Gaussian 16 GINC-CIBELES2-173 LAMSABHI Optimization 6Agua-solo CONF45 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:-1.8447,-1.4503,1.6718;-.909,-1.666,1.6756;-1.9166,-.7597,.9924;-.241,3.09,-.6498;2.4193,1.5822,1.2953;-.8544,-.8396,-1.1364;-1.7903,.4424,-.4291;-1.2481,1.2491,-.2319;1.9367,-1.1996,.0601;1.1284,-1.3575,-.4805;-2.5482,.7436,-.9396;2.6665,-1.4468,-.516;2.1734,1.4672,.3724;2.0842,.4913,.2579;-.2737,2.5463,.1432;.6337,2.1633,.2242;-.3108,-1.6143,-1.4008;-.7164,-2.35,-.9305; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212908/Gau-17131.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212908/" 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 CONF45 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 3 4 5 6 6 7 7 8 9 9 9 10 13 13 15 17 2 3 7 15 13 7 17 8 11 15 10 12 14 17 14 16 16 18 0.9603 0.9714 1.8659 0.9621 0.9619 1.7377 0.9827 0.9918 0.9622 1.6651 0.9851 0.962 1.7088 1.7275 0.9866 1.6962 0.9883 0.9628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 2 3 3 3 6 6 8 10 10 12 5 5 14 4 4 8 6 6 10 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 6 8 11 8 11 11 12 14 14 14 16 16 8 16 16 10 18 18 103.5698 82.6062 114.1763 123.5432 112.7409 116.0579 106.3454 104.6278 107.0341 104.9582 104.6373 105.4722 108.2849 105.9353 104.7913 104.7087 101.5605 103.7636 101.7923 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 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 1 7 7 9 9 13 1 7 7 9 9 13 3 6 8 10 14 16 3 6 8 10 14 16 7 17 15 17 13 15 7 17 15 17 13 15 5 2 9 1 3 1 5 2 9 1 3 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 174.6931 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 171.5441 176.9489 178.8125 180.2247 178.5354 171.5816 180.5338 181.3154 179.3207 179.928 180.1881 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 2 2 3 3 6 6 11 11 3 3 8 8 11 11 10 10 12 12 12 12 14 14 5 5 14 14 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 7 7 7 15 15 15 15 15 15 17 17 17 17 17 17 13 13 13 13 17 17 17 17 15 15 15 15 6 8 11 4 16 4 16 4 16 10 18 10 18 10 18 5 16 5 16 6 18 6 18 4 8 4 8 47.0061 -63.3781 161.7466 178.044 67.7054 87.2701 -23.0684 -41.6091 -151.9477 -76.5198 27.1893 35.5158 139.2249 160.765 -95.5259 137.4378 25.2692 -111.7521 136.0793 -140.7072 112.5332 -29.5001 -136.2597 133.8341 -114.9659 -114.811 -3.611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 210 A 204 A 312 210 286.1330097508 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= 3.27D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 42 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00102 0.00308 0.00388 0.00503 0.00694 0.00814 0.00961 0.01227 0.01360 0.01366 0.01483 0.01762 0.02429 0.02780 0.03288 0.03824 0.03932 0.04649 0.05070 0.05452 0.05989 0.06141 0.06370 0.07163 0.07223 0.07702 0.07801 0.08280 0.08437 0.09662 0.10958 0.11884 0.13078 0.19028 0.34098 0.44919 0.47644 0.48300 0.49666 0.50594 0.52601 0.54868 0.54985 0.55018 0.55175 0.55198 0.56616 -1.68907264e-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 A31 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 1.83959 1.84450 3.53317 1.82392 1.82410 3.38265 1.85719 1.86686 1.82329 3.29380 1.86302 1.82309 3.35403 3.34603 1.85763 3.33400 1.86349 1.82388 1.79957 1.58730 1.83112 2.18212 1.83282 2.12884 1.85817 1.86065 1.93272 2.11404 1.83229 1.88440 1.85826 1.92329 1.83572 1.78587 1.72578 1.83666 1.92005 3.01582 2.99841 2.98376 2.96765 3.07375 3.08280 2.98443 3.27970 3.17095 3.02426 3.18712 3.13660 0.56696 -1.26446 2.84627 2.52548 0.60154 0.89982 -1.02412 -1.40476 2.95449 -0.57455 1.38645 1.25805 -3.06413 -2.91104 -0.95004 2.43307 0.45433 -1.65177 2.65268 2.93664 1.04359 -0.97612 -2.86917 2.70883 -1.56741 -1.62514 0.38181 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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 0.00010 0.00000 -0.00000 0.00016 -0.00002 -0.00000 -0.00000 -0.00007 0.00002 0.00000 -0.00043 -0.00008 0.00003 -0.00026 0.00002 0.00000 -0.00002 0.00024 -0.00020 -0.00021 -0.00003 0.00012 0.00006 0.00000 0.00013 -0.00010 0.00002 -0.00003 -0.00016 -0.00013 0.00001 -0.00010 -0.00013 0.00001 -0.00008 -0.00003 0.00000 -0.00021 0.00005 0.00013 0.00006 -0.00000 0.00002 -0.00014 -0.00002 -0.00008 -0.00003 -0.00029 -0.00031 0.00002 -0.00045 -0.00031 -0.00061 -0.00048 -0.00075 -0.00062 0.00036 0.00023 0.00020 0.00007 0.00033 0.00020 -0.00060 -0.00053 -0.00057 -0.00050 0.00025 0.00030 0.00016 0.00021 0.00090 0.00072 0.00085 0.00067 -0.00001 0.00001 -0.00020 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00000 -0.00007 -0.00001 -0.00000 0.00019 0.00004 -0.00001 0.00021 -0.00001 -0.00000 0.00001 -0.00003 0.00004 -0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00017 -0.00003 -0.00002 0.00000 0.00004 0.00001 -0.00001 -0.00002 -0.00004 0.00010 0.00003 0.00002 0.00004 0.00002 0.00009 -0.00001 -0.00007 -0.00018 0.00005 0.00011 0.00010 0.00007 -0.00006 -0.00004 -0.00006 -0.00004 -0.00005 -0.00004 -0.00005 -0.00004 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00008 -0.00001 0.00010 -0.00006 -0.00009 -0.00011 -0.00014 0.00015 0.00010 0.00005 -0.00000 -0.00001 0.00001 -0.00010 0.00000 -0.00000 0.00014 -0.00001 0.00001 -0.00000 -0.00015 0.00001 0.00000 -0.00025 -0.00004 0.00002 -0.00005 0.00001 0.00000 -0.00001 0.00021 -0.00016 -0.00022 -0.00001 0.00012 0.00006 0.00000 0.00013 -0.00012 -0.00000 -0.00005 -0.00033 -0.00016 -0.00001 -0.00010 -0.00009 0.00002 -0.00008 -0.00004 -0.00004 -0.00011 0.00008 0.00015 0.00010 0.00002 0.00011 -0.00015 -0.00009 -0.00025 0.00003 -0.00017 -0.00021 0.00009 -0.00050 -0.00035 -0.00067 -0.00052 -0.00080 -0.00066 0.00031 0.00018 0.00018 0.00006 0.00032 0.00020 -0.00063 -0.00046 -0.00057 -0.00040 0.00019 0.00021 0.00005 0.00007 0.00105 0.00083 0.00090 0.00067 1.83958 1.84452 3.53307 1.82392 1.82410 3.38279 1.85718 1.86687 1.82329 3.29365 1.86303 1.82310 3.35379 3.34599 1.85765 3.33395 1.86351 1.82389 1.79956 1.58751 1.83095 2.18190 1.83281 2.12896 1.85824 1.86065 1.93284 2.11391 1.83229 1.88435 1.85793 1.92313 1.83571 1.78577 1.72568 1.83667 1.91996 3.01578 2.99837 2.98364 2.96773 3.07390 3.08290 2.98445 3.27981 3.17080 3.02417 3.18687 3.13663 0.56679 -1.26466 2.84636 2.52498 0.60119 0.89915 -1.02464 -1.40557 2.95383 -0.57424 1.38663 1.25824 -3.06407 -2.91072 -0.94984 2.43244 0.45387 -1.65235 2.65227 2.93683 1.04380 -0.97607 -2.86910 2.70988 -1.56658 -1.62425 0.38248 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.001471 0.000445 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.444276e-09 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 3 4 5 6 6 7 7 8 9 9 9 10 13 13 15 17 2 3 7 15 13 7 17 8 11 15 10 12 14 17 14 16 16 18 0.9735 0.9761 1.8697 0.9652 0.9653 1.79 0.9828 0.9879 0.9648 1.743 0.9859 0.9647 1.7749 1.7706 0.983 1.7643 0.9861 0.9652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 2 3 3 3 6 6 8 10 10 12 5 5 14 4 4 8 6 6 10 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 6 8 11 8 11 11 12 14 14 14 16 16 8 16 16 10 18 18 103.108 90.9454 104.9152 125.0265 105.0129 