Gaussian 16 GINC-CIBELES2-215 LAMSABHI Optimization 6Agua-solo CONF23 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 18 18 30 30 204 (5D, 7F) 6-311+G(d,p) 48 48 C1[X(H12O6)] C1[X(H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 95.9964 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.505,-1.5066,.0116;-.2505,-.9211,-.3434;.3079,-2.4017,-.2729;1.2496,1.1074,-1.9426;-.8098,.7726,-1.2824;1.8302,-.7363,-.9228;-2.0025,.8789,1.7324;-1.3571,.2875,2.1709;-.1232,-.9089,2.634;.6395,-.4943,3.0394;-2.8652,.5563,1.9966;.1801,-1.2241,1.7598;-1.3118,.0843,-.7986;-1.6502,.496,.0237;.4815,1.6857,-2.1273;.3625,1.655,-3.0777;2.4046,-.156,-1.4606;3.0676,.1829,-.8579; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212873/Gau-19528.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212873/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CONF23 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 6Agua-solo CONF23 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 1 2 4 4 5 5 6 7 7 7 8 9 9 13 15 17 2 3 6 12 13 15 17 13 15 17 8 11 14 9 10 12 14 16 18 1.0196 0.9598 1.7952 1.8004 1.5311 0.9791 1.7783 0.9797 1.7931 0.9777 0.9791 0.9581 1.7862 1.7799 0.9581 0.9775 0.9799 0.9583 0.9579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 2 2 2 3 3 6 13 8 8 11 8 8 10 2 2 5 7 4 4 5 4 4 6 1 1 1 1 1 1 5 7 7 7 9 9 9 13 13 13 14 15 15 15 17 17 17 3 6 12 6 12 12 15 11 14 14 10 12 12 5 14 14 13 5 16 16 6 18 18 106.2716 96.8554 96.5648 113.4235 113.3968 124.8406 163.6298 105.4675 99.7232 111.6677 111.7829 101.4947 105.7181 104.6533 105.4105 107.2232 163.9422 100.0979 105.4019 111.2025 100.9058 111.6373 105.6873 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 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 15 1 7 1 1 15 1 7 1 2 4 6 8 12 2 4 6 8 12 13 17 17 9 9 13 17 17 9 9 4 2 5 2 14 4 2 5 2 14 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.8972 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 168.6672 167.2514 168.419 167.2629 185.5057 178.8656 177.806 181.063 181.8702 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2 2 3 3 6 6 3 3 6 6 12 12 2 2 3 3 12 12 11 11 14 14 5 5 16 16 15 15 13 13 8 11 2 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 15 15 15 15 5 5 5 5 7 7 13 13 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 9 9 9 9 17 17 17 17 13 13 15 15 14 14 14 14 8 10 8 10 8 10 5 14 5 14 5 14 4 18 4 18 4 18 10 12 10 12 6 18 6 18 2 14 4 16 13 13 7 7 -5.9629 -120.1763 -115.2328 130.5538 93.9108 -20.3027 -125.8379 122.2873 -8.5282 -120.403 117.1642 5.2894 9.0842 122.8986 118.5702 -127.6155 -90.6201 23.1943 -135.5834 113.6006 110.7817 -0.0342 -2.8453 -113.3416 -116.1733 133.3304 11.2316 122.862 -8.5592 102.4452 10.7431 -100.3096 -10.4469 -121.5576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 210 A 204 A 312 210 289.5059811218 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= 3.32D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 20 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00149 0.00226 0.00456 0.00533 0.00592 0.00615 0.01036 0.01112 0.01611 0.01827 0.01974 0.02384 0.02972 0.03175 0.03742 0.04174 0.04535 0.04802 0.05046 0.06080 0.06206 0.06475 0.06735 0.06846 0.07281 0.07689 0.08175 0.08325 0.08509 0.09431 0.10650 0.10900 0.13991 0.17187 0.20367 0.39632 0.49048 0.49672 0.50299 0.50631 0.51630 0.52035 0.55749 0.55879 0.55932 0.55976 0.59603 -1.84879175e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 1.91434 1.81905 3.43519 3.43490 2.99528 1.85159 3.40861 1.84914 3.44626 1.85201 1.85158 1.81623 3.44631 3.40860 1.81646 1.85204 1.84914 1.81624 1.81646 1.86188 1.69399 1.69380 2.02724 2.02724 2.06693 2.81222 1.85663 1.78725 2.13937 2.11887 1.82679 1.85842 1.87952 1.87948 1.88132 2.81221 1.78713 1.85660 2.13931 1.82666 2.11870 1.85845 3.07074 2.88730 2.88695 2.88697 2.88710 3.25744 3.15243 3.15109 3.13092 3.13209 -0.08115 -2.30148 -2.00332 2.05953 1.65010 -0.57023 -2.14299 2.14216 -0.04057 -2.03860 2.03782 0.03979 0.08182 2.30186 2.00409 -2.05905 -1.64929 0.57075 -2.01199 2.22356 2.05183 0.00419 -0.00508 -2.05259 -2.22442 2.01125 0.09274 2.11607 -0.11751 1.95729 0.11853 -1.95646 -0.09273 -2.11608 0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00004 -0.00003 -0.00005 -0.00000 0.00006 0.00001 -0.00013 -0.00001 -0.00000 -0.00000 -0.00013 0.00004 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00021 0.00022 -0.00045 0.00004 0.00001 -0.00004 0.00005 -0.00008 0.00010 0.00001 0.00006 0.00004 -0.00001 0.00002 -0.00008 0.00001 0.00009 0.00013 -0.00011 0.00002 -0.00003 -0.00000 -0.00012 -0.00003 -0.00007 0.00002 0.00001 0.00002 -0.00005 -0.00002 0.00040 0.00046 0.00036 0.00043 0.00033 0.00039 -0.00008 -0.00011 0.00015 0.00012 -0.00031 -0.00035 -0.00019 -0.00027 -0.00017 -0.00024 -0.00011 -0.00018 -0.00038 -0.00042 -0.00041 -0.00044 0.00023 0.00016 0.00017 0.00010 0.00022 0.00030 -0.00043 -0.00043 0.00057 0.00056 -0.00017 -0.00027 0.00003 0.00001 -0.00013 -0.00004 -0.00005 -0.00000 0.00003 0.00000 0.00007 0.00001 0.00000 0.00000 0.00005 0.00002 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00009 -0.00002 0.00004 0.00002 0.00002 -0.00000 -0.00005 0.00000 -0.00001 0.00002 0.00003 0.00007 0.00003 -0.00003 -0.00001 -0.00001 -0.00005 0.00004 0.00001 0.00002 0.00011 0.00006 0.00002 0.00012 -0.00007 -0.00009 0.00005 -0.00014 -0.00012 -0.00008 0.00002 0.00000 -0.00002 -0.00000 -0.00008 0.00010 0.00003 -0.00003 -0.00010 0.00012 0.00011 0.00011 0.00010 0.00012 0.00012 -0.00017 -0.00003 -0.00030 -0.00017 -0.00018 -0.00005 0.00027 0.00014 0.00024 0.00012 0.00012 -0.00003 0.00011 -0.00004 0.00010 0.00007 -0.00023 -0.00017 -0.00005 -0.00006 -0.00013 -0.00009 0.00004 0.00001 -0.00010 -0.00006 -0.00010 -0.00001 0.00009 0.00001 -0.00007 -0.00000 -0.00000 0.00000 -0.00008 0.00006 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00009 -0.00002 0.00004 0.00024 0.00024 -0.00046 -0.00001 0.00001 -0.00005 0.00006 -0.00005 0.00016 0.00004 0.00004 0.00004 -0.00001 -0.00003 -0.00004 0.00002 0.00011 0.00024 -0.00005 0.00004 0.00010 -0.00008 -0.00021 0.00001 -0.00021 -0.00010 -0.00007 0.00004 -0.00005 -0.00003 0.00039 0.00038 0.00047 0.00045 0.00030 0.00029 0.00004 -0.00000 0.00026 0.00022 -0.00019 -0.00024 -0.00036 -0.00030 -0.00047 -0.00041 -0.00029 -0.00024 -0.00011 -0.00027 -0.00017 -0.00033 0.00035 0.00013 0.00028 0.00006 0.00032 0.00038 -0.00066 -0.00060 0.00051 0.00050 -0.00030 -0.00035 1.91438 1.81906 3.43510 3.43484 2.99518 1.85158 3.40870 1.84916 3.44619 1.85201 1.85157 1.81623 3.44623 3.40866 1.81646 1.85203 1.84915 1.81624 1.81646 1.86179 1.69397 1.69384 2.02747 2.02748 2.06647 2.81220 1.85664 1.78720 2.13943 2.11882 1.82695 1.85846 1.87956 1.87952 1.88131 2.81218 1.78709 1.85662 2.13942 1.82689 2.11865 1.85849 3.07084 2.88722 2.88673 2.88698 2.88689 3.25734 3.15236 3.15113 3.13087 3.13205 -0.08075 -2.30110 -2.00286 2.05998 1.65040 -0.56995 -2.14295 2.14216 -0.04031 -2.03839 2.03763 0.03956 0.08146 2.30156 2.00362 -2.05946 -1.64959 0.57052 -2.01210 2.22329 2.05166 0.00387 -0.00472 -2.05246 -2.22414 2.01131 0.09306 2.11645 -0.11817 1.95670 0.11904 -1.95596 -0.09303 -2.11644 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.000912 0.000261 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.243782e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 1 2 4 4 5 5 6 7 7 7 8 9 9 13 15 17 2 3 6 12 13 15 17 13 15 17 8 11 14 9 10 12 14 16 18 1.013 0.9626 1.8178 1.8177 1.585 0.9798 1.8038 0.9785 1.8237 0.98 0.9798 0.9611 1.8237 1.8038 0.9612 0.9801 0.9785 0.9611 0.9612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 2 2 2 3 3 6 13 8 8 11 8 8 10 2 2 5 7 4 4 5 4 4 6 1 1 1 1 1 1 5 7 7 7 9 9 9 13 13 13 14 15 15 15 17 17 17 3 6 12 6 12 12 15 11 14 14 10 12 12 5 14 14 13 5 16 16 6 18 18 106.6779 97.0583 97.0477 116.152 116.1523 118.4265 161.1283 106.3773 102.4018 122.5768 121.4022 104.6672 106.4799 107.6886 107.6865 107.7919 161.128 102.3951 106.3751 122.5734 104.6598 121.3924 106.4814 -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 A24 A25 A26 A27 A28 A29 A30 A31 A32 1 15 1 7 1 1 15 1 7 2 4 6 8 12 2 4 6 8 13 17 17 9 9 13 17 17 9 4 2 5 2 14 4 2 5 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 175.9407 -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 = 0.0 165.43 165.4098 165.411 165.4184 186.6378 180.621 180.5439 179.3885 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 2 2 3 3 6 6 3 3 6 6 12 12 2 2 3 3 12 12 11 11 14 14 5 5 16 16 15 15 13 13 8 11 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 15 15 15 15 5 5 5 5 7 7 13 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 9 9 9 9 17 17 17 17 13 13 15 15 14 14 14 8 10 8 10 8 10 5 14 5 14 5 14 4 18 4 18 4 18 10 12 10 12 6 18 6 18 2 14 4 16 13 13 7 -4.6493 -131.8651 -114.7819 118.0022 94.5439 -32.672 -122.7842 122.737 -2.3246 -116.8033 116.7587 2.28 4.6878 131.8871 114.8257 -117.9749 -94.4975 32.7018 -115.2788 127.4005 117.561 0.2403 -0.2909 -117.6046 -127.4499 115.2364 5.3136 121.2419 -6.733 112.1446 6.7915 -112.0969 -5.313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0138023473 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:.505,-1.5066,.0116;-.2505,-.9211,-.3434;.3079,-2.4017,-.2729;1.2496,1.1074,-1.9426;-.8098,.7726,-1.2824;1.8302,-.7363,-.9228;-2.0025,.8789,1.7324;-1.3571,.2875,2.1709;-.1232,-.9088,2.634;.6395,-.4943,3.0394;-2.8652,.5563,1.9966;.1801,-1.2241,1.7598;-1.3118,.0843,-.7986;-1.6501,.496,.0237;.4815,1.6857,-2.1273;.3625,1.655,-3.0777;2.4046,-.156,-1.4606;3.0676,.1829,-.8579; 0.000000 1.019600 0.000000 0.959761 1.584014 0.000000 3.347536 2.987014 3.998573 0.000000 2.932166 2.015678 3.513486 2.188437 0.000000 1.795206 2.167791 2.348138 2.185449 3.062022 0.000000 3.865127 3.258618 