001772110 -0.000180785 0.000047595 0.000268439 0.001031979 0.001937165 -0.001029727 0.002104545 -0.001766775 -0.001409332 0.000264332 -0.000267607 0.001464934 0.001017478 -0.000460723 0.000426698 0.002994157 0.002330622 -0.001667062 0.000082595 -0.004235467 -0.002513349 0.000860058 0.002952749 0.002718567 0.002536647 -0.001034632 -0.002087424 -0.002235749 0.004199280 -0.000273207 0.003441699 -0.001144387 0.002303670 -0.000653727 -0.002699833 0.001786571 0.002967899 0.003203998 -0.001782216 -0.003657552 0.000432929 0.000584792 -0.000398602 -0.003095447 -0.002117453 0.003628222 -0.000238409 -0.000980519 -0.002874214 0.002563641 0.005632093 -0.001495081 -0.002329046 0.008983991 0.002777228 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.512035495190 -936.512040406853 -0.000004911663 -936.512040235936 0.000000170917 -936.512040596959 -0.000000361023 -936.512040598016 -0.000000001057 -936.512040598512 -0.000000000496 -936.512040598568 -0.000000000056 -936.512040599 7 9.336473568546e+02 -4.135366177459e+03 1.307855466978e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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) PT13895.300S Fri May 5 10:18:49 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 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.932315 -0.409242 -0.393700 -0.373801 -0.941812 0.573852 0.563553 0.277527 0.246236 -0.782442 0.411890 -0.691572 0.331027 0.404989 0.372576 -0.557941 0.315908 -0.550837 0.349739 -0.711542 0.304731 0.376926 -0.655390 0.294505 0.313692 -0.574156 0.269060 0.303912 -0.00000 -24.67086 -24.66046 -24.65816 -19.17806 -19.17063 -19.16894 -19.14533 -19.13837 -19.13559 -19.13551 -19.13293 -6.88262 -1.22046 -1.17800 -1.17595 -1.07194 -1.06946 -1.05627 -1.03856 -1.03342 -1.02746 -1.01943 -1.01521 -0.60933 -0.59540 -0.59224 -0.58007 -0.56660 -0.55395 -0.54998 -0.54797 -0.54478 -0.53570 -0.52185 -0.51104 -0.46188 -0.45545 -0.44697 -0.43868 -0.43448 -0.42530 -0.41850 -0.41418 -0.41261 -0.40390 -0.39538 -0.38941 -0.38674 -0.37821 -0.37085 -0.36154 -0.34418 -0.34176 -0.33553 -0.32558 -0.32481 -0.02893 0.00198 0.01073 0.02685 0.04274 0.04775 0.06706 0.08168 0.08461 0.09295 0.09817 0.11403 0.11670 0.12179 0.12782 0.13195 0.14736 0.14959 0.15372 0.15528 0.16250 0.16802 0.17303 0.17901 0.18724 0.19595 0.20022 0.20335 0.20693 0.21007 0.21432 0.21876 0.22480 0.22978 0.23491 0.24038 0.24622 0.25177 0.25623 0.26057 0.26382 0.27162 0.27235 0.27657 0.28067 0.28706 0.29388 0.30100 0.30823 0.31687 0.32693 0.33660 0.35274 0.36214 0.36395 0.38181 0.39258 0.39539 0.41240 0.42113 0.42805 0.43866 0.44622 0.45883 0.48232 0.49340 0.50658 0.51050 0.51160 0.51985 0.53174 0.53314 0.54455 0.54880 0.56019 0.57367 0.58211 0.59392 0.59992 0.60554 0.60993 0.62343 0.63217 0.65009 0.65881 0.68610 0.69168 0.78089 0.90560 0.91549 0.93691 0.93763 0.95805 0.96667 0.97523 0.98048 0.99039 0.99637 1.00272 1.00403 1.00987 1.01937 1.02634 1.03323 1.04366 1.04937 1.05930 1.07401 1.08322 1.08780 1.10774 1.12441 1.15955 1.18686 1.21891 1.23459 1.23916 1.24762 1.25755 1.26406 1.27541 1.28864 1.29777 1.32354 1.32714 1.33555 1.34333 1.35312 1.35870 1.36477 1.38846 1.39140 1.39861 1.41152 1.42086 1.43476 1.44327 1.45820 1.46817 1.47653 1.48336 1.49094 1.51188 1.51916 1.53204 1.55113 1.55729 1.56727 1.57478 1.58624 1.59846 1.63293 1.63702 1.66161 1.66825 1.69414 1.71506 1.72282 1.74220 1.74900 1.77379 1.78080 1.80353 1.83538 1.87572 1.97801 1.97951 1.99534 1.99926 2.03056 2.08064 2.08679 2.09644 2.11592 2.16431 2.18403 2.20659 2.22595 2.23939 2.25117 2.25989 2.29973 2.30983 2.32569 2.38604 2.39768 2.40563 2.43147 2.47276 2.48295 2.48578 2.56622 2.60166 2.63331 2.65444 2.66877 2.67673 2.70650 2.74338 2.76273 2.78016 2.83100 2.87061 2.91654 3.03419 3.06204 3.08773 3.09298 3.10388 3.11227 3.11639 3.12148 3.14737 3.14897 3.15451 3.18120 3.19890 3.20825 3.23530 3.26896 3.28382 3.29601 3.29853 3.32125 3.32323 3.33132 3.35961 3.45441 3.60709 3.65768 3.66664 3.68738 3.69562 3.70438 3.71533 3.77121 3.78962 3.79582 3.80874 3.82470 3.82917 3.83471 3.86741 3.86947 3.87856 3.88564 3.89890 3.90655 3.91323 3.91937 3.92473 3.93695 3.96861 4.07035 4.23048 4.23765 4.38245 4.63497 4.66711 4.95426 4.97586 4.98755 4.98898 5.01095 5.02137 5.04978 5.09219 5.32930 5.34225 5.37080 5.37713 5.39839 5.41593 5.44837 5.56549 5.59944 5.62459 5.63059 5.63857 5.65196 5.65388 5.68628 5.80883 6.31136 6.32262 6.39028 6.40477 6.43656 6.45173 6.54620 6.62907 6.69318 14.54984 49.85974 49.86448 49.88256 49.89002 49.90314 49.91495 49.94676 49.96293 66.82320 66.83615 66.84225 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 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.956523 -0.453248 -0.364051 -0.383003 -0.897472 0.554658 0.551311 0.283385 0.247495 -0.717910 0.386753 -0.688482 0.342244 0.369935 0.358670 -0.565371 0.314769 -0.552385 0.343312 -0.703803 0.312238 0.361518 -0.649902 0.296528 0.313883 -0.598771 0.283359 0.297817 -0.00000 8.37296888e-01 7.27376004e-01 -1.24394429e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1282 1.8488 -3.1618 4.2361 -59.0874 -78.6374 -76.1558 15.7831 -11.6919 1.0116 12.2062 -7.3439 -4.8623 15.7831 -11.6919 1.0116 -66.4827 12.4899 -44.9894 31.4679 12.7044 -27.1499 23.0833 -9.2597 5.6310 4.4673 -1612.6718 -1031.5035 -514.9093 276.4374 -136.4509 121.2998 30.4482 -80.8599 -5.6534 -463.4227 -424.8512 -280.2949 18.9210 -5.8233 14.6393 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5120406 5.41E-9 4.0E-5 -11.6374885,7.3268778,4.3106106,4.2577579,-7.4480518,-9.9493937 C01 [X(B1F3H16O8)] -0.0983475 0.6089444 -1.5482422 -0.000110777 0.000116641 -0.000049407 0.000022699 -0.000075002 0.000098107 0.000002827 -0.000035865 0.000004549 0.000042584 -0.000027781 -0.000005345 0.000022370 0.000016476 0.000016158 -0.000004595 -0.000031053 -0.000012825 -0.000007219 -0.000023478 -0.000031814 0.000003799 -0.000000662 -0.000003619 -0.000006151 -0.000002224 0.000026679 -0.000068276 0.000000278 0.000043254 -0.000010961 0.000010403 0.000024705 0.000042929 0.000113453 0.000019279 -0.000023761 -0.000070336 0.000020805 0.000095700 -0.000039660 -0.000067125 -0.000026344 -0.000049288 -0.000043207 0.000025300 0.000015851 0.000007444 -0.000008767 0.000005270 0.000022440 -0.000018432 0.000033903 0.000004625 -0.000003198 -0.000028028 -0.000015829 -0.000011445 0.000059900 -0.000007471 0.000038882 -0.000000879 0.000014439 -0.000058960 -0.000040531 -0.000007831 0.000035694 -0.000044977 -0.000029546 0.000011827 0.000093994 -0.000029012 0.000000837 0.000004899 0.000013322 0.000050769 -0.000014869 0.000011235 -0.000012469 0.000014610 -0.000012670 -0.000024864 -0.000001046 -0.000011340 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4208,-1.2413,.2308;-.0369,-.6456,-1.0098;-.2327,-2.4574,.4017;1.8016,-1.3676,.1687;.0613,-.3418,1.3593;.5283,.5774,1.3468;-.9688,-.2158,1.521;3.2456,.0964,-.0308;-1.7501,.4639,-1.189;-2.4038,-.0141,1.6155;-2.8249,-.8934,1.52;1.2083,1.9175,1.2262;.7376,2.4781,.5843;-2.6173,.4971,.8053;2.0873,1.7442,.8177;3.3551,1.036,-.2337;2.972,1.1285,-1.1202;-2.2921,1.1889,-.8491;-1.6992,1.9579,-.8864;-.0583,3.025,-1.0687;-.0824,3.9428,-1.3575;.4946,2.5338,-1.7105;1.4361,1.1242,-2.4179;.9601,.3587,-2.0385;1.5534,.9398,-3.3553;-2.9438,-2.6444,1.0856;-3.2274,-3.3701,1.6488;-2.0329,-2.8416,.8158; Gaussian 16 GINC-CIBELES2-196 LAMSABHI Optimization 8h2O-BF3/ CONF16 gas EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4208,-1.2413,.2308;-.0369,-.6456,-1.0098;-.2327,-2.4574,.4017;1.8016,-1.3676,.1687;.0612,-.3418,1.3593;.5283,.5774,1.3468;-.9688,-.2158,1.521;3.2456,.0964,-.0308;-1.7501,.4639,-1.189;-2.4038,-.0141,1.6155;-2.8249,-.8934,1.52;1.2083,1.9175,1.2262;.7376,2.4781,.5843;-2.6173,.4971,.8053;2.0873,1.7442,.8177;3.3551,1.036,-.2337;2.972,1.1285,-1.1202;-2.2921,1.1889,-.8491;-1.6992,1.9579,-.8864;-.0583,3.025,-1.0687;-.0824,3.9428,-1.3575;.4946,2.5338,-1.7105;1.4361,1.1242,-2.4179;.9601,.3587,-2.0385;1.5534,.9398,-3.3553;-2.9438,-2.6444,1.0856;-3.2274,-3.3701,1.6488;-2.0329,-2.8416,.8158; Optimization 8h2O-BF3/ CONF16 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 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF16/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 R27 R28 R29 1 1 1 1 2 5 5 6 7 8 9 10 10 11 12 12 