121.9734 106.4655 106.6073 110.7365 121.1254 104.9824 107.9681 106.4703 110.1967 105.179 102.3227 98.8798 105.2326 110.0105 -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 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 7 7 9 9 13 1 7 7 9 9 3 6 8 10 14 16 3 6 8 10 14 7 17 15 17 13 15 7 17 15 17 13 5 2 9 1 3 1 5 2 9 1 3 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.7938 -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 = 0.0 171.796 170.9566 170.0339 176.1128 176.6314 170.9955 187.9132 181.6821 173.2776 182.6087 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2 2 2 3 3 6 6 11 11 3 3 8 8 11 11 10 10 12 12 12 12 14 14 5 5 14 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 7 7 7 15 15 15 15 15 15 17 17 17 17 17 17 13 13 13 13 17 17 17 17 15 15 15 6 8 11 4 16 4 16 4 16 10 18 10 18 10 18 5 16 5 16 6 18 6 18 4 8 4 32.4844 -72.448 163.0794 144.6993 34.4658 51.5558 -58.6777 -80.4869 169.2796 -32.9193 79.4378 72.0812 -175.5617 -166.7902 -54.4331 139.4044 26.0312 -94.6397 151.9871 168.257 59.7932 -55.9274 -164.3912 155.2044 -89.8057 -93.1138 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0133620494 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:-1.8447,-1.4503,1.6718;-.909,-1.666,1.6756;-1.9166,-.7597,.9924;-.241,3.09,-.6498;2.4193,1.5822,1.2952;-.8544,-.8396,-1.1364;-1.7903,.4424,-.4291;-1.2481,1.2491,-.2319;1.9367,-1.1996,.0601;1.1284,-1.3575,-.4805;-2.5482,.7436,-.9396;2.6665,-1.4468,-.516;2.1734,1.4672,.3724;2.0842,.4913,.2579;-.2737,2.5463,.1432;.6337,2.1633,.2242;-.3108,-1.6143,-1.4008;-.7164,-2.35,-.9305; 0.000000 0.960265 0.000000 0.971434 1.517739 0.000000 5.345628 5.335991 4.508284 0.000000 5.245903 4.666138 4.937273 3.624022 0.000000 3.039645 2.931400 2.380437 4.006861 4.742949 0.000000 2.828195 3.106672 1.865865 3.075590 4.689724 1.737672 0.000000 3.356570 3.500154 2.445610 2.139596 3.986594 2.309914 0.991830 0.000000 4.118176 3.305325 3.988880 4.862837 3.081755 3.058070 4.101962 4.027962 0.000000 3.671574 2.982431 3.435028 4.656641 3.669026 2.151792 3.429456 3.536105 0.985146 0.000000 3.482411 3.915621 2.528076 3.303467 5.511238 2.326822 0.962151 1.564156 4.988983 4.259465 0.000000 5.013657 4.199363 4.873622 5.390152 3.537925 3.626322 4.841396 4.761536 0.962033 1.541007 5.671848 0.000000 5.132745 4.584318 4.698065 3.083437 0.961945 4.094583 4.171777 3.481290 2.695453 3.130233 4.953624 3.086072 0.000000 4.604893 3.952558 4.255741 3.603297 1.542210 3.514432 3.935279 3.452321 1.708840 2.208382 4.791350 2.166634 0.986618 0.000000 4.558141 4.527080 3.788054 0.962060 3.083668 3.665860 2.655918 1.665133 4.350240 4.194570 3.097589 5.002382 2.684290 3.129851 0.000000 4.614749 4.376031 3.954518 1.545224 2.161727 3.617082 3.043747 2.141266 3.610265 3.624566 3.673487 4.208668 1.696221 2.213750 0.988277 0.000000 3.438087 3.134401 3.006088 4.764407 4.993978 0.982682 2.713495 3.231712 2.712443 1.727471 3.283080 3.110415 4.337169 3.594581 4.437968 4.219370 0.000000 2.975598 2.701183 2.768970 5.467994 5.499927 1.530659 3.033485 3.704648 3.056751 2.142666 3.595301 3.525799 4.961827 4.162819 5.032129 4.850397 0.962830 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:2.3677,-.3087,1.5926;1.8354,.4874,1.6639;1.9428,-.8033,.8726;-1.9261,-2.3145,-.8804;-2.8163,.4399,1.3001;1.2154,.1543,-1.1818;1.0191,-1.4727,-.604;.072,-1.7027,-.4205;-.5613,2.2271,.1962;.1322,1.8327,-.3817;1.361,-2.1679,-1.1745;-.9249,2.9522,-.321;-2.5628,.4302,.3722;-1.8285,1.086,.3074;-1.5253,-2.0072,-.0616;-1.9218,-1.1155,.0943;1.3507,1.1094,-1.3697;2.1529,1.327,-.8838; 1.5665480 1.2414612 0.9172364 -19.12529 -19.12319 -19.12281 -19.12269 -19.12211 -19.11605 -1.02872 -1.01840 -1.01760 -1.00585 -0.99991 -0.99815 -0.53921 -0.53296 -0.53194 -0.53110 -0.52972 -0.52310 -0.43743 -0.43082 -0.40518 -0.39529 -0.38677 -0.37203 -0.32891 -0.32532 -0.32430 -0.32146 -0.32122 -0.31685 0.00673 0.04547 0.05005 0.07219 0.08700 0.09134 0.11752 0.11966 0.12592 0.13935 0.14357 0.15685 0.16167 0.16944 0.17135 0.18102 0.19034 0.20575 0.21161 0.21758 0.22345 0.22658 0.23802 0.25185 0.26085 0.27578 0.28435 0.28576 0.29930 0.30170 0.31257 0.33679 0.37678 0.38098 0.40249 0.44308 0.49198 0.51090 0.52250 0.53401 0.54186 0.55612 0.57509 0.57738 0.61890 0.63212 0.64660 0.65314 0.91888 0.92746 0.94680 0.96320 0.97562 0.97935 0.99957 1.01252 1.02070 1.02804 1.03485 1.04668 1.07977 1.08546 1.09745 1.10123 1.11868 1.13108 1.19885 1.21910 1.25725 1.26345 1.28870 1.30171 1.31263 1.32918 1.34095 1.34952 1.36795 1.38544 1.39112 1.40787 1.42288 1.45792 1.47228 1.52916 1.55096 1.58691 1.60955 1.62115 1.63299 1.65393 1.70122 1.75054 1.75677 1.76664 1.78522 1.83650 2.01049 2.02058 2.03429 2.04168 2.06159 2.08579 2.25374 2.29536 2.33462 2.35913 2.38312 2.40333 2.50202 2.57867 2.58963 2.61856 2.64691 2.66058 2.69498 2.72335 2.73495 2.79836 2.81194 2.81804 3.07793 3.08965 3.09044 3.09956 3.10731 3.10996 3.12458 3.13718 3.14873 3.16049 3.16980 3.18518 3.29389 3.30631 3.32091 3.33419 3.34345 3.36215 3.64333 3.67565 3.69894 3.72748 3.74266 3.75992 3.89806 3.90265 3.91305 3.92306 3.92862 3.94080 4.95561 4.98721 4.99635 5.00353 5.01781 5.02029 5.33956 5.39947 5.40593 5.41702 5.42387 5.47550 5.64883 5.66420 5.67146 5.68100 5.68783 5.69752 49.87046 49.87666 49.88118 49.92244 49.92942 49.94893 1-A. -2.2524 0.3583 -3.0755 3.8289 -47.1227 -33.0840 -44.8291 0.2575 -7.9547 9.6667 -5.4441 8.5946 -3.1505 0.2575 -7.9547 9.6667 -19.6579 8.6732 -1.6222 -0.0267 5.0494 -17.1431 -29.3087 -7.4715 -28.6820 5.0118 -874.1816 -474.8151 -278.7262 40.7938 -110.2706 -45.1612 24.1393 -32.0319 42.0731 -185.5680 -183.7773 -126.8566 44.5411 16.7492 1.3736 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:-.7727,-1.0475,1.9053;.0788,-1.2393,1.4743;-1.2669,-.5663,1.2147;-.0851,2.8468,-1.1196;1.8636,1.3994,1.773;-.9587,-.745,-1.3705;-1.895,.3382,-.2962;-1.4019,1.1943,-.3033;1.5146,-1.3162,.2057;.946,-1.3865,-.5966;-2.8196,.5538,-.4681;2.2397,-1.941,.0853;1.9238,1.3409,.8114;1.8259,.3841,.6083;-.3136,2.5537,-.2288;.5099,2.1447,.1276;-.293,-1.2799,-1.857;-.7067,-2.1421,-1.9873; 0.000000 0.973470 0.000000 0.976069 1.526869 0.000000 4.978760 4.842590 4.300591 0.000000 3.599215 3.199504 3.738396 3.776118 0.000000 3.294980 3.068130 2.609651 3.705050 4.737628 0.000000 2.833122 3.085323 1.869672 3.201024 4.419773 1.790020 0.000000 3.209294 3.357789 2.328613 2.265222 3.875142 2.257490 0.987900 0.000000 2.862261 1.917457 3.052445 4.652499 3.154788 2.987929 3.822880 3.881740 0.000000 3.054267 2.249968 2.975046 4.388322 3.770704 2.153662 3.337115 3.501351 0.985869 0.000000 3.519531 3.922867 2.548993 3.627696 5.260207 2.442167 0.964846 1.564355 4.768250 4.238062 0.000000 3.631164 2.662915 3.932193 5.457083 3.761386 3.712127 4.736744 4.821121 0.964740 1.564076 5.668111 0.000000 3.764619 3.240498 3.739153 3.167290 0.965273 4.173821 4.100675 3.510673 2.755874 3.221434 4.975637 3.376142 0.000000 3.237969 2.537241 3.291934 3.563979 1.545538 3.597862 3.829539 3.450574 1.774878 2.315435 4.771619 2.418912 0.983017 0.000000 4.211129 4.176224 3.567505 