Gaussian 16 GINC-CIBELES2-183 LAMSABHI Optimization 6Agua-solo CONF20 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:-.1017,-2.0378,.8633;-.7903,-1.5738,.3433;-.5663,-2.6236,1.462;1.1662,1.0381,-.7798;-.0561,-.6081,-1.8194;-1.7927,.3236,-.5029;-1.5645,1.8466,-.0486;-1.8026,2.5273,-.6802;1.5385,-.1329,1.9819;.9423,-.839,1.6635;-.5682,1.8799,.0187;2.4196,-.5086,1.96;.9053,-.5442,-1.9014;1.227,-1.2847,-1.3822;1.0491,1.672,-.053;1.2976,1.1666,.7462;-1.7707,-.6393,-.7737;-2.6585,-.8849,-1.0371; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212862/Gau-11903.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212862/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CONF20 #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 CONF20 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 4 4 5 5 6 6 7 7 9 9 9 11 13 15 17 2 3 10 17 13 15 13 17 7 17 8 11 10 12 16 15 14 16 18 0.9798 0.9579 1.7797 1.7555 1.957 0.9715 0.967 2.0086 1.6056 1.0005 0.9586 0.9991 0.9775 0.958 1.8093 1.6321 0.9599 0.9778 0.9581 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 13 13 6 6 8 10 10 12 4 4 5 4 4 11 9 2 2 2 5 5 6 1 1 1 4 5 7 7 7 9 9 9 13 13 13 15 15 15 16 17 17 17 17 17 17 3 10 10 15 17 8 11 11 12 16 16 5 14 14 11 16 16 15 5 6 18 6 18 18 106.2851 109.3886 114.5454 160.1024 153.3664 116.8637 101.0967 105.5668 105.6737 102.4251 112.8585 97.8934 105.6032 103.6712 103.6231 104.0952 106.367 164.4415 82.1155 110.629 123.7776 98.322 130.684 107.5027 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 A25 A26 A27 A28 A29 A30 A31 A32 1 7 1 7 1 7 1 7 2 6 10 11 2 6 10 11 17 17 9 15 17 17 9 15 4 4 4 1 4 4 4 1 -1 -1 -1 -1 -2 -2 -2 -2 170.5666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.8283 172.4865 172.3237 174.6029 177.5439 181.9285 171.6853 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 2 2 3 3 3 3 3 10 10 10 15 15 13 13 17 17 13 13 13 6 6 8 8 8 8 8 11 11 11 10 12 4 11 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 9 9 15 15 9 9 9 9 17 17 17 17 17 17 13 13 15 15 13 13 17 17 17 15 15 15 15 17 17 17 17 17 17 16 16 16 16 12 16 12 16 5 6 18 5 6 18 5 14 11 16 4 14 2 6 18 4 16 4 16 2 5 18 2 5 18 15 15 9 9 -143.5715 -27.0544 96.5699 -146.913 -156.8607 108.4587 -24.1941 76.4653 -18.2153 -150.8682 36.9544 -69.6917 -47.0492 64.0387 -48.4061 59.8454 -39.3372 70.4913 -167.7347 32.8101 -75.1188 -87.0791 164.992 161.5497 78.7106 -58.8712 49.2996 -33.5395 -171.1213 -12.9991 100.1482 -36.7403 72.3371 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 210 A 204 A 312 210 298.9292984931 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= 4.55D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 30 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00078 0.00152 0.00386 0.00485 0.00701 0.00883 0.00981 0.01223 0.01296 0.01634 0.01748 0.02177 0.02689 0.02969 0.03152 0.03492 0.04214 0.04860 0.05298 0.05541 0.06503 0.06753 0.06889 0.07662 0.08226 0.08538 0.09293 0.10003 0.10353 0.10717 0.11775 0.12121 0.14648 0.16399 0.17217 0.44341 0.46241 0.49204 0.50173 0.50932 0.52097 0.53516 0.55486 0.55877 0.55962 0.56290 0.58855 -5.48679168e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 1.85447 1.81707 3.46304 3.39774 3.63608 1.84421 1.83562 3.74589 3.14128 1.88280 1.81579 1.88421 1.84697 1.81617 3.50644 3.15620 1.82362 1.84537 1.81655 1.85767 1.95519 2.08491 2.77138 2.66809 2.20231 1.79607 1.86413 1.85875 1.81425 2.15316 1.74177 1.86344 1.80110 1.82921 1.81016 1.89153 2.81157 1.36066 1.96494 2.18867 1.75342 2.25401 1.87318 2.90723 2.92427 2.95521 2.96038 3.00635 3.06413 3.10970 3.03457 -2.89005 -0.62661 1.19946 -2.82029 -2.49237 2.14136 -0.27882 1.39304 -0.25641 -2.67659 0.69792 -1.17124 -0.82350 1.15900 -0.90841 1.01055 -0.68953 1.24943 -2.89157 0.49966 -1.39114 -1.81482 2.57756 2.97548 1.60335 -0.79290 0.88721 -0.48492 -2.88117 -0.03157 2.07901 -0.74786 1.18933 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 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 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00003 -0.00030 0.00008 -0.00000 -0.00001 0.00014 -0.00000 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00007 -0.00007 -0.00000 -0.00001 -0.00000 0.00006 -0.00012 0.00020 0.00012 -0.00081 0.00004 0.00021 0.00008 -0.00001 0.00007 -0.00017 0.00020 -0.00040 -0.00004 -0.00022 -0.00004 -0.00012 0.00006 0.00014 -0.00005 -0.00017 -0.00014 0.00036 -0.00007 0.00016 -0.00007 -0.00021 -0.00005 -0.00007 0.00012 0.00015 -0.00005 -0.00008 -0.00033 -0.00030 -0.00056 0.00067 0.00076 0.00123 0.00040 0.00050 0.00096 0.00050 0.00058 0.00014 -0.00009 -0.00108 -0.00146 0.00107 0.00106 0.00106 0.00003 0.00021 -0.00018 0.00000 0.00001 -0.00009 -0.00037 -0.00032 -0.00042 -0.00070 0.00002 -0.00006 0.00027 -0.00004 -0.00001 -0.00001 0.00006 0.00006 -0.00003 0.00000 -0.00002 0.00003 -0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00008 -0.00004 -0.00001 0.00001 -0.00001 -0.00000 -0.00011 -0.00005 0.00007 -0.00001 -0.00016 0.00006 -0.00010 -0.00006 -0.00012 -0.00015 0.00005 -0.00002 0.00001 -0.00018 0.00001 -0.00014 -0.00002 -0.00004 -0.00003 0.00002 -0.00006 -0.00007 0.00011 0.00007 -0.00010 0.00022 0.00020 0.00002 -0.00009 0.00021 0.00002 0.00031 0.00004 0.00043 0.00016 -0.00027 -0.00020 -0.00038 -0.00006 0.00000 -0.00017 0.00011 0.00008 0.00011 -0.00011 -0.00017 -0.00017 0.00017 0.00014 0.00020 -0.00014 -0.00006 0.00006 0.00013 -0.00026 -0.00020 -0.00015 -0.00006 0.00001 0.00006 -0.00028 -0.00057 0.00028 0.00003 -0.00000 -0.00002 0.00003 -0.00025 0.00005 0.00000 -0.00003 0.00016 -0.00003 -0.00005 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00011 -0.00001 -0.00000 -0.00002 0.00005 -0.00023 0.00015 0.00019 -0.00082 -0.00012 0.00027 -0.00002 -0.00007 -0.00005 -0.00032 0.00025 -0.00042 -0.00003 -0.00039 -0.00003 -0.00026 0.00004 0.00011 -0.00007 -0.00016 -0.00020 0.00029 0.00004 0.00023 -0.00017 0.00000 0.00015 -0.00005 0.00003 0.00036 -0.00003 0.00023 -0.00029 0.00013 -0.00039 0.00040 0.00056 0.00085 0.00034 0.00050 0.00079 0.00061 0.00066 0.00025 -0.00020 -0.00125 -0.00163 0.00124 0.00121 0.00126 -0.00011 0.00014 -0.00012 0.00013 -0.00026 -0.00029 -0.00051 -0.00038 -0.00041 -0.00064 -0.00027 -0.00063 0.00055 -0.00001 1.85447 1.81704 3.46307 3.39749 3.63613 1.84421 1.83560 3.74606 3.14125 1.88275 1.81577 1.88420 1.84695 1.81615 3.50643 3.15609 1.82361 1.84536 1.81653 1.85772 1.95497 2.08506 2.77156 2.66727 2.20219 1.79634 1.86411 1.85868 1.81420 2.15284 1.74202 1.86302 1.80107 1.82882 1.81013 1.89127 2.81161 1.36077 1.96487 2.18852 1.75322 2.25429 1.87322 2.90746 2.92410 2.95521 2.96053 3.00630 3.06416 3.11006 3.03455 -2.88981 -0.62691 1.19959 -2.82069 -2.49197 2.14191 -0.27798 1.39338 -0.25592 -2.67580 0.69853 -1.17059 -0.82325 1.15880 -0.90967 1.00892 -0.68829 1.25064 -2.89031 0.49955 -1.39100 -1.81494 2.57769 2.97523 1.60307 -0.79342 0.88683 -0.48533 -2.88181 -0.03184 2.07838 -0.74732 1.18932 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000006 0.001461 0.000389 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.743428e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 4 4 5 5 6 6 7 7 9 9 9 11 13 15 17 2 3 10 17 13 15 13 17 7 17 8 11 10 12 16 15 14 16 18 0.9813 0.9616 1.8326 1.798 1.9241 0.9759 0.9714 1.9822 1.6623 0.9963 0.9609 0.9971 0.9774 0.9611 1.8555 1.6702 0.965 0.9765 0.9613 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 13 13 6 6 8 10 10 12 4 4 5 4 4 11 9 2 2 2 5 5 6 1 1 1 4 5 7 7 7 9 9 9 13 13 13 15 15 15 16 17 17 17 17 17 17 3 10 10 15 17 8 11 11 12 16 16 5 14 14 11 16 16 15 5 6 18 6 18 18 106.4367 112.0243 119.4564 158.7881 152.8703 126.1828 102.9072 106.8066 106.4985 103.949 123.3671 99.796 106.7674 103.1954 104.806 103.7146 108.3768 161.0911 77.9601 112.5826 125.4017 100.4634 129.1451 107.3253 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 1 7 1 7 1 7 1 2 6 10 11 2 6 10 17 17 9 15 17 17 9 4 4 4 1 4 4 4 -1 -1 -1 -1 -2 -2 -2 166.572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.5482 169.321 169.6173 172.2513 175.5617 178.1728 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 2 2 3 3 3 3 3 10 10 10 15 15 13 13 17 17 13 13 13 6 6 8 8 8 8 8 11 11 11 10 12 4 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 9 9 15 9 9 9 9 17 17 17 17 17 17 13 13 15 15 13 13 17 17 17 15 15 15 15 17 17 17 17 17 17 16 16 16 12 16 12 16 5 6 18 5 6 18 5 14 11 16 4 14 2 6 18 4 16 4 16 2 5 18 2 5 18 15 15 9 -165.5874 -35.9024 68.724 -161.5909 -142.8025 122.6906 -15.9755 79.8154 -14.6915 -153.3576 39.9877 -67.1073 -47.1831 66.4057 -52.0483 57.9003 -39.5069 71.5873 -165.6746 28.6286 -79.7064 -103.9817 147.6833 170.4827 91.8652 -45.4298 50.8335 -27.7839 -165.079 -1.8088 119.1183 -42.8494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0147864169 