Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF76 gas EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 35 35 238 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(H14O7)] C1[X(H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.6131,1.5152,-1.7848;.392,2.1698,-2.4485;.2939,1.8591,-.9286;2.3975,.5913,-.284;-1.9711,.6659,1.6792;-1.8452,-.2311,1.2484;-1.5748,-1.5741,.4296;-.7023,-1.9326,.6664;-2.8624,.9387,1.4556;-1.4495,-1.3626,-.5159;2.2263,.3321,.6259;1.5013,.9225,.8943;-.5235,-1.0417,-2.0909;.2046,-1.6241,-1.8576;-.1483,-.1452,-2.045;1.1698,-2.1577,.3987;1.5879,-1.28,.5342;1.71,-2.7891,.8751;-.0025,2.0745,.8117;-.7979,1.5707,1.1637;.0752,2.8778,1.3288; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071362/Gau-35212.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071362/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF76/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-solo/ CONF76 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 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 (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 1 1 1 3 4 5 5 5 6 7 7 8 10 11 11 12 13 13 16 16 19 19 2 3 15 19 11 6 9 20 7 8 10 16 13 12 17 19 14 15 17 18 20 21 0.9581 0.9764 1.8452 1.7784 0.9614 1.003 0.9585 1.5687 1.596 0.9725 0.977 1.9045 1.855 0.9727 1.7363 1.8962 0.9611 0.9729 0.9817 0.9578 1.0052 0.9585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 6 6 9 6 6 8 7 7 4 4 12 11 10 10 14 8 8 17 3 3 3 12 12 20 1 1 1 3 5 5 5 7 7 7 8 10 11 11 11 12 13 13 13 16 16 16 19 19 19 19 19 19 3 15 15 19 9 20 20 8 10 10 16 13 12 17 17 19 14 15 15 17 18 18 12 20 21 20 21 21 106.9384 114.9517 107.7993 162.7969 105.7315 106.3071 117.0395 109.71 109.6357 101.5632 153.0302 157.3918 103.3155 105.4134 107.7025 161.4044 93.8533 108.1701 104.758 107.0737 124.2242 106.2922 80.6146 114.4478 128.0172 107.9266 114.9216 107.1727 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 A31 A32 A33 A34 A35 A36 5 1 11 5 5 1 11 5 6 15 17 20 6 15 17 20 7 13 16 19 7 13 16 19 1 5 5 13 1 5 5 13 -1 -1 -1 -1 -2 -2 -2 -2 173.9088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.1507 177.5826 176.1679 181.1582 184.2643 174.2165 183.4343 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2 15 2 2 3 3 1 1 1 9 9 20 20 6 6 6 9 9 9 6 10 6 8 7 7 7 7 4 17 4 4 12 12 11 11 11 1 1 1 1 1 1 3 3 3 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 10 10 11 11 11 11 11 11 12 12 12 3 3 13 13 13 13 19 19 19 7 7 7 7 19 19 19 19 19 19 8 8 10 10 16 16 13 13 12 12 16 16 16 16 19 19 19 19 19 10 14 10 14 12 20 21 8 10 8 10 3 12 21 3 12 21 16 16 13 13 17 18 14 15 19 19 8 18 8 18 3 20 21 -169.7149 66.1647 -123.1929 139.1524 -3.8356 -101.4903 16.7976 -88.7214 131.1848 -176.2383 74.1578 60.2826 -49.3213 43.4673 -42.5679 -166.677 -73.7982 -159.8334 76.0575 -95.0453 20.9084 100.2402 -15.768 66.1192 -169.5584 30.3045 -76.6026 24.6368 -86.6013 -103.191 120.7468 5.575 -130.4872 -5.4453 107.3483 -133.147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 245 A 238 A 364 245 389.7177842662 21 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= 238 RedAO= T EigKep= 4.12D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 19 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00276 0.00302 0.00356 0.00440 0.00647 0.00744 0.00830 0.01180 0.01330 0.01448 0.01965 0.02274 0.02447 0.02594 0.03286 0.03666 0.04363 0.05053 0.05284 0.05486 0.05842 0.06002 0.06221 0.06387 0.06816 0.06971 0.07884 0.08040 0.08728 0.08864 0.09597 0.09688 0.10784 0.11282 0.11476 0.12268 0.12742 0.13532 0.14759 0.15716 0.17252 0.19389 0.45863 0.46616 0.49294 0.50657 0.51430 0.52090 0.52572 0.53832 0.55208 0.55594 0.55794 0.55910 0.55965 0.60550 -2.81265020e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 1.81691 1.85104 3.62680 3.44263 1.83003 1.88435 1.81574 3.11235 3.12742 1.83582 1.85147 3.79874 3.53184 1.83937 3.29571 3.71080 1.83165 1.83752 1.86402 1.81655 1.88402 1.81726 1.87228 2.09104 1.93390 2.73989 1.86282 1.89292 2.19514 1.96580 1.92093 1.77209 2.53672 2.68513 1.78451 1.86791 1.94127 2.68066 1.56892 1.92978 1.83167 1.87506 2.26630 1.86511 1.36853 2.00314 2.21972 1.89625 2.05481 1.86353 3.02556 3.01231 3.03912 3.03594 3.12597 3.26412 2.93977 3.24507 -2.79747 1.17390 -2.25329 2.40830 -0.04878 -1.67038 0.23455 -1.60428 2.26168 -2.78923 1.55694 1.10696 -0.83006 0.74617 -0.70184 -2.92196 -1.47509 -2.92310 1.13996 -1.70779 0.34594 1.77930 -0.30661 1.24348 -2.75059 0.39441 -1.45475 0.30706 -1.68145 -1.70543 2.02492 0.18810 -2.36473 -0.07372 1.88927 -2.27453 0.00000 -0.00000 0.00002 -0.00003 -0.00000 -0.00000 -0.00001 -0.00002 0.00001 -0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00008 -0.00000 0.00001 -0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00003 0.00001 -0.00004 0.00004 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00002 0.00000 0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00019 0.00003 -0.00001 0.00000 0.00032 0.00014 0.00001 -0.00006 0.00074 0.00041 -0.00001 -0.00015 0.00109 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00004 0.00004 0.00024 -0.00018 0.00052 -0.00009 -0.00048 -0.00001 -0.00003 -0.00020 0.00013 -0.00046 0.00030 0.00007 0.00022 0.00032 -0.00064 0.00045 -0.00023 -0.00001 -0.00024 -0.00020 -0.00004 -0.00035 0.00030 0.00039 -0.00022 0.00050 -0.00056 0.00008 0.00038 -0.00023 0.00056 -0.00014 -0.00004 0.00004 -0.00013 -0.00118 -0.00139 -0.00011 -0.00060 0.00002 -0.00047 0.00133 0.00175 0.00176 -0.00014 -0.00017 0.00028 0.00025 -0.00048 -0.00020 -0.00030 0.00013 0.00040 0.00031 -0.00117 -0.00135 0.00076 0.00082 0.00114 0.00050 -0.00030 -0.00045 0.00070 0.00028 -0.00022 0.00042 0.00007 0.00071 -0.00082 -0.00059 -0.00116 0.00000 0.00004 0.00014 -0.00066 -0.00001 0.00001 -0.00001 -0.00031 -0.00013 -0.00001 0.00006 0.00005 -0.00071 -0.00002 -0.00009 0.00015 0.00002 -0.00000 -0.00000 -0.00001 0.00001 -0.00004 -0.00006 -0.00006 0.00008 0.00045 0.00006 0.00021 -0.00026 0.00008 -0.00006 0.00015 -0.00012 0.00023 0.00004 -0.00045 0.00021 -0.00021 -0.00030 -0.00006 0.00001 -0.00011 0.00000 0.00005 0.00013 -0.00007 -0.00034 -0.00012 -0.00019 0.00046 -0.00008 -0.00003 0.00002 -0.00014 0.00021 0.00017 -0.00008 0.00007 -0.00027 -0.00020 -0.00005 0.00032 -0.00008 0.00029 0.00035 0.00042 0.00016 -0.00018 -0.00037 0.00003 -0.00016 0.00005 0.00001 0.00004 -0.00000 -0.00004 -0.00002 0.00023 0.00028 0.00007 -0.00008 0.00003 -0.00003 -0.00000 0.00011 -0.00022 0.00019 -0.00012 -0.00010 -0.00021 -0.00020 0.00005 0.00002 0.00040 -0.00000 0.00002 0.00012 -0.00047 0.00002 0.00000 -0.00000 0.00000 0.00002 -0.00000 0.00001 0.00079 -0.00031 -0.00003 -0.00024 0.00125 0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00000 -0.00002 0.00018 -0.00010 0.00097 -0.00004 -0.00027 -0.00027 0.00005 -0.00025 0.00027 -0.00058 0.00053 0.00011 -0.00023 0.00054 -0.00085 0.00015 -0.00029 -0.00000 -0.00035 -0.00020 0.00001 -0.00022 0.00022 0.00005 -0.00035 0.00031 -0.00010 0.00000 0.00035 -0.00021 0.00042 0.00007 0.00014 -0.00004 -0.00006 -0.00145 -0.00159 -0.00016 -0.00028 -0.00006 -0.00018 0.00168 0.00218 0.00192 -0.00033 -0.00054 0.00030 0.00009 -0.00043 -0.00019 -0.00026 0.00013 0.00036 0.00029 -0.00095 -0.00107 0.00083 0.00074 0.00118 0.00047 -0.00031 -0.00033 0.00048 0.00047 -0.00034 0.00031 -0.00014 0.00051 -0.00077 -0.00057 -0.00076 1.81691 1.85106 3.62693 3.44215 1.83005 1.88435 1.81574 3.11235 3.12744 1.83582 1.85148 3.79953 3.53153 1.83934 3.29546 3.71204 1.83165 1.83751 1.86404 1.81655 1.88404 1.81726 1.87226 2.09122 1.93381 2.74087 1.86278 1.89266 2.19486 1.96584 1.92068 1.77236 2.53613 2.68565 1.78462 1.86768 1.94180 2.67981 1.56907 1.92949 1.83167 1.87470 2.26610 1.86512 1.36831 2.00337 2.21978 1.89590 2.05512 1.86343 3.02557 3.01266 3.03891 3.03635 3.12604 3.26426 2.93973 3.24501 -2.79892 1.17231 -2.25345 2.40802 -0.04884 -1.67056 0.23623 -1.60210 2.26360 -2.78955 1.55640 1.10726 -0.82997 0.74575 -0.70202 -2.92222 -1.47496 -2.92274 1.14025 -1.70874 0.34487 1.78012 -0.30587 1.24465 -2.75012 0.39410 -1.45508 0.30755 -1.68097 -1.70577 2.02523 0.18796 -2.36422 -0.07449 1.88871 -2.27529 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000015 0.001504 0.000490 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.383143e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 