Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF27 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:-.7428,.9447,-1.6918;-.3783,1.3879,-.8708;-1.2412,1.6078,-2.1722;3.0722,-.5741,.3259;.1741,-2.0609,1.2285;-.0302,-1.6128,2.0534;-2.1243,-.9397,.0942;-1.8019,-.4299,-.6627;.9074,-1.5478,.8491;-1.3933,-1.5463,.3179;2.1566,-.352,.15;2.0429,-.3637,-.8306;1.5784,-.2301,-2.4582;2.0735,.4266,-2.9507;.6798,.1474,-2.3477;-1.4459,.6009,2.1521;-2.1728,1.0126,2.6206;-1.8446,.0551,1.4282;.2916,1.8804,.5128;1.0784,1.3212,.5825;-.3155,1.5483,1.2097; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071375/Gau-10298.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071375/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF27/ #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/ CONF27 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 1 1 1 2 4 5 5 5 7 7 7 9 11 12 13 13 16 16 16 19 19 2 3 15 19 11 6 9 10 8 10 18 11 12 13 14 15 17 18 21 20 21 1.0016 0.9586 1.7577 1.6142 0.9584 0.9607 0.9721 1.8843 0.9678 0.976 1.6874 1.8653 0.9873 1.6978 0.9586 0.9809 0.9578 0.9904 1.7503 0.9678 0.9821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 8 8 10 5 4 4 9 12 12 14 1 17 17 18 2 2 20 16 1 1 1 5 5 5 7 7 7 10 11 11 11 13 13 13 15 16 16 16 19 19 19 21 3 15 15 9 10 10 10 18 18 7 9 12 12 14 15 15 13 18 21 21 20 21 21 19 107.0932 102.2466 123.1998 104.4334 96.3564 107.1365 104.894 104.6282 93.5034 154.6296 114.992 106.8346 106.7117 113.8985 99.9612 105.511 163.3356 106.7902 121.393 99.4838 102.8817 104.3904 104.8355 164.6528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 1 5 11 7 1 5 11 7 2 9 12 18 2 9 12 18 19 11 13 16 19 11 13 16 5 1 2 2 5 1 2 2 -1 -1 -1 -1 -2 -2 -2 -2 171.7068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.1037 169.4218 171.6643 177.3969 174.0554 181.3321 191.7169 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 3 3 15 15 2 3 6 6 10 10 6 9 8 18 8 8 10 10 4 4 9 9 12 14 17 18 2 20 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 13 13 16 16 19 19 19 19 19 19 15 15 11 11 11 11 10 10 10 10 16 16 16 16 13 13 13 13 15 15 21 21 21 21 20 21 20 21 13 13 4 12 4 12 7 7 5 5 17 21 17 21 14 15 14 15 1 1 19 19 16 16 -150.4232 101.4938 -18.6988 -126.7819 12.2092 132.3075 94.2323 -145.9171 -166.3472 -46.4966 34.1252 -73.14 91.7201 -14.4265 111.025 -16.4974 -143.8236 88.6541 -60.7477 -170.9759 173.3359 63.1077 19.4825 -98.9164 -138.2556 -21.8299 34.4812 -73.3407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 394.2317973927 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= 3.24D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 29 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00254 0.00320 0.00409 0.00644 0.00679 0.01096 0.01333 0.01380 0.01770 0.02074 0.02494 0.02621 0.02976 0.03371 0.03455 0.03862 0.04116 0.04815 0.05054 0.05615 0.06136 0.06526 0.06697 0.07328 0.07765 0.08047 0.08865 0.09109 0.09399 0.10278 0.10856 0.11230 0.12460 0.13137 0.14272 0.15451 0.15870 0.16609 0.20062 0.21013 0.42163 0.46480 0.48836 0.49794 0.51019 0.51393 0.52411 0.53558 0.54173 0.55162 0.55790 0.55811 0.55945 0.59492 0.63084 0.77093 -6.16606015e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 1.88906 1.81731 3.37909 3.13721 1.81700 1.82796 1.83740 3.65757 1.83581 1.84627 3.27077 3.62201 1.86318 3.28599 1.81548 1.85427 1.81607 1.87327 3.48346 1.83910 1.84687 1.87219 1.77685 2.17833 1.82592 1.62482 1.93877 1.83531 1.87816 1.61862 2.59005 2.11116 1.87226 1.83164 2.23260 1.85118 1.86804 2.82979 1.88059 2.25976 1.73622 1.83695 1.86989 1.84219 2.80664 2.94737 2.91085 2.88148 2.95924 3.07970 3.03098 3.25737 3.46791 -2.55229 1.80865 -0.22152 -2.14377 0.50461 2.61604 1.75451 -2.37270 -2.86030 -0.70432 0.29368 -1.57314 1.74279 -0.16089 2.11099 -0.32081 -2.34464 1.50674 -0.51613 -2.70320 -2.82096 1.27515 -0.16347 -2.59306 -2.54104 -0.40229 0.59845 -1.35296 0.00008 0.00005 -0.00001 0.00000 0.00004 0.00001 0.00003 0.00001 0.00002 -0.00004 -0.00002 0.00002 0.00004 0.00001 0.00004 0.00014 0.00006 0.00002 -0.00002 0.00002 0.00008 -0.00004 0.00008 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00006 0.00014 0.00002 -0.00001 -0.00000 0.00005 0.00004 -0.00005 -0.00001 -0.00003 0.00001 0.00002 0.00008 -0.00002 -0.00003 0.00002 0.00003 0.00001 0.00002 -0.00003 0.00004 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00000 0.00003 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 0.00004 -0.00002 0.00001 -0.00000 0.00004 -0.00003 -0.00002 -0.00005 0.00012 -0.00036 -0.00004 0.00002 -0.00007 0.00010 -0.00005 0.00005 -0.00142 0.00120 0.00002 -0.00100 -0.00005 -0.00007 -0.00005 0.00008 -0.00018 -0.00005 -0.00002 0.00011 -0.00002 0.00006 -0.00002 -0.00098 -0.00065 0.00022 0.00084 -0.00045 0.00065 0.00019 -0.00005 -0.00013 0.00067 0.00025 0.00020 -0.00021 0.00020 -0.00012 0.00010 0.00091 -0.00030 -0.00002 0.00030 -0.00026 0.00021 0.00038 -0.00038 -0.00029 -0.00062 -0.00005 -0.00002 0.00020 0.00001 0.00028 0.00010 -0.00084 -0.00068 0.00124 0.00133 -0.00002 0.00007 -0.00047 0.00008 0.00024 -0.00054 0.00006 0.00013 0.00017 0.00024 0.00126 -0.00013 0.00123 -0.00015 0.00097 -0.00028 0.00022 0.00056 -0.00028 -0.00117 0.00008 0.00006 -0.00037 -0.00004 0.00004 -0.00001 0.00003 -0.00003 0.00004 -0.00007 -0.00011 0.00002 0.00004 0.00037 0.00004 0.00016 0.00006 0.00002 -0.00040 0.00001 0.00009 -0.00011 0.00019 0.00006 0.00001 0.00009 -0.00006 -0.00016 0.00028 0.00019 0.00039 0.00002 -0.00013 -0.00015 0.00047 0.00011 -0.00013 -0.00031 -0.00018 -0.00006 0.00008 0.00045 0.00004 -0.00000 0.00011 0.00011 0.00032 0.00035 -0.00037 0.00007 0.00045 -0.00016 0.00012 -0.00028 -0.00048 -0.00012 -0.00032 -0.00013 -0.00006 0.00013 -0.00036 0.00034 -0.00015 0.00033 0.00029 0.00053 0.00020 -0.00032 -0.00012 -0.00045 -0.00025 -0.00014 -0.00056 0.00012 -0.00029 0.00019 -0.00041 -0.00012 -0.00035 0.00025 -0.00027 0.00006 0.00001 -0.00025 -0.00040 0.00001 0.00000 -0.00003 0.00007 -0.00001 -0.00003 -0.00153 0.00122 0.00006 -0.00063 -0.00001 0.00009 0.00001 0.00010 -0.00058 -0.00004 0.00007 -0.00001 0.00017 0.00012 -0.00001 -0.00089 -0.00071 0.00006 0.00112 -0.00026 0.00104 0.00021 -0.00018 -0.00028 0.00114 0.00037 0.00007 -0.00052 0.00002 -0.00017 0.00018 0.00135 -0.00026 -0.00002 0.00041 -0.00015 0.00053 0.00073 -0.00075 -0.00022 -0.00017 -0.00021 0.00009 -0.00008 -0.00047 0.00016 -0.00023 -0.00097 -0.00074 0.00137 0.00097 0.00032 -0.00009 -0.00014 0.00037 0.00077 -0.00033 -0.00026 0.00000 -0.00027 -0.00001 0.00112 -0.00069 0.00136 -0.00045 0.00115 -0.00070 0.00010 0.00021 -0.00003 -0.00144 1.88912 1.81732 3.37884 3.13682 1.81701 1.82797 1.83736 3.65764 1.83580 1.84624 3.26925 3.62324 1.86324 3.28536 1.81547 1.85435 1.81608 1.87337 3.48289 1.83907 1.84694 1.87219 1.77702 2.17845 1.82591 1.62393 1.93806 1.83538 1.87928 1.61836 2.59109 2.11138 1.87208 1.83136 2.23374 1.85154 1.86812 2.82927 1.88061 2.25958 1.73640 1.83830 1.86963 1.84217 2.80705 2.94722 2.91137 2.88221 2.95849 3.07948 3.03081 3.25717 3.46800 -2.55237 1.80818 -0.22136 -2.14400 0.50364 2.61530 1.75588 -2.37173 -2.85998 -0.70441 0.29354 -1.57277 1.74356 -0.16122 2.11073 -0.32081 -2.34491 1.50673 -0.51501 -2.70389 -2.81960 1.27470 -0.16232 -2.59376 -2.54094 -0.40208 0.59842 -1.35440 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000036 0.001504 0.000567 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.033784e-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 1 1 1 2 4 5 5 5 7 7 7 9 11 12 13 13 16 16 16 19 19 2 3 15 19 11 6 9 10 8 10 18 11 12 13 14 15 17 18 21 20 21 0.9996 0.9617 1.7881 1.6601 0.9615 0.9673 0.9723 1.9355 0.9715 0.977 1.7308 1.9167 0.986 1.7389 0.9607 0.9812 0.961 0.9913 1.8434 0.9732 0.9773 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 6 6 9 8 8 10 5 4 4 9 12 12 14 1 17 17 18 2 2 20 16 1 1 1 5 5 5 7 7 7 10 11 11 11 13 13 13 15 16 16 16 19 19 19 21 3 15 15 9 10 10 10 18 18 7 9 12 12 14 15 15 13 18 21 21 20 21 21 19 107.2686 101.8058 124.809 104.6178 93.0953 111.0832 105.1558 107.6105 92.74 148.399 120.9608 107.2727 104.9451 127.9184 106.0646 107.0311 162.135 107.7499 129.4745 99.478 105.2492 107.1366 105.55 160.8086 