13 14 15 16 18 19 20 20 22 23 23 26 26 2 3 4 5 24 6 7 12 10 16 18 11 14 26 13 15 20 18 16 17 19 20 21 22 23 24 25 27 28 1.4503 1.3911 1.3879 1.4872 1.7495 1.0312 1.0502 1.5075 1.4523 0.9675 0.9668 0.9796 0.9816 1.8079 0.9736 0.9846 1.9144 1.8224 1.7929 0.9701 0.9718 1.9658 0.9624 0.9793 1.8368 0.9781 0.9626 0.9614 0.9703 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 1 6 7 7 11 10 6 6 13 12 10 12 8 8 15 9 9 14 13 13 13 19 19 21 20 22 22 24 11 11 27 1 1 1 1 1 1 2 5 5 5 10 10 10 11 12 12 12 13 14 15 16 16 16 18 18 18 20 20 20 20 20 20 22 23 23 23 26 26 26 3 4 5 4 5 5 24 6 7 7 11 14 14 26 13 15 15 20 18 16 15 17 17 14 19 19 19 21 22 21 22 22 23 24 25 25 27 28 28 108.4161 108.2432 108.9254 113.1561 108.7813 109.2411 123.9826 114.8634 115.242 109.8301 107.0807 103.5037 107.0675 157.0755 110.2769 106.2224 105.0312 159.1951 155.2645 160.7524 100.4018 103.8563 102.6474 97.7294 103.7646 116.368 96.4264 122.8166 100.8264 121.6427 105.0543 107.2014 157.94 101.644 125.7715 106.6806 127.5715 101.6518 106.6405 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 A42 A43 A44 A45 A46 A47 5 5 18 2 5 5 18 2 6 7 19 24 6 7 19 24 12 10 20 23 12 10 20 23 8 9 1 8 8 9 1 8 -1 -1 -1 -1 -2 -2 -2 -2 178.2675 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.7775 162.3191 177.0502 176.366 179.9737 171.5289 197.058 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 D43 D44 D45 D46 D47 D48 D49 3 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 14 7 11 10 10 6 15 6 13 12 12 12 10 10 12 12 17 9 9 9 14 14 14 13 19 21 20 20 11 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 10 10 10 10 11 11 12 12 12 12 13 13 13 14 14 15 15 15 18 18 18 18 18 18 20 20 20 22 22 26 2 2 2 5 5 5 5 5 5 23 23 10 10 10 10 12 12 12 12 11 11 14 14 26 26 13 13 15 15 20 20 20 18 18 16 16 16 20 20 20 20 20 20 22 22 22 23 23 27 24 24 24 6 7 6 7 6 7 22 25 11 14 11 14 13 15 13 15 26 26 18 18 27 28 20 20 16 16 19 21 22 9 19 8 17 8 13 21 22 13 21 22 23 23 23 24 25 28 -147.7201 -24.6167 94.0576 -64.4669 64.7186 177.5409 -53.2736 53.5802 -177.2343 -99.2774 128.9884 44.0887 -68.0088 173.5954 61.4979 79.1871 -33.2802 -51.2402 -163.7075 -17.1751 93.3045 13.9748 -98.9619 126.9709 5.1311 -55.5508 58.5024 38.1321 -78.73 77.7606 -147.7461 -28.9569 33.8276 -75.7619 -54.6512 52.2508 -106.902 -81.6387 140.5675 20.1085 17.4832 -120.3106 119.2304 42.0474 -57.7079 171.6019 28.447 149.0892 -119.7282 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00047 0.00053 0.00067 0.00082 0.00100 0.00211 0.00274 0.00303 0.00395 0.00436 0.00540 0.00627 0.00672 0.00685 0.00772 0.00890 0.01022 0.01072 0.01103 0.01142 0.01269 0.01296 0.01407 0.01457 0.01486 0.01586 0.01791 0.01829 0.01941 0.02050 0.02186 0.02424 0.02738 0.02807 0.03024 0.03184 0.03702 0.03966 0.04515 0.04697 0.05032 0.05470 0.05803 0.06135 0.06749 0.07710 0.08254 0.08622 0.08774 0.09221 0.09920 0.10944 0.11533 0.13050 0.16353 0.21297 0.23935 0.26415 0.28100 0.29135 0.31058 0.39682 0.42241 0.45280 0.46554 0.47233 0.47300 0.48768 0.49556 0.50089 0.50205 0.51604 0.51953 0.53374 0.53904 0.54087 0.54299 0.66796 Angle between quadratic step and forces= 72.15 degrees. 1 2 3 0.00237184 0.00001534 0.00000000 0.00001502 0.00000318 0.00000318 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 R27 R28 R29 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 A43 A44 A45 A46 A47 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 D43 D44 D45 D46 D47 D48 D49 2.74075 2.62878 2.62281 2.81044 3.30606 1.94861 1.98458 2.84882 2.74438 1.82836 1.82704 1.85123 1.85489 3.41653 1.83985 1.86068 3.61771 3.44392 3.38805 1.83322 1.83636 3.71481 1.81871 1.85057 3.47101 1.84827 1.81907 1.81680 1.83362 1.89222 1.88920 1.90111 1.97495 1.89859 1.90662 2.16390 2.00474 2.01135 1.91690 1.86891 1.80648 1.86868 2.74149 1.92470 1.85393 1.83314 2.77848 2.70988 2.80566 1.75234 1.81263 1.79153 1.70570 1.81103 2.03100 1.68296 2.14355 1.75975 2.12307 1.83354 1.87102 2.75657 1.77402 2.19513 1.86193 2.22654 1.77416 1.86123 3.11136 3.05044 2.83300 3.09011 3.07817 3.14113 2.99374 3.43931 -2.57820 -0.42964 1.64162 -1.12516 1.12955 3.09867 -0.92980 0.93515 -3.09332 -1.73272 2.25127 0.76949 -1.18698 3.02981 1.07334 1.38208 -0.58085 -0.89431 -2.85723 -0.29976 1.62847 0.24391 -1.72721 2.21606 0.08955 -0.96954 1.02106 0.66553 -1.37410 1.35718 -2.57866 -0.50539 0.59040 -1.32229 -0.95384 0.91195 -1.86579 -1.42486 2.45337 0.35096 0.30514 -2.09982 2.08096 0.73387 -1.00719 2.99502 0.49649 2.60210 -2.08965 -0.00007 0.00003 0.00004 -0.00003 0.00006 -0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00002 -0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00003 -0.00000 -0.00003 0.00002 0.00002 -0.00005 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00003 0.00007 0.00010 0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00000 0.00002 0.00001 -0.00003 0.00001 -0.00002 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00050 0.00013 0.00025 0.00001 0.00333 -0.00021 0.00021 0.00123 -0.00018 0.00002 0.00001 -0.00010 0.00024 0.00062 -0.00007 0.00009 0.00074 -0.00400 -0.00162 -0.00004 -0.00006 0.00127 -0.00001 -0.00006 0.00118 -0.00023 -0.00002 -0.00006 -0.00008 0.00013 -0.00002 0.00015 -0.00025 0.00001 0.00000 0.00120 -0.00068 -0.00054 -0.00019 0.00009 -0.00138 -0.00023 -0.00159 -0.00173 -0.00093 -0.00004 0.00313 0.00479 0.00312 0.00011 0.00011 -0.00043 -0.00134 0.00016 0.00063 -0.00093 -0.00501 0.00000 0.00633 -0.00080 -0.00017 0.00081 -0.00192 0.00005 -0.00002 0.00327 0.00155 0.00044 -0.00027 -0.00069 -0.00254 -0.00064 -0.00123 0.00078 0.00044 -0.00026 0.00144 0.00120 0.00128 0.00089 -0.00059 0.00064 -0.00083 0.00095 -0.00052 -0.00222 -0.00120 0.00198 0.00282 0.00005 0.00088 -0.00112 0.00039 0.00089 0.00239 -0.00681 -0.00844 -0.00152 -0.00093 0.01161 0.00700 -0.00956 -0.01146 -0.00139 0.00101 0.00936 0.01349 0.01040 -0.00058 -0.00020 0.00271 0.00275 -0.00004 0.00156 0.00460 0.00111 -0.00055 0.00249 -0.00099 -0.00789 -0.00671 -0.01380 0.00602 0.00419 -0.00534 -0.00050 0.00013 0.00025 0.00001 0.00333 -0.00021 0.00021 0.00123 -0.00019 0.00002 0.00001 -0.00010 0.00024 0.00062 -0.00006 0.00009 0.00074 -0.00401 -0.00162 -0.00004 -0.00006 0.00127 -0.00001 -0.00006 0.00118 -0.00024 -0.00002 -0.00006 -0.00008 0.00013 -0.00002 0.00014 -0.00025 0.00001 0.00001 0.00120 -0.00068 -0.00054 -0.00019 0.00009 -0.00138 -0.00023 -0.00159 -0.00172 -0.00094 -0.00004 0.00312 0.00479 0.00312 0.00011 0.00011 -0.00043 -0.00134 0.00016 0.00063 -0.00092 -0.00501 -0.00001 0.00633 -0.00080 -0.00018 0.00080 -0.00192 0.00005 -0.00002 0.00327 0.00155 0.00043 -0.00027 -0.00068 -0.00254 -0.00064 -0.00122 0.00079 0.00044 -0.00027 0.00144 0.00120 0.00128 0.00089 -0.00059 0.00064 -0.00083 0.00095 -0.00052 -0.00222 -0.00120 0.00198 0.00281 0.00005 0.00088 -0.00112 0.00039 0.00088 0.00239 -0.00681 -0.00844 -0.00152 -0.00093 0.01161 0.00700 -0.00956 -0.01146 -0.00139 0.00100 0.00936 0.01349 0.01040 -0.00058 -0.00020 0.00271 0.00275 -0.00004 0.00156 0.00460 0.00111 -0.00055 0.00250 -0.00100 -0.00789 -0.00672 -0.01380 0.00602 0.00419 -0.00534 2.74025 2.62891 2.62306 2.81045 3.30939 1.94840 1.98479 2.85005 2.74420 1.82838 1.82705 1.85113 1.85513 3.41715 1.83979 1.86077 3.61844 3.43992 3.38643 1.83318 1.83629 3.71608 1.81869 1.85051 3.47219 1.84803 1.81906 1.81673 1.83354 1.89235 1.88918 1.90125 1.97469 1.89860 1.90662 2.16510 2.00407 2.01081 1.91671 1.86900 1.80510 1.86845 2.73989 1.92297 1.85300 1.83310 2.78159 2.71467 2.80878 1.75245 1.81274 1.79110 1.70436 1.81120 2.03163 1.68203 2.13855 1.75975 2.12939 1.83274 1.87084 2.75738 1.77211 2.19517 1.86190 2.22981 1.77571 1.86166 3.11109 3.04976 2.83046 3.08947 3.07695 3.14192 2.99418 3.43905 -2.57676 -0.42844 1.64290 -1.12427 1.12896 3.09932 -0.93063 0.93610 -3.09385 -1.73493 2.25007 0.77147 -1.18417 3.02986 1.07422 1.38095 -0.58046 -0.89343 -2.85485 -0.30657 1.62004 0.24239 -1.72814 2.22767 0.09655 -0.97911 1.00960 0.66414 -1.37309 1.36653 -2.56516 -0.49500 0.58983 -1.32249 -0.95113 0.91469 -1.86583 -1.42330 2.45797 0.35207 0.30459 -2.09732 2.07997 0.72597 -1.01391 2.98122 0.50252 2.60628 -2.09499 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000021 0.012563 0.002381 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.389857e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 