3 4 5 5 5 6 7 7 8 10 11 11 12 13 13 16 16 19 19 2 3 15 19 11 6 9 20 7 8 10 16 13 12 17 19 14 15 17 18 20 21 0.9615 0.9795 1.9192 1.8218 0.9684 0.9972 0.9608 1.647 1.655 0.9715 0.9798 2.0102 1.869 0.9734 1.744 1.9637 0.9693 0.9724 0.9864 0.9613 0.997 0.9617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 6 6 9 6 6 8 7 7 4 4 12 11 10 10 14 8 8 17 3 3 3 12 12 20 1 1 1 3 5 5 5 7 7 7 8 10 11 11 11 12 13 13 13 16 16 16 19 19 19 19 19 19 3 15 15 19 9 20 20 8 10 10 16 13 12 17 17 19 14 15 15 17 18 18 12 20 21 20 21 21 107.2735 119.8079 110.8046 156.9843 106.7317 108.4566 125.772 112.632 110.0613 101.5334 145.3433 153.8464 102.2447 107.0233 111.2265 153.5905 89.8925 110.5681 104.9472 107.4329 129.8492 106.8632 78.411 114.7717 127.1808 108.6469 117.7318 106.7723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A29 A30 A31 A32 A33 A34 A35 5 1 11 5 5 1 11 6 15 17 20 6 15 17 7 13 16 19 7 13 16 1 5 5 13 1 5 5 -1 -1 -1 -1 -2 -2 -2 173.352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.5927 174.1286 173.9464 179.1051 187.0202 168.4364 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 2 15 2 2 3 3 1 1 1 9 9 20 20 6 6 6 9 9 9 6 10 6 8 7 7 7 7 4 17 4 4 12 12 11 11 1 1 1 1 1 1 3 3 3 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 10 10 11 11 11 11 11 11 12 12 3 3 13 13 13 13 19 19 19 7 7 7 7 19 19 19 19 19 19 8 8 10 10 16 16 13 13 12 12 16 16 16 16 19 19 19 19 10 14 10 14 12 20 21 8 10 8 10 3 12 21 3 12 21 16 16 13 13 17 18 14 15 19 19 8 18 8 18 3 20 -160.2835 67.2598 -129.1041 137.9854 -2.795 -95.7055 13.4387 -91.9182 129.5847 -159.8108 89.2061 63.4243 -47.5587 42.7526 -40.2123 -167.416 -84.5164 -167.4813 65.315 -97.8494 19.8206 101.9462 -17.5673 71.246 -157.5972 22.5981 -83.3511 17.5935 -96.3398 -97.7142 116.0192 10.7774 -135.4892 -4.2237 108.2475 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0177719361 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.6131,1.5152,-1.7848;.392,2.1698,-2.4485;.2939,1.8591,-.9286;2.3975,.5913,-.284;-1.9711,.6659,1.6792;-1.8452,-.2311,1.2484;-1.5748,-1.5741,.4296;-.7023,-1.9326,.6664;-2.8624,.9387,1.4556;-1.4496,-1.3626,-.5159;2.2263,.3321,.6259;1.5013,.9225,.8943;-.5235,-1.0417,-2.0909;.2046,-1.6241,-1.8576;-.1483,-.1452,-2.045;1.1698,-2.1577,.3987;1.5879,-1.28,.5342;1.71,-2.7891,.8751;-.0025,2.0745,.8117;-.7979,1.5707,1.1637;.0752,2.8778,1.3288; 0.000000 0.958094 0.000000 0.976364 1.554447 0.000000 2.508006 3.346539 2.539359 0.000000 4.404398 4.988338 3.654342 4.790014 0.000000 4.277078 4.943327 3.699174 4.585275 1.003027 0.000000 4.385771 5.115575 4.138108 4.580090 2.595428 1.596005 0.000000 4.430153 5.265917 4.232429 4.108762 3.063939 2.130692 0.972477 0.000000 4.786599 5.229535 4.061171 5.550948 0.958530 1.564030 3.004172 3.678744 0.000000 3.761222 4.427659 3.686385 4.321039 3.034048 2.133018 0.977012 1.510353 3.343527 0.000000 3.132613 4.024150 2.912460 0.961394 4.340391 4.157104 4.256801 3.702325 5.191422 4.205672 0.000000 2.884078 3.736466 2.378733 1.516966 3.569270 3.557419 3.988921 3.613781 4.399685 3.989775 0.972703 0.000000 2.814925 3.358580 3.230191 3.803169 4.384668 3.681738 2.782438 2.903188 4.687254 1.855038 4.102414 4.107297 0.000000 3.166637 3.844233 3.606075 3.491850 4.741956 3.973527 2.898254 2.699635 5.191445 2.145799 3.752538 3.967309 0.961076 0.000000 1.845163 2.411247 2.336520 3.181949 4.224946 3.705874 3.193845 3.294456 4.560194 2.348073 3.605568 3.535679 0.972950 1.531894 0.000000 4.309105 5.238290 4.320222 3.087148 4.413360 3.677466 2.806080 1.904489 5.192629 2.886133 2.714259 3.137407 3.211088 2.511434 3.429211 0.000000 3.760458 4.714656 3.697073 2.196906 4.214761 3.660100 3.178058 2.385065 5.057353 3.214939 1.736315 2.233395 3.377285 2.784334 3.309741 0.981656 0.000000 5.177402 6.113487 5.183131 3.639107 5.112143 4.395643 3.530459 2.568335 5.927911 3.735316 3.173432 3.717485 4.103562 3.330338 4.355518 0.957800 1.551955 0.000000 2.726434 3.285352 1.778414 3.026605 2.571382 2.983605 3.991293 4.070304 3.143783 3.958558 2.835106 1.896166 4.290386 4.565867 3.620644 4.410946 3.722746 5.156641 0.000000 3.269213 3.850045 2.377572 3.642189 1.568660 2.085748 3.321474 3.539658 2.178662 3.442385 3.311942 2.403994 4.182418 4.509929 3.696239 4.284619 3.770228 5.037880 1.005191 0.000000 3.440961 3.856091 2.486195 3.636230 3.033544 3.655043 4.832216 4.917593 3.522093 4.869159 3.406122 2.458824 5.235971 5.516906 4.535519 5.236364 4.495182 5.915379 0.958489 1.580520 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2136,-1.6234,1.3345;-1.7509,-1.8593,2.0919;-1.6868,-.9134,.8601;-.5613,-2.2005,-1.0174;-.9027,2.5025,-.1749;.0504,2.2325,-.0174;1.5043,1.6642,.3149;1.8108,1.1,-.4154;-1.1266,3.0965,.5433;1.4457,1.021,1.048;-.4494,-1.535,-1.7022;-1.0674,-.8328,-1.4352;1.3715,-.6432,1.8642;1.901,-1.0714,1.1861;.4752,-1.0015,1.7418;2.0558,-.583,-1.2725;1.1633,-.9259,-1.4948;2.5969,-.7171,-2.0514;-2.175,.2764,-.3683;-1.7257,1.1714,-.2824;-3.0516,.4327,-.7231; 1.1199977 1.0751823 0.9063308 -19.14419 -19.14305 -19.13405 -19.12740 -19.12655 -19.11452 -19.11016 -1.04387 -1.03130 -1.02883 -1.02058 -1.01104 -1.00647 -0.99384 -0.56750 -0.55918 -0.54373 -0.54204 -0.54065 -0.52816 -0.51633 -0.45000 -0.43475 -0.42762 -0.39880 -0.39598 -0.38614 -0.36539 -0.34550 -0.33916 -0.33035 -0.32843 -0.32536 -0.31344 -0.30478 -0.00902 0.02712 0.03152 0.04595 0.06728 0.07539 0.09592 0.10687 0.11149 0.12817 0.13087 0.14155 0.14348 0.15209 0.16301 0.16542 0.17315 0.18230 0.19100 0.19445 0.20538 0.21474 0.22758 0.23636 0.24174 0.24803 0.24992 0.25670 0.25921 0.26738 0.27154 0.28095 0.29078 0.30245 0.31350 0.32791 0.33874 0.36026 0.40985 0.41874 0.44013 0.46014 0.49476 0.50277 0.51027 0.52737 0.54081 0.54694 0.56028 0.56782 0.57734 0.58558 0.61389 0.63349 0.63652 0.64338 0.92078 0.93428 0.94656 0.95524 0.96261 0.97238 0.98011 1.00210 1.00939 1.01262 1.01970 1.02780 1.04771 1.05339 1.05703 1.06193 1.08033 1.08490 1.09315 1.11738 1.13070 1.19664 1.24459 1.25402 1.25615 1.26578 1.29243 1.31020 1.31782 1.32343 1.33077 1.34933 1.36212 1.38453 1.41228 1.42091 1.44531 1.45537 1.46865 1.48869 1.50864 1.57112 1.58173 1.59931 1.60738 1.62229 1.66990 1.67926 1.69325 1.71829 1.74849 1.75358 1.76245 1.77762 1.80723 1.86604 2.00906 2.01687 2.02567 2.03611 2.05531 2.06105 2.20960 2.22835 2.25535 2.30286 2.32849 2.35023 2.37686 2.40629 2.48135 2.50238 2.52169 2.53815 2.57848 2.60931 2.63139 2.66901 2.68828 2.72287 2.74279 2.77952 2.79206 2.82803 3.05917 3.08076 3.08705 3.09806 3.10986 3.11452 3.12020 3.13638 3.14917 3.16148 3.16643 3.18028 3.18820 3.21654 3.29344 3.30206 3.30716 3.31765 3.34375 3.35505 3.38813 3.63917 3.67528 3.69271 3.71098 3.72898 3.74480 3.77308 3.89385 3.89611 3.90491 3.91245 3.91449 3.92546 3.95433 4.96717 4.97432 4.98134 4.99340 5.00543 5.01996 5.04454 5.34525 5.36534 5.40931 5.41190 5.42354 5.47226 5.49926 5.64595 5.66847 5.66955 5.67978 5.68681 5.70105 5.71168 49.86450 49.88938 49.89762 49.91304 49.91702 49.93294 49.94867 1-A. -3.5506 -0.9337 -0.0358 3.6715 -37.8742 -47.3427 -48.5914 -4.2553 -10.2460 0.5502 6.7285 -2.7400 -3.9886 -4.2553 -10.2460 0.5502 -29.8978 -2.8340 -3.2751 -13.8871 -7.5375 -16.4908 -6.5879 1.3912 18.9251 6.1238 -561.1226 -618.5468 -472.5209 -31.5825 -32.8947 -34.7288 32.8591 -89.5670 -22.0533 -222.5572 -148.8021 -182.6471 -8.2590 -36.6829 7.7570 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.7018,1.5187,-1.7357;.665,2.1681,-2.4437;.3118,1.9344,-.9391;2.1489,.6391,-.4452;-2.0615,.7166,1.6881;-1.947,-.18,1.2669;-1.6217,-1.5857,.4564;-.7784,-1.9859,.7257;-2.9998,.9207,1.6536;-1.4555,-1.3969,-.4905;2.1457,.3301,.4725;1.4812,.9106,.8835;-.3604,-1.1482,-1.9845;.3404,-1.661,-1.5539;-.023,-.2367,-2.0127;1.17,-2.1955,.2777;1.6079,-1.3288,.4508;1.7922,-2.8797,.5402;-.0291,2.1648,.8356;-.8434,1.696,1.1689;.0491,2.9788,1.3415; 0.000000 0.961469 0.000000 0.979530 1.563074 0.000000 2.129080 2.921247 2.301410 0.000000 4.472323 5.158746 3.744027 4.720638 0.000000 4.349413 5.109301 3.799891 4.514296 0.997152 0.000000 4.454370 5.266045 4.251701 4.469962 2.647850 1.654960 0.000000 4.531171 5.420744 4.396435 4.102588 3.142625 2.218110 0.971474 0.000000 5.054338 5.636861 4.326185 5.567125 0.960849 1.571371 3.100683 3.774077 