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 1 5 11 7 1 5 11 2 9 12 18 2 9 12 19 11 13 16 19 11 13 5 1 2 2 5 1 2 -1 -1 -1 -1 -2 -2 -2 168.8718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 166.7792 165.0967 169.5521 176.454 173.6622 186.6338 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 3 3 15 15 2 3 6 6 10 10 6 9 8 18 8 8 10 10 4 4 9 9 12 14 17 18 2 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 13 13 16 16 19 19 19 19 19 15 15 11 11 11 11 10 10 10 10 16 16 16 16 13 13 13 13 15 15 21 21 21 20 21 20 21 13 13 4 12 4 12 7 7 5 5 17 21 17 21 14 15 14 15 1 1 19 19 16 -146.2354 103.6278 -12.6924 -122.8291 28.9119 149.8879 100.5261 -135.9459 -163.8828 -40.3548 16.8264 -90.1344 99.8546 -9.2181 120.9507 -18.3812 -134.3381 86.3299 -29.572 -154.8821 -161.6291 73.0607 -9.3663 -148.5713 -145.591 -23.0496 34.2889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0186467753 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:-.7427,.9447,-1.6918;-.3783,1.3879,-.8708;-1.2412,1.6078,-2.1722;3.0722,-.5741,.3259;.1741,-2.0609,1.2285;-.0302,-1.6128,2.0534;-2.1243,-.9397,.0942;-1.8019,-.4299,-.6627;.9074,-1.5478,.8491;-1.3933,-1.5463,.3179;2.1567,-.352,.15;2.0429,-.3637,-.8306;1.5784,-.2301,-2.4582;2.0735,.4266,-2.9507;.6798,.1474,-2.3477;-1.4459,.6009,2.1521;-2.1728,1.0126,2.6206;-1.8446,.0551,1.4282;.2916,1.8804,.5128;1.0785,1.3212,.5825;-.3155,1.5483,1.2097; 0.000000 1.001592 0.000000 0.958559 1.576837 0.000000 4.575145 4.145849 5.441185 0.000000 4.289882 4.075206 5.198802 3.380054 0.000000 4.590795 4.204385 5.449270 3.699754 0.960731 0.000000 2.941034 3.065549 3.522244 5.214543 2.797599 2.945667 0.000000 2.017591 2.318299 2.597200 4.975435 3.184524 3.451830 0.967816 0.000000 3.923254 3.637283 4.868506 2.430736 0.972107 1.527603 3.182900 3.297745 0.000000 3.266106 3.324617 4.021454 4.570109 1.884323 2.207834 0.975972 1.541023 2.361170 0.000000 3.671554 3.239711 4.558364 0.958396 2.830952 3.161465 4.321485 4.041842 1.865309 3.749196 0.000000 3.195893 2.988725 4.058574 1.562448 3.257822 3.765074 4.307342 3.849061 2.348007 3.811184 0.987256 0.000000 2.712037 2.994381 3.377762 3.178216 4.349263 4.985377 4.552841 3.832758 3.622836 4.274306 2.674290 1.697826 0.000000 3.128045 3.355833 3.603941 3.568604 5.221280 5.798787 5.362850 4.581215 4.438108 5.156993 3.198039 2.262796 0.958610 0.000000 1.757733 2.199931 2.419425 3.659555 4.233452 4.792945 3.874015 3.054758 3.625633 3.777795 2.944307 2.102588 0.980874 1.544005 0.000000 3.922772 3.301087 4.444699 5.012883 3.250055 2.629548 2.658679 3.018656 3.442763 2.824528 4.230236 4.690323 5.575969 6.201226 4.997248 0.000000 4.543837 3.943495 4.918666 5.940849 4.110046 3.435880 3.193162 3.605315 4.379652 3.529657 5.168219 5.619417 6.435038 7.029523 5.793968 0.957807 0.000000 3.426378 3.035139 3.967132 5.077986 2.931278 2.542574 1.687395 2.146818 3.236941 2.000273 4.220133 4.515598 5.186723 5.887658 4.542983 0.990417 1.564090 0.000000 2.608724 1.614221 3.103696 3.713643 4.007525 3.831378 3.736936 3.331966 3.499251 3.823516 2.931496 3.147676 3.864754 4.157447 3.366925 2.709856 3.356995 2.955195 0.000000 2.937855 2.058860 3.612661 2.762828 3.560107 3.464263 3.950682 3.593521 2.886467 3.795046 2.037010 2.401307 3.449971 3.778123 3.181655 3.058544 3.849645 3.295831 0.967795 0.000000 2.994236 2.087644 3.506820 4.094139 3.642325 3.284150 3.272024 3.102981 3.348291 3.396127 3.293257 3.657968 4.494715 4.926900 3.950702 1.750271 2.393190 2.148401 0.982112 1.545284 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:-.8157,-1.8354,-.4862;-.4814,-1.5498,.4138;-.8827,-2.7915,-.4714;-1.7709,2.3134,1.1892;.9359,2.0663,-.8201;1.653,2.0231,-.1822;1.5577,-.5357,-1.6384;.7473,-1.0422,-1.4855;.13,1.9669,-.2856;1.2752,.3985,-1.6287;-1.3037,1.5555,.8344;-1.9529,1.0486,.29;-2.8563,-.055,-.6312;-3.5963,-.4405,-.1594;-2.199,-.7772,-.7233;2.5237,-.246,.8216;3.329,-.7285,1.0114;2.2912,-.4373,-.1219;.0617,-.8639,1.7703;-.3752,-.0003,1.7654;1.0061,-.669,1.5841; 1.4174805 0.9689703 0.8741105 -19.14499 -19.14247 -19.14191 -19.12861 -19.12287 -19.11835 -19.11401 -1.04630 -1.03472 -1.02876 -1.02193 -1.01330 -1.00602 -0.99781 -0.57008 -0.55852 -0.54992 -0.54862 -0.53534 -0.52975 -0.52277 -0.45038 -0.43064 -0.42213 -0.40467 -0.39569 -0.39047 -0.37043 -0.34680 -0.34185 -0.33380 -0.32988 -0.32267 -0.32001 -0.30560 -0.00837 0.02515 0.02652 0.04995 0.06428 0.08231 0.09478 0.10531 0.11597 0.12189 0.13152 0.14190 0.14360 0.15615 0.16071 0.16867 0.18073 0.18480 0.19230 0.20004 0.20371 0.21628 0.21941 0.23256 0.23837 0.24648 0.25215 0.25939 0.26332 0.26743 0.27226 0.28128 0.28225 0.29149 0.31511 0.33138 0.34190 0.38779 0.43020 0.43184 0.44735 0.48133 0.48535 0.50506 0.50820 0.53112 0.53429 0.54684 0.55130 0.57060 0.58056 0.59551 0.61298 0.63581 0.64730 0.65060 0.89910 0.92453 0.93457 0.94346 0.95756 0.97663 0.98870 1.00516 1.01574 1.02987 1.03386 1.04245 1.04994 1.05286 1.05638 1.07293 1.07859 1.08342 1.09847 1.12997 1.13504 1.20383 1.22593 1.23257 1.26248 1.27548 1.28089 1.30307 1.31696 1.32795 1.34103 1.36071 1.36997 1.37395 1.40440 1.42270 1.45590 1.47042 1.48176 1.50137 1.52709 1.54232 1.55420 1.58389 1.61063 1.63198 1.64039 1.66165 1.68896 1.71161 1.74901 1.76466 1.77719 1.78015 1.80216 1.82172 2.00123 2.02158 2.02730 2.03315 2.05017 2.15422 2.18119 2.25219 2.28185 2.29704 2.31395 2.34459 2.41009 2.47218 2.50643 2.51447 2.52203 2.56184 2.56560 2.66462 2.67364 2.67974 2.70109 2.72057 2.73769 2.77577 2.81761 2.81926 3.05493 3.06798 3.08216 3.08623 3.10975 3.11345 3.12496 3.13251 3.14470 3.15413 3.16831 3.18657 3.21342 3.22385 3.28799 3.30423 3.30720 3.31772 3.33487 3.34650 3.35960 3.65282 3.67005 3.68248 3.71114 3.72156 3.76614 3.76944 3.88326 3.89774 3.90265 3.91118 3.92249 3.92676 3.94867 4.96748 4.98428 4.99370 5.00453 5.04400 5.05071 5.06098 5.36244 5.37420 5.39074 5.40490 5.42714 5.43833 5.49078 5.62516 5.65493 5.66316 5.67247 5.68672 5.69319 5.70826 49.85933 49.88455 49.89257 49.91236 49.91539 49.94524 49.96208 1-A. -2.1692 -1.5230 2.5846 3.7020 -35.6847 -40.4754 -57.3344 -1.4007 0.6831 6.3375 8.8135 4.0228 -12.8362 -1.4007 0.6831 6.3375 -8.3055 -23.1045 3.7122 -17.1859 -10.4295 29.4821 -5.4892 7.3701 11.2266 -10.9368 -649.8913 -433.7952 -434.6008 -9.5206 -1.9936 -15.1839 60.5887 16.2777 18.9222 -189.0352 -234.8184 -160.8820 -3.8308 2.9173 -6.9701 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:-.7638,1.0847,-1.7021;-.3891,1.4741,-.8611;-1.2098,1.7955,-2.1718;3.1987,-.3619,.3763;.1621,-1.8836,1.2834;-.1517,-1.299,1.9874;-2.1021,-.9045,-.0719;-1.7898,-.3383,-.7968;.9716,-1.4578,.9536;-1.3481,-1.4889,.1389;2.26,-.2579,.196;2.1386,-.337,-.7792;1.4624,-.3586,-2.381;1.8938,-.1256,-3.2072;.6329,.1634,-2.3327;-1.4872,.4121,2.1802;-2.1726,.6632,2.8054;-1.9296,-.0122,1.4012;.3321,1.8049,.5971;1.1194,1.2336,.6288;-.2634,1.4694,1.2957; 0.000000 0.999648 0.000000 0.961680 1.579518 0.000000 4.702558 4.215994 5.530149 0.000000 4.310584 4.022000 5.230339 3.515623 0.000000 4.434932 3.982446 5.290963 3.833951 0.967317 0.000000 2.899256 3.035618 3.535005 5.347358 2.814587 2.863576 0.000000 1.974068 2.291408 2.603866 5.124602 3.244203 3.370115 0.971468 0.000000 4.065558 3.706852 5.011094 2.548412 0.972309 1.534864 3.287170 3.455766 0.000000 3.217768 3.270904 4.018212 4.690385 1.935505 2.209993 0.977003 1.547440 2.458759 0.000000 3.814305 3.336928 4.675776 0.961517 2.868187 3.179475 4.417917 4.170449 1.916688 3.812707 0.000000 3.361138 3.110694 4.207053 1.568308 3.248499 3.718159 4.336600 3.928392 2.370763 3.785033 0.985955 0.000000 2.738651 3.016169 3.438735 3.258493 4.176645 4.751037 4.282030 3.617511 3.545230 3.940306 2.699585 1.738872 0.000000 3.285284 3.643488 3.794094 3.821007 5.123948 5.704756 5.138495 4.407206 4.465111 4.854315 3.425455 2.449464 0.960710 0.000000 1.788136 2.219945 2.466885 3.767976 4.181868 4.627854 3.705719 2.912048 3.680026 3.572567 3.036323 2.220541 0.981235 1.561406 0.000000 4.005972 3.403377 4.575024 5.080467 2.965528 2.179112 2.680195 3.085003 3.323711 2.792862 4.292698 4.739810 5.486251 6.383124 4.992298 0.000000 4.741214 4.157017 5.194336 5.983458 3.775280 2.933103 3.277375 