Gaussian 16 GINC-CIBELES2-183 LAMSABHI Optimization 6Agua-solo CONF58 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:-2.3152,.7619,1.0478;-1.8387,1.2897,.3603;-3.1784,.5794,.6741;-1.0346,-1.2592,2.8769;.9352,-3.0886,.5064;.9885,1.174,-2.9011;-1.1457,2.2019,-.8396;-.931,3.0875,-.5438;2.347,-.7235,-.9963;1.8603,-1.2688,-.3299;-.3188,1.8586,-1.2603;3.183,-.503,-.5836;1.1411,-2.2108,.8304;.304,-1.8787,1.2396;-1.1322,-1.4294,1.9391;-1.5639,-.6197,1.5693;1.1045,1.3958,-1.9762;1.5602,.615,-1.5745; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212843/Gau-9512.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212843/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CONF58 #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 CONF58 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 1 1 1 2 4 5 6 7 7 9 9 9 10 11 13 14 15 17 2 3 16 7 15 13 17 8 11 10 12 18 13 17 14 15 16 18 0.9891 0.9582 1.6569 1.6589 0.9581 0.9581 0.9582 0.9581 0.9892 0.9891 0.9581 1.6568 1.6586 1.659 0.9892 1.6595 0.9893 0.9893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 3 2 2 8 10 10 12 5 5 10 4 4 14 6 6 11 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 16 16 8 11 11 12 18 18 10 14 14 14 16 16 11 18 18 105.3406 116.4425 111.8649 112.2484 117.7801 105.3496 105.4257 116.5454 112.2591 112.149 105.4035 117.7549 111.8703 105.3649 116.2107 112.1616 105.371 116.1175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 9 7 13 1 9 1 9 7 13 1 9 2 10 11 14 16 18 2 10 11 14 16 18 7 13 17 15 15 17 7 13 17 15 15 17 5 2 4 6 6 1 5 2 4 6 6 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 182.8714 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 183.0743 182.8794 182.7945 183.14 182.5892 176.9701 182.2302 183.0442 177.1674 178.0514 182.458 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3 3 16 16 2 2 3 3 2 2 8 8 12 12 18 18 10 10 12 12 5 5 10 10 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 7 7 7 7 15 15 15 15 17 17 17 17 13 13 13 13 17 17 17 17 15 15 15 15 8 11 8 11 4 14 4 14 6 18 6 18 5 14 5 14 6 11 6 11 4 16 4 16 117.288 -118.9461 -118.6743 5.0916 119.9446 -3.9685 -117.8562 118.2307 114.3165 -8.0572 -120.2393 117.387 -120.4874 115.8924 114.6333 -8.9869 -114.4582 9.759 122.7895 -112.9932 118.4669 -119.4481 -116.0485 6.0365 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 312 210 274.5723205585 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= 7.21D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 19 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00225 0.00229 0.00325 0.00349 0.00429 0.00890 0.01099 0.01354 0.01394 0.01692 0.01807 0.01857 0.01942 0.01988 0.02286 0.02325 0.02525 0.02669 0.02718 0.06738 0.06943 0.08007 0.08053 0.08081 0.09230 0.09277 0.09467 0.10942 0.12188 0.13126 0.13873 0.13983 0.15642 0.15992 0.17225 0.48567 0.48671 0.48761 0.49617 0.49675 0.49820 0.55873 0.55887 0.55900 0.55984 0.56145 0.57944 -4.86262668e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.86470 1.81624 3.23405 3.23388 1.81624 1.81624 1.81624 1.81625 1.86470 1.86470 1.81624 3.23406 3.23392 3.23397 1.86469 3.23401 1.86471 1.86470 1.85071 2.05824 2.08379 2.08436 2.05864 1.85057 1.85072 2.05784 2.08438 2.08332 1.85063 2.05921 2.08448 1.85064 2.05822 2.08447 1.85066 2.05846 3.14464 3.14860 3.14472 3.14441 3.15250 3.14846 3.11226 3.16921 3.17100 3.11220 3.11355 3.16984 2.04324 -1.94121 -1.86063 0.43811 1.94271 -0.43750 -2.04269 1.86029 1.86009 -0.43872 -2.04268 1.94168 -2.04312 1.94182 1.86012 -0.43812 -1.94226 0.43812 2.04290 -1.85990 2.04321 -1.94153 -1.86058 0.43787 -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 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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 0.00001 -0.00000 0.00000 -0.00001 0.00003 -0.00000 -0.00001 0.00003 0.00000 0.00000 -0.00004 -0.00002 0.00008 0.00006 -0.00006 -0.00006 -0.00003 -0.00000 0.00006 0.00009 -0.00002 -0.00002 0.00005 -0.00005 0.00001 0.00005 -0.00004 -0.00004 0.00000 -0.00001 0.00014 0.00004 0.00004 0.00002 0.00005 0.00001 0.00025 -0.00018 -0.00021 0.00003 -0.00015 -0.00026 -0.00008 -0.00018 0.00026 0.00031 0.00033 0.00038 0.00022 0.00017 0.00014 0.00009 0.00016 0.00011 0.00012 0.00007 -0.00027 -0.00029 -0.00029 -0.00031 -0.00011 -0.00005 -0.00008 -0.00002 -0.00001 -0.00000 0.00004 0.00003 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00000 -0.00000 0.00004 -0.00000 0.00004 -0.00000 0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00001 -0.00007 0.00001 0.00009 0.00001 0.00002 -0.00005 0.00002 0.00003 -0.00008 -0.00008 0.00006 -0.00000 -0.00007 0.00006 0.00002 -0.00001 -0.00003 -0.00005 0.00012 -0.00006 0.00001 0.00002 -0.00010 0.00002 -0.00005 0.00019 0.00014 -0.00005 0.00002 -0.00000 0.00007 0.00003 0.00002 0.00002 0.00001 -0.00004 -0.00007 -0.00006 -0.00009 -0.00004 0.00002 -0.00003 0.00002 0.00001 -0.00007 -0.00002 -0.00010 -0.00007 -0.00004 -0.00006 -0.00003 -0.00001 -0.00000 0.00005 0.00004 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00004 0.00003 0.00004 -0.00001 0.00004 -0.00001 -0.00000 -0.00002 -0.00000 0.00008 -0.00001 -0.00004 0.00003 -0.00002 0.00002 0.00000 0.00011 0.00001 -0.00010 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00005 0.00009 0.00016 -0.00002 0.00002 0.00007 -0.00009 0.00026 -0.00023 -0.00002 0.00017 -0.00020 -0.00024 -0.00008 -0.00011 0.00029 0.00033 0.00035 0.00039 0.00018 0.00010 0.00008 -0.00000 0.00012 0.00013 0.00009 0.00010 -0.00026 -0.00036 -0.00032 -0.00041 -0.00018 -0.00009 -0.00014 -0.00005 1.86470 1.81624 3.23410 3.23392 1.81624 1.81624 1.81624 1.81624 1.86470 1.86470 1.81624 3.23410 3.23395 3.23401 1.86468 3.23404 1.86470 1.86469 1.85069 2.05824 2.08388 2.08435 2.05860 1.85060 1.85070 2.05786 2.08439 2.08343 1.85065 2.05912 2.08445 1.85065 2.05823 2.08446 1.85067 2.05844 3.14463 3.14855 3.14481 3.14457 3.15248 3.14849 3.11233 3.16912 3.17126 3.11197 3.11353 3.17001 2.04303 -1.94145 -1.86070 0.43800 1.94299 -0.43717 -2.04234 1.86068 1.86027 -0.43863 -2.04260 1.94168 -2.04300 1.94195 1.86021 -0.43802 -1.94252 0.43777 2.04259 -1.86031 2.04303 -1.94162 -1.86072 0.43782 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.000500 0.000161 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.504156e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 4 5 6 7 7 9 9 9 10 11 13 14 15 17 2 3 16 7 15 13 17 8 11 10 12 18 13 17 14 15 16 18 0.9868 0.9611 1.7114 1.7113 0.9611 0.9611 0.9611 0.9611 0.9868 0.9868 0.9611 1.7114 1.7113 1.7113 0.9867 1.7114 0.9868 0.9868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 3 2 2 8 10 10 12 5 5 10 4 4 14 6 6 11 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 16 16 8 11 11 12 18 18 10 14 14 14 16 16 11 18 18 106.0377 117.9285 119.3925 119.425 117.9516 106.0299 106.0385 117.9053 119.4263 119.3656 106.0335 117.9843 119.4318 106.0336 117.9276 119.4316 106.0347 117.9408 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 1 9 7 13 1 9 1 9 7 13 1 2 10 11 14 16 18 2 10 11 14 16 7 13 17 15 15 17 7 13 17 15 15 5 2 4 6 6 1 5 2 4 6 6 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 180.1746 -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 = 0.0 180.4014 180.1791 180.1614 180.6249 180.3936 178.3194 181.5824 181.6848 178.3159 178.3932 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 3 3 16 16 2 2 3 3 2 2 8 8 12 12 18 18 10 10 12 12 5 5 10 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 7 7 7 7 15 15 15 15 17 17 17 17 13 13 13 13 17 17 17 17 15 15 15 8 11 8 11 4 14 4 14 6 18 6 18 5 14 5 14 6 11 6 11 4 16 4 117.0688 -111.2233 -106.6062 25.1018 111.3088 -25.0667 -117.0377 106.5867 106.5756 -25.137 -117.037 111.2503 -117.0623 111.2582 106.5773 -25.1022 -111.2831 25.1026 117.0497 -106.5646 117.067 -111.2415 -106.6035 -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) -0.0116495506 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.3152,.7619,1.0478;-1.8387,1.2898,.3603;-3.1784,.5794,.6741;-1.0346,-1.2592,2.8769;.9352,-3.0886,.5064;.9885,1.174,-2.9011;-1.1457,2.2019,-.8396;-.931,3.0875,-.5438;2.347,-.7235,-.9963;1.8603,-1.2688,-.3299;-.3188,1.8586,-1.2603;3.183,-.503,-.5836;1.1411,-2.2108,.8304;.304,-1.8787,1.2396;-1.1322,-1.4294,1.9391;-1.5639,-.6197,1.5693;1.1045,1.3958,-1.9762;1.5602,.615,-1.5745; 0.000000 0.989108 0.000000 0.958152 1.548496 0.000000 3.011708 3.671106 3.581680 0.000000 5.068032 5.185193 5.513983 3.584143 0.000000 5.165045 4.317730 5.522509 6.587740 5.457494 0.000000 2.646394 1.658881 3.009249 5.079693 5.842187 3.140200 0.000000 3.139703 2.207561 3.581193 5.532248 6.536845 3.591983 0.958081 0.000000 5.302899 4.838748 5.917540 5.169505 3.137697 3.012349 4.558607 5.047124 0.000000 4.843225 4.550312 5.460059 4.320208 2.206143 3.652187 4.619658 5.178267 0.989084 0.000000 3.242830 2.293511 3.681826 5.229705 5.400870 2.206732 0.989241 1.548639 3.720667 3.923647 0.000000 5.873030 5.415089 6.574295 5.507773 3.595310 3.605464 5.110762 5.460662 0.958104 1.549315 4.277649 0.000000 4.564020 4.621051 5.144644 3.134864 0.958074 5.040266 5.243063 5.852692 2.646337 1.658600 4.802363 3.014217 0.000000 3.724246 3.924748 4.299887 2.203749 1.549117 5.189685 4.803711 5.419333 3.241528 2.292903 4.539304 3.674986 0.989151 0.000000 2.644910 3.222629 3.134010 0.958114 3.013284 5.890849 4.572406 5.158240 4.606469 3.758900 4.659276 5.083667 2.647217 1.659505 0.000000 1.656887 2.276655 2.201317 1.548845 3.670243 5.451226 3.733436 4.313812 4.678423 3.969032 3.962191 5.213611 3.224028 2.276575 0.989269 0.000000 4.608740 3.759346 5.102295 5.931016 5.128554 0.958156 2.646666 3.009426 2.644867 3.222044 1.659019 3.140903 4.570094 4.658794 5.321054 4.873649 0.000000 4.681564 3.968810 5.245184 5.482776 4.293963 1.548934 3.221814 3.658075 1.656786 2.277701 2.275069 2.205784 3.734247 3.964347 