Gaussian 16 GINC-CIBELES17 LAMSABHI Optimization 6Agua-solo CONF22 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 18 18 30 30 204 (5D, 7F) 6-311+G(d,p) 48 48 C1[X(H12O6)] C1[X(H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 95.9964 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.7029,.7671,1.795;-1.3672,.1787,1.3409;-1.0448,.9708,2.6661;-.0949,1.8036,.4477;.0209,-.9842,-1.62;1.9878,.675,.4745;-2.2767,-.7242,.348;-1.746,-.6753,-.4939;1.4014,-1.9171,-1.0278;2.1721,-1.9712,-1.5939;-3.1511,-.403,.1227;1.6765,-1.3871,-.2513;-.7189,-.3525,-1.7431;-.342,.5112,-1.5233;.3723,2.0404,-.3751;.1939,2.9664,-.5407;1.9857,-.1415,.9853;1.1696,-.0697,1.5001; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212840/Gau-16254.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212840/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CONF22 #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 6Agua-solo CONF22 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (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 1 1 1 2 4 5 5 6 7 7 8 9 9 12 13 15 17 2 3 4 7 15 9 13 17 8 11 13 10 12 17 14 16 18 0.9969 0.9577 1.8053 1.6212 0.9754 1.7683 0.9806 0.9631 0.9964 0.9583 1.6491 0.9578 0.9795 1.7822 0.9677 0.9575 0.9676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 2 2 8 5 5 10 5 5 8 4 6 6 12 1 1 1 4 7 7 7 9 9 9 13 13 13 15 17 17 17 3 4 4 15 8 11 11 10 12 12 8 14 14 16 12 18 18 107.5769 102.9069 132.6002 158.4739 101.0284 117.976 105.7186 117.3928 101.5001 105.8482 104.4036 104.6349 104.1954 106.9441 102.9978 102.7768 105.9436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A18 A19 A20 A21 A22 A23 A24 A25 1 9 7 9 1 9 7 9 2 5 8 12 2 5 8 12 7 13 13 17 7 13 13 17 9 1 4 7 9 1 4 7 -1 -1 -1 -1 -2 -2 -2 -2 171.7633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 166.469 168.9294 173.3523 187.4461 176.9575 179.5556 190.4077 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 3 3 4 4 2 3 1 2 2 11 11 10 10 12 12 5 5 10 10 1 1 1 1 1 1 4 7 7 7 7 9 9 9 9 9 9 9 9 7 7 7 7 4 4 15 13 13 13 13 13 13 13 13 17 17 17 17 8 11 8 11 15 15 16 5 14 5 14 8 14 8 14 6 18 6 18 173.4301 61.0718 30.1991 -82.1592 -68.7664 162.0645 176.9134 80.4024 -27.8243 -158.3644 93.409 177.629 -76.2074 -69.6829 36.4807 -49.888 56.0866 70.4683 176.4428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 210 A 204 A 312 210 299.0528888313 18 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= 204 RedAO= T EigKep= 3.90D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 31 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00172 0.00302 0.00523 0.00570 0.00751 0.01052 0.01464 0.01584 0.01963 0.02275 0.02761 0.03236 0.03449 0.04256 0.04965 0.05585 0.06257 0.06465 0.06649 0.06847 0.07687 0.07920 0.08814 0.09020 0.11256 0.13077 0.13784 0.15785 0.16672 0.17694 0.20037 0.23689 0.46460 0.48482 0.50808 0.51720 0.53596 0.53627 0.54098 0.55711 0.55947 0.56152 0.56542 0.57253 0.99488 1.27394 3.20015 -1.06067520e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 1.87686 1.81631 3.46282 3.17444 1.84998 3.43001 1.85018 1.83109 1.87899 1.81532 3.19023 1.81528 1.85588 3.38287 1.83481 1.81667 1.83492 1.87448 1.81330 2.29962 2.67364 1.79570 2.24155 1.86661 2.29547 1.76235 1.86709 1.88891 1.83208 1.84388 1.87342 1.81591 1.78576 1.92475 2.91461 2.83175 2.93263 2.93447 3.28424 3.11022 3.09153 3.33650 3.02660 0.92091 0.51734 -1.58835 -1.27441 2.75150 -3.07180 1.47630 -0.44503 -2.44458 1.91727 2.88974 -1.50938 -1.27586 0.60821 -0.78404 1.07381 1.60640 -2.81894 0.00004 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00004 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00005 0.00004 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00005 -0.00003 -0.00005 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00050 0.00003 -0.00008 0.00083 -0.00010 -0.00004 -0.00015 -0.00002 0.00050 -0.00005 0.00000 -0.00055 -0.00004 -0.00002 0.00002 -0.00005 0.00028 0.00028 0.00029 -0.00013 -0.00022 0.00007 0.00025 -0.00021 0.00025 0.00061 0.00002 0.00062 -0.00004 -0.00004 0.00007 -0.00005 0.00006 -0.00040 -0.00035 0.00026 -0.00032 0.00027 0.00023 -0.00010 0.00076 0.00087 0.00006 0.00018 0.00104 0.00045 -0.00117 0.00007 -0.00040 -0.00039 -0.00087 -0.00011 0.00065 0.00023 0.00099 -0.00058 -0.00050 -0.00024 -0.00016 0.00005 0.00001 -0.00034 -0.00025 0.00003 -0.00036 0.00001 0.00000 0.00005 0.00001 -0.00041 0.00001 -0.00001 0.00023 0.00001 0.00001 0.00000 0.00002 -0.00007 0.00003 0.00002 -0.00012 -0.00018 -0.00003 0.00012 0.00004 -0.00005 -0.00002 0.00001 -0.00007 0.00002 0.00005 0.00002 -0.00011 0.00015 0.00025 0.00008 -0.00019 -0.00007 -0.00022 -0.00016 0.00000 -0.00011 0.00016 -0.00009 0.00019 -0.00004 -0.00002 -0.00020 -0.00004 -0.00000 -0.00031 -0.00028 -0.00003 -0.00007 -0.00001 -0.00005 -0.00036 -0.00037 -0.00023 -0.00024 0.00005 -0.00000 0.00017 -0.00022 -0.00005 0.00047 -0.00009 -0.00003 -0.00009 -0.00001 0.00009 -0.00004 -0.00001 -0.00032 -0.00003 -0.00001 0.00002 -0.00003 0.00021 0.00031 0.00032 -0.00025 -0.00040 0.00004 0.00037 -0.00017 0.00020 0.00059 0.00003 0.00055 -0.00002 0.00001 0.00008 -0.00015 0.00021 -0.00015 -0.00027 0.00007 -0.00039 0.00004 0.00007 -0.00010 0.00065 0.00103 -0.00002 0.00037 0.00100 0.00044 -0.00137 0.00004 -0.00041 -0.00070 -0.00115 -0.00014 0.00058 0.00022 0.00095 -0.00094 -0.00088 -0.00047 -0.00040 1.87691 1.81631 3.46298 3.17421 1.84993 3.43048 1.85010 1.83106 1.87890 1.81530 3.19032 1.81524 1.85587 3.38255 1.83478 1.81666 1.83494 1.87444 1.81351 2.29993 2.67396 1.79545 2.24115 1.86665 2.29584 1.76217 1.86730 1.88950 1.83211 1.84443 1.87340 1.81592 1.78584 1.92460 2.91482 2.83160 2.93236 2.93454 3.28386 3.11026 3.09160 3.33640 3.02725 0.92194 0.51732 -1.58799 -1.27342 2.75194 -3.07317 1.47634 -0.44543 -2.44529 1.91613 2.88960 -1.50879 -1.27564 0.60915 -0.78498 1.07293 1.60593 -2.81933 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000019 0.001275 0.000509 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.255233e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 4 5 5 6 7 7 8 9 9 12 13 15 17 2 3 4 7 15 9 13 17 8 11 13 10 12 17 14 16 18 0.9932 0.9611 1.8324 1.6798 0.979 1.8151 0.9791 0.969 0.9943 0.9606 1.6882 0.9606 0.9821 1.7901 0.9709 0.9613 0.971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 2 2 8 5 5 10 5 5 8 4 6 6 12 1 1 1 4 7 7 7 9 9 9 13 13 13 15 17 17 17 3 4 4 15 8 11 11 10 12 12 8 14 14 16 12 18 18 107.3997 103.8944 131.7585 153.1883 102.8861 128.4316 106.9486 131.5205 100.9751 106.9765 108.2268 104.9704 105.6465 107.3392 104.044 102.3165 110.28 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A18 A19 A20 A21 A22 A23 A24 1 9 7 9 1 9 7 2 5 8 12 2 5 8 7 13 13 17 7 13 13 9 1 4 7 9 1 4 -1 -1 -1 -1 -2 -2 -2 166.9949 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 162.2471 168.0274 168.1326 188.1733 178.2026 177.1318 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 3 3 4 4 2 3 1 2 2 11 11 10 10 12 12 5 5 10 1 1 1 1 1 1 4 7 7 7 7 9 9 9 9 9 9 9 7 7 7 7 4 4 15 13 13 13 13 13 13 13 13 17 17 17 8 11 8 11 15 15 16 5 14 5 14 8 14 8 14 6 18 6 173.4116 52.7643 29.6415 -91.0058 -73.0185 157.6496 -176.0011 84.5858 -25.4981 -140.0644 109.8517 165.5701 -86.4808 -73.1014 34.8477 -44.9223 61.5246 92.0399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0147958766 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.7029,.7671,1.795;-1.3672,.1787,1.3409;-1.0448,.9708,2.6661;-.0949,1.8036,.4477;.0209,-.9842,-1.62;1.9878,.675,.4745;-2.2767,-.7242,.348;-1.746,-.6753,-.4939;1.4014,-1.9171,-1.0278;2.1721,-1.9712,-1.5939;-3.1511,-.403,.1227;1.6765,-1.3871,-.2513;-.7189,-.3525,-1.7431;-.342,.5112,-1.5233;.3723,2.0404,-.3751;.1939,2.9664,-.5407;1.9857,-.1415,.9853;1.1696,-.0697,1.5001; 0.000000 0.996857 0.000000 0.957725 1.577208 0.000000 1.805284 2.248717 2.552820 0.000000 3.905542 3.470758 4.829984 3.472857 0.000000 2.998657 3.500410 3.753296 2.369021 3.317940 0.000000 2.606700 1.621239 3.124831 3.340657 3.036402 4.489996 0.000000 2.899582 2.058943 3.631384 3.123692 2.117931 4.086869 0.996392 0.000000 4.427272 4.203311 5.288534 4.273075 1.768253 3.052758 4.104181 3.425404 0.000000 5.220002 5.075596 6.095215 4.853509 2.366987 3.363688 5.011810 4.270995 0.957824 0.000000 3.187316 2.237055 3.576625 3.783438 3.665575 5.262474 0.958312 1.558372 4.933672 5.808838 0.000000 3.806522 3.775050 4.634317 3.715808 2.185573 2.208159 4.053000 3.504194 0.979488 1.545715 4.941049 0.000000 3.711003 3.195814 4.614981 3.136476 0.980596 3.646882 2.633896 1.649105 2.730440 3.316733 3.065797 3.005646 0.000000 3.347596 3.060219 4.272671 2.369786 1.541903 3.073431 2.961585 2.106804 3.030115 3.533895 3.381693 3.048942 0.967677 0.000000 2.736170 3.071886 3.521507 0.975411 3.289600 2.279487 3.896576 3.446190 4.140804 4.562614 4.316477 3.669339 2.964437 2.041262 0.000000 3.331167 3.707964 3.974945 1.553246 4.099076 3.082099 4.529323 4.126448 5.054055 5.422400 4.793953 4.608151 3.646115 2.698256 0.957484 0.000000 2.951207 3.386851 3.639549 2.898492 3.370198 0.963057 4.349032 4.049527 2.747082 3.167753 5.215226 1.782246 3.847518 3.483826 3.035496 3.898465 0.000000 2.072051 2.553872 2.710324 2.493147 3.448327 1.508593 3.692281 3.583791 3.139516 3.767413 4.547104 2.249446 3.763587 3.429743 2.933363 3.786139 0.967582 