Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF5 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:.1686,1.2095,-1.6934;.05,.3014,-2.0151;-.6013,1.3734,-1.1339;1.4584,.952,-.4281;-1.7915,1.1559,.5544;-1.7736,.1651,.5868;-1.6238,-1.4946,.5283;-.6804,-1.6871,.6908;-2.7032,1.4142,.6991;-1.7492,-1.7608,-.3878;1.9229,.6307,.3731;1.495,1.1181,1.1051;-.0239,-1.6266,-2.1346;.4004,-2.0162,-2.8998;.54,-1.8325,-1.365;1.1188,-1.7956,.3452;1.4936,-.8572,.4237;1.7324,-2.389,.7807;.3052,2.017,2.1467;.4099,2.955,1.9795;-.5146,1.7604,1.6837; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071338/Gau-32145.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071338/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF5/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-solo/ CONF5 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 2 4 5 5 5 6 7 7 8 11 11 12 13 13 15 16 16 19 19 2 3 4 13 11 6 9 21 7 8 10 16 12 17 19 14 15 16 17 18 20 21 0.9707 0.9657 1.825 1.9331 0.9803 0.9915 0.9585 1.8086 1.6674 0.9765 0.9622 1.8353 0.9779 1.5494 1.8189 0.9578 0.9761 1.8059 1.0135 0.9583 0.9585 0.9759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 6 6 9 6 6 8 7 4 4 12 11 2 2 14 13 8 8 8 15 15 17 12 12 20 1 1 1 2 4 5 5 5 7 7 7 8 11 11 11 12 13 13 13 15 16 16 16 16 16 16 19 19 19 3 4 4 13 11 9 21 21 8 10 10 16 12 17 17 19 14 15 15 16 15 17 18 17 18 18 20 21 21 104.6786 100.6136 100.7032 163.3806 161.396 106.3484 107.5082 119.1545 106.0962 107.2838 103.2878 158.0433 103.9514 102.1324 109.4538 163.9586 115.9856 98.018 106.7485 158.0613 82.2599 107.0529 125.362 102.1643 128.5343 107.5398 108.191 98.5055 105.4441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A30 A31 A32 A33 A34 A35 5 11 5 5 11 5 6 17 21 6 17 21 7 16 19 7 16 19 1 2 4 1 2 4 -1 -1 -1 -2 -2 -2 174.3595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.5698 167.7717 179.4293 180.9943 180.7114 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 3 4 2 3 1 1 1 1 9 9 21 21 6 6 9 9 6 10 7 7 7 4 17 4 4 4 12 12 12 11 11 2 14 13 13 13 1 1 1 1 2 2 4 4 5 5 5 5 5 5 5 5 7 7 8 8 8 11 11 11 11 11 11 11 11 12 12 13 13 15 15 15 2 2 4 4 13 13 11 11 7 7 7 7 19 19 19 19 8 8 16 16 16 12 12 16 16 16 16 16 16 19 19 15 15 16 16 16 13 13 11 11 14 15 12 17 8 10 8 10 12 20 12 20 16 16 15 17 18 19 19 8 15 18 8 15 18 20 21 16 16 8 17 18 -75.7427 28.4045 -60.9157 46.4092 -131.787 -18.6829 -73.2805 40.574 -160.9294 90.1688 -30.5119 -139.4138 59.3025 168.5458 -177.9372 -68.6939 -73.2424 39.4561 -24.0628 76.3501 -156.4769 28.5445 -79.9625 -67.3596 16.5393 153.7676 41.093 124.9919 -97.7797 -92.0367 17.388 53.4037 173.6994 34.3907 -71.479 164.0641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 396.1750827254 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= 3.26D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 24 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00113 0.00215 0.00438 0.00563 0.00638 0.00804 0.01053 0.01292 0.01717 0.02124 0.02743 0.02947 0.03213 0.03597 0.03695 0.04077 0.04791 0.05105 0.05326 0.05386 0.05623 0.06088 0.06469 0.06844 0.07256 0.07953 0.08065 0.08399 0.09361 0.09851 0.10377 0.10940 0.11356 0.12251 0.12789 0.13232 0.14159 0.15622 0.17511 0.19627 0.20014 0.40461 0.44971 0.48318 0.49289 0.50399 0.51283 0.52027 0.53157 0.54144 0.54680 0.55400 0.55878 0.55927 0.56318 0.63198 -6.32991963e-08 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 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 1.83595 1.83475 3.49106 3.71004 1.85383 1.87754 1.81762 3.46486 3.19744 1.84160 1.83253 3.69484 1.84670 3.04192 3.48982 1.81674 1.85454 3.42636 1.90430 1.81662 1.81637 1.84795 1.83291 1.80572 1.78198 2.79228 2.80010 1.86165 1.87278 2.12896 1.90999 1.88287 1.78313 2.60287 1.81060 1.79217 1.94087 2.82392 2.16415 1.76555 1.87503 2.67906 1.39005 1.81983 2.24201 1.81866 2.24059 1.87315 2.12279 1.79270 1.85843 2.97017 2.96486 2.90501 3.11126 3.17586 3.25930 -1.36603 0.49625 -1.05675 0.84380 -2.50337 -0.40745 -1.28503 0.73766 -2.71789 1.67169 -0.35603 -2.24964 1.09789 -2.96835 -3.02388 -0.80694 -1.49800 0.49430 -0.34608 1.43717 -2.63877 0.67748 -1.23737 -1.15796 0.25534 2.67546 0.73860 2.15190 -1.71116 -2.09462 -0.02261 0.97732 -3.01521 0.53701 -1.24762 2.83097 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00002 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00040 0.00028 -0.00002 -0.00000 0.00000 -0.00005 0.00005 -0.00002 0.00002 0.00047 0.00002 0.00004 -0.00023 -0.00000 0.00005 -0.00068 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00004 0.00016 -0.00024 -0.00016 -0.00002 0.00016 0.00006 -0.00002 0.00007 -0.00005 -0.00035 -0.00003 -0.00003 0.00018 0.00009 0.00009 -0.00004 0.00004 0.00004 0.00015 -0.00020 0.00018 0.00013 -0.00024 -0.00000 -0.00018 0.00007 0.00003 0.00002 -0.00005 0.00000 0.00003 0.00002 0.00003 0.00016 0.00035 -0.00041 -0.00033 -0.00056 -0.00049 0.00030 0.00048 0.00019 0.00021 0.00038 0.00040 -0.00054 -0.00071 -0.00038 -0.00055 -0.00050 -0.00045 0.00046 0.00065 0.00057 -0.00119 -0.00122 -0.00042 -0.00028 -0.00049 -0.00042 -0.00027 -0.00049 0.00152 0.00151 0.00058 0.00068 -0.00058 -0.00039 -0.00031 0.00001 -0.00000 -0.00007 -0.00027 -0.00001 -0.00003 -0.00000 0.00023 0.00012 0.00001 -0.00000 -0.00017 0.00003 -0.00003 -0.00047 -0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00007 -0.00002 0.00007 -0.00000 0.00002 0.00001 0.00004 0.00014 -0.00001 -0.00002 0.00001 -0.00008 -0.00013 0.00005 0.00004 0.00003 -0.00000 -0.00002 0.00006 0.00007 0.00002 -0.00013 0.00012 -0.00012 -0.00018 -0.00013 -0.00002 -0.00007 0.00013 0.00017 -0.00004 -0.00008 -0.00004 0.00000 0.00009 0.00014 0.00018 -0.00001 0.00003 -0.00022 -0.00038 0.00015 0.00010 0.00019 0.00014 0.00002 -0.00025 0.00003 -0.00024 0.00025 0.00042 -0.00029 -0.00043 -0.00051 -0.00028 -0.00015 0.00019 0.00026 0.00021 0.00015 0.00022 0.00017 0.00043 0.00019 -0.00001 0.00005 0.00002 -0.00008 0.00016 0.00000 -0.00001 0.00033 0.00001 -0.00003 -0.00003 -0.00000 0.00018 0.00017 -0.00001 0.00001 0.00030 0.00005 0.00001 -0.00069 -0.00000 0.00006 -0.00070 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00005 0.00024 -0.00025 -0.00009 -0.00002 0.00018 0.00007 0.00001 0.00021 -0.00005 -0.00037 -0.00002 -0.00010 0.00006 0.00014 0.00012 -0.00001 0.00004 0.00002 0.00021 -0.00014 0.00020 -0.00001 -0.00012 -0.00012 -0.00036 -0.00006 0.00001 -0.00004 0.00008 0.00017 -0.00001 -0.00006 -0.00001 0.00016 0.00044 -0.00027 -0.00015 -0.00058 -0.00046 0.00008 0.00010 0.00034 0.00031 0.00056 0.00054 -0.00052 -0.00097 -0.00034 -0.00079 -0.00024 -0.00003 0.00017 0.00022 0.00005 -0.00147 -0.00136 -0.00023 -0.00001 -0.00029 -0.00026 -0.00005 -0.00033 0.00195 0.00171 0.00057 0.00073 -0.00056 -0.00046 -0.00016 1.83595 1.83474 3.49139 3.71005 1.85380 1.87751 1.81762 3.46504 3.19761 1.84159 1.83254 3.69515 1.84675 3.04193 3.48913 1.81673 1.85460 3.42566 1.90431 1.81662 1.81637 1.84793 1.83293 1.80577 1.78222 2.79203 2.80001 1.86162 1.87296 2.12903 1.91001 1.88308 1.78308 2.60250 1.81058 1.79206 1.94092 2.82406 2.16427 1.76554 1.87507 2.67908 1.39026 1.81970 2.24221 1.81865 2.24047 1.87303 2.12243 1.79263 1.85845 2.97012 2.96494 2.90518 3.11125 3.17580 3.25929 -1.36587 0.49669 -1.05702 0.84365 -2.50394 -0.40791 -1.28495 0.73776 -2.71755 1.67200 -0.35547 -2.24911 1.09737 -2.96932 -3.02422 -0.80773 -1.49825 0.49426 -0.34591 1.43739 -2.63871 0.67601 -1.23873 -1.15818 0.25533 2.67517 0.73834 2.15185 -1.71149 -2.09267 -0.02090 0.97788 -3.01448 0.53645 -1.24809 2.83081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.001642 0.000337 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.165293e-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 1 1 1 2 4 5 5 5 6 7 7 8 11 11 12 13 13 15 16 16 19 19 2 3 4 13 11 6 9 21 7 8 10 16 12 17 19 14 15 16 17 18 20 21 0.9715 0.9709 1.8474 1.9633 0.981 0.9936 0.9618 1.8335 1.692 0.9745 0.9697 1.9552 0.9772 1.6097 1.8467 0.9614 0.9814 1.8132 1.0077 0.9613 0.9612 0.9779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 6 