957.3822044445 28 28 28 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) -0.0308914167 0.000000 1.450341 0.000000 1.391090 2.305077 0.000000 1.387932 2.300038 2.319476 0.000000 1.487221 2.390499 2.340753 2.344919 0.000000 2.136516 2.714541 3.268402 2.606221 1.031158 0.000000 2.155652 2.730879 2.611329 3.290894 1.050197 1.703209 0.000000 3.136395 3.504732 4.336672 2.065961 3.502043 3.084261 4.501782 0.000000 3.104274 2.048967 3.656085 4.220493 3.228626 3.410956 2.901100 5.141338 0.000000 3.376671 3.590741 3.486678 4.648742 2.499929 3.003287 1.452263 5.885433 2.919083 0.000000 3.509651 3.772835 3.227424 4.843069 2.942811 3.665761 1.975974 6.343144 3.214954 0.979628 0.000000 3.404223 3.622063 4.679281 3.501759 2.537274 1.507530 3.062290 3.007832 4.086378 4.114628 4.924891 0.000000 3.749561 3.591412 5.033287 4.011793 3.001669 2.058609 3.323647 3.512940 3.659315 4.140472 4.993474 0.973606 0.000000 3.547128 3.355390 3.818176 4.838290 2.861014 3.192933 1.933460 5.935724 2.174862 0.981566 1.577206 4.102435 3.902417 0.000000 3.469059 3.682719 4.817480 3.191571 2.957918 2.017796 3.698045 2.185614 4.515694 4.888559 5.619587 0.984628 1.553910 4.867059 0.000000 3.743255 3.864637 5.047737 2.890143 3.909679 3.270944 4.831348 0.967526 5.225253 6.139043 6.707533 2.741750 3.098373 6.086013 1.792879 0.000000 3.734902 3.494660 5.044237 3.043302 4.096571 3.515839 4.930749 1.525371 4.769157 6.139133 6.683014 3.039509 3.117524 5.945253 2.217459 0.970096 0.000000 3.798899 2.911490 4.370466 4.932509 3.571864 3.626393 3.056425 5.703365 0.966828 2.744855 3.198851 4.134069 3.591090 1.822447 4.718595 5.682647 5.271360 0.000000 3.997170 3.091340 4.827500 4.942448 3.664842 3.443105 3.324804 5.352351 1.525174 3.262710 3.897223 3.594218 2.893394 2.416346 4.157745 5.178948 4.749966 0.971758 0.000000 4.485510 3.671135 5.678860 4.928086 4.152700 3.488492 4.247171 4.535407 3.071834 4.684308 5.450653 2.845620 1.914407 4.055903 3.130908 4.037927 3.575247 2.899872 1.965793 0.000000 5.445228 4.601717 6.639246 5.837737 5.075358 4.360271 5.134736 5.256432 3.861666 5.466728 6.260234 3.527512 2.566759 4.793331 3.777930 4.639868 4.160009 3.567233 2.603011 0.962417 0.000000 4.245654 3.298769 5.468314 4.523382 4.228548 3.629849 4.488256 4.041065 3.097644 5.094633 5.762054 3.084407 2.308294 4.490112 3.090617 3.550592 2.908759 3.211895 2.413159 0.979279 1.562905 0.000000 3.693531 2.699002 4.854164 3.610180 4.278620 3.911008 4.805591 3.166778 3.478290 5.684134 6.142812 3.736379 3.366572 5.216520 3.358153 2.908724 2.010698 4.045299 3.587516 2.768902 3.372592 1.836779 0.000000 2.828549 1.749494 3.912495 2.925782 3.583835 3.419779 4.089072 3.053366 2.842202 4.980664 5.343874 3.626309 3.379453 4.572085 3.368708 3.074441 2.341742 3.560941 3.310045 3.014523 3.794249 2.248451 0.978061 0.000000 4.347468 3.247148 5.370873 4.219566 5.108510 4.826219 5.610271 3.824530 3.979072 6.424886 6.804348 4.697409 4.307269 5.907733 4.283253 3.605514 2.654043 4.596813 4.208464 3.489249 3.960434 2.523389 0.962613 1.556827 0.000000 3.744314 4.103184 2.802303 4.998934 3.795685 4.743850 3.160404 6.860485 4.032370 2.736937 1.807950 6.170130 6.328068 3.170857 6.681528 7.413644 7.355029 4.343035 5.159384 6.716350 7.586004 6.815762 6.757258 5.832565 7.265885 0.000000 4.455563 4.966960 3.369976 5.611707 4.479958 5.457121 3.881678 7.532396 4.993495 3.455779 2.512507 6.914708 7.145414 4.004936 7.422440 8.141710 8.144758 5.281959 6.095158 7.637145 8.509282 7.745629 7.647578 6.710830 8.153078 0.961407 0.000000 2.987282 3.484176 1.886755 4.158649 3.306062 4.304865 2.919660 6.100034 3.876297 2.961790 2.217831 5.772608 6.002434 3.389553 6.164833 6.720708 6.675206 4.368559 5.103398 6.470554 7.386214 6.454908 6.182124 5.229427 6.675245 0.970307 1.549219 0.000000 BF3H16O8 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5825,-1.2334,-.1655;-.1119,-.312,-1.1819;-1.8572,-1.6639,-.5189;.3343,-2.2703,-.061;-.6625,-.517,1.1353;.2423,-.1903,1.5067;-1.366,.2617,1.1752;2.3304,-2.2085,.4678;-.5701,1.6847,-1.2244;-2.2853,1.3845,1.1185;-3.096,1.0702,.6672;1.5956,.3017,1.953;1.8309,1.1186,1.4785;-1.8418,2.0133,.5091;2.2474,-.3691,1.6453;3.0607,-1.5914,.6163;3.1504,-1.1292,-.2319;-.618,2.5213,-.7422;.2907,2.6585,-.4264;2.1733,2.3012,.0125;2.825,3.0082,.0539;2.4772,1.6667,-.6687;2.5072,.1246,-1.6661;1.5663,-.1418,-1.646;2.7953,.0523,-2.5818;-4.1193,-.0184,-.3509;-4.9624,-.4173,-.118;-3.5072,-.7488,-.5333; 0.7391933 0.4497583 0.3676073 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= 360 RedAO= T EigKep= 1.56D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 371 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.512040598573 -936.512040599 1 9.336473681510e+02 -4.135366166145e+03 1.307855444368e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.90% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 4.09D+01 1.16D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 2.38D+00 1.92D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 2.60D-02 1.51D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 9.47D-05 9.71D-04. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 1.80D-07 2.68D-05. 58 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 1.68D-10 9.04D-07. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.24D-13 3.10D-08. 2 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 1.18D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 486 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 93.415 0.028 82.756 -0.531 0.688 74.977 104.876 1.297 99.199 -0.853 1.196 92.298 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6703.500S Fri May 5 10:32:48 2023 -24.67086 -24.66046 -24.65816 -19.17806 -19.17063 -19.16894 -19.14533 -19.13837 -19.13559 -19.13551 -19.13293 -6.88262 -1.22046 -1.17800 -1.17595 -1.07194 -1.06946 -1.05627 -1.03856 -1.03342 -1.02746 -1.01943 -1.01521 -0.60933 -0.59540 -0.59224 -0.58007 -0.56660 -0.55395 -0.54998 -0.54797 -0.54478 -0.53570 -0.52185 -0.51104 -0.46188 -0.45545 -0.44697 -0.43868 -0.43448 -0.42530 -0.41850 -0.41418 -0.41261 -0.40390 -0.39538 -0.38941 -0.38674 -0.37821 -0.37085 -0.36154 -0.34418 -0.34176 -0.33553 -0.32558 -0.32481 -0.02893 0.00198 0.01073 0.02685 0.04274 0.04775 0.06706 0.08168 0.08461 0.09295 0.09817 0.11403 0.11670 0.12179 0.12782 0.13195 0.14736 0.14959 0.15372 0.15528 0.16250 0.16802 0.17303 0.17901 0.18724 0.19595 0.20022 0.20335 0.20693 0.21007 0.21432 0.21876 0.22480 0.22978 0.23491 0.24038 0.24622 0.25177 0.25623 0.26057 0.26382 0.27162 0.27235 0.27657 0.28067 0.28706 0.29388 0.30099 0.30823 0.31687 0.32693 0.33660 0.35274 0.36214 0.36395 0.38181 0.39258 0.39539 0.41240 0.42113 0.42805 0.43866 0.44622 0.45883 0.48232 0.49340 0.50658 0.51050 0.51160 0.51985 0.53174 0.53314 0.54455 0.54880 0.56019 0.57367 0.58211 0.59392 0.59992 0.60554 0.60993 0.62343 0.63217 0.65009 0.65881 0.68610 0.69168 0.78089 0.90560 0.91549 0.93691 0.93763 0.95805 0.96667 0.97523 0.98048 0.99039 0.99637 1.00272 1.00403 1.00987 1.01937 1.02634 1.03323 1.04366 1.04937 1.05930 1.07401 1.08322 1.08780 1.10774 1.12441 1.15955 1.18686 1.21891 1.23459 1.23916 1.24762 1.25755 1.26406 1.27541 1.28864 1.29777 1.32354 1.32714 1.33555 1.34333 1.35312 1.35870 1.36477 1.38846 1.39140 1.39861 1.41152 1.42086 1.43476 1.44327 1.45820 1.46817 1.47653 1.48336 1.49094 1.51188 1.51916 1.53204 1.55113 1.55729 1.56727 1.57478 1.58624 1.59846 1.63293 1.63702 1.66161 1.66825 1.69414 1.71506 1.72282 1.74220 1.74900 1.77379 1.78080 1.80353 1.83538 1.87572 1.97801 1.97951 1.99534 1.99926 2.03056 2.08064 2.08679 2.09644 2.11592 2.16431 2.18403 2.20659 2.22595 2.23939 2.25117 2.25989 2.29973 2.30983 2.32569 2.38604 2.39768 2.40563 2.43147 2.47276 2.48295 2.48578 2.56622 2.60166 2.63331 2.65444 2.66877 2.67673 2.70650 2.74338 2.76273 2.78016 2.83100 2.87061 2.91654 3.03419 3.06204 3.08773 3.09298 3.10388 3.11227 3.11639 3.12148 3.14737 3.14897 3.15451 3.18120 3.19890 3.20825 3.23530 3.26896 3.28382 3.29601 3.29853 3.32125 3.32323 3.33132 3.35961 3.45441 3.60709 3.65768 3.66664 3.68738 3.69562 3.70438 3.71533 3.77121 3.78962 3.79582 3.80874 3.82470 3.82917 3.83471 3.86741 3.86947 3.87856 3.88564 3.89890 3.90655 3.91323 3.91937 3.92473 3.93695 3.96861 4.07035 