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.647,-.9734,-.804;-1.7087,.019,-.8755;-2.3661,-1.3454,-1.3156;-1.1025,-1.222,.8992;1.1321,1.4134,.55;1.0471,-1.8794,.1514;-1.5962,1.6325,-.7646;-.8586,1.7271,-.1014;2.4084,.7756,-.4945;3.2698,.6327,-.1007;-2.3402,2.1107,-.3954;2.0602,-.115,-.7067;.3073,1.5755,1.055;.1108,.7288,1.4805;-.5101,-1.2061,1.6739;-1.014,-1.5378,2.4174;1.2173,-1.6838,-.7761;.333,-1.4954,-1.1208; 1.6449539 1.4418469 1.1520810 -19.14222 -19.14124 -19.13003 -19.12632 -19.12162 -19.11157 -1.04122 -1.02830 -1.02542 -1.01828 -1.00939 -0.99536 -0.57023 -0.55471 -0.53796 -0.53690 -0.53545 -0.52351 -0.44243 -0.42842 -0.41044 -0.39786 -0.39440 -0.36991 -0.34325 -0.33838 -0.32726 -0.32517 -0.31448 -0.30993 -0.00620 0.03188 0.03712 0.04664 0.07708 0.09719 0.10655 0.10876 0.12001 0.13664 0.14498 0.15793 0.16462 0.16556 0.17067 0.18101 0.19399 0.20149 0.20638 0.21247 0.22691 0.23257 0.23935 0.24814 0.25270 0.26221 0.27740 0.28562 0.30005 0.30261 0.31504 0.34339 0.37216 0.41449 0.43368 0.44882 0.49373 0.50521 0.50972 0.51930 0.53553 0.54235 0.56460 0.57050 0.58917 0.61787 0.62335 0.64151 0.91083 0.92985 0.94067 0.96031 0.96435 0.98612 0.99358 0.99883 1.01054 1.02042 1.02984 1.04453 1.05107 1.06159 1.08263 1.09078 1.09568 1.11851 1.21267 1.22774 1.25294 1.25921 1.28100 1.29284 1.31538 1.33171 1.34582 1.36548 1.37567 1.40069 1.41921 1.44053 1.45553 1.46384 1.50310 1.55433 1.57060 1.59869 1.60346 1.61529 1.65649 1.68398 1.71660 1.72165 1.76627 1.79177 1.81219 1.83051 2.01481 2.02144 2.02845 2.04114 2.05755 2.15034 2.18044 2.28755 2.29638 2.32643 2.36010 2.41208 2.45651 2.46119 2.53025 2.54267 2.60800 2.64166 2.66936 2.69878 2.73413 2.75673 2.76336 2.82268 3.06063 3.08471 3.08941 3.09727 3.12419 3.12756 3.13373 3.14009 3.15808 3.17304 3.18339 3.20773 3.28967 3.30499 3.31738 3.32298 3.36350 3.37910 3.65495 3.68573 3.69002 3.71256 3.72540 3.76967 3.88825 3.89464 3.90369 3.92142 3.93050 3.93477 4.96459 4.97225 4.98470 4.99038 5.01103 5.04815 5.35854 5.36819 5.38613 5.42276 5.45339 5.46336 5.63152 5.64875 5.65718 5.67540 5.69276 5.70850 49.85883 49.88361 49.88892 49.90933 49.92884 49.95574 1-A. -3.0576 -2.1311 1.7543 4.1192 -27.2646 -44.3893 -40.6467 1.6547 2.6599 -2.0721 10.1690 -6.9557 -3.2132 1.6547 2.6599 -2.0721 -3.4429 -3.3156 11.5515 -22.2763 3.3403 6.4496 -15.1242 -17.9960 6.0703 -3.9008 -403.6141 -502.5506 -250.8403 4.2598 45.4347 -0.9043 -21.7984 -13.3688 -20.5809 -151.6402 -137.4699 -136.8693 9.1422 6.2999 24.8372 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.705,.7759,1.8552;-1.3976,.2078,1.4264;-1.0052,.9712,2.7472;-.1241,1.8615,.498;.0476,-.9255,-1.6962;1.8369,.7452,.3807;-2.2878,-.7311,.355;-1.7734,-.6491,-.492;1.4507,-1.9088,-1.0972;2.244,-2.2218,-1.5395;-3.2178,-.6566,.1262;1.7437,-1.3691,-.3308;-.6923,-.2856,-1.7366;-.2978,.5693,-1.4994;.3659,2.0378,-.331;.2982,2.9801,-.5089;1.9177,-.0737,.8924;1.1318,-.0406,1.4616; 0.000000 0.993190 0.000000 0.961148 1.575167 0.000000 1.832443 2.284369 2.574415 0.000000 4.009164 3.622604 4.944554 3.551255 0.000000 2.938767 3.441591 3.705232 2.259587 3.210335 0.000000 2.650885 1.679840 3.203942 3.379900 3.114336 4.381043 0.000000 2.946436 2.134368 3.702330 3.162812 2.200584 3.967387 0.994317 0.000000 4.535625 4.354530 5.394912 4.386437 1.815084 3.062259 4.180014 3.514037 0.000000 5.404305 5.287772 6.255172 5.141287 2.555166 3.557509 5.133027 4.439591 0.960602 0.000000 3.369867 2.398070 3.796680 4.006237 3.749122 5.251665 0.960624 1.571100 4.985962 5.920714 0.000000 3.921238 3.929708 4.744191 3.822701 2.222108 2.232790 4.138906 3.593701 0.982088 1.561461 5.033200 0.000000 3.745391 3.277989 4.667032 3.150612 0.979075 3.455782 2.668112 1.688198 2.763415 3.522691 3.159994 3.014046 0.000000 3.385553 3.146507 4.323795 2.385316 1.546753 2.850051 3.014976 2.162613 3.059485 3.775220 3.559739 3.048101 0.970940 0.000000 2.741956 3.089805 3.534443 0.978968 3.278134 2.083583 3.896070 3.438279 4.164163 4.809563 4.506805 3.675007 2.914375 1.990522 0.000000 3.384353 3.782420 4.041875 1.563174 4.089738 2.855499 4.605096 4.178857 5.057306 5.648683 5.098148 4.586613 3.626690 2.673605 0.961339 0.000000 2.920163 3.369843 3.615971 2.840724 3.305030 0.968973 4.290359 3.983938 2.746681 3.261083 5.224947 1.790135 3.710574 3.323014 2.891910 3.729884 0.000000 2.048249 2.541840 2.691258 2.474683 3.454013 1.511006 3.659931 3.553462 3.184307 3.873155 4.591495 2.313520 3.689990 3.344185 2.849537 3.701713 0.970996 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.7792,-.8285,-.8257;-1.8054,.1638,-.8578;-2.521,-1.1525,-1.3439;-1.2292,-1.1992,.8825;1.2982,1.2836,.638;.8029,-1.8487,.1378;-1.4885,1.8007,-.6527;-.7457,1.8017,.0083;2.5142,.6028,-.525;3.4583,.4471,-.4405;-2.0955,2.4984,-.3929;2.0998,-.2599,-.745;.4661,1.445,1.1282;.2272,.5836,1.5072;-.5585,-1.2432,1.5942;-.979,-1.6449,2.3597;1.0134,-1.6818,-.7932;.1492,-1.4329,-1.1595; 1.6731807 1.4225858 1.1406578 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 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= 204 RedAO= T EigKep= 4.46D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 -1.20293974e+00 -8.38453748e-01 6.90176898e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.004739970 0.000007630 -0.002150730 -0.001631806 -0.000552014 0.000940299 -0.000917492 0.000741515 0.003153533 -0.001609815 0.000406110 0.003597817 0.001416488 -0.000999795 -0.000944635 -0.000091856 0.004449200 -0.001984190 0.000770427 -0.001100528 0.001287232 -0.000743400 -0.000175773 -0.001518785 -0.003464579 -0.000711776 -0.000807287 0.003317719 -0.001493441 -0.001938812 -0.003716708 -0.000108383 -0.000765322 0.002139206 0.000737811 0.002130556 -0.001735670 -0.001064696 0.000108325 0.001967649 0.003518107 -0.000120360 0.002179332 -0.005317098 -0.002467296 -0.000248802 0.003696531 -0.000767656 0.000952992 -0.003345179 -0.000581279 -0.003323656 0.001311780 0.002828590 0.005317098 0.002165608 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.843429476508 -458.843431019256 -0.000001542748 -458.843430965842 0.000000053414 -458.843431090858 -0.000000125016 -458.843431090990 -0.000000000132 -458.843431091207 -0.000000000217 -458.843431091205 0.000000000002 -458.843431091 7 4.573758315969e+02 -1.682815614098e+03 4.679839195247e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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) PT6111.900S Fri Sep 30 02:13:20 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.766045 0.424159 0.307248 0.361519 0.393908 0.281904 -0.681332 0.406320 -0.684672 0.270447 0.267800 0.397223 -0.680699 0.331976 -0.677753 0.300074 -0.573717 0.321641 -0.00000 -19.14685 -19.14379 -19.12322 -19.12148 -19.11614 -19.10769 -1.04135 -1.02856 -1.01568 -1.01278 -1.00194 -0.99048 -0.57096 -0.55630 -0.53491 -0.53336 -0.52642 -0.51767 -0.43969 -0.42996 -0.40709 -0.39188 -0.38942 -0.36124 -0.34374 -0.34097 -0.32178 -0.31878 -0.31043 -0.30587 -0.00472 0.03140 0.03936 0.04768 0.08276 0.09627 0.10922 0.11138 0.11781 0.13500 0.14860 0.16008 0.16724 0.17075 0.17271 0.18198 0.19359 0.20997 0.21435 0.21678 0.22159 0.23603 0.24013 0.24996 0.25325 0.26433 0.27185 0.28602 0.28838 0.29729 0.31820 0.32796 0.36758 0.41958 0.42536 0.45042 0.49950 0.50722 0.51535 0.51759 0.53103 0.54372 0.56942 0.58507 0.58989 0.60804 0.62778 0.63786 0.89802 0.92752 0.94947 0.96436 0.96618 0.98379 0.99412 1.00598 1.01203 1.01780 1.03079 1.03722 1.05083 1.05514 1.08527 1.09016 1.09873 1.12287 1.21217 1.23539 1.25624 1.26804 1.28717 1.30099 1.31712 1.32575 1.35536 1.37663 1.38063 1.38874 1.40043 1.43955 1.46272 1.47937 1.50307 1.54752 1.57116 1.59274 1.60487 1.61225 1.65265 1.67541 1.72617 1.75195 1.77630 1.79809 1.82594 1.84144 2.01084 2.02391 2.02870 2.03663 2.09243 2.16122 2.20494 2.26629 2.30667 2.31801 2.33299 2.39401 2.45044 2.45356 2.46522 2.46966 2.58577 2.62535 2.65191 2.69255 2.73634 2.75712 2.76912 2.80581 3.05280 3.07812 3.09316 3.10749 3.11377 3.12938 3.13434 3.13728 3.15281 3.18253 3.18836 3.21505 3.29150 3.30677 3.31260 3.32628 3.35795 3.39128 3.67096 3.67727 3.69516 3.70501 3.73465 3.76281 3.88343 3.89736 3.90192 3.91494 3.93038 3.94280 4.95668 4.97712 4.97818 4.98460 5.00918 5.05289 5.35926 5.37004 5.38733 5.42684 5.43987 5.46033 5.61861 5.63220 5.64627 5.66847 5.67671 5.69778 49.85917 49.88162 49.88454 49.91188 49.92026 49.95210 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.747070 0.413265 0.308659 0.352049 0.373991 0.290578 -0.680139 0.390945 -0.684416 0.279024 0.275839 0.388881 -0.657896 0.331264 -0.681153 0.308410 -0.581818 0.319586 -0.00000 -1.20314656e+00 -7.00035735e-01 4.96974750e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0581 -1.7793 1.2632 3.7568 -26.3678 -41.9649 -39.8477 0.6439 1.3776 -3.6071 9.6924 -5.9048 -3.7876 0.6439 1.3776 -3.6071 6.4887 8.0293 10.5652 -25.7768 0.9079 -4.7030 -15.4140 -18.8644 7.7931 -3.2065 -387.9633 -466.9499 -247.5903 5.0253 22.5808 -18.1850 -28.5080 -9.1597 -26.9318 -148.1605 -133.3104 -131.3522 4.5541 3.7321 21.4044 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8434311 2.764E-9 1.457E-5 1.125073,0.6550114,-1.7800844,-2.5173493,-5.9686915,1.9081245 C01 [X(H12O6)] -0.4259342 1.3098068 0.5362664 0.000023344 0.000036427 -0.000000118 -0.000018786 -0.000018385 -0.000024725 -0.000004799 -0.000008515 0.000002238 0.000017110 -0.000012801 0.000002643 -0.000019096 0.000026113 -0.000001858 0.000004669 -0.000006722 0.000010304 0.000001978 -0.000008792 -0.000011118 0.000003052 -0.000000255 -0.000001649 0.000033091 -0.000003385 -0.000007277 -0.000009469 -0.000000323 0.000010267 0.000007080 