0.965175 3.174833 3.549794 2.722786 1.743002 4.301972 4.152931 3.215148 5.178847 2.749296 3.159905 0.000000 3.872349 3.667468 3.418840 1.549971 2.257242 3.570927 3.037493 2.178104 3.604614 3.630977 3.737862 4.437020 1.764277 2.249982 0.986119 0.000000 3.799872 3.352221 3.300482 4.197209 5.000635 0.982783 2.760547 3.124921 2.742910 1.770640 3.416852 3.259580 4.347826 3.651936 4.165045 4.038702 0.000000 4.044109 3.662595 3.612466 5.101832 5.769587 1.547847 3.228621 3.801417 3.228824 2.288291 3.747027 3.608000 5.184972 4.419621 5.029641 4.932505 0.965158 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:.9175,.2904,2.096;1.0388,.9126,1.3573;.6485,-.5344,1.6488;-2.4618,-1.186,-1.2489;-1.8669,2.036,.6283;1.2137,-1.2722,-.7897;.1299,-1.9044,.487;-.781,-1.6584,.1943;1.0966,1.6874,-.3958;1.3946,.8726,-.864;.1005,-2.8417,.7142;1.6062,2.4191,-.764;-1.6556,1.7116,-.2559;-.6752,1.7528,-.3142;-2.292,-.9622,-.3255;-2.0895,.003,-.3268;1.7081,-.7618,-1.4686;2.6357,-.9918,-1.3331; 1.5281465 1.3958658 1.1406836 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= 4.04D-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 -8.86153891e-01 1.40954549e-01 -1.21000460e+00 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 -0.003517597 -0.001372407 0.003093426 0.004577875 -0.001904849 0.000342383 -0.000474376 0.003498125 -0.004138392 -0.000110363 0.002687188 -0.002481115 0.001573618 0.001131331 0.003248549 -0.001384524 0.001748855 0.000717996 -0.000230682 -0.002125857 0.001213286 -0.000232012 0.000299847 0.000257142 0.000068812 0.000493520 0.002321609 -0.001845658 -0.000672846 -0.001206275 -0.002374666 0.000727057 -0.001294733 0.003140472 -0.001459572 -0.001432392 0.000462445 0.001685765 -0.001504283 -0.000151055 -0.001860546 -0.000189764 -0.001110143 0.000717829 0.001880143 0.001337432 -0.000456110 0.000216690 0.001483779 -0.000009711 -0.001661447 -0.001213358 -0.003127622 0.000617177 0.004577875 0.001841720 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.877180255245 -458.877180528414 -0.000000273169 -458.877180529952 -0.000000001538 -458.877180531057 -0.000000001105 -458.877180531229 -0.000000000172 -458.877180531233 -0.000000000004 -458.877180531 6 4.572894763392e+02 -1.673631837482e+03 4.632623101676e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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) PT10618.700S Fri Sep 30 02:58:42 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 -0.711824 0.314705 0.405009 0.316506 0.316749 0.432577 -0.818827 0.472118 -0.768460 0.438263 0.333121 0.323239 -0.763213 0.449912 -0.763074 0.449058 -0.737337 0.311478 -0.00000 -19.12888 -19.12837 -19.12527 -19.12419 -19.12388 -19.10642 -1.02744 -1.01835 -1.01606 -1.00478 -1.00108 -0.99182 -0.54560 -0.53983 -0.53192 -0.53103 -0.52696 -0.51449 -0.43583 -0.42835 -0.39980 -0.39554 -0.38878 -0.36835 -0.33055 -0.32903 -0.32533 -0.32369 -0.32143 -0.30937 0.00852 0.04962 0.05003 0.07000 0.08492 0.09635 0.11849 0.12244 0.12669 0.14464 0.14844 0.15475 0.16386 0.16687 0.17835 0.18524 0.19105 0.20213 0.21347 0.21792 0.22470 0.24214 0.24452 0.25009 0.25514 0.27056 0.27410 0.28349 0.28905 0.29267 0.32468 0.36279 0.37976 0.40949 0.42909 0.45367 0.49999 0.51842 0.52720 0.53036 0.55047 0.56241 0.58349 0.58887 0.61409 0.63345 0.63659 0.65222 0.92782 0.92941 0.95300 0.96591 0.97911 0.98920 1.01003 1.02825 1.03904 1.04666 1.05034 1.06051 1.07316 1.08215 1.09025 1.09571 1.10467 1.11022 1.22122 1.23767 1.24898 1.26081 1.27916 1.28277 1.30162 1.33126 1.34447 1.34947 1.36800 1.38667 1.40794 1.41507 1.44321 1.47375 1.51772 1.53115 1.53669 1.58843 1.60461 1.62088 1.63230 1.65144 1.69243 1.70960 1.73727 1.78036 1.83298 1.84351 2.01613 2.02472 2.03098 2.04671 2.06301 2.19281 2.25332 2.29409 2.31499 2.35636 2.37103 2.38802 2.51382 2.53699 2.55573 2.59140 2.59853 2.61785 2.70117 2.70828 2.72472 2.75807 2.77326 2.84621 3.07051 3.07730 3.09504 3.10231 3.11040 3.11499 3.13236 3.13893 3.15096 3.16265 3.16863 3.18393 3.29691 3.30915 3.31618 3.32195 3.33418 3.38365 3.67157 3.69079 3.70275 3.71322 3.72651 3.73238 3.88872 3.89893 3.90957 3.92007 3.93739 3.94741 4.95798 4.99418 5.00317 5.01274 5.01758 5.02770 5.34419 5.38320 5.39327 5.40568 5.44963 5.47880 5.64018 5.64808 5.66180 5.66766 5.67426 5.73432 49.86625 49.87686 49.89207 49.90935 49.92874 49.94977 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 -0.743111 0.356684 0.376003 0.312652 0.308652 0.409814 -0.766430 0.425821 -0.754905 0.404722 0.346770 0.351731 -0.725135 0.416312 -0.732848 0.420223 -0.726623 0.319670 0.00000 7.65093344e-01 -5.69918144e-01 -1.42317441e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9447 -1.4486 -3.6173 4.3549 -37.3218 -26.1404 -53.2154 1.7550 -5.6166 -0.6307 1.5708 12.7521 -14.3229 1.7550 -5.6166 -0.6307 38.6375 -15.8464 -28.5707 15.6115 0.5726 -21.0475 -21.1029 -3.8945 6.7841 -18.9214 -543.4423 -355.3409 -432.3458 -20.0537 -34.0846 33.1943 -20.0090 -15.8923 -18.9388 -154.2009 -143.4048 -125.5291 28.1064 -23.6703 11.2602 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8771805 3.97E-9 8.47E-6 4.8902375,1.3320941,-6.2223316,-4.9584739,7.3093637,3.3861731 C01 [X(H12O6)] -0.0145598 -0.4965425 -1.6397663 0.000003285 -0.000005714 -0.000012252 -0.000013805 -0.000000453 0.000004460 -0.000013137 -0.000000148 -0.000011979 0.000001983 -0.000002639 0.000003618 -0.000013185 -0.000002618 0.000009978 0.000006072 0.000002878 -0.000006430 0.000004038 -0.000008482 -0.000013537 0.000006284 -0.000001038 -0.000005399 -0.000012970 -0.000006875 -0.000008106 0.000009781 -0.000004505 0.000014289 0.000002215 -0.000002564 -0.000006551 0.000005354 0.000010112 0.000010157 0.000010940 -0.000002780 0.000018779 -0.000003662 0.000014581 0.000009379 -0.000002267 0.000007298 0.000004146 -0.000014986 -0.000004064 0.000001794 0.000008629 0.000004565 -0.000007203 0.000015432 0.000002448 -0.000005143 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:-.7727,-1.0475,1.9053;.0788,-1.2393,1.4743;-1.2669,-.5663,1.2147;-.0851,2.8468,-1.1196;1.8636,1.3994,1.773;-.9587,-.745,-1.3705;-1.895,.3382,-.2962;-1.4019,1.1943,-.3033;1.5146,-1.3162,.2057;.946,-1.3865,-.5966;-2.8196,.5538,-.4681;2.2397,-1.941,.0853;1.9238,1.3409,.8114;1.8259,.3841,.6083;-.3136,2.5537,-.2288;.5099,2.1447,.1276;-.293,-1.2799,-1.857;-.7067,-2.1421,-1.9873; Gaussian 16 GINC-CIBELES2-173 LAMSABHI Optimization 6Agua-solo CONF45 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:-.7727,-1.0475,1.9053;.0788,-1.2393,1.4743;-1.2669,-.5663,1.2147;-.0851,2.8468,-1.1196;1.8636,1.3994,1.773;-.9587,-.745,-1.3705;-1.895,.3382,-.2962;-1.4019,1.1943,-.3033;1.5146,-1.3162,.2057;.946,-1.3865,-.5966;-2.8196,.5538,-.4681;2.2397,-1.941,.0853;1.9238,1.3409,.8114;1.8259,.3841,.6083;-.3136,2.5537,-.2288;.5099,2.1447,.1276;-.293,-1.2799,-1.857;-.7067,-2.1421,-1.9873; Optimization 6Agua-solo CONF45 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/CONF45/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 3 4 5 6 6 7 7 8 9 9 9 10 13 13 15 17 2 3 7 15 13 7 17 8 11 15 10 12 14 17 14 16 16 18 