4.875874 4.600853 0.989260 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.151,1.5516,.0076;1.2309,1.9122,-.0355;2.5432,1.9499,.7857;2.9595,-1.2354,-.7981;.3983,-3.1295,.8448;-2.927,1.1978,.8831;-.2758,2.6062,-.0379;-.4293,3.1373,-.8203;-2.1501,-1.5491,-.0788;-1.2332,-1.9131,-.0069;-1.0597,2.0066,.0295;-2.5057,-1.9127,-.8908;.2719,-2.6074,.0515;1.0577,-2.0086,.003;2.4318,-1.0783,-.014;2.2968,-.0988,.0191;-2.4328,1.0763,.0713;-2.2997,.0995,-.011; 1.3239802 1.2934719 0.6619879 -19.12264 -19.12258 -19.12251 -19.12242 -19.12239 -19.12232 -1.02982 -1.02205 -1.02187 -1.00534 -1.00514 -0.99628 -0.54215 -0.53909 -0.53844 -0.53754 -0.53680 -0.53642 -0.44630 -0.42602 -0.42559 -0.37931 -0.37891 -0.35541 -0.32321 -0.32290 -0.32245 -0.32232 -0.32065 -0.31957 0.00252 0.03197 0.03215 0.06448 0.06453 0.07375 0.10213 0.11351 0.13277 0.13327 0.13342 0.16135 0.16181 0.17425 0.17514 0.17593 0.18739 0.18954 0.19263 0.22065 0.22222 0.24502 0.24696 0.24794 0.26178 0.26284 0.28298 0.28400 0.31617 0.31659 0.32723 0.33958 0.35977 0.36150 0.36727 0.36816 0.47139 0.48362 0.48396 0.50958 0.50995 0.53506 0.58773 0.59765 0.61664 0.61712 0.61907 0.62307 0.86662 0.92847 0.92904 0.93041 0.96226 0.96420 1.00071 1.00277 1.01673 1.02490 1.02555 1.05719 1.06095 1.09798 1.10161 1.10650 1.10777 1.13264 1.21128 1.25659 1.25841 1.26335 1.30828 1.30867 1.31037 1.31518 1.31707 1.35196 1.35411 1.36028 1.39065 1.40943 1.41300 1.43814 1.44069 1.44259 1.54861 1.59666 1.59860 1.61287 1.61453 1.62863 1.75433 1.75797 1.78428 1.78467 1.78578 1.79149 2.02389 2.02891 2.03004 2.03312 2.03424 2.03913 2.28262 2.30921 2.31222 2.31876 2.32180 2.34810 2.50725 2.51393 2.52010 2.54489 2.54888 2.55808 2.68578 2.71865 2.72013 2.73529 2.73786 2.74009 3.08542 3.12434 3.12477 3.13370 3.13396 3.13702 3.13873 3.15446 3.15581 3.20148 3.20375 3.20490 3.30633 3.31779 3.32011 3.32359 3.32517 3.32676 3.61771 3.67611 3.67949 3.73921 3.74114 3.77553 3.90385 3.90591 3.90877 3.90943 3.91082 3.92582 4.96167 4.97224 4.98196 4.98422 4.98479 4.98545 5.32617 5.36918 5.37169 5.42693 5.42777 5.45375 5.66544 5.67662 5.67821 5.69194 5.69319 5.70488 49.85933 49.87629 49.87689 49.92564 49.92621 49.93726 1-A. 0.0646 0.0100 0.0050 0.0656 -37.4439 -37.0357 -35.5765 0.0301 -0.0458 0.1278 -0.7585 -0.3503 1.1089 0.0301 -0.0458 0.1278 3.1712 0.9778 0.0221 1.0153 0.1961 0.0097 -1.7746 -0.5892 0.0088 0.2995 -855.3526 -828.4447 -44.0412 0.7238 -31.0149 -0.3153 -76.6439 -0.0963 0.3352 -281.3627 -128.2297 -125.7029 79.3084 29.9447 0.0045 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.4175,.6771,.9498;-1.9316,1.2815,.3397;-3.2706,.5139,.5382;-.9896,-1.1495,2.9931;.8675,-3.2023,.4757;.9848,1.1466,-2.9888;-1.1185,2.3162,-.7543;-.871,3.201,-.4722;2.414,-.6789,-.9454;1.928,-1.2831,-.3352;-.3374,1.956,-1.2379;3.2672,-.5159,-.5339;1.1147,-2.3177,.7588;.3335,-1.958,1.2424;-1.0496,-1.3668,2.0588;-1.5539,-.6297,1.6393;1.0452,1.3643,-2.0546;1.55,.6275,-1.6351; 0.000000 0.986758 0.000000 0.961113 1.556102 0.000000 3.090360 3.719917 3.741145 0.000000 5.105452 5.287569 5.562156 3.741662 0.000000 5.225760 4.427468 5.563083 6.704705 5.561418 0.000000 2.697801 1.711295 3.090334 5.105951 5.992584 3.284006 0.000000 3.283882 2.338451 3.741536 5.563211 6.702518 3.741403 0.961115 0.000000 5.364132 4.937517 5.994833 5.226634 3.283139 3.090370 4.635256 5.105795 0.000000 4.937346 4.682941 5.569337 4.428069 2.337834 3.719539 4.734172 5.287862 0.986759 0.000000 3.278497 2.342058 3.719870 5.288777 5.567466 2.338564 0.986759 1.556024 3.820820 4.054569 0.000000 5.995051 5.569715 6.704642 5.564337 3.740941 3.741577 5.225309 5.562794 0.961112 1.556109 4.427132 0.000000 4.634879 4.733986 5.224709 3.284061 0.961114 5.105171 5.361921 5.992946 2.697826 1.711315 4.935652 3.090440 0.000000 3.820646 4.054673 4.426675 2.338586 1.556053 5.288311 4.936026 5.568371 3.278956 2.342434 4.682113 3.720488 0.986750 0.000000 2.697894 3.278274 3.283610 0.961114 3.090358 5.994491 4.634974 5.225228 4.636252 3.821549 4.734640 5.106948 2.697860 1.711362 0.000000 1.711386 2.341885 2.338187 1.556062 3.719637 5.569526 3.820641 4.427086 4.735785 4.055821 4.055153 5.289542 3.278198 2.341855 0.986760 0.000000 4.635623 3.821110 5.106020 5.994903 5.223804 0.961112 2.697849 3.090227 2.697895 3.277948 1.711343 3.284049 4.634390 4.734460 5.363506 4.937257 0.000000 4.735467 4.055699 5.288963 5.570178 4.425888 1.556068 3.278422 3.719756 1.711393 2.341634 2.341981 2.338554 3.820259 4.055227 4.937552 4.683600 0.986756 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.4827,-.9998,.1706;-1.711,-1.5981,.0286;-2.927,-1.3222,.9595;-2.6094,1.874,-.9588;.3189,3.1947,.9597;2.6087,-1.8735,.9598;-.3753,-2.6492,-.171;-.3181,-3.1955,-.9597;2.483,.9999,-.1709;1.7111,1.598,-.0291;.5288,-2.2803,-.0288;2.9275,1.3224,-.9597;.3753,2.6489,.1706;-.529,2.2804,.0288;-2.1074,1.65,-.1704;-2.24,.6825,-.0287;2.1071,-1.6497,.1711;2.24,-.6824,.0289; 1.2645149 1.2637222 0.6455765 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= 208 208 208 208 208 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= 1.06D-03 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= 207 207 207 207 207 MxSgAt= 18 MxSgA2= 18. 1 2.54304205e-02 3.91887579e-03 1.96783103e-03 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 0.001099401 -0.000837038 0.001728641 -0.000082249 0.000781031 -0.001151943 -0.003930937 0.000033852 -0.001067566 -0.000419306 0.000202097 0.004071336 -0.000496404 -0.004021197 -0.000538710 0.000390053 -0.000332292 -0.004020595 -0.001747246 -0.001402401 0.000451585 0.000509623 0.004034646 0.000435127 -0.001058338 0.000841387 -0.001757870 0.000087038 -0.000781156 0.001161894 0.001218452 0.000365999 -0.000560949 0.003893997 0.000101456 0.001207738 0.001791470 0.001380827 -0.000391912 -0.001264261 -0.000319347 0.000532497 0.000999808 -0.001623763 -0.001444329 -0.000722481 0.001168562 0.000295219 -0.001038460 0.001558340 0.001350454 0.000769841 -0.001151004 -0.000300616 0.004071336 0.001627611 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.842753335785 -458.842754970404 -0.000001634619 -458.842754978158 -0.000000007754 -458.842754988067 -0.000000009908 -458.842754988747 -0.000000000680 -458.842754988766 -0.000000000019 -458.842754988777 -0.000000000011 -458.842754989 7 4.573797671196e+02 -1.626485236068e+03 4.399511683799e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2827.700S Fri Sep 30 02:07:15 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 -0.716932 0.452578 0.265281 0.265333 0.265769 0.265688 -0.719898 0.265640 -0.719430 0.453937 0.453904 0.265971 -0.720318 0.453797 -0.717792 0.452128 -0.718989 0.453335 -0.00000 -19.12164 -19.12164 -19.12163 -19.12163 -19.12163 -19.12163 -1.02385 -1.01716 -1.01715 -1.00309 -1.00309 -0.99564 -0.53812 -0.53660 -0.53658 -0.53561 -0.53545 -0.53542 -0.44172 -0.42099 -0.42097 -0.37636 -0.37635 -0.35311 -0.32056 -0.32056 -0.31967 -0.31966 -0.31966 -0.31878 0.00459 0.03253 0.03253 0.06340 0.06340 0.07190 0.10493 0.11636 0.13049 0.13049 0.13342 0.15385 0.15385 0.16807 0.17889 0.17893 0.19180 0.19189 0.20102 0.22201 0.22205 0.23951 0.23956 0.24589 0.26959 0.26962 0.27982 0.27985 0.29605 0.30882 0.30887 0.31657 0.34510 0.35145 0.35148 0.36188 0.48575 0.49094 0.49097 0.50547 0.50549 0.52804 0.58704 0.60773 0.60795 0.60800 0.62408 0.62419 0.88165 0.93054 0.94177 0.94181 0.96998 0.97003 1.00628 1.00635 1.02885 1.03274 1.03278 1.05913 1.06107 1.07683 1.07689 1.09675 1.09680 1.14377 1.23815 1.26808 1.26812 1.28026 1.28777 1.30388 1.30392 1.31799 1.31803 1.33871 1.33879 1.35524 1.36854 1.42753 1.43112 1.43114 1.44019 1.44029 1.51729 1.58113 1.58114 1.61518 1.61521 1.62806 1.74232 1.74235 1.76814 1.76820 1.77994 1.79021 2.02639 2.02704 2.02707 2.03394 2.03397 2.04142 2.30862 2.30870 2.31244 2.31917 2.31930 2.32055 2.47676 2.47981 2.47988 2.48935 2.48945 2.49339 2.68121 2.70621 2.70625 2.71409 2.71411 2.71417 3.09865 3.11969 3.12648 3.12653 3.13154 3.13155 3.13705 3.14713 3.14723 3.18752 3.18763 3.19163 3.30685 3.30778 3.31386 3.31391 3.31697 3.31704 3.65092 3.69336 3.69341 3.73029 3.73032 3.75756 3.89126 3.89127 3.89132 3.90386 3.90389 3.90906 4.95705 4.96138 4.97336 4.97339 4.98068 4.98071 5.36393 5.37679 5.37686 5.40602 5.40607 5.42827 5.66804 5.66866 5.66874 5.66942 5.66947 5.66960 49.85097 49.87418 49.87419 49.91689 49.91691 49.92653 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 -0.717534 0.448847 0.268712 0.268742 0.268689 0.268741 -0.717560 0.268727 -0.717555 0.448808 0.448841 0.268747 -0.717549 0.448877 -0.717543 0.448776 -0.717562 0.448797 -0.00000 3.45234663e-04 -3.15727647e-05 4.57155475e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0009 -0.0001 0.0012 0.0015 -36.4475 -36.4527 -33.7242 -0.0029 -0.0018 -0.0010 -0.9061 -0.9112 1.8173 -0.0029 -0.0018 -0.0010 -0.0056 -0.0239 0.0061 0.0071 0.0201 -0.0046 0.0108 -0.0040 -0.0050 0.0067 -859.4467 -859.0421 -49.4228 -0.0792 -25.4923 -0.0044 81.8355 -0.0064 0.0068 -286.3812 -118.9712 -118.8871 -81.9331 25.4803 0.0106 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.842755 1.858E-9 6.569E-6 -0.1866435,-0.0977862,0.2844298,0.5342043,0.6832297,0.744518 C01 [X(H12O6)] 0.0000421 -0.0002074 -0.0005333 -0.000000516 -0.000002881 -0.000001731 -0.000003571 -0.000001005 0.000002830 0.000001067 0.000004810 -0.000001625 0.000005348 -0.000004335 -0.000001549 0.000000939 -0.000002111 0.000003335 -0.000004754 0.000003212 -0.000000089 0.000020319 0.000010605 -0.000009399 -0.000008752 -0.000001920 0.000005852 -0.000002911 -0.000003996 -0.000000310 0.000001759 0.000006040 0.000005362 -0.000013734 -0.000008045 -0.000001712 -0.000002096 0.000000188 0.000000631 -0.000003666 -0.000018015 -0.000003902 0.000006548 0.000015012 0.000000320 -0.000011262 0.000008024 0.000001522 0.000004076 -0.000004487 -0.000000828 0.000011057 -0.000007975 -0.000000334 0.000000148 0.000006881 0.000001626 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.4175,.6771,.9498;-1.9316,1.2815,.3397;-3.2706,.5139,.5382;-.9896,-1.1495,2.9931;.8675,-3.2023,.4757;.9848,1.1466,-2.9888;-1.1185,2.3162,-.7543;-.871,3.201,-.4722;2.414,-.6789,-.9454;1.928,-1.2831,-.3352;-.3374,1.956,-1.2379;3.2672,-.5159,-.5339;1.1147,-2.3177,.7588;.3335,-1.958,1.2424;-1.0496,-1.3668,2.0588;-1.5539,-.6297,1.6393;1.0452,1.3643,-2.0546;1.55,.6275,-1.6351; Gaussian 16 GINC-CIBELES2-183 LAMSABHI Optimization 6Agua-solo CONF58 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:-2.4175,.6771,.9498;-1.9316,1.2815,.3397;-3.2706,.5139,.5382;-.9896,-1.1495,2.9931;.8675,-3.2023,.4757;.9848,1.1466,-2.9888;-1.1185,2.3162,-.7543;-.871,3.201,-.4722;2.414,-.6789,-.9454;1.928,-1.2831,-.3352;-.3374,1.956,-1.2379;3.2672,-.5159,-.5339;1.1147,-2.3177,.7588;.3335,-1.958,1.2424;-1.0496,-1.3668,2.0588;-1.5539,-.6297,1.6393;1.0452,1.3643,-2.0546;1.55,.6275,-1.6351; Optimization 6Agua-solo CONF58 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/CONF58/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 4 5 6 7 7 9 9 9 10 11 13 14 15 17 2 3 16 7 15 13 17 8 11 10 12 18 13 17 14 15 16 18 0.9868 0.9611 1.7114 1.7113 0.9611 0.9611 0.9611 0.9611 0.9868 0.9868 0.9611 1.7114 1.7113 1.7113 0.9867 1.7114 0.9868 0.9868 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 3 2 2 8 10 10 12 5 5 10 4 4 14 6 6 11 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 16 16 8 11 11 12 18 18 10 14 14 14 16 16 11 18 18 106.0377 117.9285 119.3925 119.425 117.9516 106.0299 106.0385 117.9053 119.4263 119.3656 106.0335 117.9843 119.4318 106.0336 117.9276 119.4316 106.0347 117.9408 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 9 7 13 1 9 1 9 7 13 1 9 2 10 11 14 16 18 2 10 11 14 16 18 7 13 17 15 15 17 7 13 17 15 15 17 5 2 4 6 6 1 5 2 4 6 6 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 180.1746 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 180.4014 180.1791 180.1614 180.6249 180.3936 178.3194 181.5824 181.6848 178.3159 178.3932 181.6184 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3 3 16 16 2 2 3 3 2 2 8 8 12 12 18 18 10 10 12 12 5 5 10 10 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 7 7 7 7 15 15 15 15 17 17 17 17 13 13 13 13 17 17 17 17 15 15 15 15 8 11 8 11 4 14 4 14 6 18 6 18 5 14 5 14 6 11 6 11 4 16 4 16 117.0688 -111.2233 -106.6062 25.1018 111.3088 -25.0667 -117.0377 106.5867 106.5756 -25.137 -117.037 111.2503 -117.0623 111.2582 106.5773 -25.1022 -111.2831 25.1026 117.0497 -106.5646 117.067 -111.2415 -106.6035 25.0879 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. 0.00046 0.00047 0.00051 0.00144 0.00145 0.00212 0.00292 0.00292 0.00333 0.00536 0.00539 0.01019 0.01322 0.01327 0.01381 0.01490 0.01499 0.01557 0.01625 0.02063 0.02076 0.02312 0.02405 0.02417 0.02428 0.02433 0.02531 0.02536 0.02583 0.02624 0.07606 0.07644 0.07649 0.07651 0.08037 0.08045 0.44342 0.44346 0.45073 0.45803 0.45908 0.45909 0.54307 0.54309 0.54325 0.54327 0.54328 0.54333 Angle between quadratic step and forces= 56.94 degrees. 1 2 0.00053416 0.00000018 0.00000013 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.86470 1.81624 3.23405 3.23388 1.81624 1.81624 1.81624 1.81625 1.86470 1.86470 1.81624 3.23406 3.23392 3.23397 1.86469 3.23401 1.86471 1.86470 1.85071 2.05824 2.08379 2.08436 2.05864 1.85057 1.85072 2.05784 2.08438 2.08332 1.85063 2.05921 2.08448 1.85064 2.05822 2.08447 1.85066 2.05846 3.14464 3.14860 3.14472 3.14441 3.15250 3.14846 3.11226 3.16921 3.17100 3.11220 3.11355 3.16984 2.04324 -1.94121 -1.86063 0.43811 1.94271 -0.43750 -2.04269 1.86029 1.86009 -0.43872 -2.04268 1.94168 -2.04312 1.94182 1.86012 -0.43812 -1.94226 0.43812 2.04290 -1.85990 2.04321 -1.94153 -1.86058 0.43787 -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 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00013 0.00015 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00000 0.00012 0.00011 0.00014 -0.00000 0.00011 -0.00003 -0.00002 -0.00000 0.00010 0.00042 -0.00037 -0.00032 0.00010 -0.00002 0.00051 -0.00017 0.00067 0.00003 -0.00089 -0.00039 0.00005 0.00026 -0.00039 0.00003 0.00003 -0.00004 -0.00012 -0.00003 0.00028 0.00002 0.00014 0.00010 0.00012 0.00015 -0.00016 -0.00010 0.00000 -0.00000 -0.00071 0.00074 0.00003 -0.00077 -0.00045 -0.00012 0.00020 0.00008 0.00042 -0.00074 -0.00040 -0.00011 0.00010 -0.00024 -0.00002 0.00032 -0.00017 -0.00009 -0.00058 0.00021 0.00024 0.00041 0.00044 -0.00001 -0.00000 0.00013 0.00015 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00000 0.00012 0.00011 0.00014 -0.00000 0.00011 -0.00003 -0.00002 -0.00000 0.00010 0.00042 -0.00037 -0.00032 0.00010 -0.00002 0.00051 -0.00017 0.00067 0.00003 -0.00089 -0.00039 0.00005 0.00026 -0.00039 0.00003 0.00003 -0.00004 -0.00012 -0.00003 0.00028 0.00002 0.00014 0.00010 0.00012 0.00015 -0.00016 -0.00010 0.00000 -0.00000 -0.00071 0.00074 0.00003 -0.00077 -0.00045 -0.00012 0.00020 0.00008 0.00042 -0.00074 -0.00040 -0.00011 0.00011 -0.00024 -0.00002 0.00032 -0.00017 -0.00009 -0.00058 0.00021 0.00024 0.00041 0.00044 1.86469 1.81624 3.23418 3.23402 1.81624 1.81624 1.81624 1.81624 1.86468 1.86469 1.81624 3.23418 3.23402 3.23411 1.86468 3.23411 1.86468 1.86468 1.85070 2.05834 2.08421 2.08399 2.05833 1.85067 1.85070 2.05834 2.08421 2.08399 1.85067 2.05833 2.08409 1.85069 2.05848 2.08409 1.85069 2.05848 3.14460 3.14847 3.14469 3.14469 3.15252 3.14860 3.11236 3.16934 3.17115 3.11204 3.11345 3.16984 2.04323 -1.94193 -1.85989 0.43814 1.94194 -0.43795 -2.04281 1.86049 1.86018 -0.43830 -2.04342 1.94129 -2.04323 1.94193 1.85989 -0.43814 -1.94194 0.43795 2.04281 -1.86049 2.04342 -1.94129 -1.86018 0.43830 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.001733 0.000534 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.100719e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 4 5 6 7 7 9 9 9 10 11 13 14 15 17 2 3 16 7 15 13 17 8 11 10 12 18 13 17 14 15 16 18 0.9868 0.9611 1.7114 1.7113 0.9611 0.9611 0.9611 0.9611 0.9868 0.9868 0.9611 1.7114 1.7113 1.7113 0.9867 1.7114 0.9868 0.9868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 3 2 2 8 10 10 12 5 5 10 4 4 14 6 6 11 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 16 16 8 11 11 12 18 18 10 14 14 14 16 16 11 18 18 106.0377 117.9285 119.3925 119.425 117.9516 106.0299 106.0385 117.9053 119.4263 119.3656 106.0335 117.9843 119.4318 106.0336 117.9276 119.4316 106.0347 117.9408 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 1 9 7 13 1 9 1 9 7 13 1 2 10 11 14 16 18 2 10 11 14 16 7 13 17 15 15 17 7 13 17 15 15 5 2 4 6 6 1 5 2 4 6 6 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 180.1746 -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 = 0.0 180.4014 180.1791 180.1614 180.6249 180.3936 178.3194 181.5824 181.6848 178.3159 178.3932 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 3 3 16 16 2 2 3 3 2 2 8 8 12 12 18 18 10 10 12 12 5 5 10 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 7 7 7 7 15 15 15 15 17 17 17 17 13 13 13 13 17 17 17 17 15 15 15 8 11 8 11 4 14 4 14 6 18 6 18 5 14 5 14 6 11 6 11 4 16 4 117.0688 -111.2233 -106.6062 25.1018 111.3088 -25.0667 -117.0377 106.5867 106.5756 -25.137 -117.037 111.2503 -117.0623 111.2582 106.5773 -25.1022 -111.2831 25.1026 117.0497 -106.5646 117.067 -111.2415 -106.6035 -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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 270.3227333727 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) -0.0111877928 0.000000 0.986758 0.000000 0.961113 1.556102 0.000000 3.090360 3.719917 3.741145 0.000000 5.105452 5.287569 5.562156 3.741662 0.000000 5.225760 4.427468 5.563083 6.704705 5.561418 0.000000 2.697801 1.711295 3.090334 5.105951 5.992584 3.284006 0.000000 3.283882 2.338451 3.741536 5.563211 6.702518 3.741403 0.961115 0.000000 5.364132 4.937517 5.994833 5.226634 3.283139 3.090370 4.635256 5.105795 0.000000 4.937346 4.682941 5.569337 4.428069 2.337834 3.719539 4.734172 5.287862 0.986759 0.000000 3.278497 2.342058 3.719870 5.288777 5.567466 2.338564 0.986759 1.556024 3.820820 4.054569 0.000000 5.995051 5.569715 6.704642 5.564337 3.740941 3.741577 5.225309 5.562794 0.961112 1.556109 4.427132 0.000000 4.634879 4.733986 5.224709 3.284061 0.961114 5.105171 5.361921 5.992946 2.697826 1.711315 4.935652 3.090440 0.000000 3.820646 4.054673 4.426675 2.338586 1.556053 5.288311 4.936026 5.568371 3.278956 2.342434 4.682113 3.720488 0.986750 0.000000 2.697894 3.278274 3.283610 0.961114 3.090358 5.994491 4.634974 5.225228 4.636252 3.821549 4.734640 5.106948 2.697860 1.711362 0.000000 1.711386 2.341885 2.338187 1.556062 3.719637 5.569526 3.820641 4.427086 4.735785 4.055821 4.055153 5.289542 3.278198 2.341855 0.986760 0.000000 4.635623 3.821110 5.106020 5.994903 5.223804 0.961112 2.697849 3.090227 2.697895 3.277948 1.711343 3.284049 4.634390 4.734460 5.363506 4.937257 0.000000 4.735467 4.055699 5.288963 5.570178 4.425888 1.556068 3.278422 3.719756 1.711393 2.341634 2.341981 2.338554 3.820259 4.055227 4.937552 4.683600 0.986756 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.4827,-.9998,.1706;-1.711,-1.5981,.0286;-2.927,-1.3222,.9595;-2.6094,1.874,-.9588;.3189,3.1947,.9597;2.6087,-1.8735,.9598;-.3753,-2.6492,-.171;-.3181,-3.1955,-.9597;2.483,.9999,-.1709;1.7111,1.598,-.0291;.5288,-2.2803,-.0288;2.9275,1.3224,-.9597;.3753,2.6489,.1706;-.529,2.2804,.0288;-2.1074,1.65,-.1704;-2.24,.6825,-.0287;2.1071,-1.6497,.1711;2.24,-.6824,.0289; 1.2645149 1.2637222 0.6455765 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= 1.06D-03 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= 207 207 207 207 207 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.842754988770 -458.842754989 1 4.573797679552e+02 -1.626485239189e+03 4.399511706655e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5491 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929618. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.16D-15 1.75D-09 XBig12= 2.54D+01 1.49D+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= 1.30D+00 2.01D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 9.35D-03 1.70D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 2.38D-05 1.10D-03. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 2.88D-08 2.58D-05. 27 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 1.62D-11 5.54D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 9.50D-15 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 300 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 56.464 -0.000 56.454 0.000 -0.002 45.151 61.047 0.000 61.037 0.001 -0.001 56.991 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1101.400S Fri Sep 30 02:09:45 2022 -19.12164 -19.12164 -19.12163 -19.12163 -19.12163 -19.12163 -1.02385 -1.01716 -1.01715 -1.00309 -1.00309 -0.99564 -0.53812 -0.53660 -0.53658 -0.53561 -0.53545 -0.53542 -0.44172 -0.42099 -0.42097 -0.37636 -0.37635 -0.35311 -0.32056 -0.32056 -0.31967 -0.31966 -0.31966 -0.31878 0.00459 0.03253 0.03253 0.06340 0.06340 0.07190 0.10493 0.11636 0.13049 0.13049 0.13342 0.15385 0.15385 0.16807 0.17889 0.17893 0.19180 0.19189 0.20102 0.22201 0.22205 0.23951 0.23956 0.24589 0.26959 0.26962 0.27982 0.27985 0.29605 0.30882 0.30887 0.31657 0.34510 0.35145 0.35148 0.36188 0.48575 0.49094 0.49097 0.50547 0.50549 0.52804 0.58704 0.60773 0.60795 0.60800 0.62408 0.62419 0.88165 0.93054 0.94177 0.94181 0.96998 0.97003 1.00628 1.00635 1.02885 1.03274 1.03278 1.05913 1.06107 1.07683 1.07689 1.09675 1.09680 1.14377 1.23815 1.26808 1.26812 1.28026 1.28777 1.30388 1.30392 1.31799 1.31803 1.33871 1.33879 1.35524 1.36854 1.42753 1.43112 1.43114 1.44019 1.44029 1.51729 1.58113 1.58114 1.61518 1.61521 1.62806 1.74232 1.74235 1.76814 1.76820 1.77994 1.79021 2.02639 2.02704 2.02707 2.03394 2.03397 2.04142 2.30862 2.30870 2.31244 2.31917 2.31930 2.32055 2.47676 2.47981 2.47988 2.48935 2.48945 2.49339 2.68121 2.70621 2.70625 2.71409 2.71411 2.71417 3.09865 3.11969 3.12648 3.12653 3.13154 3.13155 3.13705 3.14713 3.14723 3.18752 3.18763 3.19163 3.30685 3.30778 3.31386 3.31391 3.31697 3.31704 3.65092 3.69336 3.69341 3.73029 3.73032 3.75756 3.89126 3.89127 3.89132 3.90386 3.90389 3.90906 4.95705 4.96138 4.97336 4.97339 4.98068 4.98071 5.36393 5.37679 5.37686 5.40602 5.40607 5.42827 5.66804 5.66866 5.66874 5.66942 5.66947 5.66960 49.85097 49.87418 49.87419 49.91689 49.91691 49.92653 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 -0.717534 0.448847 0.268712 0.268742 0.268689 0.268741 -0.717560 0.268727 -0.717555 0.448808 0.448841 0.268747 -0.717549 0.448877 -0.717543 0.448776 -0.717562 0.448797 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.000025 0.000008 0.000001 0.000017 -0.000025 -0.000025 -0.00000 3.45139072e-04 -3.15760716e-05 4.57126422e-04 5.64635413e+01 -4.65384706e-04 5.64535337e+01 3.12394603e-04 -1.52056097e-03 4.51514689e+01 -1.5847 -0.0008 0.0006 0.0015 2.8656 4.1045 32.7449 32.8810 51.7166 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 32.7449 32.8810 51.7166 51.8101 57.4359 93.7878 166.2563 183.6148 210.2272 210.6784 225.9085 226.0299 274.3361 274.5424 310.3948 311.3780 311.4814 344.8062 432.3964 457.0691 457.5081 477.4145 487.0483 487.3196 833.0303 845.8479 846.5223 937.2821 937.8431 1020.0511 1638.1917 1650.3179 1650.4440 1681.9969 1682.1786 1702.4910 3287.9336 3371.6454 3371.7070 3434.7527 3434.7979 3455.0933 3887.1452 3887.2637 3887.3022 3887.8940 3887.9341 3888.6301 4.6780 4.6852 6.9009 6.9057 4.7693 8.0533 6.2770 1.0413 1.0597 1.0599 5.0531 5.0514 1.1541 1.1535 1.1527 5.4167 5.4048 5.5198 1.0477 1.0801 1.0802 1.0281 1.0779 1.0776 1.0705 1.0534 1.0533 1.0404 1.0404 1.0403 1.0842 1.0798 1.0798 1.0718 1.0718 1.0673 1.0662 1.0651 1.0651 1.0630 1.0630 1.0618 1.0664 1.0666 1.0666 1.0669 1.0669 1.0671 0.0030 0.0030 0.0109 0.0109 0.0093 0.0417 0.1022 0.0207 0.0276 0.0277 0.1519 0.1521 0.0512 0.0512 0.0654 0.3094 0.3090 0.3867 0.1154 0.1330 0.1332 0.1381 0.1507 0.1508 0.4377 0.4440 0.4447 0.5385 0.5391 0.6378 1.7144 1.7328 1.7330 1.7866 1.7869 1.8227 6.7908 7.1337 7.1340 7.3890 7.3892 7.4681 9.4936 9.4956 9.4957 9.5019 9.5021 9.5073 0.5981 0.5799 0.0000 0.0000 0.0000 3.3618 0.0000 76.4432 0.0002 0.0001 25.5713 25.5362 388.9894 389.1439 0.0006 0.0000 0.0000 4.5880 0.0000 37.8595 37.6975 39.4758 0.0001 0.0001 395.7736 0.0002 0.0001 239.2097 239.0302 0.0001 126.5150 0.0000 0.0000 96.1645 96.1849 0.0001 0.0000 3007.6573 3008.8360 0.0013 0.0012 177.0719 195.3401 0.5977 0.7613 98.6355 98.7021 0.0303 -0.03 0.02 -0.16 -0.01 0.01 0.00 -0.15 0.08 -0.21 0.15 0.04 -0.19 -0.03 -0.21 0.39 0.15 0.04 -0.19 -0.00 -0.04 0.28 -0.03 -0.21 0.39 -0.03 0.02 -0.16 -0.01 0.01 0.00 0.00 -0.00 0.15 -0.15 0.08 -0.21 -0.00 -0.04 0.28 0.00 -0.00 0.15 0.03 0.02 -0.12 0.01 0.02 -0.15 0.03 0.02 -0.12 0.01 0.02 -0.15 -0.02 -0.03 -0.23 0.01 -0.01 -0.18 -0.13 -0.13 -0.33 -0.10 0.17 0.35 0.15 -0.01 -0.01 -0.10 0.17 0.35 0.04 -0.00 -0.03 0.15 -0.01 -0.01 -0.02 -0.03 -0.23 0.01 -0.01 -0.18 0.02 0.00 0.09 -0.13 -0.13 -0.33 0.04 -0.00 -0.03 0.02 0.00 0.09 -0.02 0.03 0.26 0.00 0.01 0.09 -0.02 0.03 0.26 0.00 0.01 0.09 0.13 0.16 -0.01 0.16 0.21 -0.01 0.13 0.12 -0.03 -0.23 0.17 -0.05 -0.07 -0.11 -0.02 0.23 -0.17 0.05 0.13 0.14 0.01 0.07 0.11 0.02 -0.13 -0.16 0.01 -0.16 -0.21 0.01 0.18 -0.01 0.04 -0.13 -0.12 0.03 -0.13 -0.14 -0.01 -0.18 0.01 -0.04 -0.27 0.21 -0.01 -0.16 0.19 -0.04 0.27 -0.21 0.01 0.16 -0.19 0.04 -0.29 -0.05 0.01 -0.19 0.07 0.05 -0.23 -0.06 0.04 -0.06 -0.04 -0.01 0.00 -0.26 -0.04 0.06 0.04 0.01 -0.02 0.31 0.01 -0.00 0.26 0.04 0.29 0.05 -0.01 0.19 -0.07 -0.05 -0.01 0.28 0.03 0.23 0.06 -0.04 0.02 -0.31 -0.01 0.01 -0.28 -0.03 -0.09 -0.09 -0.00 -0.21 -0.07 0.02 0.09 0.09 0.00 0.21 0.07 -0.02 0.06 0.03 0.20 0.02 0.01 0.06 0.19 0.05 0.28 0.14 -0.14 -0.28 -0.05 -0.19 0.28 -0.14 0.14 0.28 0.01 0.06 -0.20 0.05 0.19 -0.29 -0.06 -0.03 -0.20 -0.02 -0.01 -0.06 -0.00 0.02 -0.06 -0.19 -0.05 -0.28 -0.01 -0.06 0.20 0.00 -0.02 0.06 0.05 -0.03 -0.20 0.02 -0.01 -0.06 -0.05 0.03 0.20 -0.02 0.01 0.06 -0.26 -0.11 -0.00 -0.15 0.01 0.06 -0.22 -0.11 0.02 0.21 -0.14 0.02 0.02 0.25 0.02 0.21 -0.14 0.02 0.03 0.28 -0.00 0.02 0.25 0.02 -0.26 -0.11 -0.00 -0.15 0.01 0.06 0.08 0.13 0.06 -0.22 -0.11 0.02 0.03 0.28 -0.00 0.08 0.13 0.06 0.22 -0.17 -0.00 0.07 -0.14 0.06 0.22 -0.17 -0.00 0.07 -0.14 0.06 -0.21 -0.09 0.07 -0.23 -0.08 0.03 -0.16 -0.11 0.09 -0.18 0.09 -0.09 -0.01 0.19 0.10 0.18 -0.08 0.09 -0.03 -0.23 -0.07 0.01 -0.20 -0.09 0.21 0.09 -0.07 0.23 0.08 -0.03 -0.05 -0.24 -0.03 0.16 0.11 -0.09 0.03 0.23 0.07 0.05 0.24 0.03 -0.18 0.14 -0.07 -0.18 0.16 -0.03 0.18 -0.14 0.07 0.18 -0.16 0.03 0.02 0.01 0.01 0.02 -0.01 0.10 -0.28 -0.16 -0.23 0.28 -0.16 -0.23 0.00 0.32 -0.23 0.28 -0.16 -0.23 -0.00 -0.02 0.01 0.00 0.32 -0.23 0.02 0.01 0.01 0.02 -0.01 0.10 -0.02 -0.02 0.10 -0.28 -0.16 -0.23 -0.00 -0.02 0.01 -0.02 -0.02 0.10 -0.01 0.01 0.01 -0.00 0.02 0.10 -0.01 0.01 0.01 -0.00 0.02 0.10 -0.01 0.00 -0.00 -0.03 0.01 -0.09 0.15 0.05 0.10 0.29 -0.11 -0.20 -0.02 0.45 -0.31 -0.29 0.11 0.20 0.01 0.02 -0.02 0.02 -0.45 0.31 0.01 -0.00 0.00 0.03 -0.01 0.09 0.03 0.02 -0.13 -0.15 -0.05 -0.11 -0.01 -0.02 0.02 -0.03 -0.02 0.13 -0.01 0.01 0.02 0.01 0.01 0.03 0.01 -0.01 -0.02 -0.01 -0.01 -0.03 -0.02 -0.00 -0.02 -0.02 0.02 -0.09 0.36 0.25 0.29 -0.30 0.18 0.24 -0.05 0.09 -0.06 0.30 -0.18 -0.24 -0.00 0.00 -0.01 0.05 -0.09 0.06 0.02 0.00 0.02 0.02 -0.02 0.09 -0.01 -0.01 0.03 -0.36 -0.25 -0.29 0.00 -0.00 0.01 0.01 0.01 -0.03 0.01 -0.02 -0.02 0.00 -0.04 -0.13 -0.01 0.02 0.02 -0.00 0.04 0.13 0.04 0.20 -0.05 -0.03 0.10 -0.03 0.06 0.36 0.03 0.20 -0.06 0.06 -0.24 0.03 -0.10 0.20 -0.06 0.06 -0.19 -0.07 -0.02 -0.24 0.03 -0.10 0.04 0.20 -0.05 -0.03 0.10 -0.03 -0.17 -0.17 0.02 0.06 0.36 0.03 -0.19 -0.07 -0.02 -0.17 -0.17 0.03 0.15 -0.14 0.07 0.13 -0.16 0.00 0.15 -0.14 0.07 0.13 -0.16 0.00 0.20 -0.04 -0.05 0.25 -0.01 0.01 0.14 -0.05 -0.09 -0.28 -0.18 0.08 -0.19 0.26 0.02 -0.28 -0.18 0.08 -0.06 0.20 0.07 -0.19 0.25 0.02 0.20 -0.04 -0.05 0.25 -0.01 0.01 -0.02 0.13 0.02 0.14 -0.05 -0.09 -0.06 0.20 0.07 -0.02 0.13 0.02 -0.13 -0.15 -0.01 -0.00 -0.18 -0.03 -0.13 -0.15 -0.01 -0.00 -0.18 -0.03 -0.01 -0.01 -0.00 0.01 0.00 0.09 -0.03 0.08 0.02 -0.34 0.19 0.26 -0.09 0.40 -0.28 -0.34 0.19 0.26 0.01 -0.04 0.03 -0.09 0.40 -0.28 -0.01 -0.01 -0.00 0.01 0.00 0.09 0.00 0.01 -0.01 -0.03 0.08 0.02 0.01 -0.04 0.03 0.00 0.01 -0.01 0.03 0.00 -0.03 -0.00 -0.00 -0.09 0.03 0.00 -0.03 -0.00 -0.00 -0.09 -0.02 -0.03 -0.04 0.01 0.00 -0.05 0.37 0.28 0.31 0.26 -0.03 -0.17 0.04 0.22 -0.14 0.26 -0.03 -0.17 0.01 -0.00 0.01 0.04 0.22 -0.14 -0.02 -0.03 -0.04 0.01 0.00 -0.04 -0.00 -0.01 0.10 0.37 0.28 0.31 0.01 -0.00 0.01 -0.00 -0.01 0.10 -0.03 0.01 0.02 0.01 -0.01 -0.06 -0.03 0.01 0.02 0.01 -0.01 -0.06 -0.02 -0.02 -0.03 0.01 -0.00 0.06 0.20 0.28 0.21 0.34 -0.04 -0.21 0.13 -0.31 0.21 -0.34 0.04 0.21 0.01 -0.02 0.03 -0.13 0.31 -0.21 0.02 0.02 0.03 -0.01 0.00 -0.06 0.02 0.01 -0.06 -0.20 -0.28 -0.21 -0.01 0.02 -0.03 -0.02 -0.01 0.06 -0.02 0.00 0.03 0.00 -0.02 -0.06 0.02 -0.00 -0.03 -0.00 0.02 0.06 -0.08 0.28 0.00 -0.17 0.17 0.03 -0.24 0.30 -0.08 -0.04 -0.24 0.01 -0.17 0.06 0.06 0.04 0.24 -0.01 0.09 -0.11 -0.03 0.17 -0.06 -0.06 0.08 -0.28 -0.00 0.17 -0.17 -0.03 0.04 -0.01 -0.02 0.24 -0.30 0.08 -0.09 0.11 0.03 -0.04 0.01 0.02 -0.05 -0.19 0.03 -0.04 -0.20 0.06 0.05 0.19 -0.03 0.04 0.20 -0.06 0.11 -0.01 -0.03 0.08 -0.05 -0.04 0.10 0.03 -0.02 -0.14 -0.28 -0.10 0.36 0.06 -0.03 0.14 0.28 0.10 -0.27 0.01 -0.01 -0.36 -0.06 0.03 -0.11 0.01 0.03 -0.08 0.05 0.04 -0.24 -0.07 -0.05 -0.10 -0.03 0.02 0.27 -0.01 0.01 0.24 0.07 0.06 -0.20 -0.13 -0.01 -0.06 -0.15 -0.00 0.20 0.13 0.01 0.06 0.15 -0.00 -0.08 0.21 -0.00 -0.09 0.20 0.03 -0.13 0.23 -0.02 -0.13 -0.23 -0.02 0.26 0.00 -0.02 -0.13 -0.23 -0.02 0.22 -0.03 -0.00 0.26 0.00 -0.02 -0.08 0.21 -0.00 -0.09 0.20 0.03 0.21 -0.02 0.03 -0.13 0.23 -0.02 0.22 -0.03 -0.00 0.21 -0.02 0.03 -0.14 -0.18 -0.00 -0.12 -0.18 0.03 -0.14 -0.18 -0.00 -0.12 -0.18 0.03 -0.02 0.01 -0.01 -0.01 0.08 -0.26 0.24 -0.18 0.06 -0.04 -0.30 -0.06 -0.27 -0.12 0.06 0.04 0.30 0.06 -0.02 -0.01 0.01 0.27 0.12 -0.06 0.01 -0.01 0.01 0.01 -0.08 0.26 -0.07 0.03 0.26 -0.24 0.18 -0.06 0.02 0.01 -0.01 0.07 -0.03 -0.26 0.00 0.02 0.01 0.06 0.05 0.26 -0.00 -0.02 -0.01 -0.06 -0.05 -0.26 0.01 -0.02 -0.01 0.00 -0.12 0.34 -0.23 0.33 0.00 0.09 0.05 -0.04 -0.31 -0.09 0.03 0.09 0.05 -0.04 0.02 0.01 -0.01 -0.31 -0.09 0.03 0.01 -0.02 -0.01 0.00 -0.12 0.34 0.11 -0.12 -0.22 -0.23 0.33 0.00 0.02 0.01 -0.01 0.11 -0.12 -0.22 -0.01 0.01 0.02 0.06 -0.03 -0.12 -0.01 0.01 0.02 0.06 -0.03 -0.12 0.02 -0.00 0.02 -0.06 -0.11 0.05 -0.14 0.07 -0.04 0.14 0.39 0.02 0.28 -0.01 0.02 0.15 0.39 0.02 -0.01 0.01 -0.02 0.28 -0.01 0.02 0.02 -0.00 0.02 -0.06 -0.11 0.05 -0.05 -0.01 0.26 -0.14 0.07 -0.04 -0.01 0.01 -0.02 -0.05 -0.01 0.26 -0.01 -0.03 -0.00 -0.15 -0.05 -0.32 -0.01 -0.03 -0.00 -0.15 -0.05 -0.32 0.01 -0.01 -0.01 -0.15 -0.24 0.07 -0.13 0.25 0.02 -0.15 -0.24 0.02 0.29 -0.01 0.02 -0.15 -0.24 0.02 -0.01 -0.00 -0.01 0.29 -0.01 0.02 0.01 -0.01 -0.01 -0.15 -0.24 0.07 -0.13 0.25 0.07 -0.13 0.25 0.02 -0.01 -0.00 -0.01 -0.13 0.25 0.07 0.00 0.01 -0.01 0.28 -0.01 0.07 0.00 0.01 -0.01 0.28 -0.01 0.07 -0.02 0.02 0.00 0.15 0.28 -0.16 0.20 -0.33 -0.01 -0.01 0.07 0.02 0.33 -0.03 0.03 0.01 -0.07 -0.02 0.02 -0.01 0.02 -0.33 0.03 -0.03 0.02 -0.02 -0.00 -0.15 -0.28 0.16 0.10 -0.11 -0.22 -0.21 0.33 0.01 -0.02 0.01 -0.02 -0.10 0.11 0.22 0.01 -0.02 -0.02 -0.17 0.02 0.06 -0.01 0.02 0.02 0.17 -0.02 -0.06 0.01 0.01 0.02 -0.03 -0.00 -0.16 0.04 -0.16 -0.03 0.22 0.36 -0.03 -0.26 -0.03 0.01 -0.22 -0.36 0.03 -0.02 -0.02 0.01 0.26 0.03 -0.01 -0.01 -0.01 -0.02 0.03 0.00 0.16 -0.14 0.25 0.06 -0.05 0.16 0.03 0.02 0.02 -0.01 0.14 -0.25 -0.06 -0.01 -0.02 0.01 -0.27 -0.02 -0.22 0.01 0.02 -0.01 0.27 0.02 0.22 0.00 -0.02 -0.02 0.19 0.16 0.28 -0.02 0.15 0.04 -0.12 -0.10 0.04 0.14 -0.06 0.04 -0.12 -0.10 0.04 -0.02 0.01 -0.02 0.14 -0.06 0.04 0.00 -0.02 -0.02 0.19 0.16 0.28 0.04 -0.24 0.28 -0.02 0.15 0.04 -0.02 0.01 -0.02 0.04 -0.25 0.28 0.01 0.01 -0.02 -0.23 0.09 0.28 0.01 0.01 -0.02 -0.23 0.09 0.28 -0.01 -0.01 -0.01 0.26 0.28 0.27 0.00 0.00 0.01 0.11 0.08 -0.03 -0.13 0.06 -0.03 -0.11 -0.08 0.03 -0.02 0.01 -0.02 0.13 -0.06 0.03 0.01 0.01 0.01 -0.26 -0.28 -0.27 0.06 -0.33 0.34 -0.00 -0.00 -0.01 0.02 -0.01 0.02 -0.06 0.33 -0.34 0.00 -0.01 0.02 -0.06 -0.02 -0.07 -0.00 0.01 -0.02 0.06 0.02 0.07 0.01 -0.01 -0.02 0.14 0.09 0.24 -0.02 0.16 0.04 -0.07 -0.05 0.02 -0.08 0.03 -0.01 0.07 0.05 -0.02 -0.00 -0.01 -0.01 0.08 -0.03 0.01 -0.01 0.01 0.02 -0.14 -0.09 -0.24 -0.10 0.24 -0.11 0.02 -0.16 -0.04 0.00 0.01 0.01 0.10 -0.24 0.11 0.02 0.00 -0.02 -0.40 0.11 0.35 -0.02 -0.00 0.02 0.40 -0.12 -0.35 -0.01 -0.01 -0.01 0.24 0.25 0.24 0.01 -0.00 0.01 0.09 0.07 -0.02 0.12 -0.03 0.01 0.09 0.07 -0.02 -0.01 -0.02 -0.00 0.12 -0.03 0.01 -0.01 -0.01 -0.01 0.24 0.25 0.24 -0.16 0.44 -0.25 0.01 -0.00 0.01 -0.01 -0.02 -0.00 -0.16 0.44 -0.25 0.00 -0.02 0.01 -0.12 -0.00 0.00 0.00 -0.02 0.01 -0.12 -0.00 0.00 -0.02 -0.00 0.01 0.21 0.27 0.14 0.03 -0.13 -0.02 -0.04 -0.06 0.00 0.06 -0.03 0.01 -0.04 -0.06 0.00 -0.01 -0.00 -0.01 0.06 -0.03 0.01 -0.02 -0.00 0.01 0.21 0.27 0.14 0.02 -0.13 0.14 0.03 -0.13 -0.02 -0.01 -0.00 -0.01 0.02 -0.13 0.14 -0.02 0.01 0.00 0.46 -0.10 -0.28 -0.02 0.01 0.00 0.46 -0.10 -0.28 -0.02 -0.00 -0.00 0.22 0.27 0.19 0.04 -0.10 -0.00 -0.06 -0.08 0.00 -0.10 0.01 -0.00 0.06 0.08 -0.00 -0.01 -0.02 0.00 0.10 -0.01 0.00 0.02 0.00 0.00 -0.22 -0.27 -0.19 -0.12 0.33 -0.19 -0.04 0.10 0.00 0.01 0.02 -0.00 0.12 -0.33 0.19 -0.01 0.02 0.00 0.34 -0.06 -0.19 0.01 -0.02 -0.00 -0.34 0.06 0.19 -0.01 0.02 -0.02 -0.08 -0.17 0.26 0.17 -0.18 0.02 0.07 0.24 0.02 -0.24 -0.06 0.02 0.07 0.24 0.02 0.02 -0.01 -0.02 -0.24 -0.06 0.02 -0.01 0.02 -0.02 -0.08 -0.17 0.26 -0.11 0.15 0.26 0.17 -0.18 0.02 0.02 -0.01 -0.02 -0.11 0.15 0.26 -0.02 -0.02 -0.02 0.19 0.02 0.26 -0.02 -0.02 -0.02 0.19 0.02 0.26 -0.01 0.03 -0.02 -0.12 -0.24 0.37 0.24 -0.26 0.02 0.06 0.18 0.01 0.16 0.04 -0.01 -0.06 -0.18 -0.01 0.01 -0.00 -0.01 -0.16 -0.04 0.01 0.01 -0.03 0.02 0.12 0.24 -0.37 -0.07 0.11 0.18 -0.24 0.26 -0.02 -0.01 0.00 0.01 0.07 -0.11 -0.18 -0.01 -0.01 -0.01 0.14 0.01 0.18 0.01 0.01 0.01 -0.14 -0.01 -0.18 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.02 0.00 0.09 0.28 0.02 -0.31 -0.06 0.02 -0.09 -0.28 -0.02 -0.03 0.01 0.02 0.31 0.06 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.00 0.13 -0.20 -0.32 0.01 -0.02 -0.00 0.03 -0.01 -0.02 -0.13 0.20 0.32 -0.02 -0.02 -0.02 0.23 0.01 0.32 0.02 0.02 0.02 -0.23 -0.01 -0.32 -0.00 0.03 -0.02 -0.13 -0.24 0.35 0.23 -0.25 0.02 -0.03 -0.10 -0.01 0.24 0.04 -0.01 -0.03 -0.10 -0.01 -0.02 0.01 0.01 0.24 0.04 -0.01 -0.00 0.03 -0.02 -0.13 -0.24 0.35 0.10 -0.16 -0.24 0.23 -0.25 0.02 -0.02 0.01 0.01 0.10 -0.16 -0.24 0.01 0.01 0.01 -0.09 0.00 -0.12 0.01 0.01 0.01 -0.09 0.00 -0.12 0.00 -0.01 0.00 0.02 0.05 -0.07 -0.05 0.06 -0.00 0.11 0.32 0.02 0.25 0.05 -0.02 0.11 0.32 0.02 -0.02 0.01 0.02 0.25 0.05 -0.02 0.00 -0.01 0.00 0.02 0.05 -0.07 0.10 -0.18 -0.27 -0.05 0.06 -0.00 -0.02 0.01 0.02 0.10 -0.18 -0.27 -0.02 -0.02 -0.02 0.27 0.01 0.34 -0.02 -0.02 -0.02 0.27 0.01 0.34 0.00 -0.02 0.01 0.10 0.18 -0.25 -0.16 0.18 -0.01 0.08 0.23 0.01 0.24 0.05 -0.01 -0.08 -0.23 -0.01 0.02 -0.01 -0.01 -0.24 -0.05 0.01 -0.00 0.02 -0.01 -0.10 -0.18 0.25 -0.10 0.18 0.25 0.16 -0.18 0.01 -0.02 0.01 0.01 0.10 -0.18 -0.25 -0.02 -0.01 -0.01 0.21 -0.00 0.25 0.02 0.01 0.01 -0.21 0.00 -0.25 0.02 -0.02 -0.00 -0.32 0.25 0.06 0.02 0.01 -0.03 0.02 -0.01 0.03 -0.00 -0.02 -0.03 -0.02 0.01 -0.03 0.02 0.01 0.00 0.00 0.02 0.03 -0.02 0.02 0.00 0.32 -0.25 -0.06 -0.37 -0.15 -0.06 -0.02 -0.01 0.03 -0.02 -0.01 -0.00 0.37 0.15 0.06 -0.00 -0.03 0.00 0.05 0.40 -0.06 0.00 0.03 -0.00 -0.05 -0.40 0.06 0.02 -0.02 -0.00 -0.39 0.30 0.08 0.03 0.02 -0.04 0.02 -0.02 0.03 -0.01 0.01 0.01 0.02 -0.02 0.03 0.00 0.00 -0.00 -0.01 0.01 0.01 0.02 -0.02 -0.00 -0.39 0.30 0.08 -0.01 0.00 0.00 0.03 0.02 -0.04 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.03 0.00 0.06 0.48 -0.08 -0.01 -0.03 0.00 0.06 0.48 -0.08 -0.01 0.01 0.00 0.22 -0.16 -0.05 -0.01 0.00 0.01 0.02 -0.01 0.03 -0.00 -0.03 -0.04 0.02 -0.01 0.03 -0.03 -0.01 -0.00 -0.00 -0.03 -0.04 -0.01 0.01 0.00 0.22 -0.16 -0.05 0.52 0.22 0.09 -0.01 0.00 0.01 -0.03 -0.01 -0.00 0.52 0.22 0.09 -0.00 -0.02 0.00 0.04 0.29 -0.05 -0.00 -0.02 0.00 0.04 0.29 -0.05 0.01 -0.01 -0.00 -0.19 0.13 0.04 0.01 -0.01 -0.01 -0.02 0.02 -0.04 -0.00 -0.02 -0.03 0.02 -0.02 0.04 0.02 0.01 0.00 0.00 0.02 0.03 -0.01 0.01 0.00 0.19 -0.13 -0.04 -0.31 -0.13 -0.06 -0.01 0.01 0.01 -0.02 -0.01 -0.00 0.31 0.13 0.06 0.01 0.03 -0.00 -0.07 -0.56 0.10 -0.01 -0.03 0.00 0.07 0.56 -0.10 -0.02 0.02 0.00 0.41 -0.31 -0.09 -0.03 -0.01 0.04 0.01 -0.00 0.01 -0.01 -0.02 -0.03 -0.01 0.00 -0.01 0.03 0.01 0.00 0.01 0.02 0.03 0.02 -0.02 -0.00 -0.41 0.31 0.09 -0.42 -0.18 -0.08 0.03 0.01 -0.04 -0.03 -0.01 -0.00 0.42 0.18 0.08 -0.00 -0.00 -0.00 0.01 0.06 -0.01 0.00 0.00 0.00 -0.01 -0.06 0.01 -0.02 0.02 0.00 0.32 -0.24 -0.07 -0.02 -0.00 0.03 0.01 -0.02 0.03 0.01 0.02 0.03 0.01 -0.02 0.03 0.02 0.01 0.00 0.01 0.02 0.03 -0.02 0.02 0.00 0.32 -0.24 -0.07 -0.37 -0.16 -0.07 -0.02 -0.00 0.03 0.02 0.01 0.00 -0.37 -0.16 -0.07 -0.00 -0.02 0.00 0.05 0.40 -0.07 -0.00 -0.02 0.00 0.05 0.40 -0.07 0.02 0.01 -0.02 -0.02 0.03 -0.01 -0.22 -0.15 0.38 0.22 -0.11 0.34 -0.01 0.23 0.33 0.18 -0.09 0.29 -0.00 -0.02 -0.02 -0.02 0.25 0.35 0.01 0.01 -0.02 -0.02 0.02 -0.01 0.03 0.01 -0.01 -0.18 -0.12 0.30 -0.00 -0.01 -0.02 0.03 0.01 -0.01 -0.01 0.01 -0.02 -0.01 -0.03 -0.01 -0.01 0.01 -0.02 -0.01 -0.02 -0.00 -0.02 -0.01 0.02 0.02 -0.02 0.01 0.23 0.15 -0.38 0.02 -0.01 0.03 -0.02 0.30 0.43 0.00 -0.00 0.01 0.00 0.02 0.02 0.02 -0.28 -0.39 0.02 0.01 -0.03 -0.02 0.03 -0.01 -0.04 -0.01 0.00 -0.24 -0.16 0.41 -0.00 -0.02 -0.03 0.04 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.00 0.01 0.02 -0.02 0.00 0.14 0.09 -0.23 -0.28 0.14 -0.45 0.01 -0.14 -0.20 0.30 -0.15 0.47 -0.00 -0.01 -0.02 -0.01 0.18 0.26 0.01 0.01 -0.02 -0.02 0.02 -0.00 0.02 0.00 -0.01 -0.16 -0.11 0.27 0.00 0.01 0.01 -0.01 -0.00 0.01 0.02 -0.01 0.03 0.01 0.04 0.01 -0.02 0.01 -0.03 -0.01 -0.04 -0.01 -0.02 -0.01 0.03 0.03 -0.03 0.00 0.24 0.16 -0.40 -0.00 0.00 -0.00 -0.02 0.29 0.41 -0.01 0.01 -0.02 -0.00 -0.02 -0.03 -0.02 0.29 0.41 -0.02 -0.01 0.03 0.03 -0.03 0.00 0.03 0.01 -0.01 0.24 0.16 -0.40 -0.00 -0.02 -0.03 0.03 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.01 0.14 0.09 -0.24 0.30 -0.15 0.48 0.01 -0.16 -0.23 0.31 -0.15 0.48 0.00 0.01 0.01 0.01 -0.14 -0.20 -0.01 -0.00 0.01 0.01 -0.01 0.01 -0.03 -0.01 -0.00 0.13 0.09 -0.22 0.00 0.01 0.01 -0.03 -0.01 0.00 -0.02 0.01 -0.03 -0.01 -0.04 -0.01 -0.02 0.01 -0.03 -0.01 -0.04 -0.01 0.01 0.01 -0.02 -0.02 0.02 -0.00 -0.19 -0.13 0.32 -0.21 0.10 -0.33 -0.01 0.23 0.33 0.22 -0.11 0.35 0.00 0.01 0.02 0.01 -0.23 -0.33 -0.01 -0.01 0.02 0.02 -0.02 0.00 -0.03 -0.01 0.00 0.20 0.13 -0.33 -0.00 -0.02 -0.02 0.03 0.01 -0.00 0.01 -0.01 0.02 0.01 0.03 0.00 -0.01 0.01 -0.02 -0.01 -0.03 -0.00 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 1427.22021 1428.11542 2795.54969 0.99999 -0.00506 -0.0 0.00506 0.99999 -0.0 0.0 0.0 1.0 asymmetric 1 0.06069 0.06065 0.03098 1.26451 1.26372 0.64558 390443.7 47.11 47.31 74.41 74.54 82.64 134.94 239.21 264.18 302.47 303.12 325.03 325.21 394.71 395.01 446.59 448.00 448.15 496.10 622.12 657.62 658.25 686.89 700.75 701.14 1198.54 1216.99 1217.96 