0.000009175 0.000006065 -0.000022218 -0.000007625 -0.000012373 0.000013030 -0.000021227 0.000042500 -0.000005598 -0.000002451 -0.000018067 -0.000005447 0.000012077 0.000011947 -0.000002474 -0.000007439 -0.000003044 -0.000003746 0.000023452 -0.000008590 -0.000011721 -0.000009323 0.000002856 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.705,.7759,1.8552;-1.3976,.2078,1.4264;-1.0052,.9712,2.7472;-.1241,1.8615,.498;.0476,-.9255,-1.6962;1.8369,.7452,.3807;-2.2878,-.7311,.355;-1.7734,-.6491,-.492;1.4507,-1.9088,-1.0972;2.244,-2.2218,-1.5395;-3.2178,-.6566,.1262;1.7437,-1.3691,-.3308;-.6923,-.2856,-1.7366;-.2978,.5693,-1.4994;.3659,2.0378,-.331;.2982,2.9801,-.5089;1.9177,-.0737,.8924;1.1318,-.0406,1.4616; Gaussian 16 GINC-CIBELES17 LAMSABHI Optimization 6Agua-solo CONF22 gas EM64L-G16RevC.01 48 C1[X(H12O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.705,.7759,1.8552;-1.3976,.2078,1.4264;-1.0052,.9712,2.7472;-.1241,1.8615,.498;.0476,-.9255,-1.6962;1.8369,.7452,.3807;-2.2878,-.7311,.355;-1.7734,-.6491,-.492;1.4507,-1.9088,-1.0972;2.244,-2.2218,-1.5395;-3.2178,-.6566,.1262;1.7437,-1.3691,-.3308;-.6923,-.2856,-1.7366;-.2978,.5693,-1.4994;.3659,2.0378,-.331;.2982,2.9801,-.5089;1.9177,-.0737,.8924;1.1318,-.0406,1.4616; Optimization 6Agua-solo CONF22 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CONF22/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 4 5 5 6 7 7 8 9 9 12 13 15 17 2 3 4 7 15 9 13 17 8 11 13 10 12 17 14 16 18 0.9932 0.9611 1.8324 1.6798 0.979 1.8151 0.9791 0.969 0.9943 0.9606 1.6882 0.9606 0.9821 1.7901 0.9709 0.9613 0.971 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 2 2 8 5 5 10 5 5 8 4 6 6 12 1 1 1 4 7 7 7 9 9 9 13 13 13 15 17 17 17 3 4 4 15 8 11 11 10 12 12 8 14 14 16 12 18 18 107.3997 103.8944 131.7585 153.1883 102.8861 128.4316 106.9486 131.5205 100.9751 106.9765 108.2268 104.9704 105.6465 107.3392 104.044 102.3165 110.28 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A18 A19 A20 A21 A22 A23 A24 A25 1 9 7 9 1 9 7 9 2 5 8 12 2 5 8 12 7 13 13 17 7 13 13 17 9 1 4 7 9 1 4 7 -1 -1 -1 -1 -2 -2 -2 -2 166.9949 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 162.2471 168.0274 168.1326 188.1733 178.2026 177.1318 191.1672 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 3 3 4 4 2 3 1 2 2 11 11 10 10 12 12 5 5 10 10 1 1 1 1 1 1 4 7 7 7 7 9 9 9 9 9 9 9 9 7 7 7 7 4 4 15 13 13 13 13 13 13 13 13 17 17 17 17 8 11 8 11 15 15 16 5 14 5 14 8 14 8 14 6 18 6 18 173.4116 52.7643 29.6415 -91.0058 -73.0185 157.6496 -176.0011 84.5858 -25.4981 -140.0644 109.8517 165.5701 -86.4808 -73.1014 34.8477 -44.9223 61.5246 92.0399 -161.5131 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00086 0.00089 0.00188 0.00273 0.00338 0.00484 0.00546 0.00772 0.01010 0.01158 0.01224 0.01390 0.01465 0.01756 0.01909 0.02020 0.02065 0.02233 0.02502 0.02557 0.02874 0.03047 0.03239 0.03832 0.05895 0.06648 0.07001 0.07638 0.08787 0.09690 0.11503 0.14150 0.16046 0.41195 0.42662 0.46756 0.47239 0.47709 0.49367 0.49956 0.50983 0.54014 0.54347 0.54454 0.54471 0.57568 1.03591 1.68324 Angle between quadratic step and forces= 78.69 degrees. 1 2 3 0.00127645 0.00000710 0.00000000 0.00000303 0.00000110 0.00000110 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 1.87686 1.81631 3.46282 3.17444 1.84998 3.43001 1.85018 1.83109 1.87899 1.81532 3.19023 1.81528 1.85588 3.38287 1.83481 1.81667 1.83492 1.87448 1.81330 2.29962 2.67364 1.79570 2.24155 1.86661 2.29547 1.76235 1.86709 1.88891 1.83208 1.84388 1.87342 1.81591 1.78576 1.92475 2.91461 2.83175 2.93263 2.93447 3.28424 3.11022 3.09153 3.33650 3.02660 0.92091 0.51734 -1.58835 -1.27441 2.75150 -3.07180 1.47630 -0.44503 -2.44458 1.91727 2.88974 -1.50938 -1.27586 0.60821 -0.78404 1.07381 1.60640 -2.81894 0.00004 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00004 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00005 0.00004 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00005 -0.00003 -0.00005 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 0.00000 -0.00103 -0.00098 0.00000 0.00025 -0.00009 -0.00005 0.00005 0.00001 -0.00095 -0.00004 -0.00005 0.00027 -0.00002 -0.00002 0.00004 -0.00003 0.00064 0.00117 0.00044 -0.00122 -0.00257 -0.00017 0.00189 -0.00097 0.00008 0.00123 0.00014 0.00107 0.00002 0.00046 0.00008 0.00006 0.00068 -0.00044 -0.00011 0.00044 -0.00083 0.00037 0.00052 0.00013 0.00243 0.00570 0.00009 0.00336 0.00242 0.00037 -0.00301 0.00090 -0.00017 -0.00344 -0.00451 0.00028 0.00171 0.00053 0.00195 -0.00200 -0.00167 -0.00028 0.00005 0.00021 0.00000 -0.00103 -0.00098 0.00000 0.00025 -0.00009 -0.00005 0.00005 0.00001 -0.00095 -0.00004 -0.00005 0.00027 -0.00002 -0.00002 0.00004 -0.00003 0.00063 0.00117 0.00044 -0.00122 -0.00257 -0.00017 0.00189 -0.00097 0.00008 0.00123 0.00014 0.00107 0.00002 0.00046 0.00008 0.00006 0.00068 -0.00044 -0.00011 0.00044 -0.00083 0.00037 0.00052 0.00013 0.00243 0.00569 0.00009 0.00336 0.00242 0.00037 -0.00301 0.00090 -0.00017 -0.00344 -0.00451 0.00028 0.00171 0.00053 0.00195 -0.00200 -0.00167 -0.00028 0.00005 1.87707 1.81631 3.46179 3.17346 1.84998 3.43026 1.85009 1.83104 1.87904 1.81533 3.18928 1.81524 1.85583 3.38314 1.83480 1.81665 1.83495 1.87445 1.81393 2.30079 2.67408 1.79448 2.23898 1.86643 2.29736 1.76138 1.86717 1.89014 1.83222 1.84495 1.87344 1.81637 1.78584 1.92481 2.91529 2.83131 2.93252 2.93490 3.28341 3.11059 3.09206 3.33663 3.02903 0.92660 0.51743 -1.58499 -1.27200 2.75187 -3.07481 1.47721 -0.44519 -2.44803 1.91276 2.89003 -1.50767 -1.27533 0.61016 -0.78604 1.07214 1.60612 -2.81889 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000019 0.005380 0.001277 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.707763e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 298.6271027960 18 18 18 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) -0.0146709111 0.000000 0.993190 0.000000 0.961148 1.575167 0.000000 1.832443 2.284369 2.574415 0.000000 4.009164 3.622604 4.944554 3.551255 0.000000 2.938767 3.441591 3.705232 2.259587 3.210335 0.000000 2.650885 1.679840 3.203942 3.379900 3.114336 4.381043 0.000000 2.946436 2.134368 3.702330 3.162812 2.200584 3.967387 0.994317 0.000000 4.535625 4.354530 5.394912 4.386437 1.815084 3.062259 4.180014 3.514037 0.000000 5.404305 5.287772 6.255172 5.141287 2.555166 3.557509 5.133027 4.439591 0.960602 0.000000 3.369867 2.398070 3.796680 4.006237 3.749122 5.251665 0.960624 1.571100 4.985962 5.920714 0.000000 3.921238 3.929708 4.744191 3.822701 2.222108 2.232790 4.138906 3.593701 0.982088 1.561461 5.033200 0.000000 3.745391 3.277989 4.667032 3.150612 0.979075 3.455782 2.668112 1.688198 2.763415 3.522691 3.159994 3.014046 0.000000 3.385553 3.146507 4.323795 2.385316 1.546753 2.850051 3.014976 2.162613 3.059485 3.775220 3.559739 3.048101 0.970940 0.000000 2.741956 3.089805 3.534443 0.978968 3.278134 2.083583 3.896070 3.438279 4.164163 4.809563 4.506805 3.675007 2.914375 1.990522 0.000000 3.384353 3.782420 4.041875 1.563174 4.089738 2.855499 4.605096 4.178857 5.057306 5.648683 5.098148 4.586613 3.626690 2.673605 0.961339 0.000000 2.920163 3.369843 3.615971 2.840724 3.305030 0.968973 4.290359 3.983938 2.746681 3.261083 5.224947 1.790135 3.710574 3.323014 2.891910 3.729884 0.000000 2.048249 2.541840 2.691258 2.474683 3.454013 1.511006 3.659931 3.553462 3.184307 3.873155 4.591495 2.313520 3.689990 3.344185 2.849537 3.701713 0.970996 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.7792,-.8285,-.8257;-1.8054,.1638,-.8578;-2.521,-1.1525,-1.3439;-1.2292,-1.1992,.8825;1.2982,1.2836,.638;.8029,-1.8487,.1378;-1.4885,1.8007,-.6527;-.7457,1.8017,.0083;2.5142,.6028,-.525;3.4583,.4471,-.4405;-2.0955,2.4984,-.3929;2.0998,-.2599,-.745;.4661,1.445,1.1282;.2272,.5836,1.5072;-.5585,-1.2432,1.5942;-.979,-1.6449,2.3597;1.0134,-1.6818,-.7932;.1492,-1.4329,-1.1595; 1.6731807 1.4225858 1.1406578 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= 204 RedAO= T EigKep= 4.46D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.843431091213 -458.843431091 1 4.573758284624e+02 -1.682815617621e+03 4.679839261821e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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. 5463 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929590. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.16D-15 1.75D-09 XBig12= 2.60D+01 1.37D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.16D-15 1.75D-09 XBig12= 1.15D+00 1.86D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 1.14D-02 1.30D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 3.44D-05 7.02D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 6.49D-08 2.77D-05. 