6 9 6 6 8 7 4 4 12 11 2 2 14 13 8 8 8 15 15 17 12 12 20 1 1 1 2 4 5 5 5 7 7 7 8 11 11 11 12 13 13 13 15 16 16 16 16 16 16 19 19 19 3 4 4 13 11 9 21 21 8 10 10 16 12 17 17 19 14 15 15 16 15 17 18 17 18 18 20 21 21 105.0179 103.4602 102.1001 159.9859 160.4338 106.6646 107.3023 121.9807 109.4346 107.8807 102.166 149.1337 103.7395 102.6835 111.2034 161.7989 123.9965 101.1586 107.4313 153.499 79.6441 104.2689 128.4576 104.2013 128.3765 107.3236 121.6269 102.7139 106.4805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A30 A31 A32 A33 A34 5 11 5 5 11 6 17 21 6 17 7 16 19 7 16 1 2 4 1 2 -1 -1 -1 -2 -2 170.178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.8741 166.4449 178.262 181.9636 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 3 4 2 3 1 1 1 1 9 9 21 21 6 6 9 9 6 10 7 7 7 4 17 4 4 4 12 12 12 11 11 2 14 13 13 1 1 1 1 2 2 4 4 5 5 5 5 5 5 5 5 7 7 8 8 8 11 11 11 11 11 11 11 11 12 12 13 13 15 15 2 2 4 4 13 13 11 11 7 7 7 7 19 19 19 19 8 8 16 16 16 12 12 16 16 16 16 16 16 19 19 15 15 16 16 13 13 11 11 14 15 12 17 8 10 8 10 12 20 12 20 16 16 15 17 18 19 19 8 15 18 8 15 18 20 21 16 16 8 17 -78.268 28.4329 -60.5471 48.346 -143.4325 -23.3453 -73.627 42.2649 -155.7235 95.7805 -20.3991 -128.895 62.9044 -170.0741 -173.2557 -46.2343 -85.8294 28.3211 -19.8289 82.3437 -151.1901 38.8167 -70.8959 -66.3462 14.6298 153.2926 42.3189 123.2949 -98.0423 -120.0129 -1.2956 55.9961 -172.7587 30.7684 -71.4834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0189065181 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:.1686,1.2095,-1.6934;.05,.3014,-2.0151;-.6013,1.3734,-1.1339;1.4584,.9521,-.4281;-1.7915,1.1559,.5544;-1.7736,.1651,.5868;-1.6238,-1.4945,.5283;-.6804,-1.6871,.6908;-2.7032,1.4142,.6991;-1.7493,-1.7608,-.3878;1.9229,.6307,.3731;1.495,1.1181,1.1051;-.0239,-1.6266,-2.1346;.4004,-2.0162,-2.8998;.54,-1.8325,-1.365;1.1188,-1.7956,.3452;1.4936,-.8572,.4236;1.7324,-2.389,.7807;.3052,2.017,2.1467;.41,2.955,1.9795;-.5146,1.7604,1.6837; 0.000000 0.970665 0.000000 0.965695 1.532908 0.000000 1.825023 2.219337 2.217636 0.000000 2.982859 3.274687 2.077125 3.401287 0.000000 3.172127 3.180260 2.407390 3.477842 0.991540 0.000000 3.931945 3.534909 3.468966 4.049731 2.655900 1.667400 0.000000 3.846438 3.436445 3.564061 3.576499 3.055475 2.153255 0.976459 0.000000 3.743408 4.023073 2.789221 4.336227 0.958532 1.561084 3.107264 3.702670 0.000000 3.768959 3.183983 3.420192 4.201179 3.065394 2.158557 0.962194 1.520258 3.488818 0.000000 2.771819 3.052844 3.032195 0.980321 3.755714 3.731843 4.137582 3.500010 4.703243 4.447769 0.000000 3.098276 3.534242 3.077825 1.542618 3.332602 3.444018 4.109252 3.574001 4.228198 4.587184 0.977937 0.000000 2.876662 1.933117 3.214802 3.429137 4.254155 3.698378 3.109368 2.901307 4.945216 2.458898 3.895450 4.509636 0.000000 3.451705 2.505357 3.951119 4.004901 5.176751 4.652023 4.015172 3.764175 5.861103 3.316124 4.476209 5.202095 0.957801 0.000000 3.082070 2.283865 3.410812 3.078098 4.248615 3.626692 2.894978 2.395176 5.031889 2.490153 3.316733 3.964791 0.976076 1.552069 0.000000 3.753574 3.333294 3.897344 2.874537 4.150335 3.502698 2.765142 1.835298 5.003572 2.960452 2.556224 3.034599 2.735717 3.330950 1.805910 0.000000 3.241734 3.061706 3.433735 2.000053 3.855149 3.427374 3.183642 2.342331 4.780026 3.462836 1.549422 2.089583 3.072443 3.685655 2.249419 1.013519 0.000000 4.638515 4.229114 4.823671 3.563581 5.003564 4.342019 3.482483 2.514412 5.843400 3.725839 3.053053 3.530093 3.487885 3.931902 2.517100 0.958268 1.590878 0.000000 3.926445 4.508754 3.463877 3.015550 2.770039 3.191296 4.321003 4.100146 3.392534 4.991575 2.772009 1.818948 5.631513 6.460894 5.215888 4.294527 3.555590 4.828592 0.000000 4.073682 4.809113 3.635545 3.302624 3.180227 3.806702 5.102948 4.939446 3.702010 5.701243 3.204888 2.305618 6.172923 6.965646 5.841398 5.073556 4.257649 5.634149 0.958505 0.000000 3.489230 4.015997 2.845366 3.000956 1.808628 2.309395 3.627659 3.591456 2.424675 4.267785 2.989143 2.187691 5.127585 6.009040 4.828608 4.135781 3.531669 4.804362 0.975878 1.539237 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:.0725,-.344,2.0635;.986,-.1686,1.786;-.4226,.4362,1.783;-.4405,-1.5467,.7902;-1.3094,1.7199,.4118;-.5388,1.7831,-.209;.8241,1.7641,-1.1693;.9125,.8481,-1.4958;-1.6344,2.6138,.5303;1.5844,1.8663,-.5886;-.6515,-1.9448,-.0804;-1.4964,-1.5228,-.3341;2.5917,.0538,.7329;3.3786,-.3742,1.072;2.3112,-.4542,-.0519;1.2705,-.9511,-1.4416;.4886,-1.3958,-.9745;1.5021,-1.4935,-2.1969;-2.8826,-.3601,-.5219;-3.5254,-.5477,.1639;-2.4276,.4544,-.2358; 1.4176687 0.9809052 0.9028632 -19.14214 -19.14129 -19.13745 -19.13690 -19.12762 -19.11460 -19.11214 -1.04345 -1.03521 -1.02563 -1.02520 -1.01532 -1.00850 -0.99391 -0.56669 -0.55967 -0.54981 -0.54333 -0.54148 -0.52736 -0.52218 -0.44611 -0.43944 -0.41980 -0.40233 -0.39814 -0.39282 -0.37085 -0.34164 -0.34001 -0.33683 -0.33287 -0.32118 -0.31946 -0.30576 -0.00698 0.02014 0.03749 0.04563 0.06608 0.07902 0.09713 0.10780 0.11364 0.12655 0.13728 0.13979 0.14742 0.15366 0.16039 0.16438 0.17887 0.18847 0.19772 0.20164 0.20886 0.21040 0.22140 0.23280 0.23542 0.25106 0.25196 0.25368 0.25659 0.26510 0.27529 0.28162 0.28477 0.29973 0.30345 0.33797 0.36189 0.38610 0.41903 0.43102 0.44407 0.46005 0.49576 0.50605 0.51034 0.53145 0.53276 0.54303 0.56330 0.57221 0.58139 0.60333 0.61698 0.62456 0.63288 0.66546 0.89266 0.92567 0.93764 0.94302 0.95990 0.97930 0.98979 0.99699 1.01553 1.02334 1.02739 1.03779 1.04665 1.05741 1.06327 1.07001 1.07686 1.08239 1.09629 1.10275 1.13113 1.20119 1.22524 1.24963 1.26021 1.27988 1.29736 1.30525 1.32648 1.32660 1.34628 1.34817 1.37714 1.38028 1.41972 1.43689 1.44712 1.45767 1.48478 1.51285 1.54455 1.57114 1.58007 1.58977 1.59305 1.61919 1.64903 1.67732 1.69267 1.70719 1.74465 1.75768 1.76201 1.79704 1.81250 1.84831 2.00844 2.01658 2.02272 2.03989 2.05275 2.15209 2.20426 2.23556 2.26538 2.30885 2.34107 2.35268 2.38515 2.43340 2.49525 2.50288 2.51327 2.57336 2.61459 2.63988 2.66823 2.67729 2.70248 2.72332 2.77142 2.77274 2.79442 2.86372 3.06043 3.06625 3.07098 3.09766 3.10997 3.11121 3.12105 3.13440 3.14375 3.16331 3.17621 3.17981 3.19132 3.21830 3.29003 3.30757 3.31678 3.32187 3.34924 3.36359 3.37123 3.64460 3.65656 3.68922 3.71695 3.73254 3.74337 3.80084 3.88995 3.89255 3.90064 3.91727 3.91848 3.93293 3.95018 4.98002 4.98455 4.99824 5.00167 5.00474 5.02255 5.06068 5.35045 5.36939 5.39020 5.41140 5.42767 5.47458 5.50338 5.62897 5.65254 5.65930 5.67149 5.69170 5.71623 5.72864 49.87275 49.87775 49.89616 49.91263 49.91783 49.93577 49.97087 1-A. 1.4814 1.2517 -0.1590 1.9459 -34.7894 -46.6426 -51.9638 -7.6661 -4.9016 6.2298 9.6759 -2.1773 -7.4986 -7.6661 -4.9016 6.2298 13.4269 28.6165 -24.2239 -3.7100 -8.8752 25.8444 12.6327 -10.1028 4.6083 3.1593 -658.6248 -486.5185 -428.8432 -29.6836 -31.9581 -53.0039 40.0672 -15.8664 44.6083 -190.3063 -196.4833 -148.0228 -6.1411 -11.0564 -24.5961 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:.1173,1.1765,-1.676;-.0277,.2738,-2.0045;-.6472,1.3632,-1.1074;1.4769,.9719,-.442;-1.827,1.2323,.4929;-1.8173,.2394,.5262;-1.5708,-1.4299,.4012;-.6741,-1.6495,.7133;-2.7474,1.5018,.5671;-1.5198,-1.6536,-.541;1.9672,.667,.351;1.5505,1.1594,1.0851;-.0935,-1.688,-2.04;.1138,-2.2189,-2.8142;.5623,-1.9126,-1.3453;1.2354,-1.8356,.3365;1.5967,-.8982,.4155;1.8723,-2.4238,.752;.2857,1.9745,2.1558;.3237,2.9141,2.3547;-.5434,1.8296,1.6579; 0.000000 0.971541 0.000000 0.970906 1.541231 0.000000 1.847390 2.278661 2.259973 0.000000 2.913382 3.223927 1.992497 3.443509 0.000000 3.077469 3.099791 2.302315 3.510802 0.993552 0.000000 3.736029 3.327355 3.306044 3.970874 2.676104 1.692014 0.000000 3.784396 3.391698 3.520203 3.582354 3.111739 2.215833 0.974531 0.000000 3.652902 3.939286 2.689562 4.375316 0.961844 1.568561 3.163342 3.775012 0.000000 3.460884 2.843053 3.191046 3.985287 3.080896 2.193367 0.969733 1.512751 3.562501 0.000000 2.791148 3.111714 3.073566 0.981004 3.838753 3.812627 4.113011 3.531844 4.792797 