0.9735 0.9761 1.8697 0.9652 0.9653 1.79 0.9828 0.9879 0.9648 1.743 0.9859 0.9647 1.7749 1.7706 0.983 1.7643 0.9861 0.9652 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 2 3 3 3 6 6 8 10 10 12 5 5 14 4 4 8 6 6 10 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 6 8 11 8 11 11 12 14 14 14 16 16 8 16 16 10 18 18 103.108 90.9454 104.9152 125.0265 105.0129 121.9734 106.4655 106.6073 110.7365 121.1254 104.9824 107.9681 106.4703 110.1967 105.179 102.3227 98.8798 105.2326 110.0105 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 1 7 7 9 9 13 1 7 7 9 9 13 3 6 8 10 14 16 3 6 8 10 14 16 7 17 15 17 13 15 7 17 15 17 13 15 5 2 9 1 3 1 5 2 9 1 3 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 172.7938 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.796 170.9566 170.0339 176.1128 176.6314 170.9955 187.9132 181.6821 173.2776 182.6087 179.714 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 2 2 3 3 6 6 11 11 3 3 8 8 11 11 10 10 12 12 12 12 14 14 5 5 14 14 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 7 7 7 15 15 15 15 15 15 17 17 17 17 17 17 13 13 13 13 17 17 17 17 15 15 15 15 6 8 11 4 16 4 16 4 16 10 18 10 18 10 18 5 16 5 16 6 18 6 18 4 8 4 8 32.4844 -72.448 163.0794 144.6993 34.4658 51.5558 -58.6777 -80.4869 169.2796 -32.9193 79.4378 72.0812 -175.5617 -166.7902 -54.4331 139.4044 26.0312 -94.6397 151.9871 168.257 59.7932 -55.9274 -164.3912 155.2044 -89.8057 -93.1138 21.8761 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00003 0.00066 0.00109 0.00142 0.00176 0.00258 0.00302 0.00373 0.00446 0.00645 0.00716 0.00776 0.00953 0.01069 0.01224 0.01263 0.01293 0.01334 0.01407 0.01552 0.01583 0.01702 0.01730 0.01838 0.01890 0.02018 0.02119 0.03398 0.04108 0.05143 0.05558 0.06556 0.06804 0.07038 0.17887 0.30405 0.43274 0.43741 0.44700 0.46159 0.46545 0.48602 0.49539 0.52631 0.52643 0.52690 0.52793 0.52847 Angle between quadratic step and forces= 83.31 degrees. 1 2 3 0.01207307 0.00009216 0.00000000 0.00007013 0.00001437 0.00001437 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 A31 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 1.83959 1.84450 3.53317 1.82392 1.82410 3.38265 1.85719 1.86686 1.82329 3.29380 1.86302 1.82309 3.35403 3.34603 1.85763 3.33400 1.86349 1.82388 1.79957 1.58730 1.83112 2.18212 1.83282 2.12884 1.85817 1.86065 1.93272 2.11404 1.83229 1.88440 1.85826 1.92329 1.83572 1.78587 1.72578 1.83666 1.92005 3.01582 2.99841 2.98376 2.96765 3.07375 3.08280 2.98443 3.27970 3.17095 3.02426 3.18712 3.13660 0.56696 -1.26446 2.84627 2.52548 0.60154 0.89982 -1.02412 -1.40476 2.95449 -0.57455 1.38645 1.25805 -3.06413 -2.91104 -0.95004 2.43307 0.45433 -1.65177 2.65268 2.93664 1.04359 -0.97612 -2.86917 2.70883 -1.56741 -1.62514 0.38181 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00019 0.00008 -0.00117 0.00001 0.00002 0.00015 -0.00002 0.00003 0.00000 0.00018 -0.00009 -0.00001 -0.00002 0.00058 0.00001 0.00008 0.00002 -0.00000 0.00007 0.00171 0.00181 -0.00155 -0.00297 0.00081 0.00004 0.00021 0.00268 -0.00285 -0.00038 -0.00090 -0.00259 -0.00255 -0.00001 -0.00350 -0.00047 0.00001 -0.00030 0.00235 -0.00033 -0.00091 -0.00017 0.00124 -0.00127 -0.00041 0.00129 -0.00110 0.00103 -0.00167 -0.00032 -0.00087 0.00168 0.00097 -0.01742 -0.01448 -0.01890 -0.01596 -0.01755 -0.01461 0.00165 0.00112 0.00376 0.00323 0.00143 0.00090 -0.02220 -0.01998 -0.02157 -0.01936 0.01009 0.01035 0.00824 0.00850 0.02897 0.02447 0.02674 0.02224 -0.00019 0.00008 -0.00117 0.00001 0.00002 0.00015 -0.00001 0.00003 0.00000 0.00018 -0.00009 -0.00001 -0.00002 0.00059 0.00001 0.00007 0.00001 -0.00000 0.00007 0.00172 0.00181 -0.00156 -0.00298 0.00081 0.00005 0.00022 0.00266 -0.00284 -0.00038 -0.00088 -0.00264 -0.00255 -0.00001 -0.00355 -0.00048 0.00002 -0.00030 0.00235 -0.00033 -0.00095 -0.00019 0.00119 -0.00131 -0.00041 0.00131 -0.00110 0.00100 -0.00165 -0.00029 -0.00087 0.00169 0.00096 -0.01742 -0.01449 -0.01889 -0.01596 -0.01755 -0.01461 0.00165 0.00113 0.00375 0.00323 0.00143 0.00090 -0.02221 -0.01999 -0.02158 -0.01936 0.01010 0.01035 0.00825 0.00850 0.02898 0.02446 0.02674 0.02221 1.83940 1.84458 3.53200 1.82393 1.82412 3.38280 1.85718 1.86689 1.82330 3.29398 1.86293 1.82308 3.35402 3.34661 1.85764 3.33407 1.86351 1.82388 1.79965 1.58901 1.83293 2.18057 1.82984 2.12965 1.85823 1.86087 1.93537 2.11120 1.83191 1.88352 1.85562 1.92075 1.83571 1.78232 1.72530 1.83668 1.91975 3.01817 2.99808 2.98280 2.96746 3.07494 3.08149 2.98403 3.28101 3.16985 3.02527 3.18547 3.13631 0.56609 -1.26277 2.84724 2.50805 0.58705 0.88092 -1.04008 -1.42231 2.93987 -0.57290 1.38758 1.26181 -3.06090 -2.90961 -0.94914 2.41086 0.43434 -1.67335 2.63332 2.94673 1.05393 -0.96787 -2.86067 2.73781 -1.54295 -1.59841 0.40402 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.050590 0.012084 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.355591e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 294.2091054634 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) -0.0142134038 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.973470 0.000000 0.976069 1.526869 0.000000 4.978760 4.842590 4.300591 0.000000 3.599215 3.199504 3.738396 3.776118 0.000000 3.294980 3.068130 2.609651 3.705050 4.737628 0.000000 2.833122 3.085323 1.869672 3.201024 4.419773 1.790020 0.000000 3.209294 3.357789 2.328613 2.265222 3.875142 2.257490 0.987900 0.000000 2.862261 1.917457 3.052445 4.652499 3.154788 2.987929 3.822880 3.881740 0.000000 3.054267 2.249968 2.975046 4.388322 3.770704 2.153662 3.337115 3.501351 0.985869 0.000000 3.519531 3.922867 2.548993 3.627696 5.260207 2.442167 0.964846 1.564355 4.768250 4.238062 0.000000 3.631164 2.662915 3.932193 5.457083 3.761386 3.712127 4.736744 4.821121 0.964740 1.564076 5.668111 0.000000 3.764619 3.240498 3.739153 3.167290 0.965273 4.173821 4.100675 3.510673 2.755874 3.221434 4.975637 3.376142 0.000000 3.237969 2.537241 3.291934 3.563979 1.545538 3.597862 3.829539 3.450574 1.774878 2.315435 4.771619 2.418912 0.983017 0.000000 4.211129 4.176224 3.567505 0.965175 3.174833 3.549794 2.722786 1.743002 4.301972 4.152931 3.215148 5.178847 2.749296 3.159905 0.000000 3.872349 3.667468 3.418840 1.549971 2.257242 3.570927 3.037493 2.178104 3.604614 3.630977 3.737862 4.437020 1.764277 2.249982 0.986119 0.000000 3.799872 3.352221 3.300482 4.197209 5.000635 0.982783 2.760547 3.124921 2.742910 1.770640 3.416852 3.259580 4.347826 3.651936 4.165045 4.038702 0.000000 4.044109 3.662595 3.612466 5.101832 5.769587 1.547847 3.228621 3.801417 3.228824 2.288291 3.747027 3.608000 5.184972 4.419621 5.029641 4.932505 0.965158 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:.9175,.2904,2.096;1.0388,.9126,1.3573;.6485,-.5344,1.6488;-2.4618,-1.186,-1.2489;-1.8669,2.036,.6283;1.2137,-1.2722,-.7897;.1299,-1.9044,.487;-.781,-1.6584,.1943;1.0966,1.6874,-.3958;1.3946,.8726,-.864;.1005,-2.8417,.7142;1.6062,2.4191,-.764;-1.6556,1.7116,-.2559;-.6752,1.7528,-.3142;-2.292,-.9622,-.3255;-2.0895,.003,-.3268;1.7081,-.7618,-1.4686;2.6357,-.9918,-1.3331; 1.5281465 1.3958658 1.1406836 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= 4.04D-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 -458.877180531236 -458.877180531 1 4.572894752692e+02 -1.673631825340e+03 4.632622990950e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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. 