0.000000 3.834752 4.584905 3.797660 4.139975 3.095269 2.193449 0.979756 1.511387 3.514719 0.000000 2.893750 3.751698 2.815944 0.968409 4.396253 4.200141 4.226560 3.738769 5.312157 4.108345 0.000000 2.799545 3.649365 2.395310 1.511641 3.638060 3.617850 4.005251 3.677044 4.546641 3.979545 0.973351 0.000000 2.881405 3.501516 3.323701 3.443913 4.456363 3.745195 2.782135 2.867264 4.947926 1.868969 3.808239 3.981893 0.000000 3.205327 3.944570 3.647681 3.128988 4.683226 3.922081 2.810136 2.559995 5.301847 2.103741 3.365994 3.722295 0.969268 0.000000 1.919222 2.538185 2.445062 2.817996 4.331364 3.802812 3.236129 3.336032 4.862380 2.390708 3.346742 3.459321 0.972372 1.539862 0.000000 4.250715 5.167497 4.390151 3.084875 4.572972 3.841449 2.863117 2.010207 5.384293 2.849753 2.714552 3.179933 2.925155 2.080564 3.241339 0.000000 3.702673 4.636338 3.776231 2.228966 4.379377 3.824043 3.239832 2.490383 5.266632 3.205474 1.744013 2.284337 3.136439 2.394911 3.149781 0.986399 0.000000 5.070904 5.971146 5.249274 3.671556 5.394590 4.668857 3.651876 2.727891 6.216524 3.715956 3.229873 3.818469 3.742395 2.824534 4.098451 0.961278 1.564341 0.000000 2.750114 3.351933 1.821759 2.951512 2.637184 3.059787 4.092236 4.219210 3.322933 4.059431 2.868301 1.963670 4.363295 4.525769 3.725588 4.556436 3.877184 5.371253 0.000000 3.294780 3.943195 2.415537 3.560332 1.646984 2.178698 3.447155 3.709042 2.342206 3.562912 3.359307 2.470200 4.273905 4.481527 3.811947 4.471213 3.959003 5.317710 0.996982 0.000000 3.468028 3.919718 2.522111 3.616027 3.113271 3.737383 4.940665 5.070789 3.691736 4.976698 3.488050 2.556995 5.316233 5.476887 4.647123 5.400208 4.666790 6.164620 0.961653 1.572286 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.6332,-1.978,1.2296;-1.0031,-2.5414,1.9153;-1.3715,-1.4568,.8518;.1224,-2.1568,-.7529;-1.7344,2.1383,-.1287;-.7524,2.2018,.0327;.8739,2.1153,.3268;1.3691,1.7375,-.4188;-2.1522,2.7796,.4522;1.0534,1.4603,1.033;.1041,-1.5965,-1.5425;-.7299,-1.1074,-1.4294;1.5972,-.2088,1.6743;2.1053,-.3534,.8616;.8651,-.8472,1.6293;2.2109,.0746,-1.1717;1.4801,-.5296,-1.4435;2.9091,-.0205,-1.8256;-2.2466,-.4366,-.3779;-2.14,.5472,-.2565;-3.1311,-.5789,-.7274; 1.1557501 1.0984862 0.8493994 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 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= 238 RedAO= T EigKep= 4.92D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 -1.39693153e+00 -3.67343222e-01 -1.40801863e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 0.001573362 -0.004411271 -0.000146014 -0.000288501 0.002567858 -0.002394614 -0.000802496 0.002375707 0.002899946 0.001023295 0.001852677 -0.003872664 0.000620576 0.000012825 0.001215115 -0.001042228 -0.000608344 -0.000031232 -0.001039085 -0.000660848 0.001333137 0.002232118 -0.001834889 0.000395802 -0.003569575 0.000731316 0.000419918 -0.000382194 0.000046270 -0.002866835 0.000144277 -0.002817997 0.001441077 -0.002046268 0.002782245 0.000634586 -0.004017983 -0.000409493 0.000397155 0.003501632 -0.002913812 0.000784091 0.001754538 0.002610710 -0.000772969 -0.004742879 -0.000464536 -0.002441036 0.002450349 0.001792554 0.001200479 0.002126385 -0.002569377 0.001360669 0.002751439 -0.001878837 -0.001799164 -0.000479557 0.000953763 0.000675816 0.000232796 0.002843479 0.001566736 0.004742879 0.002011903 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.322209164988 -535.322214071287 -0.000004906299 -535.322214051227 0.000000020061 -535.322214142921 -0.000000091695 -535.322214144701 -0.000000001779 -535.322214144800 -0.000000000100 -535.322214144829 -0.000000000028 -535.322214145 7 5.336084683994e+02 -2.044850966893e+03 5.866998956079e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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) PT3439.500S Mon Apr 24 09:53:01 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 O H H H O H O H H H O H O H H O H H O H H -0.712015 0.296223 0.389088 0.270742 -0.722042 0.454860 -0.672756 0.345845 0.271523 0.348372 -0.594440 0.349291 -0.629478 0.275019 0.392889 -0.749726 0.423382 0.295469 -0.787349 0.456638 0.298466 -0.00000 -19.14814 -19.14647 -19.13013 -19.12913 -19.12624 -19.10995 -19.10699 -1.04345 -1.03133 -1.02519 -1.01714 -1.01029 -1.00045 -0.99018 -0.56797 -0.56031 -0.54621 -0.53872 -0.53404 -0.52100 -0.51260 -0.44602 -0.43704 -0.42513 -0.39904 -0.39418 -0.38296 -0.36147 -0.34615 -0.34215 -0.32861 -0.32610 -0.32496 -0.31128 -0.29948 -0.00829 0.02627 0.02881 0.04675 0.07514 0.08229 0.09358 0.10836 0.11001 0.12895 0.13147 0.14276 0.14679 0.15658 0.16058 0.16805 0.17403 0.18739 0.19077 0.20078 0.20506 0.21433 0.22421 0.23722 0.23890 0.24128 0.25105 0.25386 0.25986 0.26500 0.26621 0.27407 0.28293 0.29620 0.29922 0.31635 0.34316 0.36675 0.41414 0.41650 0.45367 0.45734 0.49618 0.50988 0.51833 0.52317 0.53389 0.54702 0.56076 0.57360 0.58384 0.59744 0.60097 0.62446 0.63370 0.65037 0.90590 0.92952 0.94216 0.95215 0.96219 0.96720 0.97514 0.98354 1.00168 1.01361 1.01802 1.02851 1.03102 1.04114 1.05291 1.06425 1.07406 1.08118 1.09266 1.09970 1.12312 1.19405 1.23790 1.24859 1.26217 1.28461 1.29635 1.30999 1.31423 1.32544 1.33808 1.34703 1.36121 1.39344 1.40904 1.42645 1.44607 1.45619 1.47675 1.49483 1.53660 1.55888 1.58894 1.59068 1.59980 1.63120 1.67042 1.68032 1.69729 1.71396 1.73575 1.76200 1.78024 1.80158 1.82665 1.85726 2.00987 2.02337 2.02713 2.03323 2.08071 2.11740 2.17805 2.19263 2.24006 2.28117 2.30597 2.32607 2.34282 2.38122 2.45556 2.46788 2.47793 2.48738 2.58246 2.59235 2.62547 2.63903 2.68424 2.71110 2.74490 2.77017 2.77824 2.85309 3.05503 3.07608 3.08418 3.09727 3.11316 3.11872 3.12134 3.12958 3.14154 3.16322 3.16599 3.18562 3.18639 3.19864 3.29031 3.29916 3.30152 3.31057 3.34908 3.36986 3.40000 3.66650 3.66797 3.68543 3.70400 3.72853 3.73329 3.76885 3.88490 3.89434 3.90035 3.90739 3.91205 3.92842 3.94636 4.95673 4.97518 4.97809 4.98650 5.00423 5.01700 5.05801 5.36296 5.36369 5.40866 5.42527 5.43882 5.44559 5.46718 5.63167 5.63599 5.64376 5.65072 5.66237 5.67683 5.70716 49.86073 49.88417 49.90192 49.90444 49.91544 49.92040 49.94200 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 O H H H O H O H H H O H O H H O H H O H H -0.709801 0.309654 0.371491 0.290340 -0.723319 0.445362 -0.656195 0.330150 0.278257 0.344592 -0.590260 0.330197 -0.646233 0.306385 0.381531 -0.759277 0.414410 0.305580 -0.759817 0.439626 0.297324 -0.00000 -1.30186149e+00 -7.70116909e-01 -1.05700532e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3090 -1.9574 -0.2687 3.8540 -35.1084 -46.6478 -48.9725 -0.6521 -9.9816 -3.4950 8.4678 -3.0715 -5.3963 -0.6521 -9.9816 -3.4950 -22.8271 -13.8091 -2.3214 -21.7434 -5.4283 -23.5462 -7.2656 -2.7995 23.4390 -3.5452 -560.9127 -664.6380 -399.5281 2.5130 -49.2787 -37.5730 -28.8061 -58.9256 -37.7079 -209.4305 -163.1567 -167.2454 15.5865 -41.8187 16.9443 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3222141 3.297E-9 2.712E-5 -2.1833121,6.494407,-4.3110948,-6.5311541,-2.4571816,-3.3276428 C01 [X(H14O7)] 0.327278 1.4735065 0.1440962 -0.000048062 0.000032497 -0.000045769 -0.000008080 0.000001616 0.000001756 0.000099594 -0.000019363 0.000075994 -0.000006177 -0.000032310 -0.000010970 0.000008322 -0.000002685 -0.000018188 -0.000005902 0.000007879 0.000003357 0.000040221 -0.000026981 -0.000006956 -0.000023098 -0.000005328 0.000037057 0.000007635 0.000004438 0.000000821 -0.000002304 0.000030405 -0.000014919 -0.000022119 0.000004943 0.000039476 0.000018453 0.000020768 -0.000006294 -0.000000933 0.000013165 -0.000027887 -0.000009250 -0.000010271 0.000026430 -0.000011284 -0.000026415 0.000003209 0.000016241 -0.000008248 -0.000006497 0.000006926 0.000019039 -0.000021362 -0.000003689 0.000000280 -0.000004157 -0.000086464 0.000015781 0.000013175 -0.000003638 -0.000019504 -0.000003933 0.000033607 0.000000295 -0.000034344 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.7018,1.5187,-1.7357;.665,2.1681,-2.4437;.3118,1.9344,-.9391;2.1489,.6392,-.4452;-2.0615,.7166,1.6881;-1.947,-.18,1.2669;-1.6217,-1.5857,.4564;-.7784,-1.9859,.7257;-2.9998,.9207,1.6536;-1.4555,-1.3969,-.4905;2.1457,.3301,.4725;1.4812,.9106,.8835;-.3604,-1.1482,-1.9845;.3404,-1.661,-1.5539;-.023,-.2367,-2.0127;1.17,-2.1955,.2777;1.6079,-1.3288,.4508;1.7922,-2.8797,.5402;-.0291,2.1648,.8356;-.8434,1.696,1.1689;.0491,2.9788,1.3415; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF76 