Gaussian 16 GINC-CIBELES2-057 LAMSABHI Optimization 8h2O-BF3/ CONF8 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:.6081,-1.1425,.0339;1.925,-1.5466,-.1153;.1393,-.6097,-1.1775;-.204,-2.2166,.4132;.5435,-.1081,1.1125;.7158,.9167,.8037;-.3034,-.0974,1.6719;1.4032,1.3038,-2.4254;-2.0348,-2.1508,.5226;-1.6972,.1888,2.3473;-2.3124,-.4912,2.0374;.7708,2.2128,.3945;-.1625,2.4784,.307;-1.9707,1.0085,1.8998;1.1863,2.2243,-.5117;1.9381,1.9413,-1.9462;2.7426,1.4398,-1.692;-2.931,-1.8011,.6479;-3.5131,-2.558,.7363;-2.0437,2.2478,.4332;-2.6497,2.9895,.392;-2.3319,1.597,-.2571;3.9253,.316,-1.0111;4.2962,.6379,-.1872;3.3938,-.4517,-.7641;-2.6821,.3159,-1.2603;-2.9921,-.4191,-.7078;-1.8237,.0179,-1.5808; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084024/Gau-27795.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084024/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF8/op #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/ CONF8 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 4 5 5 6 7 8 9 10 10 12 12 13 14 15 16 17 18 18 20 20 22 23 23 26 26 2 3 4 5 9 6 7 12 10 16 18 11 14 13 15 20 20 16 17 23 19 27 21 22 26 24 25 27 28 1.3856 1.404 1.3989 1.4958 1.8352 1.0841 1.015 1.3603 1.575 0.9603 0.9702 0.968 0.9731 0.9743 0.997 1.8995 1.9215 1.6441 0.9814 1.7679 0.9589 1.9368 0.9586 0.9915 1.6644 0.9591 0.9658 0.9703 0.9635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 4 7 7 11 6 6 13 12 10 8 8 15 9 9 19 13 13 13 14 14 21 17 17 24 22 22 27 18 1 1 1 1 1 1 4 5 5 5 9 10 10 10 12 12 12 13 14 16 16 16 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 27 3 4 5 4 5 5 9 6 7 7 18 11 14 14 13 15 15 20 20 15 17 17 19 27 27 14 21 22 21 22 22 24 25 25 27 28 28 26 109.5737 110.9221 108.6869 109.3593 110.2003 108.0813 124.5964 116.1945 116.1558 106.2347 160.4162 107.3111 101.8083 105.4237 104.3631 107.533 108.3232 155.4527 154.8162 107.1545 104.2828 103.6981 106.7445 101.2997 127.4902 95.2434 121.9541 108.7381 123.7666 96.8365 107.1136 112.1037 103.6288 105.0643 107.8778 104.5441 103.874 158.2684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 5 5 12 16 20 5 5 12 16 20 6 7 15 17 22 6 7 15 17 22 12 10 16 23 26 12 10 16 23 26 3 9 1 1 1 3 9 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.8826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 182.4908 169.7099 166.7802 171.5576 172.9929 192.5665 183.9106 181.9878 175.2692 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 2 3 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 4 4 7 11 6 15 6 6 13 13 12 12 12 10 10 10 8 8 15 15 9 19 13 13 14 14 21 21 22 28 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 9 9 10 10 12 12 12 12 12 12 13 13 13 14 14 14 16 16 16 16 18 18 20 20 20 20 20 20 26 26 4 4 4 5 5 5 5 5 5 9 10 10 10 10 12 12 12 12 18 18 14 14 13 13 16 16 16 16 20 20 20 20 20 20 23 23 23 23 27 27 26 26 26 26 26 26 27 27 9 9 9 6 7 6 7 6 7 18 11 14 11 14 13 15 13 15 19 27 20 20 20 20 8 17 8 17 14 21 22 13 21 22 24 25 24 25 26 26 27 28 27 28 27 28 18 18 -172.4669 -51.5037 68.478 86.7932 -147.1414 -33.292 92.7735 -152.7439 -26.6784 -29.3802 5.2821 -103.6033 131.6427 22.7572 95.1109 -18.7892 -33.2792 -147.1793 -165.9178 58.9891 29.7479 -82.1546 4.2046 118.5594 54.1538 -54.0614 -56.2719 -164.487 28.3882 164.037 -70.6653 -57.4055 168.1138 52.2221 -151.2165 -40.7369 -42.0636 68.4161 -40.1232 -161.6935 113.6381 5.0723 17.7079 -90.858 -110.1368 141.2973 -62.1798 48.3972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 560 372 955.1845376672 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= 1.58D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 29 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00239 0.00384 0.00507 0.00619 0.00685 0.00792 0.00816 0.01072 0.01505 0.01775 0.01826 0.02042 0.02330 0.02586 0.02861 0.02983 0.03673 0.03857 0.04212 0.04522 0.04601 0.04690 0.04962 0.05215 0.05468 0.05863 0.06023 0.06182 0.06496 0.06869 0.07114 0.07494 0.07871 0.08065 0.08337 0.08522 0.09510 0.09939 0.10133 0.10670 0.11027 0.11126 0.11330 0.13048 0.13471 0.14503 0.15840 0.16061 0.16507 0.18193 0.18706 0.19569 0.20841 0.23117 0.27943 0.34217 0.37001 0.38888 0.41422 0.43471 0.46548 0.47020 0.48560 0.49902 0.50783 0.51402 0.52167 0.52547 0.53948 0.54645 0.54921 0.55652 0.55701 0.55752 0.56115 0.58799 4.35419 -9.67777669e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A48 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 2.62546 2.68684 2.65648 2.83152 3.41291 2.00643 1.91469 2.69173 3.00484 1.82331 1.84230 1.83755 1.84312 1.84338 1.87491 3.59660 3.62500 3.22465 1.85094 3.43473 1.81831 3.68032 1.81813 1.87699 3.20106 1.81667 1.83427 1.83745 1.83302 1.91334 1.95142 1.90362 1.91104 1.90584 1.87783 2.23231 2.01338 2.00086 1.84247 2.71788 1.89094 1.82054 1.84936 1.84697 1.85956 1.88498 2.71607 2.68196 1.83059 1.80850 1.85885 1.87022 1.78388 2.23566 1.67379 2.12743 1.84989 2.21817 1.64067 1.87433 2.21419 1.84594 1.85812 1.94814 1.86416 1.81105 2.71550 3.11355 3.19884 2.88923 2.82239 2.91401 3.01644 3.34923 3.19419 3.10617 3.04625 -2.99512 -0.87110 1.19826 1.52180 -2.61528 -0.56875 1.57736 -2.64145 -0.49534 -0.42822 0.08483 -1.85096 2.24986 0.31406 1.70150 -0.28619 -0.48447 -2.47216 -2.97467 0.92317 0.54394 -1.45014 -0.00023 1.98570 0.83941 -1.03210 -1.08560 -2.95711 0.51807 2.98102 -1.15555 -0.97254 2.90079 0.88712 -2.89563 -0.77821 -1.04077 1.07664 -0.75326 -2.91013 2.05388 0.13364 0.38963 -1.53061 -1.88097 2.48198 -1.18461 0.81671 -0.00000 0.00004 -0.00004 -0.00004 0.00001 -0.00005 0.00000 -0.00005 -0.00001 -0.00000 -0.00003 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00003 -0.00004 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00003 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00003 -0.00003 -0.00002 -0.00006 0.00001 0.00002 -0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00005 -0.00011 -0.00001 0.00007 0.00004 -0.00005 -0.00007 0.00002 -0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00005 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00003 0.00003 0.00008 0.00003 0.00008 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00000 0.00011 -0.00007 0.00003 -0.00012 0.00023 0.00007 -0.00009 0.00008 0.00040 -0.00000 0.00000 -0.00001 -0.00005 0.00002 0.00002 0.00023 0.00054 0.00007 -0.00001 0.00018 -0.00000 0.00007 -0.00001 0.00005 -0.00051 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00009 -0.00005 0.00000 0.00007 0.00008 -0.00003 -0.00005 -0.00005 -0.00002 -0.00015 -0.00003 -0.00011 0.00005 0.00026 0.00007 -0.00015 -0.00025 0.00018 0.00001 0.00005 0.00007 0.00002 -0.00006 -0.00013 0.00001 -0.00006 0.00020 0.00010 -0.00028 0.00001 0.00025 0.00010 0.00002 -0.00000 0.00012 -0.00000 0.00010 -0.00012 0.00001 0.00002 -0.00001 0.00011 0.00001 0.00003 -0.00008 -0.00035 0.00029 0.00017 0.00010 0.00024 0.00008 -0.00003 0.00007 -0.00004 -0.00001 -0.00013 -0.00091 0.00028 0.00028 0.00016 0.00016 -0.00039 -0.00036 -0.00025 -0.00022 0.00064 0.00083 -0.00008 -0.00002 0.00066 0.00080 0.00038 0.00029 0.00009 0.00001 -0.00069 -0.00058 -0.00043 0.00006 0.00004 0.00023 -0.00073 -0.00031 -0.00071 -0.00029 0.00013 0.00027 -0.00014 -0.00022 -0.00013 -0.00021 -0.00017 -0.00025 -0.00023 -0.00010 -0.00006 0.00008 -0.00008 -0.00001 -0.00001 -0.00000 0.00002 -0.00018 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 -0.00002 -0.00002 -0.00009 -0.00011 -0.00010 0.00000 -0.00022 -0.00001 -0.00011 -0.00001 -0.00004 0.00014 -0.00000 -0.00002 -0.00001 -0.00002 -0.00002 0.00004 0.00006 -0.00002 -0.00003 -0.00004 -0.00010 0.00006 0.00001 0.00002 0.00006 -0.00005 -0.00001 0.00001 -0.00009 0.00011 0.00006 0.00003 0.00002 0.00006 0.00002 -0.00001 0.00001 -0.00011 -0.00001 0.00003 0.00002 -0.00000 -0.00008 0.00001 0.00004 -0.00026 -0.00005 -0.00001 0.00001 -0.00001 0.00002 0.00009 -0.00002 -0.00001 0.00001 0.00027 -0.00028 0.00015 0.00014 -0.00011 -0.00007 -0.00004 0.00007 0.00006 -0.00001 -0.00012 -0.00002 -0.00012 -0.00002 -0.00005 0.00004 -0.00007 -0.00017 -0.00014 -0.00012 -0.00009 0.00012 0.00003 0.00001 -0.00008 -0.00010 -0.00003 0.00011 0.00016 -0.00003 0.00008 0.00019 0.00015 0.00022 0.00018 -0.00005 -0.00012 -0.00007 -0.00001 0.00001 -0.00001 -0.00008 -0.00027 0.00002 -0.00016 -0.00002 0.00009 0.00001 0.00003 -0.00000 0.00002 0.00008 0.00010 -0.00015 -0.00014 0.00005 0.00001 -0.00005 -0.00013 0.00023 0.00006 -0.00007 -0.00010 0.00038 -0.00001 -0.00003 -0.00002 -0.00004 -0.00000 -0.00000 0.00014 0.00042 -0.00003 -0.00001 -0.00004 -0.00001 -0.00004 -0.00002 0.00001 -0.00038 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00005 0.00001 -0.00002 0.00005 0.00004 -0.00013 0.00002 -0.00004 0.00000 -0.00009 -0.00008 -0.00012 0.00007 0.00018 0.00019 -0.00008 -0.00022 0.00020 0.00007 0.00007 0.00006 0.00003 -0.00016 -0.00014 0.00004 -0.00005 0.00020 0.00002 -0.00027 0.00005 -0.00001 0.00006 0.00001 0.00001 0.00011 0.00002 0.00019 -0.00014 0.00000 0.00003 0.00026 -0.00017 0.00016 0.00016 -0.00019 -0.00042 0.00026 0.00024 0.00016 0.00023 -0.00003 -0.00005 -0.00004 -0.00006 -0.00007 -0.00008 -0.00098 0.00011 0.00013 0.00005 0.00007 -0.00027 -0.00033 -0.00025 -0.00030 0.00054 0.00080 0.00003 0.00014 0.00062 0.00088 0.00057 0.00044 0.00032 0.00019 -0.00074 -0.00071 -0.00049 0.00005 0.00006 0.00022 -0.00082 -0.00058 -0.00068 -0.00045 0.00011 0.00036 -0.00013 -0.00019 -0.00013 -0.00019 -0.00009 -0.00014 -0.00038 -0.00024 2.62551 2.68685 2.65644 2.83139 3.41314 2.00650 1.91462 2.69162 3.00522 1.82330 1.84227 1.83752 1.84308 1.84338 1.87491 3.59674 3.62543 3.22462 1.85093 3.43469 1.81830 3.68027 1.81811 1.87700 3.20069 1.81666 1.83424 1.83744 1.83300 1.91332 1.95137 1.90363 1.91102 1.90588 1.87787 2.23218 2.01339 2.00082 1.84247 2.71779 1.89086 1.82042 1.84942 1.84715 1.85975 1.88490 2.71585 2.68216 1.83066 1.80857 1.85891 1.87024 1.78372 2.23552 1.67383 2.12738 1.85008 2.21819 1.64040 1.87437 2.21418 1.84600 1.85812 1.94815 1.86426 1.81107 2.71569 3.11341 3.19884 2.88926 2.82265 2.91384 3.01660 3.34939 3.19400 3.10575 3.04650 -2.99488 -0.87094 1.19848 1.52176 -2.61533 -0.56880 1.57730 -2.64152 -0.49542 -0.42921 0.08494 -1.85083 2.24990 0.31413 1.70122 -0.28652 -0.48472 -2.47246 -2.97413 0.92398 0.54397 -1.45000 0.00039 1.98658 0.83998 -1.03166 -1.08528 -2.95692 0.51733 2.98031 -1.15604 -0.97249 2.90085 0.88734 -2.89644 -0.77879 -1.04146 1.07619 -0.75314 -2.90977 2.05375 