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:-.1017,-2.0378,.8633;-.7903,-1.5738,.3433;-.5663,-2.6236,1.462;1.1662,1.0381,-.7798;-.0561,-.6081,-1.8194;-1.7927,.3236,-.5029;-1.5645,1.8466,-.0486;-1.8026,2.5273,-.6802;1.5385,-.1329,1.9819;.9423,-.8391,1.6635;-.5682,1.8799,.0187;2.4196,-.5086,1.96;.9053,-.5442,-1.9014;1.227,-1.2847,-1.3822;1.0491,1.672,-.0531;1.2976,1.1666,.7462;-1.7707,-.6393,-.7737;-2.6585,-.8849,-1.0371; 0.000000 0.979800 0.000000 0.957854 1.550431 0.000000 3.710559 3.451275 4.629790 0.000000 3.040226 2.479690 3.884609 2.298856 0.000000 3.209674 2.306643 3.748392 3.056553 2.370029 0.000000 4.249677 3.528700 4.822916 2.940285 3.381776 1.605610 0.000000 5.110345 4.346382 5.713923 3.322928 3.765483 2.210879 0.958632 0.000000 2.751421 3.191413 3.302134 3.022728 4.149561 4.180877 4.203593 5.032569 0.000000 1.779681 2.298917 2.345430 3.089232 3.630536 3.677664 4.053155 4.935571 0.977510 0.000000 4.034800 3.476049 4.729131 2.086774 3.135483 2.047872 0.999141 1.559275 3.513402 3.518505 0.000000 3.146104 3.748615 3.692771 3.386663 4.519165 4.949893 5.045201 5.832150 0.958035 1.542516 4.289560 0.000000 3.299784 2.995684 4.219275 1.956980 0.967045 3.160453 3.904997 4.273024 3.956098 3.577295 3.425615 4.147890 0.000000 2.715648 2.670322 3.619129 2.400364 1.515058 3.532491 4.401809 4.919644 3.569439 3.091236 3.898749 3.632453 0.959911 0.000000 3.990832 3.751785 4.832912 0.971486 3.088745 3.177475 2.619398 3.042512 2.763788 3.043598 1.632150 3.268911 2.889450 3.246601 0.000000 3.498583 3.468710 4.283939 1.537067 3.400701 3.438204 3.047293 3.673926 1.809337 2.233903 2.125900 2.353346 3.176645 3.247161 0.977809 0.000000 2.724181 1.755550 3.222778 3.382206 2.008560 1.000503 2.597693 3.168172 4.336028 3.652456 2.901845 5.004871 2.905516 3.126209 3.716565 3.871236 0.000000 3.387949 2.422827 3.694058 4.288682 2.731509 1.579711 3.104038 3.535982 5.224512 4.501287 3.623352 5.908589 3.682955 3.921277 4.610047 4.800041 0.958075 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.4141,1.6093,-.5442;.4351,1.6346,-.5736;1.719,2.1904,-1.2419;-.1518,-1.2518,1.2252;-.7349,.9543,1.5041;-1.6419,.6351,-.6621;-1.9899,-.886,-1.0404;-2.8334,-1.2257,-.737;2.1947,-1.0263,-.6669;1.9662,-.0762,-.6919;-1.2977,-1.3782,-.5143;2.962,-1.093,-.0971;-.1634,.4849,2.1271;.7043,.8638,1.9688;-.1442,-1.91,.5107;.712,-1.7642,.0616;-1.3008,1.5183,-.3387;-1.9229,2.1892,-.6231; 1.6154855 1.4312114 1.1820249 -19.14472 -19.14280 -19.12912 -19.12685 -19.12596 -19.10913 -1.04372 -1.03165 -1.02189 -1.01998 -1.01287 -0.99411 -0.56919 -0.55798 -0.54255 -0.53825 -0.53629 -0.52071 -0.44630 -0.43253 -0.40787 -0.39903 -0.39552 -0.37179 -0.34601 -0.33881 -0.32773 -0.32327 -0.31972 -0.30683 -0.00844 0.02611 0.03905 0.05235 0.05778 0.09854 0.11287 0.11326 0.11805 0.13110 0.14226 0.15522 0.16014 0.16536 0.16865 0.18620 0.19050 0.19728 0.20863 0.21850 0.22907 0.23260 0.24602 0.25302 0.25723 0.26485 0.26967 0.28169 0.29551 0.30457 0.31064 0.33365 0.36918 0.39056 0.41958 0.44636 0.48825 0.49417 0.50869 0.52708 0.53656 0.54775 0.55528 0.57544 0.59178 0.60563 0.62965 0.64289 0.90015 0.92103 0.94903 0.96044 0.96733 0.98386 0.99795 1.01251 1.01555 1.02293 1.03290 1.05117 1.05602 1.06504 1.07344 1.09518 1.09966 1.11298 1.20799 1.22520 1.24774 1.26417 1.27235 1.29380 1.31198 1.32099 1.33229 1.33811 1.36947 1.40471 1.41689 1.42442 1.44272 1.47523 1.51199 1.54498 1.57220 1.59150 1.59618 1.61699 1.65283 1.69019 1.69739 1.73265 1.74942 1.75432 1.79986 1.83260 2.01189 2.01381 2.02802 2.03957 2.04365 2.17626 2.24088 2.28061 2.29432 2.32067 2.34115 2.42136 2.47160 2.51721 2.53470 2.55345 2.55642 2.65367 2.67139 2.69268 2.71719 2.75766 2.76756 2.82179 3.07298 3.08272 3.09704 3.10191 3.11512 3.12882 3.13478 3.13954 3.16181 3.16701 3.18762 3.20928 3.29049 3.29576 3.32445 3.32789 3.35220 3.36639 3.64141 3.68167 3.69594 3.71335 3.72309 3.77643 3.88685 3.89524 3.90464 3.91151 3.92619 3.93518 4.96068 4.97879 4.98324 4.99434 5.02268 5.04222 5.34955 5.37333 5.38161 5.40624 5.43786 5.46938 5.63815 5.65601 5.67112 5.67533 5.69242 5.70582 49.86331 49.86424 49.90208 49.90509 49.92617 49.95668 1-A. -0.2629 3.7091 -0.9433 3.8362 -27.0976 -39.4088 -47.8034 -0.2177 2.8841 -5.5490 11.0057 -1.3055 -9.7002 -0.2177 2.8841 -5.5490 -8.9743 32.6224 -12.3844 -6.4980 0.2865 3.8807 9.3740 11.2045 -12.7861 -5.0581 -403.8107 -470.3659 -371.2469 0.2811 27.7363 -10.4109 -19.8941 5.2962 -22.8567 -127.3315 -151.9669 -123.3597 -28.9477 1.5906 