gas EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.7018,1.5187,-1.7357;.665,2.1681,-2.4437;.3118,1.9344,-.9391;2.1489,.6391,-.4452;-2.0615,.7166,1.6881;-1.947,-.18,1.2669;-1.6217,-1.5857,.4564;-.7784,-1.9859,.7257;-2.9998,.9207,1.6536;-1.4555,-1.3969,-.4905;2.1457,.3301,.4725;1.4812,.9106,.8835;-.3604,-1.1482,-1.9845;.3404,-1.661,-1.5539;-.023,-.2367,-2.0127;1.17,-2.1955,.2777;1.6079,-1.3288,.4508;1.7922,-2.8797,.5402;-.0291,2.1648,.8356;-.8434,1.696,1.1689;.0491,2.9788,1.3415; Optimization 7H2O-solo/ CONF76 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF76/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 1 1 1 3 4 5 5 5 6 7 7 8 10 11 11 12 13 13 16 16 19 19 2 3 15 19 11 6 9 20 7 8 10 16 13 12 17 19 14 15 17 18 20 21 0.9615 0.9795 1.9192 1.8218 0.9684 0.9972 0.9608 1.647 1.655 0.9715 0.9798 2.0102 1.869 0.9734 1.744 1.9637 0.9693 0.9724 0.9864 0.9613 0.997 0.9617 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 6 6 9 6 6 8 7 7 4 4 12 11 10 10 14 8 8 17 3 3 3 12 12 20 1 1 1 3 5 5 5 7 7 7 8 10 11 11 11 12 13 13 13 16 16 16 19 19 19 19 19 19 3 15 15 19 9 20 20 8 10 10 16 13 12 17 17 19 14 15 15 17 18 18 12 20 21 20 21 21 107.2735 119.8079 110.8046 156.9843 106.7317 108.4566 125.772 112.632 110.0613 101.5334 145.3433 153.8464 102.2447 107.0233 111.2265 153.5905 89.8925 110.5681 104.9472 107.4329 129.8492 106.8632 78.411 114.7717 127.1808 108.6469 117.7318 106.7723 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A29 A30 A31 A32 A33 A34 A35 A36 5 1 11 5 5 1 11 5 6 15 17 20 6 15 17 20 7 13 16 19 7 13 16 19 1 5 5 13 1 5 5 13 -1 -1 -1 -1 -2 -2 -2 -2 173.352 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.5927 174.1286 173.9464 179.1051 187.0202 168.4364 185.929 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2 15 2 2 3 3 1 1 1 9 9 20 20 6 6 6 9 9 9 6 10 6 8 7 7 7 7 4 17 4 4 12 12 11 11 11 1 1 1 1 1 1 3 3 3 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 10 10 11 11 11 11 11 11 12 12 12 3 3 13 13 13 13 19 19 19 7 7 7 7 19 19 19 19 19 19 8 8 10 10 16 16 13 13 12 12 16 16 16 16 19 19 19 19 19 10 14 10 14 12 20 21 8 10 8 10 3 12 21 3 12 21 16 16 13 13 17 18 14 15 19 19 8 18 8 18 3 20 21 -160.2835 67.2598 -129.1041 137.9854 -2.795 -95.7055 13.4387 -91.9182 129.5847 -159.8108 89.2061 63.4243 -47.5587 42.7526 -40.2123 -167.416 -84.5164 -167.4813 65.315 -97.8494 19.8206 101.9462 -17.5673 71.246 -157.5972 22.5981 -83.3511 17.5935 -96.3398 -97.7142 116.0192 10.7774 -135.4892 -4.2237 108.2475 -130.3208 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00056 0.00070 0.00092 0.00133 0.00156 0.00173 0.00207 0.00300 0.00311 0.00338 0.00388 0.00520 0.00673 0.00744 0.00855 0.00890 0.00989 0.01183 0.01204 0.01457 0.01573 0.01596 0.01610 0.01791 0.01952 0.02122 0.02180 0.02253 0.02276 0.02611 0.02693 0.02987 0.03053 0.03771 0.04402 0.05805 0.06035 0.06799 0.07267 0.08055 0.08477 0.10509 0.18545 0.40812 0.41381 0.44066 0.45897 0.47677 0.48417 0.49427 0.50176 0.50612 0.51292 0.54142 0.54218 0.54275 0.54386 Angle between quadratic step and forces= 60.02 degrees. 1 2 3 0.00225413 0.00001763 0.00000000 0.00001734 0.00000312 0.00000312 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 1.81691 1.85104 3.62680 3.44263 1.83003 1.88435 1.81574 3.11235 3.12742 1.83582 1.85147 3.79874 3.53184 1.83937 3.29571 3.71080 1.83165 1.83752 1.86402 1.81655 1.88402 1.81726 1.87228 2.09104 1.93390 2.73989 1.86282 1.89292 2.19514 1.96580 1.92093 1.77209 2.53672 2.68513 1.78451 1.86791 1.94127 2.68066 1.56892 1.92978 1.83167 1.87506 2.26630 1.86511 1.36853 2.00314 2.21972 1.89625 2.05481 1.86353 3.02556 3.01231 3.03912 3.03594 3.12597 3.26412 2.93977 3.24507 -2.79747 1.17390 -2.25329 2.40830 -0.04878 -1.67038 0.23455 -1.60428 2.26168 -2.78923 1.55694 1.10696 -0.83006 0.74617 -0.70184 -2.92196 -1.47509 -2.92310 1.13996 -1.70779 0.34594 1.77930 -0.30661 1.24348 -2.75059 0.39441 -1.45475 0.30706 -1.68145 -1.70543 2.02492 0.18810 -2.36473 -0.07372 1.88927 -2.27453 0.00000 0.00000 0.00002 -0.00003 -0.00000 -0.00000 -0.00001 -0.00002 0.00001 -0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00017 0.00119 -0.00471 -0.00000 -0.00002 -0.00001 -0.00126 0.00001 -0.00019 0.00018 0.00590 -0.00280 -0.00005 -0.00010 0.00142 0.00011 -0.00003 -0.00000 -0.00001 0.00012 -0.00006 -0.00005 0.00049 0.00035 0.00535 0.00005 0.00039 -0.00069 0.00133 -0.00084 0.00052 -0.00411 0.00255 0.00033 -0.00234 0.00204 -0.00012 -0.00108 -0.00034 0.00001 -0.00162 0.00090 0.00001 -0.00159 0.00114 -0.00089 0.00020 -0.00019 0.00080 -0.00025 -0.00018 0.00026 -0.00047 0.00045 0.00073 -0.00026 0.00004 -0.00702 -0.00790 0.00176 0.00316 0.00244 0.00384 0.00717 0.00773 0.00562 0.00052 -0.00031 0.00130 0.00047 -0.00075 0.00085 0.00038 -0.00042 0.00118 0.00072 -0.00088 -0.00096 0.00186 0.00042 0.00248 0.00129 -0.00192 -0.00147 0.00139 0.00307 -0.00400 -0.00391 -0.00395 -0.00386 -0.00224 -0.00150 -0.00041 -0.00002 0.00017 0.00119 -0.00472 -0.00000 -0.00002 -0.00001 -0.00126 0.00001 -0.00019 0.00019 0.00590 -0.00280 -0.00005 -0.00010 0.00142 0.00011 -0.00003 -0.00000 -0.00001 0.00012 -0.00006 -0.00004 0.00050 0.00033 0.00535 0.00005 0.00039 -0.00069 0.00133 -0.00083 0.00052 -0.00411 0.00255 0.00034 -0.00234 0.00204 -0.00012 -0.00108 -0.00034 0.00001 -0.00162 0.00090 0.00001 -0.00159 0.00113 -0.00088 0.00020 -0.00020 0.00080 -0.00025 -0.00019 0.00026 -0.00048 0.00044 0.00073 -0.00027 0.00004 -0.00703 -0.00791 0.00176 0.00316 0.00243 0.00383 0.00717 0.00773 0.00562 0.00052 -0.00031 0.00130 0.00047 -0.00075 0.00085 0.00038 -0.00042 0.00118 0.00072 -0.00088 -0.00096 0.00185 0.00042 0.00248 0.00129 -0.00192 -0.00148 0.00140 0.00308 -0.00400 -0.00391 -0.00395 -0.00387 -0.00224 -0.00150 -0.00041 1.81689 1.85121 3.62799 3.43791 1.83003 1.88433 1.81573 3.11109 3.12743 1.83563 1.85166 3.80464 3.52904 1.83932 3.29561 3.71222 1.83176 1.83748 1.86402 1.81655 1.88414 1.81721 1.87223 2.09154 1.93424 2.74524 1.86287 1.89331 2.19444 1.96713 1.92010 1.77261 2.53261 2.68767 1.78484 1.86556 1.94331 2.68054 1.56784 1.92943 1.83169 1.87344 2.26719 1.86513 1.36694 2.00427 2.21884 1.89644 2.05461 1.86433 3.02531 3.01212 3.03938 3.03546 3.12642 3.26484 2.93950 3.24511 -2.80450 1.16600 -2.25153 2.41146 -0.04635 -1.66654 0.24172 -1.59655 2.26730 -2.78871 1.55663 1.10826 -0.82959 0.74542 -0.70099 -2.92158 -1.47551 -2.92192 1.14068 -1.70867 0.34497 1.78115 -0.30619 1.24596 -2.74930 0.39249 -1.45623 0.30846 -1.67837 -1.70943 2.02101 0.18415 -2.36860 -0.07595 1.88777 -2.27494 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000015 0.010461 0.002269 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.703162e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 389.2382302688 21 21 21 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) -0.0178415280 0.000000 0.961469 0.000000 0.979530 1.563074 0.000000 2.129080 2.921247 2.301410 0.000000 4.472323 5.158746 3.744027 4.720638 0.000000 4.349413 5.109301 3.799891 4.514296 0.997152 0.000000 4.454370 5.266045 4.251701 4.469962 2.647850 1.654960 0.000000 4.531171 5.420744 4.396435 4.102588 3.142625 2.218110 0.971474 0.000000 5.054338 5.636861 4.326185 5.567125 0.960849 1.571371 3.100683 3.774077 0.000000 3.834752 4.584905 3.797660 4.139975 3.095269 2.193449 0.979756 1.511387 3.514719 0.000000 2.893750 3.751698 2.815944 0.968409 4.396253 4.200141 4.226560 3.738769 5.312157 4.108345 0.000000 2.799545 3.649365 2.395310 1.511641 3.638060 3.617850 4.005251 3.677044 4.546641 3.979545 0.973351 0.000000 2.881405 3.501516 3.323701 3.443913 4.456363 3.745195 2.782135 2.867264 4.947926 1.868969 3.808239 3.981893 0.000000 3.205327 3.944570 3.647681 3.128988 4.683226 3.922081 2.810136 2.559995 5.301847 2.103741 3.365994 3.722295 0.969268 0.000000 1.919222 2.538185 2.445062 2.817996 4.331364 3.802812 3.236129 3.336032 4.862380 2.390708 3.346742 3.459321 0.972372 1.539862 0.000000 4.250715 5.167497 4.390151 3.084875 4.572972 3.841449 2.863117 2.010207 5.384293 2.849753 2.714552 3.179933 2.925155 2.080564 3.241339 0.000000 3.702673 4.636338 3.776231 2.228966 4.379377 3.824043 3.239832 2.490383 5.266632 3.205474 1.744013 2.284337 