4.23048 4.23765 4.38245 4.63497 4.66711 4.95426 4.97586 4.98755 4.98898 5.01095 5.02137 5.04978 5.09219 5.32930 5.34225 5.37080 5.37713 5.39839 5.41593 5.44837 5.56549 5.59944 5.62459 5.63059 5.63857 5.65196 5.65388 5.68628 5.80883 6.31136 6.32262 6.39028 6.40477 6.43656 6.45173 6.54620 6.62907 6.69318 14.54984 49.85974 49.86448 49.88256 49.89002 49.90314 49.91495 49.94676 49.96293 66.82320 66.83615 66.84224 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 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.956524 -0.453248 -0.364051 -0.383003 -0.897472 0.554658 0.551311 0.283385 0.247496 -0.717911 0.386753 -0.688482 0.342245 0.369935 0.358670 -0.565371 0.314769 -0.552385 0.343312 -0.703803 0.312238 0.361518 -0.649902 0.296528 0.313883 -0.598771 0.283359 0.297817 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 0.956524 -0.453248 -0.364051 -0.383003 0.208497 0.038777 0.012433 0.032783 0.038422 -0.030046 -0.039491 -0.017596 -0.00000 8.37297125e-01 7.27375722e-01 -1.24394477e+00 9.34146252e+01 2.83941128e-02 8.27563372e+01 -5.30929745e-01 6.88254557e-01 7.49767566e+01 -3.8447 -0.6316 -0.0009 -0.0005 0.0008 6.4419 33.0894 50.7148 59.5078 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 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.0887 50.7143 59.5027 64.2925 79.1649 86.3880 97.2587 107.6998 111.5211 127.9621 159.7262 168.4663 176.6795 190.6310 195.6774 202.4363 221.0923 225.8860 240.8902 251.3573 279.6563 283.9182 295.1616 309.5161 337.5291 343.0318 364.2299 374.1527 398.4393 425.3491 483.4503 493.0632 501.7650 510.6253 515.0712 532.8218 549.4940 596.9465 616.4975 667.8893 686.7356 726.2367 734.7960 749.8503 798.2341 803.8814 870.2247 892.8177 923.6496 1039.7222 1098.7344 1148.9388 1272.0990 1372.3047 1626.4073 1632.7665 1646.8954 1679.1813 1685.6649 1692.8301 1727.0379 1793.1373 2281.5107 2632.9015 3443.3076 3498.8464 3525.0228 3547.7233 3589.3378 3657.8115 3697.1753 3718.6329 3722.1429 3804.8927 3807.5336 3874.7913 3877.3622 3896.3558 5.7605 6.4867 8.5863 5.7765 8.1484 6.9698 7.4126 7.5034 6.2963 6.8296 6.1424 4.4894 5.8023 5.2270 4.1559 1.2831 4.8243 5.2849 6.7851 5.3932 2.2397 4.0071 2.3052 1.0999 1.1040 1.0571 3.1612 1.3254 4.3023 1.2332 1.3199 1.3096 3.3636 4.0573 3.5447 1.1434 1.2096 1.0867 1.0730 1.0767 1.0651 1.6362 1.8755 1.1406 1.1023 1.0597 1.0817 1.2433 3.9924 9.3591 4.4600 1.0674 1.0930 1.2186 1.0808 1.0781 1.0732 1.0681 1.0764 1.0763 1.0694 1.0564 1.1279 1.0676 1.0639 1.0532 1.0604 1.0783 1.0594 1.0658 1.0554 1.0514 1.0541 1.0746 1.0743 1.0691 1.0692 1.0741 0.0037 0.0098 0.0179 0.0141 0.0301 0.0306 0.0413 0.0513 0.0461 0.0659 0.0923 0.0751 0.1067 0.1119 0.0938 0.0310 0.1389 0.1589 0.2320 0.2008 0.1032 0.1903 0.1183 0.0621 0.0741 0.0733 0.2471 0.1093 0.4024 0.1315 0.1818 0.1876 0.4989 0.6233 0.5541 0.1913 0.2152 0.2282 0.2403 0.2830 0.2959 0.5084 0.5966 0.3779 0.4138 0.4035 0.4826 0.5839 2.0068 5.9610 3.1723 0.8302 1.0421 1.3521 1.6844 1.6934 1.7149 1.7744 1.8021 1.8173 1.8793 2.0013 3.4591 4.3605 7.4318 7.5965 7.7633 7.9966 8.0413 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0.000011837 0.000094007 -0.000029027 0.000000834 0.000004903 0.000013348 0.000050774 -0.000014873 0.000011247 -0.000012465 0.000014622 -0.000012684 -0.000024872 -0.000001046 -0.000011336 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4208,-1.2413,.2308;-.0369,-.6456,-1.0098;-.2327,-2.4574,.4017;1.8016,-1.3676,.1687;.0613,-.3418,1.3593;.5283,.5774,1.3468;-.9688,-.2158,1.521;3.2456,.0964,-.0308;-1.7501,.4639,-1.189;-2.4038,-.0141,1.6155;-2.8249,-.8934,1.52;1.2083,1.9175,1.2262;.7376,2.4781,.5843;-2.6173,.4971,.8053;2.0873,1.7442,.8177;3.3551,1.036,-.2337;2.972,1.1285,-1.1202;-2.2921,1.1889,-.8491;-1.6992,1.9579,-.8864;-.0583,3.025,-1.0687;-.0824,3.9428,-1.3575;.4946,2.5338,-1.7105;1.4361,1.1242,-2.4179;.9601,.3587,-2.0385;1.5534,.9398,-3.3553;-2.9438,-2.6444,1.0856;-3.2274,-3.3701,1.6488;-2.0329,-2.8416,.8158; Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4208,-1.2413,.2308;-.0369,-.6456,-1.0098;-.2327,-2.4574,.4017;1.8016,-1.3676,.1687;.0612,-.3418,1.3593;.5283,.5774,1.3468;-.9688,-.2158,1.521;3.2456,.0964,-.0308;-1.7501,.4639,-1.189;-2.4038,-.0141,1.6155;-2.8249,-.8934,1.52;1.2083,1.9175,1.2262;.7376,2.4781,.5843;-2.6173,.4971,.8053;2.0873,1.7442,.8177;3.3551,1.036,-.2337;2.972,1.1285,-1.1202;-2.2921,1.1889,-.8491;-1.6992,1.9579,-.8864;-.0583,3.025,-1.0687;-.0824,3.9428,-1.3575;.4946,2.5338,-1.7105;1.4361,1.1242,-2.4179;.9601,.3587,-2.0385;1.5534,.9398,-3.3553;-2.9438,-2.6444,1.0856;-3.2274,-3.3701,1.6488;-2.0329,-2.8416,.8158; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF1 #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 8h2O-BF3/ CONF16 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 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 957.3822044445 28 28 28 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) -0.0308914167 0.000000 1.450341 0.000000 1.391090 2.305077 0.000000 1.387932 2.300038 2.319476 0.000000 1.487221 2.390499 2.340753 2.344919 0.000000 2.136516 2.714541 3.268402 2.606221 1.031158 0.000000 2.155652 2.730879 2.611329 3.290894 1.050197 1.703209 0.000000 3.136395 3.504732 4.336672 2.065961 3.502043 3.084261 4.501782 0.000000 3.104274 2.048967 3.656085 4.220493 3.228626 3.410956 2.901100 5.141338 0.000000 3.376671 3.590741 3.486678 4.648742 2.499929 3.003287 1.452263 5.885433 2.919083 0.000000 3.509651 3.772835 3.227424 4.843069 2.942811 3.665761 1.975974 6.343144 3.214954 0.979628 0.000000 3.404223 3.622063 4.679281 3.501759 2.537274 1.507530 3.062290 3.007832 4.086378 4.114628 4.924891 0.000000 3.749561 3.591412 5.033287 4.011793 3.001669 2.058609 3.323647 3.512940 3.659315 4.140472 4.993474 0.973606 0.000000 3.547128 3.355390 3.818176 4.838290 2.861014 3.192933 1.933460 5.935724 2.174862 0.981566 1.577206 4.102435 3.902417 0.000000 3.469059 3.682719 4.817480 3.191571 2.957918 2.017796 3.698045 2.185614 4.515694 4.888559 5.619587 0.984628 1.553910 4.867059 0.000000 3.743255 3.864637 5.047737 2.890143 3.909679 3.270944 4.831348 0.967526 5.225253 6.139043 6.707533 2.741750 3.098373 6.086013 1.792879 0.000000 3.734902 3.494660 5.044237 3.043302 4.096571 3.515839 4.930749 1.525371 4.769157 6.139133 6.683014 3.039509 3.117524 5.945253 2.217459 0.970096 0.000000 3.798899 2.911490 4.370466 4.932509 3.571864 3.626393 3.056425 5.703365 0.966828 2.744855 3.198851 4.134069 3.591090 1.822447 4.718595 5.682647 5.271360 0.000000 3.997170 3.091340 4.827500 4.942448 3.664842 3.443105 3.324804 5.352351 1.525174 3.262710 3.897223 3.594218 2.893394 2.416346 4.157745 5.178948 4.749966 0.971758 0.000000 4.485510 3.671135 5.678860 4.928086 4.152700 3.488492 4.247171 4.535407 3.071834 4.684308 5.450653 2.845620 1.914407 4.055903 3.130908 4.037927 3.575247 2.899872 1.965793 0.000000 5.445228 4.601717 6.639246 5.837737 5.075358 4.360271 5.134736 5.256432 3.861666 5.466728 6.260234 3.527512 2.566759 4.793331 3.777930 4.639868 4.160009 3.567233 2.603011 0.962417 0.000000 4.245654 3.298769 5.468314 4.523382 4.228548 3.629849 4.488256 4.041065 3.097644 5.094633 5.762054 3.084407 2.308294 4.490112 3.090617 3.550592 2.908759 3.211895 2.413159 0.979279 1.562905 0.000000 3.693531 2.699002 4.854164 3.610180 4.278620 3.911008 4.805591 3.166778 3.478290 5.684134 6.142812 3.736379 3.366572 5.216520 3.358153 2.908724 2.010698 4.045299 3.587516 2.768902 3.372592 1.836779 0.000000 2.828549 1.749494 3.912495 2.925782 3.583835 3.419779 4.089072 3.053366 2.842202 4.980664 5.343874 3.626309 3.379453 4.572085 3.368708 3.074441 2.341742 3.560941 3.310045 3.014523 3.794249 2.248451 0.978061 0.000000 4.347468 3.247148 5.370873 4.219566 5.108510 4.826219 5.610271 3.824530 3.979072 6.424886 6.804348 4.697409 4.307269 5.907733 4.283253 3.605514 2.654043 4.596813 4.208464 3.489249 3.960434 2.523389 0.962613 1.556827 0.000000 3.744314 4.103184 2.802303 4.998934 3.795685 4.743850 3.160404 6.860485 4.032370 2.736937 1.807950 6.170130 6.328068 3.170857 6.681528 7.413644 7.355029 4.343035 5.159384 6.716350 7.586004 6.815762 6.757258 5.832565 7.265885 0.000000 4.455563 4.966960 3.369976 5.611707 4.479958 5.457121 3.881678 7.532396 4.993495 3.455779 2.512507 6.914708 7.145414 4.004936 7.422440 8.141710 