28 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 4.72D-11 7.32D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 3.32D-14 2.51D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 301 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 55.190 0.652 52.562 0.492 -0.328 49.728 63.447 0.535 60.167 1.171 -0.722 59.379 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1397.100S Fri Sep 30 02:16:30 2022 -19.14685 -19.14379 -19.12322 -19.12148 -19.11614 -19.10769 -1.04135 -1.02856 -1.01568 -1.01278 -1.00194 -0.99048 -0.57096 -0.55630 -0.53491 -0.53336 -0.52642 -0.51767 -0.43969 -0.42996 -0.40709 -0.39188 -0.38942 -0.36124 -0.34374 -0.34097 -0.32178 -0.31878 -0.31043 -0.30587 -0.00472 0.03140 0.03936 0.04768 0.08276 0.09627 0.10922 0.11138 0.11781 0.13500 0.14860 0.16008 0.16724 0.17075 0.17271 0.18198 0.19359 0.20997 0.21435 0.21678 0.22159 0.23603 0.24013 0.24996 0.25325 0.26433 0.27185 0.28602 0.28838 0.29729 0.31820 0.32796 0.36758 0.41958 0.42536 0.45042 0.49950 0.50722 0.51535 0.51759 0.53103 0.54372 0.56942 0.58507 0.58989 0.60804 0.62778 0.63786 0.89802 0.92752 0.94947 0.96436 0.96618 0.98379 0.99412 1.00598 1.01203 1.01780 1.03079 1.03722 1.05083 1.05514 1.08527 1.09016 1.09873 1.12287 1.21217 1.23539 1.25624 1.26804 1.28717 1.30099 1.31712 1.32575 1.35536 1.37663 1.38063 1.38874 1.40043 1.43955 1.46272 1.47937 1.50307 1.54752 1.57116 1.59274 1.60487 1.61225 1.65265 1.67541 1.72617 1.75195 1.77630 1.79809 1.82594 1.84144 2.01084 2.02391 2.02870 2.03663 2.09243 2.16122 2.20494 2.26629 2.30667 2.31801 2.33299 2.39401 2.45044 2.45356 2.46522 2.46966 2.58577 2.62535 2.65191 2.69255 2.73634 2.75712 2.76912 2.80581 3.05280 3.07812 3.09316 3.10749 3.11377 3.12938 3.13434 3.13728 3.15281 3.18253 3.18836 3.21505 3.29150 3.30677 3.31260 3.32628 3.35795 3.39128 3.67096 3.67727 3.69516 3.70501 3.73465 3.76281 3.88343 3.89736 3.90192 3.91494 3.93038 3.94280 4.95668 4.97712 4.97818 4.98460 5.00918 5.05289 5.35926 5.37004 5.38733 5.42684 5.43987 5.46033 5.61862 5.63220 5.64627 5.66847 5.67671 5.69778 49.85917 49.88162 49.88454 49.91188 49.92026 49.95210 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.747070 0.413265 0.308659 0.352049 0.373991 0.290578 -0.680139 0.390945 -0.684416 0.279024 0.275839 0.388881 -0.657896 0.331264 -0.681153 0.308410 -0.581818 0.319586 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.025146 -0.013354 -0.016511 0.047359 -0.020694 0.028346 -0.00000 -1.20314644e+00 -7.00035910e-01 4.96974742e-01 5.51898516e+01 6.51866526e-01 5.25622864e+01 4.92341573e-01 -3.28125596e-01 4.97282059e+01 -6.9961 -3.9851 -0.0005 0.0012 0.0014 2.6126 54.0402 59.7433 78.3919 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.0373 59.7422 78.3918 87.7693 114.8199 154.2344 186.1366 200.2178 213.3051 230.0743 234.2798 247.1714 266.6728 281.3342 300.6110 305.6672 386.0698 405.7842 452.8317 490.9894 497.7464 547.5921 612.4837 643.4695 683.7717 756.4366 836.2438 884.8875 892.7210 1023.4285 1625.1290 1640.1696 1651.3431 1684.0117 1704.6039 1712.3338 3203.8588 3310.1021 3466.9812 3543.0626 3560.1747 3709.1703 3714.3177 3771.0846 3887.8922 3889.9611 3893.2660 3895.3977 4.8381 5.1444 6.6951 7.5094 4.3762 4.3935 5.5637 1.1472 3.5267 3.5887 1.3351 2.1140 2.1548 3.6993 4.3807 1.2978 1.0450 1.0795 1.0485 1.0386 1.0902 1.0561 1.0706 1.0612 1.0640 1.0644 1.0612 1.0523 1.0457 1.0475 1.0762 1.0751 1.0736 1.0738 1.0675 1.0709 1.0682 1.0647 1.0630 1.0612 1.0587 1.0567 1.0627 1.0770 1.0673 1.0684 1.0665 1.0681 0.0083 0.0108 0.0242 0.0341 0.0340 0.0616 0.1136 0.0271 0.0945 0.1119 0.0432 0.0761 0.0903 0.1725 0.2332 0.0714 0.0918 0.1047 0.1267 0.1475 0.1591 0.1866 0.2366 0.2589 0.2931 0.3588 0.4372 0.4855 0.4910 0.6464 1.6746 1.7040 1.7249 1.7942 1.8275 1.8500 6.4601 6.8730 7.5279 7.8492 7.9062 8.5652 8.6383 9.0238 9.5052 9.5251 9.5249 9.5493 0.2465 5.4791 0.2093 1.8974 1.8277 1.6787 8.1767 63.2652 8.9748 29.2842 113.9080 44.9838 18.0974 28.6276 25.5205 97.7753 63.8634 10.1760 25.8583 60.3994 194.9595 4.5344 132.7646 110.2741 183.1370 381.6170 173.9888 51.4717 103.6269 128.2830 136.0720 110.7553 48.1086 21.1084 29.8772 115.0551 778.2861 1204.2422 619.6685 461.2452 556.1909 183.1794 387.6788 258.7502 81.9386 66.7438 63.1110 64.8323 0.21 0.06 -0.17 0.10 0.06 -0.06 0.29 0.04 -0.28 -0.01 0.05 -0.08 -0.01 -0.01 -0.12 0.07 -0.13 0.14 -0.19 0.09 0.21 -0.11 0.08 0.11 -0.04 -0.06 -0.13 -0.02 0.05 -0.16 -0.30 -0.10 0.46 0.03 -0.13 0.01 0.03 0.01 -0.05 0.03 0.02 -0.05 -0.09 0.06 -0.00 -0.20 0.15 -0.02 0.09 -0.16 0.14 0.11 -0.10 0.13 -0.10 0.00 0.05 -0.17 0.00 0.07 -0.10 -0.04 0.09 0.03 0.01 -0.02 0.04 0.03 -0.13 -0.05 0.07 -0.07 -0.26 0.03 0.06 -0.14 0.03 -0.07 0.28 -0.14 0.19 0.23 -0.30 0.48 -0.26 -0.04 0.24 0.19 -0.07 0.10 -0.01 0.03 -0.21 0.01 0.05 -0.16 0.07 0.03 -0.06 0.14 0.01 -0.04 0.01 0.05 -0.06 0.05 0.09 -0.11 0.12 0.11 0.08 0.09 0.11 0.02 0.06 0.08 0.18 0.25 0.04 0.00 -0.18 0.09 0.04 0.05 -0.23 -0.13 -0.03 0.16 -0.10 -0.10 0.17 -0.03 -0.22 -0.13 0.16 -0.20 -0.04 0.10 -0.09 0.13 -0.15 -0.14 -0.15 0.08 -0.17 0.14 0.04 -0.14 0.15 0.08 0.28 -0.03 -0.03 0.31 -0.10 -0.05 0.02 -0.26 -0.15 0.03 -0.16 -0.10 -0.03 -0.19 -0.18 -0.00 -0.19 -0.09 -0.13 -0.13 -0.07 0.02 0.16 -0.10 0.09 0.17 0.13 -0.09 0.06 -0.16 0.04 -0.24 0.18 0.06 -0.09 0.15 -0.06 -0.08 0.11 -0.06 -0.16 0.01 0.05 -0.18 0.03 -0.13 -0.01 -0.02 0.13 0.24 0.17 0.08 0.25 0.15 0.02 0.31 -0.08 0.07 0.25 -0.09 -0.09 -0.04 -0.18 -0.10 -0.13 -0.22 0.24 -0.01 -0.01 0.14 -0.01 -0.01 0.39 -0.09 -0.18 0.03 -0.01 0.20 -0.03 -0.07 0.01 0.17 -0.18 -0.20 -0.02 -0.02 -0.04 -0.02 -0.03 -0.03 0.02 -0.04 0.03 0.01 -0.14 0.04 -0.09 -0.11 0.05 -0.06 0.03 -0.09 -0.05 -0.09 -0.04 -0.04 -0.08 -0.00 -0.04 0.04 0.25 -0.16 0.25 0.30 -0.15 0.12 -0.21 -0.28 0.26 0.16 -0.06 0.02 0.11 -0.05 0.02 0.05 -0.16 -0.00 0.26 -0.01 0.18 -0.08 -0.08 -0.13 0.09 0.18 -0.14 -0.13 0.01 0.01 0.01 -0.02 -0.06 0.05 0.06 0.07 -0.01 0.08 0.19 -0.06 0.05 0.05 -0.00 0.17 0.04 -0.07 -0.11 -0.22 0.05 -0.15 -0.28 -0.08 -0.07 0.25 -0.01 -0.18 0.49 0.05 0.18 -0.14 -0.13 0.18 -0.13 -0.13 0.01 0.03 -0.13 -0.02 0.03 -0.12 0.04 0.00 -0.14 0.15 0.12 0.01 -0.07 -0.14 0.05 -0.16 0.27 0.22 0.01 -0.02 0.00 -0.02 -0.12 0.04 -0.05 -0.06 0.00 -0.05 -0.11 -0.09 0.03 -0.02 0.04 -0.12 -0.04 0.04 -0.11 -0.26 0.02 -0.07 -0.31 -0.07 0.28 0.18 -0.11 0.46 0.15 -0.02 -0.15 0.13 0.20 -0.14 0.08 0.14 0.02 -0.00 -0.01 0.00 -0.00 -0.00 -0.02 -0.00 0.05 0.01 0.02 -0.00 -0.06 -0.07 -0.12 -0.05 -0.01 0.00 0.01 -0.01 0.03 -0.02 0.02 0.07 -0.01 0.05 -0.06 -0.14 -0.24 0.90 0.10 0.14 -0.17 -0.05 0.06 -0.03 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 -0.00 -0.02 -0.03 0.00 -0.01 -0.05 -0.03 -0.06 -0.05 -0.11 -0.14 -0.07 -0.13 -0.03 -0.11 -0.12 0.04 -0.03 0.12 -0.09 0.09 0.20 0.04 -0.01 0.02 -0.10 0.09 -0.04 -0.20 0.14 0.04 0.20 -0.03 -0.14 0.18 -0.14 -0.14 0.11 0.45 -0.52 0.12 0.01 -0.10 -0.07 0.05 0.22 -0.06 0.02 0.15 0.05 -0.03 0.10 0.08 -0.06 0.10 -0.02 -0.05 0.00 -0.03 -0.04 0.04 0.18 0.02 0.17 0.09 0.03 0.13 0.07 -0.06 0.37 -0.04 0.06 -0.21 -0.12 -0.03 0.07 -0.12 0.29 0.01 -0.02 -0.07 -0.00 -0.08 0.03 0.06 0.03 -0.16 -0.11 0.01 -0.24 -0.02 -0.01 0.04 -0.25 -0.03 -0.15 -0.06 -0.09 0.04 0.09 -0.14 0.07 0.12 -0.10 0.04 -0.14 -0.03 -0.37 -0.32 0.03 0.13 0.01 0.10 0.11 -0.14 -0.01 -0.01 0.01 0.12 0.01 -0.00 -0.01 0.08 -0.04 -0.02 -0.02 0.01 -0.00 0.01 0.08 -0.06 0.07 0.01 0.02 0.03 -0.08 0.03 -0.02 -0.10 0.05 0.03 -0.04 0.01 -0.10 0.21 -0.39 -0.56 0.57 0.01 0.05 -0.05 -0.01 0.01 0.07 -0.01 0.01 0.06 -0.00 0.02 0.00 0.11 -0.21 -0.06 -0.03 -0.04 -0.00 -0.03 -0.09 -0.05 0.04 0.04 0.08 0.02 0.04 0.05 0.21 -0.03 -0.12 0.01 -0.03 -0.13 0.01 0.19 0.05 0.08 -0.31 0.03 0.00 -0.06 0.00 -0.00 0.00 0.01 0.08 0.07 -0.01 0.07 -0.00 -0.05 -0.03 -0.07 -0.06 0.02 0.09 0.04 -0.02 0.05 0.03 0.00 -0.07 -0.20 0.02 -0.06 -0.14 -0.21 0.67 0.11 -0.12 -0.07 0.03 -0.19 0.06 0.28 -0.08 -0.05 0.02 -0.04 -0.05 -0.01 0.14 -0.06 -0.29 -0.03 -0.09 0.02 -0.00 0.01 0.00 0.26 -0.12 -0.02 -0.01 0.06 -0.05 -0.01 0.06 -0.06 -0.08 -0.12 -0.04 -0.13 -0.23 0.25 -0.13 -0.11 0.15 -0.13 -0.11 0.01 0.04 0.01 0.08 -0.01 -0.05 -0.09 0.01 -0.03 -0.02 -0.13 0.61 0.24 0.13 0.12 -0.00 0.06 0.12 0.14 -0.12 0.22 -0.04 -0.03 0.24 0.04 0.21 0.28 -0.54 0.02 -0.03 0.10 -0.16 0.05 -0.03 0.20 -0.10 -0.01 0.08 -0.22 0.07 0.06 -0.18 0.12 0.04 -0.06 -0.07 0.03 -0.03 0.06 0.02 -0.25 0.01 0.08 -0.09 -0.02 -0.16 0.07 -0.04 -0.11 0.10 0.07 0.03 -0.01 0.09 0.09 -0.18 0.03 0.09 -0.00 -0.01 0.06 0.16 0.15 0.01 0.22 -0.03 -0.17 0.21 -0.11 -0.11 0.00 0.28 0.17 0.29 -0.09 0.18 -0.11 0.04 0.01 -0.10 -0.02 -0.21 -0.17 -0.16 -0.19 -0.12 -0.20 -0.05 0.02 0.03 -0.05 0.05 0.10 -0.14 -0.07 -0.26 -0.02 -0.01 0.07 0.23 -0.07 0.12 0.27 -0.04 0.22 0.02 -0.00 0.04 -0.26 -0.03 -0.13 0.02 -0.00 0.00 0.04 0.09 0.02 0.02 0.02 -0.07 0.08 0.03 -0.05 -0.50 0.10 0.62 0.12 0.11 -0.05 -0.03 0.09 0.01 -0.05 -0.03 -0.01 0.03 -0.02 0.02 0.02 -0.02 0.03 0.02 -0.02 -0.02 0.01 -0.11 -0.05 -0.06 -0.14 0.12 -0.06 0.01 0.00 -0.06 0.02 -0.01 0.01 -0.00 -0.03 0.02 -0.06 0.04 -0.27 0.33 0.08 0.01 0.04 0.01 0.01 -0.17 -0.11 -0.02 -0.02 -0.00 -0.09 -0.02 -0.06 -0.04 -0.14 0.10 0.20 0.10 -0.19 0.02 -0.04 0.06 0.49 -0.20 0.07 0.01 0.02 0.01 0.04 -0.06 -0.02 0.00 0.01 0.01 -0.03 -0.20 -0.03 0.07 0.04 0.10 -0.15 0.11 -0.13 -0.01 0.00 -0.02 0.01 0.07 0.14 0.00 0.02 -0.01 -0.19 -0.27 -0.27 0.01 0.01 0.00 -0.21 -0.04 0.46 -0.01 -0.02 -0.00 -0.16 -0.03 -0.10 0.05 -0.25 0.05 0.16 0.16 -0.12 -0.10 -0.10 -0.10 -0.15 -0.20 -0.06 0.02 0.02 -0.00 0.03 -0.10 0.00 -0.00 -0.02 -0.03 0.06 0.46 0.17 0.05 -0.02 0.16 0.36 -0.24 0.16 -0.01 0.01 0.01 0.01 0.08 0.17 0.02 -0.00 0.01 -0.23 0.00 -0.13 -0.03 0.01 0.00 0.08 0.34 -0.01 0.00 -0.01 -0.02 0.23 0.00 0.10 -0.23 0.28 0.13 -0.08 -0.17 0.04 -0.09 -0.14 -0.15 0.29 -0.07 0.05 0.00 -0.00 0.00 -0.11 0.23 0.13 -0.01 -0.02 0.01 0.04 0.35 0.11 -0.24 -0.12 -0.26 0.27 -0.13 -0.09 0.03 -0.00 0.01 -0.11 -0.00 -0.07 -0.01 0.01 -0.02 0.17 -0.05 0.05 -0.01 0.01 -0.00 -0.14 0.02 0.29 0.00 0.01 0.01 -0.02 0.01 0.00 0.08 -0.01 -0.09 0.10 -0.04 -0.09 -0.04 -0.33 0.03 0.12 0.57 0.13 -0.01 -0.01 -0.00 0.08 -0.04 -0.11 -0.00 -0.01 0.01 0.02 0.15 0.04 0.10 0.05 0.09 0.15 0.02 -0.35 0.01 0.01 -0.00 -0.23 0.17 0.20 0.01 -0.03 0.00 -0.18 