Gaussian 16 GINC-CIBELES2-211 LAMSABHI Optimization 6Agua-solo CONF6 water 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 scrf=(smd,Solvent=Water) 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:-1.2345,-1.1862,.663;-1.952,-1.7394,.9869;-1.4553,-.2625,.9351;-1.2494,2.5642,-1.6144;-.6392,-.7724,-1.1544;.3753,-1.4775,1.3047;-1.6538,1.4014,1.263;-.9975,1.5794,1.9439;2.3724,-.4635,-.7109;2.0562,-.8636,.1299;-1.2608,1.7683,.4369;2.4655,.4729,-.5099;-.1272,-.3651,-1.8714;.7988,-.4381,-1.5546;-.535,2.2109,-1.0753;-.3786,1.3051,-1.4298;1.3187,-1.5665,1.5601;1.4992,-2.5094,1.4976; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212915/Gau-20795.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212915/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 CONF6 water 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 R18 1 1 1 3 4 5 6 7 7 9 9 9 10 11 13 13 15 17 2 3 6 7 15 13 17 8 11 10 12 14 17 15 14 16 16 18 0.9621 0.988 1.7573 1.7075 0.9621 0.9706 0.9814 0.9623 0.9856 0.9834 0.9622 1.7857 1.756 1.7348 0.9814 1.7458 0.9852 0.962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 3 3 3 8 10 10 12 5 5 14 4 4 11 6 6 10 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 6 6 8 11 11 12 14 14 14 16 16 11 16 16 10 18 18 106.1528 117.7045 105.0186 103.6951 98.9416 104.6108 104.3859 97.2612 99.7942 103.1829 97.9666 97.2013 105.7487 104.7072 98.3634 98.9417 104.6205 105.1075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 1 9 7 9 13 1 1 9 7 9 13 3 6 10 11 14 16 3 6 10 11 14 16 7 17 17 15 13 15 7 17 17 15 13 15 9 14 4 5 1 3 9 14 4 5 1 3 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 172.2342 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.4233 175.0109 172.9438 171.97 173.7089 177.5408 177.9465 176.2752 180.507 173.8795 178.1849 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2 2 6 6 2 2 3 3 3 3 8 8 10 10 12 12 12 12 14 14 5 5 14 14 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 7 7 7 7 17 17 17 17 15 15 15 15 13 13 13 13 17 17 17 17 15 15 15 15 8 11 8 11 10 18 10 18 4 16 4 16 5 16 5 16 6 18 6 18 4 11 4 11 108.8878 -144.4598 -17.927 88.7254 155.429 48.3258 -85.6485 167.2483 109.2137 1.9575 -145.1907 107.5531 -1.5617 97.0335 -106.8486 -8.2534 91.7253 -160.9979 -9.3346 97.9422 -98.8508 9.1062 157.0905 -94.9525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 312 210 293.8421375714 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= 3.26D-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 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00146 0.00213 0.00358 0.00504 0.00598 0.00887 0.00944 0.01516 0.01550 0.01630 0.01892 0.02187 0.02496 0.02774 0.04097 0.04450 0.04822 0.05119 0.05654 0.06092 0.06291 0.06331 0.06551 0.06705 0.07347 0.07417 0.07963 0.08508 0.09311 0.10053 0.11268 0.12666 0.12903 0.14652 0.25036 0.48225 0.49438 0.49938 0.50360 0.51384 0.52993 0.54871 0.55031 0.55045 0.55073 0.55390 0.72198 -5.50473653e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.82326 1.86502 3.38795 3.31985 1.82372 1.84788 1.85592 1.82378 1.86160 1.85995 1.82373 3.47146 3.36842 3.36479 1.85266 3.34690 1.86515 1.82364 1.85941 2.11968 1.96483 1.92438 1.72723 1.84000 1.83381 1.63156 1.92165 1.81149 1.69906 1.83929 1.94408 1.83865 1.73460 1.80885 1.83882 1.95676 2.97822 3.00808 3.03686 2.98384 2.97300 3.00442 3.04595 3.06096 3.05015 3.11549 3.13898 3.10615 1.90180 -2.48285 -0.53057 1.36796 2.30244 0.24827 -1.71808 2.51094 2.06344 0.15516 -2.25127 2.12363 -0.20844 1.53424 -2.06285 -0.32017 2.04790 -2.28030 0.11730 2.07228 -2.01729 -0.02033 2.42180 -1.86443 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00002 -0.00007 -0.00009 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00028 0.00002 0.00024 -0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00050 0.00035 -0.00028 -0.00017 0.00003 -0.00002 -0.00014 -0.00053 0.00004 -0.00011 0.00008 -0.00050 0.00000 -0.00006 0.00004 -0.00004 -0.00031 0.00001 0.00010 0.00008 0.00003 0.00001 0.00012 -0.00017 0.00011 -0.00007 -0.00032 -0.00012 -0.00005 -0.00077 -0.00088 -0.00047 -0.00057 0.00021 0.00057 0.00008 0.00043 0.00025 0.00043 -0.00006 0.00012 0.00008 -0.00002 0.00023 0.00013 -0.00091 -0.00107 -0.00031 -0.00047 0.00032 -0.00021 0.00029 -0.00025 -0.00000 -0.00002 -0.00010 0.00019 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00020 0.00005 -0.00024 0.00001 0.00021 -0.00003 -0.00001 0.00004 -0.00023 0.00028 0.00003 0.00003 0.00000 0.00000 -0.00019 -0.00015 0.00001 0.00012 0.00017 -0.00016 -0.00000 0.00016 0.00000 0.00002 -0.00009 -0.00021 -0.00000 0.00001 -0.00000 0.00000 -0.00025 0.00024 -0.00016 0.00016 -0.00009 0.00008 0.00003 -0.00002 -0.00003 0.00003 0.00001 -0.00026 -0.00021 -0.00013 -0.00007 -0.00025 -0.00027 -0.00021 -0.00023 -0.00002 0.00016 0.00007 0.00025 0.00003 0.00005 0.00024 0.00026 0.00023 0.00006 0.00017 0.00000 0.00000 0.00000 -0.00016 0.00010 0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00008 0.00007 0.00000 -0.00000 0.00019 -0.00002 0.00000 0.00003 -0.00073 0.00063 -0.00026 -0.00014 0.00003 -0.00002 -0.00033 -0.00068 0.00005 0.00002 0.00025 -0.00066 0.00000 0.00010 0.00004 -0.00001 -0.00040 -0.00021 0.00010 0.00009 0.00003 0.00001 -0.00013 0.00006 -0.00005 0.00008 -0.00041 -0.00004 -0.00003 -0.00079 -0.00091 -0.00044 -0.00056 -0.00005 0.00036 -0.00005 0.00036 -0.00000 0.00015 -0.00027 -0.00011 0.00006 0.00014 0.00030 0.00038 -0.00088 -0.00102 -0.00007 -0.00021 0.00055 -0.00016 0.00047 -0.00024 1.82326 1.86502 3.38779 3.31995 1.82372 1.84787 1.85594 1.82378 1.86160 1.85995 1.82374 3.47154 3.36849 3.36479 1.85265 3.34709 1.86513 1.82364 1.85944 2.11895 1.96546 1.92412 1.72709 1.84003 1.83379 1.63122 1.92097 1.81154 1.69908 1.83954 1.94342 1.83865 1.73469 1.80889 1.83881 1.95635 2.97802 3.00817 3.03696 2.98387 2.97301 3.00428 3.04601 3.06091 3.05023 3.11508 3.13894 3.10613 1.90101 -2.48376 -0.53101 1.36740 2.30238 0.24863 -1.71814 2.51130 2.06344 0.15531 -2.25153 2.12352 -0.20837 1.53438 -2.06254 -0.31979 2.04702 -2.28131 0.11723 2.07208 -2.01674 -0.02049 2.42226 -1.86467 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000007 0.001518 0.000429 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.630428e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 3 4 5 6 7 7 9 9 9 10 11 13 13 15 17 2 3 6 7 15 13 17 8 11 10 12 14 17 15 14 16 16 18 0.9648 0.9869 1.7928 1.7568 0.9651 0.9779 0.9821 0.9651 0.9851 0.9842 0.9651 1.837 1.7825 1.7806 0.9804 1.7711 0.987 0.965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 3 3 3 8 10 10 12 5 5 14 4 4 11 6 6 10 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 6 6 8 11 11 12 14 14 14 16 16 11 16 16 10 18 18 106.5364 121.4484 112.5764 110.2589 98.9631 105.4242 105.0695 93.4813 