8.144758 5.281959 6.095158 7.637145 8.509282 7.745629 7.647578 6.710830 8.153078 0.961407 0.000000 2.987282 3.484176 1.886755 4.158649 3.306062 4.304865 2.919660 6.100034 3.876297 2.961790 2.217831 5.772608 6.002434 3.389553 6.164833 6.720708 6.675206 4.368559 5.103398 6.470554 7.386214 6.454908 6.182124 5.229427 6.675245 0.970307 1.549219 0.000000 BF3H16O8 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5825,-1.2334,-.1655;-.1119,-.312,-1.1819;-1.8572,-1.6639,-.5189;.3343,-2.2703,-.061;-.6625,-.517,1.1353;.2423,-.1903,1.5067;-1.366,.2617,1.1752;2.3304,-2.2085,.4678;-.5701,1.6847,-1.2244;-2.2853,1.3845,1.1185;-3.096,1.0702,.6672;1.5956,.3017,1.953;1.8309,1.1186,1.4785;-1.8418,2.0133,.5091;2.2474,-.3691,1.6453;3.0607,-1.5914,.6163;3.1504,-1.1292,-.2319;-.618,2.5213,-.7422;.2907,2.6585,-.4264;2.1733,2.3012,.0125;2.825,3.0082,.0539;2.4772,1.6667,-.6687;2.5072,.1246,-1.6661;1.5663,-.1418,-1.646;2.7953,.0523,-2.5818;-4.1193,-.0184,-.3509;-4.9624,-.4173,-.118;-3.5072,-.7488,-.5333; 0.7391933 0.4497583 0.3676073 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= 360 RedAO= T EigKep= 1.56D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.512040598563 -936.512040599 1 9.336473517425e+02 -4.135366160157e+03 1.307855454788e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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. PT69.300S Fri May 5 10:32:57 2023 -24.67086 -24.66046 -24.65816 -19.17806 -19.17063 -19.16894 -19.14533 -19.13837 -19.13559 -19.13551 -19.13293 -6.88262 -1.22046 -1.17800 -1.17595 -1.07194 -1.06946 -1.05627 -1.03856 -1.03342 -1.02746 -1.01943 -1.01521 -0.60933 -0.59540 -0.59224 -0.58007 -0.56660 -0.55395 -0.54998 -0.54797 -0.54478 -0.53570 -0.52185 -0.51104 -0.46188 -0.45545 -0.44697 -0.43868 -0.43448 -0.42530 -0.41850 -0.41418 -0.41261 -0.40390 -0.39538 -0.38941 -0.38674 -0.37821 -0.37085 -0.36154 -0.34418 -0.34176 -0.33553 -0.32558 -0.32481 -0.02893 0.00198 0.01073 0.02685 0.04274 0.04775 0.06706 0.08168 0.08461 0.09295 0.09817 0.11403 0.11670 0.12179 0.12782 0.13195 0.14736 0.14959 0.15372 0.15528 0.16250 0.16802 0.17303 0.17901 0.18724 0.19595 0.20022 0.20335 0.20693 0.21007 0.21432 0.21876 0.22480 0.22978 0.23491 0.24038 0.24622 0.25177 0.25623 0.26057 0.26382 0.27162 0.27235 0.27657 0.28067 0.28706 0.29388 0.30100 0.30823 0.31687 0.32693 0.33660 0.35274 0.36214 0.36395 0.38181 0.39258 0.39539 0.41240 0.42113 0.42805 0.43866 0.44622 0.45883 0.48232 0.49340 0.50658 0.51050 0.51160 0.51985 0.53174 0.53314 0.54455 0.54880 0.56019 0.57367 0.58211 0.59392 0.59992 0.60554 0.60993 0.62343 0.63217 0.65009 0.65881 0.68610 0.69168 0.78089 0.90560 0.91549 0.93691 0.93763 0.95805 0.96667 0.97523 0.98048 0.99039 0.99637 1.00272 1.00403 1.00987 1.01937 1.02634 1.03323 1.04366 1.04937 1.05930 1.07401 1.08322 1.08780 1.10774 1.12441 1.15955 1.18686 1.21891 1.23459 1.23916 1.24762 1.25755 1.26406 1.27541 1.28864 1.29777 1.32354 1.32714 1.33555 1.34333 1.35312 1.35870 1.36477 1.38846 1.39140 1.39861 1.41152 1.42086 1.43476 1.44327 1.45820 1.46817 1.47653 1.48336 1.49094 1.51188 1.51916 1.53204 1.55113 1.55729 1.56727 1.57478 1.58624 1.59846 1.63293 1.63702 1.66161 1.66825 1.69414 1.71506 1.72282 1.74220 1.74900 1.77379 1.78080 1.80353 1.83538 1.87572 1.97801 1.97951 1.99534 1.99926 2.03056 2.08064 2.08679 2.09644 2.11592 2.16431 2.18403 2.20659 2.22595 2.23939 2.25117 2.25989 2.29973 2.30983 2.32569 2.38604 2.39768 2.40563 2.43147 2.47276 2.48295 2.48578 2.56622 2.60166 2.63331 2.65444 2.66877 2.67673 2.70650 2.74338 2.76273 2.78016 2.83100 2.87061 2.91654 3.03419 3.06204 3.08773 3.09298 3.10388 3.11227 3.11639 3.12148 3.14737 3.14897 3.15451 3.18120 3.19890 3.20825 3.23530 3.26896 3.28382 3.29601 3.29853 3.32125 3.32323 3.33132 3.35961 3.45441 3.60709 3.65768 3.66664 3.68738 3.69562 3.70438 3.71533 3.77121 3.78962 3.79582 3.80874 3.82470 3.82917 3.83471 3.86741 3.86947 3.87856 3.88564 3.89890 3.90655 3.91323 3.91937 3.92473 3.93695 3.96861 4.07035 4.23048 4.23765 4.38245 4.63497 4.66711 4.95426 4.97586 4.98755 4.98898 5.01095 5.02137 5.04978 5.09219 5.32930 5.34225 5.37080 5.37713 5.39839 5.41593 5.44837 5.56549 5.59944 5.62459 5.63059 5.63857 5.65196 5.65388 5.68628 5.80883 6.31136 6.32262 6.39028 6.40477 6.43656 6.45173 6.54620 6.62907 6.69318 14.54984 49.85974 49.86448 49.88256 49.89002 49.90314 49.91495 49.94676 49.96293 66.82320 66.83615 66.84225 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 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.956523 -0.453248 -0.364051 -0.383003 -0.897472 0.554658 0.551311 0.283385 0.247495 -0.717910 0.386752 -0.688481 0.342244 0.369935 0.358670 -0.565371 0.314769 -0.552385 0.343312 -0.703803 0.312238 0.361518 -0.649902 0.296528 0.313883 -0.598771 0.283359 0.297817 -0.00000 2.1282 1.8488 -3.1618 4.2361 -59.0874 -78.6374 -76.1558 15.7831 -11.6919 1.0116 12.2062 -7.3439 -4.8623 15.7831 -11.6919 1.0116 -66.4827 12.4899 -44.9894 31.4679 12.7044 -27.1499 23.0833 -9.2597 5.6310 4.4673 -1612.6718 -1031.5036 -514.9093 276.4375 -136.4510 121.2998 30.4482 -80.8599 -5.6534 -463.4227 -424.8512 -280.2950 18.9210 -5.8233 14.6393 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-196 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF16 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5120406 RMSD=3.371e-09 Dipole=-0.0983478,0.6089445,-1.5482418 Quadrupole=-11.6374887,7.3268774,4.3106113,4.2577569,-7.4480518,-9.9493928 PG=C01 [X(B1F3H16O8)] 0 0.4208026493 -1.2412789719 0.2308454248 0 -0.0368867828 -0.6455547429 -1.0097681799 0 -0.2326672953 -2.4573822616 0.4017306678 0 1.8015737505 -1.3676412445 0.1687178557 0 0.0612504529 -0.3417826041 1.3593196527 0 0.528339611 0.5774338154 1.346829262 0 -0.9687595033 -0.2158433246 1.5209753665 0 3.245554278 0.0963568851 -0.0308414688 0 -1.7501458385 0.463903935 -1.1889617513 0 -2.4038291964 -0.0140987648 1.615544318 0 -2.8249254007 -0.8934273506 1.5199913728 0 1.2083142176 1.9174843583 1.2262200747 0 0.7376490987 2.4781157009 0.5842885101 0 -2.6173051064 0.4971280823 0.8052683195 0 2.0872684579 1.7441636828 0.8176962215 0 3.3550994554 1.0360036787 -0.2337454691 0 2.9719795986 1.1284753534 -1.1201737567 0 -2.2920604213 1.1888818958 -0.8491209826 0 -1.6991650623 1.9579047278 -0.8864405941 0 -0.0583271861 3.025044846 -1.0686619889 0 -0.0823682392 3.9427789669 -1.3575103333 0 0.49459733 2.5338133454 -1.7104976489 0 1.4361156032 1.124228429 -2.417867865 0 0.9600704521 0.3586665552 -2.0385276153 0 1.5533945005 0.9397790668 -3.3553363646 0 -2.9437973664 -2.6443903594 1.0856179349 0 -3.2274086566 -3.370141446 1.6487813001 0 -2.0328689259 -2.8416434057 0.8158083208 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4208,-1.2413,.2308;-.0369,-.6456,-1.0098;-.2327,-2.4574,.4017;1.8016,-1.3676,.1687;.0612,-.3418,1.3593;.5283,.5774,1.3468;-.9688,-.2158,1.521;3.2456,.0964,-.0308;-1.7501,.4639,-1.189;-2.4038,-.0141,1.6155;-2.8249,-.8934,1.52;1.2083,1.9175,1.2262;.7376,2.4781,.5843;-2.6173,.4971,.8053;2.0873,1.7442,.8177;3.3551,1.036,-.2337;2.972,1.1285,-1.1202;-2.2921,1.1889,-.8491;-1.6992,1.9579,-.8864;-.0583,3.025,-1.0687;-.0824,3.9428,-1.3575;.4946,2.5338,-1.7105;1.4361,1.1242,-2.4179;.9601,.3587,-2.0385;1.5534,.9398,-3.3553;-2.9438,-2.6444,1.0856;-3.2274,-3.3701,1.6488;-2.0329,-2.8416,.8158; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF1 #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 8h2O-BF3/ CONF16 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 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 957.3822044445 28 28 28 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) -0.0308914167 0.000000 1.450341 0.000000 1.391090 2.305077 0.000000 1.387932 2.300038 2.319476 0.000000 1.487221 2.390499 2.340753 2.344919 0.000000 2.136516 2.714541 3.268402 2.606221 1.031158 0.000000 2.155652 2.730879 2.611329 3.290894 1.050197 1.703209 0.000000 3.136395 3.504732 4.336672 2.065961 3.502043 3.084261 4.501782 0.000000 3.104274 2.048967 3.656085 4.220493 3.228626 3.410956 2.901100 5.141338 0.000000 3.376671 3.590741 3.486678 4.648742 2.499929 3.003287 1.452263 5.885433 2.919083 0.000000 3.509651 3.772835 3.227424 4.843069 2.942811 3.665761 1.975974 6.343144 3.214954 0.979628 0.000000 3.404223 3.622063 4.679281 3.501759 