3.758346 4.220623 3.524396 5.225350 5.695222 6.415251 7.301232 5.875373 0.961020 0.000000 3.491742 3.114441 4.068426 5.241361 2.809019 2.271575 1.730819 2.226410 3.272129 2.027793 4.366342 4.627024 5.092157 5.988953 4.531973 0.991292 1.577046 0.000000 2.646931 1.660142 3.169352 3.600167 3.755633 3.435270 3.703281 3.322475 3.343886 3.725899 2.851780 3.121811 3.850719 4.542984 3.371782 2.784972 3.528900 3.010609 0.000000 3.000258 2.133803 3.685682 2.633078 3.325908 3.142516 3.929445 3.600855 2.714994 3.706784 1.926865 2.342701 3.422283 4.142708 3.186261 3.142611 3.987415 3.382990 0.973212 0.000000 3.063478 2.160411 3.609091 4.023040 3.379826 2.855640 3.299474 3.158468 3.195420 3.356488 3.249595 3.652079 4.453983 5.241471 3.959017 1.843370 2.563981 2.232145 0.977323 1.553146 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:-.8403,-1.9805,.1244;-.4851,-1.4277,.8778;-.941,-2.8789,.4522;-1.8197,2.5705,.7903;.9651,1.7115,-1.176;1.6613,1.6263,-.5098;1.3898,-1.0542,-1.4801;.6056,-1.5125,-1.1355;.1557,1.8814,-.6648;1.0852,-.1503,-1.6914;-1.3394,1.7792,.5302;-1.9822,1.1805,.0825;-2.7292,-.1787,-.7037;-3.6466,-.4594,-.6527;-2.1772,-.9587,-.4805;2.5805,.0343,.6602;3.4851,-.1956,.8893;2.3187,-.5135,-.1234;.1051,-.2617,1.9016;-.3561,.5574,1.6496;1.0424,-.1182,1.6647; 1.4173793 0.9917471 0.8867913 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= 3.58D-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 -8.53423014e-01 -5.99200951e-01 1.01684521e+00 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 -0.000740646 -0.003960846 0.000286390 -0.000120005 0.001991429 0.000317309 -0.001873251 0.002118040 -0.002008689 0.003381792 -0.000676990 0.000865216 -0.002821873 -0.002320808 -0.001988223 -0.000360534 0.001639826 0.003812428 -0.001581817 0.000099049 0.001728150 0.000889637 0.001359833 -0.003706845 0.003072654 0.001610908 -0.000729640 0.001602481 -0.002346787 -0.000760963 -0.003948185 0.001428970 0.002372254 0.001129684 -0.000596922 -0.002004469 0.000546271 -0.002659046 0.001782239 0.001662955 0.001840588 -0.002938002 -0.002216726 0.001260455 -0.000954599 0.002863655 -0.000091003 0.000265193 -0.002571333 0.001201195 0.002653773 -0.002220558 -0.001021497 -0.000801687 -0.000333446 0.000771754 -0.000945533 0.003438714 -0.001916344 0.001015053 0.000200530 0.000268196 0.001740645 0.003960846 0.001934432 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.322886676999 -535.322888809568 -0.000002132569 -535.322888807035 0.000000002532 -535.322888840960 -0.000000033924 -535.322888842141 -0.000000001181 -535.322888842154 -0.000000000014 -535.322888842170 -0.000000000015 -535.322888842 7 5.336078557479e+02 -2.056515588425e+03 5.925119617243e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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) PT5327S Mon Apr 24 11:22:37 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 -0.744752 0.390803 0.292951 0.303807 -0.621991 0.266282 -0.670440 0.353237 0.379003 0.355267 -0.754367 0.416004 -0.644808 0.261731 0.388398 -0.722427 0.287838 0.390945 -0.609215 0.300202 0.381532 -0.00000 -19.14629 -19.14313 -19.14079 -19.13194 -19.12048 -19.10983 -19.10821 -1.04258 -1.03269 -1.02624 -1.02106 -1.00651 -0.99932 -0.99239 -0.57101 -0.55878 -0.55246 -0.54727 -0.53231 -0.52197 -0.51456 -0.44915 -0.42599 -0.42017 -0.40081 -0.39005 -0.38572 -0.36497 -0.34637 -0.34138 -0.33229 -0.33088 -0.32109 -0.31382 -0.29802 -0.00642 0.02502 0.02619 0.04690 0.07313 0.08510 0.09734 0.10864 0.11449 0.11921 0.13581 0.13960 0.14614 0.15786 0.16866 0.17372 0.18312 0.18816 0.19447 0.20557 0.21281 0.21547 0.22404 0.23255 0.23878 0.24889 0.25338 0.25597 0.26263 0.26592 0.26894 0.27002 0.28416 0.28939 0.31453 0.32380 0.32577 0.41897 0.42151 0.43219 0.44934 0.47223 0.48864 0.51145 0.51560 0.53189 0.53986 0.54956 0.55271 0.56885 0.58433 0.60819 0.61741 0.63353 0.64598 0.65770 0.89856 0.91000 0.92836 0.94222 0.96636 0.97637 0.98405 1.00594 1.01106 1.01828 1.02635 1.03754 1.04352 1.04526 1.05682 1.06615 1.06649 1.08345 1.09470 1.12304 1.14995 1.19611 1.24097 1.25260 1.26737 1.26943 1.28169 1.29838 1.31496 1.35148 1.35315 1.36533 1.37291 1.38385 1.39837 1.44225 1.46162 1.46924 1.48290 1.50092 1.54657 1.55371 1.56197 1.59261 1.60292 1.62296 1.63998 1.65990 1.69071 1.72107 1.73704 1.76148 1.78121 1.78791 1.81585 1.84868 2.01100 2.01485 2.02606 2.03184 2.08649 2.16596 2.20132 2.25108 2.27427 2.29599 2.30362 2.31194 2.38624 2.42462 2.44627 2.47303 2.48987 2.50737 2.57420 2.64976 2.65316 2.66100 2.68009 2.70777 2.73269 2.76298 2.80118 2.83579 3.05303 3.06722 3.07781 3.08981 3.11285 3.12033 3.13189 3.13683 3.14516 3.14946 3.17147 3.17891 3.21814 3.22200 3.28636 3.30688 3.31043 3.32107 3.33795 3.34865 3.36132 3.66677 3.67970 3.69024 3.69922 3.72520 3.75658 3.76322 3.88617 3.88871 3.89904 3.90900 3.92427 3.93227 3.94967 4.94896 4.97640 4.99354 4.99908 5.03086 5.05684 5.07461 5.34183 5.36900 5.38710 5.41090 5.41246 5.45294 5.48159 5.62401 5.63859 5.64078 5.65248 5.67351 5.68100 5.71744 49.85950 49.88974 49.89928 49.90428 49.91904 49.94344 49.95328 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 -0.731844 0.387537 0.296363 0.309551 -0.633636 0.290233 -0.657353 0.356720 0.362590 0.343541 -0.733908 0.391660 -0.654266 0.280222 0.376452 -0.728596 0.304782 0.374877 -0.624724 0.328467 0.361331 0.00000 -1.07420258e+00 -3.78424620e-01 1.02441749e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7304 -0.9619 2.6038 3.8936 -30.4491 -39.3323 -58.8205 -0.8771 4.0325 2.1289 12.4181 3.5350 -15.9532 -0.8771 4.0325 2.1289 -14.0120 -13.6554 0.0817 -28.2026 -3.1680 16.0976 -4.7372 1.7971 22.2981 -6.1511 -516.0360 -399.0717 -446.9620 0.8996 60.6038 -17.8257 13.6647 15.6268 9.2803 -197.9348 -218.4437 -164.4662 2.4599 0.6760 0.3044 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3228888 2.161E-9 5.28E-5 4.1795263,-10.3630924,6.183566,-4.9283484,-4.2597673,-2.0852594 C01[X(H14O7)] 0.7684484 1.1495919 -0.6591457 0.000052742 -0.000088044 -0.000033001 -0.000009518 0.000067021 0.000063918 -0.000026552 0.000044159 -0.000010765 0.000045718 -0.000004279 -0.000007124 0.000015854 -0.000058229 -0.000004334 -0.000017400 -0.000001754 0.000001900 0.000022519 -0.000021508 0.000045949 0.000009594 -0.000018696 -0.000041582 -0.000005703 0.000006220 -0.000012207 -0.000023611 0.000107367 0.000023871 -0.000020251 0.000026982 0.000044052 -0.000015874 -0.000035432 -0.000022621 0.000173437 -0.000042225 0.000073727 -0.000029097 0.000009537 -0.000055007 -0.000165978 0.000045721 -0.000058664 0.000095661 0.000035277 -0.000036780 -0.000054381 0.000008202 0.000022785 -0.000051931 -0.000047579 -0.000004606 0.000035340 0.000011051 -0.000112769 0.000025864 0.000010667 0.000063931 -0.000056433 -0.000054455 0.000059326 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:-.7638,1.0847,-1.7021;-.3891,1.4741,-.8611;-1.2098,1.7955,-2.1718;3.1987,-.3619,.3763;.1621,-1.8836,1.2834;-.1517,-1.299,1.9874;-2.1021,-.9045,-.0719;-1.7898,-.3383,-.7968;.9716,-1.4578,.9536;-1.3481,-1.4889,.1389;2.26,-.2579,.196;2.1386,-.337,-.7792;1.4624,-.3586,-2.381;1.8938,-.1256,-3.2072;.6329,.1634,-2.3327;-1.4872,.4121,2.1802;-2.1726,.6632,2.8054;-1.9296,-.0122,1.4012;.3321,1.8049,.5971;1.1194,1.2336,.6288;-.2634,1.4694,1.2957; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF27 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:-.7638,1.0847,-1.7021;-.3891,1.4741,-.8611;-1.2098,1.7955,-2.1718;3.1987,-.3619,.3763;.1621,-1.8836,1.2834;-.1517,-1.299,1.9874;-2.1021,-.9045,-.0719;-1.7898,-.3383,-.7968;.9716,-1.4578,.9536;-1.3481,-1.4889,.1389;2.26,-.2579,.196;2.1386,-.337,-.7792;1.4624,-.3586,-2.381;1.8938,-.1256,-3.2072;.6329,.1634,-2.3327;-1.4872,.4121,2.1802;-2.1726,.6632,2.8054;-1.9296,-.0122,1.4012;.3321,1.8049,.5971;1.1194,1.2336,.6288;-.2634,1.4694,1.2957; Optimization 7H2O-solo/ CONF27 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/CONF27/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 1 1 1 2 4 5 5 5 7 7 7 9 11 12 13 13 16 16 16 19 19 2 3 15 19 11 6 9 10 8 10 18 11 12 13 14 15 17 18 21 20 21 0.9996 0.9617 1.7881 1.6601 0.9615 0.9673 0.9723 1.9355 0.9715 0.977 