4.485729 4.912661 3.243866 4.934485 0.000000 3.368756 3.001178 3.997032 4.938412 3.529866 4.558310 0.979126 0.000000 2.761978 2.980103 3.296099 5.185984 4.316952 4.061549 2.746024 1.779890 0.000000 3.195313 3.523831 3.836584 5.268515 4.731039 4.144276 3.251792 2.313364 0.958111 0.000000 4.421961 3.807232 4.895814 5.722979 3.875938 5.678104 0.958142 1.541788 3.173537 3.804475 0.000000 1.800409 2.168131 2.352647 4.504149 3.771154 3.187038 3.031084 2.194763 0.977518 1.543036 3.535534 0.000000 2.547124 1.531095 3.013276 2.986014 0.979693 3.249796 2.741276 2.976823 3.765815 4.344218 3.232500 3.237767 0.000000 2.941906 2.025287 3.509760 3.556504 1.577488 3.811487 1.786189 2.177131 3.334414 3.913722 2.317822 3.053293 0.979886 0.000000 3.842628 3.242392 4.491745 0.979065 1.793068 3.022557 4.660318 4.879536 5.455880 5.609947 5.429755 4.864902 2.746958 3.253622 0.000000 4.422594 3.806318 4.932217 1.541163 2.318664 3.537775 5.415967 5.689883 6.279467 6.489530 6.113391 5.632377 3.234926 3.874632 0.958261 0.000000 2.756850 2.980467 3.294017 1.778299 3.350618 0.977722 5.539815 5.247401 4.870568 4.845623 6.342777 4.057166 3.782557 4.366853 2.744907 3.172446 0.000000 3.190165 3.534545 3.826023 2.310020 3.944890 1.542733 5.735882 5.363053 4.854502 4.641428 6.594359 4.143612 4.380887 4.809595 3.249249 3.796261 0.957918 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:-.0263,-1.3276,.8666;-.0081,-.313,.9661;-.0177,-1.6853,1.7572;-2.4544,.4924,-.5469;-.7522,1.477,.4136;-1.6312,-1.4359,.0695;2.3727,1.4003,-.4534;2.4836,.4307,-.5324;2.3942,-1.3456,-.4635;2.2582,-1.7287,-1.3311;3.1039,1.6977,.0898;1.5551,-1.4798,.0197;.0252,1.2177,.9503;.825,1.4554,.4365;-2.2869,1.4565,-.5135;-3.0076,1.8224,.0012;-2.4755,-1.2795,-.3981;-2.3825,-1.7067,-1.2505; 2.0639200 1.0985029 0.8307439 -19.14049 -19.13573 -19.13547 -19.12485 -19.12460 -19.11354 -1.04123 -1.03049 -1.02206 -1.01789 -1.01315 -0.99502 -0.55996 -0.55350 -0.54326 -0.54042 -0.53819 -0.52995 -0.44880 -0.42261 -0.41137 -0.40224 -0.39021 -0.36718 -0.34164 -0.33232 -0.33186 -0.32531 -0.31889 -0.31538 -0.00407 0.02813 0.04029 0.04813 0.05755 0.09938 0.10969 0.11248 0.11576 0.13541 0.14085 0.14533 0.15224 0.16847 0.17524 0.18338 0.18515 0.20081 0.20592 0.21366 0.22719 0.23686 0.24027 0.25466 0.25647 0.26158 0.28751 0.28820 0.28951 0.29797 0.33271 0.34517 0.36234 0.38262 0.41683 0.43219 0.47203 0.48071 0.49047 0.51450 0.51751 0.57156 0.57373 0.59097 0.59387 0.60188 0.61768 0.65263 0.90396 0.92205 0.92792 0.94866 0.95849 0.97274 0.98475 0.99870 1.01416 1.03910 1.04262 1.04947 1.06413 1.07209 1.09044 1.09542 1.11126 1.13017 1.19267 1.22556 1.23543 1.26771 1.27270 1.27734 1.28665 1.30081 1.31630 1.32134 1.36662 1.38326 1.40570 1.40662 1.43162 1.44041 1.49052 1.52759 1.53208 1.57811 1.59469 1.60588 1.61618 1.67808 1.73239 1.75720 1.75833 1.76405 1.78685 1.83600 1.99665 2.01055 2.01135 2.02544 2.03561 2.23864 2.24664 2.29325 2.30189 2.31035 2.41505 2.45187 2.54509 2.56267 2.56720 2.57991 2.60181 2.68286 2.68886 2.71059 2.72701 2.73916 2.76698 2.84073 3.03184 3.06263 3.08458 3.08786 3.09581 3.10955 3.13391 3.14330 3.16549 3.17648 3.18992 3.23765 3.27852 3.29711 3.29879 3.32477 3.33535 3.36349 3.60918 3.67993 3.69930 3.71581 3.71718 3.79400 3.88645 3.88957 3.89615 3.90470 3.92909 3.95342 4.97678 4.98649 4.99505 4.99759 5.01707 5.08245 5.35329 5.35597 5.37029 5.40422 5.42363 5.46435 5.64533 5.65762 5.65888 5.66478 5.70113 5.72489 49.86821 49.87185 49.88545 49.89555 49.90376 49.96056 1-A. -0.0461 -2.1328 0.1902 2.1417 -39.1524 -39.3991 -37.2625 -0.0510 0.5044 5.0930 -0.5477 -0.7944 1.3421 -0.0510 0.5044 5.0930 1.8340 -7.5812 -1.0043 -2.8465 30.1003 4.0806 0.5464 -24.9659 1.3018 -0.1945 -921.5516 -467.5167 -130.0421 0.1226 10.2034 -1.3498 21.9599 -1.6361 -0.7360 -221.4688 -173.8374 -90.7866 58.7409 1.2487 0.4712 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:.5027,-1.5663,.0015;-.253,-.9942,-.3562;.3274,-2.4677,-.2875;1.2345,1.1316,-2.0122;-.8777,.7515,-1.3434;1.8582,-.7021,-.8472;-2.0346,.8691,1.7312;-1.3941,.2921,2.1968;-.0995,-.8883,2.6263;.6762,-.6207,3.127;-2.889,.7127,2.1425;.2272,-1.2226,1.765;-1.3382,.0624,-.8232;-1.7036,.4875,-.0212;.4363,1.6588,-2.2244;.4343,1.7755,-3.1784;2.4038,-.0893,-1.3832;3.1474,.1676,-.8311; 0.000000 1.013023 0.000000 0.962601 1.585095 0.000000 3.445188 3.077978 4.092913 0.000000 3.014360 2.100562 3.595828 2.247880 0.000000 1.817825 2.187068 2.402829 2.260265 3.137527 0.000000 3.919315 3.317139 4.559406 4.976822 3.287152 4.926504 0.000000 3.445417 3.078081 4.092854 5.032913 3.607062 4.564174 0.979812 0.000000 2.777114 2.988355 3.341746 5.232182 4.364989 3.991590 2.762984 1.803754 0.000000 3.270057 3.624282 3.897665 5.458381 4.927653 4.147061 3.393509 2.446278 0.961229 0.000000 4.613192 4.013197 5.134672 5.868578 4.024702 5.785832 0.961109 1.553966 3.252481 3.931667 0.000000 1.817671 2.186776 2.402688 4.563299 3.844419 3.123175 3.080915 2.260365 0.980056 1.555298 3.687670 0.000000 2.592630 1.585034 3.076107 3.029115 0.978525 3.286622 2.767784 3.029251 3.786475 4.486462 3.409256 3.286376 0.000000 3.014397 2.100534 3.595699 3.607151 1.581191 3.844994 1.823709 2.247993 3.387503 4.099080 2.477327 3.137323 0.978521 0.000000 3.919216 3.317173 4.559698 0.979817 1.823682 3.080955 4.730240 4.976453 5.504904 5.821573 5.569739 4.925506 2.767762 3.287124 0.000000 4.613429 4.013494 5.135421 1.553949 2.477266 3.687856 5.569597 5.868218 6.408981 6.749647 6.362779 5.785108 3.409256 4.024588 0.961110 0.000000 2.777232 2.988598 3.341890 1.803759 3.387680 0.980043 5.506078 5.233130 4.793874 4.858899 6.409935 3.991544 3.786671 4.365602 2.763047 3.252529 0.000000 3.270253 3.624647 3.897797 2.446180 4.099374 1.555304 5.823257 5.459747 4.859146 4.732318 6.751137 4.147231 4.486871 4.928585 3.393396 3.931437 0.961229 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:-.0002,-1.3493,.9344;0,-.3403,1.0239;-.0001,-1.706,1.8284;-2.5162,.4783,-.5484;-.7902,1.5186,.4473;-1.5621,-1.4916,.0153;2.3657,1.4423,-.4692;2.5167,.4775,-.5485;2.3964,-1.3205,-.4684;2.3652,-1.8563,-1.2658;3.182,1.8172,-.1275;1.5611,-1.492,.0146;.0003,1.2432,.9541;.791,1.5183,.4476;-2.3646,1.4431,-.47;-3.1807,1.8189,-.1288;-2.3975,-1.3197,-.4675;-2.3671,-1.8559,-1.2647; 1.9920528 1.0877103 0.8206958 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= 4.00D-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 -1.81519292e-02 -8.39088824e-01 7.48450087e-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 0.001005502 0.000739888 0.000716653 -0.000293130 -0.001167808 -0.000061020 -0.000142282 -0.003414342 -0.000729173 0.002620720 -0.001016624 -0.000853263 -0.000446252 0.001927039 -0.000782713 -0.000858327 -0.002484983 0.002404466 0.001177416 0.001359353 -0.003039057 0.000656779 -0.001555261 0.002321643 -0.003608222 0.001121262 0.000414065 0.003395453 0.000631119 0.002562073 -0.003813384 -0.000166465 0.002026193 0.002111349 -0.001514365 -0.002444766 -0.000319860 0.000023723 -0.000578769 -0.001233943 0.001576250 0.000456230 -0.002601875 0.000119448 0.002488896 0.000042286 0.001312560 -0.004039059 -0.001649319 0.001898291 -0.002962011 0.003957089 0.000610915 0.002099612 0.004039059 0.001914100 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.842990725153 -458.842991265821 -0.000000540668 -458.842991264946 0.000000000875 -458.842991274524 -0.000000009578 -458.842991274711 -0.000000000187 -458.842991274730 -0.000000000019 -458.842991274731 -0.000000000001 -458.842991275 7 4.573842989437e+02 -1.658850729543e+03 4.560058341917e+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) PT3997.100S Fri Sep 30 02:28:17 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 -0.768481 0.437287 0.280661 0.396590 0.403584 0.386638 -0.658768 0.396935 -0.648351 0.260557 0.260708 0.385259 -0.754363 0.408742 -0.658406 0.260611 -0.650191 0.260991 -0.00000 -19.13990 -19.13315 -19.13314 -19.12123 -19.12122 -19.10840 -1.03565 -1.02446 -1.01765 -1.01148 -1.00773 -0.99029 -0.55849 -0.55106 -0.54117 -0.53741 -0.53374 -0.52296 -0.44369 -0.41788 -0.40811 -0.39731 -0.38263 -0.35898 -0.33971 -0.32934 -0.32889 -0.32092 -0.31528 -0.31004 -0.00101 0.02963 0.04126 0.04902 0.05754 0.10068 0.10902 0.11471 0.12018 0.13887 0.14009 0.14282 0.15483 0.16695 0.17746 0.18486 0.18554 0.20424 0.20850 0.21855 0.22247 0.24185 0.24486 0.24979 0.25777 0.26172 0.28412 0.28580 0.28625 0.29208 0.30645 0.33802 0.34682 0.37170 0.40242 0.43932 0.47782 0.48574 0.48907 0.51568 0.52463 0.56469 0.57380 0.59071 0.60024 0.60897 0.61855 0.64146 0.91944 0.92400 0.92591 0.96215 0.96396 0.97412 0.97819 1.00343 1.02411 1.03571 1.04666 1.05344 1.05693 1.06560 1.08229 1.09210 1.11772 1.12701 1.20945 1.24567 1.26033 1.26564 1.26806 1.28460 1.28629 1.30668 1.33376 1.35600 1.35780 1.36206 1.40270 1.40493 1.43170 1.43301 1.47457 1.50481 1.51017 1.56974 1.59548 1.60053 1.60664 1.67144 1.73671 1.74534 1.76495 1.77111 1.79989 1.83364 1.99939 2.01191 2.01593 2.02545 2.02789 2.22768 2.26374 2.29113 2.29222 2.30191 2.38760 2.39402 2.47249 2.48420 2.49207 2.50509 2.56004 2.66773 2.67154 2.68897 2.70277 2.72561 2.72986 2.80430 3.04432 3.06775 3.09008 3.09546 3.11078 3.12145 3.14931 3.15049 3.16966 3.17520 3.19732 3.24074 3.28253 3.30220 3.30563 3.31685 3.32250 3.34462 3.63502 3.68457 3.70224 3.71203 3.71635 3.78291 3.88752 3.88895 3.89174 3.90314 3.91079 3.93233 4.96683 4.97459 4.98167 4.98544 5.01471 5.06738 5.34212 5.35567 5.36037 5.40589 5.41512 5.44912 5.63373 5.64805 5.64883 5.65816 5.69518 5.69652 49.86478 49.86708 49.88287 49.89351 49.89549 49.94707 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 -0.748160 0.429471 0.278957 0.393340 0.397637 0.380844 -0.663019 0.393336 -0.657206 0.268392 0.268502 