2.537274 1.507530 3.062290 3.007832 4.086378 4.114628 4.924891 0.000000 3.749561 3.591412 5.033287 4.011793 3.001669 2.058609 3.323647 3.512940 3.659315 4.140472 4.993474 0.973606 0.000000 3.547128 3.355390 3.818176 4.838290 2.861014 3.192933 1.933460 5.935724 2.174862 0.981566 1.577206 4.102435 3.902417 0.000000 3.469059 3.682719 4.817480 3.191571 2.957918 2.017796 3.698045 2.185614 4.515694 4.888559 5.619587 0.984628 1.553910 4.867059 0.000000 3.743255 3.864637 5.047737 2.890143 3.909679 3.270944 4.831348 0.967526 5.225253 6.139043 6.707533 2.741750 3.098373 6.086013 1.792879 0.000000 3.734902 3.494660 5.044237 3.043302 4.096571 3.515839 4.930749 1.525371 4.769157 6.139133 6.683014 3.039509 3.117524 5.945253 2.217459 0.970096 0.000000 3.798899 2.911490 4.370466 4.932509 3.571864 3.626393 3.056425 5.703365 0.966828 2.744855 3.198851 4.134069 3.591090 1.822447 4.718595 5.682647 5.271360 0.000000 3.997170 3.091340 4.827500 4.942448 3.664842 3.443105 3.324804 5.352351 1.525174 3.262710 3.897223 3.594218 2.893394 2.416346 4.157745 5.178948 4.749966 0.971758 0.000000 4.485510 3.671135 5.678860 4.928086 4.152700 3.488492 4.247171 4.535407 3.071834 4.684308 5.450653 2.845620 1.914407 4.055903 3.130908 4.037927 3.575247 2.899872 1.965793 0.000000 5.445228 4.601717 6.639246 5.837737 5.075358 4.360271 5.134736 5.256432 3.861666 5.466728 6.260234 3.527512 2.566759 4.793331 3.777930 4.639868 4.160009 3.567233 2.603011 0.962417 0.000000 4.245654 3.298769 5.468314 4.523382 4.228548 3.629849 4.488256 4.041065 3.097644 5.094633 5.762054 3.084407 2.308294 4.490112 3.090617 3.550592 2.908759 3.211895 2.413159 0.979279 1.562905 0.000000 3.693531 2.699002 4.854164 3.610180 4.278620 3.911008 4.805591 3.166778 3.478290 5.684134 6.142812 3.736379 3.366572 5.216520 3.358153 2.908724 2.010698 4.045299 3.587516 2.768902 3.372592 1.836779 0.000000 2.828549 1.749494 3.912495 2.925782 3.583835 3.419779 4.089072 3.053366 2.842202 4.980664 5.343874 3.626309 3.379453 4.572085 3.368708 3.074441 2.341742 3.560941 3.310045 3.014523 3.794249 2.248451 0.978061 0.000000 4.347468 3.247148 5.370873 4.219566 5.108510 4.826219 5.610271 3.824530 3.979072 6.424886 6.804348 4.697409 4.307269 5.907733 4.283253 3.605514 2.654043 4.596813 4.208464 3.489249 3.960434 2.523389 0.962613 1.556827 0.000000 3.744314 4.103184 2.802303 4.998934 3.795685 4.743850 3.160404 6.860485 4.032370 2.736937 1.807950 6.170130 6.328068 3.170857 6.681528 7.413644 7.355029 4.343035 5.159384 6.716350 7.586004 6.815762 6.757258 5.832565 7.265885 0.000000 4.455563 4.966960 3.369976 5.611707 4.479958 5.457121 3.881678 7.532396 4.993495 3.455779 2.512507 6.914708 7.145414 4.004936 7.422440 8.141710 8.144758 5.281959 6.095158 7.637145 8.509282 7.745629 7.647578 6.710830 8.153078 0.961407 0.000000 2.987282 3.484176 1.886755 4.158649 3.306062 4.304865 2.919660 6.100034 3.876297 2.961790 2.217831 5.772608 6.002434 3.389553 6.164833 6.720708 6.675206 4.368559 5.103398 6.470554 7.386214 6.454908 6.182124 5.229427 6.675245 0.970307 1.549219 0.000000 BF3H16O8 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5825,-1.2334,-.1655;-.1119,-.312,-1.1819;-1.8572,-1.6639,-.5189;.3343,-2.2703,-.061;-.6625,-.517,1.1353;.2423,-.1903,1.5067;-1.366,.2617,1.1752;2.3304,-2.2085,.4678;-.5701,1.6847,-1.2244;-2.2853,1.3845,1.1185;-3.096,1.0702,.6672;1.5956,.3017,1.953;1.8309,1.1186,1.4785;-1.8418,2.0133,.5091;2.2474,-.3691,1.6453;3.0607,-1.5914,.6163;3.1504,-1.1292,-.2319;-.618,2.5213,-.7422;.2907,2.6585,-.4264;2.1733,2.3012,.0125;2.825,3.0082,.0539;2.4772,1.6667,-.6687;2.5072,.1246,-1.6661;1.5663,-.1418,-1.646;2.7953,.0523,-2.5818;-4.1193,-.0184,-.3509;-4.9624,-.4173,-.118;-3.5072,-.7488,-.5333; 0.7391933 0.4497583 0.3676073 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= 360 RedAO= T EigKep= 1.56D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.512040598563 -936.512040599 1 9.336473517425e+02 -4.135366160157e+03 1.307855454788e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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 7.2834 170.23 0.0195 0.000 55 57 0.46223 56 57 0.51942 -936.244380686 2 Singlet-A 7.3061 169.70 0.0186 0.000 54 57 0.10591 55 57 0.51786 56 57 -0.44674 3 Singlet-A 7.7129 160.75 0.0210 0.000 53 57 0.42998 54 57 0.52320 54 58 -0.10171 56 57 0.10715 4 Singlet-A 7.7932 159.09 0.0266 0.000 52 57 0.32034 53 57 0.45493 54 57 -0.37489 54 58 0.16108 5 Singlet-A 7.9493 155.97 0.0194 0.000 51 57 -0.12965 52 57 0.51453 52 58 -0.20923 53 57 -0.20669 53 58 0.17674 54 58 -0.28375 6 Singlet-A 8.0242 154.51 0.0245 0.000 50 57 0.17278 51 57 0.64051 51 59 0.14518 52 57 0.11056 7 Singlet-A 8.1430 152.26 0.0234 0.000 52 57 0.27297 52 58 0.12474 53 57 -0.19786 53 58 -0.15333 54 57 0.24305 54 58 0.44945 56 58 0.23341 8 Singlet-A 8.1979 151.24 0.0199 0.000 50 57 -0.20297 52 57 -0.13171 52 58 -0.13087 54 58 -0.11615 55 58 -0.29799 56 58 0.52580 9 Singlet-A 8.2233 150.77 0.0857 0.000 50 57 0.61747 51 57 -0.15929 51 59 -0.10061 55 58 -0.12742 56 58 0.15077 10 Singlet-A 8.3919 147.74 0.0012 0.000 55 58 0.46666 55 59 -0.34032 56 58 0.25647 56 59 -0.26223 11 Singlet-A 8.4489 146.75 0.0040 0.000 55 59 -0.30203 56 59 0.60594 12 Singlet-A 8.4733 146.32 0.0000 0.000 55 58 0.37371 55 59 0.50562 56 58 0.20226 56 59 0.16676 13 Singlet-A 8.5669 144.72 0.0289 0.000 52 58 0.47685 53 58 -0.28523 54 58 -0.36572 56 58 0.12891 14 Singlet-A 8.6691 143.02 0.0410 0.000 53 59 -0.10872 55 59 -0.11912 55 60 0.54253 56 60 0.36910 15 Singlet-A 8.7724 141.33 0.0204 0.000 49 57 0.63076 52 58 0.19120 53 58 0.17402 16 Singlet-A 8.8181 140.60 0.0082 0.000 49 57 -0.22423 52 58 0.31920 53 58 0.46749 53 59 -0.25899 54 59 -0.15156 17 Singlet-A 8.8685 139.80 0.0024 0.000 52 58 0.13161 53 58 0.24480 53 59 0.32839 54 59 0.53356 18 Singlet-A 8.9428 138.64 0.0024 0.000 48 57 0.10636 49 57 -0.13173 51 59 -0.11242 52 59 0.34739 53 59 0.43780 54 59 -0.32030 19 Singlet-A 8.9719 138.19 0.0056 0.000 47 57 0.10104 55 60 -0.34979 55 61 -0.12585 56 60 0.52196 56 61 0.18969 20 Singlet-A 9.0107 137.60 0.0076 0.000 47 57 -0.20592 48 57 0.63992 PT4720.600S Fri May 5 10:42:48 2023 -24.67086 -24.66046 -24.65816 -19.17806 -19.17063 -19.16894 -19.14533 -19.13837 -19.13559 -19.13551 -19.13293 -6.88262 -1.22046 -1.17800 -1.17595 -1.07194 -1.06946 -1.05627 -1.03856 -1.03342 -1.02746 -1.01943 -1.01521 -0.60933 -0.59540 -0.59224 -0.58007 -0.56660 -0.55395 -0.54998 -0.54797 -0.54478 -0.53570 -0.52185 -0.51104 -0.46188 -0.45545 -0.44697 -0.43868 -0.43448 -0.42530 -0.41850 -0.41418 -0.41261 -0.40390 -0.39538 -0.38941 -0.38674 -0.37821 -0.37085 -0.36154 -0.34418 -0.34176 -0.33553 -0.32558 -0.32481 -0.02893 0.00198 0.01073 0.02685 0.04274 0.04775 0.06706 0.08168 0.08461 0.09295 0.09817 0.11403 0.11670 0.12179 0.12782 0.13195 0.14736 0.14959 0.15372 0.15528 0.16250 0.16802 0.17303 0.17901 0.18724 0.19595 0.20022 0.20335 0.20693 0.21007 0.21432 0.21876 0.22480 0.22978 0.23491 0.24038 0.24622 0.25177 0.25623 0.26057 0.26382 0.27162 0.27235 0.27657 0.28067 0.28706 0.29388 0.30100 0.30823 0.31687 0.32693 0.33660 0.35274 0.36214 0.36395 0.38181 0.39258 0.39539 0.41240 0.42113 0.42805 0.43866 0.44622 0.45883 0.48232 0.49340 0.50658 0.51050 0.51160 0.51985 0.53174 0.53314 0.54455 0.54880 0.56019 0.57367 0.58211 0.59392 0.59992 0.60554 0.60993 0.62343 0.63217 0.65009 0.65881 0.68610 0.69168 0.78089 0.90560 0.91549 0.93691 0.93763 0.95805 0.96667 0.97523 0.98048 0.99039 0.99637 1.00272 1.00403 1.00987 1.01937 1.02634 1.03323 1.04366 1.04937 1.05930 1.07401 1.08322 1.08780 1.10774 1.12441 1.15955 1.18686 1.21891 1.23459 1.23916 1.24762 1.25755 1.26406 1.27541 1.28864 1.29777 1.32354 1.32714 1.33555 1.34333 1.35312 1.35870 1.36477 1.38846 1.39140 1.39861 1.41152 1.42086 1.43476 1.44327 1.45820 1.46817 1.47653 1.48336 1.49094 1.51188 1.51916 1.53204 1.55113 1.55729 1.56727 1.57478 1.58624 1.59846 1.63293 1.63702 1.66161 1.66825 1.69414 1.71506 1.72282 1.74220 1.74900 1.77379 1.78080 1.80353 1.83538 1.87572 1.97801 1.97951 1.99534 1.99926 2.03056 2.08064 2.08679 2.09644 2.11592 2.16431 2.18403 2.20659 2.22595 2.23939 2.25117 2.25989 2.29973 2.30983 2.32569 2.38604 2.39768 2.40563 2.43147 2.47276 2.48295 2.48578 2.56622 2.60166 2.63331 2.65444 2.66877 2.67673 2.70650 2.74338 