4.282468 0.000000 3.110919 3.580589 3.111003 1.540370 3.429817 3.535652 4.112733 3.602369 4.342486 4.470275 0.977234 0.000000 2.895294 1.963269 3.238237 3.477705 4.236668 3.643072 2.865027 2.814079 4.900523 2.069378 3.938178 4.536122 0.000000 3.581174 2.624760 4.040277 4.203118 5.158994 4.575048 3.714726 3.658982 5.784768 2.855789 4.667117 5.355503 0.961376 0.000000 3.138541 2.358659 3.500076 3.157946 4.356502 3.714388 2.798862 2.415754 5.125430 2.247035 3.391972 4.039869 0.981382 1.566082 0.000000 3.791231 3.394943 3.982628 2.923431 4.337672 3.696058 2.836147 1.955226 5.201367 2.897284 2.607409 3.103157 2.726808 3.366293 1.813151 0.000000 3.296598 3.141482 3.531020 2.060826 4.033235 3.600242 3.211836 2.410321 4.965262 3.346309 1.609716 2.164271 3.083828 3.791354 2.280242 1.007713 0.000000 4.683719 4.299445 4.913850 3.621121 5.207593 4.555919 3.600779 2.661763 6.065098 3.710921 3.118081 3.612956 3.492930 3.981433 2.525043 0.961311 1.586353 0.000000 3.917620 4.505436 3.448550 3.028679 2.789223 3.176305 4.256200 4.016916 3.456467 4.867799 2.791811 1.846735 5.582330 6.505014 5.238704 4.327642 3.605468 4.881836 0.000000 4.394127 5.108591 3.915901 3.594983 3.304599 3.883490 5.125990 4.951422 3.823845 5.713782 3.430079 2.489161 6.377067 7.287642 6.086417 5.240606 4.462554 5.784408 0.961182 0.000000 3.460934 4.012497 2.806300 3.037598 1.833522 2.330782 3.641358 3.607480 2.480933 4.233363 3.059864 2.271916 5.123555 6.068164 4.924079 4.283003 3.682979 4.974663 0.977892 1.553525 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:.0374,.2167,2.0366;.9534,.3615,1.747;-.483,.8921,1.5721;-.4545,-1.3281,1.1509;-1.3703,1.7983,.0354;-.5858,1.729,-.5703;.8501,1.4138,-1.4079;.8879,.4686,-1.6424;-1.6758,2.7091,-.012;1.5852,1.4984,-.7811;-.6487,-1.9524,.4195;-1.4968,-1.6291,.0574;2.5587,.3242,.6174;3.4515,.2116,.9557;2.3651,-.4435,.0375;1.3502,-1.3659,-1.1486;.5626,-1.683,-.6059;1.6134,-2.0912,-1.7221;-2.8437,-.5044,-.5183;-3.7188,-.5213,-.121;-2.4745,.3831,-.3384; 1.4256619 0.9914545 0.8871302 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= 3.99D-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 5.82816923e-01 4.92471139e-01 -6.25573302e-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 0.003289478 0.001101875 0.000100924 -0.001492988 -0.002629183 -0.001898876 -0.003908278 0.000914409 0.002280968 -0.000102092 0.001530498 -0.001438400 0.003992342 0.001825524 -0.001294734 -0.001512920 -0.001598218 0.000434501 -0.000952351 0.001374502 0.001658356 0.002356289 -0.001358237 0.000289482 -0.003299971 0.001118889 0.000367590 -0.000319268 -0.001761274 -0.003776714 0.001471218 0.000093600 0.000161831 0.000094554 0.001090535 0.001535081 -0.003353827 0.003953751 0.001254318 0.001065136 -0.002095200 -0.003130010 0.002107080 -0.002179628 0.002577623 -0.002789261 -0.000185183 -0.001229200 0.001450471 -0.000483418 0.000592358 0.002011287 -0.002198661 0.001321590 0.002830941 -0.002615446 0.000711168 0.000030987 0.003980731 0.000724335 -0.002968828 0.000120132 -0.001242194 0.003992342 0.001989601 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.324792002297 -535.324792423263 -0.000000420966 -535.324792422856 0.000000000407 -535.324792429276 -0.000000006420 -535.324792429410 -0.000000000133 -535.324792429422 -0.000000000012 -535.324792429 6 5.336077828553e+02 -2.057486143745e+03 5.930083425393e+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) PT4310.100S Mon Apr 24 05:58:13 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 -0.644294 0.361029 0.322167 0.339896 -0.754822 0.423327 -0.589807 0.346681 0.302328 0.275821 -0.684136 0.388751 -0.684078 0.292835 0.365878 -0.799388 0.435604 0.308875 -0.645962 0.260542 0.378753 0.00000 -19.14671 -19.14220 -19.13594 -19.13099 -19.12660 -19.10996 -19.10625 -1.04132 -1.03368 -1.02228 -1.01895 -1.01223 -1.00219 -0.98829 -0.56796 -0.55803 -0.54784 -0.54117 -0.53320 -0.52230 -0.51508 -0.44196 -0.43584 -0.42192 -0.39920 -0.39484 -0.38868 -0.36511 -0.34179 -0.33880 -0.33662 -0.32799 -0.31952 -0.31423 -0.29978 -0.00561 0.01933 0.03685 0.04669 0.07468 0.07849 0.10013 0.10770 0.11628 0.12155 0.13866 0.14136 0.14860 0.15241 0.16738 0.17210 0.18324 0.18631 0.19839 0.20304 0.20872 0.21645 0.22299 0.23277 0.23440 0.24887 0.25003 0.25507 0.25751 0.27051 0.27770 0.27963 0.28759 0.29590 0.29986 0.32607 0.33826 0.39547 0.41519 0.43471 0.44199 0.46775 0.49912 0.50980 0.51426 0.52580 0.54034 0.54620 0.56179 0.56543 0.58873 0.60336 0.62427 0.62842 0.63851 0.64936 0.88745 0.91016 0.93551 0.95351 0.96527 0.97471 0.98410 0.99437 1.01114 1.01396 1.02358 1.04022 1.04102 1.05444 1.06286 1.06821 1.07239 1.07841 1.09077 1.09703 1.14020 1.20110 1.23139 1.23880 1.26806 1.28711 1.29528 1.31338 1.32348 1.32886 1.34645 1.37101 1.37779 1.39615 1.41013 1.42511 1.45623 1.46670 1.48041 1.51409 1.53523 1.55214 1.57360 1.58796 1.60874 1.61577 1.65437 1.68518 1.69541 1.71586 1.74638 1.75777 1.77982 1.80905 1.82696 1.85624 2.01250 2.01345 2.02680 2.03885 2.09293 2.16880 2.18791 2.22976 2.27114 2.28165 2.30495 2.32804 2.36408 2.41507 2.45744 2.47736 2.49254 2.50110 2.61004 2.61911 2.64350 2.65974 2.69052 2.74774 2.76071 2.78108 2.79078 2.85239 3.05199 3.07124 3.07315 3.09685 3.11351 3.11806 3.12676 3.13256 3.14226 3.15718 3.16526 3.18386 3.19031 3.21283 3.29319 3.30215 3.30699 3.32511 3.34919 3.35938 3.38639 3.65004 3.66773 3.68355 3.70882 3.72412 3.74269 3.77921 3.88800 3.89347 3.89989 3.91582 3.91823 3.93352 3.95345 4.97332 4.98298 4.98922 4.99604 5.00612 5.03174 5.06619 5.35635 5.36748 5.39983 5.41620 5.42345 5.46794 5.48455 5.61995 5.63304 5.64468 5.65833 5.66941 5.69243 5.71739 49.86804 49.88259 49.89470 49.90365 49.92454 49.93085 49.96135 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 -0.640772 0.346369 0.327501 0.338843 -0.741435 0.414086 -0.589523 0.326324 0.303023 0.295619 -0.670245 0.372016 -0.692706 0.310244 0.356783 -0.778980 0.424882 0.309808 -0.649230 0.268631 0.368762 -0.00000 4.93111460e-01 5.34101254e-01 -3.17154523e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2534 1.3575 -0.8061 2.0159 -29.0600 -44.4404 -55.2575 -7.9583 -0.8703 5.6613 13.8593 -1.5211 -12.3382 -7.9583 -0.8703 5.6613 3.1049 25.5160 -16.2836 -3.1719 -0.3916 19.4302 10.7157 -12.2897 -7.6595 8.9685 -529.7186 -466.0911 -437.0091 -8.9083 8.5443 -71.0372 44.0801 -3.0033 24.4939 -197.5596 -203.6718 -147.3165 6.7658 -7.5017 -21.1527 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3247924 6.463E-9 1.133E-5 -2.0771963,5.0167889,-2.9395926,-8.2513107,0.6057478,7.837708 C01 [X(H14O7)] -0.5535061 -0.5552226 -0.1198706 0.000010973 -0.000003673 0.000012406 -0.000008251 -0.000004049 -0.000007840 -0.000003644 -0.000002145 -0.000002492 -0.000004197 -0.000006959 0.000005183 -0.000007717 -0.000017067 -0.000001950 -0.000005937 0.000021704 0.000000678 0.000003371 0.000012665 -0.000012616 -0.000001078 -0.000011284 0.000014959 0.000003936 -0.000000859 -0.000001951 0.000002891 -0.000007800 -0.000000061 0.000017353 0.000020741 -0.000030944 -0.000028724 -0.000012849 0.000035648 -0.000000966 0.000013651 -0.000008762 -0.000001947 -0.000004129 0.000004714 0.000007639 0.000003091 -0.000001778 -0.000020626 -0.000017303 -0.000007074 0.000004645 0.000003470 0.000004715 0.000006356 0.000014235 0.000005354 0.000003060 -0.000003350 -0.000003501 0.000004914 -0.000002181 -0.000007695 0.000017948 0.000004092 0.000003007 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:.1173,1.1765,-1.676;-.0277,.2738,-2.0045;-.6472,1.3632,-1.1074;1.4769,.9719,-.442;-1.827,1.2323,.4929;-1.8173,.2394,.5262;-1.5708,-1.4299,.4012;-.6741,-1.6495,.7133;-2.7474,1.5018,.5671;-1.5198,-1.6536,-.541;1.9672,.667,.351;1.5505,1.1594,1.0851;-.0935,-1.688,-2.04;.1138,-2.2189,-2.8142;.5623,-1.9126,-1.3453;1.2354,-1.8356,.3365;1.5967,-.8982,.4155;1.8723,-2.4238,.752;.2857,1.9745,2.1558;.3237,2.9141,2.3547;-.5434,1.8296,1.6579; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF5 