0.23 0.03 -0.02 -0.01 -0.01 -0.07 -0.28 -0.05 0.03 0.03 -0.03 -0.19 0.02 -0.00 -0.11 -0.14 0.28 -0.26 -0.17 0.20 0.04 -0.05 0.11 0.12 -0.04 0.02 -0.02 -0.02 -0.01 0.20 -0.20 -0.26 -0.00 -0.00 -0.01 -0.00 0.06 0.07 0.31 0.16 0.31 0.06 -0.04 -0.01 -0.00 0.02 0.02 -0.18 0.01 -0.12 -0.03 -0.00 -0.02 0.38 0.00 0.20 0.01 -0.01 -0.00 -0.03 0.16 0.17 -0.00 0.03 0.00 -0.17 0.01 -0.26 0.09 -0.35 0.11 -0.12 0.14 0.10 -0.09 0.35 -0.24 0.16 0.36 0.09 0.03 0.01 0.00 -0.17 -0.11 0.22 -0.01 -0.02 0.01 0.01 0.09 0.05 -0.10 -0.09 -0.03 0.08 -0.01 -0.17 -0.01 -0.00 0.01 0.37 -0.17 -0.13 -0.02 -0.01 -0.00 0.09 -0.01 0.06 -0.00 -0.01 -0.01 -0.06 -0.05 0.09 0.01 -0.02 0.00 0.12 -0.00 0.27 -0.06 0.34 -0.13 0.16 -0.15 -0.15 0.01 0.39 -0.05 0.07 0.05 0.02 -0.03 -0.00 -0.02 0.08 -0.21 -0.14 -0.01 -0.02 -0.01 0.01 0.18 0.12 0.28 0.19 0.17 0.13 -0.09 0.01 -0.02 0.00 0.02 0.30 -0.19 -0.20 0.00 0.02 0.02 -0.14 -0.08 -0.11 -0.01 0.02 -0.00 -0.07 -0.21 -0.02 0.01 -0.02 0.01 0.18 -0.01 -0.03 -0.02 0.19 -0.07 -0.25 0.28 0.21 -0.11 -0.09 -0.15 0.01 -0.20 -0.04 -0.01 0.01 -0.01 -0.09 -0.25 0.07 0.01 0.00 0.00 0.01 0.02 -0.02 0.12 0.09 0.08 -0.00 0.00 0.02 -0.02 -0.01 -0.01 0.31 0.17 0.57 -0.01 -0.01 -0.04 0.15 0.10 0.11 0.01 0.02 0.00 -0.07 -0.22 0.02 0.00 -0.01 -0.02 -0.07 -0.00 0.28 -0.11 0.14 0.06 0.08 -0.34 -0.11 0.00 0.05 -0.01 0.01 0.29 0.06 0.01 0.01 -0.01 -0.10 -0.10 0.11 -0.00 0.01 0.00 -0.02 -0.15 -0.04 -0.02 -0.01 -0.00 -0.08 0.05 -0.03 -0.01 -0.01 -0.01 0.25 0.08 0.35 -0.01 0.01 -0.01 -0.02 0.12 0.05 -0.00 -0.05 -0.00 0.14 0.59 0.10 -0.01 -0.03 0.01 0.24 -0.03 -0.09 -0.06 0.18 -0.05 -0.13 0.56 0.17 0.23 0.16 0.36 0.07 0.26 0.06 -0.01 -0.01 0.02 0.15 0.18 -0.18 -0.01 -0.00 -0.01 -0.01 0.04 0.08 -0.00 0.02 -0.03 0.05 -0.05 0.02 -0.02 -0.01 -0.01 0.04 -0.03 -0.03 0.01 -0.02 -0.00 -0.08 -0.01 -0.04 0.00 -0.03 -0.01 0.03 0.32 0.14 -0.01 0.02 0.01 0.04 0.01 -0.19 0.03 -0.13 0.04 0.05 -0.32 -0.08 0.25 0.10 0.38 0.14 0.15 0.04 0.00 0.01 0.01 -0.03 0.01 0.04 -0.00 -0.00 -0.03 0.01 0.11 0.08 -0.07 -0.03 -0.08 -0.00 -0.17 0.59 -0.01 -0.01 -0.03 0.08 0.08 0.23 -0.01 0.01 -0.00 0.07 0.04 0.06 -0.01 0.01 -0.02 -0.11 -0.26 0.03 0.01 0.00 -0.03 -0.46 0.02 0.56 0.05 -0.12 0.01 -0.07 0.11 0.06 0.18 0.11 0.28 -0.04 -0.15 -0.03 0.02 0.00 0.00 0.07 0.23 -0.06 -0.01 -0.01 -0.00 0.00 0.11 0.08 -0.15 -0.10 -0.11 0.09 0.01 -0.24 -0.02 -0.01 -0.02 0.17 0.02 0.16 -0.00 -0.00 -0.01 0.05 0.01 0.03 0.00 0.02 0.01 -0.03 -0.20 -0.05 0.01 -0.01 -0.02 -0.24 0.00 0.38 -0.00 0.02 -0.02 -0.06 0.27 0.07 -0.23 -0.11 -0.36 0.14 0.26 0.06 0.01 -0.00 -0.01 0.07 0.11 -0.07 0.02 0.02 -0.01 0.01 -0.07 -0.08 0.00 -0.02 0.03 -0.13 -0.08 0.58 0.01 -0.00 0.02 -0.10 -0.01 -0.07 0.00 -0.01 0.00 -0.05 -0.00 -0.03 -0.00 -0.01 -0.02 -0.07 -0.07 0.08 -0.01 0.01 0.00 0.12 0.00 -0.19 0.03 -0.12 0.04 0.04 -0.19 -0.06 -0.18 0.08 -0.27 -0.02 -0.03 -0.01 -0.01 -0.02 0.03 0.40 0.52 -0.46 0.00 0.00 0.01 0.00 -0.02 -0.02 -0.00 -0.00 -0.03 -0.01 0.02 -0.04 -0.02 -0.02 0.01 0.28 -0.01 0.22 -0.01 0.01 -0.00 0.04 0.02 0.03 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.00 -0.00 0.04 0.00 0.03 0.01 0.00 -0.03 0.45 0.33 -0.44 -0.00 -0.08 0.03 0.18 -0.03 0.03 -0.00 -0.00 -0.00 -0.02 0.03 0.02 -0.01 0.01 0.00 -0.02 -0.14 -0.04 0.02 0.01 0.02 0.17 -0.08 0.01 -0.00 0.01 -0.00 0.06 -0.03 -0.03 -0.06 -0.02 0.01 0.50 0.04 0.30 -0.02 0.00 0.01 0.08 0.03 -0.15 0.01 -0.00 0.00 -0.10 -0.00 -0.06 -0.02 0.07 -0.01 -0.11 -0.09 0.11 -0.02 -0.20 0.05 0.02 0.00 0.00 0.00 0.02 0.02 0.13 -0.22 -0.14 -0.03 0.05 0.01 -0.07 -0.50 -0.13 -0.14 -0.06 -0.17 0.59 -0.27 0.03 -0.01 0.02 0.00 0.19 -0.09 -0.08 0.01 0.01 -0.00 -0.12 -0.02 -0.08 -0.00 0.01 -0.00 -0.01 -0.04 -0.00 -0.02 0.02 -0.02 0.35 0.02 0.23 0.08 -0.30 0.07 -0.07 -0.03 0.06 0.02 0.00 0.04 -0.09 0.02 -0.02 -0.01 -0.03 -0.04 -0.27 0.43 0.27 -0.01 0.02 0.00 -0.03 -0.22 -0.05 0.28 0.12 0.33 0.28 -0.13 0.00 0.00 -0.00 -0.01 0.01 0.00 0.01 0.01 0.00 -0.00 -0.07 -0.00 -0.04 0.01 0.00 -0.00 -0.05 -0.03 0.08 -0.03 0.02 -0.02 0.44 0.05 0.32 0.09 -0.35 0.08 0.06 0.05 -0.07 -0.01 -0.26 0.05 -0.30 0.07 -0.05 -0.00 0.02 0.02 0.14 -0.33 -0.14 0.01 -0.01 -0.00 0.02 0.10 0.02 -0.13 -0.04 -0.18 -0.13 0.06 0.01 -0.01 0.02 0.01 0.19 -0.10 -0.12 -0.01 -0.00 0.00 0.05 0.00 0.03 0.03 -0.00 -0.01 -0.13 -0.02 0.27 -0.02 0.01 -0.02 0.31 0.03 0.22 0.07 -0.25 0.05 -0.06 0.02 0.05 -0.01 0.47 -0.16 0.27 -0.07 0.04 -0.00 0.02 0.01 0.12 -0.25 -0.11 -0.01 0.01 0.00 -0.01 -0.09 -0.02 -0.11 -0.03 -0.14 0.11 -0.05 -0.02 0.02 -0.04 0.00 -0.39 0.18 0.17 0.01 -0.00 -0.00 -0.03 -0.00 -0.02 -0.03 0.00 0.01 0.13 0.04 -0.26 -0.01 0.01 -0.01 0.15 0.01 0.08 0.04 -0.12 0.03 -0.14 -0.06 0.13 -0.00 -0.38 0.12 0.51 -0.08 0.09 -0.00 -0.00 -0.00 -0.02 0.03 0.02 0.01 -0.01 -0.00 0.02 0.12 0.03 0.02 0.01 0.02 -0.16 0.06 0.03 -0.02 0.03 0.00 0.31 -0.14 -0.13 0.01 0.01 -0.00 -0.11 -0.02 -0.07 -0.04 -0.00 0.02 0.23 0.09 -0.46 0.00 -0.04 0.00 -0.02 0.59 -0.03 -0.03 -0.02 -0.02 -0.06 0.00 -0.06 0.09 -0.01 -0.05 0.00 0.00 0.00 -0.04 -0.00 -0.03 0.59 0.02 0.51 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.04 0.05 0.01 -0.02 -0.05 -0.01 -0.00 0.00 0.00 -0.01 -0.05 0.03 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.03 0.01 -0.02 0.00 -0.05 0.00 -0.02 0.79 -0.03 -0.05 -0.03 -0.04 -0.05 0.00 -0.05 -0.06 0.01 0.03 0.00 -0.00 0.00 0.03 0.00 0.03 -0.46 0.00 -0.39 0.00 0.00 0.00 -0.00 0.00 0.00 0.04 -0.02 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.02 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.04 -0.00 -0.00 -0.00 -0.00 -0.04 0.00 -0.03 -0.25 0.03 0.14 0.01 0.02 -0.06 -0.00 -0.00 -0.00 0.05 -0.00 0.04 -0.02 -0.05 -0.01 -0.12 0.01 -0.01 -0.01 0.01 0.00 0.40 0.82 0.23 0.02 -0.00 -0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.07 -0.02 0.03 -0.00 -0.01 0.00 0.00 0.11 -0.00 0.01 -0.00 0.01 0.66 -0.05 0.71 0.04 -0.01 -0.02 0.01 0.01 -0.06 -0.00 -0.00 -0.00 0.02 0.00 0.02 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.03 0.05 0.02 -0.00 -0.00 0.00 0.02 0.07 -0.03 -0.04 -0.00 -0.04 0.05 0.06 -0.13 0.00 -0.00 0.01 -0.07 0.02 -0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.03 0.00 -0.03 0.80 -0.12 -0.47 0.00 0.00 -0.01 0.00 0.00 0.00 -0.08 0.00 -0.07 -0.01 -0.02 -0.00 -0.02 -0.01 -0.01 0.01 -0.01 -0.00 0.13 0.25 0.07 -0.05 0.02 0.03 -0.06 -0.13 0.08 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 -0.02 -0.00 -0.01 -0.01 -0.01 -0.06 0.01 -0.07 0.07 -0.02 -0.04 -0.06 -0.08 0.41 -0.00 -0.00 -0.00 0.02 -0.00 0.01 -0.00 -0.01 -0.00 -0.03 0.00 -0.00 -0.00 0.00 0.00 0.05 0.09 0.02 -0.02 -0.03 0.02 0.16 0.56 -0.26 0.00 0.00 0.00 -0.00 -0.01 0.01 0.04 -0.01 -0.01 -0.53 0.16 -0.27 -0.00 -0.00 -0.00 0.00 0.04 -0.00 0.01 0.00 0.01 -0.02 0.00 -0.03 0.09 -0.03 -0.05 0.02 0.04 -0.20 -0.00 -0.00 -0.00 0.03 -0.00 0.02 0.00 0.00 0.00 0.02 -0.00 0.00 -0.01 0.01 0.00 -0.01 -0.02 -0.00 -0.02 -0.04 0.02 0.19 0.64 -0.30 0.00 -0.00 0.00 0.01 0.01 -0.02 -0.04 0.01 -0.00 0.55 -0.16 0.27 -0.00 -0.00 -0.00 -0.00 0.03 0.00 0.02 0.01 0.01 0.07 -0.01 0.08 -0.02 0.01 0.01 -0.17 -0.16 0.85 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.01 -0.00 -0.03 -0.12 0.06 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.02 -0.06 0.39 -0.11 0.16 -0.04 -0.02 -0.03 -0.02 0.05 -0.01 0.60 0.28 0.42 0.05 0.00 0.04 0.00 -0.00 -0.00 0.00 0.00 -0.02 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.04 0.04 0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.01 0.02 -0.03 -0.26 -0.26 0.50 0.00 -0.00 0.00 -0.02 0.00 -0.01 0.03 0.02 0.02 0.01 -0.03 0.01 -0.46 -0.22 -0.32 0.09 0.00 0.07 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.01 0.00 0.01 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.08 -0.09 -0.03 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.01 0.02 -0.04 -0.32 -0.32 0.62 -0.00 0.00 0.00 0.02 -0.01 0.01 0.01 0.00 0.00 0.00 -0.02 0.00 -0.09 -0.04 -0.06 0.01 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.04 -0.04 -0.01 -0.03 -0.02 -0.05 0.00 -0.00 0.00 -0.03 0.00 -0.00 -0.64 0.71 0.25 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.03 -0.03 0.05 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.06 0.00 -0.01 0.98 -0.14 0.09 -0.02 0.02 0.01 0.02 0.10 0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.00 0.00 -0.00 -0.01 0.00 -0.01 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 108.06339 1078.62900 1268.63437 1582.19342 0.99999 0.00431 0.00259 -0.00427 0.99987 -0.01581 -0.00266 0.0158 0.99987 asymmetric 1 0.08030 0.06827 0.05474 1.67318 1.42259 1.14066 394718.5 77.75 85.96 112.79 126.28 165.20 221.91 267.81 288.07 306.90 331.03 337.08 355.62 383.68 404.78 432.51 439.79 555.47 583.83 651.52 706.42 716.15 787.86 881.23 925.81 983.79 1088.34 1203.17 1273.16 1284.43 1472.49 2338.20 2359.84 2375.91 2422.92 2452.54 2463.67 4609.64 4762.50 4988.21 5097.68 5122.30 5336.67 5344.07 5425.75 5593.81 5596.79 5601.54 5604.61 0.150340 0.164897 0.165841 0.110667 -458.693091 -458.678534 -458.677590 -458.732764 103.475 49.054 116.125 0.000 0.000 0.000 0.889 2.981 39.949 0.889 2.981 29.161 101.697 43.092 47.015 1 0.596 1.976 4.664 2 0.597 1.973 4.466 3 0.600 1.964 3.931 4 0.601 1.958 3.709 5 0.608 1.937 3.186 6 0.620 1.898 2.619 7 0.632 1.859 2.266 8 0.638 1.840 2.131 9 0.644 1.821 2.015 10 0.652 1.795 1.878 11 0.654 1.788 1.846 12 0.661 1.767 1.751 13 0.672 1.734 1.618 14 0.681 1.708 1.526 15 0.693 1.673 1.413 16 0.696 1.663 1.386 17 0.755 1.500 1.015 18 0.771 1.458 0.942 19 0.811 1.355 0.787 20 0.847 1.270 0.681 