0.380866 -0.737323 0.397660 -0.663028 0.268514 -0.657179 0.268396 -0.00000 -4.16876264e-04 -9.69426312e-01 -8.01484715e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0011 -2.4640 -0.2037 2.4724 -35.1207 -36.5116 -37.8616 -0.0005 0.0077 4.1773 1.3772 -0.0136 -1.3636 -0.0005 0.0077 4.1773 0.0211 -11.2829 1.1214 -0.0387 31.1185 -3.9921 0.0057 -25.5572 -2.9957 0.0011 -848.9872 -462.4012 -137.1114 0.0225 0.1417 -0.0301 23.3752 -0.0190 -3.2556 -194.8939 -178.1786 -91.9423 50.0981 0.0261 -0.0021 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8429913 1.413E-9 7.464E-6 2.1414819,-3.5260484,1.3845665,0.4465216,0.7841531,-0.6335218 C01 [X(H12O6)] 0.7232318 -0.5540541 0.340839 0.000030062 0.000001504 0.000018650 -0.000015369 0.000008459 -0.000014784 -0.000013596 -0.000005507 -0.000009601 0.000004229 0.000004373 0.000002523 -0.000002258 0.000006495 0.000004424 -0.000001981 -0.000005505 0.000007589 -0.000001282 0.000003638 0.000003878 0.000003369 -0.000002413 0.000000181 0.000003486 -0.000000895 -0.000007071 -0.000002444 0.000002014 0.000002878 -0.000003328 -0.000000449 0.000000479 0.000003780 -0.000001186 0.000001611 -0.000001512 -0.000018766 -0.000004543 -0.000000271 0.000007894 0.000000853 0.000005985 -0.000003182 -0.000003591 -0.000003112 0.000001152 -0.000003595 -0.000005705 0.000001212 0.000001493 -0.000000053 0.000001162 -0.000001375 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:.5027,-1.5663,.0015;-.253,-.9942,-.3562;.3274,-2.4677,-.2875;1.2345,1.1316,-2.0122;-.8777,.7515,-1.3434;1.8582,-.7021,-.8472;-2.0346,.8691,1.7312;-1.3941,.2921,2.1968;-.0995,-.8883,2.6263;.6762,-.6207,3.127;-2.889,.7127,2.1425;.2272,-1.2226,1.765;-1.3382,.0624,-.8232;-1.7036,.4875,-.0212;.4363,1.6588,-2.2244;.4343,1.7755,-3.1784;2.4038,-.0893,-1.3832;3.1474,.1676,-.8311; Gaussian 16 GINC-CIBELES2-215 LAMSABHI Optimization 6Agua-solo CONF23 gas EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.5027,-1.5663,.0015;-.253,-.9942,-.3562;.3274,-2.4677,-.2875;1.2345,1.1316,-2.0122;-.8777,.7515,-1.3434;1.8582,-.7021,-.8472;-2.0346,.8691,1.7312;-1.3941,.2921,2.1968;-.0995,-.8883,2.6263;.6762,-.6207,3.127;-2.889,.7127,2.1425;.2272,-1.2226,1.765;-1.3382,.0624,-.8232;-1.7036,.4875,-.0212;.4363,1.6588,-2.2244;.4343,1.7755,-3.1784;2.4038,-.0893,-1.3832;3.1474,.1676,-.8311; Optimization 6Agua-solo CONF23 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CONF23/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 1 2 4 4 5 5 6 7 7 7 8 9 9 13 15 17 2 3 6 12 13 15 17 13 15 17 8 11 14 9 10 12 14 16 18 1.013 0.9626 1.8178 1.8177 1.585 0.9798 1.8038 0.9785 1.8237 0.98 0.9798 0.9611 1.8237 1.8038 0.9612 0.9801 0.9785 0.9611 0.9612 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 2 2 2 3 3 6 13 8 8 11 8 8 10 2 2 5 7 4 4 5 4 4 6 1 1 1 1 1 1 5 7 7 7 9 9 9 13 13 13 14 15 15 15 17 17 17 3 6 12 6 12 12 15 11 14 14 10 12 12 5 14 14 13 5 16 16 6 18 18 106.6779 97.0583 97.0477 116.152 116.1523 118.4265 161.1283 106.3773 102.4018 122.5768 121.4022 104.6672 106.4799 107.6886 107.6865 107.7919 161.128 102.3951 106.3751 122.5734 104.6598 121.3924 106.4814 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 15 1 7 1 1 15 1 7 1 2 4 6 8 12 2 4 6 8 12 13 17 17 9 9 13 17 17 9 9 4 2 5 2 14 4 2 5 2 14 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.9407 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 165.43 165.4098 165.411 165.4184 186.6378 180.621 180.5439 179.3885 179.4554 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2 2 3 3 6 6 3 3 6 6 12 12 2 2 3 3 12 12 11 11 14 14 5 5 16 16 15 15 13 13 8 11 2 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 15 15 15 15 5 5 5 5 7 7 13 13 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 9 9 9 9 17 17 17 17 13 13 15 15 14 14 14 14 8 10 8 10 8 10 5 14 5 14 5 14 4 18 4 18 4 18 10 12 10 12 6 18 6 18 2 14 4 16 13 13 7 7 -4.6493 -131.8651 -114.7819 118.0022 94.5439 -32.672 -122.7842 122.737 -2.3246 -116.8033 116.7587 2.28 4.6878 131.8871 114.8257 -117.9749 -94.4975 32.7018 -115.2788 127.4005 117.561 0.2403 -0.2909 -117.6046 -127.4499 115.2364 5.3136 121.2419 -6.733 112.1446 6.7915 -112.0969 -5.313 -121.2427 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00038 0.00041 0.00047 0.00107 0.00194 0.00215 0.00267 0.00370 0.00476 0.00508 0.00734 0.00808 0.00969 0.01024 0.01087 0.01091 0.01234 0.01328 0.01329 0.01352 0.01623 0.01650 0.01729 0.01931 0.02004 0.02296 0.02377 0.02535 0.03031 0.03300 0.04330 0.04840 0.06267 0.06520 0.08096 0.08112 0.34246 0.44946 0.45121 0.46198 0.46302 0.47760 0.47831 0.53749 0.54238 0.54256 0.54309 0.54313 Angle between quadratic step and forces= 71.29 degrees. 1 2 0.00064936 0.00000027 0.00000019 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 1.91434 1.81905 3.43519 3.43490 2.99528 1.85159 3.40861 1.84914 3.44626 1.85201 1.85158 1.81623 3.44631 3.40860 1.81646 1.85204 1.84914 1.81624 1.81646 1.86188 1.69399 1.69380 2.02724 2.02724 2.06693 2.81222 1.85663 1.78725 2.13937 2.11887 1.82679 1.85842 1.87952 1.87948 1.88132 2.81221 1.78713 1.85660 2.13931 1.82666 2.11870 1.85845 3.07074 2.88730 2.88695 2.88697 2.88710 3.25744 3.15243 3.15109 3.13092 3.13209 -0.08115 -2.30148 -2.00332 2.05953 1.65010 -0.57023 -2.14299 2.14216 -0.04057 -2.03860 2.03782 0.03979 0.08182 2.30186 2.00409 -2.05905 -1.64929 0.57075 -2.01199 2.22356 2.05183 0.00419 -0.00508 -2.05259 -2.22442 2.01125 0.09274 2.11607 -0.11751 1.95729 0.11853 -1.95646 -0.09273 -2.11608 0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00002 -0.00046 -0.00017 -0.00015 0.00000 -0.00008 0.00001 0.00031 0.00002 0.00001 0.00001 0.00026 -0.00007 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00019 0.00002 0.00020 0.00039 0.00038 -0.00083 -0.00014 -0.00001 -0.00012 -0.00017 -0.00004 0.00020 0.00009 -0.00003 0.00001 -0.00005 -0.00014 -0.00000 0.00003 -0.00011 0.00033 0.00013 0.00006 0.00022 -0.00013 -0.00023 0.00020 -0.00038 -0.00016 -0.00014 0.00009 -0.00002 -0.00007 0.00025 0.00020 0.00033 0.00028 0.00020 0.00015 0.00039 0.00042 0.00077 0.00080 -0.00003 -0.00000 -0.00091 -0.00057 -0.00109 -0.00074 -0.00100 -0.00066 0.00002 -0.00029 0.00025 -0.00006 0.00093 0.00050 0.00114 0.00070 0.00041 0.00038 -0.00135 -0.00138 0.00033 0.00055 -0.00042 -0.00036 0.00008 0.00002 -0.00046 -0.00017 -0.00015 0.00000 -0.00008 0.00001 0.00031 0.00002 0.00001 0.00001 0.00026 -0.00007 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00019 0.00002 0.00020 0.00039 0.00038 -0.00083 -0.00014 -0.00001 -0.00012 -0.00017 -0.00004 0.00020 0.00009 -0.00003 0.00001 -0.00005 -0.00014 -0.00000 0.00003 -0.00011 0.00033 0.00013 0.00006 0.00022 -0.00013 -0.00023 0.00020 -0.00038 -0.00016 -0.00014 0.00009 -0.00002 -0.00007 0.00025 0.00020 0.00033 0.00028 0.00020 0.00015 0.00039 0.00042 0.00077 0.00080 -0.00003 -0.00000 -0.00091 -0.00057 -0.00109 -0.00074 -0.00100 -0.00066 0.00002 -0.00029 0.00025 -0.00006 0.00093 0.00050 0.00114 0.00070 0.00041 0.00038 -0.00135 -0.00138 0.00033 0.00055 -0.00042 -0.00036 1.91442 1.81907 3.43473 3.43473 2.99513 1.85159 3.40853 1.84915 3.44657 1.85203 1.85159 1.81624 3.44657 3.40853 1.81646 1.85203 1.84915 1.81624 1.81646 1.86169 1.69400 1.69400 2.02762 2.02762 2.06610 2.81208 1.85663 1.78713 2.13920 2.11883 1.82699 1.85851 1.87949 1.87949 1.88127 2.81208 1.78713 1.85663 2.13920 1.82699 2.11883 1.85851 3.07096 2.88716 2.88672 2.88716 2.88672 3.25728 3.15229 3.15117 3.13090 3.13201 -0.08090 -2.30128 -2.00299 2.05981 1.65030 -0.57008 -2.14259 2.14258 -0.03980 -2.03781 2.03780 0.03979 0.08091 2.30130 2.00300 -2.05979 -1.65029 0.57009 -2.01197 2.22327 2.05208 0.00414 -0.00415 -2.05209 -2.22328 2.01196 0.09315 2.11645 -0.11887 1.95591 0.11887 -1.95591 -0.09315 -2.11645 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.002672 0.000649 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.129594e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 286.6309345724 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) -0.0133294393 0.000000 1.013023 0.000000 0.962601 1.585095 0.000000 3.445188 3.077978 4.092913 0.000000 3.014360 2.100562 3.595828 2.247880 0.000000 1.817825 2.187068 2.402829 2.260265 3.137527 0.000000 3.919315 3.317139 4.559406 4.976822 3.287152 4.926504 0.000000 3.445417 3.078081 4.092854 5.032913 3.607062 4.564174 0.979812 0.000000 2.777114 2.988355 3.341746 5.232182 4.364989 3.991590 2.762984 1.803754 0.000000 3.270057 3.624282 3.897665 5.458381 4.927653 4.147061 3.393509 2.446278 0.961229 0.000000 4.613192 4.013197 5.134672 5.868578 4.024702 5.785832 0.961109 1.553966 3.252481 3.931667 0.000000 1.817671 2.186776 2.402688 4.563299 3.844419 3.123175 3.080915 2.260365 0.980056 1.555298 3.687670 0.000000 2.592630 1.585034 3.076107 3.029115 0.978525 3.286622 2.767784 3.029251 3.786475 4.486462 3.409256 3.286376 0.000000 3.014397 2.100534 3.595699 3.607151 1.581191 3.844994 1.823709 2.247993 3.387503 4.099080 2.477327 3.137323 0.978521 0.000000 3.919216 3.317173 4.559698 0.979817 1.823682 3.080955 4.730240 4.976453 5.504904 5.821573 5.569739 4.925506 2.767762 3.287124 0.000000 4.613429 4.013494 5.135421 1.553949 2.477266 3.687856 5.569597 5.868218 6.408981 6.749647 6.362779 5.785108 3.409256 4.024588 0.961110 0.000000 2.777232 2.988598 3.341890 1.803759 3.387680 0.980043 5.506078 5.233130 4.793874 4.858899 6.409935 3.991544 3.786671 4.365602 2.763047 3.252529 0.000000 3.270253 3.624647 3.897797 2.446180 4.099374 1.555304 5.823257 5.459747 4.859146 4.732318 6.751137 4.147231 4.486871 4.928585 3.393396 3.931437 0.961229 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:-.0002,-1.3493,.9344;0,-.3403,1.0239;-.0001,-1.706,1.8284;-2.5162,.4783,-.5484;-.7902,1.5186,.4473;-1.5621,-1.4916,.0153;2.3657,1.4423,-.4692;2.5167,.4775,-.5485;2.3964,-1.3205,-.4684;2.3652,-1.8563,-1.2658;3.182,1.8172,-.1275;1.5611,-1.492,.0146;.0003,1.2432,.9541;.791,1.5183,.4476;-2.3646,1.4431,-.47;-3.1807,1.8189,-.1288;-2.3975,-1.3197,-.4675;-2.3671,-1.8559,-1.2647; 1.9920528 1.0877103 0.8206958 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= 4.00D-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 -458.842991274734 -458.842991275 1 4.573842974729e+02 -1.658850727656e+03 4.560058337748e+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 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=226929647. 