0.13346 0.38949 -1.53080 -1.88106 2.48183 -1.18499 0.81647 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000025 0.001591 0.000386 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.668320e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 4 5 5 6 7 8 9 10 10 12 12 13 14 15 16 17 18 18 20 20 22 23 23 26 26 2 3 4 5 9 6 7 12 10 16 18 11 14 13 15 20 20 16 17 23 19 27 21 22 26 24 25 27 28 1.3893 1.4218 1.4058 1.4984 1.806 1.0618 1.0132 1.4244 1.5901 0.9649 0.9749 0.9724 0.9753 0.9755 0.9922 1.9032 1.9183 1.7064 0.9795 1.8176 0.9622 1.9475 0.9621 0.9933 1.6939 0.9613 0.9707 0.9723 0.97 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 4 7 7 11 6 6 13 12 10 8 8 15 9 9 19 13 13 13 14 14 21 17 17 24 22 22 27 18 1 1 1 1 1 1 4 5 5 5 9 10 10 10 12 12 12 13 14 16 16 16 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 27 3 4 5 4 5 5 9 6 7 7 18 11 14 14 13 15 15 20 20 15 17 17 19 27 27 14 21 22 21 22 22 24 25 25 27 28 28 26 109.6264 111.8083 109.0693 109.4947 109.1965 107.5916 127.9019 115.358 114.6408 105.5658 155.723 108.343 104.3094 105.9605 105.8235 106.545 108.0015 155.6196 153.6649 104.8849 103.6193 106.5045 107.1555 102.209 128.0941 95.9011 121.8926 105.9906 127.0917 94.0037 107.3911 126.8637 105.7645 106.4622 111.6201 106.8083 103.7657 155.5869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 A40 A41 A42 A43 A44 A45 A46 A47 5 5 12 16 20 5 5 12 16 6 7 15 17 22 6 7 15 17 12 10 16 23 26 12 10 16 23 3 9 1 1 1 3 9 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 178.3931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 183.2802 165.5409 161.7112 166.9606 172.8294 191.8965 183.0138 177.9705 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 2 3 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 4 4 7 11 6 15 6 6 13 13 12 12 12 10 10 10 8 8 15 15 9 19 13 13 14 14 21 21 22 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 9 9 10 10 12 12 12 12 12 12 13 13 13 14 14 14 16 16 16 16 18 18 20 20 20 20 20 20 26 4 4 4 5 5 5 5 5 5 9 10 10 10 10 12 12 12 12 18 18 14 14 13 13 16 16 16 16 20 20 20 20 20 20 23 23 23 23 27 27 26 26 26 26 26 26 27 9 9 9 6 7 6 7 6 7 18 11 14 11 14 13 15 13 15 19 27 20 20 20 20 8 17 8 17 14 21 22 13 21 22 24 25 24 25 26 26 27 28 27 28 27 28 18 -171.6076 -49.9102 68.655 87.1925 -149.8443 -32.5872 90.376 -151.344 -28.3808 -24.5355 4.8607 -106.0524 128.9073 17.9942 97.4886 -16.3973 -27.7583 -141.6443 -170.4358 52.8938 31.1654 -83.0868 -0.0133 113.7722 48.0946 -59.1349 -62.2002 -169.4297 29.6832 170.7997 -66.2079 -55.7223 166.2032 50.8282 -165.9071 -44.5882 -59.6319 61.687 -43.1585 -166.738 117.6786 7.6571 22.324 -87.6975 -107.7716 142.2069 -67.8732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 1 Grimme-D3(BJ) -0.0307099960 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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-941.0969 -572.5698 -94.5202 181.5911 75.0870 -22.7835 5.9180 -5.5974 -449.5303 -443.5873 -278.1986 -45.3361 10.8615 -8.5848 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:.6391,-1.1052,.0811;1.9684,-1.4884,-.0464;.1883,-.5316,-1.1393;-.1867,-2.1904,.4226;.5256,-.0878,1.1752;.6785,.9196,.877;-.3598,-.0942,1.6678;1.2828,1.1564,-2.2818;-1.9909,-2.2326,.4927;-1.8129,.1644,2.2595;-2.4159,-.5048,1.8934;.712,2.2823,.4634;-.2199,2.5608,.3896;-2.0854,1.0145,1.8667;1.1079,2.2918,-.4463;1.8246,1.8771,-1.9383;2.6772,1.444,-1.7266;-2.8857,-1.8569,.5857;-3.4977,-2.5959,.6576;-2.108,2.3382,.4785;-2.712,3.0825,.3963;-2.3406,1.687,-.2345;3.8962,.2397,-1.1206;4.6427,.4164,-.5412;3.3816,-.4669,-.6986;-2.4992,.3232,-1.2267;-2.8738,-.4314,-.7412;-1.601,.0319,-1.4488; 0.000000 1.389334 0.000000 1.421815 2.297565 0.000000 1.405750 2.314630 2.309050 0.000000 1.498375 2.352793 2.380689 2.344027 0.000000 2.176040 2.883582 2.532166 3.259950 1.061758 0.000000 2.130177 3.209814 2.893340 2.444266 1.013209 1.652660 0.000000 3.333515 3.530116 2.313560 4.546871 3.751299 3.224752 4.456575 0.000000 2.890876 4.064588 3.210222 1.806034 3.376184 4.148506 2.934996 5.468082 0.000000 3.517021 4.727260 4.005078 3.400473 2.589926 2.947679 1.590091 5.584834 2.983062 0.000000 3.602461 4.894122 3.997417 3.158053 3.056479 3.554944 2.108817 5.819942 2.264418 0.972387 0.000000 3.409788 4.007015 3.280379 4.562228 2.481692 1.424400 2.871721 3.021507 5.262193 3.753203 4.426812 0.000000 3.777963 4.623302 3.473796 4.751428 2.861532 1.933446 2.949971 3.371478 5.111156 3.431769 4.059800 0.975475 0.000000 3.886420 5.133963 4.073789 3.995171 2.917259 2.937269 2.060655 5.345498 3.527101 0.975337 1.555119 3.376650 2.837743 0.000000 3.469506 3.897424 3.049149 4.745583 2.937835 1.954017 3.509435 2.165330 5.563625 4.514190 5.070698 0.992159 1.591895 4.144639 0.000000 3.791797 3.863467 3.019588 5.115061 3.904174 3.186896 4.654208 0.964856 6.112084 5.812616 6.191723 2.677770 3.172837 5.523602 1.706411 0.000000 3.730978 3.453125 3.231527 5.101947 3.923844 3.323930 4.807429 1.528194 6.343019 6.139011 6.545382 3.059577 3.757549 5.981516 2.195645 0.979474 0.000000 3.639172 4.908957 3.765780 2.724372 3.887675 4.527429 3.264702 5.888832 0.974902 2.835147 1.938751 5.485543 5.163437 3.244452 5.850200 6.519219 6.869383 0.000000 4.434805 5.621485 4.590917 3.344006 4.769206 5.463333 4.138307 6.750749 1.558741 3.608834 2.658916 6.446392 6.116160 4.060975 6.805810 7.421153 7.754662 0.962209 0.000000 4.422847 5.615645 4.015704 4.919596 3.647860 3.152107 3.222895 4.529156 4.572324 2.825704 3.190540 2.820614 1.903237 1.918270 3.346514 4.638872 5.344206 4.267926 5.129189 0.000000 5.372778 6.557132 4.881791 5.846502 4.597850 4.050310 4.152251 5.180810 5.364712 3.577113 3.898493 3.516965 2.546142 2.613721 3.990845 5.242591 6.019614 4.946132 5.738482 0.962111 0.000000 4.095673 5.355938 3.483671 4.483854 3.654095 3.307467 3.273351 4.195452 4.001781 2.969323 3.055744 3.187472 2.377061 2.220899 3.507494 4.504242 5.240616 3.678172 4.525228 0.993261 1.575908 0.000000 3.723170 2.802940 3.787389 4.995730 4.091393 3.847947 5.099089 3.003136 6.585847 6.635139 7.034324 4.101319 4.960997 6.730840 3.527182 2.764327 1.817581 7.300799 8.116226 6.558363 7.352038 6.463615 0.000000 4.327994 3.320322 4.593298 5.572020 4.488970 4.240198 5.492294 3.855682 7.217387 7.041440 7.523272 4.465541 5.395378 7.170951 4.002650 3.468042 2.514809 7.944448 8.762263 7.092611 7.879048 7.104580 0.961343 0.000000 2.921798 1.861678 3.224278 4.118323 3.436804 3.422220 4.442610 3.089769 5.779351 6.010940 6.350656 4.004346 4.829305 6.217956 3.583819 3.074980 2.281316 6.546802 7.327838 6.276138 7.136507 6.131751 0.970654 1.547648 0.000000 3.687755 4.963344 2.821502 3.792896 3.884270 3.857342 3.623435 4.013822 3.122011 3.556645 3.229136 4.123861 3.579713 3.196577 4.182701 4.649328 5.319902 2.861302 3.615080 2.668485 3.208309 1.693930 6.396874 7.175330 5.957123 0.000000 3.670199 5.004699 3.089432 3.415971 3.917467 4.130706 3.498167 4.708642 2.355079 3.238014 2.675082 4.655435 4.156334 3.084387 4.832803 5.370007 5.941512 1.947539 2.651609 3.121669 3.697020 2.242446 6.813770 7.566780 6.255646 0.972337 0.000000 2.941366 4.125416 1.901299 3.231268 3.379670 3.375422 3.357001 3.205407 3.008230 3.716659 3.481654 3.751077 3.417935 3.491737 3.667392 3.921635 4.513806 3.058931 3.865187 3.047980 3.734273 2.181868 5.510974 6.321045 5.063442 0.969991 1.528128 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:-.4539,-1.2713,-.0946;-1.6953,-1.8641,-.2892;-.4751,-.4996,1.0994;.5747,-2.2264,-.0177;-.1526,-.3738,-1.256;-.5227,.6179,-1.1723;.8328,-.2789,-1.472;-2.0808,1.0851,1.6121;2.3039,-1.961,.4308;2.3481,.1634,-1.6629;2.8964,-.347,-1.0428;-.8628,1.9904,-1.0007;-.0433,2.4333,-.7113;2.372,1.0854,-1.3455;-1.513,2.0289,-.2522;-2.5851,1.6591,1.0229;-3.2672,1.0638,.6491;3.1257,-1.4475,.5368;3.8244,-2.0719,.7553;1.795,2.5347,-.2291;2.2399,3.3774,-.0961;1.8863,2.0148,.6123;-4.0719,-.3927,-.0821;-4.6246,-.4122,-.8684;-3.3635,-1.0401,-.2276;1.9192,.8146,1.8073;2.5211,.0889,1.5697;1.0437,.397,1.8095; 0.7398370 0.4549667 0.3638647 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= 1.53D-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 1.64400640e+00 4.42118005e-01 1.30584060e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 0.001976588 -0.000265254 0.003498408 0.007984795 0.000031166 -0.001356317 -0.004443851 0.006398084 -0.006344246 -0.006929136 -0.004221683 0.003375639 -0.000398053 0.001310453 0.002179566 -0.001056897 -0.003990096 0.000284798 0.003116015 -0.001024510 -0.002346883 -0.002195816 -0.002543302 -0.002382051 0.005045743 -0.002616373 -0.000683167 0.001040399 -0.000148161 0.001545960 -0.003027648 -0.001996461 -0.000856456 0.001068877 0.002491362 0.000514971 -0.001589962 0.000992242 -0.000157650 -0.001158355 0.002343781 -0.000935531 -0.000757465 0.001184280 -0.000100743 0.000429229 0.002663963 0.000736270 0.001814271 -0.000798453 -0.000832273 -0.000151372 0.005234495 0.000430756 -0.002408630 -0.002500498 0.000345830 0.003864125 -0.000526198 0.003265516 -0.002139205 0.002960568 -0.000239614 -0.001748388 -0.000529517 -0.001878907 -0.000073564 0.002630761 -0.003027801 0.002692079 0.000663959 0.003018359 -0.003253313 -0.004981958 0.001921375 -0.001285368 0.002466906 0.000321875 -0.001389229 -0.002964349 0.001547006 0.004974130 -0.002265210 -0.001844690 0.007984795 0.002700386 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.513423612267 -936.513424483319 -0.000000871052 -936.513424484656 -0.000000001337 -936.513424494569 -0.000000009913 -936.513424494961 -0.000000000392 -936.513424494959 0.000000000002 -936.513424495 6 9.336430522673e+02 -4.137220935396e+03 1.308790885377e+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) PT19323S Fri May 5 10:30:12 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 1.015818 -0.359281 -0.418413 -0.425234 -0.922213 0.496672 0.516764 0.255497 0.294297 -0.617681 0.327955 -0.725172 0.368754 0.335387 0.449616 -0.634420 0.396798 -0.670400 0.325780 -0.763149 0.317330 0.406050 -0.575441 0.260500 0.300436 -0.560218 0.336916 0.267051 -0.00000 -24.66710 -24.66504 -24.65926 -19.17332 -19.17305 -19.15670 -19.14745 -19.14302 -19.13981 -19.13945 -19.12802 -6.88439 -1.22178 -1.18025 -1.17583 -1.07680 -1.06265 -1.04880 -1.03718 -1.03303 -1.02966 -1.02500 -1.01190 -0.61129 -0.59241 -0.58832 -0.57434 -0.56158 -0.55793 -0.55581 -0.55470 -0.54336 -0.53320 -0.52125 -0.51633 -0.46040 -0.45375 -0.44415 -0.43693 -0.43499 -0.42953 -0.41944 -0.41651 -0.41083 -0.40660 -0.39631 -0.38867 -0.38215 -0.37989 -0.36653 -0.35507 -0.34479 -0.34191 -0.33827 -0.33526 -0.32014 -0.02277 -0.00090 0.01085 0.02915 0.04680 0.05125 0.06556 0.07841 0.08641 0.09035 0.09927 0.10737 0.12476 0.12999 0.13383 0.13956 0.14303 0.14569 0.15378 0.15635 0.15928 0.16494 0.17280 0.18057 0.18668 0.19378 0.19790 0.20449 0.20621 0.20908 0.21650 0.22162 0.22497 0.23202 0.23277 0.23727 0.24582 0.25144 0.25217 0.26187 0.26464 0.26947 0.27974 0.28160 0.28297 0.29493 0.29816 0.30311 0.31011 0.32211 0.32801 0.34195 0.34881 0.35456 0.37034 0.37096 0.37739 0.38799 0.40750 0.41283 0.42720 0.43972 0.44879 0.46825 0.48541 0.49523 0.49948 0.50839 0.52073 0.52242 0.53126 0.53394 0.54951 0.55759 0.56748 0.58016 0.58291 0.58971 0.60879 0.60989 0.62481 0.62887 0.64030 0.64921 0.66057 0.68031 0.68617 0.77927 0.90577 0.91985 0.92461 0.94133 0.95424 0.95463 0.96987 0.97112 0.98872 0.99469 1.00575 1.01108 1.01482 1.02072 1.02565 1.03982 1.04709 1.05405 1.05954 1.06630 1.07161 1.09326 1.11924 1.13174 1.13438 1.17792 1.22650 1.23908 1.24293 1.25803 1.27416 1.27899 1.29178 1.30236 1.31822 1.32433 1.33163 1.33733 1.34380 1.35397 1.36353 1.37052 1.38028 1.38544 1.39244 1.41593 1.42202 1.42985 1.43392 1.44863 1.46143 1.47451 1.48392 1.48853 1.50227 1.52078 1.53107 1.55243 1.55739 1.56593 1.57601 1.60718 1.61365 1.61959 1.64492 1.65860 1.68075 1.69802 1.71593 1.72984 1.73806 1.75206 1.76937 1.77674 1.80573 1.83315 1.85719 1.97752 1.99759 2.00582 2.01674 2.02454 2.04733 2.09635 2.11867 2.14649 2.17964 2.19087 2.22308 2.22902 2.25083 2.26210 2.26580 2.31681 2.33337 2.34753 2.37015 2.39614 2.42077 2.43710 2.45860 2.46596 2.49199 2.59521 2.61466 2.63965 2.65863 2.66623 2.66721 2.70876 2.71752 2.77507 2.81994 2.82722 2.86515 2.89617 3.04191 3.06090 3.09284 3.10158 3.10674 3.10954 3.11492 3.12687 3.13605 3.14997 3.16266 3.16594 3.18203 3.19414 3.22354 3.28413 3.29171 3.29866 3.30486 3.30998 3.33770 3.34177 3.34352 3.45177 3.60966 3.64895 3.67717 3.69053 3.69818 3.71401 3.73000 3.77099 3.77881 3.79345 3.80198 3.81108 3.82542 3.84356 3.86712 3.87170 3.87734 3.88639 3.89783 3.90688 3.91566 3.92135 3.93588 3.94822 3.96020 4.07376 4.22542 4.23964 4.36300 4.64569 4.65882 4.95666 4.96477 4.97171 4.98456 5.00836 5.02085 5.06565 5.12016 5.33122 5.36027 5.36796 5.39465 5.40976 5.42165 5.43340 5.54551 5.61641 5.61848 5.62538 5.64242 5.64718 5.65696 5.69116 5.77485 6.31837 6.32489 6.38485 6.41530 6.42465 6.46785 6.51474 6.62428 6.70579 14.55412 49.86917 49.87443 49.88146 49.88956 49.91031 49.91647 49.93127 49.96884 66.81724 66.84263 66.84916 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 1.010513 -0.331530 -0.429941 -0.414969 -0.892510 0.495971 0.512750 0.249054 0.296481 -0.617307 0.330025 -0.706777 0.361731 0.328429 0.418945 -0.600405 0.376502 -0.676012 0.329495 -0.744517 0.320195 0.393399 -0.605185 0.274945 0.293290 -0.560845 0.327543 0.260729 -0.00000 1.51920970e+00 1.13258529e-01 7.16171765e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8614 0.2879 0.1820 3.8764 -59.9747 -71.3655 -82.1356 0.5202 9.5428 -2.2652 11.1839 -0.2069 -10.9770 0.5202 9.5428 -2.2652 32.0584 17.2739 8.3690 59.6002 -33.2407 -21.9365 -17.4614 -13.9758 4.3239 -11.2340 -1705.5837 -944.5892 -558.0660 -54.7766 238.6204 72.7449 -18.1359 6.0579 -9.4330 -421.0613 -447.9190 -281.2652 -33.9196 25.0615 -1.0249 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5134245 6.968E-9 1.637E-5 10.4840914,0.5109319,-10.9950234,2.1010182,0.8692414,0.7086431 C01 [X(B1F3H16O8)] -1.4733504 -0.1046357 0.3797953 0.000014484 -0.000052295 0.000050124 0.000009349 0.000036457 0.000002247 -0.000021147 0.000019802 -0.000025996 0.000034532 0.000030534 -0.000009444 -0.000002346 -0.000002263 -0.000036955 -0.000007407 0.000005452 0.000015958 -0.000006173 -0.000006833 0.000006989 -0.000000573 0.000006658 -0.000001749 -0.000035076 0.000019539 0.000001057 -0.000024187 -0.000000189 -0.000004434 0.000015697 0.000000439 0.000004058 -0.000005829 -0.000025605 -0.000007457 0.000017838 -0.000007296 -0.000009612 0.000011955 -0.000010044 0.000001967 -0.000004531 0.000012118 0.000014795 0.000003084 0.000006582 0.000003473 0.000000272 -0.000002470 -0.000003221 0.000020762 -0.000024409 -0.000005282 0.000002932 0.000005469 -0.000003239 -0.000013943 0.000014312 -0.000025931 0.000002219 -0.000006535 0.000007420 0.000004069 0.000007594 0.000025628 -0.000020328 -0.000019325 0.000015447 -0.000004257 0.000002204 -0.000004167 -0.000003631 -0.000008856 -0.000019300 0.000017426 -0.000016848 0.000004379 0.000005504 0.000012538 0.000010069 -0.000010696 0.000003272 -0.000006824 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:.6391,-1.1052,.0811;1.9684,-1.4884,-.0464;.1883,-.5316,-1.1393;-.1867,-2.1904,.4226;.5256,-.0878,1.1752;.6785,.9196,.877;-.3598,-.0942,1.6678;1.2828,1.1564,-2.2818;-1.9909,-2.2326,.4927;-1.8129,.1644,2.2595;-2.4159,-.5048,1.8934;.712,2.2823,.4634;-.2199,2.5608,.3896;-2.0854,1.0145,1.8667;1.1079,2.2918,-.4463;1.8246,1.8771,-1.9383;2.6772,1.444,-1.7266;-2.8857,-1.8569,.5857;-3.4977,-2.5959,.6576;-2.108,2.3382,.4785;-2.712,3.0825,.3963;-2.3406,1.687,-.2345;3.8962,.2397,-1.1206;4.6427,.4164,-.5412;3.3816,-.4669,-.6986;-2.4992,.3232,-1.2267;-2.8738,-.4314,-.7412;-1.601,.0319,-1.4488; Gaussian 16 GINC-CIBELES2-057 LAMSABHI Optimization 8h2O-BF3/ CONF8 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:.6391,-1.1052,.0811;1.9684,-1.4884,-.0464;.1883,-.5316,-1.1393;-.1867,-2.1904,.4226;.5256,-.0878,1.1752;.6785,.9196,.877;-.3598,-.0942,1.6678;1.2828,1.1564,-2.2818;-1.9909,-2.2326,.4927;-1.8129,.1644,2.2595;-2.4159,-.5048,1.8934;.712,2.2823,.4634;-.2199,2.5608,.3896;-2.0854,1.0145,1.8667;1.1079,2.2918,-.4463;1.8246,1.8771,-1.9383;2.6772,1.444,-1.7266;-2.8857,-1.8569,.5857;-3.4977,-2.5959,.6576;-2.108,2.3382,.4785;-2.712,3.0825,.3963;-2.3406,1.687,-.2345;3.8962,.2397,-1.1206;4.6427,.4164,-.5412;3.3816,-.4669,-.6986;-2.4992,.3232,-1.2267;-2.8738,-.4314,-.7412;-1.601,.0319,-1.4488; Optimization 8h2O-BF3/ CONF8 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/CONF8/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 4 5 5 6 7 8 9 10 10 12 12 13 14 15 16 17 18 18 20 20 22 23 23 26 26 2 3 4 5 9 6 7 12 10 16 18 11 14 13 15 20 20 16 17 23 19 27 21 22 26 24 25 27 28 1.3893 1.4218 1.4058 1.4984 1.806 1.0618 1.0132 1.4244 1.5901 0.9649 0.9749 0.9724 0.9753 0.9755 0.9922 1.9032 1.9183 1.7064 0.9795 1.8176 0.9622 1.9475 0.9621 0.9933 1.6939 0.9613 0.9707 0.9723 0.97 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 4 7 7 11 6 6 13 12 10 8 8 15 9 9 19 13 13 13 14 14 21 17 17 24 22 22 27 18 1 1 1 1 1 1 4 5 5 5 9 10 10 10 12 12 12 13 14 16 16 16 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 27 3 4 5 4 5 5 9 6 7 7 18 11 14 14 13 15 15 20 20 15 17 17 19 27 27 14 21 22 21 22 22 24 25 25 27 28 28 26 109.6264 111.8083 109.0693 109.4947 109.1965 107.5916 127.9019 115.358 114.6408 105.5658 155.723 108.343 104.3094 105.9605 105.8235 106.545 108.0015 155.6196 153.6649 104.8849 103.6193 106.5045 107.1555 102.209 128.0941 95.9011 121.8926 105.9906 127.0917 94.0037 107.3911 126.8637 105.7645 106.4622 111.6201 106.8083 103.7657 155.5869 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 5 5 12 16 20 5 5 12 16 20 6 7 15 17 22 6 7 15 17 22 12 10 16 23 26 12 10 16 23 26 3 9 1 1 1 3 9 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.3931 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.2802 165.5409 161.7112 166.9606 172.8294 191.8965 183.0138 177.9705 174.537 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 2 3 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 4 4 7 11 6 15 6 6 13 13 12 12 12 10 10 10 8 8 15 15 9 19 13 13 14 14 21 21 22 28 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 9 9 10 10 12 12 12 12 12 12 13 13 13 14 14 14 16 16 16 16 18 18 20 20 20 20 20 20 26 26 4 4 4 5 5 5 5 5 5 9 10 10 10 10 12 12 12 12 18 18 14 14 13 13 16 16 16 16 20 20 20 20 20 20 23 23 23 23 27 27 26 26 26 26 26 26 27 27 9 9 9 6 7 6 7 6 7 18 11 14 11 14 13 15 13 15 19 27 20 20 20 20 8 17 8 17 14 21 22 13 21 22 24 25 24 25 26 26 27 28 27 28 27 28 18 18 -171.6076 -49.9102 68.655 87.1925 -149.8443 -32.5872 90.376 -151.344 -28.3808 -24.5355 4.8607 -106.0524 128.9073 17.9942 97.4886 -16.3973 -27.7583 -141.6443 -170.4358 52.8938 31.1654 -83.0868 -0.0133 113.7722 48.0946 -59.1349 -62.2002 -169.4297 29.6832 170.7997 -66.2079 -55.7223 166.2032 50.8282 -165.9071 -44.5882 -59.6319 61.687 -43.1585 -166.738 117.6786 7.6571 22.324 -87.6975 -107.7716 142.2069 -67.8732 46.7942 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00046 0.00070 0.00076 0.00092 0.00116 0.00196 0.00264 0.00395 0.00415 0.00473 0.00527 0.00580 0.00749 0.00778 0.00854 0.00890 0.01031 0.01092 0.01126 0.01262 0.01361 0.01465 0.01601 0.01646 0.01709 0.01853 0.01926 0.02170 0.02225 0.02344 0.02466 0.02545 0.02691 0.02885 0.03081 0.03255 0.03819 0.03866 0.04105 0.04755 0.05499 0.05704 0.05960 0.06494 0.06865 0.07156 0.08058 0.08149 0.08769 0.09205 0.09454 0.10289 0.11958 0.13887 0.16991 0.17532 0.23200 0.26337 0.27380 0.28937 0.34688 0.36166 0.39171 0.43370 0.44014 0.47091 0.48206 0.48264 0.48729 0.49348 0.49970 0.50043 0.50516 0.52960 0.53993 0.54082 0.54317 1.07822 Angle between quadratic step and forces= 82.96 degrees. 