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:.1173,1.1765,-1.676;-.0277,.2738,-2.0045;-.6472,1.3632,-1.1074;1.4769,.9719,-.442;-1.827,1.2323,.4929;-1.8173,.2394,.5262;-1.5708,-1.4299,.4012;-.6741,-1.6495,.7133;-2.7474,1.5018,.5671;-1.5198,-1.6536,-.541;1.9672,.667,.351;1.5505,1.1594,1.0851;-.0935,-1.688,-2.04;.1138,-2.2189,-2.8142;.5623,-1.9126,-1.3453;1.2354,-1.8356,.3365;1.5967,-.8982,.4155;1.8723,-2.4238,.752;.2857,1.9745,2.1558;.3237,2.9141,2.3547;-.5434,1.8296,1.6579; Optimization 7H2O-solo/ CONF5 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/CONF5/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 2 4 5 5 5 6 7 7 8 11 11 12 13 13 15 16 16 19 19 2 3 4 13 11 6 9 21 7 8 10 16 12 17 19 14 15 16 17 18 20 21 0.9715 0.9709 1.8474 1.9633 0.981 0.9936 0.9618 1.8335 1.692 0.9745 0.9697 1.9552 0.9772 1.6097 1.8467 0.9614 0.9814 1.8132 1.0077 0.9613 0.9612 0.9779 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 6 6 9 6 6 8 7 4 4 12 11 2 2 14 13 8 8 8 15 15 17 12 12 20 1 1 1 2 4 5 5 5 7 7 7 8 11 11 11 12 13 13 13 15 16 16 16 16 16 16 19 19 19 3 4 4 13 11 9 21 21 8 10 10 16 12 17 17 19 14 15 15 16 15 17 18 17 18 18 20 21 21 105.0179 103.4602 102.1001 159.9859 160.4338 106.6646 107.3023 121.9807 109.4346 107.8807 102.166 149.1337 103.7395 102.6835 111.2034 161.7989 123.9965 101.1586 107.4313 153.499 79.6441 104.2689 128.4576 104.2013 128.3765 107.3236 121.6269 102.7139 106.4805 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A30 A31 A32 A33 A34 A35 5 11 5 5 11 5 6 17 21 6 17 21 7 16 19 7 16 19 1 2 4 1 2 4 -1 -1 -1 -2 -2 -2 170.178 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.8741 166.4449 178.262 181.9636 186.7441 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 3 4 2 3 1 1 1 1 9 9 21 21 6 6 9 9 6 10 7 7 7 4 17 4 4 4 12 12 12 11 11 2 14 13 13 13 1 1 1 1 2 2 4 4 5 5 5 5 5 5 5 5 7 7 8 8 8 11 11 11 11 11 11 11 11 12 12 13 13 15 15 15 2 2 4 4 13 13 11 11 7 7 7 7 19 19 19 19 8 8 16 16 16 12 12 16 16 16 16 16 16 19 19 15 15 16 16 16 13 13 11 11 14 15 12 17 8 10 8 10 12 20 12 20 16 16 15 17 18 19 19 8 15 18 8 15 18 20 21 16 16 8 17 18 -78.268 28.4329 -60.5471 48.346 -143.4325 -23.3453 -73.627 42.2649 -155.7235 95.7805 -20.3991 -128.895 62.9044 -170.0741 -173.2557 -46.2343 -85.8294 28.3211 -19.8289 82.3437 -151.1901 38.8167 -70.8959 -66.3462 14.6298 153.2926 42.3189 123.2949 -98.0423 -120.0129 -1.2956 55.9961 -172.7587 30.7684 -71.4834 162.2026 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00032 0.00055 0.00081 0.00116 0.00139 0.00174 0.00213 0.00284 0.00424 0.00479 0.00499 0.00677 0.00751 0.00798 0.00868 0.01023 0.01127 0.01257 0.01361 0.01443 0.01559 0.01659 0.01690 0.01746 0.02076 0.02139 0.02150 0.02416 0.02682 0.02790 0.02800 0.03029 0.03453 0.04807 0.05633 0.05978 0.06294 0.07313 0.08325 0.08502 0.08809 0.11890 0.29238 0.37603 0.42606 0.44174 0.46766 0.47374 0.47904 0.49159 0.49435 0.49840 0.50724 0.54091 0.54242 0.54266 0.54290 Angle between quadratic step and forces= 73.77 degrees. 1 2 3 0.00134874 0.00000519 0.00000000 0.00000438 0.00000091 0.00000091 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 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 1.83595 1.83475 3.49106 3.71004 1.85383 1.87754 1.81762 3.46486 3.19744 1.84160 1.83253 3.69484 1.84670 3.04192 3.48982 1.81674 1.85454 3.42636 1.90430 1.81662 1.81637 1.84795 1.83291 1.80572 1.78198 2.79228 2.80010 1.86165 1.87278 2.12896 1.90999 1.88287 1.78313 2.60287 1.81060 1.79217 1.94087 2.82392 2.16415 1.76555 1.87503 2.67906 1.39005 1.81983 2.24201 1.81866 2.24059 1.87315 2.12279 1.79270 1.85843 2.97017 2.96486 2.90501 3.11126 3.17586 3.25930 -1.36603 0.49625 -1.05675 0.84380 -2.50337 -0.40745 -1.28503 0.73766 -2.71789 1.67169 -0.35603 -2.24964 1.09789 -2.96835 -3.02388 -0.80694 -1.49800 0.49430 -0.34608 1.43717 -2.63877 0.67748 -1.23737 -1.15796 0.25534 2.67546 0.73860 2.15190 -1.71116 -2.09462 -0.02261 0.97732 -3.01521 0.53701 -1.24762 2.83097 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00002 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 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 -0.00055 -0.00043 0.00000 -0.00008 -0.00001 0.00062 0.00031 -0.00005 0.00003 0.00159 0.00011 -0.00007 -0.00124 -0.00000 0.00003 -0.00001 0.00004 0.00001 0.00002 -0.00003 0.00006 0.00033 0.00033 -0.00092 0.00057 0.00000 0.00026 -0.00007 0.00066 0.00023 -0.00001 -0.00190 -0.00003 -0.00019 -0.00057 0.00102 0.00142 0.00041 -0.00002 0.00002 0.00050 -0.00048 0.00066 -0.00063 0.00012 -0.00030 -0.00312 -0.00056 -0.00014 -0.00015 0.00033 0.00026 0.00015 0.00005 -0.00007 -0.00046 0.00004 -0.00022 0.00005 -0.00159 -0.00037 0.00073 0.00002 0.00191 0.00158 0.00210 0.00176 -0.00174 -0.00599 -0.00160 -0.00585 -0.00020 0.00031 -0.00026 -0.00074 -0.00118 -0.00785 -0.00739 -0.00028 0.00012 -0.00044 -0.00053 -0.00014 -0.00069 0.01056 0.00806 0.00079 0.00270 -0.00064 -0.00033 0.00076 0.00000 -0.00000 -0.00055 -0.00043 0.00000 -0.00008 -0.00001 0.00062 0.00031 -0.00005 0.00003 0.00159 0.00011 -0.00007 -0.00124 -0.00000 0.00003 -0.00001 0.00004 0.00001 0.00002 -0.00003 0.00006 0.00033 0.00033 -0.00092 0.00057 -0.00000 0.00026 -0.00007 0.00065 0.00023 -0.00001 -0.00190 -0.00003 -0.00019 -0.00057 0.00102 0.00142 0.00041 -0.00002 0.00002 0.00050 -0.00048 0.00066 -0.00063 0.00012 -0.00030 -0.00312 -0.00056 -0.00014 -0.00015 0.00033 0.00026 0.00015 0.00004 -0.00007 -0.00046 0.00004 -0.00022 0.00005 -0.00159 -0.00037 0.00072 0.00002 0.00191 0.00158 0.00210 0.00176 -0.00174 -0.00599 -0.00160 -0.00585 -0.00020 0.00031 -0.00026 -0.00074 -0.00118 -0.00785 -0.00739 -0.00028 0.00012 -0.00044 -0.00054 -0.00014 -0.00069 0.01056 0.00806 0.00079 0.00270 -0.00064 -0.00033 0.00076 1.83595 1.83474 3.49051 3.70961 1.85383 1.87746 1.81761 3.46547 3.19775 1.84155 1.83256 3.69643 1.84681 3.04185 3.48858 1.81673 1.85458 3.42635 1.90435 1.81662 1.81639 1.84792 1.83297 1.80605 1.78231 2.79136 2.80067 1.86165 1.87304 2.12890 1.91065 1.88310 1.78312 2.60097 1.81056 1.79197 1.94030 2.82494 2.16557 1.76597 1.87501 2.67908 1.39055 1.81936 2.24266 1.81803 2.24072 1.87285 2.11967 1.79213 1.85829 2.97002 2.96519 2.90527 3.11141 3.17591 3.25923 -1.36649 0.49629 -1.05697 0.84385 -2.50496 -0.40782 -1.28431 0.73768 -2.71598 1.67326 -0.35393 -2.24788 1.09615 -2.97435 -3.02548 -0.81279 -1.49821 0.49460 -0.34634 1.43643 -2.63995 0.66962 -1.24476 -1.15824 0.25546 2.67502 0.73807 2.15177 -1.71185 -2.08406 -0.01455 0.97811 -3.01251 0.53637 -1.24795 2.83172 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.008170 0.001350 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.569663e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 395.5640119448 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) -0.0187860234 0.000000 0.971541 0.000000 0.970906 1.541231 0.000000 1.847390 2.278661 2.259973 0.000000 2.913382 3.223927 1.992497 3.443509 0.000000 3.077469 3.099791 2.302315 3.510802 0.993552 0.000000 3.736029 3.327355 3.306044 3.970874 2.676104 1.692014 0.000000 3.784396 3.391698 3.520203 3.582354 3.111739 2.215833 0.974531 0.000000 3.652902 3.939286 2.689562 4.375316 0.961844 1.568561 3.163342 3.775012 0.000000 3.460884 2.843053 3.191046 3.985287 3.080896 2.193367 0.969733 1.512751 3.562501 0.000000 2.791148 3.111714 3.073566 0.981004 3.838753 3.812627 4.113011 3.531844 4.792797 4.282468 0.000000 3.110919 3.580589 3.111003 1.540370 3.429817 3.535652 4.112733 3.602369 4.342486 4.470275 0.977234 0.000000 2.895294 1.963269 3.238237 3.477705 4.236668 3.643072 2.865027 2.814079 4.900523 2.069378 3.938178 4.536122 0.000000 3.581174 2.624760 4.040277 4.203118 5.158994 4.575048 3.714726 3.658982 5.784768 2.855789 4.667117 5.355503 0.961376 0.000000 3.138541 2.358659 3.500076 3.157946 4.356502 3.714388 2.798862 2.415754 5.125430 2.247035 3.391972 4.039869 0.981382 1.566082 0.000000 3.791231 3.394943 3.982628 2.923431 4.337672 3.696058 2.836147 1.955226 5.201367 2.897284 2.607409 3.103157 2.726808 3.366293 1.813151 0.000000 3.296598 3.141482 3.531020 2.060826 4.033235 3.600242 3.211836 2.410321 4.965262 