1.7308 1.9167 0.986 1.7389 0.9607 0.9812 0.961 0.9913 1.8434 0.9732 0.9773 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 8 8 10 5 4 4 9 12 12 14 1 17 17 18 2 2 20 16 1 1 1 5 5 5 7 7 7 10 11 11 11 13 13 13 15 16 16 16 19 19 19 21 3 15 15 9 10 10 10 18 18 7 9 12 12 14 15 15 13 18 21 21 20 21 21 19 107.2686 101.8058 124.809 104.6178 93.0953 111.0832 105.1558 107.6105 92.74 148.399 120.9608 107.2727 104.9451 127.9184 106.0646 107.0311 162.135 107.7499 129.4745 99.478 105.2492 107.1366 105.55 160.8086 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 1 5 11 7 1 5 11 7 2 9 12 18 2 9 12 18 19 11 13 16 19 11 13 16 5 1 2 2 5 1 2 2 -1 -1 -1 -1 -2 -2 -2 -2 168.8718 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 166.7792 165.0967 169.5521 176.454 173.6622 186.6338 198.6964 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 3 3 15 15 2 3 6 6 10 10 6 9 8 18 8 8 10 10 4 4 9 9 12 14 17 18 2 20 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 13 13 16 16 19 19 19 19 19 19 15 15 11 11 11 11 10 10 10 10 16 16 16 16 13 13 13 13 15 15 21 21 21 21 20 21 20 21 13 13 4 12 4 12 7 7 5 5 17 21 17 21 14 15 14 15 1 1 19 19 16 16 -146.2354 103.6278 -12.6924 -122.8291 28.9119 149.8879 100.5261 -135.9459 -163.8828 -40.3548 16.8264 -90.1344 99.8546 -9.2181 120.9507 -18.3812 -134.3381 86.3299 -29.572 -154.8821 -161.6291 73.0607 -9.3663 -148.5713 -145.591 -23.0496 34.2889 -77.5189 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00028 0.00064 0.00093 0.00162 0.00239 0.00279 0.00360 0.00420 0.00539 0.00771 0.00829 0.01030 0.01155 0.01208 0.01287 0.01387 0.01468 0.01627 0.01688 0.01730 0.01839 0.01993 0.02018 0.02159 0.02322 0.02455 0.02800 0.03209 0.03289 0.03390 0.04041 0.04506 0.06082 0.07003 0.07343 0.07639 0.08002 0.08941 0.10058 0.10572 0.13589 0.35011 0.38745 0.42724 0.44723 0.45318 0.46625 0.48104 0.48347 0.49223 0.50880 0.51338 0.53964 0.54197 0.54341 0.54462 0.55627 Angle between quadratic step and forces= 75.53 degrees. 1 2 3 0.00302562 0.00002652 0.00000000 0.00002633 0.00001113 0.00001113 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 1.88906 1.81731 3.37909 3.13721 1.81700 1.82796 1.83740 3.65757 1.83581 1.84627 3.27077 3.62201 1.86318 3.28599 1.81548 1.85427 1.81607 1.87327 3.48346 1.83910 1.84687 1.87219 1.77685 2.17833 1.82592 1.62482 1.93877 1.83531 1.87816 1.61862 2.59005 2.11116 1.87226 1.83164 2.23260 1.85118 1.86804 2.82979 1.88059 2.25976 1.73622 1.83695 1.86989 1.84219 2.80664 2.94737 2.91085 2.88148 2.95924 3.07970 3.03098 3.25737 3.46791 -2.55229 1.80865 -0.22152 -2.14377 0.50461 2.61604 1.75451 -2.37270 -2.86030 -0.70432 0.29368 -1.57314 1.74279 -0.16089 2.11099 -0.32081 -2.34464 1.50674 -0.51613 -2.70320 -2.82096 1.27515 -0.16347 -2.59306 -2.54104 -0.40229 0.59845 -1.35296 0.00008 0.00005 -0.00001 0.00000 0.00004 0.00001 0.00003 0.00001 0.00002 -0.00004 -0.00002 0.00002 0.00004 0.00001 0.00004 0.00014 0.00006 0.00002 -0.00002 0.00002 0.00008 -0.00004 0.00008 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00006 0.00014 0.00002 -0.00001 -0.00000 0.00005 0.00004 -0.00005 -0.00001 -0.00003 0.00001 0.00002 0.00008 -0.00002 -0.00003 0.00002 0.00003 0.00001 0.00002 -0.00003 0.00004 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00000 0.00003 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 0.00004 -0.00002 0.00001 -0.00000 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00025 0.00009 -0.00096 -0.00083 0.00008 -0.00002 0.00007 -0.00381 0.00002 -0.00000 -0.00134 0.00038 -0.00006 0.00048 -0.00000 0.00031 0.00011 0.00014 -0.00283 -0.00005 0.00030 -0.00025 0.00034 0.00071 0.00000 -0.00014 -0.00072 -0.00011 0.00204 -0.00105 0.00423 0.00137 -0.00037 -0.00138 0.00864 0.00311 0.00035 -0.00261 -0.00018 -0.00073 -0.00037 0.00249 0.00023 -0.00002 0.00184 0.00003 0.00069 0.00005 -0.00146 0.00056 0.00048 0.00032 0.00055 0.00113 0.00010 0.00220 0.00116 -0.00592 -0.00548 -0.00081 -0.00190 -0.00090 -0.00199 -0.00237 -0.00219 0.00516 0.00336 -0.00361 -0.00181 -0.00408 -0.00228 0.01290 0.00006 0.01262 -0.00021 0.00455 -0.00957 0.00256 0.00136 -0.00088 -0.00378 0.00025 0.00009 -0.00096 -0.00083 0.00008 -0.00002 0.00007 -0.00381 0.00002 -0.00001 -0.00134 0.00038 -0.00006 0.00048 -0.00000 0.00031 0.00011 0.00014 -0.00283 -0.00005 0.00030 -0.00025 0.00035 0.00070 0.00001 -0.00014 -0.00071 -0.00010 0.00204 -0.00106 0.00422 0.00137 -0.00037 -0.00138 0.00861 0.00307 0.00028 -0.00259 -0.00018 -0.00073 -0.00037 0.00249 0.00023 -0.00001 0.00184 0.00004 0.00069 0.00004 -0.00146 0.00056 0.00048 0.00031 0.00055 0.00113 0.00010 0.00219 0.00116 -0.00592 -0.00548 -0.00081 -0.00190 -0.00090 -0.00199 -0.00237 -0.00219 0.00515 0.00336 -0.00361 -0.00181 -0.00408 -0.00228 0.01292 0.00004 0.01265 -0.00023 0.00454 -0.00956 0.00256 0.00136 -0.00088 -0.00378 1.88931 1.81741 3.37813 3.13639 1.81709 1.82794 1.83747 3.65376 1.83583 1.84626 3.26943 3.62239 1.86312 3.28647 1.81547 1.85458 1.81618 1.87341 3.48063 1.83905 1.84718 1.87194 1.77719 2.17903 1.82593 1.62468 1.93805 1.83521 1.88020 1.61756 2.59427 2.11253 1.87189 1.83026 2.24121 1.85424 1.86832 2.82720 1.88041 2.25903 1.73584 1.83943 1.87012 1.84218 2.80848 2.94740 2.91154 2.88153 2.95778 3.08026 3.03146 3.25768 3.46846 -2.55115 1.80875 -0.21933 -2.14261 0.49869 2.61056 1.75370 -2.37461 -2.86119 -0.70631 0.29131 -1.57533 1.74795 -0.15753 2.10738 -0.32262 -2.34872 1.50446 -0.50321 -2.70316 -2.80831 1.27492 -0.15893 -2.60262 -2.53848 -0.40093 0.59757 -1.35674 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000036 0.016643 0.003030 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.151930e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 395.0916021642 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) -0.0187200532 0.000000 0.999648 0.000000 0.961680 1.579518 0.000000 4.702558 4.215994 5.530149 0.000000 4.310584 4.022000 5.230339 3.515623 0.000000 4.434932 3.982446 5.290963 3.833951 0.967317 0.000000 2.899256 3.035618 3.535005 5.347358 2.814587 2.863576 0.000000 1.974068 2.291408 2.603866 5.124602 3.244203 3.370115 0.971468 0.000000 4.065558 3.706852 5.011094 2.548412 0.972309 1.534864 3.287170 3.455766 0.000000 3.217768 3.270904 4.018212 4.690385 1.935505 2.209993 0.977003 1.547440 2.458759 0.000000 3.814305 3.336928 4.675776 0.961517 2.868187 3.179475 4.417917 4.170449 1.916688 3.812707 0.000000 3.361138 3.110694 4.207053 1.568308 3.248499 3.718159 4.336600 3.928392 2.370763 3.785033 0.985955 0.000000 2.738651 3.016169 3.438735 3.258493 4.176645 4.751037 4.282030 3.617511 3.545230 3.940306 2.699585 1.738872 0.000000 3.285284 3.643488 3.794094 3.821007 5.123948 5.704756 5.138495 4.407206 4.465111 4.854315 3.425455 2.449464 0.960710 0.000000 1.788136 2.219945 2.466885 3.767976 4.181868 4.627854 3.705719 2.912048 3.680026 3.572567 3.036323 2.220541 0.981235 1.561406 0.000000 4.005972 3.403377 4.575024 5.080467 2.965528 2.179112 2.680195 3.085003 3.323711 2.792862 4.292698 4.739810 5.486251 6.383124 4.992298 0.000000 4.741214 4.157017 5.194336 5.983458 3.775280 2.933103 3.277375 3.758346 4.220623 3.524396 5.225350 5.695222 6.415251 7.301232 5.875373 0.961020 0.000000 3.491742 3.114441 4.068426 5.241361 2.809019 2.271575 1.730819 2.226410 3.272129 2.027793 4.366342 4.627024 5.092157 5.988953 4.531973 0.991292 1.577046 0.000000 2.646931 1.660142 3.169352 3.600167 3.755633 3.435270 3.703281 3.322475 3.343886 3.725899 2.851780 3.121811 3.850719 4.542984 3.371782 2.784972 3.528900 3.010609 0.000000 3.000258 2.133803 3.685682 2.633078 3.325908 3.142516 3.929445 3.600855 2.714994 3.706784 1.926865 2.342701 3.422283 4.142708 3.186261 3.142611 3.987415 3.382990 0.973212 0.000000 3.063478 2.160411 3.609091 4.023040 3.379826 2.855640 3.299474 3.158468 3.195420 3.356488 3.249595 3.652079 4.453983 5.241471 3.959017 1.843370 2.563981 2.232145 0.977323 1.553146 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:-.8403,-1.9805,.1244;-.4851,-1.4277,.8778;-.941,-2.8789,.4522;-1.8197,2.5705,.7903;.9651,1.7115,-1.176;1.6613,1.6263,-.5098;1.3898,-1.0542,-1.4801;.6056,-1.5125,-1.1355;.1557,1.8814,-.6648;1.0852,-.1503,-1.6914;-1.3394,1.7792,.5302;-1.9822,1.1805,.0825;-2.7292,-.1787,-.7037;-3.6466,-.4594,-.6527;-2.1772,-.9587,-.4805;2.5805,.0343,.6602;3.4851,-.1956,.8893;2.3187,-.5135,-.1234;.1051,-.2617,1.9016;-.3561,.5574,1.6496;1.0424,-.1182,1.6647; 1.4173793 0.9917471 0.8867913 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= 3.58D-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 -535.322888842172 -535.322888842 1 5.336078600222e+02 -2.056515590308e+03 5.925119593327e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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. 