1 2 3 0.00590084 0.00002713 0.00000000 0.00001592 0.00000063 0.00000063 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 A48 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 2.62546 2.68684 2.65648 2.83152 3.41291 2.00643 1.91469 2.69173 3.00484 1.82331 1.84230 1.83755 1.84312 1.84338 1.87491 3.59660 3.62500 3.22465 1.85094 3.43473 1.81831 3.68032 1.81813 1.87699 3.20106 1.81667 1.83427 1.83745 1.83302 1.91334 1.95142 1.90362 1.91104 1.90584 1.87783 2.23231 2.01338 2.00086 1.84247 2.71788 1.89094 1.82054 1.84936 1.84697 1.85956 1.88498 2.71607 2.68196 1.83059 1.80850 1.85885 1.87022 1.78388 2.23566 1.67379 2.12743 1.84989 2.21817 1.64067 1.87433 2.21419 1.84594 1.85812 1.94814 1.86416 1.81105 2.71550 3.11355 3.19884 2.88923 2.82239 2.91401 3.01644 3.34923 3.19419 3.10617 3.04625 -2.99512 -0.87110 1.19826 1.52180 -2.61528 -0.56875 1.57736 -2.64145 -0.49534 -0.42822 0.08483 -1.85096 2.24986 0.31406 1.70150 -0.28619 -0.48447 -2.47216 -2.97467 0.92317 0.54394 -1.45014 -0.00023 1.98570 0.83941 -1.03210 -1.08560 -2.95711 0.51807 2.98102 -1.15555 -0.97254 2.90079 0.88712 -2.89563 -0.77821 -1.04077 1.07664 -0.75326 -2.91013 2.05388 0.13364 0.38963 -1.53061 -1.88097 2.48198 -1.18461 0.81671 -0.00000 0.00004 -0.00004 -0.00004 0.00001 -0.00005 0.00000 -0.00005 -0.00001 -0.00000 -0.00003 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00003 -0.00004 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00003 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00003 -0.00003 -0.00002 -0.00006 0.00001 0.00002 -0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00005 -0.00011 -0.00001 0.00007 0.00004 -0.00005 -0.00007 0.00002 -0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00005 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00003 0.00003 0.00008 0.00003 0.00008 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -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 0.00000 0.00016 -0.00011 -0.00012 -0.00015 0.00064 0.00005 -0.00012 -0.00049 0.00065 -0.00014 -0.00007 -0.00004 -0.00005 -0.00004 -0.00005 0.00007 0.00098 -0.00029 0.00018 -0.00324 -0.00002 -0.00050 -0.00002 -0.00007 0.00012 -0.00002 0.00007 -0.00002 0.00002 0.00001 -0.00007 -0.00009 0.00016 -0.00003 0.00002 -0.00072 -0.00014 0.00017 0.00028 0.00022 -0.00023 -0.00011 0.00015 0.00019 0.00162 -0.00023 0.00005 0.00028 0.00253 -0.00010 0.00114 0.00003 0.00005 0.00007 -0.00004 0.00098 -0.00051 -0.00022 -0.00082 0.00011 -0.00028 0.00164 0.00006 -0.00001 0.00036 -0.00005 0.00025 0.00008 -0.00003 0.00247 0.00307 -0.00019 0.00008 0.00020 -0.00162 -0.00247 0.00017 0.00020 0.00027 0.00033 -0.00051 -0.00009 -0.00044 -0.00003 -0.00063 -0.00021 -0.00075 -0.00035 -0.00036 -0.00031 -0.00032 0.00107 0.00060 0.00068 0.00021 -0.00019 -0.00033 -0.00042 -0.00017 -0.00137 0.00046 0.00884 0.00743 0.00744 0.00603 0.00075 0.00129 0.00169 0.00079 -0.00051 0.00016 -0.01561 -0.01233 -0.01232 -0.00903 0.00216 0.00200 0.00018 0.00010 0.00035 0.00027 0.00101 0.00093 -0.00257 -0.00219 0.00016 -0.00011 -0.00012 -0.00015 0.00064 0.00005 -0.00012 -0.00049 0.00065 -0.00014 -0.00007 -0.00004 -0.00005 -0.00004 -0.00005 0.00007 0.00098 -0.00029 0.00018 -0.00324 -0.00002 -0.00050 -0.00002 -0.00007 0.00012 -0.00002 0.00007 -0.00002 0.00002 0.00001 -0.00007 -0.00009 0.00016 -0.00003 0.00002 -0.00072 -0.00014 0.00017 0.00028 0.00022 -0.00023 -0.00011 0.00015 0.00019 0.00162 -0.00023 0.00005 0.00028 0.00253 -0.00010 0.00114 0.00003 0.00005 0.00007 -0.00004 0.00098 -0.00051 -0.00022 -0.00082 0.00011 -0.00028 0.00164 0.00005 -0.00001 0.00036 -0.00006 0.00025 0.00008 -0.00003 0.00247 0.00307 -0.00019 0.00008 0.00020 -0.00162 -0.00247 0.00017 0.00020 0.00027 0.00033 -0.00051 -0.00009 -0.00044 -0.00003 -0.00063 -0.00021 -0.00075 -0.00035 -0.00036 -0.00031 -0.00032 0.00107 0.00060 0.00068 0.00021 -0.00019 -0.00033 -0.00042 -0.00017 -0.00137 0.00046 0.00884 0.00743 0.00744 0.00603 0.00075 0.00129 0.00169 0.00079 -0.00051 0.00016 -0.01562 -0.01233 -0.01232 -0.00903 0.00216 0.00200 0.00018 0.00010 0.00035 0.00027 0.00101 0.00093 -0.00257 -0.00219 2.62562 2.68673 2.65636 2.83137 3.41355 2.00649 1.91457 2.69124 3.00548 1.82317 1.84222 1.83750 1.84307 1.84334 1.87486 3.59667 3.62598 3.22436 1.85112 3.43149 1.81829 3.67981 1.81810 1.87692 3.20118 1.81666 1.83434 1.83743 1.83304 1.91335 1.95135 1.90353 1.91120 1.90581 1.87785 2.23159 2.01323 2.00103 1.84275 2.71810 1.89071 1.82043 1.84951 1.84716 1.86118 1.88475 2.71613 2.68223 1.83311 1.80840 1.85999 1.87025 1.78393 2.23573 1.67375 2.12840 1.84937 2.21795 1.63985 1.87443 2.21391 1.84758 1.85817 1.94813 1.86452 1.81100 2.71576 3.11362 3.19881 2.89171 2.82546 2.91382 3.01652 3.34942 3.19257 3.10370 3.04641 -2.99492 -0.87083 1.19859 1.52129 -2.61537 -0.56920 1.57733 -2.64208 -0.49555 -0.42897 0.08448 -1.85133 2.24955 0.31374 1.70257 -0.28559 -0.48379 -2.47195 -2.97486 0.92284 0.54352 -1.45031 -0.00161 1.98616 0.84825 -1.02467 -1.07816 -2.95108 0.51882 2.98231 -1.15386 -0.97174 2.90029 0.88728 -2.91124 -0.79054 -1.05309 1.06761 -0.75110 -2.90812 2.05406 0.13374 0.38998 -1.53034 -1.87996 2.48290 -1.18718 0.81453 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000025 0.027932 0.005913 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.355702e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 958.3046126928 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) -0.0310394354 0.000000 1.389334 0.000000 1.421815 2.297565 0.000000 1.405750 2.314630 2.309050 0.000000 1.498375 2.352793 2.380689 2.344027 0.000000 2.176040 2.883582 2.532166 3.259950 1.061758 0.000000 2.130177 3.209814 2.893340 2.444266 1.013209 1.652660 0.000000 3.333515 3.530116 2.313560 4.546871 3.751299 3.224752 4.456575 0.000000 2.890876 4.064588 3.210222 1.806034 3.376184 4.148506 2.934996 5.468082 0.000000 3.517021 4.727260 4.005078 3.400473 2.589926 2.947679 1.590091 5.584834 2.983062 0.000000 3.602461 4.894122 3.997417 3.158053 3.056479 3.554944 2.108817 5.819942 2.264418 0.972387 0.000000 3.409788 4.007015 3.280379 4.562228 2.481692 1.424400 2.871721 3.021507 5.262193 3.753203 4.426812 0.000000 3.777963 4.623302 3.473796 4.751428 2.861532 1.933446 2.949971 3.371478 5.111156 3.431769 4.059800 0.975475 0.000000 3.886420 5.133963 4.073789 3.995171 2.917259 2.937269 2.060655 5.345498 3.527101 0.975337 1.555119 3.376650 2.837743 0.000000 3.469506 3.897424 3.049149 4.745583 2.937835 1.954017 3.509435 2.165330 5.563625 4.514190 5.070698 0.992159 1.591895 4.144639 0.000000 3.791797 3.863467 3.019588 5.115061 3.904174 3.186896 4.654208 0.964856 6.112084 5.812616 6.191723 2.677770 3.172837 5.523602 1.706411 0.000000 3.730978 3.453125 3.231527 5.101947 3.923844 3.323930 4.807429 1.528194 6.343019 6.139011 6.545382 3.059577 3.757549 5.981516 2.195645 0.979474 0.000000 3.639172 4.908957 3.765780 2.724372 3.887675 4.527429 3.264702 5.888832 0.974902 2.835147 1.938751 5.485543 5.163437 3.244452 5.850200 6.519219 6.869383 0.000000 4.434805 5.621485 4.590917 3.344006 4.769206 5.463333 4.138307 6.750749 1.558741 3.608834 2.658916 6.446392 6.116160 4.060975 6.805810 7.421153 7.754662 0.962209 0.000000 4.422847 5.615645 4.015704 4.919596 3.647860 3.152107 3.222895 4.529156 4.572324 2.825704 3.190540 2.820614 1.903237 1.918270 3.346514 4.638872 5.344206 4.267926 5.129189 0.000000 5.372778 6.557132 4.881791 5.846502 4.597850 4.050310 4.152251 5.180810 5.364712 3.577113 3.898493 3.516965 2.546142 2.613721 3.990845 5.242591 6.019614 4.946132 5.738482 0.962111 0.000000 4.095673 5.355938 3.483671 4.483854 3.654095 3.307467 3.273351 4.195452 4.001781 2.969323 3.055744 3.187472 2.377061 2.220899 3.507494 4.504242 5.240616 3.678172 4.525228 0.993261 1.575908 0.000000 3.723170 2.802940 3.787389 4.995730 4.091393 3.847947 5.099089 3.003136 6.585847 6.635139 7.034324 4.101319 4.960997 6.730840 3.527182 2.764327 1.817581 7.300799 8.116226 6.558363 7.352038 6.463615 0.000000 4.327994 3.320322 4.593298 5.572020 4.488970 4.240198 5.492294 3.855682 7.217387 7.041440 7.523272 4.465541 5.395378 7.170951 4.002650 3.468042 2.514809 7.944448 8.762263 7.092611 7.879048 7.104580 0.961343 0.000000 2.921798 1.861678 3.224278 4.118323 3.436804 3.422220 4.442610 3.089769 5.779351 6.010940 6.350656 4.004346 4.829305 6.217956 3.583819 3.074980 2.281316 6.546802 7.327838 6.276138 7.136507 6.131751 0.970654 1.547648 0.000000 3.687755 4.963344 2.821502 3.792896 3.884270 3.857342 3.623435 4.013822 3.122011 3.556645 3.229136 4.123861 3.579713 3.196577 4.182701 4.649328 5.319902 2.861302 3.615080 2.668485 3.208309 1.693930 6.396874 7.175330 5.957123 0.000000 3.670199 5.004699 3.089432 3.415971 3.917467 4.130706 3.498167 4.708642 2.355079 3.238014 2.675082 4.655435 4.156334 3.084387 4.832803 5.370007 5.941512 1.947539 2.651609 3.121669 3.697020 2.242446 6.813770 7.566780 6.255646 0.972337 0.000000 2.941366 4.125416 1.901299 3.231268 3.379670 3.375422 3.357001 3.205407 3.008230 3.716659 3.481654 3.751077 3.417935 3.491737 3.667392 3.921635 4.513806 3.058931 3.865187 3.047980 3.734273 2.181868 5.510974 6.321045 5.063442 0.969991 1.528128 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:-.4539,-1.2713,-.0946;-1.6953,-1.8641,-.2892;-.4751,-.4996,1.0994;.5747,-2.2264,-.0177;-.1526,-.3738,-1.256;-.5227,.6179,-1.1723;.8328,-.2789,-1.472;-2.0808,1.0851,1.6121;2.3039,-1.961,.4308;2.3481,.1634,-1.6629;2.8964,-.347,-1.0428;-.8628,1.9904,-1.0007;-.0433,2.4333,-.7113;2.372,1.0854,-1.3455;-1.513,2.0289,-.2522;-2.5851,1.6591,1.0229;-3.2672,1.0638,.6491;3.1257,-1.4475,.5368;3.8244,-2.0719,.7553;1.795,2.5347,-.2291;2.2399,3.3774,-.0961;1.8863,2.0148,.6123;-4.0719,-.3927,-.0821;-4.6246,-.4122,-.8684;-3.3635,-1.0401,-.2276;1.9192,.8146,1.8073;2.5211,.0889,1.5697;1.0437,.397,1.8095; 0.7398370 0.4549667 0.3638647 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= 1.53D-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 -936.513424494971 -936.513424495 1 9.336430502660e+02 -4.137220930491e+03 1.308790882472e+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 83.12% 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= 4.02D+01 1.04D+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= 2.63D+00 2.61D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 2.59D-02 1.93D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 9.56D-05 1.12D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 1.52D-07 3.25D-05. 64 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 1.29D-10 1.21D-06. 7 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 9.63D-14 2.64D-08. 