3.136439 2.394911 3.149781 0.986399 0.000000 5.070904 5.971146 5.249274 3.671556 5.394590 4.668857 3.651876 2.727891 6.216524 3.715956 3.229873 3.818469 3.742395 2.824534 4.098451 0.961278 1.564341 0.000000 2.750114 3.351933 1.821759 2.951512 2.637184 3.059787 4.092236 4.219210 3.322933 4.059431 2.868301 1.963670 4.363295 4.525769 3.725588 4.556436 3.877184 5.371253 0.000000 3.294780 3.943195 2.415537 3.560332 1.646984 2.178698 3.447155 3.709042 2.342206 3.562912 3.359307 2.470200 4.273905 4.481527 3.811947 4.471213 3.959003 5.317710 0.996982 0.000000 3.468028 3.919718 2.522111 3.616027 3.113271 3.737383 4.940665 5.070789 3.691736 4.976698 3.488050 2.556995 5.316233 5.476887 4.647123 5.400208 4.666790 6.164620 0.961653 1.572286 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.6332,-1.978,1.2296;-1.0031,-2.5414,1.9153;-1.3715,-1.4568,.8518;.1224,-2.1568,-.7529;-1.7344,2.1383,-.1287;-.7524,2.2018,.0327;.8739,2.1153,.3268;1.3691,1.7375,-.4188;-2.1522,2.7796,.4522;1.0534,1.4603,1.033;.1041,-1.5965,-1.5425;-.7299,-1.1074,-1.4294;1.5972,-.2088,1.6743;2.1053,-.3534,.8616;.8651,-.8472,1.6293;2.2109,.0746,-1.1717;1.4801,-.5296,-1.4435;2.9091,-.0205,-1.8256;-2.2466,-.4366,-.3779;-2.14,.5472,-.2565;-3.1311,-.5789,-.7274; 1.1557501 1.0984862 0.8493994 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= 238 RedAO= T EigKep= 4.92D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.322214144829 -535.322214145 1 5.336084638400e+02 -2.044850965696e+03 5.866998989706e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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. 6399 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068056. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 3.06D+01 1.42D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.08D-14 1.52D-09 XBig12= 1.63D+00 1.70D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.42D-02 1.30D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 5.28D-05 8.22D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 7.04D-08 3.63D-05. 36 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 5.44D-11 5.95D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 3.04D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 354 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 64.573 0.245 62.699 -0.977 -1.123 57.259 74.489 0.078 71.665 -1.819 -1.343 68.843 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1683.400S Mon Apr 24 09:56:33 2023 -19.14814 -19.14647 -19.13013 -19.12913 -19.12624 -19.10995 -19.10699 -1.04345 -1.03133 -1.02519 -1.01714 -1.01029 -1.00045 -0.99018 -0.56797 -0.56031 -0.54621 -0.53872 -0.53404 -0.52100 -0.51260 -0.44602 -0.43704 -0.42513 -0.39904 -0.39418 -0.38296 -0.36147 -0.34615 -0.34215 -0.32861 -0.32610 -0.32496 -0.31128 -0.29948 -0.00829 0.02627 0.02881 0.04675 0.07514 0.08229 0.09358 0.10836 0.11001 0.12895 0.13147 0.14276 0.14679 0.15658 0.16058 0.16805 0.17403 0.18739 0.19077 0.20078 0.20506 0.21433 0.22421 0.23722 0.23890 0.24128 0.25105 0.25386 0.25986 0.26500 0.26621 0.27407 0.28293 0.29620 0.29922 0.31635 0.34316 0.36675 0.41414 0.41650 0.45367 0.45734 0.49618 0.50988 0.51833 0.52317 0.53389 0.54702 0.56076 0.57360 0.58384 0.59744 0.60097 0.62446 0.63370 0.65037 0.90590 0.92952 0.94216 0.95215 0.96219 0.96720 0.97514 0.98354 1.00168 1.01361 1.01802 1.02851 1.03102 1.04114 1.05291 1.06425 1.07406 1.08118 1.09266 1.09970 1.12312 1.19405 1.23790 1.24859 1.26217 1.28461 1.29635 1.30999 1.31423 1.32544 1.33808 1.34703 1.36121 1.39344 1.40904 1.42645 1.44607 1.45619 1.47675 1.49483 1.53660 1.55888 1.58894 1.59068 1.59980 1.63120 1.67042 1.68032 1.69729 1.71396 1.73575 1.76200 1.78024 1.80158 1.82665 1.85726 2.00987 2.02337 2.02713 2.03323 2.08071 2.11740 2.17805 2.19263 2.24006 2.28117 2.30597 2.32607 2.34282 2.38122 2.45556 2.46788 2.47793 2.48738 2.58246 2.59235 2.62547 2.63903 2.68424 2.71110 2.74490 2.77017 2.77824 2.85309 3.05503 3.07608 3.08418 3.09727 3.11316 3.11872 3.12134 3.12958 3.14154 3.16322 3.16599 3.18562 3.18639 3.19864 3.29031 3.29916 3.30152 3.31057 3.34909 3.36986 3.40000 3.66650 3.66797 3.68543 3.70400 3.72853 3.73329 3.76885 3.88490 3.89434 3.90035 3.90739 3.91205 3.92842 3.94636 4.95673 4.97518 4.97809 4.98650 5.00423 5.01700 5.05801 5.36296 5.36369 5.40866 5.42527 5.43882 5.44559 5.46718 5.63167 5.63599 5.64376 5.65072 5.66237 5.67683 5.70716 49.86073 49.88417 49.90192 49.90444 49.91544 49.92040 49.94200 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 O H H H O H O H H H O H O H H O H H O H H -0.709801 0.309655 0.371491 0.290340 -0.723318 0.445362 -0.656194 0.330150 0.278257 0.344592 -0.590260 0.330197 -0.646233 0.306385 0.381531 -0.759276 0.414410 0.305580 -0.759817 0.439626 0.297324 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 O O O O O O O -0.028656 0.000301 0.018547 0.030277 0.041684 -0.039286 -0.022867 -0.00000 -1.30186171e+00 -7.70116516e-01 -1.05700717e-01 6.45725463e+01 2.44956820e-01 6.26986531e+01 -9.77212159e-01 -1.12326842e+00 5.72591573e+01 -3.6883 -2.1733 -0.0008 0.0004 0.0011 4.1101 52.6901 60.4463 70.0095 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 52.6900 60.4456 70.0094 73.9043 77.3329 114.1441 123.3217 146.1786 183.5838 190.3653 218.3803 233.2460 242.1990 248.2677 274.3901 300.6127 305.0557 312.1108 344.8430 392.3802 404.7353 446.8206 471.4628 498.1023 513.5833 532.4420 564.8026 608.4355 668.2242 694.7045 730.9507 787.1457 850.7121 924.3947 969.3172 1016.7912 1628.9799 1645.4360 1661.6211 1680.5237 1696.5102 1716.4786 1737.3868 3136.1456 3251.0167 3393.2095 3527.7150 3548.1066 3666.4341 3671.9696 3712.8180 3756.1232 3777.1834 3881.1222 3886.3493 3887.3243 3890.0699 4.6805 5.8507 7.0638 5.9158 6.7212 4.3885 4.4650 5.0374 5.1054 5.5922 5.0692 4.0747 1.2450 1.3331 4.0031 1.8756 1.2450 1.9251 4.5877 1.0348 1.0689 1.0444 1.0427 1.0673 1.0520 1.0459 1.0734 1.0546 1.0676 1.0665 1.0647 1.0725 1.0669 1.0449 1.0430 1.0524 1.0775 1.0731 1.0751 1.0767 1.0698 1.0721 1.0683 1.0694 1.0653 1.0641 1.0615 1.0621 1.0507 1.0558 1.0667 1.0762 1.0708 1.0660 1.0672 1.0689 1.0662 0.0077 0.0126 0.0204 0.0190 0.0237 0.0337 0.0400 0.0634 0.1014 0.1194 0.1424 0.1306 0.0430 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AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.7018,1.5187,-1.7357;.665,2.1681,-2.4437;.3118,1.9344,-.9391;2.1489,.6392,-.4452;-2.0615,.7166,1.6881;-1.947,-.18,1.2669;-1.6217,-1.5857,.4564;-.7784,-1.9859,.7257;-2.9998,.9207,1.6536;-1.4555,-1.3969,-.4905;2.1457,.3301,.4725;1.4812,.9106,.8835;-.3604,-1.1482,-1.9845;.3404,-1.661,-1.5539;-.023,-.2367,-2.0127;1.17,-2.1955,.2777;1.6079,-1.3288,.4508;1.7922,-2.8797,.5402;-.0291,2.1648,.8356;-.8434,1.696,1.1689;.0491,2.9788,1.3415; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=readoutput=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.7018,1.5187,-1.7357;.665,2.1681,-2.4437;.3118,1.9344,-.9391;2.1489,.6391,-.4452;-2.0615,.7166,1.6881;-1.947,-.18,1.2669;-1.6217,-1.5857,.4564;-.7784,-1.9859,.7257;-2.9998,.9207,1.6536;-1.4555,-1.3969,-.4905;2.1457,.3301,.4725;1.4812,.9106,.8835;-.3604,-1.1482,-1.9845;.3404,-1.661,-1.5539;-.023,-.2367,-2.0127;1.17,-2.1955,.2777;1.6079,-1.3288,.4508;1.7922,-2.8797,.5402;-.0291,2.1648,.8356;-.8434,1.696,1.1689;.0491,2.9788,1.3415; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-solo/ CONF76 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 389.2382302688 21 21 21 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) -0.0178415280 0.000000 0.961469 0.000000 0.979530 1.563074 0.000000 2.129080 2.921247 2.301410 0.000000 4.472323 5.158746 3.744027 4.720638 0.000000 4.349413 5.109301 3.799891 4.514296 0.997152 0.000000 4.454370 5.266045 4.251701 4.469962 2.647850 1.654960 0.000000 4.531171 5.420744 4.396435 4.102588 3.142625 2.218110 0.971474 0.000000 5.054338 5.636861 4.326185 5.567125 0.960849 1.571371 3.100683 3.774077 0.000000 3.834752 4.584905 3.797660 4.139975 3.095269 2.193449 0.979756 1.511387 3.514719 0.000000 2.893750 3.751698 2.815944 0.968409 4.396253 4.200141 4.226560 3.738769 5.312157 4.108345 0.000000 2.799545 3.649365 2.395310 1.511641 3.638060 3.617850 4.005251 3.677044 4.546641 3.979545 0.973351 0.000000 2.881405 3.501516 3.323701 3.443913 4.456363 3.745195 