1348.54 1349.35 1467.63 2356.99 2374.44 2374.62 2420.02 2420.28 2449.50 4730.60 4851.05 4851.13 4941.84 4941.91 4971.11 5592.73 5592.91 5592.96 5593.81 5593.87 5594.87 0.148712 0.164190 0.165134 0.105529 -458.694043 -458.678565 -458.677621 -458.737226 103.030 49.998 125.448 0.000 0.000 0.000 0.889 2.981 39.949 0.889 2.981 30.123 101.253 44.036 55.376 1 0.594 1.983 5.656 2 0.594 1.983 5.648 3 0.596 1.977 4.751 4 0.596 1.977 4.747 5 0.596 1.975 4.543 6 0.603 1.954 3.579 7 0.624 1.884 2.477 8 0.631 1.862 2.291 9 0.642 1.825 2.042 10 0.643 1.825 2.038 11 0.650 1.802 1.911 12 0.650 1.801 1.910 13 0.677 1.721 1.569 14 0.677 1.720 1.567 15 0.699 1.654 1.360 16 0.700 1.652 1.355 17 0.700 1.652 1.354 18 0.723 1.586 1.190 19 0.793 1.400 0.851 20 0.815 1.345 0.775 21 0.816 1.344 0.773 22 0.834 1.300 0.717 23 0.843 1.279 0.691 24 0.843 1.278 0.691 0.288349e-48 -48.540082 -111.767668 0.728941e+20 19.862692 45.735539 0.764259e-62 -62.116760 -143.029125 1 0.632188e+01 0.800846 1.844017 2 0.629565e+01 0.799040 1.839859 3 0.399655e+01 0.601685 1.385432 4 0.398929e+01 0.600896 1.383614 5 0.359641e+01 0.555869 1.279935 6 0.219076e+01 0.340595 0.784248 7 0.121360e+01 0.084077 0.193595 8 0.109249e+01 0.038418 0.088461 9 0.944682e+00 -0.024714 -0.056906 10 0.942489e+00 -0.025724 -0.059231 11 0.873398e+00 -0.058788 -0.135364 12 0.872883e+00 -0.059044 -0.135954 13 0.702902e+00 -0.153105 -0.352538 14 0.702299e+00 -0.153478 -0.353396 15 0.609061e+00 -0.215339 -0.495837 16 0.606790e+00 -0.216961 -0.499572 17 0.606552e+00 -0.217132 -0.499964 18 0.536876e+00 -0.270126 -0.621989 19 0.402206e+00 -0.395552 -0.910792 20 0.373028e+00 -0.428259 -0.986103 21 0.372535e+00 -0.428833 -0.987424 22 0.351093e+00 -0.454578 -1.046705 23 0.341305e+00 -0.466857 -1.074977 24 0.341035e+00 -0.467201 -1.075770 0.193203e+07 6.286014 14.474082 1 0.684162e+01 0.835159 1.923025 2 0.681547e+01 0.833496 1.919195 3 0.452771e+01 0.655878 1.510215 4 0.452051e+01 0.655187 1.508624 5 0.413100e+01 0.616055 1.418519 6 0.274709e+01 0.438873 1.010543 7 0.181257e+01 0.258294 0.594745 8 0.170147e+01 0.230825 0.531495 9 0.156884e+01 0.195579 0.450338 10 0.156690e+01 0.195042 0.449102 11 0.150639e+01 0.177938 0.409717 12 0.150594e+01 0.177809 0.409421 13 0.136260e+01 0.134367 0.309391 14 0.136210e+01 0.134210 0.309031 15 0.128801e+01 0.109918 0.253096 16 0.128625e+01 0.109327 0.251734 17 0.128607e+01 0.109265 0.251591 18 0.123365e+01 0.091190 0.209973 19 0.114169e+01 0.057549 0.132512 20 0.112382e+01 0.050696 0.116732 21 0.112352e+01 0.050582 0.116470 22 0.111096e+01 0.045696 0.105220 23 0.110538e+01 0.043513 0.100193 24 0.110523e+01 0.043453 0.100055 0.100000e+01 0.000000 0.000000 0.441542e+08 7.644972 17.603198 0.854489e+06 5.931706 13.658259 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0009 -0.0001 0.0012 0.0015 -36.4475 -36.4527 -33.7242 -0.0029 -0.0018 -0.0010 -0.9061 -0.9112 1.8173 -0.0029 -0.0018 -0.0010 -0.0056 -0.0238 0.0061 0.0071 0.0201 -0.0046 0.0108 -0.0040 -0.0050 0.0067 -859.4467 -859.0421 -49.4228 -0.0792 -25.4923 -0.0044 81.8355 -0.0064 0.0068 -286.3812 -118.9712 -118.8871 -81.9331 25.4803 0.0106 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.842755 5.807E-10 6.569E-6 0.1487121 0.1641895 -458.6785654 -458.6776213 -458.7372257 -0.1866437,-0.0977861,0.2844298,0.5342046,0.68323,0.7445185 C01 [X(H12O6)] 0.000042 -0.0002074 -0.0005332 -0.7203658 0.0142836 0.1402505 0.012022 -0.9161717 0.1906852 0.1813088 0.1776579 -0.6920083 0.4701776 0.2526193 -0.2741282 0.2389546 0.561697 -0.2520451 -0.2590822 -0.2290317 0.4987783 0.2554405 -0.0169167 -0.0561393 0.0037385 0.2965626 0.0375552 -0.1038519 0.029989 0.2459632 0.3012744 0.0405691 0.0144057 0.0436928 0.2734723 -0.0948864 -0.0039607 -0.0457206 0.2232269 0.2561998 -0.1030936 0.0162708 -0.052518 0.2356787 -0.028566 0.0245389 -0.0171801 0.3060653 0.3012656 0.0405716 0.014349 0.0436572 0.2734277 -0.09492 -0.0040094 -0.0457689 0.2232807 -0.8166032 0.152588 0.2059796 0.1114389 -0.6854911 0.0772452 0.2162197 0.085201 -0.8263966 0.2562073 -0.1031586 0.0163944 -0.0525318 0.2356543 -0.0284388 0.024631 -0.0169918 0.3060898 -0.720523 0.0142932 0.1402174 0.0119852 -0.915984 0.1905784 0.1813318 0.1775923 -0.6920982 0.4702643 0.2526228 -0.274213 0.238974 0.5615825 -0.2519868 -0.2591858 -0.2289905 0.4988333 0.6806261 -0.2617551 -0.2576735 -0.2783 0.3737196 0.1548491 -0.2797827 0.1414568 0.4761833 0.2554177 -0.0168868 -0.0561266 0.0037993 0.2965588 0.0375895 -0.1038668 0.0300307 0.2460013 -0.8167801 0.1524619 0.2062533 0.1113638 -0.6853089 0.0774318 0.2164669 0.0854237 -0.8264247 0.6808808 -0.2616353 -0.2577958 -0.278196 0.3735123 0.1547193 -0.2798949 0.1412962 0.4761896 -0.9017578 0.1756532 0.0308797 0.1573107 -0.783185 0.1912306 0.027582 0.1522731 -0.6436574 0.4748853 -0.2539479 0.1800546 -0.2363751 0.643828 -0.2761502 0.1969231 -0.2947582 0.4118468 -0.9017542 0.1757603 0.0308592 0.1573959 -0.7830415 0.1911792 0.0276053 0.1522165 -0.6437564 0.4751447 -0.2540292 0.1801621 -0.2364121 0.6434885 -0.2760701 0.1970269 -0.2946954 0.4118833 53.7396312|-2.9652755|53.2198041|-3.8189817|-4.1591262|51.1091086 -0.000000510 -0.000002880 -0.000001741 -0.000003579 -0.000001012 0.000002839 0.000001069 0.000004814 -0.000001623 0.000005350 -0.000004332 -0.000001539 0.000000937 -0.000002123 0.000003331 -0.000004754 0.000003210 -0.000000091 0.000020326 0.000010602 -0.000009401 -0.000008751 -0.000001919 0.000005850 -0.000002917 -0.000003997 -0.000000315 0.000001754 0.000006037 0.000005365 -0.000013741 -0.000008041 -0.000001709 -0.000002088 0.000000189 0.000000635 -0.000003653 -0.000018007 -0.000003904 0.000006537 0.000015020 0.000000327 -0.000011261 0.000008017 0.000001513 0.000004075 -0.000004484 -0.000000831 0.000011062 -0.000007981 -0.000000328 0.000000144 0.000006888 0.000001622 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.4175,.6771,.9498;-1.9316,1.2815,.3397;-3.2706,.5139,.5382;-.9896,-1.1495,2.9931;.8675,-3.2023,.4757;.9848,1.1466,-2.9888;-1.1185,2.3162,-.7543;-.871,3.201,-.4722;2.414,-.6789,-.9454;1.928,-1.2831,-.3352;-.3374,1.956,-1.2379;3.2672,-.5159,-.5339;1.1147,-2.3177,.7588;.3335,-1.958,1.2424;-1.0496,-1.3668,2.0588;-1.5539,-.6297,1.6393;1.0452,1.3643,-2.0546;1.55,.6275,-1.6351; 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:-2.4175,.6771,.9498;-1.9316,1.2815,.3397;-3.2706,.5139,.5382;-.9896,-1.1495,2.9931;.8675,-3.2023,.4757;.9848,1.1466,-2.9888;-1.1185,2.3162,-.7543;-.871,3.201,-.4722;2.414,-.6789,-.9454;1.928,-1.2831,-.3352;-.3374,1.956,-1.2379;3.2672,-.5159,-.5339;1.1147,-2.3177,.7588;.3335,-1.958,1.2424;-1.0496,-1.3668,2.0588;-1.5539,-.6297,1.6393;1.0452,1.3643,-2.0546;1.55,.6275,-1.6351; 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 CONF58 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 30 270.3227333727 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) -0.0111877928 0.000000 0.986758 0.000000 0.961113 1.556102 0.000000 3.090360 3.719917 3.741145 0.000000 5.105452 5.287569 5.562156 3.741662 0.000000 5.225760 4.427468 5.563083 6.704705 5.561418 0.000000 2.697801 1.711295 3.090334 5.105951 5.992584 3.284006 0.000000 3.283882 2.338451 3.741536 5.563211 6.702518 3.741403 0.961115 0.000000 5.364132 4.937517 5.994833 5.226634 3.283139 3.090370 4.635256 5.105795 0.000000 4.937346 4.682941 5.569337 4.428069 2.337834 3.719539 4.734172 5.287862 0.986759 0.000000 3.278497 2.342058 3.719870 5.288777 5.567466 2.338564 0.986759 1.556024 3.820820 4.054569 0.000000 5.995051 5.569715 6.704642 5.564337 3.740941 3.741577 5.225309 5.562794 0.961112 1.556109 4.427132 0.000000 4.634879 4.733986 5.224709 3.284061 0.961114 5.105171 5.361921 5.992946 2.697826 1.711315 4.935652 3.090440 0.000000 3.820646 4.054673 4.426675 2.338586 1.556053 5.288311 4.936026 5.568371 3.278956 2.342434 4.682113 3.720488 0.986750 0.000000 2.697894 3.278274 3.283610 0.961114 3.090358 5.994491 4.634974 5.225228 4.636252 3.821549 4.734640 5.106948 2.697860 1.711362 0.000000 1.711386 2.341885 2.338187 1.556062 3.719637 5.569526 3.820641 4.427086 4.735785 4.055821 4.055153 5.289542 3.278198 2.341855 0.986760 0.000000 4.635623 3.821110 5.106020 5.994903 5.223804 0.961112 2.697849 3.090227 2.697895 3.277948 1.711343 3.284049 4.634390 4.734460 5.363506 4.937257 0.000000 4.735467 4.055699 5.288963 5.570178 4.425888 1.556068 3.278422 3.719756 1.711393 2.341634 2.341981 2.338554 3.820259 4.055227 4.937552 4.683600 0.986756 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.4827,-.9998,.1706;-1.711,-1.5981,.0286;-2.927,-1.3222,.9595;-2.6094,1.874,-.9588;.3189,3.1947,.9597;2.6087,-1.8735,.9598;-.3753,-2.6492,-.171;-.3181,-3.1955,-.9597;2.483,.9999,-.1709;1.7111,1.598,-.0291;.5288,-2.2803,-.0288;2.9275,1.3224,-.9597;.3753,2.6489,.1706;-.529,2.2804,.0288;-2.1074,1.65,-.1704;-2.24,.6825,-.0287;2.1071,-1.6497,.1711;2.24,-.6824,.0289; 1.2645149 1.2637222 0.6455765 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= 1.06D-03 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= 207 207 207 207 207 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.842754988776 -458.842754989 1 4.573797667460e+02 -1.626485238713e+03 4.399511713980e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT24.400S Fri Sep 30 02:09:48 2022 -19.12164 -19.12164 -19.12163 -19.12163 -19.12163 -19.12163 -1.02385 -1.01716 -1.01715 -1.00309 -1.00309 -0.99564 -0.53812 -0.53660 -0.53658 -0.53561 -0.53545 -0.53542 -0.44172 -0.42099 -0.42097 -0.37636 -0.37635 -0.35311 -0.32056 -0.32056 -0.31967 -0.31966 -0.31966 -0.31878 0.00459 0.03253 0.03253 0.06340 0.06340 0.07190 0.10493 0.11636 0.13049 0.13049 0.13342 0.15385 0.15385 0.16807 0.17889 0.17893 0.19180 0.19189 0.20102 0.22201 0.22205 0.23951 0.23956 0.24589 0.26959 0.26962 0.27982 0.27985 0.29605 0.30882 0.30887 