110.1027 103.7909 97.349 105.3835 111.3874 105.3468 99.3851 103.6394 105.3569 112.1139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 1 1 9 7 9 13 1 1 9 7 9 3 6 10 11 14 16 3 6 10 11 14 7 17 17 15 13 15 7 17 17 15 13 9 14 4 5 1 3 9 14 4 5 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 170.6396 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.3501 173.9993 170.9614 170.3402 172.1405 174.52 175.38 174.7606 178.5043 179.8503 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2 2 6 6 2 2 3 3 3 3 8 8 10 10 12 12 12 12 14 14 5 5 14 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 7 7 7 7 17 17 17 17 15 15 15 15 13 13 13 13 17 17 17 17 15 15 15 8 11 8 11 10 18 10 18 4 16 4 16 5 16 5 16 6 18 6 18 4 11 4 108.9652 -142.2569 -30.3996 78.3783 131.9198 14.2247 -98.4388 143.866 118.2267 8.89 -128.988 121.6753 -11.9425 87.9052 -118.1925 -18.3447 117.3362 -130.6513 6.7207 118.7332 -115.5823 -1.1649 138.7589 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0143666607 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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:-1.2345,-1.1862,.663;-1.952,-1.7394,.9869;-1.4553,-.2625,.9351;-1.2494,2.5642,-1.6144;-.6392,-.7724,-1.1544;.3753,-1.4775,1.3047;-1.6538,1.4014,1.263;-.9975,1.5794,1.9439;2.3724,-.4635,-.7109;2.0562,-.8636,.1299;-1.2608,1.7683,.4369;2.4655,.4729,-.5099;-.1272,-.3651,-1.8714;.7988,-.4381,-1.5546;-.535,2.2109,-1.0753;-.3786,1.3051,-1.4298;1.3187,-1.5665,1.5601;1.4992,-2.5094,1.4976; 0.000000 0.962120 0.000000 0.988004 1.559080 0.000000 4.387722 5.077487 3.812090 0.000000 1.956709 2.691410 2.300487 3.422930 0.000000 1.757322 2.363463 2.228041 5.243641 2.752087 0.000000 2.689204 3.167029 1.707471 3.129642 3.405709 3.522396 0.000000 3.057000 3.583452 2.149304 3.700581 3.906212 3.411345 0.962304 0.000000 3.926792 4.817742 4.171480 4.806269 3.059718 3.013200 4.856399 4.751538 0.000000 3.349156 4.191269 3.652453 5.071367 2.987116 2.140659 4.492037 4.310849 0.983374 0.000000 2.963288 3.617212 2.100007 2.200286 3.061681 3.737006 0.985613 1.541416 4.415735 4.245438 0.000000 4.221169 5.162225 4.242822 4.403809 3.406647 3.386099 4.579735 4.386040 0.962224 1.537232 4.057088 0.000000 2.885094 3.659033 3.106627 3.147377 0.970642 3.402647 3.908426 4.369754 2.757601 3.003464 3.341401 3.045962 0.000000 3.100306 3.964774 3.363134 3.634852 1.529635 3.071752 4.163902 4.419963 1.785687 2.144666 3.616133 2.167748 0.981399 0.000000 3.879647 4.676061 3.317583 0.962133 2.986183 4.483041 2.715619 3.118992 3.967152 4.197556 1.734793 3.513321 2.726907 3.004341 0.000000 3.364349 4.193398 3.034654 1.541979 2.111771 3.973471 2.981004 3.440870 3.348494 3.614371 2.115985 3.102799 1.745774 2.107229 0.985232 0.000000 2.732847 3.325060 3.128368 5.808214 3.439913 0.981415 4.211086 3.925403 2.735786 1.755997 4.363135 3.123990 3.912758 3.353409 4.964987 4.479556 0.000000 3.149731 3.572773 3.754300 6.555973 3.824095 1.537960 5.029082 4.811534 3.134629 2.211247 5.200199 3.722630 4.312073 3.754636 5.748032 5.161996 0.962033 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:.1298,1.5137,1.0405;.0996,2.2994,1.5949;-.6417,1.5803,.4269;-2.9588,-1.4112,-.0355;-.064,-.3843,1.4751;1.5265,1.3047,-.0053;-1.9238,1.4677,-.6951;-1.5006,1.6378,-1.5425;1.8095,-1.6367,-.5947;2.0224,-.6778,-.6425;-2.0587,.4915,-.6762;1.2283,-1.7903,-1.346;-.1303,-1.3437,1.3433;.5963,-1.5336,.7116;-2.1359,-1.2326,-.5009;-1.434,-1.3388,.1822;2.2665,1.0607,-.6019;3.0588,1.1903,-.0718; 1.7490966 1.3198407 0.9870529 -19.12611 -19.12365 -19.12342 -19.12270 -19.12158 -19.11531 -1.02877 -1.01968 -1.01568 -1.00607 -1.00447 -0.99372 -0.54216 -0.53420 -0.53037 -0.52930 -0.52711 -0.52102 -0.43688 -0.41881 -0.40583 -0.40304 -0.39169 -0.37577 -0.32868 -0.32502 -0.32329 -0.32216 -0.32103 -0.31553 0.00866 0.04966 0.05287 0.06891 0.08381 0.10145 0.11622 0.11857 0.12279 0.14780 0.14985 0.15847 0.16300 0.16728 0.17649 0.18891 0.19220 0.20049 0.20967 0.22591 0.23499 0.23719 0.24682 0.25585 0.25803 0.27435 0.27797 0.28372 0.29052 0.29970 0.36317 0.36845 0.37006 0.40332 0.45492 0.47979 0.50364 0.51224 0.52796 0.53419 0.54328 0.55372 0.57731 0.60502 0.61919 0.62521 0.64653 0.66636 0.92541 0.93718 0.94896 0.95871 0.97848 0.98498 0.99132 1.00755 1.00854 1.02708 1.05474 1.06670 1.07676 1.09097 1.09867 1.10423 1.11224 1.13072 1.17962 1.20647 1.26381 1.27424 1.29283 1.30153 1.31415 1.32116 1.36419 1.38121 1.38878 1.39763 1.40941 1.41989 1.43535 1.47218 1.49355 1.54171 1.56345 1.58859 1.60414 1.62472 1.62616 1.69070 1.69946 1.73397 1.76007 1.76864 1.79429 1.83764 2.01358 2.02887 2.03239 2.04041 2.06480 2.21207 2.29240 2.31119 2.33009 2.37603 2.38314 2.45612 2.55626 2.62864 2.63278 2.63620 2.64626 2.70682 2.72151 2.75758 2.77151 2.78527 2.78716 2.83925 3.06643 3.07885 3.08909 3.09193 3.09947 3.11708 3.13092 3.14293 3.14903 3.16439 3.18348 3.19885 3.28561 3.30468 3.32132 3.33190 3.34827 3.38719 3.66167 3.69894 3.71170 3.72379 3.74716 3.75503 3.89004 3.90534 3.92163 3.93225 3.93911 3.95615 4.99840 5.00348 5.01013 5.02022 5.03334 5.05757 5.36980 5.38733 5.41153 5.42348 5.43672 5.48961 5.66085 5.66472 5.66980 5.67403 5.69018 5.71930 49.87821 49.88588 49.90285 49.91895 49.93672 49.96895 1-A. -0.3802 4.0389 0.1767 4.0606 -40.0717 -43.5728 -40.8039 8.6388 1.7870 7.3026 1.4111 -2.0900 0.6789 8.6388 1.7870 7.3026 0.5332 27.7369 -10.5103 -2.8930 -0.0205 21.6489 -2.7254 17.0406 5.5001 10.9449 -608.7443 -506.0521 -215.7731 133.3187 8.2157 34.7559 44.8395 8.6720 30.0773 -245.2637 -172.7192 -108.3061 0.7558 4.5919 -19.5123 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:-1.2142,-1.1451,.6971;-1.9172,-1.7864,.8567;-1.5643,-.2676,.9828;-1.1986,2.7146,-1.608;-.5556,-.6946,-.9803;.4622,-1.4346,1.2628;-2.0029,1.4117,1.2546;-1.5728,1.7446,2.0518;2.5355,-.7951,-.9502;2.2188,-1.0431,-.0519;-1.5151,1.8213,.5031;3.0266,.0263,-.8252;-.1086,-.2885,-1.7494;.8442,-.4316,-1.5683;-.6182,2.2977,-.9594;-.4187,1.4027,-1.3246;1.4189,-1.4781,1.4805;1.5832,-2.3962,1.7282; 0.000000 0.964826 0.000000 0.986927 1.564276 0.000000 4.495662 5.181691 3.967351 0.000000 1.857497 2.533827 2.247960 3.525653 0.000000 1.792828 2.439276 2.355175 5.311906 2.571975 0.000000 2.733062 3.223818 1.756791 3.246387 3.394924 3.765390 0.000000 3.211513 3.743601 2.278576 3.804613 4.022134 3.856284 0.965105 0.000000 4.110514 4.906489 4.563186 5.166669 3.092872 3.099189 5.507068 5.686780 0.000000 3.515248 4.299330 3.997942 5.312325 2.946294 2.228773 5.055246 5.154855 0.984242 0.000000 2.987848 3.647143 2.143836 2.314106 3.074169 3.884280 0.985117 1.551646 5.036321 4.738615 0.000000 4.655517 5.527672 4.942804 5.068803 3.657290 3.615266 5.616124 5.690681 0.965078 1.547263 5.060972 0.000000 2.818021 3.507987 3.095805 3.197928 