1 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 7.24D-17 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 492 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 91.872 -0.649 84.864 0.279 -0.345 74.180 103.739 -0.924 101.131 1.574 -0.172 91.642 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7303.800S Fri May 5 10:45:26 2023 -24.66710 -24.66504 -24.65926 -19.17332 -19.17305 -19.15670 -19.14745 -19.14302 -19.13981 -19.13945 -19.12802 -6.88439 -1.22178 -1.18025 -1.17583 -1.07680 -1.06265 -1.04880 -1.03718 -1.03303 -1.02966 -1.02500 -1.01190 -0.61129 -0.59241 -0.58832 -0.57434 -0.56158 -0.55793 -0.55581 -0.55470 -0.54336 -0.53320 -0.52125 -0.51633 -0.46040 -0.45375 -0.44415 -0.43693 -0.43499 -0.42953 -0.41944 -0.41651 -0.41083 -0.40660 -0.39631 -0.38867 -0.38215 -0.37989 -0.36653 -0.35507 -0.34479 -0.34191 -0.33827 -0.33526 -0.32014 -0.02277 -0.00090 0.01085 0.02915 0.04680 0.05125 0.06556 0.07841 0.08641 0.09035 0.09927 0.10737 0.12476 0.12999 0.13383 0.13956 0.14303 0.14569 0.15378 0.15635 0.15928 0.16494 0.17280 0.18057 0.18668 0.19378 0.19790 0.20449 0.20621 0.20908 0.21650 0.22162 0.22497 0.23202 0.23277 0.23727 0.24582 0.25144 0.25217 0.26187 0.26464 0.26947 0.27974 0.28160 0.28297 0.29493 0.29816 0.30311 0.31011 0.32211 0.32801 0.34195 0.34881 0.35456 0.37034 0.37096 0.37739 0.38799 0.40750 0.41283 0.42720 0.43972 0.44879 0.46825 0.48541 0.49523 0.49948 0.50839 0.52073 0.52242 0.53126 0.53394 0.54951 0.55759 0.56748 0.58016 0.58291 0.58971 0.60879 0.60989 0.62481 0.62887 0.64030 0.64921 0.66057 0.68031 0.68617 0.77927 0.90577 0.91985 0.92461 0.94133 0.95424 0.95463 0.96987 0.97112 0.98872 0.99469 1.00575 1.01108 1.01482 1.02072 1.02565 1.03982 1.04709 1.05405 1.05954 1.06630 1.07161 1.09326 1.11924 1.13174 1.13438 1.17792 1.22650 1.23908 1.24293 1.25803 1.27416 1.27899 1.29178 1.30236 1.31822 1.32433 1.33163 1.33733 1.34380 1.35397 1.36353 1.37052 1.38028 1.38544 1.39244 1.41593 1.42202 1.42985 1.43392 1.44863 1.46143 1.47451 1.48392 1.48853 1.50227 1.52078 1.53107 1.55243 1.55739 1.56593 1.57601 1.60718 1.61365 1.61959 1.64492 1.65860 1.68075 1.69802 1.71593 1.72984 1.73806 1.75206 1.76937 1.77674 1.80573 1.83315 1.85719 1.97752 1.99759 2.00582 2.01674 2.02454 2.04733 2.09635 2.11867 2.14649 2.17964 2.19087 2.22308 2.22902 2.25083 2.26210 2.26580 2.31681 2.33337 2.34753 2.37015 2.39614 2.42077 2.43710 2.45860 2.46596 2.49199 2.59521 2.61466 2.63965 2.65863 2.66623 2.66721 2.70876 2.71752 2.77507 2.81994 2.82722 2.86515 2.89617 3.04191 3.06090 3.09284 3.10158 3.10674 3.10954 3.11492 3.12687 3.13605 3.14997 3.16266 3.16594 3.18203 3.19414 3.22354 3.28413 3.29171 3.29866 3.30486 3.30998 3.33770 3.34177 3.34352 3.45177 3.60966 3.64895 3.67717 3.69053 3.69818 3.71401 3.73000 3.77099 3.77881 3.79345 3.80198 3.81108 3.82542 3.84356 3.86712 3.87170 3.87734 3.88639 3.89783 3.90688 3.91566 3.92135 3.93588 3.94822 3.96020 4.07376 4.22542 4.23964 4.36300 4.64569 4.65882 4.95666 4.96477 4.97171 4.98456 5.00836 5.02085 5.06565 5.12016 5.33122 5.36027 5.36796 5.39465 5.40976 5.42165 5.43340 5.54551 5.61641 5.61848 5.62538 5.64242 5.64718 5.65696 5.69116 5.77485 6.31837 6.32489 6.38485 6.41530 6.42465 6.46785 6.51474 6.62429 6.70579 14.55412 49.86917 49.87443 49.88146 49.88956 49.91031 49.91647 49.93127 49.96884 66.81724 66.84263 66.84917 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 1.010513 -0.331530 -0.429941 -0.414969 -0.892510 0.495971 0.512750 0.249054 0.296481 -0.617307 0.330025 -0.706776 0.361731 0.328429 0.418945 -0.600405 0.376502 -0.676011 0.329494 -0.744517 0.320195 0.393399 -0.605185 0.274945 0.293290 -0.560845 0.327543 0.260729 -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 1.010513 -0.331530 -0.429941 -0.414969 0.116211 0.041147 0.073899 0.025151 -0.050036 -0.030923 -0.036950 0.027428 0.00000 1.51920984e+00 1.13258485e-01 7.16174462e-02 9.18723544e+01 -6.49437820e-01 8.48643613e+01 2.78533728e-01 -3.45277821e-01 7.41795946e+01 -5.0323 -1.6137 -0.0013 -0.0006 -0.0006 5.9756 25.8060 42.8025 43.7878 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 25.8022 42.7997 43.7724 70.6297 75.3464 82.4148 88.6481 107.9994 115.3611 141.6905 154.4389 157.3040 171.7802 175.0005 197.7970 209.5419 218.1858 224.3499 246.1210 270.7422 285.4958 294.3810 300.7716 305.5258 365.0448 370.6645 377.8052 392.1665 405.8912 450.8453 486.8175 490.7000 504.4687 509.6452 510.7280 522.7108 562.2774 600.4388 646.2428 678.2547 693.1226 702.2959 740.3661 778.5274 807.8992 834.1490 927.0301 957.3572 988.2080 1018.4683 1026.6123 1090.8333 1247.3229 1361.4697 1624.4634 1632.2227 1641.7878 1682.4833 1689.6444 1705.8632 1716.5770 1826.4945 2153.6492 2926.2369 3262.2770 3297.4281 3551.4983 3606.3279 3627.8451 3639.3117 3672.3252 3705.8639 3714.4136 3752.9191 3837.4796 3876.6381 3883.1344 3895.8767 5.5345 5.0754 6.2523 6.5109 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -936.5134245 3.261E-9 1.638E-5 0.2163736 0.2389089 -936.2745156 -936.2735714 -936.3478493 10.484088,0.5109328,-10.9950208,2.101019,0.8692422,0.7086428 C01 [X(B1F3H16O8)] -1.4733506 -0.1046358 0.3797951 2.0409582 -0.0298689 -0.1084602 -0.0872977 1.8987138 0.0139424 -0.1373785 0.0700675 1.7200995 -1.232091 0.1102302 0.1469941 0.1271005 -0.5504249 0.006528 0.1432292 -0.0015818 -0.4565415 -0.7039114 0.0875152 -0.1318623 0.0856568 -0.6022137 0.1857985 -0.1394077 0.1888664 -0.8714962 -0.895622 -0.3096836 0.1276142 -0.2972665 -0.8722089 0.1104867 0.1185388 0.085317 -0.4576371 -0.9316944 -0.008935 0.2515154 -0.0233126 -1.3151895 -0.0450356 0.321911 -0.0960488 -0.8766858 0.2947994 0.1219531 -0.0072686 0.1773221 1.3993698 -0.3298617 -0.0348898 -0.3623416 0.3499167 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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:.6391,-1.1052,.0811;1.9684,-1.4884,-.0464;.1883,-.5316,-1.1393;-.1867,-2.1904,.4226;.5256,-.0878,1.1752;.6785,.9196,.877;-.3598,-.0942,1.6678;1.2828,1.1564,-2.2818;-1.9909,-2.2326,.4927;-1.8129,.1644,2.2595;-2.4159,-.5048,1.8934;.712,2.2823,.4634;-.2199,2.5608,.3896;-2.0854,1.0145,1.8667;1.1079,2.2918,-.4463;1.8246,1.8771,-1.9383;2.6772,1.444,-1.7266;-2.8857,-1.8569,.5857;-3.4977,-2.5959,.6576;-2.108,2.3382,.4785;-2.712,3.0825,.3963;-2.3406,1.687,-.2345;3.8962,.2397,-1.1206;4.6427,.4164,-.5412;3.3816,-.4669,-.6986;-2.4992,.3232,-1.2267;-2.8738,-.4314,-.7412;-1.601,.0319,-1.4488; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF8 #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/ CONF8 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 56 958.3046126928 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) -0.0310394354 0.000000 1.389334 0.000000 1.421815 2.297565 0.000000 1.405750 2.314630 2.309050 0.000000 1.498375 2.352793 2.380689 2.344027 0.000000 2.176040 2.883582 2.532166 3.259950 1.061758 0.000000 2.130177 3.209814 2.893340 2.444266 1.013209 1.652660 0.000000 3.333515 3.530116 2.313560 4.546871 3.751299 3.224752 4.456575 0.000000 2.890876 4.064588 3.210222 1.806034 3.376184 4.148506 2.934996 5.468082 0.000000 3.517021 4.727260 4.005078 3.400473 2.589926 2.947679 1.590091 5.584834 2.983062 0.000000 3.602461 4.894122 3.997417 3.158053 3.056479 3.554944 2.108817 5.819942 2.264418 0.972387 0.000000 3.409788 4.007015 3.280379 4.562228 2.481692 1.424400 2.871721 3.021507 5.262193 3.753203 4.426812 0.000000 3.777963 4.623302 3.473796 4.751428 2.861532 1.933446 2.949971 3.371478 5.111156 3.431769 4.059800 0.975475 0.000000 3.886420 5.133963 4.073789 3.995171 2.917259 2.937269 2.060655 5.345498 3.527101 0.975337 1.555119 3.376650 2.837743 0.000000 3.469506 3.897424 3.049149 4.745583 2.937835 1.954017 3.509435 2.165330 5.563625 4.514190 5.070698 0.992159 1.591895 4.144639 0.000000 3.791797 3.863467 3.019588 5.115061 3.904174 3.186896 4.654208 0.964856 6.112084 5.812616 6.191723 2.677770 3.172837 5.523602 1.706411 0.000000 3.730978 3.453125 3.231527 5.101947 3.923844 3.323930 4.807429 1.528194 6.343019 6.139011 6.545382 3.059577 3.757549 5.981516 2.195645 0.979474 0.000000 3.639172 4.908957 3.765780 2.724372 3.887675 4.527429 3.264702 5.888832 0.974902 2.835147 1.938751 5.485543 5.163437 3.244452 5.850200 6.519219 6.869383 0.000000 4.434805 5.621485 4.590917 3.344006 4.769206 5.463333 4.138307 6.750749 1.558741 3.608834 2.658916 6.446392 6.116160 4.060975 6.805810 7.421153 7.754662 0.962209 0.000000 4.422847 5.615645 4.015704 4.919596 3.647860 3.152107 3.222895 4.529156 4.572324 2.825704 3.190540 2.820614 1.903237 1.918270 3.346514 4.638872 5.344206 4.267926 5.129189 0.000000 5.372778 6.557132 4.881791 5.846502 4.597850 4.050310 4.152251 5.180810 5.364712 3.577113 3.898493 3.516965 2.546142 2.613721 3.990845 5.242591 6.019614 4.946132 5.738482 0.962111 0.000000 4.095673 5.355938 3.483671 4.483854 3.654095 3.307467 3.273351 4.195452 4.001781 2.969323 3.055744 3.187472 2.377061 2.220899 3.507494 4.504242 5.240616 3.678172 4.525228 0.993261 1.575908 0.000000 3.723170 2.802940 3.787389 4.995730 4.091393 3.847947 5.099089 3.003136 6.585847 6.635139 7.034324 4.101319 4.960997 6.730840 3.527182 2.764327 1.817581 7.300799 8.116226 6.558363 7.352038 6.463615 0.000000 4.327994 3.320322 4.593298 5.572020 4.488970 4.240198 5.492294 3.855682 7.217387 7.041440 7.523272 4.465541 5.395378 7.170951 4.002650 3.468042 2.514809 7.944448 8.762263 7.092611 7.879048 7.104580 0.961343 0.000000 2.921798 1.861678 3.224278 4.118323 3.436804 3.422220 4.442610 3.089769 5.779351 6.010940 6.350656 4.004346 4.829305 6.217956 3.583819 3.074980 2.281316 6.546802 7.327838 6.276138 7.136507 6.131751 0.970654 1.547648 0.000000 3.687755 4.963344 2.821502 3.792896 3.884270 3.857342 3.623435 4.013822 3.122011 3.556645 3.229136 4.123861 3.579713 3.196577 4.182701 4.649328 5.319902 2.861302 3.615080 2.668485 3.208309 1.693930 6.396874 7.175330 5.957123 0.000000 3.670199 5.004699 3.089432 3.415971 3.917467 4.130706 3.498167 4.708642 2.355079 3.238014 2.675082 4.655435 4.156334 3.084387 4.832803 5.370007 5.941512 1.947539 2.651609 3.121669 3.697020 2.242446 6.813770 7.566780 6.255646 0.972337 0.000000 2.941366 4.125416 1.901299 3.231268 3.379670 3.375422 3.357001 3.205407 3.008230 3.716659 3.481654 3.751077 3.417935 3.491737 3.667392 3.921635 4.513806 3.058931 3.865187 3.047980 3.734273 2.181868 5.510974 6.321045 5.063442 0.969991 1.528128 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:-.4539,-1.2713,-.0946;-1.6953,-1.8641,-.2892;-.4751,-.4996,1.0994;.5747,-2.2264,-.0177;-.1526,-.3738,-1.256;-.5227,.6179,-1.1723;.8328,-.2789,-1.472;-2.0808,1.0851,1.6121;2.3039,-1.961,.4308;2.3481,.1634,-1.6629;2.8964,-.347,-1.0428;-.8628,1.9904,-1.0007;-.0433,2.4333,-.7113;2.372,1.0854,-1.3455;-1.513,2.0289,-.2522;-2.5851,1.6591,1.0229;-3.2672,1.0638,.6491;3.1257,-1.4475,.5368;3.8244,-2.0719,.7553;1.795,2.5347,-.2291;2.2399,3.3774,-.0961;1.8863,2.0148,.6123;-4.0719,-.3927,-.0821;-4.6246,-.4122,-.8684;-3.3635,-1.0401,-.2276;1.9192,.8146,1.8073;2.5211,.0889,1.5697;1.0437,.397,1.8095; 0.7398370 0.4549667 0.3638647 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= 1.53D-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 -936.513424494993 -936.513424495 1 9.336430529833e+02 -4.137220929411e+03 