3.346309 1.609716 2.164271 3.083828 3.791354 2.280242 1.007713 0.000000 4.683719 4.299445 4.913850 3.621121 5.207593 4.555919 3.600779 2.661763 6.065098 3.710921 3.118081 3.612956 3.492930 3.981433 2.525043 0.961311 1.586353 0.000000 3.917620 4.505436 3.448550 3.028679 2.789223 3.176305 4.256200 4.016916 3.456467 4.867799 2.791811 1.846735 5.582330 6.505014 5.238704 4.327642 3.605468 4.881836 0.000000 4.394127 5.108591 3.915901 3.594983 3.304599 3.883490 5.125990 4.951422 3.823845 5.713782 3.430079 2.489161 6.377067 7.287642 6.086417 5.240606 4.462554 5.784408 0.961182 0.000000 3.460934 4.012497 2.806300 3.037598 1.833522 2.330782 3.641358 3.607480 2.480933 4.233363 3.059864 2.271916 5.123555 6.068164 4.924079 4.283003 3.682979 4.974663 0.977892 1.553525 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:.0374,.2167,2.0366;.9534,.3615,1.747;-.483,.8921,1.5721;-.4545,-1.3281,1.1509;-1.3703,1.7983,.0354;-.5858,1.729,-.5703;.8501,1.4138,-1.4079;.8879,.4686,-1.6424;-1.6758,2.7091,-.012;1.5852,1.4984,-.7811;-.6487,-1.9524,.4195;-1.4968,-1.6291,.0574;2.5587,.3242,.6174;3.4515,.2116,.9557;2.3651,-.4435,.0375;1.3502,-1.3659,-1.1486;.5626,-1.683,-.6059;1.6134,-2.0912,-1.7221;-2.8437,-.5044,-.5183;-3.7188,-.5213,-.121;-2.4745,.3831,-.3384; 1.4256619 0.9914545 0.8871302 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= 3.99D-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 -535.324792429410 -535.324792429 1 5.336077851557e+02 -2.057486166692e+03 5.930083631858e+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. 6371 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068028. 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= 3.15D+01 1.09D+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= 1.66D+00 2.05D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.62D-02 1.47D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 4.60D-05 8.73D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 6.39D-08 2.00D-05. 37 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 5.16D-11 6.00D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 3.10D-14 2.49D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 355 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. 66.987 -0.586 60.387 -0.125 1.115 57.155 76.329 -0.741 71.596 -0.167 2.176 67.983 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1724.900S Mon Apr 24 06:01:49 2023 -19.14671 -19.14220 -19.13594 -19.13099 -19.12660 -19.10997 -19.10625 -1.04132 -1.03368 -1.02228 -1.01895 -1.01223 -1.00219 -0.98829 -0.56796 -0.55803 -0.54784 -0.54117 -0.53320 -0.52230 -0.51508 -0.44196 -0.43584 -0.42192 -0.39920 -0.39484 -0.38868 -0.36511 -0.34179 -0.33880 -0.33662 -0.32799 -0.31952 -0.31423 -0.29978 -0.00561 0.01933 0.03685 0.04669 0.07468 0.07849 0.10013 0.10770 0.11628 0.12155 0.13866 0.14136 0.14860 0.15241 0.16738 0.17210 0.18324 0.18631 0.19839 0.20304 0.20872 0.21645 0.22299 0.23277 0.23440 0.24887 0.25003 0.25507 0.25751 0.27051 0.27770 0.27963 0.28759 0.29590 0.29986 0.32607 0.33826 0.39547 0.41519 0.43471 0.44199 0.46775 0.49912 0.50980 0.51426 0.52580 0.54034 0.54620 0.56179 0.56543 0.58873 0.60336 0.62427 0.62842 0.63851 0.64936 0.88745 0.91016 0.93551 0.95351 0.96527 0.97471 0.98410 0.99437 1.01114 1.01396 1.02358 1.04022 1.04102 1.05444 1.06286 1.06821 1.07239 1.07841 1.09077 1.09703 1.14020 1.20110 1.23139 1.23880 1.26806 1.28711 1.29528 1.31338 1.32348 1.32886 1.34645 1.37101 1.37779 1.39615 1.41013 1.42511 1.45623 1.46670 1.48041 1.51409 1.53523 1.55214 1.57360 1.58796 1.60874 1.61577 1.65437 1.68518 1.69541 1.71586 1.74638 1.75777 1.77982 1.80905 1.82696 1.85624 2.01250 2.01345 2.02680 2.03885 2.09293 2.16880 2.18791 2.22976 2.27114 2.28165 2.30495 2.32804 2.36408 2.41507 2.45744 2.47736 2.49254 2.50110 2.61004 2.61911 2.64350 2.65974 2.69052 2.74774 2.76071 2.78108 2.79078 2.85239 3.05199 3.07124 3.07315 3.09685 3.11351 3.11806 3.12676 3.13256 3.14226 3.15718 3.16526 3.18386 3.19031 3.21283 3.29319 3.30215 3.30699 3.32511 3.34919 3.35938 3.38639 3.65004 3.66773 3.68355 3.70882 3.72412 3.74269 3.77921 3.88800 3.89347 3.89989 3.91582 3.91823 3.93352 3.95345 4.97332 4.98298 4.98922 4.99604 5.00612 5.03174 5.06619 5.35635 5.36748 5.39983 5.41620 5.42345 5.46794 5.48455 5.61995 5.63304 5.64468 5.65833 5.66941 5.69243 5.71739 49.86804 49.88259 49.89470 49.90365 49.92454 49.93085 49.96135 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 -0.640772 0.346369 0.327501 0.338843 -0.741435 0.414086 -0.589523 0.326324 0.303023 0.295619 -0.670245 0.372016 -0.692706 0.310244 0.356783 -0.778981 0.424882 0.309808 -0.649230 0.268631 0.368762 -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 0.033098 -0.024326 0.032420 0.040614 -0.025679 -0.044290 -0.011837 0.00000 4.93111333e-01 5.34100957e-01 -3.17154796e-01 6.69867332e+01 -5.86403660e-01 6.03872663e+01 -1.25062313e-01 1.11462792e+00 5.71547890e+01 -1.4097 -0.0008 -0.0006 0.0007 5.0713 6.2588 50.1643 65.7212 76.4255 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 50.1641 65.7196 76.4253 87.2611 93.1930 130.9430 161.3322 167.6657 193.6369 206.5678 219.8282 224.2161 228.5658 257.9670 260.0636 300.2104 314.3431 329.3195 336.3103 408.3159 413.5053 480.7034 482.1313 527.9416 551.2624 569.4296 604.5575 652.4651 703.1523 721.5379 762.9180 774.1678 805.9840 926.8597 992.4702 1112.0720 1630.5284 1648.8947 1662.1783 1672.0319 1688.0374 1721.8085 1739.7574 2992.4075 3259.8032 3491.4350 3514.0105 3549.4735 3604.4382 3654.9196 3672.5874 3731.4875 3753.0170 3878.6607 3884.4202 3888.2241 3889.5654 4.5502 5.3570 6.5999 6.8191 7.1690 4.4846 5.4226 4.1822 5.5755 3.1404 3.4192 1.9447 3.9127 2.8274 1.5799 4.6537 1.1078 3.2281 1.3169 1.0593 1.0942 1.0525 1.0431 1.0609 1.0553 1.0707 1.0627 1.0639 1.0698 1.0493 1.0634 1.0368 1.0634 1.0800 1.0454 1.0423 1.0749 1.0746 1.0712 1.0712 1.0721 1.0710 1.0651 1.0710 1.0663 1.0623 1.0639 1.0583 1.0674 1.0561 1.0473 1.0812 1.0717 1.0663 1.0658 1.0684 1.0691 0.0067 0.0136 0.0227 0.0306 0.0367 0.0453 0.0832 0.0693 0.1232 0.0790 0.0974 0.0576 0.1204 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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:.1173,1.1765,-1.676;-.0277,.2738,-2.0045;-.6472,1.3632,-1.1074;1.4769,.9719,-.442;-1.827,1.2323,.4929;-1.8173,.2394,.5262;-1.5708,-1.4299,.4012;-.6741,-1.6495,.7133;-2.7474,1.5018,.5671;-1.5198,-1.6536,-.541;1.9672,.667,.351;1.5505,1.1594,1.0851;-.0935,-1.688,-2.04;.1138,-2.2189,-2.8142;.5623,-1.9126,-1.3453;1.2354,-1.8356,.3365;1.5967,-.8982,.4155;1.8723,-2.4238,.752;.2857,1.9745,2.1558;.3237,2.9141,2.3547;-.5434,1.8296,1.6579; 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:.1173,1.1765,-1.676;-.0277,.2738,-2.0045;-.6472,1.3632,-1.1074;1.4769,.9719,-.442;-1.827,1.2323,.4929;-1.8173,.2394,.5262;-1.5708,-1.4299,.4012;-.6741,-1.6495,.7133;-2.7474,1.5018,.5671;-1.5198,-1.6536,-.541;1.9672,.667,.351;1.5505,1.1594,1.0851;-.0935,-1.688,-2.04;.1138,-2.2189,-2.8142;.5623,-1.9126,-1.3453;1.2354,-1.8356,.3365;1.5967,-.8982,.4155;1.8723,-2.4238,.752;.2857,1.9745,2.1558;.3237,2.9141,2.3547;-.5434,1.8296,1.6579; 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/ CONF5 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 35 395.5640119448 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) -0.0187860234 0.000000 0.971541 0.000000 0.970906 1.541231 0.000000 1.847390 2.278661 2.259973 0.000000 2.913382 3.223927 1.992497 3.443509 0.000000 3.077469 3.099791 2.302315 3.510802 0.993552 0.000000 3.736029 3.327355 3.306044 3.970874 2.676104 1.692014 0.000000 3.784396 3.391698 3.520203 3.582354 3.111739 2.215833 0.974531 0.000000 3.652902 3.939286 2.689562 4.375316 0.961844 1.568561 3.163342 3.775012 0.000000 3.460884 2.843053 3.191046 3.985287 3.080896 2.193367 0.969733 1.512751 3.562501 0.000000 2.791148 3.111714 3.073566 0.981004 3.838753 3.812627 4.113011 3.531844 4.792797 4.282468 0.000000 3.110919 3.580589 3.111003 1.540370 3.429817 3.535652 4.112733 3.602369 4.342486 4.470275 0.977234 0.000000 