6385 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068000. 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= 3.05D+01 1.22D+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= 1.83D+00 2.08D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.57D-02 1.44D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 4.59D-05 8.65D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.94D-08 2.10D-05. 36 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 4.48D-11 6.97D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.19D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 354 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.255 0.305 62.089 1.719 1.225 56.629 75.053 -0.016 73.199 2.252 1.424 66.916 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1727S Mon Apr 24 11:26:14 2023 -19.14629 -19.14314 -19.14079 -19.13194 -19.12048 -19.10983 -19.10821 -1.04258 -1.03269 -1.02624 -1.02106 -1.00651 -0.99932 -0.99239 -0.57101 -0.55878 -0.55246 -0.54727 -0.53231 -0.52197 -0.51456 -0.44915 -0.42599 -0.42017 -0.40081 -0.39005 -0.38572 -0.36497 -0.34637 -0.34138 -0.33229 -0.33088 -0.32109 -0.31382 -0.29802 -0.00642 0.02502 0.02619 0.04690 0.07313 0.08510 0.09734 0.10864 0.11449 0.11921 0.13581 0.13960 0.14614 0.15786 0.16866 0.17372 0.18312 0.18816 0.19447 0.20557 0.21281 0.21547 0.22404 0.23255 0.23878 0.24889 0.25338 0.25597 0.26263 0.26592 0.26894 0.27002 0.28416 0.28939 0.31453 0.32380 0.32577 0.41897 0.42151 0.43219 0.44934 0.47223 0.48864 0.51145 0.51560 0.53189 0.53986 0.54956 0.55271 0.56885 0.58433 0.60819 0.61741 0.63353 0.64598 0.65770 0.89856 0.91000 0.92836 0.94222 0.96636 0.97637 0.98405 1.00594 1.01106 1.01828 1.02635 1.03754 1.04352 1.04526 1.05682 1.06615 1.06649 1.08345 1.09470 1.12304 1.14995 1.19611 1.24097 1.25260 1.26737 1.26943 1.28169 1.29838 1.31496 1.35148 1.35315 1.36533 1.37291 1.38385 1.39837 1.44225 1.46162 1.46924 1.48290 1.50092 1.54657 1.55371 1.56197 1.59261 1.60292 1.62296 1.63998 1.65990 1.69071 1.72107 1.73704 1.76148 1.78121 1.78791 1.81585 1.84868 2.01100 2.01485 2.02606 2.03184 2.08649 2.16596 2.20132 2.25108 2.27427 2.29599 2.30362 2.31194 2.38624 2.42462 2.44627 2.47303 2.48987 2.50737 2.57420 2.64976 2.65316 2.66100 2.68009 2.70777 2.73269 2.76298 2.80118 2.83579 3.05303 3.06722 3.07781 3.08981 3.11285 3.12033 3.13189 3.13683 3.14516 3.14946 3.17147 3.17891 3.21814 3.22200 3.28636 3.30688 3.31043 3.32107 3.33795 3.34865 3.36132 3.66677 3.67970 3.69024 3.69922 3.72520 3.75658 3.76322 3.88617 3.88871 3.89904 3.90900 3.92427 3.93227 3.94967 4.94896 4.97640 4.99354 4.99908 5.03086 5.05684 5.07461 5.34183 5.36900 5.38710 5.41090 5.41246 5.45294 5.48159 5.62401 5.63859 5.64078 5.65248 5.67351 5.68100 5.71744 49.85950 49.88974 49.89928 49.90428 49.91904 49.94344 49.95328 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 -0.731844 0.387537 0.296363 0.309551 -0.633636 0.290233 -0.657353 0.356720 0.362590 0.343541 -0.733908 0.391660 -0.654266 0.280222 0.376452 -0.728597 0.304783 0.374878 -0.624724 0.328467 0.361331 -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 -0.047944 0.019187 0.042908 -0.032697 0.002409 -0.048936 0.065074 -0.00000 -1.07420260e+00 -3.78424776e-01 1.02441768e+00 6.52547304e+01 3.04689076e-01 6.20888197e+01 1.71877577e+00 1.22460087e+00 5.66290859e+01 -5.2732 -4.1697 0.0008 0.0010 0.0015 0.7253 37.8916 65.1083 76.2632 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 37.8889 65.1060 76.2619 85.1296 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0.263051 19 0.124437e+01 0.094951 0.218632 20 0.116332e+01 0.065700 0.151280 21 0.113858e+01 0.056362 0.129779 22 0.112119e+01 0.049680 0.114393 23 0.108894e+01 0.037005 0.085207 24 0.108672e+01 0.036119 0.083167 25 0.107734e+01 0.032352 0.074494 26 0.107364e+01 0.030857 0.071051 27 0.106818e+01 0.028644 0.065956 28 0.105613e+01 0.023718 0.054612 0.100000e+01 0.000000 0.000000 0.556406e+08 7.745392 17.834424 0.777345e+06 5.890614 13.563639 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7304 -0.9619 2.6038 3.8936 -30.4491 -39.3323 -58.8205 -0.8771 4.0325 2.1289 12.4181 3.5350 -15.9532 -0.8771 4.0325 2.1289 -14.0120 -13.6554 0.0817 -28.2026 -3.1681 16.0976 -4.7372 1.7971 22.2981 -6.1511 -516.0359 -399.0717 -446.9620 0.8996 60.6038 -17.8257 13.6647 15.6268 9.2803 -197.9348 -218.4437 -164.4662 2.4599 0.6760 0.3044 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3228888 1.405E-9 5.281E-5 0.1767373 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-0.0579269 0.0921793 0.2684931 0.4933069 0.1677601 -0.2076138 0.1361568 0.3582219 -0.0574972 -0.1854518 -0.0627018 0.4198723 62.4964978|-1.7506863|56.6494066|-1.6067422|-0.4372677|64.8267316 0.000052740 -0.000088067 -0.000033013 -0.000009499 0.000067029 0.000063953 -0.000026563 0.000044174 -0.000010778 0.000045728 -0.000004281 -0.000007121 0.000015849 -0.000058238 -0.000004333 -0.000017404 -0.000001750 0.000001903 0.000022506 -0.000021511 0.000045959 0.000009600 -0.000018686 -0.000041590 -0.000005694 0.000006227 -0.000012212 -0.000023602 0.000107366 0.000023877 -0.000020258 0.000026982 0.000044055 -0.000015877 -0.000035433 -0.000022628 0.000173432 -0.000042226 0.000073735 -0.000029094 0.000009538 -0.000055015 -0.000165977 0.000045721 -0.000058661 0.000095685 0.000035277 -0.000036774 -0.000054400 0.000008211 0.000022805 -0.000051935 -0.000047594 -0.000004639 0.000035335 0.000011018 -0.000112768 0.000025845 0.000010684 0.000063935 -0.000056415 -0.000054442 0.000059310 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:-.7638,1.0847,-1.7021;-.3891,1.4741,-.8611;-1.2098,1.7955,-2.1718;3.1987,-.3619,.3763;.1621,-1.8836,1.2834;-.1517,-1.299,1.9874;-2.1021,-.9045,-.0719;-1.7898,-.3383,-.7968;.9716,-1.4578,.9536;-1.3481,-1.4889,.1389;2.26,-.2579,.196;2.1386,-.337,-.7792;1.4624,-.3586,-2.381;1.8938,-.1256,-3.2072;.6329,.1634,-2.3327;-1.4872,.4121,2.1802;-2.1726,.6632,2.8054;-1.9296,-.0122,1.4012;.3321,1.8049,.5971;1.1194,1.2336,.6288;-.2634,1.4694,1.2957; 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:-.7638,1.0847,-1.7021;-.3891,1.4741,-.8611;-1.2098,1.7955,-2.1718;3.1987,-.3619,.3763;.1621,-1.8836,1.2834;-.1517,-1.299,1.9874;-2.1021,-.9045,-.0719;-1.7898,-.3383,-.7968;.9716,-1.4578,.9536;-1.3481,-1.4889,.1389;2.26,-.2579,.196;2.1386,-.337,-.7792;1.4624,-.3586,-2.381;1.8938,-.1256,-3.2072;.6329,.1634,-2.3327;-1.4872,.4121,2.1802;-2.1726,.6632,2.8054;-1.9296,-.0122,1.4012;.3321,1.8049,.5971;1.1194,1.2336,.6288;-.2634,1.4694,1.2957; 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/ CONF27 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 35 395.0916021642 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) -0.0187200532 0.000000 0.999648 0.000000 0.961680 1.579518 0.000000 4.702558 4.215994 5.530149 0.000000 4.310584 4.022000 5.230339 3.515623 0.000000 4.434932 3.982446 5.290963 3.833951 0.967317 0.000000 2.899256 3.035618 3.535005 5.347358 2.814587 2.863576 0.000000 1.974068 2.291408 2.603866 5.124602 3.244203 3.370115 0.971468 0.000000 4.065558 3.706852 5.011094 2.548412 0.972309 1.534864 3.287170 3.455766 0.000000 3.217768 3.270904 4.018212 4.690385 1.935505 2.209993 0.977003 1.547440 2.458759 0.000000 3.814305 3.336928 4.675776 0.961517 2.868187 3.179475 4.417917 4.170449 1.916688 3.812707 0.000000 3.361138 3.110694 4.207053 1.568308 3.248499 3.718159 4.336600 3.928392 2.370763 3.785033 0.985955 0.000000 2.738651 3.016169 3.438735 3.258493 4.176645 4.751037 4.282030 3.617511 3.545230 3.940306 2.699585 1.738872 0.000000 3.285284 3.643488 3.794094 3.821007 5.123948 5.704756 5.138495 