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= 2.62D+01 1.49D+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= 1.22D+00 1.70D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 9.95D-03 1.40D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 3.47D-05 8.09D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 4.83D-08 2.57D-05. 29 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 3.66D-11 9.67D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 2.25D-14 1.92D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 302 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 55.853 0.002 55.137 0.001 0.592 46.866 61.463 0.002 62.474 0.003 1.376 57.711 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1175S Fri Sep 30 02:30:58 2022 -19.13990 -19.13315 -19.13314 -19.12123 -19.12122 -19.10840 -1.03565 -1.02446 -1.01765 -1.01148 -1.00773 -0.99029 -0.55849 -0.55106 -0.54117 -0.53741 -0.53374 -0.52296 -0.44369 -0.41788 -0.40811 -0.39731 -0.38263 -0.35898 -0.33971 -0.32934 -0.32889 -0.32092 -0.31528 -0.31004 -0.00101 0.02963 0.04126 0.04902 0.05754 0.10068 0.10902 0.11471 0.12018 0.13887 0.14009 0.14282 0.15483 0.16695 0.17746 0.18486 0.18554 0.20424 0.20850 0.21855 0.22247 0.24185 0.24486 0.24979 0.25777 0.26172 0.28412 0.28580 0.28625 0.29208 0.30645 0.33802 0.34682 0.37170 0.40242 0.43932 0.47782 0.48574 0.48907 0.51568 0.52463 0.56469 0.57380 0.59071 0.60024 0.60897 0.61855 0.64146 0.91944 0.92400 0.92591 0.96215 0.96396 0.97412 0.97819 1.00343 1.02411 1.03571 1.04666 1.05344 1.05693 1.06560 1.08229 1.09210 1.11772 1.12701 1.20945 1.24567 1.26033 1.26564 1.26806 1.28460 1.28629 1.30668 1.33376 1.35600 1.35780 1.36206 1.40270 1.40493 1.43170 1.43301 1.47457 1.50481 1.51017 1.56974 1.59548 1.60053 1.60664 1.67144 1.73671 1.74534 1.76495 1.77111 1.79989 1.83364 1.99939 2.01191 2.01593 2.02545 2.02789 2.22768 2.26374 2.29113 2.29222 2.30191 2.38760 2.39402 2.47249 2.48420 2.49207 2.50509 2.56004 2.66773 2.67154 2.68897 2.70277 2.72561 2.72986 2.80430 3.04432 3.06775 3.09008 3.09546 3.11078 3.12145 3.14931 3.15049 3.16966 3.17520 3.19732 3.24074 3.28253 3.30220 3.30563 3.31685 3.32250 3.34462 3.63502 3.68457 3.70224 3.71203 3.71635 3.78291 3.88752 3.88895 3.89174 3.90314 3.91079 3.93233 4.96683 4.97459 4.98167 4.98544 5.01471 5.06738 5.34212 5.35567 5.36037 5.40589 5.41512 5.44912 5.63373 5.64805 5.64883 5.65816 5.69518 5.69652 49.86478 49.86708 49.88287 49.89352 49.89549 49.94707 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 -0.748160 0.429471 0.278957 0.393340 0.397637 0.380844 -0.663019 0.393336 -0.657206 0.268392 0.268502 0.380866 -0.737323 0.397660 -0.663027 0.268514 -0.657179 0.268396 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.039732 -0.001180 -0.007948 0.057974 -0.001173 -0.007940 -0.00000 -4.16863242e-04 -9.69426394e-01 -8.01485700e-02 5.58529424e+01 2.01182807e-03 5.51365966e+01 1.43866627e-03 5.91641181e-01 4.68662089e+01 -0.0005 0.0009 0.0009 1.0165 1.6027 3.3612 29.7522 40.2420 67.1472 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 29.7509 40.2411 67.1468 83.8408 101.5813 187.6427 198.3805 213.3803 217.9200 220.6823 240.8622 245.5370 246.0775 252.6003 278.9175 330.0030 342.6164 416.2107 422.1883 449.2314 455.3809 528.5338 620.8816 750.2058 779.2309 807.1405 811.2585 865.3648 948.7017 1207.0903 1630.7702 1635.3681 1645.9447 1654.6642 1655.5652 1681.1138 2899.6287 3469.5197 3499.9852 3535.5354 3545.1201 3561.4546 3592.2559 3866.7448 3886.9930 3888.5593 3889.3477 3889.7688 4.6364 5.0652 4.9648 7.7482 7.3317 4.5762 1.0702 3.7604 1.2754 5.5915 4.0576 1.3819 3.4372 4.0992 1.2798 4.6347 1.0559 1.0628 1.0470 1.1103 1.1073 1.0781 1.0536 1.0645 1.0703 1.0629 1.0287 1.0426 1.0603 1.0377 1.0785 1.0806 1.0717 1.0734 1.0703 1.0588 1.0728 1.0644 1.0569 1.0643 1.0513 1.0588 1.0828 1.0652 1.0680 1.0685 1.0684 1.0687 0.0024 0.0048 0.0132 0.0321 0.0446 0.0949 0.0248 0.1009 0.0357 0.1604 0.1387 0.0491 0.1226 0.1541 0.0587 0.2974 0.0730 0.1085 0.1100 0.1320 0.1353 0.1774 0.2393 0.3530 0.3829 0.4080 0.3989 0.4600 0.5622 0.8908 1.6899 1.7027 1.7106 1.7316 1.7283 1.7630 5.3144 7.5488 7.6279 7.8386 7.7848 7.9125 8.2322 9.3839 9.5067 9.5191 9.5218 9.5269 0.5288 0.3334 2.4599 0.3689 11.0187 5.1416 14.9230 51.4394 153.1876 0.6362 112.2656 41.8265 159.5442 15.0132 73.4851 73.9020 77.8400 26.5829 0.1864 46.2480 0.9076 88.1056 60.6681 25.4880 460.0828 345.1429 148.7306 122.4329 31.5520 71.4115 133.5109 44.1844 45.8968 75.9344 7.0991 5.2220 1336.6094 263.4681 734.8321 974.2366 629.5573 535.2464 773.4977 64.2515 15.6924 180.2794 50.6879 38.0081 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.10 -0.00 -0.00 -0.04 0.06 0.07 -0.04 0.02 0.09 0.07 0.04 -0.16 -0.11 -0.06 -0.21 -0.04 -0.06 -0.07 0.11 -0.06 0.21 0.24 -0.22 0.31 -0.12 0.05 -0.32 0.07 -0.04 0.16 0.01 -0.00 -0.00 -0.04 -0.02 -0.09 -0.11 0.06 0.21 -0.12 -0.05 0.32 0.10 0.06 -0.21 0.24 0.22 -0.31 -0.00 0.06 0.22 0.00 0.06 0.22 -0.00 0.05 0.21 0.17 -0.03 -0.10 0.01 0.02 0.14 0.14 0.00 0.02 -0.12 -0.03 -0.04 -0.17 -0.03 -0.10 -0.23 -0.03 -0.15 -0.42 -0.00 -0.16 -0.05 -0.07 -0.16 -0.14 0.00 0.02 0.00 0.06 0.17 -0.01 0.02 0.14 0.12 -0.03 -0.04 0.05 -0.07 -0.16 0.23 -0.03 -0.15 0.42 -0.00 -0.16 -0.00 -0.15 -0.03 -0.00 -0.15 0.05 -0.00 -0.21 -0.05 0.12 0.08 -0.08 0.02 -0.12 0.15 -0.07 0.00 0.03 -0.23 0.07 -0.14 -0.12 0.08 -0.08 0.08 0.08 0.08 0.21 0.01 0.12 -0.21 0.21 -0.34 0.07 0.00 0.03 -0.00 -0.15 0.17 -0.02 -0.12 0.15 0.23 0.07 -0.14 0.21 0.21 -0.34 -0.08 0.08 0.08 -0.21 0.01 0.12 0.26 -0.00 0.00 0.07 -0.00 0.00 0.28 -0.00 0.00 -0.07 0.15 -0.05 -0.22 0.02 -0.02 0.19 0.12 0.08 -0.18 -0.18 0.14 -0.07 -0.15 0.05 0.18 -0.18 -0.12 0.04 -0.08 -0.19 -0.19 -0.10 0.07 0.19 -0.12 -0.08 -0.24 0.00 0.00 -0.22 -0.02 0.02 -0.18 0.18 -0.14 -0.19 0.10 -0.07 0.18 0.18 0.12 0.04 0.08 0.19 0.00 0.26 -0.26 0.00 0.25 -0.08 0.00 0.14 -0.31 0.03 -0.12 0.01 0.01 0.18 0.21 -0.04 0.01 -0.13 -0.11 -0.14 0.03 -0.03 -0.12 0.01 0.14 -0.14 -0.01 0.14 -0.12 -0.03 -0.04 -0.04 -0.23 0.04 0.01 -0.13 0.00 0.28 0.27 -0.01 0.18 0.21 0.11 -0.14 0.03 0.04 -0.04 -0.23 -0.14 -0.14 -0.01 -0.14 -0.12 -0.03 0.00 -0.09 0.20 0.00 -0.13 0.22 0.00 -0.10 0.20 -0.19 0.06 -0.05 0.02 0.06 0.16 -0.23 -0.04 -0.00 0.16 0.05 -0.08 0.19 0.06 -0.05 0.17 -0.05 -0.10 -0.03 0.08 -0.18 0.23 0.12 -0.31 0.23 -0.04 -0.00 -0.00 0.06 0.18 -0.02 0.06 0.16 -0.16 0.05 -0.08 -0.23 0.12 -0.31 -0.17 -0.05 -0.10 0.03 0.08 -0.17 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.07 0.00 -0.00 0.06 0.03 -0.14 0.03 -0.01 -0.05 0.03 -0.04 -0.07 -0.01 -0.03 0.01 0.06 -0.03 0.14 0.02 0.01 0.03 -0.31 0.40 -0.23 0.07 0.15 -0.36 0.03 0.04 0.07 0.01 -0.00 -0.00 0.03 0.01 0.05 -0.01 0.03 -0.01 0.07 -0.15 0.36 0.02 -0.01 -0.03 -0.31 -0.40 0.23 -0.00 -0.03 -0.16 -0.00 -0.05 -0.03 -0.00 -0.15 -0.20 -0.00 0.01 -0.12 0.01 0.03 0.19 0.21 0.01 -0.03 0.16 0.03 -0.09 0.00 0.01 -0.12 -0.15 0.02 0.07 0.18 -0.29 0.28 0.24 -0.13 -0.11 -0.21 0.01 -0.03 -0.00 -0.01 0.18 -0.01 0.03 0.19 -0.16 0.03 -0.09 -0.23 -0.13 -0.11 0.15 0.02 0.07 -0.18 -0.29 0.28 -0.00 -0.00 -0.04 -0.00 0.00 -0.01 -0.00 -0.04 -0.06 -0.08 -0.07 0.16 -0.00 0.01 0.02 0.02 0.06 0.05 0.02 -0.06 0.00 0.08 -0.07 0.16 -0.02 0.04 0.04 -0.28 0.41 -0.20 0.09 0.12 -0.37 -0.02 0.06 0.05 -0.00 -0.03 -0.00 0.00 0.01 0.02 -0.02 -0.06 0.00 -0.09 0.12 -0.37 0.02 0.04 0.04 0.28 0.41 -0.20 0.22 -0.00 -0.00 0.13 -0.00 -0.00 0.33 -0.00 -0.00 -0.15 0.22 -0.01 0.18 0.10 0.05 -0.11 -0.13 -0.07 -0.08 -0.20 0.04 -0.15 -0.22 0.01 -0.12 0.22 0.06 0.05 0.08 0.15 -0.09 -0.27 0.14 -0.11 0.13 0.07 0.16 -0.00 0.00 0.18 -0.10 -0.05 -0.08 0.20 -0.04 -0.09 0.27 -0.15 -0.12 -0.22 -0.06 0.05 -0.08 -0.15 0.00 0.02 0.08 0.00 0.02 0.11 0.00 -0.01 0.06 0.04 -0.21 -0.12 0.00 -0.11 -0.01 -0.07 0.13 -0.05 0.03 -0.20 -0.04 -0.04 -0.21 -0.12 0.05 0.22 -0.05 0.29 -0.02 0.11 -0.04 -0.34 0.28 0.07 0.13 -0.05 -0.00 0.00 0.06 -0.00 -0.10 -0.01 -0.03 -0.20 -0.04 0.04 -0.34 0.29 -0.05 0.22 -0.05 -0.29 -0.02 0.11 -0.09 0.00 0.00 -0.06 0.00 0.00 -0.20 -0.00 0.00 -0.01 0.04 -0.02 -0.02 0.07 0.14 0.08 -0.00 0.00 -0.01 -0.03 -0.04 -0.01 -0.04 0.02 0.06 0.02 -0.01 -0.11 0.27 -0.17 -0.21 -0.11 0.52 0.08 0.00 -0.00 0.04 0.00 0.00 -0.02 -0.07 -0.14 -0.01 0.03 0.04 -0.20 0.11 -0.52 0.06 -0.02 0.01 -0.11 -0.27 0.17 -0.19 0.00 0.00 -0.02 0.00 0.00 -0.26 0.00 0.00 0.01 -0.01 0.01 0.28 0.05 -0.05 0.06 0.06 0.13 -0.12 -0.02 0.11 0.01 0.01 -0.01 0.07 0.02 -0.07 0.32 -0.21 0.07 -0.02 0.15 -0.32 0.06 -0.06 -0.13 0.23 -0.00 0.00 0.28 -0.05 0.05 -0.12 0.02 -0.11 -0.02 -0.15 0.32 0.07 -0.02 0.07 0.32 0.21 -0.07 0.16 -0.00 -0.00 0.19 -0.00 -0.00 0.10 -0.00 -0.00 -0.08 -0.13 -0.08 0.16 -0.01 0.11 -0.05 0.11 -0.13 -0.10 0.14 0.04 -0.08 0.13 0.08 -0.07 -0.16 0.07 -0.32 0.09 -0.09 -0.21 0.12 0.31 -0.05 -0.11 0.13 0.23 -0.00 0.00 0.16 0.01 -0.11 -0.10 -0.14 -0.04 -0.21 -0.12 -0.31 -0.07 0.16 -0.07 -0.32 -0.09 0.09 -0.00 -0.02 -0.03 -0.00 -0.03 0.04 0.00 -0.09 -0.06 0.02 -0.00 0.03 0.01 -0.04 -0.02 0.00 -0.01 0.02 0.01 0.01 -0.07 -0.02 -0.00 0.03 0.00 -0.03 0.04 -0.20 0.30 -0.18 -0.18 -0.10 0.52 -0.00 -0.01 0.02 -0.00 0.03 0.05 -0.01 -0.04 -0.01 -0.01 0.01 -0.07 0.18 -0.10 0.52 -0.00 -0.03 0.04 0.21 0.30 -0.18 -0.00 -0.32 -0.01 -0.00 -0.36 -0.03 -0.00 -0.27 0.01 0.15 -0.05 0.13 0.01 0.30 -0.09 0.05 -0.22 -0.10 -0.04 -0.02 0.03 -0.15 -0.05 0.13 -0.04 0.03 0.02 0.22 0.10 -0.04 0.03 -0.07 -0.10 -0.05 -0.22 -0.10 0.00 0.35 -0.07 -0.00 0.30 -0.09 0.04 -0.02 0.03 -0.03 -0.07 -0.10 0.04 0.03 0.02 -0.22 0.10 -0.04 -0.04 -0.00 0.00 -0.01 -0.00 0.00 0.66 -0.00 -0.00 0.10 0.00 -0.14 -0.03 0.01 0.06 -0.20 0.01 0.30 0.00 -0.01 -0.01 0.10 -0.00 0.14 -0.01 -0.02 0.02 0.24 0.15 -0.11 -0.08 0.14 0.02 -0.20 -0.01 -0.30 0.01 0.00 -0.00 -0.03 -0.01 -0.06 0.00 0.01 0.01 -0.08 -0.14 -0.02 -0.01 0.02 -0.02 0.24 -0.16 0.11 0.00 0.01 0.02 -0.00 -0.01 0.15 -0.00 -0.16 -0.05 -0.35 0.02 0.18 0.01 -0.15 -0.10 0.11 0.03 -0.16 0.01 -0.02 -0.01 0.35 0.02 0.18 -0.03 -0.00 -0.01 0.17 -0.04 0.01 -0.22 0.40 0.06 -0.11 0.03 -0.16 -0.00 0.02 0.01 -0.01 -0.15 -0.10 -0.01 -0.02 -0.01 0.22 0.40 0.06 0.03 -0.00 -0.01 -0.17 -0.04 0.01 0.01 0.00 0.00 -0.08 0.00 -0.00 -0.00 0.00 0.00 0.38 -0.03 -0.05 -0.04 0.14 0.13 0.03 -0.17 -0.11 0.01 -0.03 0.00 0.38 0.03 0.05 -0.01 0.01 -0.02 -0.15 -0.19 0.12 -0.20 0.38 0.06 0.03 0.17 0.11 -0.00 -0.00 0.00 -0.04 -0.14 -0.13 0.01 0.03 -0.00 -0.20 -0.38 -0.06 -0.01 -0.01 0.02 -0.15 0.20 -0.12 0.00 -0.05 -0.04 0.00 -0.05 0.06 -0.00 -0.15 -0.08 -0.15 0.03 -0.16 -0.00 -0.05 -0.05 -0.13 0.27 0.28 -0.00 -0.01 0.01 0.15 0.03 -0.16 0.01 0.01 -0.01 -0.39 -0.24 0.17 -0.06 0.09 0.03 0.13 0.26 0.28 -0.00 0.04 -0.00 -0.00 -0.05 -0.06 0.00 -0.01 0.01 0.06 0.09 0.03 -0.01 0.01 -0.01 0.39 -0.24 0.18 -0.06 -0.00 -0.00 -0.14 -0.00 0.00 0.59 -0.00 -0.00 -0.08 -0.02 0.24 0.07 0.04 -0.07 0.02 -0.30 -0.10 -0.01 0.01 0.01 -0.08 0.02 -0.24 0.04 -0.00 0.00 -0.30 -0.09 0.08 0.07 -0.16 -0.00 0.02 0.31 0.10 0.01 0.00 -0.00 0.07 -0.04 0.07 -0.01 -0.01 -0.01 0.07 0.16 0.00 0.04 0.00 -0.00 -0.30 0.09 -0.07 -0.00 -0.04 -0.02 -0.00 0.01 -0.52 0.00 0.65 0.26 -0.11 -0.00 0.10 0.01 0.04 0.04 -0.12 -0.16 0.14 0.01 -0.01 -0.01 0.11 -0.00 0.10 -0.01 0.01 -0.01 -0.02 -0.04 0.03 -0.09 0.14 0.06 0.12 -0.16 0.14 0.00 -0.00 0.03 -0.01 0.04 0.04 -0.01 -0.01 -0.01 0.09 0.14 0.06 0.01 0.01 -0.01 0.02 -0.04 0.03 -0.03 -0.00 0.00 0.19 -0.00 -0.00 0.11 0.00 0.00 -0.09 0.02 -0.08 -0.36 -0.26 0.47 0.06 0.02 -0.08 0.00 -0.00 0.02 -0.09 -0.02 0.08 0.00 0.01 -0.01 -0.06 -0.06 0.04 0.07 -0.05 -0.09 0.06 -0.02 0.08 0.04 -0.00 -0.00 -0.36 0.26 -0.47 0.00 0.00 -0.02 0.07 0.05 0.09 0.00 -0.01 0.01 -0.06 0.06 -0.04 -0.03 0.00 0.00 0.15 -0.00 0.00 0.28 -0.00 -0.00 -0.06 0.05 -0.38 0.08 -0.27 -0.29 0.17 0.16 -0.21 0.00 -0.01 -0.02 -0.06 -0.05 0.38 -0.00 0.01 -0.02 -0.06 -0.12 0.07 -0.08 0.06 0.09 0.17 -0.16 0.21 -0.00 -0.00 -0.00 0.08 0.27 0.29 0.00 0.01 0.02 -0.08 -0.06 -0.09 -0.00 -0.01 0.02 -0.06 0.12 -0.07 0.00 0.03 -0.01 0.00 0.01 0.16 -0.00 -0.25 -0.12 0.16 -0.07 0.49 0.01 0.10 0.05 -0.19 -0.21 0.23 0.01 0.00 -0.02 -0.16 -0.07 0.49 -0.00 0.01 -0.03 -0.03 -0.14 0.08 -0.02 0.02 0.02 0.19 -0.21 0.23 0.00 -0.02 -0.01 -0.01 0.11 0.05 -0.01 0.00 -0.02 0.02 0.02 0.02 0.00 0.01 -0.03 0.03 -0.14 0.08 -0.00 -0.02 0.02 -0.00 -0.02 -0.08 0.00 0.05 0.05 0.00 -0.03 0.18 -0.01 0.43 0.25 0.17 0.37 -0.18 -0.00 -0.01 -0.02 -0.00 -0.03 0.18 0.01 -0.01 -0.00 -0.06 -0.07 0.04 -0.05 0.02 0.07 -0.17 0.37 -0.18 -0.00 -0.03 -0.02 0.01 0.42 0.25 0.00 -0.01 -0.02 0.05 0.02 0.07 -0.01 -0.01 -0.00 0.06 -0.07 0.04 0.02 -0.00 0.00 0.14 -0.00 -0.00 -0.28 0.00 0.00 0.02 0.01 -0.06 -0.03 -0.38 -0.15 -0.21 -0.41 0.23 -0.01 -0.01 -0.01 0.02 -0.01 0.06 0.01 -0.01 0.00 -0.04 -0.04 0.03 -0.04 0.00 0.05 -0.21 0.41 -0.23 0.01 -0.00 -0.00 -0.03 0.39 0.15 -0.01 0.01 0.01 -0.03 -0.00 -0.05 0.01 0.01 -0.00 -0.04 0.04 -0.03 -0.02 0.00 0.00 0.41 -0.00 -0.00 0.08 -0.00 -0.00 0.23 -0.06 0.46 -0.02 -0.25 -0.12 0.06 0.19 -0.06 -0.00 -0.02 0.01 0.23 0.06 -0.46 -0.01 0.01 0.01 0.02 0.09 -0.05 -0.07 0.09 0.04 0.06 -0.19 0.06 -0.00 -0.00 0.00 -0.02 0.25 0.12 -0.00 0.02 -0.01 -0.07 -0.09 -0.04 -0.01 -0.01 -0.01 0.02 -0.09 0.05 0.00 0.03 0.00 -0.00 0.01 0.08 -0.00 -0.21 -0.10 -0.19 0.04 -0.33 -0.02 0.36 0.23 -0.11 -0.28 0.12 -0.00 -0.02 0.01 0.19 0.04 -0.33 -0.01 0.01 0.01 0.07 0.07 -0.04 -0.08 0.11 0.05 0.11 -0.28 0.12 -0.00 -0.02 -0.03 0.02 0.36 0.23 0.00 -0.02 0.01 0.08 0.11 0.05 0.01 0.01 0.01 -0.07 0.07 -0.04 -0.03 0.00 0.00 0.85 -0.00 -0.00 -0.02 -0.00 -0.00 -0.04 0.01 -0.10 0.06 0.31 0.02 -0.05 -0.08 0.07 -0.00 0.01 -0.00 -0.04 -0.01 0.10 0.01 0.00 0.00 -0.09 -0.05 0.04 0.03 -0.04 -0.01 -0.05 0.08 -0.07 -0.03 0.00 0.00 0.06 -0.31 -0.02 -0.00 -0.01 0.00 0.03 0.04 0.01 0.01 -0.00 -0.00 -0.09 0.05 -0.04 -0.01 0.00 0.00 0.07 0.00 -0.00 0.02 -0.00 -0.00 0.35 -0.05 -0.12 -0.00 0.01 -0.00 0.11 -0.25 -0.29 -0.03 0.01 -0.01 0.35 0.05 0.12 -0.02 -0.02 -0.01 0.29 0.12 -0.09 0.13 -0.28 -0.00 0.11 0.25 0.29 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.03 -0.01 0.01 0.13 0.28 0.00 -0.02 0.02 0.01 0.29 -0.12 0.09 0.00 -0.01 -0.01 -0.00 -0.01 0.12 0.00 0.07 0.03 -0.40 0.06 0.15 -0.20 -0.13 0.23 -0.07 0.12 0.16 -0.03 0.02 -0.01 0.40 0.06 0.15 -0.02 -0.01 -0.01 0.15 0.06 -0.05 0.14 -0.32 0.00 0.07 0.12 0.16 0.00 0.02 -0.03 0.20 -0.13 0.23 0.03 0.02 -0.01 -0.14 -0.32 0.00 0.02 -0.01 -0.01 -0.15 0.06 -0.05 -0.00 -0.02 -0.04 0.00 -0.06 0.54 0.00 0.35 0.13 0.22 -0.03 -0.06 -0.26 -0.16 0.30 0.02 -0.05 -0.05 0.02 -0.01 0.00 -0.22 -0.03 -0.06 0.00 0.00 0.00 -0.05 -0.02 0.02 -0.08 0.17 0.01 -0.02 -0.05 -0.05 0.00 0.02 -0.04 0.26 -0.16 0.30 -0.02 -0.01 0.00 0.08 0.17 0.01 -0.00 0.00 0.00 0.05 -0.02 0.02 0.00 -0.01 -0.02 -0.00 -0.05 0.29 -0.00 0.19 0.07 0.13 -0.02 -0.05 0.16 0.13 -0.18 -0.12 0.30 0.32 0.01 -0.00 0.00 -0.12 -0.02 -0.05 -0.03 -0.03 -0.01 0.31 0.13 -0.10 -0.04 0.09 -0.00 0.12 0.29 0.32 0.00 -0.02 0.02 -0.16 0.13 -0.18 -0.01 -0.00 0.00 0.04 0.10 -0.00 0.03 -0.03 -0.01 -0.32 0.14 -0.11 0.01 0.00 0.00 -0.09 0.00 -0.00 -0.01 -0.00 -0.00 0.38 -0.06 -0.12 -0.01 -0.03 0.00 -0.08 0.26 0.25 -0.03 0.01 -0.01 0.38 0.06 0.12 0.02 0.02 0.01 -0.26 -0.11 0.09 0.13 -0.29 -0.00 -0.09 -0.27 -0.26 0.00 0.00 -0.00 -0.01 0.02 0.00 -0.03 -0.01 0.01 0.13 0.29 0.00 0.02 -0.02 -0.01 -0.26 0.11 -0.09 -0.00 -0.01 -0.03 0.00 -0.09 0.53 0.00 0.32 0.12 -0.21 0.04 0.05 0.23 0.19 -0.22 0.04 -0.17 -0.15 -0.02 0.00 -0.00 0.21 0.04 0.05 0.01 0.01 0.01 -0.15 -0.06 0.05 0.07 -0.15 -0.00 -0.04 -0.17 -0.15 -0.00 -0.02 0.02 -0.23 0.19 -0.22 0.02 0.00 -0.00 -0.07 -0.15 -0.00 -0.01 0.01 0.01 0.15 -0.06 0.05 -0.00 -0.06 -0.01 0.00 0.98 0.11 0.00 -0.02 0.05 -0.01 -0.04 -0.00 -0.05 0.04 -0.05 0.07 -0.02 0.03 0.00 0.00 -0.00 0.01 -0.04 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.07 -0.02 0.03 -0.00 -0.00 0.01 0.05 0.04 -0.05 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.07 -0.41 -0.04 -0.13 0.05 -0.09 0.45 -0.10 0.27 0.01 -0.03 -0.00 -0.07 0.41 0.04 -0.03 -0.01 0.01 -0.01 0.04 0.06 -0.04 -0.03 -0.02 0.45 0.10 -0.27 0.02 -0.00 0.00 -0.13 -0.05 0.09 0.01 0.03 0.00 -0.04 0.03 0.02 -0.03 0.01 -0.01 -0.01 -0.04 -0.06 -0.00 -0.01 -0.00 0.00 0.14 0.01 0.00 -0.00 -0.00 0.08 0.49 0.05 0.31 -0.11 0.19 -0.26 0.06 -0.15 0.01 -0.03 -0.00 -0.08 0.49 0.05 -0.02 -0.00 0.01 -0.00 0.03 0.04 -0.06 -0.03 -0.02 0.26 0.06 -0.15 -0.00 0.01 -0.02 -0.31 -0.11 0.19 -0.01 -0.03 -0.00 0.06 -0.03 -0.02 0.02 -0.00 0.01 0.00 0.03 0.04 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.07 -0.47 -0.05 -0.19 0.07 -0.12 -0.38 0.08 -0.23 0.01 -0.03 -0.00 -0.07 0.47 0.05 0.02 0.01 -0.01 0.01 -0.02 -0.04 -0.06 -0.04 -0.02 -0.38 -0.08 0.23 0.02 0.00 -0.00 -0.19 -0.07 0.12 0.01 0.03 0.00 -0.06 0.04 0.02 0.02 -0.01 0.01 0.01 0.02 0.04 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.01 0.03 -0.02 -0.17 -0.01 0.46 -0.16 0.27 0.33 -0.07 0.20 -0.00 0.01 0.00 0.02 -0.17 -0.01 0.02 0.01 -0.01 0.01 -0.03 -0.05 0.01 0.01 0.01 -0.33 -0.07 0.20 -0.00 0.02 -0.03 -0.46 -0.16 0.27 0.00 0.01 0.00 -0.01 0.01 0.01 -0.02 0.01 -0.01 -0.01 -0.03 -0.05 0.00 0.00 -0.00 -0.00 -0.07 -0.00 0.00 -0.00 0.02 0.06 0.45 0.04 -0.17 0.06 -0.10 0.41 -0.08 0.25 0.01 -0.03 -0.00 -0.06 0.45 0.04 0.03 0.01 -0.01 0.01 -0.03 -0.06 -0.05 -0.03 -0.02 -0.41 -0.08 0.25 0.00 -0.01 0.01 0.17 0.06 -0.10 -0.01 -0.03 -0.00 0.05 -0.03 -0.02 -0.03 0.01 -0.01 -0.01 -0.03 -0.06 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.04 -0.29 -0.03 0.51 -0.19 0.33 -0.03 0.00 -0.02 0.00 -0.02 -0.00 -0.04 0.29 0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.02 -0.01 -0.03 -0.00 0.02 -0.07 -0.00 0.00 0.52 0.19 -0.33 0.00 0.02 0.00 -0.02 0.02 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.03 -0.06 -0.00 -0.03 -0.03 0.00 -0.39 0.92 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.03 0.04 -0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.03 0.04 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.07 -0.03 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 0.04 -0.01 -0.38 -0.58 -0.08 -0.04 -0.03 0.07 0.02 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.08 0.04 0.03 -0.00 -0.02 -0.04 -0.01 0.38 0.58 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.02 -0.05 0.02 0.03 -0.00 0.01 -0.00 0.00 0.07 -0.02 0.03 -0.02 -0.01 -0.01 -0.01 0.03 -0.00 0.00 -0.02 -0.03 0.01 0.33 0.50 0.29 0.15 0.12 -0.07 -0.02 0.03 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.02 -0.01 -0.01 -0.30 0.15 0.13 -0.00 -0.02 -0.03 -0.01 0.33 0.50 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 -0.08 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.02 -0.02 -0.03 0.08 0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.07 0.58 0.28 0.24 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.04 0.02 0.02 0.59 -0.29 -0.25 -0.00 -0.00 -0.01 -0.00 0.06 0.08 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.02 0.04 0.03 0.07 0.00 0.00 -0.00 0.00 -0.04 0.01 -0.01 -0.03 -0.02 -0.01 -0.03 0.07 0.00 -0.00 0.01 0.02 -0.00 -0.19 -0.30 0.52 0.25 0.22 0.04 