2.76273 2.78016 2.83100 2.87061 2.91654 3.03419 3.06204 3.08773 3.09298 3.10388 3.11227 3.11639 3.12148 3.14737 3.14897 3.15451 3.18120 3.19890 3.20825 3.23530 3.26896 3.28382 3.29601 3.29853 3.32125 3.32323 3.33132 3.35961 3.45441 3.60709 3.65768 3.66664 3.68738 3.69562 3.70438 3.71533 3.77121 3.78962 3.79582 3.80874 3.82470 3.82917 3.83471 3.86741 3.86947 3.87856 3.88564 3.89890 3.90655 3.91323 3.91937 3.92473 3.93695 3.96861 4.07035 4.23048 4.23765 4.38245 4.63497 4.66711 4.95426 4.97586 4.98755 4.98898 5.01095 5.02137 5.04978 5.09219 5.32930 5.34225 5.37080 5.37713 5.39839 5.41593 5.44837 5.56549 5.59944 5.62459 5.63059 5.63857 5.65196 5.65388 5.68628 5.80883 6.31136 6.32262 6.39028 6.40477 6.43656 6.45173 6.54620 6.62907 6.69318 14.54984 49.85974 49.86448 49.88256 49.89002 49.90314 49.91495 49.94676 49.96293 66.82320 66.83615 66.84225 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 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.956523 -0.453248 -0.364051 -0.383003 -0.897472 0.554658 0.551311 0.283385 0.247495 -0.717910 0.386752 -0.688481 0.342244 0.369935 0.358670 -0.565371 0.314769 -0.552385 0.343312 -0.703803 0.312238 0.361518 -0.649902 0.296528 0.313883 -0.598771 0.283359 0.297817 -0.00000 2.1282 1.8488 -3.1618 4.2361 -59.0874 -78.6374 -76.1558 15.7831 -11.6919 1.0116 12.2062 -7.3439 -4.8623 15.7831 -11.6919 1.0116 -66.4827 12.4899 -44.9894 31.4679 12.7044 -27.1499 23.0833 -9.2597 5.6310 4.4673 -1612.6718 -1031.5036 -514.9093 276.4375 -136.4510 121.2998 30.4482 -80.8599 -5.6534 -463.4227 -424.8512 -280.2950 18.9210 -5.8233 14.6393 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-196 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/CONF16 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5120406 RMSD=3.371e-09 PG=C01 [X(B1F3H16O8)] 0 0.4208026493 -1.2412789719 0.2308454248 0 -0.0368867828 -0.6455547429 -1.0097681799 0 -0.2326672953 -2.4573822616 0.4017306678 0 1.8015737505 -1.3676412445 0.1687178557 0 0.0612504529 -0.3417826041 1.3593196527 0 0.528339611 0.5774338154 1.346829262 0 -0.9687595033 -0.2158433246 1.5209753665 0 3.245554278 0.0963568851 -0.0308414688 0 -1.7501458385 0.463903935 -1.1889617513 0 -2.4038291964 -0.0140987648 1.615544318 0 -2.8249254007 -0.8934273506 1.5199913728 0 1.2083142176 1.9174843583 1.2262200747 0 0.7376490987 2.4781157009 0.5842885101 0 -2.6173051064 0.4971280823 0.8052683195 0 2.0872684579 1.7441636828 0.8176962215 0 3.3550994554 1.0360036787 -0.2337454691 0 2.9719795986 1.1284753534 -1.1201737567 0 -2.2920604213 1.1888818958 -0.8491209826 0 -1.6991650623 1.9579047278 -0.8864405941 0 -0.0583271861 3.025044846 -1.0686619889 0 -0.0823682392 3.9427789669 -1.3575103333 0 0.49459733 2.5338133454 -1.7104976489 0 1.4361156032 1.124228429 -2.417867865 0 0.9600704521 0.3586665552 -2.0385276153 0 1.5533945005 0.9397790668 -3.3553363646 0 -2.9437973664 -2.6443903594 1.0856179349 0 -3.2274086566 -3.370141446 1.6487813001 0 -2.0328689259 -2.8416434057 0.8158083208 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4208,-1.2413,.2308;-.0369,-.6456,-1.0098;-.2327,-2.4574,.4017;1.8016,-1.3676,.1687;.0612,-.3418,1.3593;.5283,.5774,1.3468;-.9688,-.2158,1.521;3.2456,.0964,-.0308;-1.7501,.4639,-1.189;-2.4038,-.0141,1.6155;-2.8249,-.8934,1.52;1.2083,1.9175,1.2262;.7376,2.4781,.5843;-2.6173,.4971,.8053;2.0873,1.7442,.8177;3.3551,1.036,-.2337;2.972,1.1285,-1.1202;-2.2921,1.1889,-.8491;-1.6992,1.9579,-.8864;-.0583,3.025,-1.0687;-.0824,3.9428,-1.3575;.4946,2.5338,-1.7105;1.4361,1.1242,-2.4179;.9601,.3587,-2.0385;1.5534,.9398,-3.3553;-2.9438,-2.6444,1.0856;-3.2274,-3.3701,1.6488;-2.0329,-2.8416,.8158; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF1 #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 8h2O-BF3/ CONF16 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 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 612 A 612 872 684 56 56 957.3822044445 28 28 28 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) -0.0308914167 0.000000 1.450341 0.000000 1.391090 2.305077 0.000000 1.387932 2.300038 2.319476 0.000000 1.487221 2.390499 2.340753 2.344919 0.000000 2.136516 2.714541 3.268402 2.606221 1.031158 0.000000 2.155652 2.730879 2.611329 3.290894 1.050197 1.703209 0.000000 3.136395 3.504732 4.336672 2.065961 3.502043 3.084261 4.501782 0.000000 3.104274 2.048967 3.656085 4.220493 3.228626 3.410956 2.901100 5.141338 0.000000 3.376671 3.590741 3.486678 4.648742 2.499929 3.003287 1.452263 5.885433 2.919083 0.000000 3.509651 3.772835 3.227424 4.843069 2.942811 3.665761 1.975974 6.343144 3.214954 0.979628 0.000000 3.404223 3.622063 4.679281 3.501759 2.537274 1.507530 3.062290 3.007832 4.086378 4.114628 4.924891 0.000000 3.749561 3.591412 5.033287 4.011793 3.001669 2.058609 3.323647 3.512940 3.659315 4.140472 4.993474 0.973606 0.000000 3.547128 3.355390 3.818176 4.838290 2.861014 3.192933 1.933460 5.935724 2.174862 0.981566 1.577206 4.102435 3.902417 0.000000 3.469059 3.682719 4.817480 3.191571 2.957918 2.017796 3.698045 2.185614 4.515694 4.888559 5.619587 0.984628 1.553910 4.867059 0.000000 3.743255 3.864637 5.047737 2.890143 3.909679 3.270944 4.831348 0.967526 5.225253 6.139043 6.707533 2.741750 3.098373 6.086013 1.792879 0.000000 3.734902 3.494660 5.044237 3.043302 4.096571 3.515839 4.930749 1.525371 4.769157 6.139133 6.683014 3.039509 3.117524 5.945253 2.217459 0.970096 0.000000 3.798899 2.911490 4.370466 4.932509 3.571864 3.626393 3.056425 5.703365 0.966828 2.744855 3.198851 4.134069 3.591090 1.822447 4.718595 5.682647 5.271360 0.000000 3.997170 3.091340 4.827500 4.942448 3.664842 3.443105 3.324804 5.352351 1.525174 3.262710 3.897223 3.594218 2.893394 2.416346 4.157745 5.178948 4.749966 0.971758 0.000000 4.485510 3.671135 5.678860 4.928086 4.152700 3.488492 4.247171 4.535407 3.071834 4.684308 5.450653 2.845620 1.914407 4.055903 3.130908 4.037927 3.575247 2.899872 1.965793 0.000000 5.445228 4.601717 6.639246 5.837737 5.075358 4.360271 5.134736 5.256432 3.861666 5.466728 6.260234 3.527512 2.566759 4.793331 3.777930 4.639868 4.160009 3.567233 2.603011 0.962417 0.000000 4.245654 3.298769 5.468314 4.523382 4.228548 3.629849 4.488256 4.041065 3.097644 5.094633 5.762054 3.084407 2.308294 4.490112 3.090617 3.550592 2.908759 3.211895 2.413159 0.979279 1.562905 0.000000 3.693531 2.699002 4.854164 3.610180 4.278620 3.911008 4.805591 3.166778 3.478290 5.684134 6.142812 3.736379 3.366572 5.216520 3.358153 2.908724 2.010698 4.045299 3.587516 2.768902 3.372592 1.836779 0.000000 2.828549 1.749494 3.912495 2.925782 3.583835 3.419779 4.089072 3.053366 2.842202 4.980664 5.343874 3.626309 3.379453 4.572085 3.368708 3.074441 2.341742 3.560941 3.310045 3.014523 3.794249 2.248451 0.978061 0.000000 4.347468 3.247148 5.370873 4.219566 5.108510 4.826219 5.610271 3.824530 3.979072 6.424886 6.804348 4.697409 4.307269 5.907733 4.283253 3.605514 2.654043 4.596813 4.208464 3.489249 3.960434 2.523389 0.962613 1.556827 0.000000 3.744314 4.103184 2.802303 4.998934 3.795685 4.743850 3.160404 6.860485 4.032370 2.736937 1.807950 6.170130 6.328068 3.170857 6.681528 7.413644 7.355029 4.343035 5.159384 6.716350 7.586004 6.815762 6.757258 5.832565 7.265885 0.000000 4.455563 4.966960 3.369976 5.611707 4.479958 5.457121 3.881678 7.532396 4.993495 3.455779 2.512507 6.914708 7.145414 4.004936 7.422440 8.141710 8.144758 5.281959 6.095158 7.637145 8.509282 7.745629 7.647578 6.710830 8.153078 0.961407 0.000000 2.987282 3.484176 1.886755 4.158649 3.306062 4.304865 2.919660 6.100034 3.876297 2.961790 2.217831 5.772608 6.002434 3.389553 6.164833 6.720708 6.675206 4.368559 5.103398 6.470554 7.386214 6.454908 6.182124 5.229427 6.675245 0.970307 1.549219 0.000000 BF3H16O8 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5825,-1.2334,-.1655;-.1119,-.312,-1.1819;-1.8572,-1.6639,-.5189;.3343,-2.2703,-.061;-.6625,-.517,1.1353;.2423,-.1903,1.5067;-1.366,.2617,1.1752;2.3304,-2.2085,.4678;-.5701,1.6847,-1.2244;-2.2853,1.3845,1.1185;-3.096,1.0702,.6672;1.5956,.3017,1.953;1.8309,1.1186,1.4785;-1.8418,2.0133,.5091;2.2474,-.3691,1.6453;3.0607,-1.5914,.6163;3.1504,-1.1292,-.2319;-.618,2.5213,-.7422;.2907,2.6585,-.4264;2.1733,2.3012,.0125;2.825,3.0082,.0539;2.4772,1.6667,-.6687;2.5072,.1246,-1.6661;1.5663,-.1418,-1.646;2.7953,.0523,-2.5818;-4.1193,-.0184,-.3509;-4.9624,-.4173,-.118;-3.5072,-.7488,-.5333; 