4.407206 4.465111 4.854315 3.425455 2.449464 0.960710 0.000000 1.788136 2.219945 2.466885 3.767976 4.181868 4.627854 3.705719 2.912048 3.680026 3.572567 3.036323 2.220541 0.981235 1.561406 0.000000 4.005972 3.403377 4.575024 5.080467 2.965528 2.179112 2.680195 3.085003 3.323711 2.792862 4.292698 4.739810 5.486251 6.383124 4.992298 0.000000 4.741214 4.157017 5.194336 5.983458 3.775280 2.933103 3.277375 3.758346 4.220623 3.524396 5.225350 5.695222 6.415251 7.301232 5.875373 0.961020 0.000000 3.491742 3.114441 4.068426 5.241361 2.809019 2.271575 1.730819 2.226410 3.272129 2.027793 4.366342 4.627024 5.092157 5.988953 4.531973 0.991292 1.577046 0.000000 2.646931 1.660142 3.169352 3.600167 3.755633 3.435270 3.703281 3.322475 3.343886 3.725899 2.851780 3.121811 3.850719 4.542984 3.371782 2.784972 3.528900 3.010609 0.000000 3.000258 2.133803 3.685682 2.633078 3.325908 3.142516 3.929445 3.600855 2.714994 3.706784 1.926865 2.342701 3.422283 4.142708 3.186261 3.142611 3.987415 3.382990 0.973212 0.000000 3.063478 2.160411 3.609091 4.023040 3.379826 2.855640 3.299474 3.158468 3.195420 3.356488 3.249595 3.652079 4.453983 5.241471 3.959017 1.843370 2.563981 2.232145 0.977323 1.553146 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:-.8403,-1.9805,.1244;-.4851,-1.4277,.8778;-.941,-2.8789,.4522;-1.8197,2.5705,.7903;.9651,1.7115,-1.176;1.6613,1.6263,-.5098;1.3898,-1.0542,-1.4801;.6056,-1.5125,-1.1355;.1557,1.8814,-.6648;1.0852,-.1503,-1.6914;-1.3394,1.7792,.5302;-1.9822,1.1805,.0825;-2.7292,-.1787,-.7037;-3.6466,-.4594,-.6527;-2.1772,-.9587,-.4805;2.5805,.0343,.6602;3.4851,-.1956,.8893;2.3187,-.5135,-.1234;.1051,-.2617,1.9016;-.3561,.5574,1.6496;1.0424,-.1182,1.6647; 1.4173793 0.9917471 0.8867913 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= 3.58D-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 -535.322888842177 -535.322888842 1 5.336078536039e+02 -2.056515588389e+03 5.925119638319e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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. PT25.900S Mon Apr 24 11:26:17 2023 -19.14629 -19.14313 -19.14079 -19.13194 -19.12048 -19.10983 -19.10821 -1.04258 -1.03269 -1.02624 -1.02106 -1.00651 -0.99932 -0.99239 -0.57101 -0.55878 -0.55246 -0.54727 -0.53231 -0.52197 -0.51456 -0.44915 -0.42599 -0.42017 -0.40081 -0.39005 -0.38572 -0.36497 -0.34637 -0.34138 -0.33229 -0.33088 -0.32109 -0.31382 -0.29802 -0.00642 0.02502 0.02619 0.04690 0.07313 0.08510 0.09734 0.10864 0.11449 0.11921 0.13581 0.13960 0.14614 0.15786 0.16866 0.17372 0.18312 0.18816 0.19447 0.20557 0.21281 0.21547 0.22404 0.23255 0.23878 0.24889 0.25338 0.25597 0.26263 0.26592 0.26894 0.27002 0.28416 0.28939 0.31453 0.32380 0.32577 0.41897 0.42151 0.43219 0.44934 0.47223 0.48864 0.51145 0.51560 0.53189 0.53986 0.54956 0.55271 0.56885 0.58433 0.60819 0.61741 0.63353 0.64598 0.65770 0.89856 0.91000 0.92836 0.94222 0.96636 0.97637 0.98405 1.00594 1.01106 1.01828 1.02635 1.03754 1.04352 1.04526 1.05682 1.06615 1.06649 1.08345 1.09470 1.12304 1.14995 1.19611 1.24097 1.25260 1.26737 1.26943 1.28169 1.29838 1.31496 1.35148 1.35315 1.36533 1.37291 1.38385 1.39837 1.44225 1.46162 1.46924 1.48290 1.50092 1.54657 1.55371 1.56197 1.59261 1.60292 1.62296 1.63998 1.65990 1.69071 1.72107 1.73704 1.76148 1.78121 1.78791 1.81585 1.84868 2.01100 2.01485 2.02606 2.03184 2.08649 2.16596 2.20132 2.25108 2.27427 2.29599 2.30362 2.31194 2.38624 2.42462 2.44627 2.47303 2.48987 2.50737 2.57420 2.64976 2.65316 2.66100 2.68009 2.70777 2.73269 2.76298 2.80118 2.83580 3.05303 3.06722 3.07781 3.08981 3.11285 3.12033 3.13189 3.13683 3.14516 3.14946 3.17147 3.17891 3.21814 3.22200 3.28636 3.30688 3.31043 3.32107 3.33795 3.34865 3.36132 3.66677 3.67970 3.69024 3.69922 3.72520 3.75658 3.76322 3.88617 3.88871 3.89904 3.90900 3.92427 3.93227 3.94967 4.94896 4.97640 4.99354 4.99908 5.03086 5.05684 5.07461 5.34183 5.36900 5.38710 5.41090 5.41246 5.45294 5.48159 5.62401 5.63859 5.64078 5.65248 5.67351 5.68100 5.71744 49.85950 49.88974 49.89928 49.90428 49.91904 49.94344 49.95328 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 -0.731844 0.387537 0.296363 0.309551 -0.633636 0.290233 -0.657353 0.356720 0.362590 0.343541 -0.733908 0.391660 -0.654266 0.280222 0.376452 -0.728596 0.304782 0.374877 -0.624725 0.328467 0.361331 -0.00000 -2.7304 -0.9619 2.6038 3.8936 -30.4491 -39.3323 -58.8205 -0.8771 4.0325 2.1289 12.4181 3.5350 -15.9532 -0.8771 4.0325 2.1289 -14.0120 -13.6554 0.0817 -28.2026 -3.1680 16.0976 -4.7372 1.7971 22.2981 -6.1511 -516.0361 -399.0717 -446.9620 0.8997 60.6038 -17.8257 13.6647 15.6268 9.2803 -197.9348 -218.4438 -164.4662 2.4599 0.6760 0.3044 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF27 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3228888 RMSD=2.155e-09 Dipole=0.7684484,1.1495917,-0.6591456 Quadrupole=4.179526,-10.3630926,6.1835666,-4.928348,-4.2597666,-2.0852595 PG=C01 [X(H14O7)] 0 -0.7638397427 1.0847154395 -1.7020796508 0 -0.3891473446 1.4740928999 -0.8610763943 0 -1.2098402814 1.7955384147 -2.1718061138 0 3.1987171971 -0.3618793686 0.3762745533 0 0.1620727977 -1.8835502433 1.2834222689 0 -0.1517217713 -1.2989849081 1.987352441 0 -2.1021265457 -0.9045266412 -0.0718686553 0 -1.7897543648 -0.3382874723 -0.7968142406 0 0.9716052888 -1.4578304401 0.9535664833 0 -1.3480603648 -1.4889028143 0.1389006641 0 2.259987772 -0.257862681 0.1960444156 0 2.1385979995 -0.3370435924 -0.7792001371 0 1.4623517914 -0.3586456544 -2.3810428742 0 1.8937539248 -0.1256056384 -3.207207363 0 0.6329338247 0.1634167691 -2.3326854003 0 -1.4872138933 0.4120959344 2.1802041373 0 -2.1725503035 0.6632107845 2.8053566007 0 -1.9295621411 -0.0122427878 1.4011508393 0 0.332122779 1.8049286553 0.5971382183 0 1.1193583088 1.2336151148 0.6287878465 0 -0.2633774505 1.4693689432 1.2956651107 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:-.7638,1.0847,-1.7021;-.3891,1.4741,-.8611;-1.2098,1.7955,-2.1718;3.1987,-.3619,.3763;.1621,-1.8836,1.2834;-.1517,-1.299,1.9874;-2.1021,-.9045,-.0719;-1.7898,-.3383,-.7968;.9716,-1.4578,.9536;-1.3481,-1.4889,.1389;2.26,-.2579,.196;2.1386,-.337,-.7792;1.4624,-.3586,-2.381;1.8938,-.1256,-3.2072;.6329,.1634,-2.3327;-1.4872,.4121,2.1802;-2.1726,.6632,2.8054;-1.9296,-.0122,1.4012;.3321,1.8049,.5971;1.1194,1.2336,.6288;-.2634,1.4694,1.2957; 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/ CONF27 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 35 395.0916021642 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) -0.0187200532 0.000000 0.999648 0.000000 0.961680 1.579518 0.000000 4.702558 4.215994 5.530149 0.000000 4.310584 4.022000 5.230339 3.515623 0.000000 4.434932 3.982446 5.290963 3.833951 0.967317 0.000000 2.899256 3.035618 3.535005 5.347358 2.814587 2.863576 0.000000 1.974068 2.291408 2.603866 5.124602 3.244203 3.370115 0.971468 0.000000 4.065558 3.706852 5.011094 2.548412 0.972309 1.534864 3.287170 3.455766 0.000000 3.217768 3.270904 4.018212 4.690385 1.935505 2.209993 0.977003 1.547440 2.458759 0.000000 3.814305 3.336928 4.675776 0.961517 2.868187 3.179475 4.417917 4.170449 1.916688 3.812707 0.000000 3.361138 3.110694 4.207053 1.568308 3.248499 3.718159 4.336600 3.928392 2.370763 3.785033 0.985955 0.000000 2.738651 3.016169 3.438735 3.258493 4.176645 4.751037 4.282030 3.617511 3.545230 3.940306 2.699585 1.738872 0.000000 3.285284 3.643488 3.794094 3.821007 5.123948 5.704756 5.138495 4.407206 4.465111 4.854315 3.425455 2.449464 0.960710 0.000000 1.788136 2.219945 2.466885 3.767976 4.181868 4.627854 3.705719 2.912048 3.680026 3.572567 3.036323 2.220541 0.981235 1.561406 0.000000 4.005972 3.403377 4.575024 5.080467 2.965528 2.179112 2.680195 3.085003 3.323711 2.792862 4.292698 4.739810 5.486251 6.383124 4.992298 0.000000 4.741214 4.157017 5.194336 5.983458 3.775280 2.933103 3.277375 3.758346 4.220623 3.524396 5.225350 5.695222 6.415251 7.301232 5.875373 0.961020 0.000000 3.491742 3.114441 4.068426 5.241361 2.809019 2.271575 1.730819 2.226410 3.272129 2.027793 4.366342 4.627024 5.092157 5.988953 4.531973 0.991292 1.577046 0.000000 2.646931 1.660142 3.169352 3.600167 3.755633 3.435270 3.703281 