0.977855 3.273029 3.937315 4.552558 2.808319 2.977872 3.391576 3.283702 0.000000 3.142965 3.916781 3.512243 3.751492 1.540911 3.027755 4.412773 4.866501 1.837015 2.136104 3.864276 2.350464 0.980383 0.000000 3.866799 4.654611 3.353862 0.965072 2.993041 4.476177 2.757600 3.206950 4.417170 4.475860 1.780570 4.296775 2.751758 3.155761 0.000000 3.348343 4.144132 3.070271 1.552326 2.129804 3.939701 3.026875 3.584499 3.701035 3.815505 2.172038 3.743525 1.771102 2.240355 0.986996 0.000000 2.767287 3.407862 3.257641 5.828317 3.250830 0.982113 4.484478 4.434201 2.760701 1.782489 4.522097 3.188099 3.765690 3.274233 4.935575 4.420897 0.000000 3.233250 3.658399 3.872066 6.707415 3.847815 1.548489 5.252073 5.216412 3.262545 2.324574 5.374683 3.804154 4.404321 3.908020 5.839736 5.268668 0.965028 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:-.2538,1.5099,.9552;-.4034,2.1703,1.6424;-1.0922,1.4476,.4382;-2.5528,-2.1961,-.1364;.0595,-.2933,1.2727;1.1992,1.5639,-.0937;-2.5033,1.0271,-.5201;-2.4202,1.3858,-1.4123;2.5179,-1.2287,-.3543;2.3823,-.2716,-.5396;-2.3442,.0592,-.611;2.3752,-1.6707,-1.2002;.1899,-1.2607,1.2162;1.0095,-1.3555,.6866;-1.8736,-1.6573,-.5605;-1.1368,-1.603,.0939;1.9572,1.4513,-.708;2.6497,2.0312,-.3683; 1.8369739 1.1773305 0.8857853 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= 3.54D-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 -1.49578719e-01 1.58901160e+00 6.95080576e-02 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 0.001695078 -0.000342045 -0.002198044 -0.001960342 -0.001885386 0.000724029 -0.000751100 0.000759196 0.000173481 -0.002062864 0.002094331 -0.002030070 -0.002074858 -0.001774497 0.003308401 -0.002937623 -0.000025162 -0.000938320 -0.002225682 -0.000160479 0.000310627 0.001484362 0.001157147 0.003042616 0.001208593 -0.001359054 -0.002408158 -0.000400678 -0.000845940 0.001739407 0.000770791 0.000799869 -0.001269233 0.001353778 0.003367902 0.000225055 -0.000176188 0.000403298 -0.002773465 0.001624801 -0.000414218 0.000048948 0.001290923 0.001341913 0.001539449 0.000096995 -0.001715304 -0.001196285 0.001827331 0.001968020 0.001096176 0.001236683 -0.003369592 0.000605386 0.003369592 0.001650622 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.877613879871 -458.877614394673 -0.000000514802 -458.877614395630 -0.000000000957 -458.877614400703 -0.000000005072 -458.877614400807 -0.000000000104 -458.877614400818 -0.000000000011 -458.877614401 6 4.572898169272e+02 -1.661358785334e+03 4.571570566950e+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) PT7864.100S Fri Sep 30 02:53:57 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 -0.789735 0.344435 0.439895 0.320862 0.357589 0.425321 -0.726994 0.308966 -0.725149 0.422378 0.426958 0.307717 -0.744469 0.391799 -0.757937 0.421826 -0.739856 0.316395 -0.00000 -19.12945 -19.12447 -19.12445 -19.12248 -19.12162 -19.11355 -1.02647 -1.01693 -1.01292 -1.00591 -1.00343 -0.99233 -0.54382 -0.53564 -0.53101 -0.52927 -0.52612 -0.51958 -0.43645 -0.41705 -0.40423 -0.40076 -0.38794 -0.37141 -0.33053 -0.32512 -0.32314 -0.32243 -0.32109 -0.31547 0.00996 0.04541 0.05327 0.07307 0.08051 0.10353 0.11096 0.12106 0.12242 0.14624 0.14955 0.15386 0.16100 0.16404 0.17363 0.18435 0.19302 0.20113 0.21487 0.22271 0.23047 0.23276 0.24616 0.25080 0.25939 0.27014 0.27530 0.28294 0.28526 0.29216 0.34520 0.35021 0.36017 0.36763 0.44937 0.46494 0.49551 0.50330 0.51789 0.52388 0.54086 0.55481 0.57181 0.60204 0.61063 0.61741 0.62979 0.65749 0.92806 0.94078 0.95171 0.96089 0.97753 0.99061 0.99996 1.00856 1.00999 1.03664 1.04564 1.06818 1.07536 1.08201 1.09371 1.09535 1.10205 1.10834 1.19702 1.24376 1.26089 1.27450 1.28347 1.29610 1.30918 1.31565 1.33792 1.34653 1.36699 1.38861 1.39789 1.40422 1.42287 1.45610 1.45978 1.54542 1.55401 1.58941 1.60147 1.60545 1.63135 1.65792 1.68875 1.73889 1.76838 1.77329 1.79106 1.82739 2.01402 2.02012 2.03256 2.03562 2.05520 2.21412 2.27582 2.29248 2.30100 2.34059 2.36001 2.42415 2.53943 2.57037 2.58320 2.58912 2.59661 2.68895 2.70463 2.72574 2.73606 2.74546 2.78908 2.80939 3.06603 3.07297 3.08486 3.09149 3.09881 3.11409 3.12514 3.13192 3.14909 3.15325 3.17670 3.20420 3.28752 3.30507 3.31137 3.32170 3.34082 3.37325 3.67106 3.68368 3.70451 3.72123 3.73079 3.74246 3.88624 3.90044 3.90389 3.91522 3.93291 3.93559 4.98776 4.99365 5.00021 5.00721 5.02411 5.03328 5.34800 5.37081 5.40000 5.41524 5.42465 5.47833 5.64409 5.64812 5.65138 5.66538 5.68153 5.73475 49.86470 49.87769 49.89131 49.90489 49.91564 49.95182 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 -0.777301 0.344686 0.435429 0.321410 0.384617 0.413199 -0.731405 0.316842 -0.726947 0.412770 0.417339 0.310391 -0.789455 0.411493 -0.744506 0.412027 -0.731974 0.321385 -0.00000 -3.42578952e-01 1.53749215e+00 -2.42616473e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8707 3.9079 -0.6167 4.0510 -42.4823 -33.6632 -40.3209 7.8953 -1.5108 7.1798 -3.6602 5.1589 -1.4988 7.8953 -1.5108 7.1798 -2.1665 19.8307 -5.5200 -2.8917 4.8556 -7.2014 -5.6466 15.9822 4.9500 19.0908 -928.6167 -444.0516 -186.9213 152.6994 -6.2513 40.4189 36.4012 1.5652 31.7574 -169.9739 -156.7967 -106.1683 -0.0568 -15.0992 -36.0405 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8776144 5.282E-9 1.12E-5 -1.6965816,5.0196725,-3.3230908,3.2002944,1.6558589,-6.5839806 C01 [X(H12O6)] -0.6353306 -0.354063 1.4181324 -0.000008900 0.000024533 0.000004685 0.000010699 -0.000004471 -0.000006874 -0.000006303 -0.000023385 -0.000026332 0.000006463 -0.000005268 0.000001069 0.000006541 -0.000007472 0.000004018 0.000000108 -0.000006262 0.000000183 0.000001699 0.000002376 0.000004174 -0.000010811 0.000004471 -0.000017972 0.000012376 0.000005225 0.000013484 -0.000007648 -0.000002154 -0.000000483 0.000000587 0.000011795 -0.000011395 -0.000003821 -0.000004024 0.000008538 0.000008443 0.000008931 0.000001798 0.000012575 -0.000009793 0.000012066 -0.000003072 -0.000025412 0.000008857 0.000004218 0.000030095 -0.000008526 -0.000022282 -0.000008897 0.000012140 -0.000000871 0.000009712 0.000000570 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:-1.2142,-1.1451,.6971;-1.9172,-1.7864,.8567;-1.5643,-.2676,.9828;-1.1986,2.7146,-1.608;-.5556,-.6946,-.9803;.4622,-1.4346,1.2628;-2.0029,1.4117,1.2546;-1.5728,1.7446,2.0518;2.5355,-.7951,-.9502;2.2188,-1.0431,-.0519;-1.5151,1.8213,.5031;3.0266,.0263,-.8252;-.1086,-.2885,-1.7494;.8442,-.4316,-1.5683;-.6182,2.2977,-.9594;-.4187,1.4027,-1.3246;1.4189,-1.4781,1.4805;1.5832,-2.3962,1.7282; Gaussian 16 GINC-CIBELES2-211 LAMSABHI Optimization 6Agua-solo CONF6 water 