12.0188 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:-.0461,-2.028,.773;-.7992,-1.5876,.3236;-.4145,-2.7769,1.2505;1.1856,.9844,-.8299;-.0998,-.6764,-1.7634;-1.8692,.3362,-.5455;-1.5628,1.8993,-.0699;-1.8649,2.6966,-.5129;1.5619,-.0843,1.9847;1.0208,-.8304,1.6594;-.5665,1.9368,-.0566;2.4128,-.4537,2.2364;.8703,-.6455,-1.8026;1.1373,-1.3708,-1.2247;1.0798,1.6681,-.1417;1.3609,1.2174,.6777;-1.8287,-.6275,-.795;-2.7037,-.8807,-1.1022; 0.000000 0.981344 0.000000 0.961550 1.556153 0.000000 3.627780 3.447504 4.586456 0.000000 2.874549 2.382271 3.687154 2.298226 0.000000 3.263674 2.366722 3.877311 3.135709 2.374723 0.000000 4.293508 3.591138 4.992861 2.994714 3.412089 1.662296 0.000000 5.223357 4.493329 5.930655 3.512551 4.007054 2.360603 0.960877 0.000000 2.798557 3.254854 3.419785 3.034081 4.142478 4.283847 4.233181 5.070991 0.000000 1.832562 2.381197 2.452738 3.084976 3.604856 3.817653 4.137178 5.048349 0.977375 0.000000 4.083935 3.552483 4.893914 2.138928 3.155915 2.120814 0.997080 1.572098 3.575174 3.622322 0.000000 3.265914 3.906584 3.789773 3.602235 4.728751 5.167011 5.163355 5.981766 0.961077 1.553207 4.455106 0.000000 3.063450 2.862807 3.938920 1.924131 0.971371 3.169991 3.924072 4.507192 3.890641 3.470212 3.432426 4.327797 0.000000 2.413090 2.488828 3.242194 2.388488 1.517491 3.523328 4.395115 5.105231 3.483566 2.936562 3.899649 3.800918 0.965018 0.000000 3.970584 3.787729 4.891735 0.975914 3.085154 3.260862 2.653589 3.141133 2.797314 3.080557 1.670191 3.454582 2.855839 3.226630 0.000000 3.538510 3.557986 4.408390 1.535546 3.417444 3.564538 3.093817 3.743206 1.855528 2.296211 2.184383 2.515609 3.140571 3.219852 0.976527 0.000000 2.756335 1.798006 3.286941 3.418392 1.982242 0.996336 2.642193 3.336269 4.417907 3.766237 2.951962 5.216257 2.880994 3.087716 3.762426 3.968087 0.000000 3.448898 2.481812 3.790919 4.321939 2.694278 1.577074 3.177350 3.721277 5.325232 4.636820 3.687694 6.124218 3.649537 3.874018 4.661909 4.908189 0.961274 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.3624,1.5884,-.5861;.3852,1.632,-.6648;1.7127,2.2744,-1.1617;-.0591,-1.1476,1.3255;-.6383,1.0747,1.4129;-1.7538,.6196,-.6335;-2.0537,-.9931,-.9029;-2.883,-1.4506,-.7412;2.1748,-1.086,-.7267;1.9886,-.1267,-.7437;-1.3618,-1.4446,-.3448;3.0848,-1.1822,-.4327;.0114,.6533,1.9994;.8502,1.0283,1.7045;-.1126,-1.8749,.677;.7269,-1.8066,.1827;-1.3844,1.5071,-.3719;-2.0368,2.1709,-.6123; 1.6245310 1.4409748 1.1499804 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 5.09D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 -1.03433928e-01 1.45926552e+00 -3.71121672e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.003690547 0.001907452 -0.000602060 -0.002571179 0.000088887 -0.001745881 -0.001803444 -0.002879526 0.002100195 0.001513884 -0.001939306 -0.002676858 -0.004667216 -0.001217140 0.000388943 -0.001751992 0.000660407 0.000218676 -0.000710120 -0.000988208 0.001285321 -0.001364382 0.003288106 -0.001239129 -0.001152118 0.003599046 0.000096775 -0.000745418 -0.002495872 -0.000543535 0.000722351 0.001425242 -0.000134732 0.003566273 -0.001570054 0.001164766 0.001965286 0.004384007 -0.000448724 0.001594938 -0.003811012 0.001464445 -0.000647546 0.002153165 0.000905412 0.001223286 -0.000452871 0.001320479 0.004063149 -0.001115739 -0.000523638 -0.002926300 -0.001036584 -0.001030455 0.004667216 0.002026660 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.842161849317 -458.842162361793 -0.000000512475 -458.842162360231 0.000000001562 -458.842162369141 -0.000000008910 -458.842162369316 -0.000000000175 -458.842162369328 -0.000000000012 -458.842162369 6 4.573781067925e+02 -1.681248118405e+03 4.671676090526e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5992.600S Fri Sep 30 02:30:24 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 -0.702136 0.402869 0.286115 0.358429 0.317630 0.427293 -0.690878 0.267167 -0.664563 0.395883 0.420412 0.261129 -0.560780 0.262255 -0.724744 0.404894 -0.768941 0.307967 -0.00000 -19.14620 -19.14611 -19.12544 -19.12307 -19.12155 -19.10348 -1.04195 -1.03037 -1.01614 -1.01198 -1.00984 -0.98781 -0.56797 -0.55870 -0.54165 -0.53360 -0.52817 -0.51282 -0.44315 -0.43080 -0.40439 -0.39544 -0.39168 -0.36501 -0.34556 -0.34101 -0.32249 -0.31846 -0.31644 -0.30082 -0.00677 0.02595 0.04007 0.05487 0.06120 0.09982 0.11300 0.11535 0.11806 0.13152 0.14321 0.15269 0.16092 0.16690 