3.322475 3.343886 3.725899 2.851780 3.121811 3.850719 4.542984 3.371782 2.784972 3.528900 3.010609 0.000000 3.000258 2.133803 3.685682 2.633078 3.325908 3.142516 3.929445 3.600855 2.714994 3.706784 1.926865 2.342701 3.422283 4.142708 3.186261 3.142611 3.987415 3.382990 0.973212 0.000000 3.063478 2.160411 3.609091 4.023040 3.379826 2.855640 3.299474 3.158468 3.195420 3.356488 3.249595 3.652079 4.453983 5.241471 3.959017 1.843370 2.563981 2.232145 0.977323 1.553146 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:-.8403,-1.9805,.1244;-.4851,-1.4277,.8778;-.941,-2.8789,.4522;-1.8197,2.5705,.7903;.9651,1.7115,-1.176;1.6613,1.6263,-.5098;1.3898,-1.0542,-1.4801;.6056,-1.5125,-1.1355;.1557,1.8814,-.6648;1.0852,-.1503,-1.6914;-1.3394,1.7792,.5302;-1.9822,1.1805,.0825;-2.7292,-.1787,-.7037;-3.6466,-.4594,-.6527;-2.1772,-.9587,-.4805;2.5805,.0343,.6602;3.4851,-.1956,.8893;2.3187,-.5135,-.1234;.1051,-.2617,1.9016;-.3561,.5574,1.6496;1.0424,-.1182,1.6647; 1.4173793 0.9917471 0.8867913 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= 3.58D-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 -535.322888842177 -535.322888842 1 5.336078536039e+02 -2.056515588389e+03 5.925119638319e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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 7.1677 172.98 0.0344 0.000 35 36 0.69401 -535.059479623 2 Singlet-A 7.5628 163.94 0.0513 0.000 34 36 0.68187 35 38 0.11456 3 Singlet-A 7.7075 160.86 0.0297 0.000 33 36 0.68650 4 Singlet-A 7.8200 158.55 0.0233 0.000 31 36 0.54441 31 37 -0.12579 32 36 -0.38070 5 Singlet-A 7.9609 155.74 0.0382 0.000 30 36 0.11398 31 36 0.30635 31 37 0.10331 32 36 0.43184 32 37 0.21352 32 38 -0.10955 35 37 0.32045 6 Singlet-A 8.0286 154.43 0.0060 0.000 30 36 0.18243 31 36 -0.18173 32 36 -0.27006 32 37 -0.12642 35 37 0.51107 35 38 -0.22821 7 Singlet-A 8.0894 153.27 0.0456 0.000 29 38 -0.11427 30 36 0.60650 31 38 0.12736 35 37 -0.23747 8 Singlet-A 8.1378 152.36 0.0070 0.000 29 36 0.10651 34 36 -0.11608 35 37 0.24295 35 38 0.62397 9 Singlet-A 8.2105 151.01 0.0941 0.000 29 36 0.62142 30 38 -0.16499 31 39 0.10041 35 38 -0.13064 10 Singlet-A 8.4325 147.03 0.0323 0.000 32 36 0.12632 34 37 0.59794 34 38 -0.28802 11 Singlet-A 8.5111 145.67 0.0094 0.000 33 38 0.16443 34 37 0.29392 34 38 0.58523 35 39 -0.12949 12 Singlet-A 8.5814 144.48 0.0042 0.000 31 36 0.13578 31 37 -0.14726 32 36 0.19518 32 37 -0.28948 32 38 0.10623 32 39 -0.10336 33 37 0.47780 33 38 -0.16197 34 37 -0.13166 13 Singlet-A 8.6353 143.58 0.0056 0.000 33 37 0.24945 33 38 0.58147 34 38 -0.13670 35 39 0.19125 14 Singlet-A 8.6828 142.79 0.0110 0.000 31 37 0.17054 32 36 -0.14631 32 37 0.39939 32 38 -0.13412 32 39 0.11535 33 37 0.41492 33 38 -0.21152 15 Singlet-A 8.7845 141.14 0.0025 0.000 28 36 -0.20033 31 38 -0.21138 31 39 -0.11184 32 37 -0.13184 32 38 0.12362 34 38 0.13452 35 39 0.56169 16 Singlet-A 8.8241 140.51 0.0069 0.000 28 36 0.21225 29 36 -0.11012 30 36 -0.11635 31 38 0.40885 31 39 0.12702 32 38 -0.26060 33 38 -0.16223 34 38 0.11577 35 39 0.31422 17 Singlet-A 8.8516 140.07 0.0065 0.000 28 36 -0.28551 29 38 -0.10434 30 36 -0.17294 31 37 0.41922 31 38 0.18560 31 39 -0.12646 32 37 -0.22094 32 38 -0.19455 35 39 -0.12402 18 Singlet-A 8.9288 138.86 0.0041 0.000 28 36 0.52813 29 36 0.13401 31 37 0.27685 31 38 -0.11537 31 39 -0.17465 19 Singlet-A 8.9715 138.20 0.0154 0.000 29 36 0.20060 29 39 0.11273 30 37 0.27891 30 38 0.51458 31 39 -0.14580 20 Singlet-A 9.0906 136.39 0.0020 0.000 29 38 0.11599 31 37 0.18964 31 38 0.36282 32 37 0.16797 32 38 0.51331 PT1603.300S Mon Apr 24 11:29:38 2023 -19.14629 -19.14313 -19.14079 -19.13194 -19.12048 -19.10983 -19.10821 -1.04258 -1.03269 -1.02624 -1.02106 -1.00651 -0.99932 -0.99239 -0.57101 -0.55878 -0.55246 -0.54727 -0.53231 -0.52197 -0.51456 -0.44915 -0.42599 -0.42017 -0.40081 -0.39005 -0.38572 -0.36497 -0.34637 -0.34138 -0.33229 -0.33088 -0.32109 -0.31382 -0.29802 -0.00642 0.02502 0.02619 0.04690 0.07313 0.08510 0.09734 0.10864 0.11449 0.11921 0.13581 0.13960 0.14614 0.15786 0.16866 0.17372 0.18312 0.18816 0.19447 0.20557 0.21281 0.21547 0.22404 0.23255 0.23878 0.24889 0.25338 0.25597 0.26263 0.26592 0.26894 0.27002 0.28416 0.28939 0.31453 0.32380 0.32577 0.41897 0.42151 0.43219 0.44934 0.47223 0.48864 0.51145 0.51560 0.53189 0.53986 0.54956 0.55271 0.56885 0.58433 0.60819 0.61741 0.63353 0.64598 0.65770 0.89856 0.91000 0.92836 0.94222 0.96636 0.97637 0.98405 1.00594 1.01106 1.01828 1.02635 1.03754 1.04352 1.04526 1.05682 1.06615 1.06649 1.08345 1.09470 1.12304 1.14995 1.19611 1.24097 1.25260 1.26737 1.26943 1.28169 1.29838 1.31496 1.35148 1.35315 1.36533 1.37291 1.38385 1.39837 1.44225 1.46162 1.46924 1.48290 1.50092 1.54657 1.55371 1.56197 1.59261 1.60292 1.62296 1.63998 1.65990 1.69071 1.72107 1.73704 1.76148 1.78121 1.78791 1.81585 1.84868 2.01100 2.01485 2.02606 2.03184 2.08649 2.16596 2.20132 2.25108 2.27427 2.29599 2.30362 2.31194 2.38624 2.42462 2.44627 2.47303 2.48987 2.50737 2.57420 2.64976 2.65316 2.66100 2.68009 2.70777 2.73269 2.76298 2.80118 2.83580 3.05303 3.06722 3.07781 3.08981 3.11285 3.12033 3.13189 3.13683 3.14516 3.14946 3.17147 3.17891 3.21814 3.22200 3.28636 3.30688 3.31043 3.32107 3.33795 3.34865 3.36132 3.66677 3.67970 3.69024 3.69922 3.72520 3.75658 3.76322 3.88617 3.88871 3.89904 3.90900 3.92427 3.93227 3.94967 4.94896 4.97640 4.99354 4.99908 5.03086 5.05684 5.07461 5.34183 5.36900 5.38710 5.41090 5.41246 5.45294 5.48159 5.62401 5.63859 5.64078 5.65248 5.67351 5.68100 5.71744 49.85950 49.88974 49.89928 49.90428 49.91904 49.94344 49.95328 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 -0.731844 0.387537 0.296363 0.309551 -0.633636 0.290233 -0.657353 0.356720 0.362590 0.343541 -0.733908 0.391660 -0.654266 0.280222 0.376452 -0.728596 0.304782 0.374877 -0.624725 0.328467 0.361331 -0.00000 -2.7304 -0.9619 2.6038 3.8936 -30.4491 -39.3323 -58.8205 -0.8771 4.0325 2.1289 12.4181 3.5350 -15.9532 -0.8771 4.0325 2.1289 -14.0120 -13.6554 0.0817 -28.2026 -3.1680 16.0976 -4.7372 1.7971 22.2981 -6.1511 -516.0361 -399.0717 -446.9620 0.8997 60.6038 -17.8257 13.6647 15.6268 9.2803 -197.9348 -218.4438 -164.4662 2.4599 0.6760 0.3044 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF27gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3228888 RMSD=2.155e-09 PG=C01 [X(H14O7)] 0 -0.7638397427 1.0847154395 -1.7020796508 0 -0.3891473446 1.4740928999 -0.8610763943 0 -1.2098402814 1.7955384147 -2.1718061138 0 3.1987171971 -0.3618793686 0.3762745533 0 0.1620727977 -1.8835502433 1.2834222689 0 -0.1517217713 -1.2989849081 1.987352441 0 -2.1021265457 -0.9045266412 -0.0718686553 0 -1.7897543648 -0.3382874723 -0.7968142406 0 0.9716052888 -1.4578304401 0.9535664833 0 -1.3480603648 -1.4889028143 0.1389006641 0 2.259987772 -0.257862681 0.1960444156 0 2.1385979995 -0.3370435924 -0.7792001371 0 1.4623517914 -0.3586456544 -2.3810428742 0 1.8937539248 -0.1256056384 -3.207207363 0 0.6329338247 0.1634167691 -2.3326854003 0 -1.4872138933 0.4120959344 2.1802041373 0 -2.1725503035 0.6632107845 2.8053566007 0 -1.9295621411 -0.0122427878 1.4011508393 0 0.332122779 1.8049286553 0.5971382183 0 1.1193583088 1.2336151148 0.6287878465 0 -0.2633774505 1.4693689432 1.2956651107 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:-.7638,1.0847,-1.7021;-.3891,1.4741,-.8611;-1.2098,1.7955,-2.1718;3.1987,-.3619,.3763;.1621,-1.8836,1.2834;-.1517,-1.299,1.9874;-2.1021,-.9045,-.0719;-1.7898,-.3383,-.7968;.9716,-1.4578,.9536;-1.3481,-1.4889,.1389;2.26,-.2579,.196;2.1386,-.337,-.7792;1.4624,-.3586,-2.381;1.8938,-.1256,-3.2072;.6329,.1634,-2.3327;-1.4872,.4121,2.1802;-2.1726,.6632,2.8054;-1.9296,-.0122,1.4012;.3321,1.8049,.5971;1.1194,1.2336,.6288;-.2634,1.4694,1.2957; 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/ CONF27 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 35 395.0916021642 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) -0.0187200532 0.000000 0.999648 0.000000 0.961680 1.579518 0.000000 4.702558 4.215994 5.530149 0.000000 4.310584 4.022000 5.230339 3.515623 0.000000 4.434932 3.982446 5.290963 3.833951 0.967317 0.000000 2.899256 3.035618 