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:-1.2142,-1.1451,.6971;-1.9172,-1.7864,.8567;-1.5643,-.2676,.9828;-1.1986,2.7146,-1.608;-.5556,-.6946,-.9803;.4622,-1.4346,1.2628;-2.0029,1.4117,1.2546;-1.5728,1.7446,2.0518;2.5355,-.7951,-.9502;2.2188,-1.0431,-.0519;-1.5151,1.8213,.5031;3.0266,.0263,-.8252;-.1086,-.2885,-1.7494;.8442,-.4316,-1.5683;-.6182,2.2977,-.9594;-.4187,1.4027,-1.3246;1.4189,-1.4781,1.4805;1.5832,-2.3962,1.7282; Optimization 6Agua-solo CONF6 water 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/water/CONF6/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 3 4 5 6 7 7 9 9 9 10 11 13 13 15 17 2 3 6 7 15 13 17 8 11 10 12 14 17 15 14 16 16 18 0.9648 0.9869 1.7928 1.7568 0.9651 0.9779 0.9821 0.9651 0.9851 0.9842 0.9651 1.837 1.7825 1.7806 0.9804 1.7711 0.987 0.965 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 3 3 3 8 10 10 12 5 5 14 4 4 11 6 6 10 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 6 6 8 11 11 12 14 14 14 16 16 11 16 16 10 18 18 106.5364 121.4484 112.5764 110.2589 98.9631 105.4242 105.0695 93.4813 110.1027 103.7909 97.349 105.3835 111.3874 105.3468 99.3851 103.6394 105.3569 112.1139 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 1 9 7 9 13 1 1 9 7 9 13 3 6 10 11 14 16 3 6 10 11 14 16 7 17 17 15 13 15 7 17 17 15 13 15 9 14 4 5 1 3 9 14 4 5 1 3 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 170.6396 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.3501 173.9993 170.9614 170.3402 172.1405 174.52 175.38 174.7606 178.5043 179.8503 177.9694 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2 2 6 6 2 2 3 3 3 3 8 8 10 10 12 12 12 12 14 14 5 5 14 14 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 7 7 7 7 17 17 17 17 15 15 15 15 13 13 13 13 17 17 17 17 15 15 15 15 8 11 8 11 10 18 10 18 4 16 4 16 5 16 5 16 6 18 6 18 4 11 4 11 108.9652 -142.2569 -30.3996 78.3783 131.9198 14.2247 -98.4388 143.866 118.2267 8.89 -128.988 121.6753 -11.9425 87.9052 -118.1925 -18.3447 117.3362 -130.6513 6.7207 118.7332 -115.5823 -1.1649 138.7589 -106.8237 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00055 0.00072 0.00110 0.00206 0.00246 0.00328 0.00379 0.00550 0.00657 0.00701 0.00830 0.00937 0.01044 0.01141 0.01202 0.01253 0.01293 0.01478 0.01544 0.01600 0.01686 0.01770 0.01946 0.01984 0.02020 0.02139 0.02256 0.03083 0.04852 0.06063 0.06275 0.06385 0.07170 0.08087 0.08527 0.19273 0.42791 0.44505 0.44835 0.45395 0.45808 0.46916 0.47755 0.52666 0.52682 0.52716 0.52727 0.52850 Angle between quadratic step and forces= 53.23 degrees. 1 2 0.00149411 0.00000096 0.00000066 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.82326 1.86502 3.38795 3.31985 1.82372 1.84788 1.85592 1.82378 1.86160 1.85995 1.82373 3.47146 3.36842 3.36479 1.85266 3.34690 1.86515 1.82364 1.85941 2.11968 1.96483 1.92438 1.72723 1.84000 1.83381 1.63156 1.92165 1.81149 1.69906 1.83929 1.94408 1.83865 1.73460 1.80885 1.83882 1.95676 2.97822 3.00808 3.03686 2.98384 2.97300 3.00442 3.04595 3.06096 3.05015 3.11549 3.13898 3.10615 1.90180 -2.48285 -0.53057 1.36796 2.30244 0.24827 -1.71808 2.51094 2.06344 0.15516 -2.25127 2.12363 -0.20844 1.53424 -2.06285 -0.32017 2.04790 -2.28030 0.11730 2.07228 -2.01729 -0.02033 2.42180 -1.86443 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00009 -0.00033 0.00066 -0.00001 0.00001 -0.00000 -0.00002 0.00006 0.00000 -0.00001 -0.00033 0.00008 -0.00110 0.00002 0.00022 -0.00006 -0.00002 0.00014 -0.00166 0.00197 0.00080 -0.00010 -0.00005 0.00000 -0.00065 -0.00087 -0.00002 0.00008 0.00144 -0.00037 -0.00001 0.00078 0.00001 0.00008 -0.00100 -0.00048 0.00016 0.00028 0.00006 0.00011 -0.00072 0.00023 0.00005 0.00031 0.00022 0.00008 0.00035 -0.00030 -0.00028 -0.00009 -0.00007 -0.00070 0.00040 0.00008 0.00118 -0.00015 -0.00043 0.00065 0.00037 -0.00001 0.00037 0.00034 0.00072 -0.00120 -0.00144 -0.00014 -0.00038 0.00021 -0.00008 0.00002 -0.00026 -0.00002 -0.00009 -0.00033 0.00066 -0.00001 0.00001 -0.00000 -0.00002 0.00006 0.00000 -0.00001 -0.00033 0.00008 -0.00110 0.00002 0.00022 -0.00006 -0.00002 0.00014 -0.00166 0.00197 0.00080 -0.00010 -0.00005 0.00000 -0.00065 -0.00087 -0.00002 0.00008 0.00144 -0.00037 -0.00001 0.00078 0.00001 0.00008 -0.00100 -0.00048 0.00016 0.00028 0.00006 0.00011 -0.00072 0.00023 0.00005 0.00031 0.00021 0.00008 0.00035 -0.00030 -0.00028 -0.00009 -0.00007 -0.00070 0.00040 0.00008 0.00118 -0.00015 -0.00043 0.00065 0.00037 -0.00001 0.00037 0.00034 0.00072 -0.00120 -0.00144 -0.00014 -0.00038 0.00021 -0.00008 0.00002 -0.00026 1.82324 1.86493 3.38763 3.32051 1.82371 1.84789 1.85592 1.82376 1.86166 1.85995 1.82372 3.47113 3.36850 3.36369 1.85267 3.34712 1.86509 1.82362 1.85955 2.11802 1.96680 1.92518 1.72713 1.83995 1.83381 1.63091 1.92078 1.81147 1.69914 1.84073 1.94370 1.83864 1.73537 1.80886 1.83890 1.95575 2.97774 3.00823 3.03715 2.98390 2.97310 3.00370 3.04618 3.06101 3.05046 3.11570 3.13906 3.10650 1.90150 -2.48313 -0.53066 1.36789 2.30173 0.24867 -1.71800 2.51212 2.06330 0.15473 -2.25061 2.12401 -0.20844 1.53461 -2.06251 -0.31945 2.04670 -2.28174 0.11716 2.07190 -2.01709 -0.02041 2.42182 -1.86468 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000007 0.003897 0.001494 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.805288e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 288.0399805168 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) -0.0136330841 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.964826 0.000000 0.986927 1.564276 0.000000 4.495662 5.181691 3.967351 0.000000 1.857497 2.533827 2.247960 3.525653 0.000000 1.792828 2.439276 2.355175 5.311906 2.571975 0.000000 2.733062 3.223818 1.756791 3.246387 3.394924 3.765390 0.000000 3.211513 3.743601 2.278576 3.804613 4.022134 3.856284 0.965105 0.000000 4.110514 4.906489 4.563186 5.166669 3.092872 3.099189 5.507068 5.686780 0.000000 3.515248 4.299330 3.997942 5.312325 2.946294 2.228773 5.055246 5.154855 0.984242 0.000000 2.987848 3.647143 2.143836 2.314106 3.074169 3.884280 0.985117 1.551646 5.036321 4.738615 0.000000 4.655517 5.527672 4.942804 5.068803 3.657290 3.615266 5.616124 5.690681 0.965078 1.547263 5.060972 0.000000 2.818021 3.507987 3.095805 3.197928 0.977855 3.273029 3.937315 4.552558 2.808319 2.977872 3.391576 3.283702 0.000000 3.142965 3.916781 3.512243 3.751492 1.540911 3.027755 4.412773 4.866501 1.837015 2.136104 3.864276 2.350464 0.980383 0.000000 3.866799 4.654611 3.353862 0.965072 2.993041 4.476177 2.757600 3.206950 4.417170 4.475860 1.780570 4.296775 2.751758 3.155761 0.000000 3.348343 4.144132 3.070271 1.552326 2.129804 3.939701 3.026875 3.584499 3.701035 3.815505 2.172038 3.743525 1.771102 2.240355 0.986996 0.000000 2.767287 3.407862 3.257641 5.828317 3.250830 0.982113 4.484478 4.434201 2.760701 1.782489 4.522097 3.188099 3.765690 3.274233 4.935575 4.420897 0.000000 3.233250 3.658399 3.872066 6.707415 3.847815 1.548489 5.252073 5.216412 3.262545 2.324574 5.374683 3.804154 4.404321 3.908020 5.839736 5.268668 0.965028 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:-.2538,1.5099,.9552;-.4034,2.1703,1.6424;-1.0922,1.4476,.4382;-2.5528,-2.1961,-.1364;.0595,-.2933,1.2727;1.1992,1.5639,-.0937;-2.5033,1.0271,-.5201;-2.4202,1.3858,-1.4123;2.5179,-1.2287,-.3543;2.3823,-.2716,-.5396;-2.3442,.0592,-.611;2.3752,-1.6707,-1.2002;.1899,-1.2607,1.2162;1.0095,-1.3555,.6866;-1.8736,-1.6573,-.5605;-1.1368,-1.603,.0939;1.9572,1.4513,-.708;2.6497,2.0312,-.3683; 1.8369739 1.1773305 0.8857853 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= 3.54D-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 -458.877614400814 -458.877614401 1 4.572898171087e+02 -1.661358767396e+03 4.571570385756e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 5484 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929611. 