2.895294 1.963269 3.238237 3.477705 4.236668 3.643072 2.865027 2.814079 4.900523 2.069378 3.938178 4.536122 0.000000 3.581174 2.624760 4.040277 4.203118 5.158994 4.575048 3.714726 3.658982 5.784768 2.855789 4.667117 5.355503 0.961376 0.000000 3.138541 2.358659 3.500076 3.157946 4.356502 3.714388 2.798862 2.415754 5.125430 2.247035 3.391972 4.039869 0.981382 1.566082 0.000000 3.791231 3.394943 3.982628 2.923431 4.337672 3.696058 2.836147 1.955226 5.201367 2.897284 2.607409 3.103157 2.726808 3.366293 1.813151 0.000000 3.296598 3.141482 3.531020 2.060826 4.033235 3.600242 3.211836 2.410321 4.965262 3.346309 1.609716 2.164271 3.083828 3.791354 2.280242 1.007713 0.000000 4.683719 4.299445 4.913850 3.621121 5.207593 4.555919 3.600779 2.661763 6.065098 3.710921 3.118081 3.612956 3.492930 3.981433 2.525043 0.961311 1.586353 0.000000 3.917620 4.505436 3.448550 3.028679 2.789223 3.176305 4.256200 4.016916 3.456467 4.867799 2.791811 1.846735 5.582330 6.505014 5.238704 4.327642 3.605468 4.881836 0.000000 4.394127 5.108591 3.915901 3.594983 3.304599 3.883490 5.125990 4.951422 3.823845 5.713782 3.430079 2.489161 6.377067 7.287642 6.086417 5.240606 4.462554 5.784408 0.961182 0.000000 3.460934 4.012497 2.806300 3.037598 1.833522 2.330782 3.641358 3.607480 2.480933 4.233363 3.059864 2.271916 5.123555 6.068164 4.924079 4.283003 3.682979 4.974663 0.977892 1.553525 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:.0374,.2167,2.0366;.9534,.3615,1.747;-.483,.8921,1.5721;-.4545,-1.3281,1.1509;-1.3703,1.7983,.0354;-.5858,1.729,-.5703;.8501,1.4138,-1.4079;.8879,.4686,-1.6424;-1.6758,2.7091,-.012;1.5852,1.4984,-.7811;-.6487,-1.9524,.4195;-1.4968,-1.6291,.0574;2.5587,.3242,.6174;3.4515,.2116,.9557;2.3651,-.4435,.0375;1.3502,-1.3659,-1.1486;.5626,-1.683,-.6059;1.6134,-2.0912,-1.7221;-2.8437,-.5044,-.5183;-3.7188,-.5213,-.121;-2.4745,.3831,-.3384; 1.4256619 0.9914545 0.8871302 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= 3.99D-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 -535.324792429410 -535.324792429 1 5.336077817815e+02 -2.057486165304e+03 5.930083651717e+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. PT24.800S Mon Apr 24 06:01:53 2023 -19.14671 -19.14220 -19.13594 -19.13099 -19.12660 -19.10996 -19.10625 -1.04132 -1.03368 -1.02228 -1.01895 -1.01223 -1.00219 -0.98829 -0.56796 -0.55803 -0.54784 -0.54116 -0.53320 -0.52230 -0.51508 -0.44196 -0.43584 -0.42192 -0.39920 -0.39484 -0.38868 -0.36511 -0.34179 -0.33880 -0.33662 -0.32799 -0.31952 -0.31423 -0.29978 -0.00561 0.01933 0.03685 0.04669 0.07468 0.07849 0.10013 0.10770 0.11628 0.12155 0.13866 0.14136 0.14860 0.15241 0.16738 0.17210 0.18324 0.18631 0.19839 0.20304 0.20872 0.21645 0.22299 0.23277 0.23440 0.24887 0.25003 0.25507 0.25751 0.27051 0.27770 0.27963 0.28759 0.29590 0.29986 0.32607 0.33826 0.39547 0.41519 0.43471 0.44199 0.46775 0.49912 0.50980 0.51426 0.52580 0.54034 0.54620 0.56179 0.56543 0.58873 0.60336 0.62427 0.62842 0.63851 0.64936 0.88745 0.91016 0.93551 0.95351 0.96527 0.97471 0.98410 0.99437 1.01114 1.01396 1.02358 1.04022 1.04102 1.05444 1.06286 1.06821 1.07239 1.07841 1.09077 1.09703 1.14020 1.20110 1.23139 1.23880 1.26806 1.28711 1.29528 1.31338 1.32348 1.32886 1.34645 1.37101 1.37779 1.39615 1.41013 1.42511 1.45623 1.46670 1.48041 1.51409 1.53523 1.55214 1.57360 1.58796 1.60874 1.61577 1.65437 1.68518 1.69541 1.71586 1.74638 1.75777 1.77982 1.80905 1.82696 1.85624 2.01250 2.01345 2.02680 2.03885 2.09293 2.16880 2.18791 2.22976 2.27114 2.28165 2.30495 2.32804 2.36408 2.41507 2.45744 2.47736 2.49254 2.50110 2.61004 2.61911 2.64350 2.65974 2.69052 2.74774 2.76071 2.78108 2.79078 2.85239 3.05199 3.07124 3.07315 3.09685 3.11351 3.11806 3.12676 3.13256 3.14226 3.15718 3.16526 3.18386 3.19031 3.21283 3.29319 3.30215 3.30699 3.32511 3.34919 3.35938 3.38639 3.65004 3.66773 3.68355 3.70882 3.72412 3.74269 3.77921 3.88800 3.89347 3.89989 3.91582 3.91823 3.93352 3.95345 4.97332 4.98298 4.98922 4.99604 5.00612 5.03174 5.06619 5.35635 5.36748 5.39983 5.41620 5.42345 5.46794 5.48455 5.61995 5.63304 5.64468 5.65833 5.66941 5.69243 5.71739 49.86804 49.88259 49.89470 49.90365 49.92454 49.93085 49.96135 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 -0.640771 0.346369 0.327501 0.338843 -0.741435 0.414086 -0.589523 0.326324 0.303023 0.295619 -0.670245 0.372016 -0.692706 0.310244 0.356783 -0.778980 0.424882 0.309808 -0.649230 0.268631 0.368762 -0.00000 1.2534 1.3576 -0.8061 2.0159 -29.0600 -44.4404 -55.2575 -7.9583 -0.8703 5.6613 13.8593 -1.5211 -12.3382 -7.9583 -0.8703 5.6613 3.1048 25.5160 -16.2836 -3.1719 -0.3916 19.4302 10.7157 -12.2897 -7.6595 8.9685 -529.7187 -466.0911 -437.0091 -8.9083 8.5443 -71.0372 44.0801 -3.0033 24.4939 -197.5596 -203.6718 -147.3165 6.7658 -7.5017 -21.1527 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3247924 RMSD=2.287e-09 Dipole=-0.5535063,-0.5552226,-0.1198704 Quadrupole=-2.0771976,5.0167893,-2.9395916,-8.2513101,0.6057474,7.8377072 PG=C01 [X(H14O7)] 0 0.1173022309 1.1765394441 -1.6759779369 0 -0.0276996697 0.273806904 -2.0045209116 0 -0.6472309218 1.3631574613 -1.1073639161 0 1.4768523182 0.9718745252 -0.4420475234 0 -1.8270423263 1.2323287126 0.4929397416 0 -1.8173241901 0.2393826641 0.5262418643 0 -1.5708126719 -1.4299003626 0.4011957822 0 -0.6741159193 -1.6495321366 0.7132965094 0 -2.7473813879 1.501803542 0.567118251 0 -1.5197653662 -1.6535783019 -0.5410062317 0 1.9671965848 0.6669625983 0.351021943 0 1.5504826444 1.1593801055 1.085093412 0 -0.0934859103 -1.688039874 -2.0399611777 0 0.1138108052 -2.218940875 -2.8141807164 0 0.5623409494 -1.9126406497 -1.3452988645 0 1.2354207763 -1.8356112503 0.3365299519 0 1.5966752349 -0.8982008575 0.4155441797 0 1.8722622651 -2.4237695497 0.7520081096 0 0.285731371 1.9744754588 2.1558200322 0 0.3237211203 2.9140813211 2.3547400981 0 -0.543371686 1.8296125334 1.6579488321 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:.1173,1.1765,-1.676;-.0277,.2738,-2.0045;-.6472,1.3632,-1.1074;1.4769,.9719,-.442;-1.827,1.2323,.4929;-1.8173,.2394,.5262;-1.5708,-1.4299,.4012;-.6741,-1.6495,.7133;-2.7474,1.5018,.5671;-1.5198,-1.6536,-.541;1.9672,.667,.351;1.5505,1.1594,1.0851;-.0935,-1.688,-2.04;.1138,-2.2189,-2.8142;.5623,-1.9126,-1.3453;1.2354,-1.8356,.3365;1.5967,-.8982,.4155;1.8723,-2.4238,.752;.2857,1.9745,2.1558;.3237,2.9141,2.3547;-.5434,1.8296,1.6579; 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/ CONF5 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 35 395.5640119448 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) -0.0187860234 0.000000 0.971541 0.000000 0.970906 1.541231 0.000000 1.847390 2.278661 2.259973 0.000000 2.913382 3.223927 1.992497 3.443509 0.000000 3.077469 3.099791 2.302315 3.510802 0.993552 0.000000 3.736029 3.327355 3.306044 3.970874 2.676104 1.692014 0.000000 3.784396 3.391698 3.520203 3.582354 3.111739 2.215833 0.974531 0.000000 3.652902 3.939286 2.689562 4.375316 0.961844 1.568561 3.163342 3.775012 0.000000 3.460884 2.843053 3.191046 3.985287 3.080896 2.193367 0.969733 1.512751 3.562501 0.000000 2.791148 3.111714 3.073566 0.981004 3.838753 3.812627 4.113011 3.531844 4.792797 4.282468 0.000000 3.110919 3.580589 3.111003 1.540370 3.429817 3.535652 4.112733 3.602369 4.342486 4.470275 0.977234 0.000000 2.895294 1.963269 3.238237 3.477705 4.236668 3.643072 2.865027 2.814079 4.900523 2.069378 3.938178 4.536122 0.000000 3.581174 2.624760 4.040277 4.203118 5.158994 4.575048 3.714726 3.658982 5.784768 2.855789 4.667117 5.355503 0.961376 0.000000 3.138541 2.358659 3.500076 3.157946 4.356502 3.714388 2.798862 2.415754 5.125430 2.247035 3.391972 4.039869 0.981382 1.566082 0.000000 3.791231 3.394943 3.982628 2.923431 4.337672 3.696058 2.836147 1.955226 5.201367 2.897284 2.607409 3.103157 2.726808 3.366293 1.813151 0.000000 3.296598 3.141482 3.531020 2.060826 4.033235 3.600242 3.211836 2.410321 4.965262 3.346309 1.609716 2.164271 3.083828 3.791354 2.280242 1.007713 0.000000 4.683719 4.299445 4.913850 3.621121 