5463 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929626. 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= 2.54D+01 1.59D+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 1.95D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 1.31D-02 2.06D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 3.69D-05 6.48D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 6.01D-08 2.28D-05. 28 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 6.67D-11 7.55D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 4.82D-14 2.93D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 301 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 64.892 0.466 66.820 -0.859 0.214 61.229 59.659 0.906 62.476 -0.990 -0.020 57.221 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1588S Fri Sep 30 03:02:21 2022 -19.12888 -19.12837 -19.12527 -19.12419 -19.12388 -19.10642 -1.02744 -1.01835 -1.01606 -1.00478 -1.00108 -0.99182 -0.54560 -0.53983 -0.53192 -0.53103 -0.52696 -0.51449 -0.43583 -0.42835 -0.39980 -0.39554 -0.38878 -0.36835 -0.33055 -0.32903 -0.32533 -0.32369 -0.32143 -0.30937 0.00852 0.04962 0.05003 0.07000 0.08492 0.09635 0.11849 0.12244 0.12669 0.14464 0.14844 0.15475 0.16386 0.16687 0.17835 0.18524 0.19105 0.20213 0.21347 0.21792 0.22470 0.24214 0.24452 0.25009 0.25514 0.27056 0.27410 0.28349 0.28905 0.29267 0.32468 0.36279 0.37976 0.40949 0.42909 0.45367 0.49999 0.51842 0.52720 0.53036 0.55047 0.56241 0.58349 0.58887 0.61409 0.63345 0.63659 0.65222 0.92782 0.92941 0.95300 0.96591 0.97911 0.98920 1.01003 1.02825 1.03904 1.04666 1.05034 1.06051 1.07316 1.08215 1.09025 1.09571 1.10467 1.11022 1.22122 1.23767 1.24898 1.26081 1.27916 1.28277 1.30162 1.33126 1.34447 1.34947 1.36800 1.38667 1.40794 1.41507 1.44321 1.47375 1.51772 1.53115 1.53669 1.58843 1.60461 1.62088 1.63230 1.65144 1.69243 1.70960 1.73727 1.78036 1.83298 1.84351 2.01613 2.02472 2.03098 2.04671 2.06301 2.19281 2.25332 2.29409 2.31499 2.35636 2.37103 2.38802 2.51382 2.53699 2.55573 2.59140 2.59853 2.61785 2.70117 2.70828 2.72472 2.75807 2.77326 2.84621 3.07051 3.07730 3.09504 3.10231 3.11040 3.11499 3.13236 3.13893 3.15096 3.16265 3.16863 3.18393 3.29691 3.30915 3.31618 3.32195 3.33418 3.38365 3.67157 3.69079 3.70275 3.71322 3.72651 3.73238 3.88872 3.89893 3.90957 3.92007 3.93739 3.94741 4.95798 4.99418 5.00317 5.01274 5.01758 5.02770 5.34419 5.38320 5.39327 5.40568 5.44963 5.47880 5.64018 5.64808 5.66180 5.66766 5.67426 5.73432 49.86625 49.87686 49.89207 49.90935 49.92874 49.94977 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 -0.743110 0.356684 0.376003 0.312652 0.308652 0.409814 -0.766430 0.425821 -0.754905 0.404722 0.346770 0.351731 -0.725135 0.416312 -0.732848 0.420223 -0.726623 0.319670 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.010424 0.006161 0.001548 -0.000172 0.000026 0.002861 -0.00000 7.65093334e-01 -5.69918106e-01 -1.42317441e+00 6.48920165e+01 4.65922090e-01 6.68203487e+01 -8.59045346e-01 2.13942768e-01 6.12287668e+01 -16.7361 -10.3227 0.0008 0.0013 0.0015 5.1331 14.7767 37.8048 46.9549 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 -10.4206 37.3910 46.5416 56.1692 83.2491 134.7526 176.6022 192.8877 202.1569 204.3743 219.2496 236.6380 250.0121 256.2619 259.7268 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0.100000e+01 0.000000 0.000000 0.441542e+08 7.644972 17.603198 0.556392e+06 5.745381 13.229229 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9447 -1.4486 -3.6173 4.3549 -37.3218 -26.1404 -53.2154 1.7550 -5.6166 -0.6307 1.5708 12.7521 -14.3229 1.7550 -5.6166 -0.6307 38.6375 -15.8464 -28.5707 15.6115 0.5726 -21.0475 -21.1029 -3.8945 6.7841 -18.9214 -543.4423 -355.3409 -432.3458 -20.0537 -34.0846 33.1943 -20.0090 -15.8923 -18.9388 -154.2009 -143.4048 -125.5291 28.1064 -23.6703 11.2602 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8771805 5.46E-10 8.47E-6 0.1445932 0.1595432 -458.7176374 -458.7166932 -458.7732193 4.8902374,1.3320939,-6.2223313,-4.9584739,7.3093634,3.3861731 C01 [X(H12O6)] -0.0145598 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0.000004036 -0.000008480 -0.000013536 0.000006284 -0.000001039 -0.000005400 -0.000012969 -0.000006875 -0.000008108 0.000009783 -0.000004505 0.000014291 0.000002215 -0.000002564 -0.000006551 0.000005353 0.000010112 0.000010157 0.000010940 -0.000002781 0.000018776 -0.000003660 0.000014582 0.000009379 -0.000002267 0.000007294 0.000004150 -0.000014988 -0.000004062 0.000001794 0.000008621 0.000004561 -0.000007199 0.000015434 0.000002457 -0.000005143 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:-.7727,-1.0475,1.9053;.0788,-1.2393,1.4743;-1.2669,-.5663,1.2147;-.0851,2.8468,-1.1196;1.8636,1.3994,1.773;-.9587,-.745,-1.3705;-1.895,.3382,-.2962;-1.4019,1.1943,-.3033;1.5146,-1.3162,.2057;.946,-1.3865,-.5966;-2.8196,.5538,-.4681;2.2397,-1.941,.0853;1.9238,1.3409,.8114;1.8259,.3841,.6083;-.3136,2.5537,-.2288;.5099,2.1447,.1276;-.293,-1.2799,-1.857;-.7067,-2.1421,-1.9873; 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 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:-.7727,-1.0475,1.9053;.0788,-1.2393,1.4743;-1.2669,-.5663,1.2147;-.0851,2.8468,-1.1196;1.8636,1.3994,1.773;-.9587,-.745,-1.3705;-1.895,.3382,-.2962;-1.4019,1.1943,-.3033;1.5146,-1.3162,.2057;.946,-1.3865,-.5966;-2.8196,.5538,-.4681;2.2397,-1.941,.0853;1.9238,1.3409,.8114;1.8259,.3841,.6083;-.3136,2.5537,-.2288;.5099,2.1447,.1276;-.293,-1.2799,-1.857;-.7067,-2.1421,-1.9873; 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 CONF45 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 30 294.2091054634 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) -0.0142134038 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.973470 0.000000 0.976069 1.526869 0.000000 4.978760 4.842590 4.300591 0.000000 3.599215 3.199504 3.738396 3.776118 0.000000 3.294980 3.068130 2.609651 3.705050 4.737628 0.000000 2.833122 3.085323 1.869672 3.201024 4.419773 1.790020 0.000000 3.209294 3.357789 2.328613 2.265222 3.875142 2.257490 0.987900 0.000000 2.862261 1.917457 3.052445 4.652499 3.154788 2.987929 3.822880 3.881740 0.000000 3.054267 2.249968 2.975046 4.388322 3.770704 2.153662 3.337115 3.501351 0.985869 0.000000 3.519531 3.922867 2.548993 3.627696 5.260207 2.442167 0.964846 1.564355 4.768250 4.238062 0.000000 3.631164 2.662915 3.932193 5.457083 3.761386 3.712127 4.736744 4.821121 0.964740 1.564076 5.668111 0.000000 3.764619 3.240498 3.739153 3.167290 0.965273 4.173821 4.100675 3.510673 2.755874 3.221434 4.975637 3.376142 0.000000 3.237969 2.537241 3.291934 3.563979 1.545538 3.597862 3.829539 3.450574 1.774878 2.315435 4.771619 2.418912 0.983017 0.000000 4.211129 4.176224 3.567505 0.965175 3.174833 3.549794 2.722786 1.743002 4.301972 