2.782135 2.867264 4.947926 1.868969 3.808239 3.981893 0.000000 3.205327 3.944570 3.647681 3.128988 4.683226 3.922081 2.810136 2.559995 5.301847 2.103741 3.365994 3.722295 0.969268 0.000000 1.919222 2.538185 2.445062 2.817996 4.331364 3.802812 3.236129 3.336032 4.862380 2.390708 3.346742 3.459321 0.972372 1.539862 0.000000 4.250715 5.167497 4.390151 3.084875 4.572972 3.841449 2.863117 2.010207 5.384293 2.849753 2.714552 3.179933 2.925155 2.080564 3.241339 0.000000 3.702673 4.636338 3.776231 2.228966 4.379377 3.824043 3.239832 2.490383 5.266632 3.205474 1.744013 2.284337 3.136439 2.394911 3.149781 0.986399 0.000000 5.070904 5.971146 5.249274 3.671556 5.394590 4.668857 3.651876 2.727891 6.216524 3.715956 3.229873 3.818469 3.742395 2.824534 4.098451 0.961278 1.564341 0.000000 2.750114 3.351933 1.821759 2.951512 2.637184 3.059787 4.092236 4.219210 3.322933 4.059431 2.868301 1.963670 4.363295 4.525769 3.725588 4.556436 3.877184 5.371253 0.000000 3.294780 3.943195 2.415537 3.560332 1.646984 2.178698 3.447155 3.709042 2.342206 3.562912 3.359307 2.470200 4.273905 4.481527 3.811947 4.471213 3.959003 5.317710 0.996982 0.000000 3.468028 3.919718 2.522111 3.616027 3.113271 3.737383 4.940665 5.070789 3.691736 4.976698 3.488050 2.556995 5.316233 5.476887 4.647123 5.400208 4.666790 6.164620 0.961653 1.572286 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.6332,-1.978,1.2296;-1.0031,-2.5414,1.9153;-1.3715,-1.4568,.8518;.1224,-2.1568,-.7529;-1.7344,2.1383,-.1287;-.7524,2.2018,.0327;.8739,2.1153,.3268;1.3691,1.7375,-.4188;-2.1522,2.7796,.4522;1.0534,1.4603,1.033;.1041,-1.5965,-1.5425;-.7299,-1.1074,-1.4294;1.5972,-.2088,1.6743;2.1053,-.3534,.8616;.8651,-.8472,1.6293;2.2109,.0746,-1.1717;1.4801,-.5296,-1.4435;2.9091,-.0205,-1.8256;-2.2466,-.4366,-.3779;-2.14,.5472,-.2565;-3.1311,-.5789,-.7274; 1.1557501 1.0984862 0.8493994 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= 238 RedAO= T EigKep= 4.92D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.322214144838 -535.322214145 1 5.336084706004e+02 -2.044850967680e+03 5.866998941939e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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. PT25.400S Mon Apr 24 09:56:36 2023 -19.14814 -19.14647 -19.13013 -19.12913 -19.12624 -19.10995 -19.10699 -1.04345 -1.03133 -1.02519 -1.01714 -1.01029 -1.00045 -0.99018 -0.56797 -0.56031 -0.54621 -0.53872 -0.53404 -0.52100 -0.51260 -0.44602 -0.43704 -0.42513 -0.39904 -0.39418 -0.38296 -0.36147 -0.34615 -0.34215 -0.32861 -0.32610 -0.32496 -0.31128 -0.29948 -0.00829 0.02627 0.02881 0.04675 0.07514 0.08229 0.09358 0.10836 0.11001 0.12895 0.13147 0.14276 0.14679 0.15658 0.16058 0.16805 0.17403 0.18739 0.19077 0.20078 0.20506 0.21433 0.22421 0.23722 0.23890 0.24128 0.25105 0.25386 0.25986 0.26500 0.26621 0.27407 0.28293 0.29620 0.29922 0.31635 0.34316 0.36675 0.41414 0.41650 0.45367 0.45734 0.49618 0.50988 0.51833 0.52317 0.53389 0.54702 0.56076 0.57360 0.58384 0.59744 0.60097 0.62446 0.63370 0.65037 0.90590 0.92952 0.94215 0.95215 0.96219 0.96720 0.97514 0.98354 1.00168 1.01361 1.01802 1.02851 1.03102 1.04114 1.05291 1.06425 1.07406 1.08118 1.09266 1.09970 1.12312 1.19405 1.23790 1.24859 1.26217 1.28461 1.29635 1.30999 1.31423 1.32544 1.33808 1.34703 1.36121 1.39344 1.40904 1.42645 1.44607 1.45619 1.47675 1.49483 1.53660 1.55888 1.58894 1.59068 1.59980 1.63120 1.67042 1.68032 1.69729 1.71396 1.73575 1.76200 1.78024 1.80158 1.82665 1.85726 2.00987 2.02337 2.02713 2.03323 2.08071 2.11740 2.17805 2.19263 2.24006 2.28117 2.30597 2.32607 2.34282 2.38122 2.45556 2.46788 2.47793 2.48738 2.58246 2.59235 2.62547 2.63903 2.68424 2.71110 2.74490 2.77017 2.77824 2.85309 3.05503 3.07608 3.08418 3.09727 3.11316 3.11872 3.12134 3.12958 3.14154 3.16322 3.16599 3.18562 3.18639 3.19864 3.29031 3.29916 3.30152 3.31057 3.34908 3.36986 3.40000 3.66650 3.66797 3.68543 3.70400 3.72853 3.73329 3.76885 3.88490 3.89434 3.90035 3.90739 3.91205 3.92842 3.94636 4.95673 4.97518 4.97809 4.98650 5.00423 5.01700 5.05801 5.36296 5.36369 5.40866 5.42527 5.43882 5.44559 5.46718 5.63167 5.63599 5.64376 5.65072 5.66237 5.67683 5.70716 49.86073 49.88417 49.90192 49.90444 49.91544 49.92040 49.94200 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 O H H H O H O H H H O H O H H O H H O H H -0.709801 0.309654 0.371491 0.290340 -0.723319 0.445362 -0.656195 0.330150 0.278258 0.344592 -0.590260 0.330197 -0.646233 0.306385 0.381531 -0.759277 0.414410 0.305580 -0.759817 0.439626 0.297324 -0.00000 -3.3090 -1.9574 -0.2687 3.8540 -35.1084 -46.6477 -48.9725 -0.6521 -9.9816 -3.4950 8.4678 -3.0715 -5.3963 -0.6521 -9.9816 -3.4950 -22.8271 -13.8091 -2.3214 -21.7434 -5.4283 -23.5462 -7.2656 -2.7995 23.4390 -3.5452 -560.9127 -664.6380 -399.5281 2.5130 -49.2787 -37.5730 -28.8061 -58.9256 -37.7079 -209.4305 -163.1567 -167.2454 15.5865 -41.8187 16.9443 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF76 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3222141 RMSD=3.040e-09 Dipole=0.3272781,1.4735065,0.1440961 Quadrupole=-2.1833118,6.4944066,-4.3110948,-6.5311546,-2.4571816,-3.3276426 PG=C01 [X(H14O7)] 0 0.7017898267 1.518676462 -1.7357019744 0 0.6649795194 2.168146855 -2.4436958 0 0.311778839 1.934371141 -0.9391038222 0 2.1488914285 0.6391503311 -0.4452314956 0 -2.0614681036 0.7165904214 1.6881467781 0 -1.9470046099 -0.1799604412 1.2669488814 0 -1.6217234375 -1.5857156099 0.4564315837 0 -0.7784430724 -1.9859155115 0.7256514191 0 -2.9997534102 0.9206905769 1.6535939482 0 -1.4555024835 -1.3969468538 -0.490489254 0 2.1456630171 0.330099614 0.4725337045 0 1.4811844128 0.9106031076 0.8835043026 0 -0.3604127297 -1.148220482 -1.9844634773 0 0.3403824018 -1.6610164846 -1.5538755448 0 -0.0229602128 -0.2367192132 -2.0127175045 0 1.1699807771 -2.1955469963 0.2777335389 0 1.6079004469 -1.3287909185 0.4507746142 0 1.7922015528 -2.8796619244 0.540191516 0 -0.0290508071 2.1647539181 0.8355974628 0 -0.8433892891 1.6959761088 1.168874491 0 0.0491025354 2.9788413437 1.3414938262 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.7018,1.5187,-1.7357;.665,2.1681,-2.4437;.3118,1.9344,-.9391;2.1489,.6391,-.4452;-2.0615,.7166,1.6881;-1.947,-.18,1.2669;-1.6217,-1.5857,.4564;-.7784,-1.9859,.7257;-2.9998,.9207,1.6536;-1.4555,-1.3969,-.4905;2.1457,.3301,.4725;1.4812,.9106,.8835;-.3604,-1.1482,-1.9845;.3404,-1.661,-1.5539;-.023,-.2367,-2.0127;1.17,-2.1955,.2777;1.6079,-1.3288,.4508;1.7922,-2.8797,.5402;-.0291,2.1648,.8356;-.8434,1.696,1.1689;.0491,2.9788,1.3415; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-solo/ CONF76 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 389.2382302688 21 21 21 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) -0.0178415280 0.000000 0.961469 0.000000 0.979530 1.563074 0.000000 2.129080 2.921247 2.301410 0.000000 4.472323 5.158746 3.744027 4.720638 0.000000 4.349413 5.109301 3.799891 4.514296 0.997152 0.000000 4.454370 5.266045 4.251701 4.469962 2.647850 1.654960 0.000000 4.531171 5.420744 4.396435 4.102588 3.142625 2.218110 0.971474 0.000000 5.054338 5.636861 4.326185 5.567125 0.960849 1.571371 3.100683 3.774077 0.000000 3.834752 4.584905 3.797660 4.139975 3.095269 2.193449 0.979756 1.511387 3.514719 0.000000 2.893750 3.751698 2.815944 0.968409 4.396253 4.200141 4.226560 3.738769 5.312157 4.108345 0.000000 2.799545 3.649365 2.395310 1.511641 3.638060 3.617850 4.005251 3.677044 4.546641 3.979545 0.973351 0.000000 2.881405 3.501516 3.323701 3.443913 4.456363 3.745195 2.782135 2.867264 4.947926 1.868969 3.808239 3.981893 0.000000 3.205327 3.944570 3.647681 3.128988 4.683226 3.922081 2.810136 2.559995 5.301847 2.103741 3.365994 3.722295 0.969268 0.000000 1.919222 2.538185 2.445062 2.817996 4.331364 3.802812 3.236129 3.336032 4.862380 2.390708 3.346742 3.459321 0.972372 1.539862 0.000000 4.250715 5.167497 4.390151 3.084875 4.572972 3.841449 2.863117 2.010207 5.384293 2.849753 2.714552 3.179933 2.925155 2.080564 3.241339 0.000000 3.702673 4.636338 3.776231 2.228966 4.379377 3.824043 3.239832 2.490383 5.266632 3.205474 1.744013 2.284337 3.136439 2.394911 3.149781 0.986399 0.000000 5.070904 5.971146 5.249274 3.671556 5.394590 4.668857 3.651876 2.727891 6.216524 3.715956 3.229873 3.818469 3.742395 2.824534 4.098451 0.961278 