5.207593 4.555919 3.600779 2.661763 6.065098 3.710921 3.118081 3.612956 3.492930 3.981433 2.525043 0.961311 1.586353 0.000000 3.917620 4.505436 3.448550 3.028679 2.789223 3.176305 4.256200 4.016916 3.456467 4.867799 2.791811 1.846735 5.582330 6.505014 5.238704 4.327642 3.605468 4.881836 0.000000 4.394127 5.108591 3.915901 3.594983 3.304599 3.883490 5.125990 4.951422 3.823845 5.713782 3.430079 2.489161 6.377067 7.287642 6.086417 5.240606 4.462554 5.784408 0.961182 0.000000 3.460934 4.012497 2.806300 3.037598 1.833522 2.330782 3.641358 3.607480 2.480933 4.233363 3.059864 2.271916 5.123555 6.068164 4.924079 4.283003 3.682979 4.974663 0.977892 1.553525 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:.0374,.2167,2.0366;.9534,.3615,1.747;-.483,.8921,1.5721;-.4545,-1.3281,1.1509;-1.3703,1.7983,.0354;-.5858,1.729,-.5703;.8501,1.4138,-1.4079;.8879,.4686,-1.6424;-1.6758,2.7091,-.012;1.5852,1.4984,-.7811;-.6487,-1.9524,.4195;-1.4968,-1.6291,.0574;2.5587,.3242,.6174;3.4515,.2116,.9557;2.3651,-.4435,.0375;1.3502,-1.3659,-1.1486;.5626,-1.683,-.6059;1.6134,-2.0912,-1.7221;-2.8437,-.5044,-.5183;-3.7188,-.5213,-.121;-2.4745,.3831,-.3384; 1.4256619 0.9914545 0.8871302 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= 3.99D-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 -535.324792429410 -535.324792429 1 5.336077817815e+02 -2.057486165304e+03 5.930083651717e+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 7.2027 172.14 0.0286 0.000 35 36 0.69856 -535.060099727 2 Singlet-A 7.5754 163.67 0.0483 0.000 34 36 0.69071 3 Singlet-A 7.6819 161.40 0.0197 0.000 33 36 0.63193 33 37 0.25448 33 39 0.12314 4 Singlet-A 7.8544 157.85 0.0217 0.000 32 36 0.68330 5 Singlet-A 7.9363 156.22 0.0023 0.000 29 36 -0.13909 35 37 0.68235 6 Singlet-A 7.9851 155.27 0.0419 0.000 29 36 -0.16247 30 36 -0.13042 31 36 0.60873 31 37 -0.14568 31 38 0.11503 32 36 -0.10028 33 37 0.10067 7 Singlet-A 8.0808 153.43 0.0204 0.000 29 36 0.45373 30 36 -0.44095 30 37 -0.22299 35 37 0.10597 8 Singlet-A 8.1058 152.96 0.1333 0.000 29 36 0.40537 29 37 -0.18560 30 36 0.43825 31 36 0.23003 9 Singlet-A 8.3270 148.89 0.0040 0.000 34 37 0.67293 35 38 -0.13173 35 39 0.12736 10 Singlet-A 8.3545 148.40 0.0100 0.000 33 36 -0.29196 33 37 0.55498 33 39 0.25780 11 Singlet-A 8.4177 147.29 0.0091 0.000 34 37 0.12175 35 38 0.67096 12 Singlet-A 8.6485 143.36 0.0184 0.000 28 36 -0.12187 30 36 0.11407 32 37 0.65971 13 Singlet-A 8.7167 142.24 0.0052 0.000 34 37 -0.14000 34 38 -0.11108 35 39 0.66749 14 Singlet-A 8.7729 141.33 0.0147 0.000 28 36 -0.19939 32 37 -0.14424 34 38 0.61896 35 39 0.11551 15 Singlet-A 8.8090 140.75 0.0145 0.000 28 36 0.12643 29 37 -0.13072 30 36 -0.19922 30 37 0.31246 31 37 0.18775 33 37 -0.21607 33 38 0.30342 33 39 0.32535 16 Singlet-A 8.8556 140.01 0.0016 0.000 28 36 0.25638 29 37 -0.14428 30 36 -0.13837 30 37 0.33724 32 37 0.10898 33 37 0.15600 33 38 -0.31587 33 39 -0.26805 34 38 0.17587 17 Singlet-A 8.8942 139.40 0.0170 0.000 28 36 0.21279 30 37 -0.26052 31 36 0.20720 31 37 0.36996 31 38 -0.31763 32 38 -0.13264 33 39 -0.12350 34 38 0.16227 18 Singlet-A 8.9346 138.77 0.0051 0.000 28 36 -0.21876 29 36 0.23958 29 37 0.37683 30 37 0.30524 31 38 -0.28663 33 39 -0.11593 19 Singlet-A 8.9702 138.22 0.0053 0.000 28 36 0.47359 29 37 0.32300 31 37 -0.23806 34 38 0.10287 20 Singlet-A 9.0811 136.53 0.0027 0.000 29 37 0.26288 31 37 0.40449 31 38 0.29742 32 38 0.21889 33 38 -0.15924 33 39 0.12032 34 39 -0.23027 PT1596.700S Mon Apr 24 06:05:13 2023 -19.14671 -19.14220 -19.13594 -19.13099 -19.12660 -19.10996 -19.10625 -1.04132 -1.03368 -1.02228 -1.01895 -1.01223 -1.00219 -0.98829 -0.56796 -0.55803 -0.54784 -0.54116 -0.53320 -0.52230 -0.51508 -0.44196 -0.43584 -0.42192 -0.39920 -0.39484 -0.38868 -0.36511 -0.34179 -0.33880 -0.33662 -0.32799 -0.31952 -0.31423 -0.29978 -0.00561 0.01933 0.03685 0.04669 0.07468 0.07849 0.10013 0.10770 0.11628 0.12155 0.13866 0.14136 0.14860 0.15241 0.16738 0.17210 0.18324 0.18631 0.19839 0.20304 0.20872 0.21645 0.22299 0.23277 0.23440 0.24887 0.25003 0.25507 0.25751 0.27051 0.27770 0.27963 0.28759 0.29590 0.29986 0.32607 0.33826 0.39547 0.41519 0.43471 0.44199 0.46775 0.49912 0.50980 0.51426 0.52580 0.54034 0.54620 0.56179 0.56543 0.58873 0.60336 0.62427 0.62842 0.63851 0.64936 0.88745 0.91016 0.93551 0.95351 0.96527 0.97471 0.98410 0.99437 1.01114 1.01396 1.02358 1.04022 1.04102 1.05444 1.06286 1.06821 1.07239 1.07841 1.09077 1.09703 1.14020 1.20110 1.23139 1.23880 1.26806 1.28711 1.29528 1.31338 1.32348 1.32886 1.34645 1.37101 1.37779 1.39615 1.41013 1.42511 1.45623 1.46670 1.48041 1.51409 1.53523 1.55214 1.57360 1.58796 1.60874 1.61577 1.65437 1.68518 1.69541 1.71586 1.74638 1.75777 1.77982 1.80905 1.82696 1.85624 2.01250 2.01345 2.02680 2.03885 2.09293 2.16880 2.18791 2.22976 2.27114 2.28165 2.30495 2.32804 2.36408 2.41507 2.45744 2.47736 2.49254 2.50110 2.61004 2.61911 2.64350 2.65974 2.69052 2.74774 2.76071 2.78108 2.79078 2.85239 3.05199 3.07124 3.07315 3.09685 3.11351 3.11806 3.12676 3.13256 3.14226 3.15718 3.16526 3.18386 3.19031 3.21283 3.29319 3.30215 3.30699 3.32511 3.34919 3.35938 3.38639 3.65004 3.66773 3.68355 3.70882 3.72412 3.74269 3.77921 3.88800 3.89347 3.89989 3.91582 3.91823 3.93352 3.95345 4.97332 4.98298 4.98922 4.99604 5.00612 5.03174 5.06619 5.35635 5.36748 5.39983 5.41620 5.42345 5.46794 5.48455 5.61995 5.63304 5.64468 5.65833 5.66941 5.69243 5.71739 49.86804 49.88259 49.89470 49.90365 49.92454 49.93085 49.96135 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 -0.640771 0.346369 0.327501 0.338843 -0.741435 0.414086 -0.589523 0.326324 0.303023 0.295619 -0.670245 0.372016 -0.692706 0.310244 0.356783 -0.778980 0.424882 0.309808 -0.649230 0.268631 0.368762 -0.00000 1.2534 1.3576 -0.8061 2.0159 -29.0600 -44.4404 -55.2575 -7.9583 -0.8703 5.6613 13.8593 -1.5211 -12.3382 -7.9583 -0.8703 5.6613 3.1048 25.5160 -16.2836 -3.1719 -0.3916 19.4302 10.7157 -12.2897 -7.6595 8.9685 -529.7187 -466.0911 -437.0091 -8.9083 8.5443 -71.0372 44.0801 -3.0033 24.4939 -197.5596 -203.6718 -147.3165 6.7658 -7.5017 -21.1527 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF5gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3247924 RMSD=2.287e-09 PG=C01 [X(H14O7)] 0 0.1173022309 1.1765394441 -1.6759779369 0 -0.0276996697 0.273806904 -2.0045209116 0 -0.6472309218 1.3631574613 -1.1073639161 0 1.4768523182 0.9718745252 -0.4420475234 0 -1.8270423263 1.2323287126 0.4929397416 0 -1.8173241901 0.2393826641 0.5262418643 0 -1.5708126719 -1.4299003626 0.4011957822 0 -0.6741159193 -1.6495321366 0.7132965094 0 -2.7473813879 1.501803542 0.567118251 0 -1.5197653662 -1.6535783019 -0.5410062317 0 1.9671965848 0.6669625983 0.351021943 0 1.5504826444 1.1593801055 1.085093412 0 -0.0934859103 -1.688039874 -2.0399611777 0 0.1138108052 -2.218940875 -2.8141807164 0 0.5623409494 -1.9126406497 -1.3452988645 0 1.2354207763 -1.8356112503 0.3365299519 0 1.5966752349 -0.8982008575 0.4155441797 0 1.8722622651 -2.4237695497 0.7520081096 0 0.285731371 1.9744754588 2.1558200322 0 0.3237211203 2.9140813211 2.3547400981 0 -0.543371686 1.8296125334 1.6579488321 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:.1173,1.1765,-1.676;-.0277,.2738,-2.0045;-.6472,1.3632,-1.1074;1.4769,.9719,-.442;-1.827,1.2323,.4929;-1.8173,.2394,.5262;-1.5708,-1.4299,.4012;-.6741,-1.6495,.7133;-2.7474,1.5018,.5671;-1.5198,-1.6536,-.541;1.9672,.667,.351;1.5505,1.1594,1.0851;-.0935,-1.688,-2.04;.1138,-2.2189,-2.8142;.5623,-1.9126,-1.3453;1.2354,-1.8356,.3365;1.5967,-.8982,.4155;1.8723,-2.4238,.752;.2857,1.9745,2.1558;.3237,2.9141,2.3547;-.5434,1.8296,1.6579; 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/ CONF5 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 35 395.5640119448 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) -0.0187860234 0.000000 0.971541 0.000000 0.970906 1.541231 0.000000 1.847390 2.278661 2.259973 0.000000 2.913382 3.223927 1.992497 3.443509 0.000000 3.077469 3.099791 2.302315 3.510802 0.993552 0.000000 3.736029 