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= 2.52D+01 1.34D+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= 1.18D+00 2.00D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 1.03D-02 1.04D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 3.32D-05 5.90D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 5.57D-08 2.13D-05. 28 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 6.48D-11 9.57D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 4.78D-14 2.56D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 301 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.444 -0.283 65.918 0.373 0.881 60.942 60.132 0.099 61.292 0.152 1.349 57.308 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1328.600S Fri Sep 30 02:56:49 2022 -19.12945 -19.12447 -19.12445 -19.12248 -19.12162 -19.11355 -1.02647 -1.01693 -1.01292 -1.00591 -1.00343 -0.99233 -0.54382 -0.53564 -0.53101 -0.52927 -0.52612 -0.51958 -0.43645 -0.41705 -0.40423 -0.40076 -0.38794 -0.37141 -0.33053 -0.32512 -0.32314 -0.32243 -0.32109 -0.31547 0.00996 0.04541 0.05327 0.07307 0.08051 0.10353 0.11096 0.12106 0.12242 0.14624 0.14955 0.15386 0.16100 0.16404 0.17363 0.18435 0.19302 0.20113 0.21487 0.22271 0.23047 0.23276 0.24616 0.25080 0.25939 0.27014 0.27530 0.28294 0.28526 0.29216 0.34520 0.35021 0.36017 0.36763 0.44937 0.46494 0.49551 0.50330 0.51789 0.52388 0.54086 0.55481 0.57181 0.60204 0.61063 0.61741 0.62979 0.65749 0.92806 0.94078 0.95171 0.96089 0.97753 0.99061 0.99996 1.00856 1.00999 1.03664 1.04564 1.06818 1.07536 1.08201 1.09371 1.09535 1.10205 1.10834 1.19702 1.24376 1.26089 1.27450 1.28347 1.29610 1.30918 1.31565 1.33792 1.34653 1.36699 1.38861 1.39789 1.40422 1.42287 1.45610 1.45978 1.54542 1.55401 1.58941 1.60147 1.60545 1.63135 1.65792 1.68875 1.73889 1.76838 1.77329 1.79106 1.82739 2.01402 2.02012 2.03256 2.03562 2.05520 2.21412 2.27582 2.29248 2.30100 2.34059 2.36001 2.42415 2.53943 2.57037 2.58320 2.58912 2.59661 2.68895 2.70463 2.72574 2.73606 2.74546 2.78908 2.80939 3.06603 3.07297 3.08486 3.09149 3.09881 3.11409 3.12514 3.13192 3.14909 3.15325 3.17670 3.20420 3.28752 3.30507 3.31137 3.32170 3.34082 3.37325 3.67106 3.68368 3.70451 3.72123 3.73079 3.74246 3.88624 3.90044 3.90389 3.91522 3.93291 3.93559 4.98776 4.99365 5.00021 5.00721 5.02411 5.03328 5.34800 5.37081 5.40000 5.41524 5.42465 5.47833 5.64409 5.64812 5.65138 5.66538 5.68153 5.73475 49.86470 49.87769 49.89131 49.90489 49.91564 49.95182 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 -0.777301 0.344686 0.435429 0.321410 0.384617 0.413199 -0.731405 0.316842 -0.726947 0.412770 0.417339 0.310391 -0.789455 0.411493 -0.744506 0.412027 -0.731974 0.321385 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.002814 0.002776 -0.003785 0.006654 -0.011069 0.002610 -0.00000 -3.42578851e-01 1.53749212e+00 -2.42616507e-01 6.54442052e+01 -2.83232325e-01 6.59183617e+01 3.72994846e-01 8.80810220e-01 6.09416135e+01 -13.0826 -0.0006 0.0010 0.0010 5.4784 17.9956 32.1569 34.8633 53.5318 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 31.0503 34.0255 53.1931 69.7074 90.6274 173.6681 186.3371 194.1298 212.9872 214.8035 224.4854 230.5972 237.8442 245.9800 255.6149 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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 scrf=(smd,Solvent=Water) 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:-1.2142,-1.1451,.6971;-1.9172,-1.7864,.8567;-1.5643,-.2676,.9828;-1.1986,2.7146,-1.608;-.5556,-.6946,-.9803;.4622,-1.4346,1.2628;-2.0029,1.4117,1.2546;-1.5728,1.7446,2.0518;2.5355,-.7951,-.9502;2.2188,-1.0431,-.0519;-1.5151,1.8213,.5031;3.0266,.0263,-.8252;-.1086,-.2885,-1.7494;.8442,-.4316,-1.5683;-.6182,2.2977,-.9594;-.4187,1.4027,-1.3246;1.4189,-1.4781,1.4805;1.5832,-2.3962,1.7282; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-solo CONF6 water 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 30 288.0399805168 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) -0.0136330841 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964826 0.000000 0.986927 1.564276 0.000000 4.495662 5.181691 3.967351 0.000000 1.857497 2.533827 2.247960 3.525653 0.000000 1.792828 2.439276 2.355175 5.311906 2.571975 0.000000 2.733062 3.223818 1.756791 3.246387 3.394924 3.765390 0.000000 3.211513 3.743601 2.278576 3.804613 4.022134 3.856284 0.965105 0.000000 4.110514 4.906489 4.563186 5.166669 3.092872 3.099189 5.507068 5.686780 0.000000 3.515248 4.299330 3.997942 5.312325 2.946294 2.228773 5.055246 5.154855 0.984242 0.000000 2.987848 3.647143 2.143836 2.314106 3.074169 3.884280 0.985117 1.551646 5.036321 4.738615 0.000000 4.655517 5.527672 4.942804 5.068803 3.657290 3.615266 5.616124 5.690681 0.965078 1.547263 5.060972 0.000000 2.818021 3.507987 3.095805 3.197928 0.977855 3.273029 3.937315 4.552558 2.808319 2.977872 3.391576 3.283702 0.000000 3.142965 3.916781 3.512243 3.751492 1.540911 3.027755 4.412773 4.866501 1.837015 2.136104 3.864276 2.350464 0.980383 0.000000 3.866799 4.654611 3.353862 0.965072 2.993041 4.476177 2.757600 3.206950 4.417170 4.475860 1.780570 4.296775 2.751758 3.155761 0.000000 3.348343 4.144132 3.070271 1.552326 2.129804 3.939701 3.026875 3.584499 3.701035 3.815505 2.172038 3.743525 1.771102 2.240355 0.986996 0.000000 2.767287 3.407862 3.257641 5.828317 3.250830 0.982113 4.484478 4.434201 2.760701 1.782489 4.522097 3.188099 3.765690 3.274233 4.935575 4.420897 0.000000 3.233250 3.658399 3.872066 6.707415 3.847815 1.548489 5.252073 5.216412 3.262545 2.324574 5.374683 3.804154 4.404321 3.908020 5.839736 5.268668 0.965028 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:-.2538,1.5099,.9552;-.4034,2.1703,1.6424;-1.0922,1.4476,.4382;-2.5528,-2.1961,-.1364;.0595,-.2933,1.2727;1.1992,1.5639,-.0937;-2.5033,1.0271,-.5201;-2.4202,1.3858,-1.4123;2.5179,-1.2287,-.3543;2.3823,-.2716,-.5396;-2.3442,.0592,-.611;2.3752,-1.6707,-1.2002;.1899,-1.2607,1.2162;1.0095,-1.3555,.6866;-1.8736,-1.6573,-.5605;-1.1368,-1.603,.0939;1.9572,1.4513,-.708;2.6497,2.0312,-.3683; 