0.7391933 0.4497583 0.3676073 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= 612 RedAO= T EigKep= 3.63D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 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= 677 677 677 677 677 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.518391191490 -936.559937788622 -0.041546597132 -936.560159986245 -0.000222197624 -936.560470187490 -0.000310201245 -936.560490542397 -0.000020354907 -936.560491836434 -0.000001294037 -936.560491922159 -0.000000085725 -936.560491935682 -0.000000013523 -936.560491935851 -0.000000000169 -936.560491936020 -0.000000000170 -936.560491936 10 9.335078256273e+02 -4.135634189665e+03 1.308214559074e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 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. PT2337.600S Fri May 5 10:47:41 2023 -24.66655 -24.65738 -24.65449 -19.17462 -19.16828 -19.16501 -19.14401 -19.13711 -19.13479 -19.13433 -19.13204 -6.87046 -1.21484 -1.17321 -1.17092 -1.06781 -1.06530 -1.05263 -1.03595 -1.03060 -1.02487 -1.01673 -1.01268 -0.60417 -0.59108 -0.58809 -0.57618 -0.56346 -0.55068 -0.54755 -0.54485 -0.54202 -0.53233 -0.51725 -0.50679 -0.45960 -0.45312 -0.44463 -0.43645 -0.43220 -0.42391 -0.41668 -0.41267 -0.41071 -0.40283 -0.39363 -0.38810 -0.38475 -0.37661 -0.36850 -0.35989 -0.34326 -0.34078 -0.33493 -0.32520 -0.32446 -0.02785 0.00201 0.01080 0.02651 0.04240 0.04741 0.06635 0.08083 0.08385 0.09232 0.09738 0.11317 0.11562 0.12174 0.12655 0.13107 0.14693 0.14819 0.15164 0.15376 0.15982 0.16541 0.17106 0.17658 0.18524 0.19052 0.19602 0.19829 0.20405 0.20518 0.21225 0.21532 0.22140 0.22616 0.23239 0.23648 0.24351 0.24760 0.25006 0.25412 0.25905 0.26029 0.26633 0.26878 0.27435 0.28100 0.28445 0.29026 0.29911 0.30616 0.31512 0.32215 0.33886 0.35197 0.35437 0.37066 0.37797 0.38509 0.38946 0.40005 0.40388 0.41918 0.42417 0.43221 0.43673 0.45177 0.46322 0.47563 0.48139 0.48372 0.49314 0.49842 0.50117 0.50752 0.51579 0.52306 0.53412 0.54264 0.54999 0.55271 0.56666 0.56804 0.57409 0.58358 0.59422 0.60613 0.61213 0.61857 0.62634 0.63582 0.65594 0.65772 0.66777 0.67464 0.69440 0.70063 0.71725 0.72032 0.73081 0.73403 0.74576 0.75787 0.76152 0.77681 0.79147 0.80189 0.80852 0.81662 0.82912 0.83571 0.84239 0.85039 0.85623 0.86671 0.86898 0.88772 0.89039 0.89285 0.90552 0.90819 0.91985 0.93223 0.93805 0.94431 0.95433 0.95733 0.96869 0.97630 0.98410 0.98925 0.99324 1.00258 1.00645 1.01564 1.02507 1.03434 1.03449 1.04481 1.04657 1.05683 1.06959 1.07674 1.07775 1.08246 1.09040 1.10537 1.11494 1.12442 1.12960 1.13481 1.13851 1.15859 1.16886 1.17561 1.18306 1.19603 1.20005 1.21148 1.21909 1.22696 1.22960 1.23188 1.24914 1.25014 1.26499 1.27446 1.28456 1.29565 1.30082 1.30506 1.31588 1.32299 1.32788 1.34770 1.35153 1.35660 1.35996 1.37185 1.38325 1.39244 1.39773 1.40973 1.43090 1.43430 1.44339 1.44628 1.45463 1.47045 1.47832 1.48420 1.48752 1.49790 1.50674 1.52220 1.53152 1.54272 1.55294 1.56754 1.58140 1.59204 1.59924 1.60669 1.62295 1.63100 1.64332 1.65645 1.68206 1.69258 1.71388 1.72347 1.73629 1.75629 1.78406 1.78754 1.79129 1.80676 1.82984 1.84621 1.86183 1.87555 1.88475 1.90932 1.92164 1.94424 1.95610 1.97790 1.99577 2.01050 2.04281 2.05475 2.07458 2.09304 2.10019 2.12288 2.14992 2.17779 2.19499 2.19844 2.21563 2.28224 2.28803 2.32028 2.35402 2.39634 2.41615 2.53317 2.56835 2.63787 2.64300 2.67754 2.68492 2.69099 2.70707 2.71963 2.73656 2.76229 2.76753 2.78193 2.79842 2.82001 2.83758 2.88293 2.88845 2.92400 2.95339 2.98124 3.01576 3.08053 3.11847 3.13856 3.14053 3.15920 3.17522 3.20100 3.20529 3.22013 3.23376 3.24487 3.26278 3.28670 3.30152 3.31698 3.33162 3.34939 3.36260 3.38113 3.38943 3.39724 3.40315 3.41057 3.41313 3.42699 3.43317 3.44118 3.45081 3.45938 3.46137 3.47335 3.48106 3.48503 3.49351 3.51426 3.52161 3.53234 3.54563 3.57322 3.59707 3.63063 3.69655 3.70851 3.73277 3.75479 3.80625 3.81962 3.84944 3.87203 3.91645 3.92851 3.99408 3.99641 4.01265 4.07033 4.07359 4.08816 4.10098 4.11302 4.12985 4.15152 4.18299 4.18869 4.22260 4.25210 4.25944 4.26889 4.27612 4.28991 4.32302 4.33339 4.34084 4.35359 4.37637 4.40244 4.43703 4.59244 4.60599 4.61934 4.63880 4.64746 4.65789 4.67189 4.68354 4.69218 4.70782 4.71603 4.71887 4.72777 4.75972 4.76861 4.77612 4.79177 4.79785 4.81967 4.82914 4.84007 4.85435 4.86390 4.87540 4.89999 4.90501 4.94878 4.98514 4.99526 5.01340 5.03828 5.04408 5.05518 5.06565 5.07859 5.08492 5.09723 5.11575 5.11866 5.13886 5.15212 5.17207 5.18287 5.19373 5.21142 5.21372 5.22231 5.23723 5.24839 5.25514 5.26757 5.27807 5.27988 5.28277 5.29355 5.29581 5.30586 5.31325 5.32270 5.33342 5.33718 5.35182 5.37052 5.40759 5.42283 5.42835 5.43738 5.44564 5.46666 5.47221 5.48449 5.48569 5.51846 5.52148 5.54690 5.55783 5.56525 5.57111 5.58946 5.59423 5.61154 5.63341 5.65102 5.66261 5.66838 5.68293 5.71066 5.72972 5.73449 5.73792 5.74400 5.75646 5.76538 5.78606 5.79224 5.80982 5.82763 5.88917 5.92974 6.08706 6.43619 6.47517 6.50910 6.54801 6.56006 6.60686 6.63593 6.64135 6.64616 6.65506 6.68506 6.70576 6.72860 6.73467 6.75065 6.82951 6.85103 6.88124 6.90633 6.94351 6.94758 6.95266 6.96686 6.98315 6.98473 6.99412 7.00951 7.01927 7.02451 7.04605 7.05504 7.06240 7.07881 7.12000 7.12664 7.13028 7.18954 7.23146 7.34072 7.35574 7.41380 7.44597 7.47581 7.65182 8.02791 8.05597 14.32213 14.33337 14.33971 14.36488 14.37061 14.37706 14.38708 14.38965 14.39525 14.40679 14.41740 14.42186 14.43115 14.43621 14.44126 14.44653 14.45551 14.45723 14.45800 14.46686 14.46718 14.48569 14.50404 14.59737 14.64249 14.65573 14.65807 14.67651 14.67990 14.68040 14.71177 14.78072 14.91228 15.02708 15.03172 15.03597 15.05201 15.07026 15.09204 15.09457 16.01457 19.33329 19.34636 19.36144 19.36475 19.37802 19.39997 19.42229 19.43332 19.46476 19.49644 19.52378 19.57256 19.60083 19.62812 19.65200 49.97527 49.98361 50.00064 50.02826 50.03279 50.04132 50.06711 50.13027 66.98231 67.06210 67.08002 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 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.247475 -0.465336 -0.469569 -0.421929 -1.154219 0.659229 0.647670 0.290163 0.274777 -0.744807 0.377816 -0.706062 0.321627 0.358976 0.350267 -0.566454 0.293385 -0.594076 0.329389 -0.636982 0.270358 0.364474 -0.616638 0.322473 0.273933 -0.612579 0.240150 0.366487 -0.00000 2.0581 1.9393 -2.8916 4.0445 -58.6712 -77.7563 -75.3237 14.7994 -11.0395 0.9568 11.9125 -7.1726 -4.7399 14.7994 -11.0395 0.9568 -63.4448 13.3506 -42.4216 30.1345 13.1230 -25.7500 22.4384 -8.9222 5.9489 4.1614 -1604.8578 -1021.2674 -510.0172 259.5054 -130.2033 117.3255 29.2678 -78.2355 -4.7705 -462.2531 -420.8501 -278.4218 16.1122 -3.4525 12.6316 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-196 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF16 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5604919 RMSD=2.986e-09 Dipole=-0.1266676,0.6532054,-1.4454533 Quadrupole=-10.857784,6.8615778,3.9962062,4.2221928,-7.1462014,-9.4455816 PG=C01 [X(B1F3H16O8)] 0 0.4208026493 -1.2412789719 0.2308454248 0 -0.0368867828 -0.6455547429 -1.0097681799 0 -0.2326672953 -2.4573822616 0.4017306678 0 1.8015737505 -1.3676412445 0.1687178557 0 0.0612504529 -0.3417826041 1.3593196527 0 0.528339611 0.5774338154 1.346829262 0 -0.9687595033 -0.2158433246 1.5209753665 0 3.245554278 0.0963568851 -0.0308414688 0 -1.7501458385 0.463903935 -1.1889617513 0 -2.4038291964 -0.0140987648 1.615544318 0 -2.8249254007 -0.8934273506 1.5199913728 0 1.2083142176 1.9174843583 1.2262200747 0 0.7376490987 2.4781157009 0.5842885101 0 -2.6173051064 0.4971280823 0.8052683195 0 2.0872684579 1.7441636828 0.8176962215 0 3.3550994554 1.0360036787 -0.2337454691 0 2.9719795986 1.1284753534 -1.1201737567 0 -2.2920604213 1.1888818958 -0.8491209826 0 -1.6991650623 1.9579047278 -0.8864405941 0 -0.0583271861 3.025044846 -1.0686619889 0 -0.0823682392 3.9427789669 -1.3575103333 0 0.49459733 2.5338133454 -1.7104976489 0 1.4361156032 1.124228429 -2.417867865 0 0.9600704521 0.3586665552 -2.0385276153 0 1.5533945005 0.9397790668 -3.3553363646 0 -2.9437973664 -2.6443903594 1.0856179349 0 -3.2274086566 -3.370141446 1.6487813001 0 -2.0328689259 -2.8416434057 0.8158083208