3.327355 3.306044 3.970874 2.676104 1.692014 0.000000 3.784396 3.391698 3.520203 3.582354 3.111739 2.215833 0.974531 0.000000 3.652902 3.939286 2.689562 4.375316 0.961844 1.568561 3.163342 3.775012 0.000000 3.460884 2.843053 3.191046 3.985287 3.080896 2.193367 0.969733 1.512751 3.562501 0.000000 2.791148 3.111714 3.073566 0.981004 3.838753 3.812627 4.113011 3.531844 4.792797 4.282468 0.000000 3.110919 3.580589 3.111003 1.540370 3.429817 3.535652 4.112733 3.602369 4.342486 4.470275 0.977234 0.000000 2.895294 1.963269 3.238237 3.477705 4.236668 3.643072 2.865027 2.814079 4.900523 2.069378 3.938178 4.536122 0.000000 3.581174 2.624760 4.040277 4.203118 5.158994 4.575048 3.714726 3.658982 5.784768 2.855789 4.667117 5.355503 0.961376 0.000000 3.138541 2.358659 3.500076 3.157946 4.356502 3.714388 2.798862 2.415754 5.125430 2.247035 3.391972 4.039869 0.981382 1.566082 0.000000 3.791231 3.394943 3.982628 2.923431 4.337672 3.696058 2.836147 1.955226 5.201367 2.897284 2.607409 3.103157 2.726808 3.366293 1.813151 0.000000 3.296598 3.141482 3.531020 2.060826 4.033235 3.600242 3.211836 2.410321 4.965262 3.346309 1.609716 2.164271 3.083828 3.791354 2.280242 1.007713 0.000000 4.683719 4.299445 4.913850 3.621121 5.207593 4.555919 3.600779 2.661763 6.065098 3.710921 3.118081 3.612956 3.492930 3.981433 2.525043 0.961311 1.586353 0.000000 3.917620 4.505436 3.448550 3.028679 2.789223 3.176305 4.256200 4.016916 3.456467 4.867799 2.791811 1.846735 5.582330 6.505014 5.238704 4.327642 3.605468 4.881836 0.000000 4.394127 5.108591 3.915901 3.594983 3.304599 3.883490 5.125990 4.951422 3.823845 5.713782 3.430079 2.489161 6.377067 7.287642 6.086417 5.240606 4.462554 5.784408 0.961182 0.000000 3.460934 4.012497 2.806300 3.037598 1.833522 2.330782 3.641358 3.607480 2.480933 4.233363 3.059864 2.271916 5.123555 6.068164 4.924079 4.283003 3.682979 4.974663 0.977892 1.553525 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:.0374,.2167,2.0366;.9534,.3615,1.747;-.483,.8921,1.5721;-.4545,-1.3281,1.1509;-1.3703,1.7983,.0354;-.5858,1.729,-.5703;.8501,1.4138,-1.4079;.8879,.4686,-1.6424;-1.6758,2.7091,-.012;1.5852,1.4984,-.7811;-.6487,-1.9524,.4195;-1.4968,-1.6291,.0574;2.5587,.3242,.6174;3.4515,.2116,.9557;2.3651,-.4435,.0375;1.3502,-1.3659,-1.1486;.5626,-1.683,-.6059;1.6134,-2.0912,-1.7221;-2.8437,-.5044,-.5183;-3.7188,-.5213,-.121;-2.4745,.3831,-.3384; 1.4256619 0.9914545 0.8871302 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= 2.38D-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 -535.330418960095 -535.346317720668 -0.015898760573 -535.346424407148 -0.000106686480 -535.346488370919 -0.000063963771 -535.346501748184 -0.000013377265 -535.346502011108 -0.000000262925 -535.346502055607 -0.000000044498 -535.346502060773 -0.000000005167 -535.346502060817 -0.000000000044 -535.346502061 9 5.335475237620e+02 -2.057568250899e+03 5.931289991548e+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. PT527.700S Mon Apr 24 06:06:19 2023 -19.14470 -19.14023 -19.13403 -19.13035 -19.12588 -19.10959 -19.10575 -1.03855 -1.03084 -1.01965 -1.01683 -1.00990 -1.00009 -0.98632 -0.56484 -0.55510 -0.54507 -0.53890 -0.53119 -0.52039 -0.51341 -0.44107 -0.43451 -0.42105 -0.39865 -0.39445 -0.38884 -0.36523 -0.34052 -0.33772 -0.33528 -0.32763 -0.31932 -0.31395 -0.29998 -0.00568 0.01866 0.03586 0.04590 0.07391 0.07759 0.09960 0.10791 0.11547 0.12169 0.13815 0.14087 0.14772 0.15127 0.16564 0.17113 0.18126 0.18510 0.19625 0.19996 0.20574 0.21303 0.22002 0.22983 0.23046 0.24683 0.24815 0.25226 0.25571 0.26725 0.27289 0.27490 0.28345 0.29178 0.29533 0.32024 0.32660 0.37712 0.40219 0.41249 0.42191 0.43314 0.47043 0.47960 0.49012 0.49174 0.50829 0.51340 0.52663 0.52992 0.53566 0.54287 0.56248 0.57164 0.58871 0.59196 0.61586 0.62739 0.64793 0.66042 0.67345 0.67650 0.68482 0.70772 0.72289 0.73633 0.75148 0.76586 0.79255 0.79657 0.80944 0.82559 0.82773 0.83832 0.84951 0.85468 0.86228 0.87094 0.88819 0.89703 0.90313 0.91179 0.91740 0.93147 0.93889 0.95396 0.96394 0.97090 0.97916 1.00264 1.00841 1.01258 1.02673 1.03177 1.03965 1.04863 1.05655 1.06182 1.06945 1.08403 1.08820 1.10290 1.12566 1.13769 1.14257 1.14982 1.16502 1.16780 1.19633 1.20750 1.21514 1.22876 1.24149 1.25967 1.26607 1.27537 1.28900 1.29458 1.30151 1.31534 1.31732 1.36185 1.36908 1.37505 1.39810 1.40744 1.41975 1.43008 1.46967 1.48602 1.49813 1.51419 1.52228 1.53599 1.54032 1.55119 1.58671 1.60563 1.63091 1.66084 1.67648 1.70920 1.72688 1.75063 1.78080 1.82436 1.86896 1.87452 1.90338 1.95085 1.97711 1.99541 2.03246 2.03944 2.06855 2.11966 2.14610 2.21246 2.21866 2.24515 2.28941 2.65899 2.67706 2.69502 2.71644 2.73008 2.74305 2.76292 2.78327 2.84276 2.88152 2.90769 2.95267 2.97073 2.97988 3.06636 3.11581 3.12281 3.16539 3.17124 3.18823 3.21539 3.23471 3.24981 3.26822 3.28741 3.30970 3.33538 3.34398 3.35078 3.36842 3.38832 3.40082 3.40729 3.42418 3.43510 3.43896 3.45142 3.45384 3.46704 3.48190 3.48849 3.49611 3.51263 3.51722 3.52792 3.54513 3.56054 3.58942 3.62245 3.77210 3.80113 3.84007 3.85355 3.87567 3.91735 3.95583 4.00138 4.01690 4.03069 4.05396 4.06937 4.11235 4.12767 4.14695 4.17131 4.17727 4.20138 4.23515 4.26570 4.27305 4.32425 4.33317 4.33625 4.36900 4.37704 4.38755 4.42345 4.61056 4.62670 4.63723 4.64506 4.69947 4.71390 4.72978 4.80954 4.81983 4.84159 4.84171 4.85478 4.87575 4.90159 5.03685 5.05079 5.06261 5.07405 5.10008 5.10542 5.12480 5.14798 5.16468 5.18290 5.18909 5.19987 5.22760 5.24409 5.24517 5.26058 5.27219 5.29231 5.30146 5.30994 5.32241 5.33195 5.33324 5.34645 5.37703 5.38078 5.38695 5.41443 5.43452 5.44179 5.44950 5.47323 5.48728 5.49767 5.51567 5.52874 5.54943 5.56238 5.58277 5.58934 5.59901 5.60339 5.61873 5.62667 5.64259 5.67918 5.70959 5.72088 5.73905 5.76049 5.77387 5.78072 5.79341 5.82882 5.85932 5.89635 6.88638 6.93351 6.96509 6.97961 6.98275 7.00015 7.01463 7.01688 7.03603 7.05550 7.07514 7.08205 7.10148 7.15247 14.33596 14.34671 14.35268 14.36255 14.38011 14.38533 14.39357 14.40202 14.40889 14.41162 14.42036 14.42658 14.43543 14.45306 14.45714 14.46307 14.47343 14.47760 14.48926 14.49145 14.49507 14.65422 14.66351 14.66928 14.67146 14.67754 14.69663 14.70827 15.03349 15.04300 15.05594 15.07319 15.09014 15.09477 15.10223 49.98259 49.98761 50.01796 50.03954 50.04802 50.05905 50.07342 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 -0.611355 0.320108 0.303880 0.346107 -0.719246 0.465178 -0.590055 0.303767 0.258309 0.271089 -0.721414 0.376721 -0.625317 0.263737 0.359134 -0.752787 0.506518 0.262266 -0.649497 0.230667 0.402188 -0.00000 1.1800 1.2753 -0.7817 1.9052 -29.5416 -44.0001 -54.3179 -7.4361 -0.7764 5.4273 13.0783 -1.3802 -11.6980 -7.4361 -0.7764 5.4273 2.8661 24.2473 -15.2794 -3.2955 -0.4074 18.8590 10.3028 -12.0092 -7.7072 8.4887 -538.2867 -462.2126 -429.0122 -5.6878 9.9304 -68.5929 41.8126 -3.1944 22.7367 -196.8269 -202.4553 -146.0968 8.1862 -7.6651 -20.3377 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3465021 RMSD=7.237e-09 Dipole=-0.5214371,-0.5280413,-0.1055494 Quadrupole=-1.9457105,4.6877913,-2.7420808,-7.7876965,0.6580208,7.4214207 PG=C01 [X(H14O7)] 0 0.1173022309 1.1765394441 -1.6759779369 0 -0.0276996697 0.273806904 -2.0045209116 0 -0.6472309218 1.3631574613 -1.1073639161 0 1.4768523182 0.9718745252 -0.4420475234 0 -1.8270423263 1.2323287126 0.4929397416 0 -1.8173241901 0.2393826641 0.5262418643 0 -1.5708126719 -1.4299003626 0.4011957822 0 -0.6741159193 -1.6495321366 0.7132965094 0 -2.7473813879 1.501803542 0.567118251 0 -1.5197653662 -1.6535783019 -0.5410062317 0 1.9671965848 0.6669625983 0.351021943 0 1.5504826444 1.1593801055 1.085093412 0 -0.0934859103 -1.688039874 -2.0399611777 0 0.1138108052 -2.218940875 -2.8141807164 0 0.5623409494 -1.9126406497 -1.3452988645 0 1.2354207763 -1.8356112503 0.3365299519 0 1.5966752349 -0.8982008575 0.4155441797 0 1.8722622651 -2.4237695497 0.7520081096 0 0.285731371 1.9744754588 2.1558200322 0 0.3237211203 2.9140813211 2.3547400981 0 -0.543371686 1.8296125334 1.6579488321