0.17283 0.18546 0.19854 0.20166 0.21373 0.21769 0.22984 0.23581 0.24661 0.24858 0.25652 0.26036 0.26987 0.27720 0.29245 0.30279 0.31033 0.33121 0.36581 0.38190 0.42511 0.45314 0.49529 0.49962 0.50785 0.52047 0.53970 0.54766 0.55667 0.58435 0.58825 0.60723 0.62085 0.64215 0.90840 0.92560 0.95675 0.97160 0.97902 0.98641 0.99770 1.00347 1.00824 1.02263 1.02565 1.04361 1.05860 1.05978 1.07423 1.09249 1.09588 1.12103 1.20426 1.23266 1.24771 1.26227 1.28113 1.29287 1.31441 1.31732 1.33450 1.35263 1.37967 1.39367 1.41389 1.42298 1.44472 1.49344 1.50189 1.53397 1.55958 1.58851 1.60677 1.61365 1.66372 1.68806 1.69328 1.73707 1.74067 1.76990 1.81563 1.84142 2.00845 2.02098 2.02508 2.03154 2.04819 2.17454 2.24160 2.27789 2.29380 2.30794 2.33028 2.40439 2.45857 2.47111 2.47632 2.48705 2.54793 2.64719 2.65431 2.67824 2.72697 2.75327 2.76567 2.79654 3.06355 3.07768 3.09520 3.10440 3.11850 3.12775 3.13096 3.13906 3.16217 3.16521 3.18401 3.21677 3.28830 3.29887 3.31591 3.32548 3.35587 3.36297 3.66577 3.67941 3.69614 3.71048 3.71424 3.76791 3.88392 3.89371 3.90278 3.90803 3.92032 3.93138 4.95546 4.96629 4.97522 4.99153 5.02380 5.04590 5.35633 5.37041 5.38037 5.40724 5.43870 5.46415 5.62457 5.63963 5.65003 5.66961 5.67629 5.69083 49.86025 49.86418 49.89537 49.90242 49.92428 49.95170 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 -0.698094 0.384123 0.294815 0.358481 0.317619 0.415844 -0.688105 0.273939 -0.659235 0.386339 0.405769 0.267381 -0.572837 0.273368 -0.697589 0.379272 -0.748492 0.307402 0.00000 -8.72481737e-03 1.46341869e+00 -6.64016730e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0222 3.7196 -1.6878 4.0847 -23.8877 -37.2249 -48.6523 0.3904 1.3516 -4.8032 12.7006 -0.6366 -12.0640 0.3904 1.3516 -4.8032 -0.4390 33.1994 -12.5124 -6.0602 -2.1779 -3.4439 4.5302 8.9053 -15.2048 -4.2606 -373.3364 -466.8495 -350.6445 -3.8665 13.5928 0.4004 -16.0269 1.1635 -25.3235 -112.5433 -147.4050 -129.9679 -17.6404 1.7519 10.7531 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8421624 8.059E-9 1.257E-5 4.0297595,1.9266968,-5.9564563,-1.9288791,6.4854603,-5.0265577 C01 [X(H12O6)] -0.9964957 -1.2495336 0.1680794 -0.000007232 -0.000016459 -0.000003984 0.000016870 0.000005081 0.000005896 -0.000000682 0.000001988 -0.000003694 -0.000025345 -0.000009082 0.000001855 0.000017848 0.000006474 -0.000010826 0.000010798 -0.000013254 -0.000005575 -0.000011249 -0.000017420 0.000009931 0.000011036 0.000000278 -0.000002163 -0.000000244 -0.000003866 0.000005683 0.000004373 0.000016018 -0.000004893 0.000007207 0.000002517 -0.000004128 -0.000004800 -0.000003875 -0.000006254 -0.000013443 -0.000008291 0.000008763 -0.000001850 0.000009607 -0.000002227 0.000034097 0.000008558 -0.000012149 -0.000014229 0.000006451 0.000019613 -0.000039792 0.000024043 0.000011752 0.000016638 -0.000008769 -0.000007600 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:-.0461,-2.028,.773;-.7992,-1.5876,.3236;-.4145,-2.7769,1.2505;1.1856,.9844,-.8299;-.0998,-.6764,-1.7634;-1.8692,.3362,-.5455;-1.5628,1.8993,-.0699;-1.8649,2.6966,-.5129;1.5619,-.0843,1.9847;1.0208,-.8304,1.6594;-.5665,1.9368,-.0566;2.4128,-.4537,2.2364;.8703,-.6455,-1.8026;1.1373,-1.3708,-1.2247;1.0798,1.6681,-.1417;1.3609,1.2174,.6777;-1.8287,-.6275,-.795;-2.7037,-.8807,-1.1022; Gaussian 16 GINC-CIBELES2-183 LAMSABHI Optimization 6Agua-solo CONF20 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:-.0461,-2.028,.773;-.7992,-1.5876,.3236;-.4145,-2.7769,1.2505;1.1856,.9844,-.8299;-.0998,-.6764,-1.7634;-1.8692,.3362,-.5455;-1.5628,1.8993,-.0699;-1.8649,2.6966,-.5129;1.5619,-.0843,1.9847;1.0208,-.8304,1.6594;-.5665,1.9368,-.0566;2.4128,-.4537,2.2364;.8703,-.6455,-1.8026;1.1373,-1.3708,-1.2247;1.0798,1.6681,-.1417;1.3609,1.2174,.6777;-1.8287,-.6275,-.795;-2.7037,-.8807,-1.1022; Optimization 6Agua-solo CONF20 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/CONF20/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 4 4 5 5 6 6 7 7 9 9 9 11 13 15 17 2 3 10 17 13 15 13 17 7 17 8 11 10 12 16 15 14 16 18 0.9813 0.9616 1.8326 1.798 1.9241 0.9759 0.9714 1.9822 1.6623 0.9963 0.9609 0.9971 0.9774 0.9611 1.8555 1.6702 0.965 0.9765 0.9613 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 13 13 6 6 8 10 10 12 4 4 5 4 4 11 9 2 2 2 5 5 6 1 1 1 4 5 7 7 7 9 9 9 13 13 13 15 15 15 16 17 17 17 17 17 17 3 10 10 15 17 8 11 11 12 16 16 5 14 14 11 16 16 15 5 6 18 6 18 18 106.4367 