1.8369739 1.1773305 0.8857853 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= 3.54D-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 -458.877614400815 -458.877614401 1 4.572898168300e+02 -1.661358767290e+03 4.571570387486e+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. PT41.200S Fri Sep 30 02:56:54 2022 -19.12945 -19.12447 -19.12445 -19.12248 -19.12162 -19.11355 -1.02647 -1.01693 -1.01292 -1.00591 -1.00343 -0.99233 -0.54382 -0.53564 -0.53101 -0.52927 -0.52612 -0.51958 -0.43645 -0.41705 -0.40423 -0.40076 -0.38794 -0.37141 -0.33053 -0.32512 -0.32314 -0.32243 -0.32109 -0.31547 0.00996 0.04541 0.05327 0.07307 0.08051 0.10353 0.11096 0.12106 0.12242 0.14624 0.14955 0.15386 0.16100 0.16404 0.17363 0.18435 0.19302 0.20113 0.21487 0.22271 0.23047 0.23276 0.24616 0.25080 0.25939 0.27014 0.27530 0.28294 0.28526 0.29216 0.34520 0.35021 0.36017 0.36763 0.44937 0.46494 0.49551 0.50330 0.51789 0.52388 0.54086 0.55481 0.57181 0.60204 0.61063 0.61741 0.62979 0.65749 0.92806 0.94078 0.95171 0.96089 0.97753 0.99061 0.99996 1.00856 1.00999 1.03664 1.04564 1.06818 1.07536 1.08201 1.09371 1.09535 1.10205 1.10834 1.19702 1.24376 1.26089 1.27450 1.28347 1.29610 1.30918 1.31565 1.33792 1.34653 1.36699 1.38861 1.39789 1.40422 1.42287 1.45610 1.45978 1.54542 1.55401 1.58941 1.60147 1.60545 1.63135 1.65792 1.68875 1.73889 1.76838 1.77329 1.79106 1.82739 2.01402 2.02012 2.03256 2.03562 2.05520 2.21412 2.27582 2.29248 2.30100 2.34059 2.36001 2.42415 2.53943 2.57037 2.58320 2.58912 2.59661 2.68895 2.70463 2.72574 2.73606 2.74546 2.78908 2.80939 3.06603 3.07297 3.08486 3.09149 3.09881 3.11409 3.12514 3.13192 3.14909 3.15325 3.17670 3.20420 3.28752 3.30507 3.31137 3.32170 3.34082 3.37325 3.67106 3.68368 3.70451 3.72123 3.73079 3.74246 3.88624 3.90044 3.90389 3.91522 3.93291 3.93559 4.98776 4.99365 5.00021 5.00721 5.02411 5.03328 5.34800 5.37081 5.40000 5.41524 5.42465 5.47833 5.64409 5.64812 5.65138 5.66538 5.68153 5.73475 49.86470 49.87769 49.89131 49.90489 49.91564 49.95182 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 -0.777301 0.344686 0.435429 0.321410 0.384617 0.413199 -0.731405 0.316842 -0.726947 0.412771 0.417339 0.310391 -0.789455 0.411493 -0.744506 0.412027 -0.731974 0.321385 0.00000 -0.8707 3.9079 -0.6167 4.0510 -42.4823 -33.6632 -40.3209 7.8953 -1.5108 7.1798 -3.6602 5.1589 -1.4988 7.8953 -1.5108 7.1798 -2.1665 19.8307 -5.5200 -2.8917 4.8556 -7.2014 -5.6466 15.9822 4.9500 19.0908 -928.6167 -444.0516 -186.9213 152.6994 -6.2513 40.4189 36.4012 1.5652 31.7574 -169.9739 -156.7967 -106.1683 -0.0568 -15.0992 -36.0405 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-211 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8776144 RMSD=7.363e-10 Dipole=-0.6353307,-0.3540629,1.4181324 Quadrupole=-1.6965814,5.0196721,-3.3230907,3.2002945,1.6558589,-6.5839806 PG=C01 [X(H12O6)] 0 -1.2142311815 -1.1450507737 0.6971080356 0 -1.9171916059 -1.7863542087 0.8566870589 0 -1.5642955518 -0.2676307188 0.9827888438 0 -1.198647682 2.7146198353 -1.6080335923 0 -0.5556097887 -0.6945796494 -0.980267987 0 0.4621749196 -1.4346096318 1.262838634 0 -2.0029415369 1.4116674355 1.25456214 0 -1.5727875227 1.7446096445 2.0517721902 0 2.5354822616 -0.7950734725 -0.9501595528 0 2.2187858987 -1.0430777147 -0.0518672261 0 -1.5151130312 1.8212705231 0.5030945465 0 3.0265848269 0.026252092 -0.8251834374 0 -0.108626425 -0.2884828573 -1.749353195 0 0.8442025703 -0.4316287149 -1.5683072326 0 -0.6182223271 2.2977336331 -0.9594378794 0 -0.4186797856 1.4027423443 -1.3245865767 0 1.4188747633 -1.4780835098 1.480509604 0 1.5831537151 -2.3961991363 1.7282110668 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 scrf=(smd,Solvent=Water) 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:-1.2142,-1.1451,.6971;-1.9172,-1.7864,.8567;-1.5643,-.2676,.9828;-1.1986,2.7146,-1.608;-.5556,-.6946,-.9803;.4622,-1.4346,1.2628;-2.0029,1.4117,1.2546;-1.5728,1.7446,2.0518;2.5355,-.7951,-.9502;2.2188,-1.0431,-.0519;-1.5151,1.8213,.5031;3.0266,.0263,-.8252;-.1086,-.2885,-1.7494;.8442,-.4316,-1.5683;-.6182,2.2977,-.9594;-.4187,1.4027,-1.3246;1.4189,-1.4781,1.4805;1.5832,-2.3962,1.7282; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 CONF6 water 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 30 288.0399805168 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) -0.0136330841 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964826 0.000000 0.986927 1.564276 0.000000 4.495662 5.181691 3.967351 0.000000 1.857497 2.533827 2.247960 3.525653 0.000000 1.792828 2.439276 2.355175 5.311906 2.571975 0.000000 2.733062 3.223818 1.756791 3.246387 3.394924 3.765390 0.000000 3.211513 3.743601 2.278576 3.804613 4.022134 3.856284 0.965105 0.000000 4.110514 4.906489 4.563186 5.166669 3.092872 3.099189 5.507068 5.686780 0.000000 3.515248 4.299330 3.997942 5.312325 2.946294 2.228773 5.055246 5.154855 0.984242 0.000000 2.987848 3.647143 2.143836 2.314106 3.074169 3.884280 0.985117 1.551646 5.036321 4.738615 0.000000 4.655517 5.527672 4.942804 5.068803 3.657290 3.615266 5.616124 5.690681 0.965078 1.547263 5.060972 0.000000 2.818021 3.507987 3.095805 3.197928 0.977855 3.273029 3.937315 4.552558 2.808319 2.977872 3.391576 3.283702 0.000000 3.142965 3.916781 3.512243 3.751492 1.540911 3.027755 4.412773 4.866501 1.837015 2.136104 3.864276 2.350464 0.980383 0.000000 3.866799 4.654611 3.353862 0.965072 2.993041 4.476177 2.757600 3.206950 4.417170 4.475860 1.780570 4.296775 2.751758 3.155761 0.000000 3.348343 4.144132 3.070271 1.552326 2.129804 3.939701 3.026875 3.584499 3.701035 3.815505 2.172038 3.743525 1.771102 2.240355 0.986996 0.000000 2.767287 3.407862 3.257641 5.828317 3.250830 0.982113 4.484478 4.434201 2.760701 1.782489 4.522097 3.188099 3.765690 3.274233 4.935575 4.420897 0.000000 3.233250 3.658399 3.872066 6.707415 3.847815 1.548489 5.252073 5.216412 3.262545 2.324574 5.374683 3.804154 4.404321 3.908020 5.839736 5.268668 0.965028 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:-.2538,1.5099,.9552;-.4034,2.1703,1.6424;-1.0922,1.4476,.4382;-2.5528,-2.1961,-.1364;.0595,-.2933,1.2727;1.1992,1.5639,-.0937;-2.5033,1.0271,-.5201;-2.4202,1.3858,-1.4123;2.5179,-1.2287,-.3543;2.3823,-.2716,-.5396;-2.3442,.0592,-.611;2.3752,-1.6707,-1.2002;.1899,-1.2607,1.2162;1.0095,-1.3555,.6866;-1.8736,-1.6573,-.5605;-1.1368,-1.603,.0939;1.9572,1.4513,-.708;2.6497,2.0312,-.3683; 1.8369739 1.1773305 0.8857853 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= 3.54D-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 -458.877614400814 -458.877614401 