0.31657 0.34510 0.35145 0.35148 0.36188 0.48575 0.49094 0.49097 0.50547 0.50549 0.52804 0.58704 0.60773 0.60795 0.60800 0.62408 0.62419 0.88165 0.93054 0.94177 0.94181 0.96998 0.97003 1.00628 1.00635 1.02885 1.03274 1.03278 1.05913 1.06107 1.07683 1.07689 1.09675 1.09680 1.14377 1.23815 1.26808 1.26812 1.28026 1.28777 1.30388 1.30392 1.31799 1.31803 1.33871 1.33879 1.35524 1.36854 1.42753 1.43112 1.43114 1.44019 1.44029 1.51729 1.58113 1.58114 1.61518 1.61521 1.62806 1.74232 1.74235 1.76814 1.76820 1.77994 1.79021 2.02639 2.02704 2.02707 2.03394 2.03397 2.04142 2.30862 2.30870 2.31244 2.31917 2.31930 2.32055 2.47676 2.47981 2.47988 2.48935 2.48945 2.49339 2.68121 2.70621 2.70625 2.71409 2.71411 2.71417 3.09865 3.11969 3.12648 3.12653 3.13154 3.13155 3.13705 3.14713 3.14723 3.18752 3.18763 3.19163 3.30685 3.30778 3.31386 3.31391 3.31697 3.31704 3.65092 3.69336 3.69341 3.73029 3.73032 3.75756 3.89126 3.89127 3.89132 3.90386 3.90389 3.90906 4.95705 4.96138 4.97336 4.97339 4.98068 4.98071 5.36393 5.37679 5.37686 5.40602 5.40607 5.42827 5.66804 5.66866 5.66874 5.66942 5.66947 5.66960 49.85097 49.87418 49.87419 49.91689 49.91691 49.92653 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 -0.717534 0.448847 0.268713 0.268742 0.268689 0.268741 -0.717560 0.268727 -0.717555 0.448808 0.448841 0.268747 -0.717549 0.448877 -0.717543 0.448776 -0.717562 0.448797 -0.00000 0.0009 -0.0001 0.0012 0.0015 -36.4475 -36.4527 -33.7242 -0.0029 -0.0018 -0.0010 -0.9061 -0.9112 1.8173 -0.0029 -0.0018 -0.0010 -0.0056 -0.0239 0.0061 0.0071 0.0201 -0.0046 0.0108 -0.0040 -0.0050 0.0067 -859.4467 -859.0421 -49.4228 -0.0792 -25.4923 -0.0044 81.8355 -0.0064 0.0068 -286.3812 -118.9712 -118.8871 -81.9331 25.4803 0.0106 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-183 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF58 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.842755 RMSD=7.476e-10 Dipole=0.0000421,-0.0002074,-0.0005333 Quadrupole=-0.1866435,-0.0977863,0.2844298,0.5342043,0.6832301,0.7445183 PG=C01 [X(H12O6)] 0 -2.417512489 0.6770748222 0.9497710475 0 -1.9316045672 1.2815458525 0.3396892082 0 -3.2705562456 0.5139041838 0.5381512797 0 -0.9896348556 -1.1495287417 2.9930548821 0 0.8674902692 -3.2023097245 0.4756732906 0 0.9848423231 1.1466292813 -2.9887649622 0 -1.1184915174 2.3162107014 -0.7543154324 0 -0.8710455236 3.2010345031 -0.4721802538 0 2.414027477 -0.678852659 -0.9453780448 0 1.9280461631 -1.2831377912 -0.3351695736 0 -0.3374326419 1.9560171139 -1.237947878 0 3.2672037341 -0.5159200241 -0.5339418999 0 1.1147278887 -2.3177379361 0.7587757658 0 0.3334611558 -1.9580402465 1.2424237272 0 -1.0495979103 -1.3668423504 2.058753307 0 -1.5539319672 -0.6296862679 1.6392965289 0 1.0452177372 1.3643445113 -2.0545859757 0 1.5499581004 0.6275095417 -1.6350637676 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:-2.4175,.6771,.9498;-1.9316,1.2815,.3397;-3.2706,.5139,.5382;-.9896,-1.1495,2.9931;.8675,-3.2023,.4757;.9848,1.1466,-2.9888;-1.1185,2.3162,-.7543;-.871,3.201,-.4722;2.414,-.6789,-.9454;1.928,-1.2831,-.3352;-.3374,1.956,-1.2379;3.2672,-.5159,-.5339;1.1147,-2.3177,.7588;.3335,-1.958,1.2424;-1.0496,-1.3668,2.0588;-1.5539,-.6297,1.6393;1.0452,1.3643,-2.0546;1.55,.6275,-1.6351; 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 CONF58 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 30 270.3227333727 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) -0.0111877928 0.000000 0.986758 0.000000 0.961113 1.556102 0.000000 3.090360 3.719917 3.741145 0.000000 5.105452 5.287569 5.562156 3.741662 0.000000 5.225760 4.427468 5.563083 6.704705 5.561418 0.000000 2.697801 1.711295 3.090334 5.105951 5.992584 3.284006 0.000000 3.283882 2.338451 3.741536 5.563211 6.702518 3.741403 0.961115 0.000000 5.364132 4.937517 5.994833 5.226634 3.283139 3.090370 4.635256 5.105795 0.000000 4.937346 4.682941 5.569337 4.428069 2.337834 3.719539 4.734172 5.287862 0.986759 0.000000 3.278497 2.342058 3.719870 5.288777 5.567466 2.338564 0.986759 1.556024 3.820820 4.054569 0.000000 5.995051 5.569715 6.704642 5.564337 3.740941 3.741577 5.225309 5.562794 0.961112 1.556109 4.427132 0.000000 4.634879 4.733986 5.224709 3.284061 0.961114 5.105171 5.361921 5.992946 2.697826 1.711315 4.935652 3.090440 0.000000 3.820646 4.054673 4.426675 2.338586 1.556053 5.288311 4.936026 5.568371 3.278956 2.342434 4.682113 3.720488 0.986750 0.000000 2.697894 3.278274 3.283610 0.961114 3.090358 5.994491 4.634974 5.225228 4.636252 3.821549 4.734640 5.106948 2.697860 1.711362 0.000000 1.711386 2.341885 2.338187 1.556062 3.719637 5.569526 3.820641 4.427086 4.735785 4.055821 4.055153 5.289542 3.278198 2.341855 0.986760 0.000000 4.635623 3.821110 5.106020 5.994903 5.223804 0.961112 2.697849 3.090227 2.697895 3.277948 1.711343 3.284049 4.634390 4.734460 5.363506 4.937257 0.000000 4.735467 4.055699 5.288963 5.570178 4.425888 1.556068 3.278422 3.719756 1.711393 2.341634 2.341981 2.338554 3.820259 4.055227 4.937552 4.683600 0.986756 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.4827,-.9998,.1706;-1.711,-1.5981,.0286;-2.927,-1.3222,.9595;-2.6094,1.874,-.9588;.3189,3.1947,.9597;2.6087,-1.8735,.9598;-.3753,-2.6492,-.171;-.3181,-3.1955,-.9597;2.483,.9999,-.1709;1.7111,1.598,-.0291;.5288,-2.2803,-.0288;2.9275,1.3224,-.9597;.3753,2.6489,.1706;-.529,2.2804,.0288;-2.1074,1.65,-.1704;-2.24,.6825,-.0287;2.1071,-1.6497,.1711;2.24,-.6824,.0289; 1.2645149 1.2637222 0.6455765 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= 1.06D-03 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= 207 207 207 207 207 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.842754988775 -458.842754989 1 4.573797667460e+02 -1.626485238713e+03 4.399511713980e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.8635 157.67 0.0574 0.000 28 32 0.16904 29 33 0.16384 30 31 0.65052 -458.553777367 2 Singlet-A 7.8675 157.59 0.0000 0.000 25 33 0.10072 26 32 0.11075 27 31 0.14813 28 31 0.10876 29 31 0.61784 30 33 0.19261 3 Singlet-A 7.8677 157.59 0.0000 0.000 25 32 -0.10503 26 33 0.10663 28 31 0.63439 30 32 0.19270 4 Singlet-A 7.8692 157.56 0.0000 0.000 25 32 -0.10653 25 33 0.14521 26 32 -0.13669 26 33 -0.11006 27 31 0.63113 29 31 -0.15796 5 Singlet-A 7.8833 157.27 0.1265 0.000 25 31 -0.16994 26 31 0.61812 27 32 -0.10528 27 33 -0.16543 28 32 0.11025 29 32 0.11076 6 Singlet-A 7.8835 157.27 0.1266 0.000 25 31 0.61811 26 31 0.16992 27 33 0.13898 28 33 0.12006 29 32 0.14722 7 Singlet-A 8.6388 143.52 0.0000 0.000 24 31 0.35840 25 32 -0.11617 25 33 0.33597 26 32 -0.33654 26 33 -0.11574 27 31 -0.21553 28 34 -0.13428 29 35 -0.12864 30 36 -0.11307 8 Singlet-A 8.6855 142.75 0.0000 0.000 25 32 -0.23190 26 33 0.23214 28 31 -0.22487 29 31 0.16619 29 34 0.10786 29 35 -0.10481 30 32 0.45670 30 33 -0.17604 9 Singlet-A 8.6855 142.75 0.0000 0.000 25 33 0.23277 26 32 0.23243 27 34 -0.14165 28 31 -0.17548 29 31 -0.21838 30 32 0.17559 30 33 0.45675 10 Singlet-A 8.6873 142.72 0.0194 0.000 25 35 -0.15144 26 34 0.15126 27 33 0.10687 27 36 -0.11013 28 32 0.40933 28 33 0.10508 29 33 0.39380 30 31 -0.27395 11 Singlet-A 8.6943 142.60 0.0053 0.000 25 31 -0.11262 25 35 0.10160 26 31 -0.27280 26 34 0.10244 27 32 -0.28965 28 32 0.10202 28 33 0.28843 28 36 0.12212 29 32 0.38501 30 34 0.13285 30 35 -0.10306 12 Singlet-A 8.6944 142.60 0.0053 0.000 25 31 -0.27278 25 34 -0.10202 26 31 0.11254 26 35 0.10163 27 33 0.44061 28 32 -0.28975 28 33 0.13232 29 32 0.11733 29 33 0.17747 29 36 -0.11765 30 34 -0.10303 30 35 -0.13311 13 Singlet-A 8.8099 140.73 0.0000 0.000 24 31 0.36426 25 32 0.39884 26 33 0.39804 27 31 0.13670 14 Singlet-A 8.8321 140.38 0.0289 0.000 27 32 0.50659 27 33 0.15131 28 32 0.24437 28 33 0.23005 29 32 0.11064 29 33 -0.27092 15 Singlet-A 8.8321 140.38 0.0289 0.000 27 32 -0.29370 27 33 0.39078 28 32 0.22024 28 33 -0.18894 29 32 -0.16139 29 33 -0.35860 16 Singlet-A 8.8339 140.35 0.0002 0.000 27 32 -0.10400 28 32 -0.12604 28 33 0.48609 29 32 -0.44962 29 33 -0.11253 17 Singlet-A 8.8388 140.27 0.0000 0.000 25 32 0.27545 25 33 -0.27633 26 32 -0.27644 26 33 -0.27452 30 32 0.40508 18 Singlet-A 8.8389 140.27 0.0000 0.000 25 32 -0.27593 25 33 -0.27463 26 32 -0.27513 26 33 0.27776 30 33 0.40479 19 Singlet-A 8.8999 139.31 0.0000 0.000 24 31 0.46148 25 32 -0.22200 25 33 -0.28196 26 32 0.28075 26 33 -0.22235 20 Singlet-A 9.3520 132.57 0.1221 0.000 23 31 0.44681 24 32 0.25233 24 33 -0.23071 25 34 0.15952 26 35 -0.15946 27 33 0.13919 29 36 0.18963 30 35 0.17050 PT1303.400S Fri Sep 30 02:12:54 2022 -19.12164 -19.12164 -19.12163 -19.12163 -19.12163 -19.12163 -1.02385 -1.01716 -1.01715 -1.00309 -1.00309 -0.99564 -0.53812 -0.53660 -0.53658 -0.53561 -0.53545 -0.53542 -0.44172 -0.42099 -0.42097 -0.37636 -0.37635 -0.35311 -0.32056 -0.32056 -0.31967 -0.31966 -0.31966 -0.31878 0.00459 0.03253 0.03253 0.06340 0.06340 0.07190 0.10493 0.11636 0.13049 0.13049 0.13342 0.15385 0.15385 0.16807 0.17889 0.17893 0.19180 0.19189 0.20102 0.22201 0.22205 0.23951 0.23956 0.24589 0.26959 0.26962 0.27982 0.27985 0.29605 0.30882 0.30887 0.31657 0.34510 0.35145 0.35148 0.36188 0.48575 0.49094 0.49097 0.50547 0.50549 0.52804 0.58704 0.60773 0.60795 0.60800 0.62408 0.62419 0.88165 0.93054 0.94177 0.94181 0.96998 0.97003 1.00628 1.00635 1.02885 1.03274 1.03278 1.05913 1.06107 1.07683 1.07689 1.09675 1.09680 1.14377 1.23815 1.26808 1.26812 1.28026 1.28777 1.30388 1.30392 1.31799 1.31803 1.33871 1.33879 1.35524 1.36854 1.42753 1.43112 1.43114 1.44019 1.44029 1.51729 1.58113 1.58114 1.61518 1.61521 1.62806 1.74232 1.74235 1.76814 1.76820 1.77994 1.79021 2.02639 2.02704 2.02707 2.03394 2.03397 2.04142 2.30862 2.30870 2.31244 2.31917 2.31930 2.32055 2.47676 2.47981 2.47988 2.48935 2.48945 2.49339 2.68121 2.70621 2.70625 2.71409 2.71411 2.71417 3.09865 3.11969 3.12648 