1.308790878675e+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. PT74.600S Fri May 5 10:45:35 2023 -24.66710 -24.66504 -24.65926 -19.17332 -19.17305 -19.15670 -19.14745 -19.14302 -19.13981 -19.13945 -19.12802 -6.88439 -1.22178 -1.18025 -1.17583 -1.07680 -1.06265 -1.04880 -1.03718 -1.03303 -1.02966 -1.02500 -1.01190 -0.61129 -0.59241 -0.58832 -0.57434 -0.56158 -0.55793 -0.55581 -0.55470 -0.54336 -0.53320 -0.52125 -0.51633 -0.46040 -0.45375 -0.44415 -0.43693 -0.43499 -0.42953 -0.41944 -0.41651 -0.41083 -0.40660 -0.39631 -0.38867 -0.38215 -0.37989 -0.36653 -0.35507 -0.34479 -0.34191 -0.33827 -0.33526 -0.32014 -0.02277 -0.00090 0.01085 0.02915 0.04680 0.05125 0.06556 0.07841 0.08641 0.09035 0.09927 0.10737 0.12476 0.12999 0.13383 0.13956 0.14303 0.14569 0.15378 0.15635 0.15928 0.16494 0.17280 0.18057 0.18668 0.19378 0.19790 0.20449 0.20621 0.20908 0.21650 0.22162 0.22497 0.23202 0.23277 0.23727 0.24582 0.25144 0.25217 0.26187 0.26464 0.26947 0.27974 0.28160 0.28297 0.29493 0.29816 0.30311 0.31011 0.32211 0.32801 0.34195 0.34881 0.35456 0.37034 0.37096 0.37739 0.38799 0.40750 0.41283 0.42720 0.43972 0.44879 0.46825 0.48541 0.49523 0.49948 0.50839 0.52073 0.52242 0.53126 0.53394 0.54951 0.55759 0.56748 0.58016 0.58291 0.58971 0.60879 0.60989 0.62481 0.62887 0.64030 0.64921 0.66057 0.68031 0.68617 0.77927 0.90577 0.91985 0.92461 0.94133 0.95424 0.95463 0.96987 0.97112 0.98872 0.99469 1.00575 1.01108 1.01482 1.02072 1.02565 1.03982 1.04709 1.05405 1.05954 1.06630 1.07161 1.09326 1.11924 1.13174 1.13438 1.17792 1.22650 1.23908 1.24293 1.25803 1.27416 1.27899 1.29178 1.30236 1.31822 1.32433 1.33163 1.33733 1.34380 1.35397 1.36353 1.37052 1.38028 1.38544 1.39244 1.41593 1.42202 1.42985 1.43392 1.44863 1.46143 1.47451 1.48392 1.48853 1.50227 1.52078 1.53107 1.55243 1.55739 1.56593 1.57601 1.60718 1.61365 1.61959 1.64492 1.65860 1.68075 1.69802 1.71593 1.72984 1.73806 1.75206 1.76937 1.77674 1.80573 1.83315 1.85719 1.97752 1.99759 2.00582 2.01674 2.02454 2.04733 2.09635 2.11867 2.14649 2.17964 2.19087 2.22308 2.22902 2.25083 2.26210 2.26580 2.31681 2.33337 2.34753 2.37015 2.39614 2.42077 2.43710 2.45860 2.46596 2.49199 2.59521 2.61466 2.63965 2.65863 2.66623 2.66721 2.70876 2.71752 2.77507 2.81994 2.82722 2.86515 2.89617 3.04191 3.06090 3.09284 3.10158 3.10674 3.10954 3.11492 3.12687 3.13605 3.14997 3.16266 3.16594 3.18203 3.19414 3.22354 3.28413 3.29171 3.29866 3.30486 3.30998 3.33770 3.34177 3.34352 3.45177 3.60966 3.64895 3.67717 3.69053 3.69818 3.71401 3.73000 3.77099 3.77881 3.79345 3.80198 3.81108 3.82542 3.84356 3.86712 3.87170 3.87734 3.88639 3.89783 3.90688 3.91566 3.92135 3.93588 3.94822 3.96020 4.07376 4.22542 4.23964 4.36300 4.64569 4.65882 4.95666 4.96477 4.97171 4.98456 5.00836 5.02085 5.06565 5.12016 5.33122 5.36027 5.36796 5.39465 5.40976 5.42165 5.43340 5.54551 5.61641 5.61848 5.62538 5.64242 5.64718 5.65696 5.69116 5.77485 6.31837 6.32489 6.38485 6.41530 6.42465 6.46785 6.51474 6.62428 6.70579 14.55412 49.86917 49.87443 49.88146 49.88956 49.91031 49.91647 49.93127 49.96884 66.81724 66.84263 66.84916 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 1.010513 -0.331530 -0.429941 -0.414969 -0.892510 0.495971 0.512750 0.249054 0.296481 -0.617307 0.330025 -0.706777 0.361731 0.328429 0.418945 -0.600405 0.376502 -0.676012 0.329495 -0.744517 0.320195 0.393399 -0.605185 0.274945 0.293290 -0.560845 0.327543 0.260729 -0.00000 3.8614 0.2879 0.1820 3.8764 -59.9747 -71.3655 -82.1356 0.5202 9.5428 -2.2652 11.1839 -0.2069 -10.9770 0.5202 9.5428 -2.2652 32.0584 17.2739 8.3690 59.6002 -33.2407 -21.9365 -17.4614 -13.9758 4.3239 -11.2340 -1705.5838 -944.5892 -558.0660 -54.7767 238.6204 72.7448 -18.1359 6.0579 -9.4330 -421.0613 -447.9190 -281.2652 -33.9196 25.0615 -1.0249 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-057 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5134245 RMSD=2.533e-09 Dipole=-1.4733506,-0.1046358,0.3797953 Quadrupole=10.4840902,0.5109321,-10.9950223,2.1010176,0.8692426,0.7086416 PG=C01 [X(B1F3H16O8)] 0 0.6390783791 -1.1052295137 0.081077511 0 1.9684424515 -1.4883626566 -0.0463957332 0 0.1882681331 -0.5316108781 -1.1392870775 0 -0.1867141574 -2.1903734494 0.4226369608 0 0.5255996204 -0.087830203 1.1752206225 0 0.6785193029 0.9196442952 0.8769912867 0 -0.3597969949 -0.0941697314 1.6677908061 0 1.2827840305 1.1563754093 -2.28178207 0 -1.9908947783 -2.2326021793 0.4927055181 0 -1.8128776543 0.164362083 2.2594902592 0 -2.4159037692 -0.5048474233 1.8933551552 0 0.7120197781 2.2822695435 0.4634131089 0 -0.2199188512 2.56082356 0.3895985836 0 -2.0853641957 1.0145031667 1.8666878118 0 1.1078565519 2.2917656916 -0.4463134426 0 1.8246091313 1.8770840067 -1.9383403157 0 2.6772237441 1.4439667419 -1.7266178338 0 -2.885680553 -1.8569068375 0.5856854497 0 -3.4977147958 -2.5958850603 0.6576037727 0 -2.1079989599 2.3381995572 0.4784969549 0 -2.7120263761 3.0825467936 0.3963037397 0 -2.3406046567 1.6869793022 -0.2345069282 0 3.8962485541 0.239652995 -1.1206398595 0 4.642702536 0.416380143 -0.5411971558 0 3.3816269011 -0.4668754501 -0.6985607101 0 -2.4992007221 0.3232271815 -1.2266888242 0 -2.8737733942 -0.4313997067 -0.7412271572 0 -1.6010259279 0.031940067 -1.4487626073 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:.6391,-1.1052,.0811;1.9684,-1.4884,-.0464;.1883,-.5316,-1.1393;-.1867,-2.1904,.4226;.5256,-.0878,1.1752;.6785,.9196,.877;-.3598,-.0942,1.6678;1.2828,1.1564,-2.2818;-1.9909,-2.2326,.4927;-1.8129,.1644,2.2595;-2.4159,-.5048,1.8934;.712,2.2823,.4634;-.2199,2.5608,.3896;-2.0854,1.0145,1.8667;1.1079,2.2918,-.4463;1.8246,1.8771,-1.9383;2.6772,1.444,-1.7266;-2.8857,-1.8569,.5857;-3.4977,-2.5959,.6576;-2.108,2.3382,.4785;-2.712,3.0825,.3963;-2.3406,1.687,-.2345;3.8962,.2397,-1.1206;4.6427,.4164,-.5412;3.3816,-.4669,-.6986;-2.4992,.3232,-1.2267;-2.8738,-.4314,-.7412;-1.601,.0319,-1.4488; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF8 #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/ CONF8 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 56 958.3046126928 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) -0.0310394354 0.000000 1.389334 0.000000 1.421815 2.297565 0.000000 1.405750 2.314630 2.309050 0.000000 1.498375 2.352793 2.380689 2.344027 0.000000 2.176040 2.883582 2.532166 3.259950 1.061758 0.000000 2.130177 3.209814 2.893340 2.444266 1.013209 1.652660 0.000000 3.333515 3.530116 2.313560 4.546871 3.751299 3.224752 4.456575 0.000000 2.890876 4.064588 3.210222 1.806034 3.376184 4.148506 2.934996 5.468082 0.000000 3.517021 4.727260 4.005078 3.400473 2.589926 2.947679 1.590091 5.584834 2.983062 0.000000 3.602461 4.894122 3.997417 3.158053 3.056479 3.554944 2.108817 5.819942 2.264418 0.972387 0.000000 3.409788 4.007015 3.280379 4.562228 2.481692 1.424400 2.871721 3.021507 5.262193 3.753203 4.426812 0.000000 3.777963 4.623302 3.473796 4.751428 2.861532 1.933446 2.949971 3.371478 5.111156 3.431769 4.059800 0.975475 0.000000 3.886420 5.133963 4.073789 3.995171 2.917259 2.937269 2.060655 5.345498 3.527101 0.975337 1.555119 3.376650 2.837743 0.000000 3.469506 3.897424 3.049149 4.745583 2.937835 1.954017 3.509435 2.165330 5.563625 4.514190 5.070698 0.992159 1.591895 4.144639 0.000000 3.791797 3.863467 3.019588 5.115061 3.904174 3.186896 4.654208 0.964856 6.112084 5.812616 6.191723 2.677770 3.172837 5.523602 1.706411 0.000000 3.730978 3.453125 3.231527 5.101947 3.923844 3.323930 4.807429 1.528194 6.343019 6.139011 6.545382 3.059577 3.757549 5.981516 2.195645 0.979474 0.000000 3.639172 4.908957 3.765780 2.724372 3.887675 4.527429 3.264702 5.888832 0.974902 2.835147 1.938751 5.485543 5.163437 3.244452 5.850200 6.519219 6.869383 0.000000 4.434805 5.621485 4.590917 3.344006 4.769206 5.463333 4.138307 6.750749 1.558741 3.608834 2.658916 6.446392 6.116160 4.060975 6.805810 7.421153 7.754662 0.962209 0.000000 4.422847 5.615645 4.015704 4.919596 3.647860 3.152107 3.222895 4.529156 4.572324 2.825704 3.190540 2.820614 1.903237 1.918270 3.346514 4.638872 5.344206 4.267926 5.129189 0.000000 5.372778 6.557132 4.881791 5.846502 4.597850 4.050310 4.152251 5.180810 5.364712 3.577113 3.898493 3.516965 2.546142 2.613721 3.990845 5.242591 6.019614 4.946132 5.738482 0.962111 0.000000 4.095673 5.355938 3.483671 4.483854 3.654095 3.307467 3.273351 4.195452 4.001781 2.969323 3.055744 3.187472 2.377061 2.220899 3.507494 4.504242 5.240616 3.678172 4.525228 0.993261 1.575908 0.000000 3.723170 2.802940 3.787389 4.995730 4.091393 3.847947 5.099089 3.003136 6.585847 6.635139 7.034324 4.101319 4.960997 6.730840 3.527182 2.764327 1.817581 7.300799 8.116226 6.558363 7.352038 6.463615 0.000000 4.327994 3.320322 4.593298 5.572020 4.488970 4.240198 5.492294 3.855682 7.217387 7.041440 7.523272 4.465541 5.395378 7.170951 4.002650 3.468042 2.514809 7.944448 8.762263 7.092611 7.879048 7.104580 0.961343 0.000000 2.921798 1.861678 3.224278 4.118323 3.436804 3.422220 4.442610 3.089769 5.779351 6.010940 6.350656 4.004346 4.829305 6.217956 3.583819 3.074980 2.281316 6.546802 7.327838 6.276138 7.136507 6.131751 0.970654 1.547648 0.000000 3.687755 4.963344 2.821502 3.792896 3.884270 3.857342 3.623435 4.013822 3.122011 3.556645 3.229136 4.123861 3.579713 3.196577 4.182701 4.649328 5.319902 2.861302 3.615080 2.668485 3.208309 1.693930 6.396874 7.175330 5.957123 0.000000 3.670199 5.004699 3.089432 3.415971 3.917467 4.130706 3.498167 4.708642 2.355079 3.238014 2.675082 4.655435 4.156334 3.084387 4.832803 5.370007 5.941512 1.947539 2.651609 3.121669 3.697020 2.242446 6.813770 7.566780 6.255646 0.972337 0.000000 2.941366 4.125416 1.901299 3.231268 3.379670 3.375422 3.357001 3.205407 3.008230 3.716659 3.481654 3.751077 3.417935 3.491737 3.667392 3.921635 4.513806 3.058931 3.865187 3.047980 3.734273 2.181868 5.510974 6.321045 5.063442 0.969991 1.528128 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:-.4539,-1.2713,-.0946;-1.6953,-1.8641,-.2892;-.4751,-.4996,1.0994;.5747,-2.2264,-.0177;-.1526,-.3738,-1.256;-.5227,.6179,-1.1723;.8328,-.2789,-1.472;-2.0808,1.0851,1.6121;2.3039,-1.961,.4308;2.3481,.1634,-1.6629;2.8964,-.347,-1.0428;-.8628,1.9904,-1.0007;-.0433,2.4333,-.7113;2.372,1.0854,-1.3455;-1.513,2.0289,-.2522;-2.5851,1.6591,1.0229;-3.2672,1.0638,.6491;3.1257,-1.4475,.5368;3.8244,-2.0719,.7553;1.795,2.5347,-.2291;2.2399,3.3774,-.0961;1.8863,2.0148,.6123;-4.0719,-.3927,-.0821;-4.6246,-.4122,-.8684;-3.3635,-1.0401,-.2276;1.9192,.8146,1.8073;2.5211,.0889,1.5697;1.0437,.397,1.8095; 