4.152931 3.215148 5.178847 2.749296 3.159905 0.000000 3.872349 3.667468 3.418840 1.549971 2.257242 3.570927 3.037493 2.178104 3.604614 3.630977 3.737862 4.437020 1.764277 2.249982 0.986119 0.000000 3.799872 3.352221 3.300482 4.197209 5.000635 0.982783 2.760547 3.124921 2.742910 1.770640 3.416852 3.259580 4.347826 3.651936 4.165045 4.038702 0.000000 4.044109 3.662595 3.612466 5.101832 5.769587 1.547847 3.228621 3.801417 3.228824 2.288291 3.747027 3.608000 5.184972 4.419621 5.029641 4.932505 0.965158 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:.9175,.2904,2.096;1.0388,.9126,1.3573;.6485,-.5344,1.6488;-2.4618,-1.186,-1.2489;-1.8669,2.036,.6283;1.2137,-1.2722,-.7897;.1299,-1.9044,.487;-.781,-1.6584,.1943;1.0966,1.6874,-.3958;1.3946,.8726,-.864;.1005,-2.8417,.7142;1.6062,2.4191,-.764;-1.6556,1.7116,-.2559;-.6752,1.7528,-.3142;-2.292,-.9622,-.3255;-2.0895,.003,-.3268;1.7081,-.7618,-1.4686;2.6357,-.9918,-1.3331; 1.5281465 1.3958658 1.1406836 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= 4.04D-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 -458.877180531235 -458.877180531 1 4.572894768958e+02 -1.673631825842e+03 4.632622979704e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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. PT49S Fri Sep 30 03:02:28 2022 -19.12888 -19.12837 -19.12527 -19.12419 -19.12388 -19.10642 -1.02744 -1.01835 -1.01606 -1.00478 -1.00108 -0.99182 -0.54560 -0.53983 -0.53192 -0.53103 -0.52696 -0.51449 -0.43583 -0.42835 -0.39980 -0.39554 -0.38878 -0.36835 -0.33055 -0.32903 -0.32533 -0.32369 -0.32143 -0.30937 0.00852 0.04962 0.05003 0.07000 0.08492 0.09635 0.11849 0.12244 0.12669 0.14464 0.14844 0.15475 0.16386 0.16687 0.17835 0.18524 0.19105 0.20213 0.21347 0.21792 0.22470 0.24214 0.24452 0.25009 0.25514 0.27056 0.27410 0.28349 0.28905 0.29267 0.32468 0.36279 0.37976 0.40949 0.42909 0.45367 0.49999 0.51842 0.52720 0.53036 0.55047 0.56241 0.58349 0.58887 0.61409 0.63345 0.63659 0.65222 0.92782 0.92941 0.95300 0.96591 0.97911 0.98920 1.01003 1.02825 1.03904 1.04666 1.05034 1.06051 1.07316 1.08215 1.09025 1.09571 1.10467 1.11022 1.22122 1.23767 1.24898 1.26081 1.27916 1.28277 1.30162 1.33126 1.34447 1.34947 1.36800 1.38667 1.40794 1.41507 1.44321 1.47375 1.51772 1.53115 1.53669 1.58843 1.60461 1.62088 1.63230 1.65144 1.69243 1.70960 1.73727 1.78036 1.83298 1.84351 2.01613 2.02472 2.03098 2.04671 2.06301 2.19281 2.25332 2.29409 2.31499 2.35636 2.37103 2.38802 2.51382 2.53699 2.55573 2.59140 2.59853 2.61785 2.70117 2.70828 2.72472 2.75807 2.77326 2.84621 3.07051 3.07730 3.09504 3.10231 3.11040 3.11499 3.13236 3.13893 3.15096 3.16265 3.16863 3.18393 3.29691 3.30915 3.31618 3.32195 3.33418 3.38365 3.67157 3.69079 3.70275 3.71322 3.72651 3.73238 3.88872 3.89893 3.90957 3.92007 3.93739 3.94741 4.95798 4.99418 5.00317 5.01274 5.01758 5.02770 5.34419 5.38320 5.39327 5.40568 5.44963 5.47880 5.64018 5.64808 5.66180 5.66766 5.67426 5.73432 49.86625 49.87686 49.89207 49.90935 49.92874 49.94977 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 -0.743111 0.356684 0.376003 0.312652 0.308652 0.409814 -0.766430 0.425821 -0.754905 0.404722 0.346770 0.351731 -0.725135 0.416312 -0.732848 0.420223 -0.726624 0.319670 -0.00000 1.9447 -1.4486 -3.6173 4.3549 -37.3218 -26.1404 -53.2154 1.7550 -5.6166 -0.6307 1.5708 12.7521 -14.3229 1.7550 -5.6166 -0.6307 38.6375 -15.8464 -28.5707 15.6115 0.5726 -21.0475 -21.1029 -3.8945 6.7841 -18.9214 -543.4423 -355.3409 -432.3458 -20.0537 -34.0846 33.1943 -20.0090 -15.8923 -18.9388 -154.2009 -143.4048 -125.5291 28.1064 -23.6703 11.2602 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-173 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF45 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8771805 RMSD=4.799e-10 Dipole=-0.0145599,-0.4965425,-1.6397663 Quadrupole=4.8902376,1.3320941,-6.2223318,-4.9584739,7.3093638,3.3861733 PG=C01 [X(H12O6)] 0 -0.772677133 -1.0475079888 1.9052943903 0 0.0788410236 -1.2392793622 1.4742664476 0 -1.2669356963 -0.5663382762 1.2147182235 0 -0.0850506634 2.8467812138 -1.1195588964 0 1.863556577 1.3993511845 1.7730075307 0 -0.9586932816 -0.7450395503 -1.370496055 0 -1.8949890937 0.3382332057 -0.2962322171 0 -1.4019456466 1.1942736224 -0.3033261591 0 1.51459509 -1.3162280715 0.2056723496 0 0.9460171606 -1.3865187965 -0.5966469157 0 -2.8196147266 0.5537561676 -0.4681197484 0 2.2397449762 -1.9410478956 0.0853343128 0 1.9238209077 1.3409281535 0.811390601 0 1.8259120836 0.3841176335 0.6082883092 0 -0.3135624947 2.5536586341 -0.2288150019 0 0.5099079799 2.144661208 0.1276230245 0 -0.2930426092 -1.2798956949 -1.8570156988 0 -0.7066832061 -2.1421364175 -1.9872946619 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:-.7727,-1.0475,1.9053;.0788,-1.2393,1.4743;-1.2669,-.5663,1.2147;-.0851,2.8468,-1.1196;1.8636,1.3994,1.773;-.9587,-.745,-1.3705;-1.895,.3382,-.2962;-1.4019,1.1943,-.3033;1.5146,-1.3162,.2057;.946,-1.3865,-.5966;-2.8196,.5538,-.4681;2.2397,-1.941,.0853;1.9238,1.3409,.8114;1.8259,.3841,.6083;-.3136,2.5537,-.2288;.5099,2.1447,.1276;-.293,-1.2799,-1.857;-.7067,-2.1421,-1.9873; 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 CONF45 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 30 294.2091054634 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) -0.0142134038 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.973470 0.000000 0.976069 1.526869 0.000000 4.978760 4.842590 4.300591 0.000000 3.599215 3.199504 3.738396 3.776118 0.000000 3.294980 3.068130 2.609651 3.705050 4.737628 0.000000 2.833122 3.085323 1.869672 3.201024 4.419773 1.790020 0.000000 3.209294 3.357789 2.328613 2.265222 3.875142 2.257490 0.987900 0.000000 2.862261 1.917457 3.052445 4.652499 3.154788 2.987929 3.822880 3.881740 0.000000 3.054267 2.249968 2.975046 4.388322 3.770704 2.153662 3.337115 3.501351 0.985869 0.000000 3.519531 3.922867 2.548993 3.627696 5.260207 2.442167 0.964846 1.564355 4.768250 4.238062 0.000000 3.631164 2.662915 3.932193 5.457083 3.761386 3.712127 4.736744 4.821121 0.964740 1.564076 5.668111 0.000000 3.764619 3.240498 3.739153 3.167290 0.965273 4.173821 4.100675 3.510673 2.755874 3.221434 4.975637 3.376142 0.000000 3.237969 2.537241 3.291934 3.563979 1.545538 3.597862 3.829539 3.450574 1.774878 2.315435 4.771619 2.418912 0.983017 0.000000 4.211129 4.176224 3.567505 0.965175 3.174833 3.549794 2.722786 1.743002 4.301972 4.152931 3.215148 5.178847 2.749296 3.159905 0.000000 3.872349 3.667468 3.418840 1.549971 2.257242 3.570927 3.037493 2.178104 3.604614 3.630977 3.737862 4.437020 1.764277 2.249982 0.986119 0.000000 3.799872 3.352221 3.300482 4.197209 5.000635 0.982783 2.760547 3.124921 2.742910 1.770640 3.416852 3.259580 4.347826 3.651936 4.165045 4.038702 0.000000 4.044109 3.662595 3.612466 5.101832 5.769587 1.547847 3.228621 3.801417 3.228824 2.288291 3.747027 3.608000 5.184972 4.419621 5.029641 4.932505 0.965158 