3.535005 5.347358 2.814587 2.863576 0.000000 1.974068 2.291408 2.603866 5.124602 3.244203 3.370115 0.971468 0.000000 4.065558 3.706852 5.011094 2.548412 0.972309 1.534864 3.287170 3.455766 0.000000 3.217768 3.270904 4.018212 4.690385 1.935505 2.209993 0.977003 1.547440 2.458759 0.000000 3.814305 3.336928 4.675776 0.961517 2.868187 3.179475 4.417917 4.170449 1.916688 3.812707 0.000000 3.361138 3.110694 4.207053 1.568308 3.248499 3.718159 4.336600 3.928392 2.370763 3.785033 0.985955 0.000000 2.738651 3.016169 3.438735 3.258493 4.176645 4.751037 4.282030 3.617511 3.545230 3.940306 2.699585 1.738872 0.000000 3.285284 3.643488 3.794094 3.821007 5.123948 5.704756 5.138495 4.407206 4.465111 4.854315 3.425455 2.449464 0.960710 0.000000 1.788136 2.219945 2.466885 3.767976 4.181868 4.627854 3.705719 2.912048 3.680026 3.572567 3.036323 2.220541 0.981235 1.561406 0.000000 4.005972 3.403377 4.575024 5.080467 2.965528 2.179112 2.680195 3.085003 3.323711 2.792862 4.292698 4.739810 5.486251 6.383124 4.992298 0.000000 4.741214 4.157017 5.194336 5.983458 3.775280 2.933103 3.277375 3.758346 4.220623 3.524396 5.225350 5.695222 6.415251 7.301232 5.875373 0.961020 0.000000 3.491742 3.114441 4.068426 5.241361 2.809019 2.271575 1.730819 2.226410 3.272129 2.027793 4.366342 4.627024 5.092157 5.988953 4.531973 0.991292 1.577046 0.000000 2.646931 1.660142 3.169352 3.600167 3.755633 3.435270 3.703281 3.322475 3.343886 3.725899 2.851780 3.121811 3.850719 4.542984 3.371782 2.784972 3.528900 3.010609 0.000000 3.000258 2.133803 3.685682 2.633078 3.325908 3.142516 3.929445 3.600855 2.714994 3.706784 1.926865 2.342701 3.422283 4.142708 3.186261 3.142611 3.987415 3.382990 0.973212 0.000000 3.063478 2.160411 3.609091 4.023040 3.379826 2.855640 3.299474 3.158468 3.195420 3.356488 3.249595 3.652079 4.453983 5.241471 3.959017 1.843370 2.563981 2.232145 0.977323 1.553146 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:-.8403,-1.9805,.1244;-.4851,-1.4277,.8778;-.941,-2.8789,.4522;-1.8197,2.5705,.7903;.9651,1.7115,-1.176;1.6613,1.6263,-.5098;1.3898,-1.0542,-1.4801;.6056,-1.5125,-1.1355;.1557,1.8814,-.6648;1.0852,-.1503,-1.6914;-1.3394,1.7792,.5302;-1.9822,1.1805,.0825;-2.7292,-.1787,-.7037;-3.6466,-.4594,-.6527;-2.1772,-.9587,-.4805;2.5805,.0343,.6602;3.4851,-.1956,.8893;2.3187,-.5135,-.1234;.1051,-.2617,1.9016;-.3561,.5574,1.6496;1.0424,-.1182,1.6647; 1.4173793 0.9917471 0.8867913 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= 2.09D-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 -535.328519063672 -535.345025200813 -0.016506137141 -535.345144445319 -0.000119244506 -535.345216698030 -0.000072252711 -535.345231041431 -0.000014343401 -535.345231331873 -0.000000290442 -535.345231384886 -0.000000053014 -535.345231390629 -0.000000005743 -535.345231390649 -0.000000000020 -535.345231391 9 5.335467388747e+02 -2.056602318202e+03 5.926374658253e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223874 LenY= 11324028952 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. PT538.900S Mon Apr 24 11:30:46 2023 -19.14452 -19.14099 -19.13958 -19.13005 -19.11942 -19.10945 -19.10818 -1.03994 -1.02984 -1.02363 -1.01828 -1.00414 -0.99709 -0.99039 -0.56827 -0.55580 -0.54947 -0.54452 -0.53002 -0.51996 -0.51275 -0.44798 -0.42485 -0.41929 -0.39997 -0.39008 -0.38591 -0.36527 -0.34535 -0.34005 -0.33157 -0.32972 -0.32047 -0.31368 -0.29838 -0.00655 0.02431 0.02563 0.04635 0.07175 0.08433 0.09662 0.10853 0.11535 0.11872 0.13507 0.13916 0.14593 0.15697 0.16656 0.17178 0.18065 0.18611 0.19258 0.20211 0.21039 0.21234 0.22008 0.23032 0.23632 0.24481 0.25132 0.25327 0.25993 0.26279 0.26633 0.26924 0.28173 0.28513 0.30591 0.31395 0.31912 0.39527 0.40844 0.41682 0.42406 0.43808 0.46039 0.47089 0.49368 0.49998 0.50595 0.50872 0.51490 0.52430 0.53477 0.54852 0.56227 0.57218 0.58914 0.60001 0.60768 0.63130 0.64099 0.64686 0.64995 0.67880 0.69191 0.70259 0.72885 0.74058 0.75137 0.77547 0.78109 0.80278 0.81282 0.81870 0.82550 0.83928 0.85336 0.85773 0.87041 0.87733 0.88202 0.89543 0.90550 0.90906 0.92244 0.92918 0.93318 0.94794 0.95844 0.96339 0.97498 0.99478 1.00056 1.00871 1.01895 1.02864 1.04042 1.04846 1.06529 1.06690 1.06761 1.09379 1.09654 1.10616 1.11914 1.12419 1.13099 1.14845 1.16005 1.17998 1.18997 1.20136 1.21752 1.22565 1.23543 1.24643 1.25947 1.27796 1.29458 1.29841 1.30884 1.31962 1.33300 1.34522 1.35896 1.37992 1.39016 1.40741 1.42091 1.44626 1.47474 1.48028 1.49861 1.50795 1.51572 1.53512 1.54573 1.55545 1.57998 1.61986 1.65054 1.66789 1.67180 1.69304 1.70633 1.74334 1.77031 1.79283 1.82865 1.86779 1.89239 1.89892 1.98171 2.02073 2.04667 2.06180 2.06315 2.12272 2.15348 2.17604 2.19761 2.29031 2.29691 2.66499 2.68472 2.70223 2.70585 2.73417 2.75998 2.76895 2.80152 2.83752 2.86240 2.86807 2.94978 2.97864 2.98568 3.08647 3.11861 3.13302 3.15211 3.16370 3.17244 3.21924 3.22477 3.25179 3.25260 3.28656 3.31936 3.32577 3.34874 3.36031 3.37027 3.39318 3.40463 3.41059 3.41322 3.42206 3.44450 3.44618 3.45735 3.46449 3.47067 3.47892 3.50518 3.50976 3.52093 3.52640 3.55103 3.57322 3.59630 3.61163 3.75455 3.77163 3.80394 3.82172 3.82288 3.87874 3.92557 3.98066 4.00758 4.03856 4.04931 4.10777 4.12369 4.12894 4.15624 4.17677 4.19345 4.22578 4.24079 4.28142 4.29265 4.32035 4.33167 4.34235 4.35653 4.38962 4.40016 4.40254 4.61863 4.62769 4.63883 4.64235 4.66800 4.71620 4.72629 4.80121 4.82229 4.83600 4.86158 4.87506 4.88148 4.88936 5.02842 5.05359 5.06722 5.07426 5.09740 5.11304 5.13928 5.16564 5.17344 5.17811 5.18751 5.21905 5.22111 5.23380 5.24154 5.26076 5.26676 5.28097 5.28632 5.30870 5.32508 5.33150 5.34072 5.35374 5.36717 5.37556 5.39096 5.41146 5.41530 5.42818 5.44965 5.46062 5.46750 5.48065 5.52017 5.53227 5.55918 5.56840 5.57662 5.59260 5.60513 5.61237 5.63554 5.64273 5.65352 5.68214 5.72378 5.74067 5.75845 5.77284 5.78453 5.79120 5.79957 5.80903 5.83801 5.86981 6.90702 6.93637 6.94573 6.97849 6.98787 7.00888 7.02037 7.02798 7.03641 7.04103 7.07522 7.09431 7.09885 7.16192 14.34178 14.34652 14.34936 14.35063 14.37815 14.38434 14.38552 14.39567 14.40527 14.41233 14.41860 14.42492 14.42749 14.43689 14.45939 14.46527 14.47066 14.47335 14.49587 14.50011 14.51577 14.65310 14.65960 14.67031 14.67694 14.69363 14.70530 14.72268 15.02608 15.04520 15.05190 15.06018 15.07695 15.09121 15.11373 49.99078 49.99778 50.00630 50.02346 50.04310 50.06488 50.08078 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 -0.736887 0.471933 0.254727 0.257524 -0.603330 0.257671 -0.663023 0.337022 0.355048 0.325252 -0.668411 0.416058 -0.645242 0.230881 0.405232 -0.671607 0.257028 0.408775 -0.654160 0.310821 0.354688 -0.00000 -2.5985 -0.9035 2.4186 3.6631 -30.7579 -39.1966 -57.6925 -0.9151 3.8806 1.9880 11.7911 3.3524 -15.1435 -0.9151 3.8806 1.9880 -13.2455 -13.5721 -0.0550 -27.2406 -2.7874 15.0406 -4.1356 1.9178 21.1460 -5.7585 -522.3504 -399.2525 -439.5467 0.4117 60.2377 -17.8103 13.4916 13.7461 7.0809 -198.2443 -215.6622 -161.8824 2.8621 -0.5128 -0.0569 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF27 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3452314 RMSD=9.738e-09 Dipole=0.7273205,1.0712175,-0.6328032 Quadrupole=3.9965629,-9.8257103,5.8291473,-4.7285052,-4.0641137,-1.9388368 PG=C01 [X(H14O7)] 0 -0.7638397427 1.0847154395 -1.7020796508 0 -0.3891473446 1.4740928999 -0.8610763943 0 -1.2098402814 1.7955384147 -2.1718061138 0 3.1987171971 -0.3618793686 0.3762745533 0 0.1620727977 -1.8835502433 1.2834222689 0 -0.1517217713 -1.2989849081 1.987352441 0 -2.1021265457 -0.9045266412 -0.0718686553 0 -1.7897543648 -0.3382874723 -0.7968142406 0 0.9716052888 -1.4578304401 0.9535664833 0 -1.3480603648 -1.4889028143 0.1389006641 0 2.259987772 -0.257862681 0.1960444156 0 2.1385979995 -0.3370435924 -0.7792001371 0 1.4623517914 -0.3586456544 -2.3810428742 0 1.8937539248 -0.1256056384 -3.207207363 0 0.6329338247 0.1634167691 -2.3326854003 0 -1.4872138933 0.4120959344 2.1802041373 0 -2.1725503035 0.6632107845 2.8053566007 0 -1.9295621411 -0.0122427878 1.4011508393 0 0.332122779 1.8049286553 0.5971382183 0 1.1193583088 1.2336151148 0.6287878465 0 -0.2633774505 1.4693689432 1.2956651107