0.7398370 0.4549667 0.3638647 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= 1.53D-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 -936.513424494994 -936.513424495 1 9.336430529833e+02 -4.137220929411e+03 1.308790878675e+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 7.4496 166.43 0.0146 0.000 56 57 0.63700 56 58 0.27826 -936.239655107 2 Singlet-A 7.7113 160.78 0.0487 0.000 53 57 -0.13139 54 57 0.67300 3 Singlet-A 7.8145 158.66 0.0447 0.000 55 57 0.39559 55 58 0.31943 55 59 -0.14285 56 57 -0.15814 56 58 0.35578 56 59 -0.19787 4 Singlet-A 7.9029 156.88 0.0419 0.000 52 57 0.66422 53 57 -0.18552 5 Singlet-A 7.9530 155.90 0.0097 0.000 52 57 0.12075 53 57 0.41148 53 58 0.10346 55 57 -0.35463 56 57 -0.19501 56 58 0.33990 6 Singlet-A 7.9776 155.42 0.0530 0.000 52 57 0.11705 53 57 0.42983 53 58 0.14983 54 57 0.12036 55 57 0.23307 55 58 0.21120 55 59 -0.11185 56 57 0.15575 56 58 -0.31578 7 Singlet-A 8.1142 152.80 0.0096 0.000 50 57 0.16784 51 57 0.61928 51 59 0.20930 8 Singlet-A 8.2336 150.58 0.0165 0.000 50 57 0.12483 53 57 -0.19783 55 57 -0.37913 55 58 0.42691 55 59 -0.18214 56 58 -0.17244 9 Singlet-A 8.2386 150.49 0.0574 0.000 50 57 0.61698 50 58 -0.19253 51 57 -0.15836 10 Singlet-A 8.4119 147.39 0.0003 0.000 55 59 -0.13031 56 58 0.17163 56 59 0.64907 11 Singlet-A 8.5012 145.84 0.0098 0.000 54 58 0.63111 54 59 0.22754 55 58 -0.13293 12 Singlet-A 8.5830 144.45 0.0093 0.000 53 57 -0.15077 53 58 0.60796 54 59 -0.14278 55 58 -0.19906 56 60 -0.12875 13 Singlet-A 8.6878 142.71 0.0157 0.000 51 57 0.11133 52 58 0.61480 52 59 0.25020 53 59 -0.10039 14 Singlet-A 8.7243 142.11 0.0019 0.000 53 58 0.17621 56 60 0.64038 56 62 -0.11473 15 Singlet-A 8.7918 141.02 0.0068 0.000 49 57 0.12476 52 58 0.15570 53 59 0.21510 54 58 -0.15942 54 59 0.43188 55 59 -0.36972 16 Singlet-A 8.8408 140.24 0.0067 0.000 51 58 -0.10497 53 58 0.14843 53 59 -0.30782 54 58 -0.14019 54 59 0.42767 55 58 0.14433 55 59 0.30678 17 Singlet-A 8.8666 139.83 0.0077 0.000 49 57 -0.11670 51 57 -0.20847 51 58 0.30932 51 59 0.34202 52 58 0.14910 52 59 -0.18929 53 59 0.13724 55 58 0.14392 55 59 0.28098 18 Singlet-A 8.9354 138.76 0.0043 0.000 48 57 0.10377 49 57 0.36027 52 59 0.24857 53 59 0.42261 54 58 0.10303 55 58 0.14726 55 59 0.20421 19 Singlet-A 8.9703 138.22 0.0078 0.000 49 57 0.43667 51 58 0.24747 51 59 0.21341 52 59 0.16086 53 59 -0.33460 54 59 -0.12600 20 Singlet-A 9.0257 137.37 0.0167 0.000 49 57 -0.32008 51 58 0.17408 52 58 -0.21638 52 59 0.51890 PT5004.700S Fri May 5 10:56:02 2023 -24.66710 -24.66504 -24.65926 -19.17332 -19.17305 -19.15670 -19.14745 -19.14302 -19.13981 -19.13945 -19.12802 -6.88439 -1.22178 -1.18025 -1.17583 -1.07680 -1.06265 -1.04880 -1.03718 -1.03303 -1.02966 -1.02500 -1.01190 -0.61129 -0.59241 -0.58832 -0.57434 -0.56158 -0.55793 -0.55581 -0.55470 -0.54336 -0.53320 -0.52125 -0.51633 -0.46040 -0.45375 -0.44415 -0.43693 -0.43499 -0.42953 -0.41944 -0.41651 -0.41083 -0.40660 -0.39631 -0.38867 -0.38215 -0.37989 -0.36653 -0.35507 -0.34479 -0.34191 -0.33827 -0.33526 -0.32014 -0.02277 -0.00090 0.01085 0.02915 0.04680 0.05125 0.06556 0.07841 0.08641 0.09035 0.09927 0.10737 0.12476 0.12999 0.13383 0.13956 0.14303 0.14569 0.15378 0.15635 0.15928 0.16494 0.17280 0.18057 0.18668 0.19378 0.19790 0.20449 0.20621 0.20908 0.21650 0.22162 0.22497 0.23202 0.23277 0.23727 0.24582 0.25144 0.25217 0.26187 0.26464 0.26947 0.27974 0.28160 0.28297 0.29493 0.29816 0.30311 0.31011 0.32211 0.32801 0.34195 0.34881 0.35456 0.37034 0.37096 0.37739 0.38799 0.40750 0.41283 0.42720 0.43972 0.44879 0.46825 0.48541 0.49523 0.49948 0.50839 0.52073 0.52242 0.53126 0.53394 0.54951 0.55759 0.56748 0.58016 0.58291 0.58971 0.60879 0.60989 0.62481 0.62887 0.64030 0.64921 0.66057 0.68031 0.68617 0.77927 0.90577 0.91985 0.92461 0.94133 0.95424 0.95463 0.96987 0.97112 0.98872 0.99469 1.00575 1.01108 1.01482 1.02072 1.02565 1.03982 1.04709 1.05405 1.05954 1.06630 1.07161 1.09326 1.11924 1.13174 1.13438 1.17792 1.22650 1.23908 1.24293 1.25803 1.27416 1.27899 1.29178 1.30236 1.31822 1.32433 1.33163 1.33733 1.34380 1.35397 1.36353 1.37052 1.38028 1.38544 1.39244 1.41593 1.42202 1.42985 1.43392 1.44863 1.46143 1.47451 1.48392 1.48853 1.50227 1.52078 1.53107 1.55243 1.55739 1.56593 1.57601 1.60718 1.61365 1.61959 1.64492 1.65860 1.68075 1.69802 1.71593 1.72984 1.73806 1.75206 1.76937 1.77674 1.80573 1.83315 1.85719 1.97752 1.99759 2.00582 2.01674 2.02454 2.04733 2.09635 2.11867 2.14649 2.17964 2.19087 2.22308 2.22902 2.25083 2.26210 2.26580 2.31681 2.33337 2.34753 2.37015 2.39614 2.42077 2.43710 2.45860 2.46596 2.49199 2.59521 2.61466 2.63965 2.65863 2.66623 2.66721 2.70876 2.71752 2.77507 2.81994 2.82722 2.86515 2.89617 3.04191 3.06090 3.09284 3.10158 3.10674 3.10954 3.11492 3.12687 3.13605 3.14997 3.16266 3.16594 3.18203 3.19414 3.22354 3.28413 3.29171 3.29866 3.30486 3.30998 3.33770 3.34177 3.34352 3.45177 3.60966 3.64895 3.67717 3.69053 3.69818 3.71401 3.73000 3.77099 3.77881 3.79345 3.80198 3.81108 3.82542 3.84356 3.86712 3.87170 3.87734 3.88639 3.89783 3.90688 3.91566 3.92135 3.93588 3.94822 3.96020 4.07376 4.22542 4.23964 4.36300 4.64569 4.65882 4.95666 4.96477 4.97171 4.98456 5.00836 5.02085 5.06565 5.12016 5.33122 5.36027 5.36796 5.39465 5.40976 5.42165 5.43340 5.54551 5.61641 5.61848 5.62538 5.64242 5.64718 5.65696 5.69116 5.77485 6.31837 6.32489 6.38485 6.41530 6.42465 6.46785 6.51474 6.62428 6.70579 14.55412 49.86917 49.87443 49.88146 49.88956 49.91031 49.91647 49.93127 49.96884 66.81724 66.84263 66.84916 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 1.010513 -0.331530 -0.429941 -0.414969 -0.892510 0.495971 0.512750 0.249054 0.296481 -0.617307 0.330025 -0.706777 0.361731 0.328429 0.418945 -0.600405 0.376502 -0.676012 0.329495 -0.744517 0.320195 0.393399 -0.605185 0.274945 0.293290 -0.560845 0.327543 0.260729 -0.00000 3.8614 0.2879 0.1820 3.8764 -59.9747 -71.3655 -82.1356 0.5202 9.5428 -2.2652 11.1839 -0.2069 -10.9770 0.5202 9.5428 -2.2652 32.0584 17.2739 8.3690 59.6002 -33.2407 -21.9365 -17.4614 -13.9758 4.3239 -11.2340 -1705.5838 -944.5892 -558.0660 -54.7767 238.6204 72.7448 -18.1359 6.0579 -9.4330 -421.0613 -447.9190 -281.2652 -33.9196 25.0615 -1.0249 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-057 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5134245 RMSD=2.533e-09 PG=C01 [X(B1F3H16O8)] 0 0.6390783791 -1.1052295137 0.081077511 0 1.9684424515 -1.4883626566 -0.0463957332 0 0.1882681331 -0.5316108781 -1.1392870775 0 -0.1867141574 -2.1903734494 0.4226369608 0 0.5255996204 -0.087830203 1.1752206225 0 0.6785193029 0.9196442952 0.8769912867 0 -0.3597969949 -0.0941697314 1.6677908061 0 1.2827840305 1.1563754093 -2.28178207 0 -1.9908947783 -2.2326021793 0.4927055181 0 -1.8128776543 0.164362083 2.2594902592 0 -2.4159037692 -0.5048474233 1.8933551552 0 0.7120197781 2.2822695435 0.4634131089 0 -0.2199188512 2.56082356 0.3895985836 0 -2.0853641957 1.0145031667 1.8666878118 0 1.1078565519 2.2917656916 -0.4463134426 0 1.8246091313 1.8770840067 -1.9383403157 0 2.6772237441 1.4439667419 -1.7266178338 0 -2.885680553 -1.8569068375 0.5856854497 0 -3.4977147958 -2.5958850603 0.6576037727 0 -2.1079989599 2.3381995572 0.4784969549 0 -2.7120263761 3.0825467936 0.3963037397 0 -2.3406046567 1.6869793022 -0.2345069282 0 3.8962485541 0.239652995 -1.1206398595 0 4.642702536 0.416380143 -0.5411971558 0 3.3816269011 -0.4668754501 -0.6985607101 0 -2.4992007221 0.3232271815 -1.2266888242 0 -2.8737733942 -0.4313997067 -0.7412271572 0 -1.6010259279 0.031940067 -1.4487626073 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:.6391,-1.1052,.0811;1.9684,-1.4884,-.0464;.1883,-.5316,-1.1393;-.1867,-2.1904,.4226;.5256,-.0878,1.1752;.6785,.9196,.877;-.3598,-.0942,1.6678;1.2828,1.1564,-2.2818;-1.9909,-2.2326,.4927;-1.8129,.1644,2.2595;-2.4159,-.5048,1.8934;.712,2.2823,.4634;-.2199,2.5608,.3896;-2.0854,1.0145,1.8667;1.1079,2.2918,-.4463;1.8246,1.8771,-1.9383;2.6772,1.444,-1.7266;-2.8857,-1.8569,.5857;-3.4977,-2.5959,.6576;-2.108,2.3382,.4785;-2.712,3.0825,.3963;-2.3406,1.687,-.2345;3.8962,.2397,-1.1206;4.6427,.4164,-.5412;3.3816,-.4669,-.6986;-2.4992,.3232,-1.2267;-2.8738,-.4314,-.7412;-1.601,.0319,-1.4488; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF8 #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/ CONF8 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 56 958.3046126928 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) -0.0310394354 0.000000 1.389334 0.000000 1.421815 2.297565 0.000000 1.405750 2.314630 2.309050 0.000000 1.498375 2.352793 2.380689 2.344027 0.000000 2.176040 2.883582 2.532166 3.259950 1.061758 0.000000 2.130177 3.209814 2.893340 2.444266 1.013209 1.652660 0.000000 3.333515 3.530116 2.313560 4.546871 3.751299 3.224752 4.456575 0.000000 2.890876 4.064588 3.210222 1.806034 3.376184 4.148506 2.934996 5.468082 0.000000 3.517021 4.727260 4.005078 3.400473 2.589926 2.947679 1.590091 5.584834 2.983062 0.000000 3.602461 4.894122 3.997417 3.158053 3.056479 3.554944 2.108817 5.819942 2.264418 0.972387 0.000000 3.409788 4.007015 3.280379 4.562228 2.481692 1.424400 2.871721 3.021507 5.262193 3.753203 4.426812 0.000000 3.777963 4.623302 3.473796 4.751428 2.861532 1.933446 2.949971 3.371478 5.111156 3.431769 4.059800 0.975475 0.000000 3.886420 5.133963 4.073789 3.995171 2.917259 2.937269 2.060655 5.345498 3.527101 0.975337 1.555119 3.376650 2.837743 0.000000 3.469506 3.897424 3.049149 4.745583 2.937835 1.954017 3.509435 2.165330 5.563625 4.514190 5.070698 0.992159 1.591895 4.144639 0.000000 3.791797 3.863467 3.019588 5.115061 3.904174 3.186896 4.654208 0.964856 6.112084 5.812616 6.191723 2.677770 3.172837 5.523602 1.706411 0.000000 3.730978 3.453125 3.231527 5.101947 3.923844 3.323930 4.807429 1.528194 6.343019 6.139011 6.545382 3.059577 3.757549 5.981516 2.195645 0.979474 0.000000 3.639172 4.908957 3.765780 2.724372 3.887675 4.527429 3.264702 5.888832 0.974902 2.835147 1.938751 5.485543 5.163437 3.244452 5.850200 6.519219 6.869383 0.000000 4.434805 5.621485 4.590917 3.344006 4.769206 5.463333 4.138307 6.750749 1.558741 3.608834 2.658916 6.446392 6.116160 4.060975 6.805810 7.421153 7.754662 0.962209 0.000000 4.422847 5.615645 4.015704 4.919596 3.647860 3.152107 3.222895 4.529156 4.572324 2.825704 3.190540 