3.12653 3.13154 3.13155 3.13705 3.14713 3.14723 3.18752 3.18763 3.19163 3.30685 3.30778 3.31386 3.31391 3.31697 3.31704 3.65092 3.69336 3.69341 3.73029 3.73032 3.75756 3.89126 3.89127 3.89132 3.90386 3.90389 3.90906 4.95705 4.96138 4.97336 4.97339 4.98068 4.98071 5.36393 5.37679 5.37686 5.40602 5.40607 5.42827 5.66804 5.66866 5.66874 5.66942 5.66947 5.66960 49.85097 49.87418 49.87419 49.91689 49.91691 49.92653 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 -0.717534 0.448847 0.268713 0.268742 0.268689 0.268741 -0.717560 0.268727 -0.717555 0.448808 0.448841 0.268747 -0.717549 0.448877 -0.717543 0.448776 -0.717562 0.448797 -0.00000 0.0009 -0.0001 0.0012 0.0015 -36.4475 -36.4527 -33.7242 -0.0029 -0.0018 -0.0010 -0.9061 -0.9112 1.8173 -0.0029 -0.0018 -0.0010 -0.0056 -0.0239 0.0061 0.0071 0.0201 -0.0046 0.0108 -0.0040 -0.0050 0.0067 -859.4467 -859.0421 -49.4228 -0.0792 -25.4923 -0.0044 81.8355 -0.0064 0.0068 -286.3812 -118.9712 -118.8871 -81.9331 25.4803 0.0106 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-183 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF58 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.842755 RMSD=7.476e-10 PG=C01 [X(H12O6)] 0 -2.417512489 0.6770748222 0.9497710475 0 -1.9316045672 1.2815458525 0.3396892082 0 -3.2705562456 0.5139041838 0.5381512797 0 -0.9896348556 -1.1495287417 2.9930548821 0 0.8674902692 -3.2023097245 0.4756732906 0 0.9848423231 1.1466292813 -2.9887649622 0 -1.1184915174 2.3162107014 -0.7543154324 0 -0.8710455236 3.2010345031 -0.4721802538 0 2.414027477 -0.678852659 -0.9453780448 0 1.9280461631 -1.2831377912 -0.3351695736 0 -0.3374326419 1.9560171139 -1.237947878 0 3.2672037341 -0.5159200241 -0.5339418999 0 1.1147278887 -2.3177379361 0.7587757658 0 0.3334611558 -1.9580402465 1.2424237272 0 -1.0495979103 -1.3668423504 2.058753307 0 -1.5539319672 -0.6296862679 1.6392965289 0 1.0452177372 1.3643445113 -2.0545859757 0 1.5499581004 0.6275095417 -1.6350637676 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:-2.4175,.6771,.9498;-1.9316,1.2815,.3397;-3.2706,.5139,.5382;-.9896,-1.1495,2.9931;.8675,-3.2023,.4757;.9848,1.1466,-2.9888;-1.1185,2.3162,-.7543;-.871,3.201,-.4722;2.414,-.6789,-.9454;1.928,-1.2831,-.3352;-.3374,1.956,-1.2379;3.2672,-.5159,-.5339;1.1147,-2.3177,.7588;.3335,-1.958,1.2424;-1.0496,-1.3668,2.0588;-1.5539,-.6297,1.6393;1.0452,1.3643,-2.0546;1.55,.6275,-1.6351; 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 CONF58 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 30 270.3227333727 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) -0.0111877928 0.000000 0.986758 0.000000 0.961113 1.556102 0.000000 3.090360 3.719917 3.741145 0.000000 5.105452 5.287569 5.562156 3.741662 0.000000 5.225760 4.427468 5.563083 6.704705 5.561418 0.000000 2.697801 1.711295 3.090334 5.105951 5.992584 3.284006 0.000000 3.283882 2.338451 3.741536 5.563211 6.702518 3.741403 0.961115 0.000000 5.364132 4.937517 5.994833 5.226634 3.283139 3.090370 4.635256 5.105795 0.000000 4.937346 4.682941 5.569337 4.428069 2.337834 3.719539 4.734172 5.287862 0.986759 0.000000 3.278497 2.342058 3.719870 5.288777 5.567466 2.338564 0.986759 1.556024 3.820820 4.054569 0.000000 5.995051 5.569715 6.704642 5.564337 3.740941 3.741577 5.225309 5.562794 0.961112 1.556109 4.427132 0.000000 4.634879 4.733986 5.224709 3.284061 0.961114 5.105171 5.361921 5.992946 2.697826 1.711315 4.935652 3.090440 0.000000 3.820646 4.054673 4.426675 2.338586 1.556053 5.288311 4.936026 5.568371 3.278956 2.342434 4.682113 3.720488 0.986750 0.000000 2.697894 3.278274 3.283610 0.961114 3.090358 5.994491 4.634974 5.225228 4.636252 3.821549 4.734640 5.106948 2.697860 1.711362 0.000000 1.711386 2.341885 2.338187 1.556062 3.719637 5.569526 3.820641 4.427086 4.735785 4.055821 4.055153 5.289542 3.278198 2.341855 0.986760 0.000000 4.635623 3.821110 5.106020 5.994903 5.223804 0.961112 2.697849 3.090227 2.697895 3.277948 1.711343 3.284049 4.634390 4.734460 5.363506 4.937257 0.000000 4.735467 4.055699 5.288963 5.570178 4.425888 1.556068 3.278422 3.719756 1.711393 2.341634 2.341981 2.338554 3.820259 4.055227 4.937552 4.683600 0.986756 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.4827,-.9998,.1706;-1.711,-1.5981,.0286;-2.927,-1.3222,.9595;-2.6094,1.874,-.9588;.3189,3.1947,.9597;2.6087,-1.8735,.9598;-.3753,-2.6492,-.171;-.3181,-3.1955,-.9597;2.483,.9999,-.1709;1.7111,1.598,-.0291;.5288,-2.2803,-.0288;2.9275,1.3224,-.9597;.3753,2.6489,.1706;-.529,2.2804,.0288;-2.1074,1.65,-.1704;-2.24,.6825,-.0287;2.1071,-1.6497,.1711;2.24,-.6824,.0289; 1.2645149 1.2637222 0.6455765 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= 6.02D-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= 358 358 358 358 358 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.847676242394 -458.860810508439 -0.013134266045 -458.860875928974 -0.000065420535 -458.860907167137 -0.000031238163 -458.860917666579 -0.000010499442 -458.860917719028 -0.000000052449 -458.860917719827 -0.000000000799 -458.860917719903 -0.000000000076 -458.860917720 8 4.573314595895e+02 -1.626512346706e+03 4.400084238166e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415284982 LenY= 1415141657 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT342.700S Fri Sep 30 02:13:39 2022 -19.12121 -19.12121 -19.12121 -19.12121 -19.12120 -19.12120 -1.02244 -1.01570 -1.01570 -1.00154 -1.00153 -0.99402 -0.53647 -0.53498 -0.53496 -0.53415 -0.53392 -0.53389 -0.44149 -0.42080 -0.42079 -0.37637 -0.37636 -0.35347 -0.32078 -0.32077 -0.32001 -0.32001 -0.31958 -0.31914 0.00324 0.03130 0.03130 0.06208 0.06208 0.07029 0.10548 0.11664 0.12921 0.12922 0.13309 0.15231 0.15231 0.16716 0.17825 0.17829 0.18927 0.18936 0.19939 0.21968 0.21972 0.23770 0.23776 0.24495 0.26494 0.26497 0.27693 0.27695 0.28381 0.30446 0.30451 0.31538 0.33752 0.34456 0.34458 0.35800 0.46129 0.47238 0.47242 0.48772 0.48774 0.50664 0.55867 0.56204 0.56211 0.57000 0.57062 0.59722 0.59731 0.59947 0.63247 0.63251 0.67067 0.67074 0.67838 0.67845 0.70851 0.73681 0.73683 0.77039 0.79603 0.79822 0.79826 0.81441 0.81708 0.81714 0.86145 0.86154 0.87987 0.88526 0.88795 0.88808 0.92326 0.94440 0.94445 0.95284 0.95290 0.97129 1.02000 1.02942 1.02947 1.03771 1.04460 1.04469 1.07414 1.09564 1.09569 1.11525 1.11826 1.12434 1.12435 1.14538 1.14539 1.14978 1.14981 1.15200 1.17890 1.17892 1.18787 1.18793 1.19802 1.21533 1.25872 1.30069 1.30082 1.30086 1.32027 1.32037 1.36154 1.40705 1.40717 1.42893 1.48549 1.48562 1.49688 1.49689 1.51327 1.59812 1.59980 1.59983 1.60452 1.60475 1.61623 1.68256 1.68264 1.68463 1.79119 1.79137 1.81453 1.81465 1.88852 1.96248 2.14268 2.16990 2.16992 2.20594 2.20598 2.25514 2.68761 2.69657 2.69659 2.73407 2.73412 2.76979 2.77375 2.79618 2.79632 2.82868 2.82881 2.84629 3.03356 3.10679 3.10682 3.14113 3.17482 3.17497 3.17851 3.17859 3.18922 3.22808 3.22817 3.25917 3.29631 3.33695 3.34721 3.34731 3.34922 3.34925 3.38961 3.39641 3.39646 3.39916 3.40542 3.40549 3.51851 3.52699 3.52710 3.55876 3.56103 3.56126 3.78921 3.79435 3.79442 3.81672 3.81677 3.82860 3.98614 3.99110 3.99112 3.99932 3.99933 4.00828 4.11284 4.16040 4.16050 4.24253 4.24255 4.25485 4.26429 4.26431 4.28281 4.30736 4.30742 4.35128 4.63169 4.64971 4.64973 4.65810 4.66187 4.66192 4.83630 4.83639 4.83835 4.83840 4.85356 4.88397 5.09041 5.09047 5.09431 5.09436 5.09899 5.10186 5.13681 5.17979 5.17993 5.21981 5.21993 5.23267 5.25366 5.25372 5.25379 5.26142 5.26143 5.26572 5.39292 5.39425 5.39427 5.41169 5.41175 5.41936 5.49025 5.49039 5.49153 5.50190 5.50200 5.50353 5.57383 5.58484 5.58737 5.58745 5.59213 5.59237 5.59240 5.59958 5.59980 5.65926 5.65948 5.69237 5.78330 5.78757 5.78766 5.83359 5.83371 5.92888 6.90867 6.97093 6.97103 6.97949 6.98972 7.00526 7.00538 7.01181 7.01187 7.06318 7.06321 7.08307 14.36604 14.36962 14.36967 14.37871 14.37873 14.38433 14.38748 14.40278 14.40282 14.40287 14.40371 14.40374 14.46433 14.46442 14.46472 14.46535 14.46541 14.46942 14.65062 14.65562 14.65566 14.66540 14.66577 14.66581 15.06882 15.06889 15.07197 15.07240 15.07244 15.08101 49.98862 50.00072 50.00073 50.02200 50.02204 50.02994 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 -0.714956 0.486714 0.228239 0.228218 0.228227 0.228206 -0.714864 0.228208 -0.714951 0.486726 0.486656 0.228229 -0.714905 0.486681 -0.714894 0.486673 -0.714849 0.486642 -0.00000 0.0008 -0.0001 0.0010 0.0013 -36.1396 -36.1450 -33.7085 -0.0028 -0.0015 -0.0010 -0.8086 -0.8140 1.6225 -0.0028 -0.0015 -0.0010 -0.0049 -0.0238 0.0060 0.0064 0.0194 -0.0047 0.0103 -0.0037 -0.0054 0.0063 -856.0719 -855.6770 -49.1738 -0.0742 -24.3835 -0.0076 79.3729 -0.0066 0.0066 -285.2590 -118.7467 -118.6626 -79.4683 24.3748 0.0105 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-183 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF58 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8609177 RMSD=2.419e-09 Dipole=0.0000409,-0.0001752,-0.0004919 Quadrupole=-0.1665507,-0.0876277,0.2541784,0.4771069,0.6098768,0.6646996 PG=C01 [X(H12O6)] 0 -2.417512489 0.6770748222 0.9497710475 0 -1.9316045672 1.2815458525 0.3396892082 0 -3.2705562456 0.5139041838 0.5381512797 0 -0.9896348556 -1.1495287417 2.9930548821 0 0.8674902692 -3.2023097245 0.4756732906 0 0.9848423231 1.1466292813 -2.9887649622 0 -1.1184915174 2.3162107014 -0.7543154324 0 -0.8710455236 3.2010345031 -0.4721802538 0 2.414027477 -0.678852659 -0.9453780448 0 1.9280461631 -1.2831377912 -0.3351695736 0 -0.3374326419 1.9560171139 -1.237947878 0 3.2672037341 -0.5159200241 -0.5339418999 0 1.1147278887 -2.3177379361 0.7587757658 0 0.3334611558 -1.9580402465 1.2424237272 0 -1.0495979103 -1.3668423504 2.058753307 0 -1.5539319672 -0.6296862679 1.6392965289 0 1.0452177372 1.3643445113 -2.0545859757 0 1.5499581004 0.6275095417 -1.6350637676