1 4.572898168300e+02 -1.661358767290e+03 4.571570387486e+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 7.9282 156.38 0.0407 0.000 30 31 0.69201 -458.586257686 2 Singlet-A 8.0311 154.38 0.0099 0.000 28 31 0.54020 29 31 0.39815 3 Singlet-A 8.0888 153.28 0.0579 0.000 27 31 -0.11717 28 31 -0.39772 29 31 0.53042 29 32 -0.11251 4 Singlet-A 8.1184 152.72 0.0638 0.000 26 31 0.25554 27 31 0.61030 27 32 0.14168 27 33 -0.12155 29 31 0.10608 5 Singlet-A 8.1528 152.08 0.1711 0.000 26 31 0.61669 26 32 0.14423 27 31 -0.25910 28 32 0.10766 6 Singlet-A 8.2715 149.89 0.1419 0.000 25 31 0.67723 25 33 0.11486 7 Singlet-A 8.9887 137.93 0.0157 0.000 29 31 -0.16391 29 32 -0.21592 29 33 -0.16750 30 32 0.57661 30 33 0.15879 8 Singlet-A 9.0761 136.60 0.0279 0.000 24 31 0.11499 27 31 -0.15293 27 32 0.25789 27 33 -0.24894 27 35 0.10306 29 32 0.41917 29 35 0.10266 30 32 0.25567 30 33 -0.19964 9 Singlet-A 9.1180 135.98 0.0347 0.000 27 31 0.12939 27 32 -0.34343 27 33 0.15294 27 35 -0.13522 28 32 0.40270 28 33 -0.11128 29 32 0.18142 29 33 0.14697 30 32 0.18694 10 Singlet-A 9.1389 135.67 0.0034 0.000 27 32 0.34516 27 33 -0.10360 28 31 0.12288 28 32 0.46241 28 35 -0.12851 29 32 -0.13774 29 33 -0.12833 30 32 -0.17943 11 Singlet-A 9.1840 135.00 0.0193 0.000 29 32 0.22743 29 33 0.19797 30 33 0.60746 12 Singlet-A 9.1996 134.77 0.0174 0.000 24 31 0.16502 26 31 -0.17271 26 32 0.57679 26 34 -0.17416 30 33 0.14632 13 Singlet-A 9.3108 133.16 0.0175 0.000 24 31 -0.18137 25 32 -0.27593 25 33 -0.12435 25 35 0.10415 28 32 0.17086 28 33 0.50404 29 33 0.12920 14 Singlet-A 9.3629 132.42 0.0043 0.000 24 31 -0.23775 25 33 0.10985 26 32 0.13961 27 32 0.19845 28 33 -0.15693 29 32 -0.20384 29 33 0.49118 15 Singlet-A 9.3967 131.94 0.0233 0.000 24 31 0.34373 25 32 0.19539 25 33 -0.24364 26 32 -0.11314 27 32 -0.10187 27 33 -0.25240 28 33 0.12634 29 32 -0.26540 29 33 0.23932 16 Singlet-A 9.4395 131.35 0.0202 0.000 25 32 0.56168 26 33 0.10277 27 33 0.16784 28 33 0.30105 17 Singlet-A 9.4496 131.21 0.0113 0.000 24 31 0.23628 25 33 -0.25382 26 33 -0.19152 27 32 0.27267 27 33 0.44685 18 Singlet-A 9.4843 130.73 0.0170 0.000 25 33 -0.25237 26 33 0.60089 28 32 -0.10816 28 35 -0.12136 19 Singlet-A 9.5167 130.28 0.0207 0.000 24 31 0.38093 25 32 -0.11458 25 33 0.39728 25 34 0.13162 26 32 -0.14008 26 33 0.16262 27 32 0.10152 27 33 0.12280 28 33 0.15653 30 34 -0.12517 20 Singlet-A 9.7328 127.39 0.0189 0.000 24 31 0.11134 29 34 0.10055 30 34 0.64920 30 36 0.11717 PT1203S Fri Sep 30 02:59:25 2022 -19.12945 -19.12447 -19.12445 -19.12248 -19.12162 -19.11355 -1.02647 -1.01693 -1.01292 -1.00591 -1.00343 -0.99233 -0.54382 -0.53564 -0.53101 -0.52927 -0.52612 -0.51958 -0.43645 -0.41705 -0.40423 -0.40076 -0.38794 -0.37141 -0.33053 -0.32512 -0.32314 -0.32243 -0.32109 -0.31547 0.00996 0.04541 0.05327 0.07307 0.08051 0.10353 0.11096 0.12106 0.12242 0.14624 0.14955 0.15386 0.16100 0.16404 0.17363 0.18435 0.19302 0.20113 0.21487 0.22271 0.23047 0.23276 0.24616 0.25080 0.25939 0.27014 0.27530 0.28294 0.28526 0.29216 0.34520 0.35021 0.36017 0.36763 0.44937 0.46494 0.49551 0.50330 0.51789 0.52388 0.54086 0.55481 0.57181 0.60204 0.61063 0.61741 0.62979 0.65749 0.92806 0.94078 0.95171 0.96089 0.97753 0.99061 0.99996 1.00856 1.00999 1.03664 1.04564 1.06818 1.07536 1.08201 1.09371 1.09535 1.10205 1.10834 1.19702 1.24376 1.26089 1.27450 1.28347 1.29610 1.30918 1.31565 1.33792 1.34653 1.36699 1.38861 1.39789 1.40422 1.42287 1.45610 1.45978 1.54542 1.55401 1.58941 1.60147 1.60545 1.63135 1.65792 1.68875 1.73889 1.76838 1.77329 1.79106 1.82739 2.01402 2.02012 2.03256 2.03562 2.05520 2.21412 2.27582 2.29248 2.30100 2.34059 2.36001 2.42415 2.53943 2.57037 2.58320 2.58912 2.59661 2.68895 2.70463 2.72574 2.73606 2.74546 2.78908 2.80939 3.06603 3.07297 3.08486 3.09149 3.09881 3.11409 3.12514 3.13192 3.14909 3.15325 3.17670 3.20420 3.28752 3.30507 3.31137 3.32170 3.34082 3.37325 3.67106 3.68368 3.70451 3.72123 3.73079 3.74246 3.88624 3.90044 3.90389 3.91522 3.93291 3.93559 4.98776 4.99365 5.00021 5.00721 5.02411 5.03328 5.34800 5.37081 5.40000 5.41524 5.42465 5.47833 5.64409 5.64812 5.65138 5.66538 5.68153 5.73475 49.86470 49.87769 49.89131 49.90489 49.91564 49.95182 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 -0.777301 0.344686 0.435429 0.321410 0.384617 0.413199 -0.731405 0.316842 -0.726947 0.412771 0.417339 0.310391 -0.789455 0.411493 -0.744506 0.412027 -0.731974 0.321385 0.00000 -0.8707 3.9079 -0.6167 4.0510 -42.4823 -33.6632 -40.3209 7.8953 -1.5108 7.1798 -3.6602 5.1589 -1.4988 7.8953 -1.5108 7.1798 -2.1665 19.8307 -5.5200 -2.8917 4.8556 -7.2014 -5.6466 15.9822 4.9500 19.0908 -928.6167 -444.0516 -186.9213 152.6994 -6.2513 40.4189 36.4012 1.5652 31.7574 -169.9739 -156.7967 -106.1683 -0.0568 -15.0992 -36.0405 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-211 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8776144 RMSD=7.363e-10 PG=C01[X(H12O6)] 0 -1.2142311815 -1.1450507737 0.6971080356 0 -1.9171916059 -1.7863542087 0.8566870589 0 -1.5642955518 -0.2676307188 0.9827888438 0 -1.198647682 2.7146198353 -1.6080335923 0 -0.5556097887 -0.6945796494 -0.980267987 0 0.4621749196 -1.4346096318 1.262838634 0 -2.0029415369 1.4116674355 1.25456214 0 -1.5727875227 1.7446096445 2.0517721902 0 2.5354822616 -0.7950734725 -0.9501595528 0 2.2187858987 -1.0430777147 -0.0518672261 0 -1.5151130312 1.8212705231 0.5030945465 0 3.0265848269 0.026252092 -0.8251834374 0 -0.108626425 -0.2884828573 -1.749353195 0 0.8442025703 -0.4316287149 -1.5683072326 0 -0.6182223271 2.2977336331 -0.9594378794 0 -0.4186797856 1.4027423443 -1.3245865767 0 1.4188747633 -1.4780835098 1.480509604 0 1.5831537151 -2.3961991363 1.7282110668 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 scrf=(smd,Solvent=Water) 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:-1.2142,-1.1451,.6971;-1.9172,-1.7864,.8567;-1.5643,-.2676,.9828;-1.1986,2.7146,-1.608;-.5556,-.6946,-.9803;.4622,-1.4346,1.2628;-2.0029,1.4117,1.2546;-1.5728,1.7446,2.0518;2.5355,-.7951,-.9502;2.2188,-1.0431,-.0519;-1.5151,1.8213,.5031;3.0266,.0263,-.8252;-.1086,-.2885,-1.7494;.8442,-.4316,-1.5683;-.6182,2.2977,-.9594;-.4187,1.4027,-1.3246;1.4189,-1.4781,1.4805;1.5832,-2.3962,1.7282; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-solo CONF6 water 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 30 288.0399805168 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) -0.0136330841 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964826 0.000000 0.986927 1.564276 0.000000 4.495662 5.181691 3.967351 0.000000 1.857497 2.533827 2.247960 3.525653 0.000000 1.792828 2.439276 2.355175 5.311906 2.571975 0.000000 2.733062 3.223818 1.756791 3.246387 3.394924 3.765390 0.000000 3.211513 