112.0243 119.4564 158.7881 152.8703 126.1828 102.9072 106.8066 106.4985 103.949 123.3671 99.796 106.7674 103.1954 104.806 103.7146 108.3768 161.0911 77.9601 112.5826 125.4017 100.4634 129.1451 107.3253 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 A25 A26 A27 A28 A29 A30 A31 A32 1 7 1 7 1 7 1 7 2 6 10 11 2 6 10 11 17 17 9 15 17 17 9 15 4 4 4 1 4 4 4 1 -1 -1 -1 -1 -2 -2 -2 -2 166.572 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 167.5482 169.321 169.6173 172.2513 175.5617 178.1728 173.8683 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 2 2 3 3 3 3 3 10 10 10 15 15 13 13 17 17 13 13 13 6 6 8 8 8 8 8 11 11 11 10 12 4 11 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 9 9 15 15 9 9 9 9 17 17 17 17 17 17 13 13 15 15 13 13 17 17 17 15 15 15 15 17 17 17 17 17 17 16 16 16 16 12 16 12 16 5 6 18 5 6 18 5 14 11 16 4 14 2 6 18 4 16 4 16 2 5 18 2 5 18 15 15 9 9 -165.5874 -35.9024 68.724 -161.5909 -142.8025 122.6906 -15.9755 79.8154 -14.6915 -153.3576 39.9877 -67.1073 -47.1831 66.4057 -52.0483 57.9003 -39.5069 71.5873 -165.6746 28.6286 -79.7064 -103.9817 147.6833 170.4827 91.8652 -45.4298 50.8335 -27.7839 -165.079 -1.8088 119.1183 -42.8494 68.1437 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00019 0.00042 0.00066 0.00081 0.00107 0.00169 0.00255 0.00311 0.00451 0.00517 0.00629 0.00776 0.00920 0.01099 0.01184 0.01210 0.01306 0.01347 0.01442 0.01499 0.01688 0.01725 0.01832 0.01982 0.02120 0.02158 0.02413 0.02528 0.02681 0.03075 0.05116 0.06013 0.06142 0.07210 0.08234 0.09597 0.39986 0.40615 0.45043 0.46138 0.47402 0.48220 0.49148 0.52861 0.54154 0.54272 0.54314 0.54356 Angle between quadratic step and forces= 74.55 degrees. 1 2 3 0.00158691 0.00000391 0.00000000 0.00000698 0.00000115 0.00000115 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 1.85447 1.81707 3.46304 3.39774 3.63608 1.84421 1.83562 3.74589 3.14128 1.88280 1.81579 1.88421 1.84697 1.81617 3.50644 3.15620 1.82362 1.84537 1.81655 1.85767 1.95519 2.08491 2.77138 2.66809 2.20231 1.79607 1.86413 1.85875 1.81425 2.15316 1.74177 1.86344 1.80110 1.82921 1.81016 1.89153 2.81157 1.36066 1.96494 2.18867 1.75342 2.25401 1.87318 2.90723 2.92427 2.95521 2.96038 3.00635 3.06413 3.10970 3.03457 -2.89005 -0.62661 1.19946 -2.82029 -2.49237 2.14136 -0.27882 1.39304 -0.25641 -2.67659 0.69792 -1.17124 -0.82350 1.15900 -0.90841 1.01055 -0.68953 1.24943 -2.89157 0.49966 -1.39114 -1.81482 2.57756 2.97548 1.60335 -0.79290 0.88721 -0.48492 -2.88117 -0.03157 2.07901 -0.74786 1.18933 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 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 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00102 0.00001 -0.00101 0.00005 -0.00011 0.00345 0.00007 -0.00007 0.00001 0.00004 -0.00007 0.00001 0.00064 -0.00003 0.00006 -0.00000 -0.00003 0.00006 -0.00024 0.00046 0.00131 -0.00326 -0.00027 0.00084 -0.00021 -0.00022 -0.00056 -0.00134 0.00072 -0.00109 -0.00026 -0.00106 0.00006 -0.00088 -0.00059 -0.00028 -0.00017 0.00064 -0.00105 0.00022 0.00023 -0.00020 -0.00017 0.00022 0.00023 -0.00036 0.00001 0.00078 0.00026 0.00002 -0.00218 -0.00058 -0.00278 0.00237 0.00364 0.00248 0.00154 0.00281 0.00165 0.00212 0.00243 0.00141 0.00005 -0.00457 -0.00557 0.00416 0.00412 0.00348 -0.00115 -0.00056 -0.00132 -0.00073 -0.00094 -0.00034 0.00001 -0.00131 -0.00070 -0.00035 -0.00218 -0.00392 0.00380 0.00229 0.00002 -0.00001 0.00102 0.00001 -0.00101 0.00005 -0.00011 0.00345 0.00008 -0.00007 0.00001 0.00004 -0.00007 0.00001 0.00064 -0.00002 0.00006 -0.00000 -0.00003 0.00006 -0.00024 0.00046 0.00131 -0.00326 -0.00027 0.00084 -0.00021 -0.00022 -0.00057 -0.00134 0.00072 -0.00109 -0.00026 -0.00106 0.00006 -0.00088 -0.00059 -0.00028 -0.00017 0.00064 -0.00105 0.00022 0.00023 -0.00020 -0.00017 0.00022 0.00023 -0.00036 0.00001 0.00078 0.00027 0.00002 -0.00218 -0.00058 -0.00278 0.00237 0.00364 0.00248 0.00154 0.00281 0.00165 0.00212 0.00243 0.00141 0.00006 -0.00457 -0.00557 0.00416 0.00412 0.00348 -0.00115 -0.00056 -0.00132 -0.00073 -0.00094 -0.00034 0.00001 -0.00131 -0.00070 -0.00035 -0.00218 -0.00392 0.00380 0.00229 1.85449 1.81706 3.46406 3.39775 3.63507 1.84426 1.83552 3.74935 3.14136 1.88273 1.81580 1.88425 1.84690 1.81618 3.50708 3.15618 1.82368 1.84536 1.81651 1.85773 1.95495 2.08537 2.77268 2.66483 2.20204 1.79691 1.86392 1.85853 1.81369 2.15182 1.74249 1.86235 1.80084 1.82815 1.81022 1.89065 2.81098 1.36038 