1.564341 0.000000 2.750114 3.351933 1.821759 2.951512 2.637184 3.059787 4.092236 4.219210 3.322933 4.059431 2.868301 1.963670 4.363295 4.525769 3.725588 4.556436 3.877184 5.371253 0.000000 3.294780 3.943195 2.415537 3.560332 1.646984 2.178698 3.447155 3.709042 2.342206 3.562912 3.359307 2.470200 4.273905 4.481527 3.811947 4.471213 3.959003 5.317710 0.996982 0.000000 3.468028 3.919718 2.522111 3.616027 3.113271 3.737383 4.940665 5.070789 3.691736 4.976698 3.488050 2.556995 5.316233 5.476887 4.647123 5.400208 4.666790 6.164620 0.961653 1.572286 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.6332,-1.978,1.2296;-1.0031,-2.5414,1.9153;-1.3715,-1.4568,.8518;.1224,-2.1568,-.7529;-1.7344,2.1383,-.1287;-.7524,2.2018,.0327;.8739,2.1153,.3268;1.3691,1.7375,-.4188;-2.1522,2.7796,.4522;1.0534,1.4603,1.033;.1041,-1.5965,-1.5425;-.7299,-1.1074,-1.4294;1.5972,-.2088,1.6743;2.1053,-.3534,.8616;.8651,-.8472,1.6293;2.2109,.0746,-1.1717;1.4801,-.5296,-1.4435;2.9091,-.0205,-1.8256;-2.2466,-.4366,-.3779;-2.14,.5472,-.2565;-3.1311,-.5789,-.7274; 1.1557501 1.0984862 0.8493994 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= 238 RedAO= T EigKep= 4.92D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.322214144838 -535.322214145 1 5.336084706004e+02 -2.044850967680e+03 5.866998941939e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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 7.1568 173.24 0.0200 0.000 35 36 0.69321 -535.059207107 2 Singlet-A 7.4812 165.73 0.0391 0.000 34 36 0.68327 3 Singlet-A 7.7367 160.25 0.0499 0.000 31 36 -0.13939 32 36 0.10529 33 36 0.66204 4 Singlet-A 7.7576 159.82 0.0089 0.000 32 36 0.66223 32 38 -0.10612 5 Singlet-A 7.8623 157.69 0.0323 0.000 31 36 0.62269 31 37 -0.24333 33 36 0.11241 33 37 -0.11613 6 Singlet-A 8.0053 154.88 0.0602 0.000 29 36 -0.11909 30 36 0.63316 30 38 0.19631 35 37 -0.10891 7 Singlet-A 8.0872 153.31 0.0041 0.000 29 36 -0.13749 30 36 0.10048 35 37 0.64264 35 38 0.17797 8 Singlet-A 8.1211 152.67 0.0785 0.000 29 36 0.63476 29 37 0.13910 30 36 0.14377 35 37 0.14353 9 Singlet-A 8.2325 150.60 0.0024 0.000 35 37 -0.16693 35 38 0.66035 10 Singlet-A 8.4063 147.49 0.0050 0.000 34 37 0.65969 34 38 0.11218 11 Singlet-A 8.4663 146.44 0.0140 0.000 28 36 0.10377 32 38 0.13614 32 39 0.10837 33 38 -0.12663 33 39 -0.10559 34 38 0.56152 34 39 0.18041 35 39 0.18946 12 Singlet-A 8.5382 145.21 0.0201 0.000 31 36 0.25377 31 37 0.47762 31 38 0.14698 32 37 0.10030 33 37 0.30845 34 37 -0.15457 13 Singlet-A 8.6638 143.11 0.0170 0.000 32 36 0.14237 32 37 -0.10322 32 38 0.38188 32 39 0.23913 33 37 0.14346 33 38 -0.30331 33 39 -0.16538 34 38 -0.28068 14 Singlet-A 8.7194 142.19 0.0388 0.000 28 36 0.36434 31 37 0.22509 32 37 -0.25984 33 37 -0.34281 33 38 -0.10408 35 39 -0.29744 15 Singlet-A 8.7519 141.67 0.0218 0.000 31 37 0.24510 32 37 -0.11827 33 37 -0.24664 34 38 -0.22014 35 39 0.53630 16 Singlet-A 8.7874 141.09 0.0081 0.000 28 36 0.53770 31 37 -0.12571 32 37 0.25261 33 37 0.19904 34 38 -0.11239 35 39 0.18095 17 Singlet-A 8.8788 139.64 0.0083 0.000 32 37 0.49371 32 39 0.17122 33 37 -0.29136 33 39 -0.14763 34 39 0.22776 35 39 -0.11626 18 Singlet-A 8.9033 139.26 0.0047 0.000 28 36 0.13289 31 38 -0.18398 32 38 0.40716 33 38 0.49541 19 Singlet-A 9.0038 137.70 0.0167 0.000 30 38 -0.15876 31 38 -0.10048 32 37 -0.21587 32 38 -0.11196 33 37 0.14649 33 38 0.14160 34 38 -0.12366 34 39 0.55828 20 Singlet-A 9.0419 137.12 0.0066 0.000 29 38 -0.10057 30 36 -0.19528 30 38 0.57498 30 39 -0.13825 34 39 0.19826 PT1574.700S Mon Apr 24 09:59:54 2023 -19.14814 -19.14647 -19.13013 -19.12913 -19.12624 -19.10995 -19.10699 -1.04345 -1.03133 -1.02519 -1.01714 -1.01029 -1.00045 -0.99018 -0.56797 -0.56031 -0.54621 -0.53872 -0.53404 -0.52100 -0.51260 -0.44602 -0.43704 -0.42513 -0.39904 -0.39418 -0.38296 -0.36147 -0.34615 -0.34215 -0.32861 -0.32610 -0.32496 -0.31128 -0.29948 -0.00829 0.02627 0.02881 0.04675 0.07514 0.08229 0.09358 0.10836 0.11001 0.12895 0.13147 0.14276 0.14679 0.15658 0.16058 0.16805 0.17403 0.18739 0.19077 0.20078 0.20506 0.21433 0.22421 0.23722 0.23890 0.24128 0.25105 0.25386 0.25986 0.26500 0.26621 0.27407 0.28293 0.29620 0.29922 0.31635 0.34316 0.36675 0.41414 0.41650 0.45367 0.45734 0.49618 0.50988 0.51833 0.52317 0.53389 0.54702 0.56076 0.57360 0.58384 0.59744 0.60097 0.62446 0.63370 0.65037 0.90590 0.92952 0.94215 0.95215 0.96219 0.96720 0.97514 0.98354 1.00168 1.01361 1.01802 1.02851 1.03102 1.04114 1.05291 1.06425 1.07406 1.08118 1.09266 1.09970 1.12312 1.19405 1.23790 1.24859 1.26217 1.28461 1.29635 1.30999 1.31423 1.32544 1.33808 1.34703 1.36121 1.39344 1.40904 1.42645 1.44607 1.45619 1.47675 1.49483 1.53660 1.55888 1.58894 1.59068 1.59980 1.63120 1.67042 1.68032 1.69729 1.71396 1.73575 1.76200 1.78024 1.80158 1.82665 1.85726 2.00987 2.02337 2.02713 2.03323 2.08071 2.11740 2.17805 2.19263 2.24006 2.28117 2.30597 2.32607 2.34282 2.38122 2.45556 2.46788 2.47793 2.48738 2.58246 2.59235 2.62547 2.63903 2.68424 2.71110 2.74490 2.77017 2.77824 2.85309 3.05503 3.07608 3.08418 3.09727 3.11316 3.11872 3.12134 3.12958 3.14154 3.16322 3.16599 3.18562 3.18639 3.19864 3.29031 3.29916 3.30152 3.31057 3.34908 3.36986 3.40000 3.66650 3.66797 3.68543 3.70400 3.72853 3.73329 3.76885 3.88490 3.89434 3.90035 3.90739 3.91205 3.92842 3.94636 4.95673 4.97518 4.97809 4.98650 5.00423 5.01700 5.05801 5.36296 5.36369 5.40866 5.42527 5.43882 5.44559 5.46718 5.63167 5.63599 5.64376 5.65072 5.66237 5.67683 5.70716 49.86073 49.88417 49.90192 49.90444 49.91544 49.92040 49.94200 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 O H H H O H O H H H O H O H H O H H O H H -0.709801 0.309654 0.371491 0.290340 -0.723319 0.445362 -0.656195 0.330150 0.278258 0.344592 -0.590260 0.330197 -0.646233 0.306385 0.381531 -0.759277 0.414410 0.305580 -0.759817 0.439626 0.297324 -0.00000 -3.3090 -1.9574 -0.2687 3.8540 -35.1084 -46.6477 -48.9725 -0.6521 -9.9816 -3.4950 8.4678 -3.0715 -5.3963 -0.6521 -9.9816 -3.4950 -22.8271 -13.8091 -2.3214 -21.7434 -5.4283 -23.5462 -7.2656 -2.7995 23.4390 -3.5452 -560.9127 -664.6380 -399.5281 2.5130 -49.2787 -37.5730 -28.8061 -58.9256 -37.7079 -209.4305 -163.1567 -167.2454 15.5865 -41.8187 16.9443 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF76gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3222141 RMSD=3.040e-09 PG=C01 [X(H14O7)] 0 0.7017898267 1.518676462 -1.7357019744 0 0.6649795194 2.168146855 -2.4436958 0 0.311778839 1.934371141 -0.9391038222 0 2.1488914285 0.6391503311 -0.4452314956 0 -2.0614681036 0.7165904214 1.6881467781 0 -1.9470046099 -0.1799604412 1.2669488814 0 -1.6217234375 -1.5857156099 0.4564315837 0 -0.7784430724 -1.9859155115 0.7256514191 0 -2.9997534102 0.9206905769 1.6535939482 0 -1.4555024835 -1.3969468538 -0.490489254 0 2.1456630171 0.330099614 0.4725337045 0 1.4811844128 0.9106031076 0.8835043026 0 -0.3604127297 -1.148220482 -1.9844634773 0 0.3403824018 -1.6610164846 -1.5538755448 0 -0.0229602128 -0.2367192132 -2.0127175045 0 1.1699807771 -2.1955469963 0.2777335389 0 1.6079004469 -1.3287909185 0.4507746142 0 1.7922015528 -2.8796619244 0.540191516 0 -0.0290508071 2.1647539181 0.8355974628 0 -0.8433892891 1.6959761088 1.168874491 0 0.0491025354 2.9788413437 1.3414938262 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.7018,1.5187,-1.7357;.665,2.1681,-2.4437;.3118,1.9344,-.9391;2.1489,.6391,-.4452;-2.0615,.7166,1.6881;-1.947,-.18,1.2669;-1.6217,-1.5857,.4564;-.7784,-1.9859,.7257;-2.9998,.9207,1.6536;-1.4555,-1.3969,-.4905;2.1457,.3301,.4725;1.4812,.9106,.8835;-.3604,-1.1482,-1.9845;.3404,-1.661,-1.5539;-.023,-.2367,-2.0127;1.17,-2.1955,.2777;1.6079,-1.3288,.4508;1.7922,-2.8797,.5402;-.0291,2.1648,.8356;-.8434,1.696,1.1689;.0491,2.9788,1.3415; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-solo/ CONF76 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 441 A 399 A 399 560 441 35 35 389.2382302688 21 21 21 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) -0.0178415280 0.000000 0.961469 0.000000 0.979530 1.563074 0.000000 2.129080 2.921247 2.301410 0.000000 4.472323 5.158746 3.744027 4.720638 0.000000 4.349413 5.109301 3.799891 4.514296 0.997152 0.000000 4.454370 5.266045 4.251701 4.469962 2.647850 1.654960 0.000000 4.531171 5.420744 4.396435 4.102588 