21 0.853 1.255 0.664 22 0.903 1.145 0.549 23 0.972 1.005 0.429 0.124994e-50 -50.903110 -117.208743 0.177249e+19 18.248584 42.018918 0.537450e-64 -64.269662 -147.986365 1 0.382400e+01 0.582518 1.341297 2 0.345666e+01 0.538657 1.240303 3 0.262775e+01 0.419584 0.966128 4 0.234346e+01 0.369857 0.851628 5 0.178190e+01 0.250883 0.577679 6 0.131305e+01 0.118282 0.272353 7 0.107673e+01 0.032106 0.073928 8 0.995808e+00 -0.001825 -0.004201 9 0.929894e+00 -0.031567 -0.072685 10 0.856035e+00 -0.067508 -0.155444 11 0.839110e+00 -0.076181 -0.175414 12 0.790673e+00 -0.102003 -0.234871 13 0.725936e+00 -0.139102 -0.320294 14 0.682910e+00 -0.165636 -0.381392 15 0.632415e+00 -0.198998 -0.458209 16 0.620170e+00 -0.207489 -0.477762 17 0.466326e+00 -0.331311 -0.762871 18 0.437371e+00 -0.359150 -0.826973 19 0.377828e+00 -0.422706 -0.973317 20 0.337405e+00 -0.471848 -1.086470 21 0.330854e+00 -0.480364 -1.106079 22 0.287248e+00 -0.541743 -1.247409 23 0.240658e+00 -0.618599 -1.424378 0.762137e+05 4.882033 11.241296 1 0.435655e+01 0.639143 1.471681 2 0.399264e+01 0.601260 1.384452 3 0.317490e+01 0.501730 1.155275 4 0.289621e+01 0.461829 1.063401 5 0.235072e+01 0.371201 0.854721 6 0.190503e+01 0.279901 0.644497 7 0.168716e+01 0.227156 0.523046 8 0.161429e+01 0.207980 0.478893 9 0.155579e+01 0.191952 0.441987 10 0.149136e+01 0.173583 0.399689 11 0.147678e+01 0.169317 0.389866 12 0.143550e+01 0.157004 0.361515 13 0.138147e+01 0.140340 0.323146 14 0.134638e+01 0.129169 0.297423 15 0.130619e+01 0.116008 0.267118 16 0.129662e+01 0.112814 0.259764 17 0.118371e+01 0.073245 0.168654 18 0.116430e+01 0.066065 0.152119 19 0.112670e+01 0.051809 0.119294 20 0.110319e+01 0.042652 0.098209 21 0.109955e+01 0.041216 0.094904 22 0.107664e+01 0.032070 0.073843 23 0.105490e+01 0.023212 0.053448 0.100000e+01 0.000000 0.000000 0.441542e+08 7.644972 17.603198 0.526720e+06 5.721580 13.174424 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0581 -1.7793 1.2632 3.7568 -26.3678 -41.9649 -39.8477 0.6439 1.3776 -3.6071 9.6924 -5.9048 -3.7876 0.6439 1.3776 -3.6071 6.4887 8.0293 10.5652 -25.7768 0.9079 -4.7030 -15.4140 -18.8644 7.7931 -3.2065 -387.9634 -466.9500 -247.5903 5.0252 22.5808 -18.1850 -28.5080 -9.1597 -26.9318 -148.1605 -133.3104 -131.3522 4.5541 3.7321 21.4044 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8434311 1.39E-9 1.456E-5 0.1503403 0.1648973 -458.6785338 -458.6775896 -458.7327644 1.1250739,0.655011,-1.7800849,-2.5173493,-5.9686905,1.9081236 C01 [X(H12O6)] -0.425934 1.3098069 0.5362665 -0.7898533 -0.104847 -0.1525667 -0.0796176 -0.7805487 -0.0646565 -0.0907839 -0.0307696 -0.7579641 0.5135954 0.232809 0.2870103 0.2393277 0.4849436 0.2380444 0.2869792 0.2471229 0.5178705 0.2519812 -0.0136403 0.0822391 -0.0357853 0.314378 0.0151269 0.0418722 -0.0162858 0.244258 0.3559505 0.1150328 -0.1075859 0.1087296 0.355451 -0.1929288 -0.1270661 -0.197291 0.5386081 0.5390158 -0.2288786 0.0556678 -0.2786441 0.4617643 -0.0140416 0.0621814 -0.0243682 0.3204496 0.3665613 -0.0172721 0.0368323 -0.048026 0.3473154 -0.0240001 0.0574697 -0.0526035 0.3108268 -0.7885614 -0.1693577 0.150241 -0.1872519 -0.727863 -0.0817308 0.2240436 -0.0774883 -0.8328739 0.612869 0.0712245 -0.3946891 0.0909641 0.3102856 -0.0603081 -0.4199522 -0.0600678 0.6373371 -0.5366398 0.0622239 -0.0728352 0.1335901 -0.8751644 -0.1010846 -0.0460103 -0.106052 -0.7641297 0.1547775 0.0423805 0.0344264 -0.0056545 0.3353176 -0.0151225 -0.0145837 -0.0100041 0.299319 0.2269563 0.017136 -0.0261711 0.0274299 0.3303155 -0.0049116 -0.0946062 -0.0082502 0.2355029 0.2213036 0.0151175 0.0179264 -0.0101561 0.5810373 0.2691069 0.0141423 0.2758978 0.5836496 -0.7907548 0.0840959 0.1333949 0.0855023 -0.7561461 0.0170913 0.1460779 0.0001724 -0.8470907 0.2380021 0.0268879 0.0282948 0.0642043 0.4714184 0.0957444 0.0404256 0.0910429 0.3848957 -0.6867414 -0.1222267 -0.0179864 -0.0892324 -0.6417025 0.073511 -0.0083343 0.1247112 -0.7589477 0.3136935 0.0691943 0.013093 0.0302997 0.1999468 -0.003131 0.0186252 -0.0512377 0.303079 -0.668659 -0.0227216 -0.0296508 -0.0186868 -0.6830216 -0.1429805 -0.0277098 -0.1230195 -0.7581435 0.4665033 -0.0571583 -0.0376407 -0.0269932 0.2722728 -0.0037289 -0.0627709 0.0184904 0.3433532 53.2650575|-0.5108513|52.1939889|-1.4532142|2.3257584|52.0212975 0.000023308 0.000036408 -0.000000121 -0.000018755 -0.000018354 -0.000024692 -0.000004796 -0.000008522 0.000002218 0.000017115 -0.000012796 0.000002634 -0.000019099 0.000026113 -0.000001860 0.000004678 -0.000006749 0.000010329 0.000001980 -0.000008797 -0.000011122 0.000003050 -0.000000257 -0.000001653 0.000033094 -0.000003375 -0.000007264 -0.000009465 -0.000000325 0.000010267 0.000007074 0.000009175 0.000006064 -0.000022220 -0.000007636 -0.000012385 0.000013043 -0.000021209 0.000042512 -0.000005607 -0.000002468 -0.000018077 -0.000005453 0.000012072 0.000011955 -0.000002475 -0.000007436 -0.000003045 -0.000003783 0.000023477 -0.000008599 -0.000011687 -0.000009322 0.000002840 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.705,.7759,1.8552;-1.3976,.2078,1.4264;-1.0052,.9712,2.7472;-.1241,1.8615,.498;.0476,-.9255,-1.6962;1.8369,.7452,.3807;-2.2878,-.7311,.355;-1.7734,-.6491,-.492;1.4507,-1.9088,-1.0972;2.244,-2.2218,-1.5395;-3.2178,-.6566,.1262;1.7437,-1.3691,-.3308;-.6923,-.2856,-1.7366;-.2978,.5693,-1.4994;.3659,2.0378,-.331;.2982,2.9801,-.5089;1.9177,-.0737,.8924;1.1318,-.0406,1.4616; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.705,.7759,1.8552;-1.3976,.2078,1.4264;-1.0052,.9712,2.7472;-.1241,1.8615,.498;.0476,-.9255,-1.6962;1.8369,.7452,.3807;-2.2878,-.7311,.355;-1.7734,-.6491,-.492;1.4507,-1.9088,-1.0972;2.244,-2.2218,-1.5395;-3.2178,-.6566,.1262;1.7437,-1.3691,-.3308;-.6923,-.2856,-1.7366;-.2978,.5693,-1.4994;.3659,2.0378,-.331;.2982,2.9801,-.5089;1.9177,-.0737,.8924;1.1318,-.0406,1.4616; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #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 6Agua-solo CONF22 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 298.6271027960 18 18 18 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) -0.0146709111 0.000000 0.993190 0.000000 0.961148 1.575167 0.000000 1.832443 2.284369 2.574415 0.000000 4.009164 3.622604 4.944554 3.551255 0.000000 2.938767 3.441591 3.705232 2.259587 3.210335 0.000000 2.650885 1.679840 3.203942 3.379900 3.114336 4.381043 0.000000 2.946436 2.134368 3.702330 3.162812 2.200584 3.967387 0.994317 0.000000 4.535625 4.354530 5.394912 4.386437 1.815084 3.062259 4.180014 3.514037 0.000000 5.404305 5.287772 6.255172 5.141287 2.555166 3.557509 5.133027 4.439591 0.960602 0.000000 3.369867 2.398070 3.796680 4.006237 3.749122 5.251665 0.960624 1.571100 4.985962 5.920714 0.000000 3.921238 3.929708 4.744191 3.822701 2.222108 2.232790 4.138906 3.593701 0.982088 1.561461 5.033200 0.000000 3.745391 3.277989 4.667032 3.150612 0.979075 3.455782 2.668112 1.688198 2.763415 3.522691 3.159994 3.014046 0.000000 3.385553 3.146507 4.323795 2.385316 1.546753 2.850051 3.014976 2.162613 3.059485 3.775220 3.559739 3.048101 0.970940 0.000000 2.741956 3.089805 3.534443 0.978968 3.278134 2.083583 3.896070 3.438279 4.164163 4.809563 4.506805 3.675007 2.914375 1.990522 0.000000 3.384353 3.782420 4.041875 1.563174 4.089738 2.855499 4.605096 4.178857 5.057306 5.648683 5.098148 4.586613 3.626690 2.673605 0.961339 0.000000 2.920163 3.369843 3.615971 2.840724 3.305030 0.968973 4.290359 3.983938 2.746681 3.261083 5.224947 1.790135 3.710574 3.323014 2.891910 3.729884 0.000000 2.048249 2.541840 2.691258 2.474683 3.454013 1.511006 3.659931 3.553462 3.184307 3.873155 4.591495 2.313520 3.689990 3.344185 2.849537 3.701713 0.970996 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.7792,-.8285,-.8257;-1.8054,.1638,-.8578;-2.521,-1.1525,-1.3439;-1.2292,-1.1992,.8825;1.2982,1.2836,.638;.8029,-1.8487,.1378;-1.4885,1.8007,-.6527;-.7457,1.8017,.0083;2.5142,.6028,-.525;3.4583,.4471,-.4405;-2.0955,2.4984,-.3929;2.0998,-.2599,-.745;.4661,1.445,1.1282;.2272,.5836,1.5072;-.5585,-1.2432,1.5942;-.979,-1.6449,2.3597;1.0134,-1.6818,-.7932;.1492,-1.4329,-1.1595; 1.6731807 1.4225858 1.1406578 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= 204 RedAO= T EigKep= 4.46D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.843431091211 -458.843431091 1 4.573758332534e+02 -1.682815618615e+03 4.679839223855e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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. PT48.900S Fri Sep 30 02:16:37 2022 -19.14685 -19.14379 -19.12322 -19.12148 -19.11614 -19.10769 -1.04135 -1.02856 -1.01568 -1.01278 -1.00194 -0.99048 -0.57096 -0.55630 -0.53491 -0.53336 -0.52642 -0.51767 -0.43969 -0.42996 -0.40709 -0.39188 -0.38942 -0.36124 -0.34374 -0.34097 -0.32178 -0.31878 -0.31043 -0.30587 -0.00472 0.03140 0.03936 0.04768 0.08276 0.09627 0.10922 0.11138 0.11781 0.13500 0.14860 0.16008 0.16724 0.17075 0.17271 0.18198 0.19359 0.20997 0.21435 0.21678 0.22159 0.23603 0.24013 0.24996 0.25325 0.26433 0.27185 0.28602 0.28838 0.29729 0.31820 0.32796 0.36758 0.41958 0.42536 0.45042 0.49950 0.50722 0.51535 0.51759 0.53103 0.54372 0.56942 0.58507 0.58989 0.60804 0.62778 0.63786 0.89802 0.92752 0.94947 0.96436 0.96618 0.98379 0.99412 1.00598 1.01203 1.01780 1.03079 1.03722 1.05083 1.05514 1.08527 1.09016 1.09873 1.12287 1.21217 1.23539 1.25624 1.26804 1.28717 1.30099 1.31712 1.32575 1.35536 1.37663 1.38063 1.38874 1.40043 1.43955 1.46272 1.47937 