1.96476 2.18931 1.75236 2.25423 1.87341 2.90703 2.92410 2.95543 2.96061 3.00599 3.06414 3.11049 3.03484 -2.89003 -0.62880 1.19888 -2.82308 -2.49000 2.14500 -0.27634 1.39458 -0.25360 -2.67494 0.70004 -1.16881 -0.82209 1.15905 -0.91298 1.00498 -0.68537 1.25355 -2.88809 0.49851 -1.39170 -1.81614 2.57683 2.97454 1.60301 -0.79289 0.88591 -0.48562 -2.88152 -0.03375 2.07509 -0.74407 1.19162 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000006 0.006646 0.001588 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.219227e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 297.8748444221 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) -0.0146042315 0.000000 0.981344 0.000000 0.961550 1.556153 0.000000 3.627780 3.447504 4.586456 0.000000 2.874549 2.382271 3.687154 2.298226 0.000000 3.263674 2.366722 3.877311 3.135709 2.374723 0.000000 4.293508 3.591138 4.992861 2.994714 3.412089 1.662296 0.000000 5.223357 4.493329 5.930655 3.512551 4.007054 2.360603 0.960877 0.000000 2.798557 3.254854 3.419785 3.034081 4.142478 4.283847 4.233181 5.070991 0.000000 1.832562 2.381197 2.452738 3.084976 3.604856 3.817653 4.137178 5.048349 0.977375 0.000000 4.083935 3.552483 4.893914 2.138928 3.155915 2.120814 0.997080 1.572098 3.575174 3.622322 0.000000 3.265914 3.906584 3.789773 3.602235 4.728751 5.167011 5.163355 5.981766 0.961077 1.553207 4.455106 0.000000 3.063450 2.862807 3.938920 1.924131 0.971371 3.169991 3.924072 4.507192 3.890641 3.470212 3.432426 4.327797 0.000000 2.413090 2.488828 3.242194 2.388488 1.517491 3.523328 4.395115 5.105231 3.483566 2.936562 3.899649 3.800918 0.965018 0.000000 3.970584 3.787729 4.891735 0.975914 3.085154 3.260862 2.653589 3.141133 2.797314 3.080557 1.670191 3.454582 2.855839 3.226630 0.000000 3.538510 3.557986 4.408390 1.535546 3.417444 3.564538 3.093817 3.743206 1.855528 2.296211 2.184383 2.515609 3.140571 3.219852 0.976527 0.000000 2.756335 1.798006 3.286941 3.418392 1.982242 0.996336 2.642193 3.336269 4.417907 3.766237 2.951962 5.216257 2.880994 3.087716 3.762426 3.968087 0.000000 3.448898 2.481812 3.790919 4.321939 2.694278 1.577074 3.177350 3.721277 5.325232 4.636820 3.687694 6.124218 3.649537 3.874018 4.661909 4.908189 0.961274 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.3624,1.5884,-.5861;.3852,1.632,-.6648;1.7127,2.2744,-1.1617;-.0591,-1.1476,1.3255;-.6383,1.0747,1.4129;-1.7538,.6196,-.6335;-2.0537,-.9931,-.9029;-2.883,-1.4506,-.7412;2.1748,-1.086,-.7267;1.9886,-.1267,-.7437;-1.3618,-1.4446,-.3448;3.0848,-1.1822,-.4327;.0114,.6533,1.9994;.8502,1.0283,1.7045;-.1126,-1.8749,.677;.7269,-1.8066,.1827;-1.3844,1.5071,-.3719;-2.0368,2.1709,-.6123; 1.6245310 1.4409748 1.1499804 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= 5.09D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.842162369327 -458.842162369 1 4.573781041330e+02 -1.681248101549e+03 4.671675948564e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5470 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929633. 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= 2.63D+01 1.30D+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= 1.52D+00 2.34D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 1.26D-02 1.40D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 3.06D-05 6.74D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 4.40D-08 2.42D-05. 28 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 3.16D-11 7.03D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 2.17D-14 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 301 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 55.852 -0.105 53.936 0.746 -0.565 47.885 65.320 -0.037 61.987 1.074 -1.312 56.039 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1369.400S Fri Sep 30 02:33:37 2022 -19.14620 -19.14611 -19.12544 -19.12307 -19.12155 -19.10348 -1.04195 -1.03037 -1.01614 -1.01198 -1.00984 -0.98781 -0.56797 -0.55870 -0.54165 -0.53360 -0.52817 -0.51282 -0.44315 -0.43080 -0.40439 -0.39544 -0.39168 -0.36501 -0.34556 -0.34101 -0.32249 -0.31846 -0.31644 -0.30082 -0.00677 0.02595 0.04007 0.05487 0.06120 0.09982 0.11300 0.11535 0.11806 0.13152 0.14321 0.15269 0.16092 0.16690 0.17283 0.18546 0.19854 0.20166 0.21373 0.21769 0.22984 0.23581 0.24661 0.24858 0.25652 0.26036 0.26987 0.27720 0.29245 0.30279 0.31033 0.33121 0.36581 0.38190 0.42511 0.45314 0.49529 0.49962 0.50785 0.52047 0.53970 0.54766 0.55667 