3.743601 2.278576 3.804613 4.022134 3.856284 0.965105 0.000000 4.110514 4.906489 4.563186 5.166669 3.092872 3.099189 5.507068 5.686780 0.000000 3.515248 4.299330 3.997942 5.312325 2.946294 2.228773 5.055246 5.154855 0.984242 0.000000 2.987848 3.647143 2.143836 2.314106 3.074169 3.884280 0.985117 1.551646 5.036321 4.738615 0.000000 4.655517 5.527672 4.942804 5.068803 3.657290 3.615266 5.616124 5.690681 0.965078 1.547263 5.060972 0.000000 2.818021 3.507987 3.095805 3.197928 0.977855 3.273029 3.937315 4.552558 2.808319 2.977872 3.391576 3.283702 0.000000 3.142965 3.916781 3.512243 3.751492 1.540911 3.027755 4.412773 4.866501 1.837015 2.136104 3.864276 2.350464 0.980383 0.000000 3.866799 4.654611 3.353862 0.965072 2.993041 4.476177 2.757600 3.206950 4.417170 4.475860 1.780570 4.296775 2.751758 3.155761 0.000000 3.348343 4.144132 3.070271 1.552326 2.129804 3.939701 3.026875 3.584499 3.701035 3.815505 2.172038 3.743525 1.771102 2.240355 0.986996 0.000000 2.767287 3.407862 3.257641 5.828317 3.250830 0.982113 4.484478 4.434201 2.760701 1.782489 4.522097 3.188099 3.765690 3.274233 4.935575 4.420897 0.000000 3.233250 3.658399 3.872066 6.707415 3.847815 1.548489 5.252073 5.216412 3.262545 2.324574 5.374683 3.804154 4.404321 3.908020 5.839736 5.268668 0.965028 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:-.2538,1.5099,.9552;-.4034,2.1703,1.6424;-1.0922,1.4476,.4382;-2.5528,-2.1961,-.1364;.0595,-.2933,1.2727;1.1992,1.5639,-.0937;-2.5033,1.0271,-.5201;-2.4202,1.3858,-1.4123;2.5179,-1.2287,-.3543;2.3823,-.2716,-.5396;-2.3442,.0592,-.611;2.3752,-1.6707,-1.2002;.1899,-1.2607,1.2162;1.0095,-1.3555,.6866;-1.8736,-1.6573,-.5605;-1.1368,-1.603,.0939;1.9572,1.4513,-.708;2.6497,2.0312,-.3683; 1.8369739 1.1773305 0.8857853 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= 2.47D-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 -458.882295379852 -458.893972853310 -0.011677473458 -458.894027226983 -0.000054373673 -458.894037698775 -0.000010471791 -458.894043698913 -0.000006000138 -458.894043741122 -0.000000042209 -458.894043747362 -0.000000006240 -458.894043747647 -0.000000000285 -458.894043748 8 4.572496952750e+02 -1.661460952457e+03 4.572829161239e+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. PT410.500S Fri Sep 30 03:00:17 2022 -19.12917 -19.12428 -19.12423 -19.12221 -19.12140 -19.11345 -1.02553 -1.01587 -1.01190 -1.00487 -1.00230 -0.99122 -0.54278 -0.53454 -0.52983 -0.52813 -0.52493 -0.51851 -0.43651 -0.41724 -0.40432 -0.40097 -0.38825 -0.37172 -0.33084 -0.32535 -0.32338 -0.32271 -0.32132 -0.31575 0.00875 0.04412 0.05146 0.07108 0.07857 0.10175 0.10964 0.12049 0.12134 0.14459 0.14827 0.15309 0.15958 0.16206 0.17203 0.18284 0.19121 0.19947 0.21343 0.21890 0.22746 0.22978 0.24329 0.24762 0.25513 0.26742 0.27252 0.27885 0.28219 0.28992 0.33268 0.33988 0.35003 0.35370 0.41411 0.44695 0.47254 0.47836 0.49143 0.50107 0.50572 0.51375 0.52623 0.54214 0.54404 0.55683 0.56156 0.57548 0.59849 0.64546 0.65213 0.68003 0.68808 0.70412 0.71381 0.72899 0.74130 0.74617 0.75099 0.77640 0.78624 0.79519 0.82635 0.83075 0.83710 0.84566 0.85316 0.86592 0.88736 0.89561 0.90658 0.92110 0.92628 0.93941 0.94443 0.97323 0.98461 0.99030 1.01289 1.03002 1.03173 1.04108 1.05224 1.05541 1.05768 1.07320 1.08301 1.08572 1.10822 1.11102 1.11810 1.13238 1.15318 1.16384 1.17757 1.19093 1.20423 1.23702 1.24131 1.26211 1.27533 1.28755 1.30761 1.31322 1.33364 1.35684 1.37471 1.38911 1.41750 1.45909 1.46665 1.49068 1.50904 1.53712 1.55169 1.56338 1.56809 1.58920 1.59443 1.61779 1.62897 1.64949 1.65876 1.72232 1.74838 1.78107 1.80531 1.87814 1.89448 1.95624 2.05608 2.09301 2.16008 2.18526 2.21626 2.22564 2.32661 2.34430 2.69725 2.70893 2.71984 2.72830 2.72970 2.74590 2.76628 2.79609 2.81694 2.84565 2.87363 2.96051 3.04810 3.07976 3.12523 3.14061 3.15618 3.17397 3.20559 3.23402 3.24906 3.27727 3.28574 3.29565 3.30204 3.32650 3.34688 3.37160 3.41078 3.41454 3.43902 3.45211 3.46004 3.46523 3.47964 3.49249 3.51023 3.52532 3.53226 3.55926 3.59106 3.62313 3.76573 3.76983 3.77264 3.79583 3.85369 3.94932 4.00161 4.01791 4.02692 4.04434 4.04629 4.11753 4.13966 4.19169 4.20299 4.21804 4.22364 4.23599 4.29040 4.29485 4.32008 4.34714 4.34862 4.37862 4.62173 4.63459 4.63920 4.64918 4.65427 4.76451 4.82575 4.84617 4.84920 4.85612 4.88284 4.89066 5.01574 5.03059 5.04702 5.05098 5.06119 5.12581 5.14602 5.15113 5.15844 5.18873 5.21344 5.24727 5.26746 5.27343 5.28778 5.29943 5.31576 5.32915 5.35235 5.35769 5.36252 5.37793 5.38703 5.39405 5.40789 5.43900 5.44581 5.45882 5.47718 5.54486 5.57234 5.58472 5.58599 5.59223 5.59984 5.60612 5.62080 5.65903 5.69395 5.71239 5.71834 5.75462 5.77531 5.78343 5.81476 5.85021 5.87990 5.93310 6.92178 6.93142 6.95359 6.97812 6.98642 6.99307 7.00613 7.01703 7.04814 7.06376 7.07412 7.14548 14.36088 14.36528 14.37172 14.37230 14.37803 14.38619 14.39088 14.39332 14.39533 14.40074 14.41134 14.44011 14.44380 14.45196 14.46490 14.46804 14.47408 14.50437 14.66311 14.67275 14.67366 14.67971 14.68334 14.69401 15.05776 15.05949 15.06416 15.06674 15.07095 15.08630 49.99619 50.00204 50.01119 50.01290 50.03641 50.07081 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 -0.769109 0.301154 0.486953 0.298400 0.424873 0.479429 -0.783031 0.290394 -0.779069 0.494191 0.491500 0.285661 -0.870449 0.446046 -0.809316 0.502812 -0.790144 0.299705 -0.00000 -0.8602 3.7661 -0.5827 3.9068 -41.9107 -33.3965 -39.8852 7.4914 -1.4487 6.9496 -3.5133 5.0010 -1.4877 7.4914 -1.4487 6.9496 -2.1655 18.8642 -5.3884 -2.7670 4.6707 -6.7695 -5.5596 15.4740 5.0634 18.2175 -918.8682 -444.1532 -184.7368 147.0990 -5.7736 38.2696 35.5012 1.4165 30.7105 -167.3963 -156.6594 -104.2171 -0.4766 -14.4939 -34.8463 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-211 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8940437 RMSD=8.360e-09 Dipole=-0.621153,-0.3388169,1.3645016 Quadrupole=-1.5883308,4.7998578,-3.211527,3.0948568,1.5145024,-6.3247813 PG=C01 [X(H12O6)] 0 -1.2142311815 -1.1450507737 0.6971080356 0 -1.9171916059 -1.7863542087 0.8566870589 0 -1.5642955518 -0.2676307188 0.9827888438 0 -1.198647682 2.7146198353 -1.6080335923 0 -0.5556097887 -0.6945796494 -0.980267987 0 0.4621749196 -1.4346096318 1.262838634 0 -2.0029415369 1.4116674355 1.25456214 0 -1.5727875227 1.7446096445 2.0517721902 0 2.5354822616 -0.7950734725 -0.9501595528 0 2.2187858987 -1.0430777147 -0.0518672261 0 -1.5151130312 1.8212705231 0.5030945465 0 3.0265848269 0.026252092 -0.8251834374 0 -0.108626425 -0.2884828573 -1.749353195 0 0.8442025703 -0.4316287149 -1.5683072326 0 -0.6182223271 2.2977336331 -0.9594378794 0 -0.4186797856 1.4027423443 -1.3245865767 0 1.4188747633 -1.4780835098 1.480509604 0 1.5831537151 -2.3961991363 1.7282110668