1.50307 1.54752 1.57116 1.59274 1.60487 1.61225 1.65265 1.67541 1.72617 1.75195 1.77630 1.79809 1.82594 1.84144 2.01084 2.02391 2.02870 2.03663 2.09243 2.16122 2.20494 2.26629 2.30667 2.31801 2.33299 2.39401 2.45044 2.45356 2.46522 2.46966 2.58577 2.62535 2.65191 2.69255 2.73634 2.75712 2.76912 2.80581 3.05280 3.07812 3.09316 3.10749 3.11377 3.12938 3.13434 3.13728 3.15281 3.18253 3.18836 3.21505 3.29150 3.30677 3.31260 3.32628 3.35795 3.39128 3.67096 3.67727 3.69516 3.70501 3.73465 3.76281 3.88343 3.89736 3.90192 3.91494 3.93038 3.94280 4.95668 4.97712 4.97818 4.98460 5.00918 5.05289 5.35926 5.37004 5.38733 5.42684 5.43987 5.46033 5.61861 5.63220 5.64627 5.66847 5.67671 5.69778 49.85917 49.88162 49.88454 49.91188 49.92026 49.95210 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.747070 0.413265 0.308659 0.352049 0.373991 0.290578 -0.680139 0.390945 -0.684416 0.279024 0.275839 0.388881 -0.657896 0.331264 -0.681153 0.308410 -0.581818 0.319586 -0.00000 -3.0581 -1.7793 1.2632 3.7568 -26.3678 -41.9649 -39.8477 0.6439 1.3776 -3.6071 9.6924 -5.9048 -3.7876 0.6439 1.3776 -3.6071 6.4887 8.0292 10.5652 -25.7768 0.9079 -4.7030 -15.4140 -18.8644 7.7931 -3.2065 -387.9633 -466.9499 -247.5903 5.0253 22.5808 -18.1850 -28.5080 -9.1597 -26.9318 -148.1605 -133.3104 -131.3522 4.5541 3.7321 21.4044 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES17 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF22 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8434311 RMSD=1.788e-09 Dipole=-0.4259344,1.3098069,0.5362665 Quadrupole=1.1250732,0.6550112,-1.7800843,-2.5173489,-5.9686923,1.9081242 PG=C01 [X(H12O6)] 0 -0.7049639763 0.7759429808 1.8552134021 0 -1.3976233808 0.2078377137 1.4263718395 0 -1.005180478 0.9711611158 2.74715863 0 -0.1241369364 1.86154612 0.4980276645 0 0.0476095552 -0.9254743267 -1.696153832 0 1.8369314941 0.7452229259 0.3807059408 0 -2.2877883124 -0.7311122908 0.3549985612 0 -1.7734072986 -0.6490708622 -0.4919656825 0 1.4507381741 -1.9088439549 -1.0972026862 0 2.243965405 -2.2217595166 -1.5395048366 0 -3.2177790782 -0.6565948244 0.1261673412 0 1.7437316511 -1.3691066728 -0.3308244191 0 -0.6922975919 -0.2855593943 -1.7365834542 0 -0.2977871226 0.5693288413 -1.4994085592 0 0.3658592208 2.0378194285 -0.3309535705 0 0.298200854 2.9801161257 -0.5089203902 0 1.9177079607 -0.0736763 0.8923584183 0 1.131801987 -0.0405874726 1.4616468109 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.705,.7759,1.8552;-1.3976,.2078,1.4264;-1.0052,.9712,2.7472;-.1241,1.8615,.498;.0476,-.9255,-1.6962;1.8369,.7452,.3807;-2.2878,-.7311,.355;-1.7734,-.6491,-.492;1.4507,-1.9088,-1.0972;2.244,-2.2218,-1.5395;-3.2178,-.6566,.1262;1.7437,-1.3691,-.3308;-.6923,-.2856,-1.7366;-.2978,.5693,-1.4994;.3659,2.0378,-.331;.2982,2.9801,-.5089;1.9177,-.0737,.8924;1.1318,-.0406,1.4616; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #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 6Agua-solo CONF22 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 298.6271027960 18 18 18 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) -0.0146709111 0.000000 0.993190 0.000000 0.961148 1.575167 0.000000 1.832443 2.284369 2.574415 0.000000 4.009164 3.622604 4.944554 3.551255 0.000000 2.938767 3.441591 3.705232 2.259587 3.210335 0.000000 2.650885 1.679840 3.203942 3.379900 3.114336 4.381043 0.000000 2.946436 2.134368 3.702330 3.162812 2.200584 3.967387 0.994317 0.000000 4.535625 4.354530 5.394912 4.386437 1.815084 3.062259 4.180014 3.514037 0.000000 5.404305 5.287772 6.255172 5.141287 2.555166 3.557509 5.133027 4.439591 0.960602 0.000000 3.369867 2.398070 3.796680 4.006237 3.749122 5.251665 0.960624 1.571100 4.985962 5.920714 0.000000 3.921238 3.929708 4.744191 3.822701 2.222108 2.232790 4.138906 3.593701 0.982088 1.561461 5.033200 0.000000 3.745391 3.277989 4.667032 3.150612 0.979075 3.455782 2.668112 1.688198 2.763415 3.522691 3.159994 3.014046 0.000000 3.385553 3.146507 4.323795 2.385316 1.546753 2.850051 3.014976 2.162613 3.059485 3.775220 3.559739 3.048101 0.970940 0.000000 2.741956 3.089805 3.534443 0.978968 3.278134 2.083583 3.896070 3.438279 4.164163 4.809563 4.506805 3.675007 2.914375 1.990522 0.000000 3.384353 3.782420 4.041875 1.563174 4.089738 2.855499 4.605096 4.178857 5.057306 5.648683 5.098148 4.586613 3.626690 2.673605 0.961339 0.000000 2.920163 3.369843 3.615971 2.840724 3.305030 0.968973 4.290359 3.983938 2.746681 3.261083 5.224947 1.790135 3.710574 3.323014 2.891910 3.729884 0.000000 2.048249 2.541840 2.691258 2.474683 3.454013 1.511006 3.659931 3.553462 3.184307 3.873155 4.591495 2.313520 3.689990 3.344185 2.849537 3.701713 0.970996 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.7792,-.8285,-.8257;-1.8054,.1638,-.8578;-2.521,-1.1525,-1.3439;-1.2292,-1.1992,.8825;1.2982,1.2836,.638;.8029,-1.8487,.1378;-1.4885,1.8007,-.6527;-.7457,1.8017,.0083;2.5142,.6028,-.525;3.4583,.4471,-.4405;-2.0955,2.4984,-.3929;2.0998,-.2599,-.745;.4661,1.445,1.1282;.2272,.5836,1.5072;-.5585,-1.2432,1.5942;-.979,-1.6449,2.3597;1.0134,-1.6818,-.7932;.1492,-1.4329,-1.1595; 1.6731807 1.4225858 1.1406578 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= 204 RedAO= T EigKep= 4.46D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.843431091211 -458.843431091 1 4.573758332534e+02 -1.682815618615e+03 4.679839223855e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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 7.3785 168.03 0.0305 0.000 30 31 0.69674 -458.572275748 2 Singlet-A 7.5558 164.09 0.0187 0.000 28 31 -0.20562 29 31 0.65099 29 33 0.12953 3 Singlet-A 7.6774 161.49 0.0493 0.000 27 31 0.28323 28 31 0.59971 29 31 0.14185 4 Singlet-A 7.7262 160.47 0.0124 0.000 27 31 0.60312 28 31 -0.26581 29 31 -0.14093 5 Singlet-A 8.0105 154.78 0.0501 0.000 26 31 0.66450 26 32 -0.15712 6 Singlet-A 8.1366 152.38 0.0710 0.000 25 31 0.65980 25 32 0.12924 7 Singlet-A 8.2820 149.70 0.0368 0.000 28 33 0.10567 29 31 -0.17488 29 32 -0.13959 29 33 0.54935 29 34 -0.13962 30 33 -0.25609 8 Singlet-A 8.4137 147.36 0.0074 0.000 29 32 0.10864 30 32 0.64285 30 34 0.15460 9 Singlet-A 8.5699 144.67 0.0221 0.000 27 32 -0.20480 27 34 -0.22249 28 32 -0.16082 28 34 -0.13215 29 33 0.19656 30 32 -0.14102 30 33 0.49669 30 34 0.15303 10 Singlet-A 8.6126 143.96 0.0121 0.000 27 31 -0.11616 27 32 0.29635 27 33 0.10200 27 34 0.26547 28 32 0.21385 28 34 0.11035 29 33 0.16573 30 32 0.15033 30 33 0.40384 30 34 -0.14187 11 Singlet-A 8.6726 142.96 0.0026 0.000 27 32 0.15305 28 32 -0.24993 29 32 0.60676 29 33 0.12418 30 32 -0.10139 12 Singlet-A 8.7670 141.42 0.0058 0.000 24 31 -0.20905 27 32 0.20413 28 32 0.32745 28 33 -0.25978 30 32 -0.11831 30 34 0.41807 13 Singlet-A 8.8252 140.49 0.0141 0.000 24 31 0.36799 27 32 -0.29048 28 32 0.36298 28 33 -0.16193 29 32 0.25073 29 33 0.15332 14 Singlet-A 8.8300 140.41 0.0301 0.000 24 31 0.48562 27 32 0.16955 28 33 0.19143 30 34 0.37563 15 Singlet-A 8.8836 139.57 0.0284 0.000 27 33 -0.26877 27 34 -0.13390 28 32 0.29378 28 33 0.46395 28 34 -0.21755 29 32 0.12120 29 33 -0.10574 16 Singlet-A 8.9316 138.82 0.0042 0.000 24 31 0.18454 25 32 0.15670 27 32 0.35771 27 33 -0.13160 27 34 -0.35521 28 33 -0.21726 28 34 -0.10172 29 34 -0.13973 30 34 -0.24802 17 Singlet-A 9.0735 136.64 0.0063 0.000 26 31 0.17547 26 32 0.60630 26 33 0.17449 18 Singlet-A 9.1057 136.16 0.0041 0.000 29 33 0.14449 29 34 0.64997 30 34 -0.14674 19 Singlet-A 9.1768 135.11 0.0105 0.000 25 31 -0.11625 25 32 0.59285 25 34 -0.15271 27 32 -0.14121 27 33 0.16797 20 Singlet-A 9.2205 134.47 0.0012 0.000 27 33 0.58156 27 34 -0.26469 28 33 0.20986 28 34 -0.12070 PT1354.100S Fri Sep 30 02:19:52 2022 -19.14685 -19.14379 -19.12322 -19.12148 -19.11614 -19.10769 -1.04135 -1.02856 -1.01568 -1.01278 -1.00194 -0.99048 -0.57096 -0.55630 -0.53491 -0.53336 -0.52642 -0.51767 -0.43969 -0.42996 -0.40709 -0.39188 -0.38942 -0.36124 -0.34374 -0.34097 -0.32178 -0.31878 -0.31043 -0.30587 -0.00472 0.03140 0.03936 0.04768 0.08276 0.09627 0.10922 0.11138 0.11781 0.13500 0.14860 0.16008 0.16724 0.17075 0.17271 0.18198 0.19359 0.20997 0.21435 0.21678 0.22159 0.23603 0.24013 0.24996 0.25325 0.26433 0.27185 0.28602 0.28838 0.29729 0.31820 0.32796 0.36758 0.41958 0.42536 0.45042 0.49950 0.50722 0.51535 0.51759 0.53103 0.54372 0.56942 0.58507 0.58989 0.60804 0.62778 0.63786 0.89802 0.92752 0.94947 0.96436 0.96618 0.98379 0.99412 1.00598 1.01203 1.01780 1.03079 1.03722 1.05083 1.05514 1.08527 1.09016 1.09873 1.12287 1.21217 1.23539 1.25624 1.26804 1.28717 1.30099 1.31712 1.32575 1.35536 1.37663 1.38063 1.38874 1.40043 1.43955 1.46272 1.47937 1.50307 1.54752 1.57116 1.59274 1.60487 1.61225 1.65265 1.67541 1.72617 1.75195 1.77630 1.79809 1.82594 1.84144 2.01084 2.02391 2.02870 2.03663 2.09243 2.16122 2.20494 2.26629 2.30667 2.31801 2.33299 2.39401 2.45044 2.45356 2.46522 2.46966 2.58577 2.62535 2.65191 2.69255 2.73634 2.75712 2.76912 2.80581 3.05280 3.07812 3.09316 3.10749 3.11377 3.12938 3.13434 3.13728 3.15281 3.18253 3.18836 3.21505 3.29150 3.30677 3.31260 3.32628 3.35795 3.39128 3.67096 3.67727 3.69516 3.70501 3.73465 3.76281 3.88343 3.89736 3.90192 3.91494 3.93038 3.94280 4.95668 4.97712 4.97818 4.98460 5.00918 5.05289 5.35926 5.37004 5.38733 5.42684 5.43987 5.46033 5.61861 5.63220 5.64627 5.66847 5.67671 5.69778 49.85917 49.88162 49.88454 49.91188 49.92026 49.95210 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.747070 0.413265 0.308659 0.352049 