0.01 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.03 -0.02 -0.01 -0.50 0.24 0.21 0.00 0.01 0.02 0.00 -0.19 -0.29 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 108.06339 905.97058 1659.21132 2199.03805 1.0 -0.0 1.0E-5 0.0 0.99995 0.0102 -1.0E-5 -0.0102 0.99995 asymmetric 1 0.09560 0.05220 0.03939 1.99205 1.08771 0.82070 393493.3 42.80 57.90 96.61 120.63 146.15 269.98 285.43 307.01 313.54 317.51 346.55 353.27 354.05 363.44 401.30 474.80 492.95 598.83 607.43 646.34 655.19 760.44 893.31 1079.38 1121.14 1161.30 1167.22 1245.07 1364.97 1736.73 2346.31 2352.93 2368.15 2380.69 2381.99 2418.75 4171.92 4991.87 5035.70 5086.85 5100.64 5124.14 5168.45 5563.38 5592.52 5594.77 5595.90 5596.51 0.149874 0.164578 0.165522 0.108954 -458.693118 -458.678413 -458.677469 -458.734037 103.274 48.828 119.057 0.000 0.000 0.000 0.889 2.981 39.949 0.889 2.981 29.582 101.497 42.866 49.527 1 0.594 1.984 5.846 2 0.594 1.981 5.247 3 0.598 1.970 4.235 4 0.601 1.960 3.799 5 0.604 1.948 3.424 6 0.632 1.857 2.251 7 0.637 1.842 2.148 8 0.644 1.821 2.015 9 0.646 1.814 1.976 10 0.647 1.810 1.953 11 0.658 1.778 1.797 12 0.660 1.770 1.762 13 0.661 1.769 1.759 14 0.664 1.758 1.712 15 0.679 1.713 1.540 16 0.713 1.616 1.260 17 0.722 1.590 1.200 18 0.779 1.435 0.905 19 0.785 1.422 0.885 20 0.808 1.363 0.798 21 0.814 1.349 0.780 22 0.883 1.187 0.590 0.766833e-50 -50.115299 -115.394741 0.663353e+19 18.821745 43.338669 0.266845e-63 -63.573741 -146.383948 1 0.695935e+01 0.842569 1.940086 2 0.514149e+01 0.711089 1.637343 3 0.307268e+01 0.487518 1.122551 4 0.245487e+01 0.390028 0.898073 5 0.201970e+01 0.305288 0.702951 6 0.106751e+01 0.028373 0.065330 7 0.100573e+01 0.002483 0.005718 8 0.929538e+00 -0.031733 -0.073067 9 0.908477e+00 -0.041686 -0.095986 10 0.896071e+00 -0.047658 -0.109736 11 0.813757e+00 -0.089505 -0.206093 12 0.796544e+00 -0.098790 -0.227473 13 0.794595e+00 -0.099854 -0.229923 14 0.771694e+00 -0.112555 -0.259168 15 0.689706e+00 -0.161336 -0.371489 16 0.566194e+00 -0.247035 -0.568819 17 0.541063e+00 -0.266753 -0.614220 18 0.423094e+00 -0.373563 -0.860161 19 0.415206e+00 -0.381737 -0.878981 20 0.381972e+00 -0.417968 -0.962407 21 0.374930e+00 -0.426050 -0.981016 22 0.303002e+00 -0.518554 -1.194015 0.230836e+06 5.363303 12.349462 1 0.747729e+01 0.873744 2.011870 2 0.566574e+01 0.753257 1.734438 3 0.361310e+01 0.557880 1.284566 4 0.300527e+01 0.477883 1.100367 5 0.258067e+01 0.411733 0.948051 6 0.167880e+01 0.225000 0.518082 7 0.162317e+01 0.210363 0.484378 8 0.155548e+01 0.191865 0.441785 9 0.153698e+01 0.186669 0.429820 10 0.152613e+01 0.183591 0.422735 11 0.145509e+01 0.162891 0.375069 12 0.144047e+01 0.158504 0.364969 13 0.143882e+01 0.158006 0.363822 14 0.141952e+01 0.152141 0.350316 15 0.135188e+01 0.130937 0.301494 16 0.125536e+01 0.098770 0.227426 17 0.123671e+01 0.092270 0.212458 18 0.115499e+01 0.062577 0.144090 19 0.114992e+01 0.060668 0.139692 20 0.112921e+01 0.052774 0.121517 21 0.112496e+01 0.051136 0.117746 22 0.108465e+01 0.035288 0.081253 0.100000e+01 0.000000 0.000000 0.441542e+08 7.644972 17.603198 0.650833e+06 5.813470 13.386009 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0011 -2.4640 -0.2037 2.4724 -35.1207 -36.5116 -37.8616 -0.0005 0.0077 4.1773 1.3772 -0.0136 -1.3636 -0.0005 0.0077 4.1773 0.0211 -11.2829 1.1214 -0.0387 31.1185 -3.9921 0.0057 -25.5572 -2.9957 0.0011 -848.9872 -462.4012 -137.1114 0.0225 0.1417 -0.0301 23.3752 -0.0190 -3.2556 -194.8939 -178.1786 -91.9423 50.0981 0.0261 -0.0021 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8429913 1.116E-9 7.458E-6 0.1498737 0.1645778 -458.6784135 -458.6774693 -458.7340373 2.1414824,-3.5260479,1.3845655,0.4465211,0.7841546,-0.6335217 C01 [X(H12O6)] 0.7232319 -0.554054 0.340839 -0.9226771 0.24676 0.0905186 0.1856596 -0.780459 0.1573482 0.078356 0.1955126 -0.9010451 0.6968812 -0.4525763 0.1495968 -0.4562177 0.6780608 -0.2119983 0.1488747 -0.2097272 0.3639331 0.2701926 -0.0605551 -0.034386 -0.0098074 0.2517495 -0.0169169 -0.0242766 -0.0485967 0.2811256 0.5220895 -0.1940547 0.1584417 -0.1849604 0.4926777 -0.1538873 0.1717502 -0.1509704 0.3263042 0.5030315 0.1704974 -0.1892865 0.1483437 0.3637025 -0.1944648 -0.1830282 -0.1998747 0.4796047 0.5835685 0.1871466 -0.2289335 0.206981 0.4346742 -0.140874 -0.2061177 -0.0978785 0.332145 -0.701977 0.1677579 -0.0513262 0.2153996 -0.6803624 -0.1229014 -0.0538259 -0.0956457 -0.7657381 0.5797158 -0.2547938 0.1279902 -0.2499912 0.4462437 -0.0298554 0.117474 -0.0414721 0.3151004 -0.5296847 0.1420063 0.0327971 0.1536923 -0.7237526 0.0090251 -0.0075908 0.0278141 -0.900613 0.1635786 -0.015421 -0.0461122 -0.0055579 0.3158011 -0.0329739 0.0106555 -0.0267225 0.3235665 0.2482268 -0.0150645 0.0322802 -0.0592378 0.3080574 0.0707153 0.0694766 0.0453364 0.2424102 0.2195683 -0.0217664 -0.0622326 -0.0450539 0.324675 0.1299229 -0.0857387 0.0890446 0.8062659 -0.9352427 0.1461705 0.0862928 0.1484375 -0.7346918 0.1510241 0.0867182 0.1496071 -0.9426419 0.367978 -0.0566432 -0.1536711 -0.058994 0.2386169 0.0797368 -0.1648179 0.1004736 0.7397237 -0.7889073 -0.0117536 -0.0538331 -0.0172158 -0.8033915 0.2043466 -0.0429701 0.1507155 -0.5557841 0.2742694 0.0079267 0.069326 0.0228793 0.338984 -0.0355594 0.0263201 0.0081056 0.1854379 -0.8374716 0.0351079 0.1291289 0.0120632 -0.7718286 0.1090949 0.1672714 0.0973852 -0.5446696 0.2868602 -0.0207448 -0.0565909 -0.00642 0.3012434 0.0282174 -0.108531 0.0068927 0.2148748 53.8460702|-2.7844953|49.8740211|-1.8112548|-2.9310748|54.1356566 0.000030040 0.000001503 0.000018637 -0.000015348 0.000008434 -0.000014776 -0.000013593 -0.000005488 -0.000009595 0.000004217 0.000004386 0.000002516 -0.000002273 0.000006483 0.000004433 -0.000001989 -0.000005512 0.000007595 -0.000001279 0.000003635 0.000003882 0.000003366 -0.000002409 0.000000180 0.000003472 -0.000000898 -0.000007063 -0.000002435 0.000002021 0.000002887 -0.000003327 -0.000000450 0.000000480 0.000003783 -0.000001191 0.000001592 -0.000001505 -0.000018742 -0.000004534 -0.000000269 0.000007888 0.000000834 0.000005996 -0.000003190 -0.000003597 -0.000003109 0.000001151 -0.000003585 -0.000005702 0.000001212 0.000001485 -0.000000047 0.000001166 -0.000001371 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:.5027,-1.5663,.0015;-.253,-.9942,-.3562;.3274,-2.4677,-.2875;1.2345,1.1316,-2.0122;-.8777,.7515,-1.3434;1.8582,-.7021,-.8472;-2.0346,.8691,1.7312;-1.3941,.2921,2.1968;-.0995,-.8883,2.6263;.6762,-.6207,3.127;-2.889,.7127,2.1425;.2272,-1.2226,1.765;-1.3382,.0624,-.8232;-1.7036,.4875,-.0212;.4363,1.6588,-2.2244;.4343,1.7755,-3.1784;2.4038,-.0893,-1.3832;3.1474,.1676,-.8311; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.5027,-1.5663,.0015;-.253,-.9942,-.3562;.3274,-2.4677,-.2875;1.2345,1.1316,-2.0122;-.8777,.7515,-1.3434;1.8582,-.7021,-.8472;-2.0346,.8691,1.7312;-1.3941,.2921,2.1968;-.0995,-.8883,2.6263;.6762,-.6207,3.127;-2.889,.7127,2.1425;.2272,-1.2226,1.765;-1.3382,.0624,-.8232;-1.7036,.4875,-.0212;.4363,1.6588,-2.2244;.4343,1.7755,-3.1784;2.4038,-.0893,-1.3832;3.1474,.1676,-.8311; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-solo CONF23 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 286.6309345724 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) -0.0133294393 0.000000 1.013023 0.000000 0.962601 1.585095 0.000000 3.445188 3.077978 4.092913 0.000000 3.014360 2.100562 3.595828 2.247880 0.000000 1.817825 2.187068 2.402829 2.260265 3.137527 0.000000 3.919315 3.317139 4.559406 4.976822 3.287152 4.926504 0.000000 3.445417 3.078081 4.092854 5.032913 3.607062 4.564174 0.979812 0.000000 2.777114 2.988355 3.341746 5.232182 4.364989 3.991590 2.762984 1.803754 0.000000 3.270057 3.624282 3.897665 5.458381 4.927653 4.147061 3.393509 2.446278 0.961229 0.000000 4.613192 4.013197 5.134672 5.868578 4.024702 5.785832 0.961109 1.553966 3.252481 3.931667 0.000000 1.817671 2.186776 2.402688 4.563299 3.844419 3.123175 3.080915 2.260365 0.980056 1.555298 3.687670 0.000000 2.592630 1.585034 3.076107 3.029115 0.978525 3.286622 2.767784 3.029251 3.786475 4.486462 3.409256 3.286376 0.000000 3.014397 2.100534 3.595699 3.607151 1.581191 3.844994 1.823709 2.247993 3.387503 4.099080 2.477327 3.137323 0.978521 0.000000 3.919216 3.317173 4.559698 0.979817 1.823682 3.080955 4.730240 4.976453 5.504904 5.821573 5.569739 4.925506 2.767762 3.287124 0.000000 4.613429 4.013494 5.135421 1.553949 2.477266 3.687856 5.569597 5.868218 6.408981 6.749647 6.362779 5.785108 3.409256 4.024588 0.961110 0.000000 2.777232 2.988598 3.341890 1.803759 3.387680 0.980043 5.506078 5.233130 4.793874 4.858899 6.409935 3.991544 3.786671 4.365602 2.763047 3.252529 0.000000 3.270253 3.624647 3.897797 2.446180 4.099374 1.555304 5.823257 5.459747 4.859146 4.732318 6.751137 4.147231 4.486871 4.928585 3.393396 3.931437 0.961229 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:-.0002,-1.3493,.9344;0,-.3403,1.0239;-.0001,-1.706,1.8284;-2.5162,.4783,-.5484;-.7902,1.5186,.4473;-1.5621,-1.4916,.0153;2.3657,1.4423,-.4692;2.5167,.4775,-.5485;2.3964,-1.3205,-.4684;2.3652,-1.8563,-1.2658;3.182,1.8172,-.1275;1.5611,-1.492,.0146;.0003,1.2432,.9541;.791,1.5183,.4476;-2.3646,1.4431,-.47;-3.1807,1.8189,-.1288;-2.3975,-1.3197,-.4675;-2.3671,-1.8559,-1.2647; 1.9920528 1.0877103 0.8206958 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= 4.00D-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 -458.842991274733 -458.842991275 1 4.573842996558e+02 -1.658850728080e+03 4.560058320159e+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. PT28.900S Fri Sep 30 02:31:02 2022 -19.13990 -19.13315 -19.13314 -19.12123 -19.12122 -19.10840 -1.03565 -1.02446 -1.01765 -1.01148 -1.00773 -0.99029 -0.55849 -0.55106 -0.54117 -0.53741 -0.53374 -0.52296 -0.44369 -0.41788 -0.40811 -0.39731 -0.38263 -0.35898 -0.33971 -0.32934 -0.32889 -0.32092 -0.31528 -0.31004 -0.00101 0.02963 0.04126 0.04902 0.05754 0.10068 0.10902 0.11471 0.12018 0.13887 0.14009 0.14282 0.15483 0.16695 0.17746 0.18486 0.18554 0.20424 0.20850 0.21855 0.22247 0.24185 0.24486 0.24979 0.25777 0.26172 0.28412 0.28580 0.28625 0.29208 0.30645 0.33802 0.34682 0.37170 0.40242 0.43932 0.47782 0.48574 0.48907 0.51568 0.52463 0.56469 0.57380 0.59071 0.60024 0.60897 0.61855 0.64146 0.91944 0.92400 0.92591 0.96215 0.96396 0.97412 0.97819 1.00343 1.02411 1.03571 1.04666 1.05344 1.05693 1.06560 1.08229 1.09210 1.11772 1.12701 1.20945 1.24567 1.26033 1.26564 1.26806 1.28460 1.28629 1.30668 1.33376 1.35600 1.35780 1.36206 1.40270 1.40493 1.43170 1.43301 1.47457 1.50481 1.51017 1.56974 1.59548 1.60053 1.60664 1.67144 1.73671 1.74534 1.76495 1.77111 1.79989 1.83364 1.99939 2.01191 2.01593 2.02545 2.02789 2.22768 2.26374 2.29113 2.29222 2.30191 2.38760 2.39402 2.47249 2.48420 2.49207 2.50509 2.56004 2.66773 2.67154 2.68897 2.70277 2.72561 2.72986 2.80430 3.04432 3.06775 3.09008 3.09546 3.11078 3.12145 3.14931 3.15049 3.16966 3.17520 3.19732 3.24074 3.28253 3.30220 3.30563 3.31685 3.32250 3.34462 3.63502 3.68457 3.70224 3.71203 3.71635 3.78291 3.88752 3.88895 3.89174 3.90314 3.91079 3.93233 4.96683 4.97459 4.98167 4.98544 5.01471 5.06738 5.34212 5.35567 5.36037 5.40589 5.41512 5.44912 5.63373 5.64805 5.64883 5.65816 5.69518 5.69652 49.86478 49.86708 49.88287 49.89351 49.89549 49.94707 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 -0.748160 0.429471 0.278957 0.393340 0.397637 0.380844 -0.663019 0.393337 -0.657206 0.268392 0.268502 0.380866 -0.737323 0.397660 -0.663028 0.268514 -0.657179 0.268396 0.00000 -0.0011 -2.4640 -0.2037 2.4724 -35.1207 -36.5116 -37.8616 -0.0005 0.0077 4.1773 1.3772 -0.0136 -1.3636 -0.0005 0.0077 4.1773 0.0210 -11.2829 1.1214 -0.0387 31.1185 -3.9921 0.0057 -25.5572 -2.9957 0.0011 -848.9872 -462.4012 -137.1114 0.0225 0.1417 -0.0301 23.3752 -0.0190 -3.2556 -194.8939 -178.1786 -91.9423 50.0981 0.0261 -0.0021 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-215 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF23 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8429913 RMSD=1.799e-09 Dipole=0.7232317,-0.5540541,0.3408389 Quadrupole=2.1414815,-3.5260488,1.3845672,0.4465219,0.784152,-0.6335221 PG=C01 [X(H12O6)] 0 0.5026662775 -1.5663449374 0.0014649462 0 -0.2529615733 -0.9942242765 -0.3561938545 0 0.3273869078 -2.4676577324 -0.2875200029 0 1.2344607689 1.1315766586 -2.0122419667 0 -0.8776803063 0.7514923877 -1.3433919348 0 1.8581624792 -0.7021425064 -0.8472233912 0 -2.0345517353 0.8691304041 1.7312099332 0 -1.3940650155 0.2920637029 2.1968293008 0 -0.0995189121 -0.8882751502 2.6263381295 0 0.6761815128 -0.620706224 3.1269941891 0 -2.8890289195 0.7127043844 2.1424649247 0 0.2272363514 -1.2225699559 1.764951264 0 -1.3382023468 0.0624221072 -0.8231879559 0 -1.7036170711 0.4875276292 -0.0211529859 0 0.4362843899 1.658795873 -2.2243638597 0 0.4342625566 1.7754719623 -3.1783635496 0 2.4037501239 -0.0893430401 -1.3832234721 0 3.1474283327 0.1676297619 -0.83107353 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=checkguess=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:.5027,-1.5663,.0015;-.253,-.9942,-.3562;.3274,-2.4677,-.2875;1.2345,1.1316,-2.0122;-.8777,.7515,-1.3434;1.8582,-.7021,-.8472;-2.0346,.8691,1.7312;-1.3941,.2921,2.1968;-.0995,-.8883,2.6263;.6762,-.6207,3.127;-2.889,.7127,2.1425;.2272,-1.2226,1.765;-1.3382,.0624,-.8232;-1.7036,.4875,-.0212;.4363,1.6588,-2.2244;.4343,1.7755,-3.1784;2.4038,-.0893,-1.3832;3.1474,.1676,-.8311; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-solo CONF23 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 286.6309345724 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) -0.0133294393 0.000000 1.013023 0.000000 0.962601 1.585095 0.000000 3.445188 3.077978 4.092913 0.000000 3.014360 2.100562 3.595828 2.247880 0.000000 1.817825 2.187068 2.402829 2.260265 3.137527 0.000000 3.919315 3.317139 4.559406 4.976822 3.287152 4.926504 0.000000 3.445417 3.078081 4.092854 5.032913 3.607062 4.564174 0.979812 0.000000 2.777114 2.988355 3.341746 5.232182 4.364989 3.991590 2.762984 1.803754 0.000000 3.270057 3.624282 3.897665 5.458381 4.927653 4.147061 3.393509 2.446278 0.961229 0.000000 4.613192 4.013197 5.134672 5.868578 4.024702 5.785832 0.961109 1.553966 3.252481 3.931667 0.000000 1.817671 2.186776 2.402688 4.563299 3.844419 3.123175 3.080915 2.260365 0.980056 1.555298 3.687670 0.000000 2.592630 1.585034 3.076107 3.029115 0.978525 3.286622 2.767784 3.029251 3.786475 4.486462 3.409256 3.286376 0.000000 3.014397 2.100534 3.595699 3.607151 1.581191 3.844994 1.823709 2.247993 3.387503 4.099080 2.477327 3.137323 0.978521 0.000000 3.919216 3.317173 4.559698 0.979817 1.823682 3.080955 4.730240 4.976453 5.504904 5.821573 5.569739 4.925506 2.767762 3.287124 0.000000 4.613429 4.013494 5.135421 1.553949 2.477266 3.687856 5.569597 5.868218 6.408981 6.749647 6.362779 5.785108 3.409256 4.024588 0.961110 0.000000 2.777232 2.988598 3.341890 1.803759 3.387680 0.980043 5.506078 5.233130 4.793874 4.858899 6.409935 3.991544 3.786671 4.365602 2.763047 3.252529 0.000000 3.270253 3.624647 3.897797 2.446180 4.099374 1.555304 5.823257 5.459747 4.859146 4.732318 6.751137 4.147231 4.486871 4.928585 3.393396 3.931437 0.961229 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:-.0002,-1.3493,.9344;0,-.3403,1.0239;-.0001,-1.706,1.8284;-2.5162,.4783,-.5484;-.7902,1.5186,.4473;-1.5621,-1.4916,.0153;2.3657,1.4423,-.4692;2.5167,.4775,-.5485;2.3964,-1.3205,-.4684;2.3652,-1.8563,-1.2658;3.182,1.8172,-.1275;1.5611,-1.492,.0146;.0003,1.2432,.9541;.791,1.5183,.4476;-2.3646,1.4431,-.47;-3.1807,1.8189,-.1288;-2.3975,-1.3197,-.4675;-2.3671,-1.8559,-1.2647; 1.9920528 1.0877103 0.8206958 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= 4.00D-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 -458.842991274734 -458.842991275 1 4.573842996558e+02 -1.658850728080e+03 4.560058320159e+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 7.5952 163.24 0.0532 0.000 30 31 0.69756 -458.563873259 2 Singlet-A 7.7151 160.70 0.0238 0.000 28 32 -0.17111 29 31 0.65899 29 33 -0.14509 3 Singlet-A 7.8445 158.05 0.0674 0.000 28 31 0.63773 28 33 -0.13313 29 32 -0.23913 4 Singlet-A 7.8820 157.30 0.0221 0.000 26 32 -0.20912 27 31 0.65498 5 Singlet-A 7.9058 156.83 0.0691 0.000 26 31 0.65748 27 32 -0.21048 6 Singlet-A 8.1472 152.18 0.1019 0.000 25 31 0.68359 25 33 0.11947 7 Singlet-A 8.4378 146.94 0.0073 0.000 28 32 0.25354 28 35 -0.16230 29 31 0.21866 29 33 0.33252 30 32 0.47881 30 35 -0.10804 8 Singlet-A 8.4543 146.65 0.0297 0.000 28 31 0.28522 28 33 0.26590 29 32 0.49036 29 35 -0.22028 30 33 0.18864 9 Singlet-A 8.5544 144.94 0.0000 0.000 28 32 -0.34022 28 35 0.14934 29 31 -0.11743 29 33 -0.29439 30 32 0.50199 10 Singlet-A 8.6867 142.73 0.0024 0.000 24 31 -0.23604 28 33 -0.10333 29 32 -0.14184 30 33 0.63184 11 Singlet-A 8.8093 140.74 0.0079 0.000 24 31 0.44334 26 31 0.18357 26 34 0.19504 27 32 0.40065 27 35 0.13490 29 32 -0.10203 30 33 0.14826 12 Singlet-A 8.8416 140.23 0.0027 0.000 26 32 0.56122 26 35 0.15013 27 31 0.23963 27 34 0.25813 28 32 -0.11547 13 Singlet-A 8.8688 139.80 0.0161 0.000 24 31 0.45297 26 31 -0.15727 26 33 -0.10195 26 34 -0.15198 27 32 -0.42210 30 33 0.15307 14 Singlet-A 8.9380 138.72 0.0101 0.000 28 33 0.40116 28 34 -0.11755 29 32 -0.35250 29 35 -0.26486 30 34 -0.35092 15 Singlet-A 8.9510 138.52 0.0061 0.000 26 32 0.13319 28 32 0.50630 28 35 0.12171 29 33 -0.38247 29 34 0.20055 16 Singlet-A 9.0054 137.68 0.0116 0.000 28 33 0.23437 28 34 -0.16509 29 32 -0.16855 29 35 -0.13707 30 34 0.59101 17 Singlet-A 9.1897 134.92 0.0068 0.000 23 31 0.21734 24 32 0.13414 25 33 0.20434 25 34 0.21802 26 32 0.19560 26 35 -0.21768 27 33 0.34795 27 34 -0.28370 29 34 -0.10272 30 35 -0.15512 18 Singlet-A 9.2434 134.13 0.0152 0.000 26 33 0.48379 26 34 -0.34159 27 32 0.18655 27 35 -0.29341 19 Singlet-A 9.2455 134.10 0.0000 0.000 25 31 0.10665 25 33 -0.26395 25 34 -0.31785 26 35 -0.15638 27 33 0.33879 27 34 -0.13311 29 33 0.15129 29 34 0.31522 20 Singlet-A 9.2540 133.98 0.0000 0.000 25 33 0.23728 25 34 0.27004 27 33 -0.10649 29 33 0.23830 29 34 0.45847 30 35 0.23953 PT1203S Fri Sep 30 02:33:47 2022 -19.13990 -19.13315 -19.13314 -19.12123 -19.12122 -19.10840 -1.03565 -1.02446 -1.01765 -1.01148 -1.00773 -0.99029 -0.55849 -0.55106 -0.54117 -0.53741 -0.53374 -0.52296 -0.44369 -0.41788 -0.40811 -0.39731 -0.38263 -0.35898 -0.33971 -0.32934 -0.32889 -0.32092 -0.31528 -0.31004 -0.00101 0.02963 0.04126 0.04902 0.05754 0.10068 0.10902 0.11471 0.12018 0.13887 0.14009 0.14282 0.15483 0.16695 0.17746 0.18486 0.18554 0.20424 0.20850 0.21855 0.22247 0.24185 0.24486 0.24979 0.25777 0.26172 0.28412 0.28580 0.28625 0.29208 0.30645 0.33802 0.34682 0.37170 0.40242 0.43932 0.47782 0.48574 0.48907 0.51568 0.52463 0.56469 0.57380 0.59071 0.60024 0.60897 0.61855 0.64146 0.91944 0.92400 0.92591 0.96215 0.96396 0.97412 0.97819 1.00343 1.02411 1.03571 1.04666 1.05344 1.05693 1.06560 1.08229 1.09210 1.11772 1.12701 1.20945 1.24567 1.26033 1.26564 1.26806 1.28460 1.28629 1.30668 1.33376 1.35600 1.35780 1.36206 1.40270 1.40493 1.43170 1.43301 1.47457 1.50481 1.51017 1.56974 1.59548 1.60053 1.60664 1.67144 1.73671 1.74534 1.76495 1.77111 1.79989 1.83364 1.99939 2.01191 2.01593 2.02545 2.02789 2.22768 2.26374 2.29113 2.29222 2.30191 2.38760 2.39402 2.47249 2.48420 2.49207 2.50509 2.56004 2.66773 2.67154 2.68897 2.70277 2.72561 2.72986 2.80430 3.04432 3.06775 3.09008 3.09546 3.11078 3.12145 3.14931 3.15049 3.16966 3.17520 3.19732 3.24074 