2.820614 1.903237 1.918270 3.346514 4.638872 5.344206 4.267926 5.129189 0.000000 5.372778 6.557132 4.881791 5.846502 4.597850 4.050310 4.152251 5.180810 5.364712 3.577113 3.898493 3.516965 2.546142 2.613721 3.990845 5.242591 6.019614 4.946132 5.738482 0.962111 0.000000 4.095673 5.355938 3.483671 4.483854 3.654095 3.307467 3.273351 4.195452 4.001781 2.969323 3.055744 3.187472 2.377061 2.220899 3.507494 4.504242 5.240616 3.678172 4.525228 0.993261 1.575908 0.000000 3.723170 2.802940 3.787389 4.995730 4.091393 3.847947 5.099089 3.003136 6.585847 6.635139 7.034324 4.101319 4.960997 6.730840 3.527182 2.764327 1.817581 7.300799 8.116226 6.558363 7.352038 6.463615 0.000000 4.327994 3.320322 4.593298 5.572020 4.488970 4.240198 5.492294 3.855682 7.217387 7.041440 7.523272 4.465541 5.395378 7.170951 4.002650 3.468042 2.514809 7.944448 8.762263 7.092611 7.879048 7.104580 0.961343 0.000000 2.921798 1.861678 3.224278 4.118323 3.436804 3.422220 4.442610 3.089769 5.779351 6.010940 6.350656 4.004346 4.829305 6.217956 3.583819 3.074980 2.281316 6.546802 7.327838 6.276138 7.136507 6.131751 0.970654 1.547648 0.000000 3.687755 4.963344 2.821502 3.792896 3.884270 3.857342 3.623435 4.013822 3.122011 3.556645 3.229136 4.123861 3.579713 3.196577 4.182701 4.649328 5.319902 2.861302 3.615080 2.668485 3.208309 1.693930 6.396874 7.175330 5.957123 0.000000 3.670199 5.004699 3.089432 3.415971 3.917467 4.130706 3.498167 4.708642 2.355079 3.238014 2.675082 4.655435 4.156334 3.084387 4.832803 5.370007 5.941512 1.947539 2.651609 3.121669 3.697020 2.242446 6.813770 7.566780 6.255646 0.972337 0.000000 2.941366 4.125416 1.901299 3.231268 3.379670 3.375422 3.357001 3.205407 3.008230 3.716659 3.481654 3.751077 3.417935 3.491737 3.667392 3.921635 4.513806 3.058931 3.865187 3.047980 3.734273 2.181868 5.510974 6.321045 5.063442 0.969991 1.528128 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:-.4539,-1.2713,-.0946;-1.6953,-1.8641,-.2892;-.4751,-.4996,1.0994;.5747,-2.2264,-.0177;-.1526,-.3738,-1.256;-.5227,.6179,-1.1723;.8328,-.2789,-1.472;-2.0808,1.0851,1.6121;2.3039,-1.961,.4308;2.3481,.1634,-1.6629;2.8964,-.347,-1.0428;-.8628,1.9904,-1.0007;-.0433,2.4333,-.7113;2.372,1.0854,-1.3455;-1.513,2.0289,-.2522;-2.5851,1.6591,1.0229;-3.2672,1.0638,.6491;3.1257,-1.4475,.5368;3.8244,-2.0719,.7553;1.795,2.5347,-.2291;2.2399,3.3774,-.0961;1.8863,2.0148,.6123;-4.0719,-.3927,-.0821;-4.6246,-.4122,-.8684;-3.3635,-1.0401,-.2276;1.9192,.8146,1.8073;2.5211,.0889,1.5697;1.0437,.397,1.8095; 0.7398370 0.4549667 0.3638647 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= 3.13D-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 -936.519813398106 -936.561164425302 -0.041351027196 -936.561390944190 -0.000226518888 -936.561701978254 -0.000311034064 -936.561720441584 -0.000018463330 -936.561721797190 -0.000001355606 -936.561721908252 -0.000000111062 -936.561721923360 -0.000000015108 -936.561721923549 -0.000000000189 -936.561721923682 -0.000000000133 -936.561721924 10 9.335031864799e+02 -4.137490367782e+03 1.309151886121e+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. PT2415.900S Fri May 5 11:01:04 2023 -24.66366 -24.66063 -24.65644 -19.16998 -19.16951 -19.15437 -19.14604 -19.14096 -19.13855 -19.13819 -19.12751 -6.87228 -1.21624 -1.17547 -1.17101 -1.07253 -1.05867 -1.04549 -1.03449 -1.03024 -1.02656 -1.02204 -1.00966 -0.60612 -0.58804 -0.58426 -0.57092 -0.55774 -0.55482 -0.55271 -0.55209 -0.53988 -0.53057 -0.51681 -0.51204 -0.45850 -0.45098 -0.44159 -0.43465 -0.43237 -0.42867 -0.41807 -0.41465 -0.40918 -0.40472 -0.39461 -0.38630 -0.38198 -0.37800 -0.36423 -0.35322 -0.34363 -0.34090 -0.33699 -0.33468 -0.32016 -0.02194 -0.00071 0.01048 0.02885 0.04598 0.05004 0.06555 0.07760 0.08598 0.08934 0.09830 0.10692 0.12461 0.12927 0.13295 0.13718 0.14166 0.14385 0.15231 0.15502 0.15785 0.16310 0.17185 0.17734 0.18430 0.19040 0.19498 0.19899 0.20104 0.20677 0.21271 0.21911 0.22064 0.23007 0.23166 0.23403 0.24206 0.24492 0.24972 0.25457 0.25998 0.26191 0.26821 0.27716 0.27813 0.28476 0.28818 0.29294 0.29416 0.31319 0.31579 0.33006 0.33687 0.34401 0.34972 0.36059 0.37015 0.38120 0.39177 0.40127 0.40673 0.40996 0.41560 0.42449 0.43770 0.45672 0.46385 0.47377 0.47875 0.48242 0.49155 0.50241 0.51014 0.51490 0.51888 0.52454 0.52977 0.53640 0.55073 0.55869 0.57130 0.57995 0.58698 0.59605 0.60351 0.60686 0.61140 0.62043 0.64485 0.64605 0.65970 0.66509 0.66928 0.67825 0.68911 0.69587 0.70912 0.71949 0.72807 0.73246 0.74263 0.75450 0.76436 0.76651 0.79490 0.79703 0.80542 0.82458 0.83382 0.83805 0.84349 0.84600 0.85693 0.86499 0.87205 0.88159 0.89325 0.89829 0.91124 0.91608 0.92343 0.92898 0.94022 0.95236 0.95519 0.96276 0.97089 0.98033 0.98792 0.99415 0.99966 1.00665 1.01543 1.01749 1.01960 1.02981 1.03640 1.04593 1.05069 1.05830 1.07827 1.07966 1.08877 1.09235 1.10226 1.10501 1.11355 1.12717 1.13236 1.13910 1.14557 1.15244 1.16485 1.18209 1.18678 1.19433 1.20061 1.20470 1.21264 1.22475 1.23024 1.24644 1.25651 1.25844 1.26859 1.27369 1.28405 1.29607 1.30288 1.31749 1.32727 1.33597 1.33718 1.34716 1.35372 1.36479 1.37708 1.37842 1.39141 1.39550 1.40715 1.41448 1.42717 1.43882 1.44439 1.45087 1.45682 1.47124 1.48434 1.49203 1.50647 1.51075 1.51689 1.53208 1.53876 1.54739 1.56068 1.56973 1.57753 1.58323 1.59859 1.60609 1.62437 1.63306 1.64209 1.65863 1.67036 1.68189 1.69243 1.72571 1.74903 1.74914 1.75668 1.77355 1.79253 1.81523 1.82803 1.83922 1.84252 1.87569 1.89603 1.91567 1.92163 1.94654 1.94847 1.97591 2.01361 2.03696 2.05637 2.06054 2.08257 2.09069 2.10107 2.12432 2.13889 2.19361 2.22139 2.24106 2.25578 2.26825 2.30539 2.34221 2.35402 2.38478 2.42742 2.50858 2.57709 2.60455 2.63458 2.66530 2.67256 2.69356 2.72330 2.73855 2.75821 2.77096 2.77776 2.80236 2.81059 2.84077 2.84532 2.86347 2.89198 2.93581 2.96004 3.04154 3.05914 3.07029 3.10571 3.13676 3.14662 3.15822 3.17476 3.19242 3.19999 3.20869 3.23621 3.25358 3.26157 3.28312 3.31646 3.32595 3.32926 3.35292 3.36006 3.36675 3.37604 3.38545 3.40121 3.41847 3.43110 3.43354 3.44730 3.45190 3.45540 3.46157 3.47267 3.47869 3.48404 3.49164 3.49768 3.51114 3.52772 3.54287 3.56059 3.57018 3.59727 3.63894 3.66604 3.67562 3.72061 3.78463 3.80402 3.82372 3.82926 3.85131 3.88959 3.92025 3.98883 4.00080 4.02821 4.04999 4.09098 4.11071 4.11339 4.12222 4.14348 4.15835 4.17261 4.19719 4.20806 4.22619 4.24856 4.26175 4.28978 4.30061 4.30863 4.31647 4.33578 4.35489 4.38293 4.39134 4.41080 4.60730 4.61958 4.62769 4.62932 4.64771 4.66168 4.68301 4.69421 4.70246 4.71067 4.71370 4.72692 4.74289 4.74770 4.76087 4.78114 4.78955 4.79767 4.82286 4.83225 4.84617 4.84957 4.86171 4.88684 4.91020 4.92437 4.94601 4.96926 4.98268 5.00659 5.03547 5.05600 5.05721 5.07269 5.07658 5.09325 5.09746 5.11845 5.12084 5.13346 5.14689 5.15917 5.17509 5.17977 5.19236 5.21217 5.22039 5.23493 5.24138 5.26943 5.27251 5.28140 5.29042 5.29976 5.30743 5.31510 5.32371 5.33633 5.34562 5.34909 5.36540 5.36628 5.39993 5.40924 5.41693 5.42977 5.43401 5.44926 5.46378 5.47110 5.47915 5.48071 5.49635 5.51788 5.54112 5.55255 5.56951 5.57781 5.58941 5.59435 5.60639 5.61342 5.63194 5.65471 5.67439 5.70261 5.70893 5.73465 5.74078 5.74930 5.75682 5.75846 5.76727 5.77254 5.81170 5.81752 5.86222 5.88031 5.93193 6.09345 6.43796 6.49185 6.50947 6.53114 6.55058 6.62696 6.63543 6.63894 6.64618 6.65357 6.66883 6.70392 6.73040 6.75099 6.77824 6.81838 6.85942 6.87303 6.91000 6.92708 6.93843 6.94307 6.95076 6.98158 6.98807 6.99355 7.00126 7.01346 7.02430 7.03318 7.04805 7.06644 7.08115 7.11310 7.14190 7.15098 7.16276 7.22894 7.35788 7.36293 7.42112 7.45218 7.48348 7.65692 8.03980 8.06268 14.32040 14.33850 14.34989 14.36944 14.37963 14.38534 14.39594 14.39975 14.40252 14.41146 14.41602 14.42026 14.42581 14.43329 14.43995 14.45235 14.45635 14.45892 14.46389 14.46630 14.47988 14.49155 14.49992 14.57150 14.64917 14.65582 14.65764 14.66836 14.67549 14.69286 14.71904 14.75894 14.93367 15.01306 15.03265 15.04386 15.05493 15.07366 15.08086 15.08743 16.00616 19.33776 19.35207 19.35712 19.36472 19.37942 19.39110 19.39699 19.43122 19.46067 19.50210 19.52092 19.58073 19.59482 19.64291 19.66722 49.98714 49.99819 50.00404 50.03329 50.03881 50.04484 50.05787 50.13490 66.98842 67.06301 67.07787 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 1.148346 -0.460101 -0.385669 -0.385448 -1.066694 0.643835 0.535433 0.245670 0.341448 -0.623794 0.291304 -0.831120 0.362042 0.320324 0.462111 -0.612082 0.375723 -0.619316 0.281829 -0.717422 0.274746 0.439581 -0.613136 0.235302 0.359843 -0.591012 0.299669 0.288586 -0.00000 3.6868 0.4234 0.1189 3.7129 -59.5257 -70.7669 -81.0300 0.2878 8.9672 -2.1566 10.9151 -0.3260 -10.5891 0.2878 8.9672 -2.1566 29.6312 17.5020 7.4083 57.0897 -31.0720 -20.2684 -16.4268 -12.8826 4.0829 -10.6844 -1693.8152 -940.3724 -551.2752 -58.7325 229.1360 70.4353 -17.7184 4.9234 -8.3865 -420.9229 -443.4275 -278.3394 -32.6470 23.2729 -0.8425 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-057 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5617219 RMSD=3.560e-09 Dipole=-1.410804,-0.0393712,0.3767779 Quadrupole=10.0499855,0.4326513,-10.4826369,2.1601253,0.6630595,0.606605 PG=C01[X(B1F3H16O8)] 0 0.6390783791 -1.1052295137 0.081077511 0 1.9684424515 -1.4883626566 -0.0463957332 0 0.1882681331 -0.5316108781 -1.1392870775 0 -0.1867141574 -2.1903734494 0.4226369608 0 0.5255996204 -0.087830203 1.1752206225 0 0.6785193029 0.9196442952 0.8769912867 0 -0.3597969949 -0.0941697314 1.6677908061 0 1.2827840305 1.1563754093 -2.28178207 0 -1.9908947783 -2.2326021793 0.4927055181 0 -1.8128776543 0.164362083 2.2594902592 0 -2.4159037692 -0.5048474233 1.8933551552 0 0.7120197781 2.2822695435 0.4634131089 0 -0.2199188512 2.56082356 0.3895985836 0 -2.0853641957 1.0145031667 1.8666878118 0 1.1078565519 2.2917656916 -0.4463134426 0 1.8246091313 1.8770840067 -1.9383403157 0 2.6772237441 1.4439667419 -1.7266178338 0 -2.885680553 -1.8569068375 0.5856854497 0 -3.4977147958 -2.5958850603 0.6576037727 0 -2.1079989599 2.3381995572 0.4784969549 0 -2.7120263761 3.0825467936 0.3963037397 0 -2.3406046567 1.6869793022 -0.2345069282 0 3.8962485541 0.239652995 -1.1206398595 0 4.642702536 0.416380143 -0.5411971558 0 3.3816269011 -0.4668754501 -0.6985607101 0 -2.4992007221 0.3232271815 -1.2266888242 0 -2.8737733942 -0.4313997067 -0.7412271572 0 -1.6010259279 0.031940067 -1.4487626073