0.373991 0.290578 -0.680139 0.390945 -0.684416 0.279024 0.275839 0.388881 -0.657896 0.331264 -0.681153 0.308410 -0.581818 0.319586 -0.00000 -3.0581 -1.7793 1.2632 3.7568 -26.3678 -41.9649 -39.8477 0.6439 1.3776 -3.6071 9.6924 -5.9048 -3.7876 0.6439 1.3776 -3.6071 6.4887 8.0292 10.5652 -25.7768 0.9079 -4.7030 -15.4140 -18.8644 7.7931 -3.2065 -387.9633 -466.9499 -247.5903 5.0253 22.5808 -18.1850 -28.5080 -9.1597 -26.9318 -148.1605 -133.3104 -131.3522 4.5541 3.7321 21.4044 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES17 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF22 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8434311 RMSD=1.788e-09 PG=C01 [X(H12O6)] 0 -0.7049639763 0.7759429808 1.8552134021 0 -1.3976233808 0.2078377137 1.4263718395 0 -1.005180478 0.9711611158 2.74715863 0 -0.1241369364 1.86154612 0.4980276645 0 0.0476095552 -0.9254743267 -1.696153832 0 1.8369314941 0.7452229259 0.3807059408 0 -2.2877883124 -0.7311122908 0.3549985612 0 -1.7734072986 -0.6490708622 -0.4919656825 0 1.4507381741 -1.9088439549 -1.0972026862 0 2.243965405 -2.2217595166 -1.5395048366 0 -3.2177790782 -0.6565948244 0.1261673412 0 1.7437316511 -1.3691066728 -0.3308244191 0 -0.6922975919 -0.2855593943 -1.7365834542 0 -0.2977871226 0.5693288413 -1.4994085592 0 0.3658592208 2.0378194285 -0.3309535705 0 0.298200854 2.9801161257 -0.5089203902 0 1.9177079607 -0.0736763 0.8923584183 0 1.131801987 -0.0405874726 1.4616468109 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.705,.7759,1.8552;-1.3976,.2078,1.4264;-1.0052,.9712,2.7472;-.1241,1.8615,.498;.0476,-.9255,-1.6962;1.8369,.7452,.3807;-2.2878,-.7311,.355;-1.7734,-.6491,-.492;1.4507,-1.9088,-1.0972;2.244,-2.2218,-1.5395;-3.2178,-.6566,.1262;1.7437,-1.3691,-.3308;-.6923,-.2856,-1.7366;-.2978,.5693,-1.4994;.3659,2.0378,-.331;.2982,2.9801,-.5089;1.9177,-.0737,.8924;1.1318,-.0406,1.4616; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #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 6Agua-solo CONF22 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 378 A 342 A 342 480 378 30 30 298.6271027960 18 18 18 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) -0.0146709111 0.000000 0.993190 0.000000 0.961148 1.575167 0.000000 1.832443 2.284369 2.574415 0.000000 4.009164 3.622604 4.944554 3.551255 0.000000 2.938767 3.441591 3.705232 2.259587 3.210335 0.000000 2.650885 1.679840 3.203942 3.379900 3.114336 4.381043 0.000000 2.946436 2.134368 3.702330 3.162812 2.200584 3.967387 0.994317 0.000000 4.535625 4.354530 5.394912 4.386437 1.815084 3.062259 4.180014 3.514037 0.000000 5.404305 5.287772 6.255172 5.141287 2.555166 3.557509 5.133027 4.439591 0.960602 0.000000 3.369867 2.398070 3.796680 4.006237 3.749122 5.251665 0.960624 1.571100 4.985962 5.920714 0.000000 3.921238 3.929708 4.744191 3.822701 2.222108 2.232790 4.138906 3.593701 0.982088 1.561461 5.033200 0.000000 3.745391 3.277989 4.667032 3.150612 0.979075 3.455782 2.668112 1.688198 2.763415 3.522691 3.159994 3.014046 0.000000 3.385553 3.146507 4.323795 2.385316 1.546753 2.850051 3.014976 2.162613 3.059485 3.775220 3.559739 3.048101 0.970940 0.000000 2.741956 3.089805 3.534443 0.978968 3.278134 2.083583 3.896070 3.438279 4.164163 4.809563 4.506805 3.675007 2.914375 1.990522 0.000000 3.384353 3.782420 4.041875 1.563174 4.089738 2.855499 4.605096 4.178857 5.057306 5.648683 5.098148 4.586613 3.626690 2.673605 0.961339 0.000000 2.920163 3.369843 3.615971 2.840724 3.305030 0.968973 4.290359 3.983938 2.746681 3.261083 5.224947 1.790135 3.710574 3.323014 2.891910 3.729884 0.000000 2.048249 2.541840 2.691258 2.474683 3.454013 1.511006 3.659931 3.553462 3.184307 3.873155 4.591495 2.313520 3.689990 3.344185 2.849537 3.701713 0.970996 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.7792,-.8285,-.8257;-1.8054,.1638,-.8578;-2.521,-1.1525,-1.3439;-1.2292,-1.1992,.8825;1.2982,1.2836,.638;.8029,-1.8487,.1378;-1.4885,1.8007,-.6527;-.7457,1.8017,.0083;2.5142,.6028,-.525;3.4583,.4471,-.4405;-2.0955,2.4984,-.3929;2.0998,-.2599,-.745;.4661,1.445,1.1282;.2272,.5836,1.5072;-.5585,-1.2432,1.5942;-.979,-1.6449,2.3597;1.0134,-1.6818,-.7932;.1492,-1.4329,-1.1595; 1.6731807 1.4225858 1.1406578 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= 342 RedAO= T EigKep= 2.70D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 378 378 378 378 378 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.848323248244 -458.862063046918 -0.013739798674 -458.862156214830 -0.000093167912 -458.862206512057 -0.000050297227 -458.862218042815 -0.000011530757 -458.862218184723 -0.000000141908 -458.862218203398 -0.000000018676 -458.862218207103 -0.000000003704 -458.862218207145 -0.000000000042 -458.862218207 9 4.573233909172e+02 -1.682870033928e+03 4.680719929183e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415284982 LenY= 1415141657 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. PT508.800S Fri Sep 30 02:21:04 2022 -19.14482 -19.14176 -19.12247 -19.12135 -19.11583 -19.10756 -1.03841 -1.02568 -1.01393 -1.01086 -1.00018 -0.98883 -0.56786 -0.55340 -0.53309 -0.53119 -0.52488 -0.51630 -0.43843 -0.42948 -0.40664 -0.39159 -0.38973 -0.36178 -0.34242 -0.33973 -0.32150 -0.31896 -0.31087 -0.30618 -0.00500 0.03065 0.03824 0.04657 0.08165 0.09540 0.10963 0.11039 0.11849 0.13449 0.14757 0.15905 0.16573 0.16885 0.17065 0.18030 0.19105 0.20764 0.21185 0.21338 0.21943 0.23220 0.23715 0.24737 0.25016 0.26214 0.26878 0.27828 0.28470 0.29380 0.31259 0.32186 0.35750 0.39789 0.40621 0.41852 0.47682 0.47957 0.48271 0.49034 0.49860 0.51351 0.52829 0.54064 0.55180 0.55447 0.56961 0.59126 0.60653 0.63400 0.64599 0.66683 0.67379 0.68993 0.70017 0.71360 0.72902 0.75223 0.77213 0.78889 0.80763 0.81032 0.81503 0.82515 0.84159 0.86038 0.86370 0.87112 0.88632 0.89698 0.91268 0.91854 0.92863 0.94258 0.95080 0.97321 0.98014 0.99256 0.99985 1.01741 1.02559 1.04004 1.06116 1.06524 1.07472 1.08984 1.09712 1.11084 1.11701 1.12782 1.14691 1.16105 1.17426 1.18500 1.19449 1.21163 1.22293 1.24053 1.25133 1.27406 1.28445 1.28750 1.29245 1.30914 1.32469 1.34027 1.34862 1.38278 1.40508 1.43173 1.45773 1.47212 1.48231 1.49072 1.52233 1.54181 1.55283 1.56163 1.57766 1.61381 1.65800 1.68745 1.69986 1.71671 1.76379 1.81133 1.81888 1.84627 1.91108 1.92226 1.95740 1.99955 2.01953 2.13993 2.16746 2.19786 2.20690 2.28145 2.65593 2.66557 2.69572 2.72145 2.72669 2.76046 2.79452 2.83251 2.88642 2.90924 2.92512 2.95012 3.06408 3.12388 3.13298 3.14331 3.16714 3.21059 3.22225 3.23401 3.26963 3.29799 3.32434 3.32617 3.34472 3.37251 3.37981 3.39438 3.40490 3.41493 3.43109 3.44258 3.45174 3.46794 3.48008 3.48548 3.49035 3.50598 3.51756 3.52271 3.57721 3.59960 3.78814 3.79064 3.80504 3.83913 3.89849 3.93310 3.98335 4.01638 4.01854 4.05593 4.06950 4.10897 4.12187 4.14781 4.15811 4.18866 4.22468 4.26763 4.31712 4.32114 4.34950 4.37207 4.39238 4.40870 4.61091 4.62701 4.64061 4.64815 4.70645 4.70991 4.80548 4.82345 4.83566 4.85095 4.86202 4.88486 5.04032 5.05774 5.07213 5.08711 5.09574 5.11447 5.14966 5.15509 5.16441 5.17687 5.18417 5.23284 5.23704 5.25418 5.27123 5.27713 5.28183 5.29881 5.31698 5.34634 5.35517 5.36432 5.39123 5.40226 5.42975 5.44396 5.46278 5.46602 5.48012 5.49070 5.49698 5.52491 5.54808 5.57179 5.59395 5.60411 5.61178 5.63061 5.63318 5.69305 5.72112 5.75005 5.76441 5.78253 5.79925 5.80188 5.82341 5.86976 6.90527 6.94932 6.96130 6.98960 6.99486 7.01908 7.03292 7.04094 7.04806 7.06184 7.08496 7.13995 14.33339 14.34387 14.35244 14.36091 14.37922 14.39266 14.39952 14.41000 14.41508 14.42260 14.42804 14.44353 14.44603 14.45468 14.46406 14.47673 14.48157 14.49153 14.66200 14.66854 14.67264 14.67517 14.68391 14.70310 15.03935 15.05602 15.06287 15.08125 15.09249 15.10807 49.98415 50.00310 50.00834 50.03318 50.03761 50.06686 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.690433 0.450280 0.254867 0.350856 0.378393 0.270396 -0.703337 0.459307 -0.667466 0.232617 0.229600 0.418240 -0.671774 0.312353 -0.610652 0.264095 -0.578299 0.300956 -0.00000 -2.8694 -1.6521 1.1598 3.5083 -26.7525 -41.3918 -39.4084 0.6282 1.3960 -3.4527 9.0984 -5.5409 -3.5575 0.6282 1.3960 -3.4527 6.5689 8.2444 10.4543 -24.4139 1.1800 -5.0068 -14.9371 -18.2750 7.4002 -3.0679 -392.4915 -464.6476 -245.9496 5.7158 22.2273 -18.3204 -26.6517 -8.8110 -26.3733 -146.8152 -133.4256 -128.9363 4.5290 3.6728 20.3844 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES17 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF22 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8622182 RMSD=7.765e-09 Dipole=-0.4038821,1.2184225,0.5073763 Quadrupole=1.0315064,0.6120956,-1.643602,-2.3035318,-5.6686813,1.7988887 PG=C01 [X(H12O6)] 0 -0.7049639763 0.7759429808 1.8552134021 0 -1.3976233808 0.2078377137 1.4263718395 0 -1.005180478 0.9711611158 2.74715863 0 -0.1241369364 1.86154612 0.4980276645 0 0.0476095552 -0.9254743267 -1.696153832 0 1.8369314941 0.7452229259 0.3807059408 0 -2.2877883124 -0.7311122908 0.3549985612 0 -1.7734072986 -0.6490708622 -0.4919656825 0 1.4507381741 -1.9088439549 -1.0972026862 0 2.243965405 -2.2217595166 -1.5395048366 0 -3.2177790782 -0.6565948244 0.1261673412 0 1.7437316511 -1.3691066728 -0.3308244191 0 -0.6922975919 -0.2855593943 -1.7365834542 0 -0.2977871226 0.5693288413 -1.4994085592 0 0.3658592208 2.0378194285 -0.3309535705 0 0.298200854 2.9801161257 -0.5089203902 0 1.9177079607 -0.0736763 0.8923584183 0 1.131801987 -0.0405874726 1.4616468109