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:.9175,.2904,2.096;1.0388,.9126,1.3573;.6485,-.5344,1.6488;-2.4618,-1.186,-1.2489;-1.8669,2.036,.6283;1.2137,-1.2722,-.7897;.1299,-1.9044,.487;-.781,-1.6584,.1943;1.0966,1.6874,-.3958;1.3946,.8726,-.864;.1005,-2.8417,.7142;1.6062,2.4191,-.764;-1.6556,1.7116,-.2559;-.6752,1.7528,-.3142;-2.292,-.9622,-.3255;-2.0895,.003,-.3268;1.7081,-.7618,-1.4686;2.6357,-.9918,-1.3331; 1.5281465 1.3958658 1.1406836 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= 4.04D-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 -458.877180531235 -458.877180531 1 4.572894768958e+02 -1.673631825842e+03 4.632622979704e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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 7.7276 160.44 0.0249 0.000 30 31 0.69351 -458.593195809 2 Singlet-A 7.9963 155.05 0.0312 0.000 28 31 -0.13470 28 33 0.11028 29 31 0.66709 3 Singlet-A 8.0618 153.79 0.0284 0.000 27 31 -0.15861 28 31 0.64941 29 31 0.12894 29 33 0.10136 4 Singlet-A 8.1086 152.90 0.0701 0.000 27 31 0.65785 27 33 0.11110 28 31 0.15772 5 Singlet-A 8.2023 151.16 0.1276 0.000 25 32 0.11764 26 31 0.67568 6 Singlet-A 8.2742 149.84 0.1596 0.000 25 31 0.68040 26 32 0.11833 7 Singlet-A 8.9447 138.61 0.0013 0.000 30 32 0.65000 30 33 -0.23930 8 Singlet-A 9.0621 136.82 0.0045 0.000 24 31 -0.10696 27 33 -0.12652 30 32 0.23801 30 33 0.62282 9 Singlet-A 9.1493 135.51 0.0236 0.000 24 31 -0.25232 25 33 -0.11276 28 31 -0.14900 28 33 -0.20469 28 34 0.13936 29 32 0.25231 29 33 0.46977 10 Singlet-A 9.1767 135.11 0.0165 0.000 24 31 -0.11588 26 32 0.10996 26 33 -0.10017 27 31 0.12556 27 33 -0.14454 28 32 0.25313 28 33 0.21243 29 32 0.41867 29 33 -0.25678 11 Singlet-A 9.2090 134.63 0.0117 0.000 25 32 -0.12580 27 32 -0.14036 27 33 0.19175 28 32 0.26061 28 33 0.42126 29 31 -0.11622 29 32 -0.16560 29 33 0.25658 29 34 0.10682 12 Singlet-A 9.2282 134.35 0.0361 0.000 24 31 0.30485 25 32 0.16655 27 32 -0.23620 27 33 0.24356 28 32 -0.26001 29 32 0.31768 29 33 0.10087 30 33 0.15980 13 Singlet-A 9.2803 133.60 0.0277 0.000 25 31 -0.15253 25 33 -0.17742 26 32 0.43244 27 32 -0.24286 28 32 0.19438 28 33 -0.24954 28 35 0.11861 29 34 -0.11442 14 Singlet-A 9.3201 133.03 0.0034 0.000 24 31 0.40121 25 32 -0.27212 26 31 0.11979 26 32 -0.18198 26 33 0.16377 27 32 -0.12790 27 33 -0.34263 15 Singlet-A 9.3446 132.68 0.0159 0.000 26 32 -0.11112 28 32 0.10712 30 34 0.62519 30 36 -0.17333 16 Singlet-A 9.3896 132.04 0.0289 0.000 24 31 0.12222 26 32 -0.24233 27 32 0.17135 27 33 0.37195 28 32 0.36637 28 33 -0.21975 30 34 -0.16931 17 Singlet-A 9.4044 131.84 0.0351 0.000 25 32 -0.18401 26 32 0.26970 26 33 0.20599 27 32 0.46457 27 34 0.10425 28 33 0.10775 29 32 0.21944 30 34 0.10798 18 Singlet-A 9.4468 131.24 0.0054 0.000 24 31 0.28610 25 32 0.43022 26 32 0.12063 26 33 -0.15145 27 32 0.18149 27 33 -0.15931 28 32 0.21540 29 32 -0.13287 29 33 0.19634 19 Singlet-A 9.4883 130.67 0.0063 0.000 25 32 -0.21586 25 33 0.48044 26 32 0.17168 26 33 -0.35264 28 33 -0.12522 20 Singlet-A 9.5048 130.44 0.0263 0.000 24 31 -0.14730 25 32 0.19582 25 33 0.38700 26 33 0.46952 27 32 -0.11845 28 34 -0.10915 PT1230.100S Fri Sep 30 03:05:08 2022 -19.12888 -19.12837 -19.12527 -19.12419 -19.12388 -19.10642 -1.02744 -1.01835 -1.01606 -1.00478 -1.00108 -0.99182 -0.54560 -0.53983 -0.53192 -0.53103 -0.52696 -0.51449 -0.43583 -0.42835 -0.39980 -0.39554 -0.38878 -0.36835 -0.33055 -0.32903 -0.32533 -0.32369 -0.32143 -0.30937 0.00852 0.04962 0.05003 0.07000 0.08492 0.09635 0.11849 0.12244 0.12669 0.14464 0.14844 0.15475 0.16386 0.16687 0.17835 0.18524 0.19105 0.20213 0.21347 0.21792 0.22470 0.24214 0.24452 0.25009 0.25514 0.27056 0.27410 0.28349 0.28905 0.29267 0.32468 0.36279 0.37976 0.40949 0.42909 0.45367 0.49999 0.51842 0.52720 0.53036 0.55047 0.56241 0.58349 0.58887 0.61409 0.63345 0.63659 0.65222 0.92782 0.92941 0.95300 0.96591 0.97911 0.98920 1.01003 1.02825 1.03904 1.04666 1.05034 1.06051 1.07316 1.08215 1.09025 1.09571 1.10467 1.11022 1.22122 1.23767 1.24898 1.26081 1.27916 1.28277 1.30162 1.33126 1.34447 1.34947 1.36800 1.38667 1.40794 1.41507 1.44321 1.47375 1.51772 1.53115 1.53669 1.58843 1.60461 1.62088 1.63230 1.65144 1.69243 1.70960 1.73727 1.78036 1.83298 1.84351 2.01613 2.02472 2.03098 2.04671 2.06301 2.19281 2.25332 2.29409 2.31499 2.35636 2.37103 2.38802 2.51382 2.53699 2.55573 2.59140 2.59853 2.61785 2.70117 2.70828 2.72472 2.75807 2.77326 2.84621 3.07051 3.07730 3.09504 3.10231 3.11040 3.11499 3.13236 3.13893 3.15096 3.16265 3.16863 3.18393 3.29691 3.30915 3.31618 3.32195 3.33418 3.38365 3.67157 3.69079 3.70275 3.71322 3.72651 3.73238 3.88872 3.89893 3.90957 3.92007 3.93739 3.94741 4.95798 4.99418 5.00317 5.01274 5.01758 5.02770 5.34419 5.38320 5.39327 5.40568 5.44963 5.47880 5.64018 5.64808 5.66180 5.66766 5.67426 5.73432 49.86625 49.87686 49.89207 49.90935 49.92874 49.94977 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 -0.743111 0.356684 0.376003 0.312652 0.308652 0.409814 -0.766430 0.425821 -0.754905 0.404722 0.346770 0.351731 -0.725135 0.416312 -0.732848 0.420223 -0.726624 0.319670 -0.00000 1.9447 -1.4486 -3.6173 4.3549 -37.3218 -26.1404 -53.2154 1.7550 -5.6166 -0.6307 1.5708 12.7521 -14.3229 1.7550 -5.6166 -0.6307 38.6375 -15.8464 -28.5707 15.6115 0.5726 -21.0475 -21.1029 -3.8945 6.7841 -18.9214 -543.4423 -355.3409 -432.3458 -20.0537 -34.0846 33.1943 -20.0090 -15.8923 -18.9388 -154.2009 -143.4048 -125.5291 28.1064 -23.6703 11.2602 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-173 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF45 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8771805 RMSD=4.799e-10 PG=C01[X(H12O6)] 0 -0.772677133 -1.0475079888 1.9052943903 0 0.0788410236 -1.2392793622 1.4742664476 0 -1.2669356963 -0.5663382762 1.2147182235 0 -0.0850506634 2.8467812138 -1.1195588964 0 1.863556577 1.3993511845 1.7730075307 0 -0.9586932816 -0.7450395503 -1.370496055 0 -1.8949890937 0.3382332057 -0.2962322171 0 -1.4019456466 1.1942736224 -0.3033261591 0 1.51459509 -1.3162280715 0.2056723496 0 0.9460171606 -1.3865187965 -0.5966469157 0 -2.8196147266 0.5537561676 -0.4681197484 0 2.2397449762 -1.9410478956 0.0853343128 0 1.9238209077 1.3409281535 0.811390601 0 1.8259120836 0.3841176335 0.6082883092 0 -0.3135624947 2.5536586341 -0.2288150019 0 0.5099079799 2.144661208 0.1276230245 0 -0.2930426092 -1.2798956949 -1.8570156988 0 -0.7066832061 -2.1421364175 -1.9872946619 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:-.7727,-1.0475,1.9053;.0788,-1.2393,1.4743;-1.2669,-.5663,1.2147;-.0851,2.8468,-1.1196;1.8636,1.3994,1.773;-.9587,-.745,-1.3705;-1.895,.3382,-.2962;-1.4019,1.1943,-.3033;1.5146,-1.3162,.2057;.946,-1.3865,-.5966;-2.8196,.5538,-.4681;2.2397,-1.941,.0853;1.9238,1.3409,.8114;1.8259,.3841,.6083;-.3136,2.5537,-.2288;.5099,2.1447,.1276;-.293,-1.2799,-1.857;-.7067,-2.1421,-1.9873; 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 CONF45 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 30 294.2091054634 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) -0.0142134038 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.973470 0.000000 0.976069 1.526869 0.000000 4.978760 4.842590 4.300591 