3.28253 3.30220 3.30563 3.31685 3.32250 3.34462 3.63502 3.68457 3.70224 3.71203 3.71635 3.78291 3.88752 3.88895 3.89174 3.90314 3.91079 3.93233 4.96683 4.97459 4.98167 4.98544 5.01471 5.06738 5.34212 5.35567 5.36037 5.40589 5.41512 5.44912 5.63373 5.64805 5.64883 5.65816 5.69518 5.69652 49.86478 49.86708 49.88287 49.89351 49.89549 49.94707 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 -0.748160 0.429471 0.278957 0.393340 0.397637 0.380844 -0.663019 0.393337 -0.657206 0.268392 0.268502 0.380866 -0.737323 0.397660 -0.663028 0.268514 -0.657179 0.268396 -0.00000 -0.0011 -2.4640 -0.2037 2.4724 -35.1207 -36.5116 -37.8616 -0.0005 0.0077 4.1773 1.3772 -0.0136 -1.3636 -0.0005 0.0077 4.1773 0.0210 -11.2829 1.1214 -0.0387 31.1185 -3.9921 0.0057 -25.5572 -2.9957 0.0011 -848.9872 -462.4012 -137.1114 0.0225 0.1417 -0.0301 23.3752 -0.0190 -3.2556 -194.8939 -178.1786 -91.9423 50.0981 0.0261 -0.0021 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-215 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF23 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8429913 RMSD=1.799e-09 PG=C01 [X(H12O6)] 0 0.5026662775 -1.5663449374 0.0014649462 0 -0.2529615733 -0.9942242765 -0.3561938545 0 0.3273869078 -2.4676577324 -0.2875200029 0 1.2344607689 1.1315766586 -2.0122419667 0 -0.8776803063 0.7514923877 -1.3433919348 0 1.8581624792 -0.7021425064 -0.8472233912 0 -2.0345517353 0.8691304041 1.7312099332 0 -1.3940650155 0.2920637029 2.1968293008 0 -0.0995189121 -0.8882751502 2.6263381295 0 0.6761815128 -0.620706224 3.1269941891 0 -2.8890289195 0.7127043844 2.1424649247 0 0.2272363514 -1.2225699559 1.764951264 0 -1.3382023468 0.0624221072 -0.8231879559 0 -1.7036170711 0.4875276292 -0.0211529859 0 0.4362843899 1.658795873 -2.2243638597 0 0.4342625566 1.7754719623 -3.1783635496 0 2.4037501239 -0.0893430401 -1.3832234721 0 3.1474283327 0.1676297619 -0.83107353 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=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:.5027,-1.5663,.0015;-.253,-.9942,-.3562;.3274,-2.4677,-.2875;1.2345,1.1316,-2.0122;-.8777,.7515,-1.3434;1.8582,-.7021,-.8472;-2.0346,.8691,1.7312;-1.3941,.2921,2.1968;-.0995,-.8883,2.6263;.6762,-.6207,3.127;-2.889,.7127,2.1425;.2272,-1.2226,1.765;-1.3382,.0624,-.8232;-1.7036,.4875,-.0212;.4363,1.6588,-2.2244;.4343,1.7755,-3.1784;2.4038,-.0893,-1.3832;3.1474,.1676,-.8311; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-solo CONF23 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 378 A 342 A 342 480 378 30 30 286.6309345724 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) -0.0133294393 0.000000 1.013023 0.000000 0.962601 1.585095 0.000000 3.445188 3.077978 4.092913 0.000000 3.014360 2.100562 3.595828 2.247880 0.000000 1.817825 2.187068 2.402829 2.260265 3.137527 0.000000 3.919315 3.317139 4.559406 4.976822 3.287152 4.926504 0.000000 3.445417 3.078081 4.092854 5.032913 3.607062 4.564174 0.979812 0.000000 2.777114 2.988355 3.341746 5.232182 4.364989 3.991590 2.762984 1.803754 0.000000 3.270057 3.624282 3.897665 5.458381 4.927653 4.147061 3.393509 2.446278 0.961229 0.000000 4.613192 4.013197 5.134672 5.868578 4.024702 5.785832 0.961109 1.553966 3.252481 3.931667 0.000000 1.817671 2.186776 2.402688 4.563299 3.844419 3.123175 3.080915 2.260365 0.980056 1.555298 3.687670 0.000000 2.592630 1.585034 3.076107 3.029115 0.978525 3.286622 2.767784 3.029251 3.786475 4.486462 3.409256 3.286376 0.000000 3.014397 2.100534 3.595699 3.607151 1.581191 3.844994 1.823709 2.247993 3.387503 4.099080 2.477327 3.137323 0.978521 0.000000 3.919216 3.317173 4.559698 0.979817 1.823682 3.080955 4.730240 4.976453 5.504904 5.821573 5.569739 4.925506 2.767762 3.287124 0.000000 4.613429 4.013494 5.135421 1.553949 2.477266 3.687856 5.569597 5.868218 6.408981 6.749647 6.362779 5.785108 3.409256 4.024588 0.961110 0.000000 2.777232 2.988598 3.341890 1.803759 3.387680 0.980043 5.506078 5.233130 4.793874 4.858899 6.409935 3.991544 3.786671 4.365602 2.763047 3.252529 0.000000 3.270253 3.624647 3.897797 2.446180 4.099374 1.555304 5.823257 5.459747 4.859146 4.732318 6.751137 4.147231 4.486871 4.928585 3.393396 3.931437 0.961229 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:-.0002,-1.3493,.9344;0,-.3403,1.0239;-.0001,-1.706,1.8284;-2.5162,.4783,-.5484;-.7902,1.5186,.4473;-1.5621,-1.4916,.0153;2.3657,1.4423,-.4692;2.5167,.4775,-.5485;2.3964,-1.3205,-.4684;2.3652,-1.8563,-1.2658;3.182,1.8172,-.1275;1.5611,-1.492,.0146;.0003,1.2432,.9541;.791,1.5183,.4476;-2.3646,1.4431,-.47;-3.1807,1.8189,-.1288;-2.3975,-1.3197,-.4675;-2.3671,-1.8559,-1.2647; 1.9920528 1.0877103 0.8206958 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= 2.85D-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 -458.847767271117 -458.862376056597 -0.014608785479 -458.862471103009 -0.000095046412 -458.862523956629 -0.000052853620 -458.862538045106 -0.000014088476 -458.862538188026 -0.000000142920 -458.862538223390 -0.000000035364 -458.862538226617 -0.000000003228 -458.862538226664 -0.000000000046 -458.862538226700 -0.000000000037 -458.862538227 10 4.573313064894e+02 -1.658909321691e+03 4.560978718420e+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. PT457S Fri Sep 30 02:34:47 2022 -19.13786 -19.13202 -19.13200 -19.12082 -19.12081 -19.10790 -1.03301 -1.02204 -1.01511 -1.00953 -1.00575 -0.98841 -0.55561 -0.54864 -0.53859 -0.53538 -0.53163 -0.52122 -0.44280 -0.41758 -0.40773 -0.39710 -0.38299 -0.35931 -0.33812 -0.32879 -0.32841 -0.32102 -0.31541 -0.31004 -0.00127 0.02911 0.04030 0.04801 0.05645 0.09940 0.10899 0.11446 0.12007 0.13795 0.13892 0.14250 0.15424 0.16543 0.17600 0.18347 0.18367 0.20202 0.20633 0.21761 0.22122 0.23903 0.24163 0.24615 0.25509 0.25935 0.27909 0.28071 0.28505 0.28867 0.30052 0.33314 0.33679 0.35707 0.38496 0.42268 0.45093 0.46926 0.47087 0.49155 0.49520 0.49828 0.52386 0.53832 0.54018 0.55503 0.56615 0.57223 0.57853 0.62297 0.62506 0.67750 0.68359 0.69912 0.71973 0.72620 0.73279 0.73492 0.76789 0.76887 0.79524 0.80979 0.81042 0.82888 0.83532 0.84361 0.84793 0.85958 0.88194 0.89692 0.90426 0.91225 0.91485 0.91627 0.93584 0.95859 0.99430 0.99946 1.01474 1.02157 1.03037 1.03276 1.05862 1.06061 1.06686 1.07262 1.09381 1.10222 1.10428 1.11035 1.11735 1.12169 1.14389 1.14776 1.16552 1.17695 1.18448 1.20370 1.21608 1.24960 1.28406 1.29437 1.30240 1.31786 1.32173 1.35222 1.40265 1.40530 1.43783 1.44420 1.44712 1.47529 1.50183 1.50583 1.52911 1.53120 1.54408 1.55195 1.55522 1.57499 1.63433 1.65507 1.65681 1.72948 1.74865 1.75925 1.76742 1.82228 1.84030 1.84798 1.96936 2.09696 2.11050 2.14432 2.15046 2.17548 2.31676 2.31735 2.69149 2.69844 2.71470 2.71614 2.73733 2.74908 2.77498 2.80662 2.82017 2.84343 2.89563 2.96444 3.02870 3.11355 3.12116 3.14336 3.14693 3.15699 3.18806 3.23033 3.24321 3.25664 3.32115 3.32465 3.33615 3.34715 3.35483 3.38489 3.40187 3.40920 3.43345 3.43639 3.44832 3.46366 3.47102 3.49375 3.50264 3.50979 3.51515 3.51648 3.54749 3.62175 3.71292 3.76048 3.76469 3.80507 3.82569 3.85393 3.98977 3.99514 4.02051 4.02131 4.05119 4.14734 4.14814 4.18624 4.18873 4.20366 4.21430 4.25533 4.29501 4.30925 4.32236 4.32866 4.33868 4.40476 4.62206 4.62464 4.62796 4.63370 4.65240 4.69163 4.80885 4.82056 4.82143 4.83612 4.89788 4.90837 5.07183 5.08459 5.09446 5.10786 5.10956 5.11635 5.11642 5.12129 5.13297 5.14914 5.17715 5.23020 5.23987 5.26118 5.27764 5.28004 5.31183 5.31944 5.33872 5.35210 5.35940 5.36662 5.38439 5.39764 5.43519 5.44893 5.45908 5.46336 5.51223 5.53881 5.54082 5.56471 5.56988 5.57914 5.58801 5.59495 5.59732 5.64858 5.69651 5.71163 5.74138 5.75142 5.76775 5.77849 5.78454 5.82291 5.88666 5.90030 6.86367 6.92658 6.93774 6.98821 6.99032 7.00594 7.01012 7.02359 7.03440 7.06305 7.07127 7.15106 14.35119 14.35529 14.35664 14.36246 14.36527 14.38700 14.39257 14.39658 14.39844 14.42466 14.42960 14.43378 14.44044 14.45645 14.47194 14.47493 14.49802 14.49966 14.65944 14.66178 14.66629 14.67040 14.67750 14.72274 15.00681 15.05753 15.06179 15.06304 15.07516 15.07902 49.98773 49.99118 49.99731 49.99953 50.03301 50.05476 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 -0.840823 0.580997 0.241379 0.435064 0.410825 0.434863 -0.664950 0.435002 -0.665993 0.229399 0.230122 0.434918 -0.800169 0.410816 -0.665016 0.230135 -0.665978 0.229408 -0.00000 -0.0010 -2.2942 -0.1885 2.3019 -34.8815 -36.1823 -37.5814 -0.0004 0.0073 3.9003 1.3335 0.0328 -1.3663 -0.0004 0.0073 3.9003 0.0194 -9.9366 1.2684 -0.0366 29.6409 -3.8396 0.0055 -24.5616 -3.0654 0.0012 -845.1587 -461.8727 -135.7808 0.0236 0.1359 -0.0305 21.4809 -0.0185 -2.9812 -193.2478 -177.9515 -90.7711 48.8168 0.0254 -0.0021 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-215 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF23 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8625382 RMSD=1.086e-09 Dipole=0.6731574,-0.516202,0.3171234 Quadrupole=2.0103016,-3.3171377,1.3068361,0.379902,0.7093325,-0.6267002 PG=C01 [X(H12O6)] 0 0.5026662775 -1.5663449374 0.0014649462 0 -0.2529615733 -0.9942242765 -0.3561938545 0 0.3273869078 -2.4676577324 -0.2875200029 0 1.2344607689 1.1315766586 -2.0122419667 0 -0.8776803063 0.7514923877 -1.3433919348 0 1.8581624792 -0.7021425064 -0.8472233912 0 -2.0345517353 0.8691304041 1.7312099332 0 -1.3940650155 0.2920637029 2.1968293008 0 -0.0995189121 -0.8882751502 2.6263381295 0 0.6761815128 -0.620706224 3.1269941891 0 -2.8890289195 0.7127043844 2.1424649247 0 0.2272363514 -1.2225699559 1.764951264 0 -1.3382023468 0.0624221072 -0.8231879559 0 -1.7036170711 0.4875276292 -0.0211529859 0 0.4362843899 1.658795873 -2.2243638597 0 0.4342625566 1.7754719623 -3.1783635496 0 2.4037501239 -0.0893430401 -1.3832234721 0 3.1474283327 0.1676297619 -0.83107353