3.142625 2.218110 0.971474 0.000000 5.054338 5.636861 4.326185 5.567125 0.960849 1.571371 3.100683 3.774077 0.000000 3.834752 4.584905 3.797660 4.139975 3.095269 2.193449 0.979756 1.511387 3.514719 0.000000 2.893750 3.751698 2.815944 0.968409 4.396253 4.200141 4.226560 3.738769 5.312157 4.108345 0.000000 2.799545 3.649365 2.395310 1.511641 3.638060 3.617850 4.005251 3.677044 4.546641 3.979545 0.973351 0.000000 2.881405 3.501516 3.323701 3.443913 4.456363 3.745195 2.782135 2.867264 4.947926 1.868969 3.808239 3.981893 0.000000 3.205327 3.944570 3.647681 3.128988 4.683226 3.922081 2.810136 2.559995 5.301847 2.103741 3.365994 3.722295 0.969268 0.000000 1.919222 2.538185 2.445062 2.817996 4.331364 3.802812 3.236129 3.336032 4.862380 2.390708 3.346742 3.459321 0.972372 1.539862 0.000000 4.250715 5.167497 4.390151 3.084875 4.572972 3.841449 2.863117 2.010207 5.384293 2.849753 2.714552 3.179933 2.925155 2.080564 3.241339 0.000000 3.702673 4.636338 3.776231 2.228966 4.379377 3.824043 3.239832 2.490383 5.266632 3.205474 1.744013 2.284337 3.136439 2.394911 3.149781 0.986399 0.000000 5.070904 5.971146 5.249274 3.671556 5.394590 4.668857 3.651876 2.727891 6.216524 3.715956 3.229873 3.818469 3.742395 2.824534 4.098451 0.961278 1.564341 0.000000 2.750114 3.351933 1.821759 2.951512 2.637184 3.059787 4.092236 4.219210 3.322933 4.059431 2.868301 1.963670 4.363295 4.525769 3.725588 4.556436 3.877184 5.371253 0.000000 3.294780 3.943195 2.415537 3.560332 1.646984 2.178698 3.447155 3.709042 2.342206 3.562912 3.359307 2.470200 4.273905 4.481527 3.811947 4.471213 3.959003 5.317710 0.996982 0.000000 3.468028 3.919718 2.522111 3.616027 3.113271 3.737383 4.940665 5.070789 3.691736 4.976698 3.488050 2.556995 5.316233 5.476887 4.647123 5.400208 4.666790 6.164620 0.961653 1.572286 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.6332,-1.978,1.2296;-1.0031,-2.5414,1.9153;-1.3715,-1.4568,.8518;.1224,-2.1568,-.7529;-1.7344,2.1383,-.1287;-.7524,2.2018,.0327;.8739,2.1153,.3268;1.3691,1.7375,-.4188;-2.1522,2.7796,.4522;1.0534,1.4603,1.033;.1041,-1.5965,-1.5425;-.7299,-1.1074,-1.4294;1.5972,-.2088,1.6743;2.1053,-.3534,.8616;.8651,-.8472,1.6293;2.2109,.0746,-1.1717;1.4801,-.5296,-1.4435;2.9091,-.0205,-1.8256;-2.2466,-.4366,-.3779;-2.14,.5472,-.2565;-3.1311,-.5789,-.7274; 1.1557501 1.0984862 0.8493994 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= 399 RedAO= T EigKep= 2.90D-04 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 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= 441 441 441 441 441 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.327837256072 -535.343323722235 -0.015486466163 -535.343422701904 -0.000098979669 -535.343479833928 -0.000057132024 -535.343492443599 -0.000012609671 -535.343492647868 -0.000000204269 -535.343492687446 -0.000000039577 -535.343492691751 -0.000000004306 -535.343492691793 -0.000000000042 -535.343492692 9 5.335482215085e+02 -2.044925071679e+03 5.868129687382e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223832 LenY= 11324028910 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. PT504.800S Mon Apr 24 10:00:57 2023 -19.14612 -19.14440 -19.12850 -19.12841 -19.12532 -19.10981 -19.10713 -1.04065 -1.02855 -1.02274 -1.01515 -1.00792 -0.99861 -0.98861 -0.56492 -0.55749 -0.54341 -0.53651 -0.53200 -0.51945 -0.51129 -0.44445 -0.43626 -0.42440 -0.39842 -0.39350 -0.38335 -0.36174 -0.34476 -0.34100 -0.32782 -0.32558 -0.32455 -0.31146 -0.30015 -0.00842 0.02537 0.02803 0.04603 0.07439 0.08086 0.09279 0.10866 0.11048 0.12883 0.13046 0.14158 0.14616 0.15436 0.15978 0.16655 0.17216 0.18594 0.18877 0.19863 0.20272 0.20991 0.22258 0.23493 0.23593 0.23914 0.24901 0.25061 0.25541 0.26157 0.26270 0.27209 0.27974 0.29183 0.29336 0.31335 0.33646 0.35735 0.39472 0.40619 0.41468 0.43467 0.46286 0.47727 0.48605 0.49526 0.50381 0.51405 0.51905 0.53230 0.54398 0.54843 0.55829 0.57777 0.57871 0.58939 0.59806 0.61588 0.63626 0.64082 0.67168 0.67513 0.69578 0.69767 0.72264 0.74935 0.76834 0.78271 0.78617 0.79423 0.80953 0.81431 0.82725 0.83673 0.84029 0.85466 0.86729 0.87439 0.87930 0.88658 0.89742 0.90700 0.91172 0.93036 0.93820 0.94578 0.95529 0.96186 0.97552 0.97912 0.99661 1.00037 1.01771 1.02486 1.03175 1.04245 1.04796 1.07002 1.08695 1.08970 1.09087 1.10349 1.11647 1.12444 1.13597 1.14996 1.16636 1.17275 1.17923 1.18696 1.19719 1.20880 1.21969 1.23458 1.24054 1.26687 1.27456 1.29454 1.29929 1.30504 1.32672 1.33322 1.34635 1.36441 1.38056 1.38965 1.40613 1.44246 1.45428 1.47060 1.48954 1.50449 1.51585 1.53053 1.54320 1.55859 1.57583 1.59161 1.60945 1.64468 1.66333 1.67469 1.72057 1.73130 1.77685 1.82263 1.83474 1.86569 1.88449 1.89937 1.91859 1.94320 1.97730 2.00958 2.04142 2.08358 2.17953 2.20199 2.21038 2.23779 2.28272 2.64635 2.66856 2.69470 2.70008 2.73523 2.74314 2.77541 2.80715 2.81204 2.85798 2.88051 2.90620 2.93094 2.95942 3.06742 3.10641 3.11472 3.12484 3.15458 3.19687 3.20173 3.23176 3.25666 3.26158 3.29319 3.30588 3.32321 3.32988 3.35266 3.36205 3.36650 3.38425 3.38886 3.41491 3.42816 3.43169 3.44100 3.44430 3.46220 3.46929 3.47380 3.49770 3.50315 3.52243 3.53584 3.55604 3.57954 3.59043 3.63658 3.78220 3.80469 3.82185 3.84949 3.86059 3.92909 3.96328 3.97774 4.00406 4.03719 4.04346 4.06586 4.08969 4.11474 4.14520 4.15010 4.16918 4.19916 4.22317 4.23353 4.29713 4.31183 4.32626 4.32827 4.34158 4.36824 4.38541 4.40885 4.60731 4.63140 4.63856 4.65235 4.69506 4.70365 4.71778 4.80674 4.83248 4.84397 4.85086 4.86264 4.87107 4.89266 5.02559 5.05080 5.06417 5.07767 5.10127 5.11631 5.13379 5.15170 5.16259 5.17673 5.18529 5.18852 5.21339 5.23154 5.23739 5.24413 5.25761 5.26942 5.27112 5.27939 5.29943 5.31613 5.33117 5.33721 5.37762 5.39644 5.40348 5.41961 5.43909 5.44811 5.45969 5.47093 5.47503 5.48900 5.50672 5.53402 5.55356 5.56036 5.57801 5.59248 5.59912 5.59983 5.60566 5.61272 5.63030 5.64013 5.69126 5.72409 5.74227 5.75377 5.76235 5.76494 5.80649 5.81889 5.83149 5.88472 6.90393 6.94757 6.96724 6.97450 6.98948 6.99950 7.00996 7.02556 7.03900 7.05481 7.06483 7.06782 7.08740 7.12057 14.34246 14.34846 14.35398 14.36600 14.37631 14.38487 14.38763 14.39467 14.40250 14.41429 14.41953 14.42168 14.43628 14.44629 14.44883 14.45887 14.46008 14.46982 14.48006 14.48386 14.51266 14.65528 14.66028 14.66253 14.66987 14.67652 14.68273 14.71201 15.03311 15.05076 15.05580 15.07031 15.09900 15.10050 15.11603 49.97768 49.99762 50.01388 50.03498 50.04431 50.04885 50.06377 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 O H H H O H O H H H O H O H H O H H O H H -0.646308 0.264693 0.378929 0.265476 -0.739938 0.505389 -0.680449 0.304629 0.231482 0.353959 -0.599321 0.326463 -0.646887 0.283056 0.374481 -0.693682 0.445643 0.264627 -0.719563 0.487506 0.239814 -0.00000 -3.1327 -1.8278 -0.2497 3.6355 -35.1780 -46.1998 -48.3070 -0.5908 -9.3467 -3.2953 8.0503 -2.9715 -5.0787 -0.5908 -9.3467 -3.2953 -21.9228 -12.9511 -1.7082 -20.8884 -4.5741 -22.9314 -6.4683 -2.9134 22.6732 -3.2054 -561.7114 -660.1257 -393.7123 2.7047 -46.7103 -36.6377 -27.8690 -55.1931 -35.5368 -209.4962 -162.0451 -165.6209 15.2366 -40.4722 16.4690 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF76 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3434927 RMSD=6.522e-09 Dipole=0.3009922,1.3913048,0.139654 Quadrupole=-2.1090689,6.1567028,-4.0476339,-6.15051,-2.2915053,-3.0849467 PG=C01 [X(H14O7)] 0 0.7017898267 1.518676462 -1.7357019744 0 0.6649795194 2.168146855 -2.4436958 0 0.311778839 1.934371141 -0.9391038222 0 2.1488914285 0.6391503311 -0.4452314956 0 -2.0614681036 0.7165904214 1.6881467781 0 -1.9470046099 -0.1799604412 1.2669488814 0 -1.6217234375 -1.5857156099 0.4564315837 0 -0.7784430724 -1.9859155115 0.7256514191 0 -2.9997534102 0.9206905769 1.6535939482 0 -1.4555024835 -1.3969468538 -0.490489254 0 2.1456630171 0.330099614 0.4725337045 0 1.4811844128 0.9106031076 0.8835043026 0 -0.3604127297 -1.148220482 -1.9844634773 0 0.3403824018 -1.6610164846 -1.5538755448 0 -0.0229602128 -0.2367192132 -2.0127175045 0 1.1699807771 -2.1955469963 0.2777335389 0 1.6079004469 -1.3287909185 0.4507746142 0 1.7922015528 -2.8796619244 0.540191516 0 -0.0290508071 2.1647539181 0.8355974628 0 -0.8433892891 1.6959761088 1.168874491 0 0.0491025354 2.9788413437 1.3414938262