0.000000 3.599215 3.199504 3.738396 3.776118 0.000000 3.294980 3.068130 2.609651 3.705050 4.737628 0.000000 2.833122 3.085323 1.869672 3.201024 4.419773 1.790020 0.000000 3.209294 3.357789 2.328613 2.265222 3.875142 2.257490 0.987900 0.000000 2.862261 1.917457 3.052445 4.652499 3.154788 2.987929 3.822880 3.881740 0.000000 3.054267 2.249968 2.975046 4.388322 3.770704 2.153662 3.337115 3.501351 0.985869 0.000000 3.519531 3.922867 2.548993 3.627696 5.260207 2.442167 0.964846 1.564355 4.768250 4.238062 0.000000 3.631164 2.662915 3.932193 5.457083 3.761386 3.712127 4.736744 4.821121 0.964740 1.564076 5.668111 0.000000 3.764619 3.240498 3.739153 3.167290 0.965273 4.173821 4.100675 3.510673 2.755874 3.221434 4.975637 3.376142 0.000000 3.237969 2.537241 3.291934 3.563979 1.545538 3.597862 3.829539 3.450574 1.774878 2.315435 4.771619 2.418912 0.983017 0.000000 4.211129 4.176224 3.567505 0.965175 3.174833 3.549794 2.722786 1.743002 4.301972 4.152931 3.215148 5.178847 2.749296 3.159905 0.000000 3.872349 3.667468 3.418840 1.549971 2.257242 3.570927 3.037493 2.178104 3.604614 3.630977 3.737862 4.437020 1.764277 2.249982 0.986119 0.000000 3.799872 3.352221 3.300482 4.197209 5.000635 0.982783 2.760547 3.124921 2.742910 1.770640 3.416852 3.259580 4.347826 3.651936 4.165045 4.038702 0.000000 4.044109 3.662595 3.612466 5.101832 5.769587 1.547847 3.228621 3.801417 3.228824 2.288291 3.747027 3.608000 5.184972 4.419621 5.029641 4.932505 0.965158 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:.9175,.2904,2.096;1.0388,.9126,1.3573;.6485,-.5344,1.6488;-2.4618,-1.186,-1.2489;-1.8669,2.036,.6283;1.2137,-1.2722,-.7897;.1299,-1.9044,.487;-.781,-1.6584,.1943;1.0966,1.6874,-.3958;1.3946,.8726,-.864;.1005,-2.8417,.7142;1.6062,2.4191,-.764;-1.6556,1.7116,-.2559;-.6752,1.7528,-.3142;-2.292,-.9622,-.3255;-2.0895,.003,-.3268;1.7081,-.7618,-1.4686;2.6357,-.9918,-1.3331; 1.5281465 1.3958658 1.1406836 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= 2.57D-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 -458.881988105919 -458.893150304223 -0.011162198303 -458.893200505843 -0.000050201620 -458.893209606240 -0.000009100397 -458.893215222851 -0.000005616611 -458.893215259711 -0.000000036859 -458.893215276695 -0.000000016984 -458.893215276850 -0.000000000156 -458.893215277 8 4.572490477764e+02 -1.673734646176e+03 4.633895126787e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415284946 LenY= 1415141621 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. PT451.800S Fri Sep 30 03:06:06 2022 -19.12859 -19.12811 -19.12510 -19.12403 -19.12366 -19.10665 -1.02653 -1.01747 -1.01504 -1.00377 -1.00004 -0.99087 -0.54455 -0.53879 -0.53080 -0.52998 -0.52591 -0.51355 -0.43594 -0.42839 -0.40010 -0.39565 -0.38903 -0.36867 -0.33088 -0.32933 -0.32561 -0.32395 -0.32170 -0.30998 0.00734 0.04752 0.04851 0.06813 0.08303 0.09449 0.11759 0.12137 0.12583 0.14359 0.14719 0.15340 0.16219 0.16500 0.17647 0.18281 0.18862 0.19858 0.21150 0.21611 0.22069 0.23859 0.24053 0.24620 0.25128 0.26604 0.27156 0.28113 0.28611 0.29046 0.31617 0.34715 0.36681 0.39586 0.41350 0.43833 0.48027 0.49113 0.49941 0.50195 0.51677 0.52304 0.53712 0.54973 0.55274 0.57068 0.58759 0.59564 0.61222 0.62733 0.63845 0.66533 0.66603 0.67742 0.70423 0.71711 0.73570 0.74754 0.77771 0.78548 0.79650 0.81277 0.82590 0.83798 0.84921 0.85934 0.86547 0.88283 0.88362 0.89556 0.91380 0.93160 0.93686 0.94355 0.95574 0.96402 0.96903 0.98496 0.99800 1.01777 1.02696 1.04477 1.04817 1.05399 1.06237 1.07280 1.08235 1.09759 1.10933 1.11360 1.13270 1.13507 1.13844 1.18287 1.20475 1.20602 1.23122 1.24329 1.25511 1.26121 1.28693 1.30285 1.30943 1.32327 1.33430 1.35445 1.36126 1.38221 1.39399 1.42560 1.46563 1.49354 1.49994 1.52069 1.53609 1.55447 1.56815 1.57447 1.58975 1.59779 1.61227 1.65055 1.66542 1.71403 1.74239 1.80509 1.85528 1.87640 1.88246 1.99927 2.04115 2.06647 2.12907 2.20399 2.21256 2.23601 2.25917 2.32432 2.65758 2.68580 2.69674 2.72986 2.73289 2.75910 2.78462 2.79443 2.84618 2.87722 2.94309 2.97709 3.07381 3.11503 3.12524 3.14343 3.15805 3.18801 3.19529 3.22604 3.25271 3.26677 3.27557 3.29357 3.32004 3.34272 3.36611 3.37986 3.39820 3.41391 3.43426 3.45182 3.45568 3.45884 3.48052 3.48805 3.50814 3.51855 3.52938 3.54240 3.57116 3.59716 3.78736 3.80107 3.80596 3.85830 3.86420 3.98154 4.01444 4.02439 4.03864 4.04704 4.05396 4.09236 4.14611 4.15451 4.16978 4.17316 4.20375 4.23643 4.29862 4.31418 4.33508 4.37289 4.38204 4.41202 4.62356 4.63482 4.63919 4.64452 4.65518 4.76132 4.82864 4.84103 4.84984 4.85420 4.87191 4.89719 5.00601 5.02271 5.04976 5.05514 5.06919 5.12858 5.13851 5.15347 5.17470 5.19466 5.21620 5.24872 5.26691 5.27535 5.29037 5.29836 5.30706 5.34309 5.35371 5.36117 5.37223 5.39398 5.40669 5.41289 5.43043 5.44719 5.45270 5.46496 5.47872 5.50231 5.53866 5.57052 5.57677 5.58495 5.59719 5.59857 5.61147 5.64949 5.67773 5.68511 5.72863 5.75913 5.78391 5.78578 5.79350 5.83758 5.87886 5.91405 6.92456 6.93396 6.97262 6.98467 6.99818 7.00168 7.01418 7.03040 7.04410 7.06298 7.10482 7.14624 14.34571 14.35109 14.36778 14.37633 14.37803 14.38393 14.39047 14.39661 14.39968 14.41462 14.42337 14.43078 14.44995 14.45351 14.46930 14.48237 14.48914 14.49430 14.64925 14.66501 14.66673 14.67068 14.67850 14.68580 15.05992 15.06219 15.06550 15.06750 15.07420 15.10689 50.00145 50.00679 50.01844 50.02144 50.04725 50.06013 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 -0.816287 0.377218 0.408703 0.292722 0.289483 0.471808 -0.752314 0.477269 -0.729598 0.449439 0.304079 0.307354 -0.767714 0.466825 -0.795913 0.499825 -0.775519 0.292622 -0.00000 1.8294 -1.3928 -3.5097 4.1957 -37.0466 -26.1365 -52.1990 1.8039 -5.4592 -0.6798 1.4141 12.3242 -13.7383 1.8039 -5.4592 -0.6798 36.9291 -15.4681 -27.1646 15.0598 0.5933 -20.5450 -20.1285 -3.6057 6.8338 -18.3326 -540.4597 -356.0267 -422.0697 -19.2550 -33.9149 33.3286 -20.7700 -14.5246 -17.5297 -152.8655 -141.6376 -124.8861 27.1506 -22.6549 10.9546 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-173 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF45 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8932153 RMSD=7.807e-09 Dipole=-0.006028,-0.460935,-1.5850637 Quadrupole=4.7522423,1.243443,-5.9956852,-4.8787129,6.9837406,3.2570724 PG=C01 [X(H12O6)] 0 -0.772677133 -1.0475079888 1.9052943903 0 0.0788410236 -1.2392793622 1.4742664476 0 -1.2669356963 -0.5663382762 1.2147182235 0 -0.0850506634 2.8467812138 -1.1195588964 0 1.863556577 1.3993511845 1.7730075307 0 -0.9586932816 -0.7450395503 -1.370496055 0 -1.8949890937 0.3382332057 -0.2962322171 0 -1.4019456466 1.1942736224 -0.3033261591 0 1.51459509 -1.3162280715 0.2056723496 0 0.9460171606 -1.3865187965 -0.5966469157 0 -2.8196147266 0.5537561676 -0.4681197484 0 2.2397449762 -1.9410478956 0.0853343128 0 1.9238209077 1.3409281535 0.811390601 0 1.8259120836 0.3841176335 0.6082883092 0 -0.3135624947 2.5536586341 -0.2288150019 0 0.5099079799 2.144661208 0.1276230245 0 -0.2930426092 -1.2798956949 -1.8570156988 0 -0.7066832061 -2.1421364175 -1.9872946619