0.58435 0.58825 0.60723 0.62085 0.64215 0.90840 0.92560 0.95675 0.97160 0.97902 0.98641 0.99770 1.00347 1.00824 1.02263 1.02565 1.04361 1.05860 1.05978 1.07423 1.09249 1.09588 1.12103 1.20426 1.23266 1.24771 1.26227 1.28113 1.29287 1.31441 1.31732 1.33450 1.35263 1.37967 1.39367 1.41389 1.42298 1.44472 1.49344 1.50189 1.53397 1.55958 1.58851 1.60677 1.61365 1.66372 1.68806 1.69328 1.73707 1.74067 1.76990 1.81563 1.84142 2.00845 2.02098 2.02508 2.03154 2.04819 2.17454 2.24160 2.27789 2.29380 2.30794 2.33028 2.40439 2.45857 2.47111 2.47632 2.48705 2.54793 2.64719 2.65431 2.67824 2.72697 2.75327 2.76567 2.79654 3.06355 3.07768 3.09520 3.10440 3.11850 3.12775 3.13096 3.13906 3.16217 3.16521 3.18401 3.21677 3.28830 3.29887 3.31591 3.32548 3.35587 3.36297 3.66577 3.67941 3.69614 3.71048 3.71424 3.76791 3.88392 3.89371 3.90278 3.90803 3.92033 3.93138 4.95546 4.96629 4.97522 4.99153 5.02380 5.04590 5.35633 5.37041 5.38037 5.40724 5.43870 5.46415 5.62457 5.63963 5.65003 5.66961 5.67629 5.69083 49.86025 49.86418 49.89537 49.90242 49.92428 49.95170 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 -0.698094 0.384123 0.294815 0.358481 0.317619 0.415844 -0.688105 0.273939 -0.659235 0.386339 0.405769 0.267381 -0.572837 0.273368 -0.697589 0.379272 -0.748492 0.307402 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.019156 -0.008397 -0.005516 0.018151 0.040164 -0.025246 0.00000 -8.72497509e-03 1.46341863e+00 -6.64016750e-01 5.58520470e+01 -1.04612983e-01 5.39355994e+01 7.46228993e-01 -5.65385768e-01 4.78849221e+01 -0.0010 -0.0006 0.0011 0.9857 3.9118 4.7494 41.6187 57.7126 65.2119 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 41.6119 57.7113 65.2091 76.2528 88.5135 160.6353 192.0514 202.1647 212.4033 223.8928 233.9827 242.3799 258.4330 278.9580 295.4496 316.5471 346.5791 399.5915 434.3048 465.7481 513.7295 555.6863 576.1178 674.1150 719.3926 750.0063 752.2357 878.4296 900.3943 1055.9588 1645.1968 1654.3473 1655.8009 1687.4822 1703.4324 1724.3162 3143.7460 3259.3899 3490.8963 3568.5158 3599.2670 3629.8847 3700.8917 3837.8986 3883.2456 3886.6917 3889.4860 3890.7789 3.4912 4.9504 4.6838 6.1199 7.2516 4.3637 3.4551 5.2379 1.3262 5.1154 1.2850 2.3715 1.6841 1.3325 3.4634 4.0916 1.0729 1.0758 1.0635 1.0431 1.0747 1.0576 1.0775 1.0567 1.0576 1.0622 1.0542 1.0529 1.0556 1.0491 1.0769 1.0759 1.0736 1.0735 1.0672 1.0684 1.0693 1.0654 1.0625 1.0607 1.0477 1.0798 1.0562 1.0714 1.0677 1.0665 1.0663 1.0693 0.0036 0.0097 0.0117 0.0210 0.0335 0.0663 0.0751 0.1261 0.0353 0.1511 0.0414 0.0821 0.0663 0.0611 0.1781 0.2416 0.0759 0.1012 0.1182 0.1333 0.1671 0.1924 0.2107 0.2829 0.3225 0.3520 0.3515 0.4787 0.5042 0.6892 1.7174 1.7349 1.7342 1.8010 1.8245 1.8716 6.2266 6.6684 7.6287 7.9586 7.9969 8.3823 8.5236 9.2976 9.4860 9.4922 9.5045 9.5370 2.3900 7.7324 1.6813 1.6518 0.9189 1.3616 4.1170 3.1379 86.6413 33.7062 25.4693 16.1494 33.6625 141.6890 47.9631 52.5131 43.5279 41.6148 76.9190 17.9920 162.5181 27.8287 99.3269 210.1633 46.4721 268.8102 294.5679 74.8071 139.5587 104.8203 73.6953 153.5837 47.2088 27.8149 66.1131 41.5993 888.7322 1343.4921 576.9091 532.6638 160.9790 733.5010 283.3678 114.4150 57.1662 82.8849 66.4014 67.1107 0.01 -0.01 0.29 0.02 0.00 0.09 0.13 0.19 0.60 0.05 0.05 0.01 -0.12 0.03 0.07 0.02 -0.03 -0.09 -0.01 -0.06 0.06 -0.01 -0.03 0.14 -0.07 -0.03 -0.18 0.00 -0.02 -0.05 0.01 -0.03 0.07 -0.03 -0.13 -0.32 0.02 0.08 -0.05 -0.06 0.06 -0.31 0.04 0.02 0.05 0.01 0.01 -0.00 -0.00 0.00 -0.16 0.03 -0.03 -0.35 -0.07 -0.02 -0.03 -0.07 0.04 0.02 -0.06 -0.02 -0.02 -0.03 0.02 0.16 0.01 0.03 0.09 0.06 0.02 -0.01 0.31 0.01 -0.20 0.30 -0.10 -0.55 -0.21 -0.07 -0.10 -0.18 -0.06 -0.10 0.17 0.02 -0.02 -0.14 -0.08 -0.33 0.04 0.06 0.07 0.02 0.03 -0.02 -0.02 -0.00 0.19 -0.03 -0.02 0.18 -0.04 0.03 0.11 -0.09 -0.01 0.14 -0.18 -0.16 0.08 -0.18 -0.10 0.03 -0.11 -0.03 0.27 0.04 0.07 -0.08 -0.04 0.04 0.19 -0.15 0.07 0.03 -0.00 0.05 -0.09 0.03 -0.03 -0.16 0.17 -0.09 0.11 0.05 -0.12 0.04 0.01 0.07 -0.09 0.11 0.04 0.33 0.23 0.07 -0.10 0.09 0.02 -0.56 -0.01 0.06 -0.07 0.03 -0.05 -0.02 -0.19 0.07 0.07 -0.15 0.07 -0.05 -0.01 0.21 0.02 -0.00 0.22 -0.06 0.06 0.22 0.07 -0.08 -0.21 0.06 0.17 -0.09 -0.07 0.06 0.00 -0.06 0.01 -0.02 0.02 -0.02 0.02 -0.08 -0.17 0.13 0.20 -0.14 0.14 0.12 -0.06 -0.08 0.06 -0.15 0.13 0.12 0.26 -0.12 -0.20 0.22 -0.20 -0.41 -0.12 -0.23 0.08 -0.14 -0.18 0.05 0.03 0.02 -0.10 -0.04 -0.02 -0.03 -0.09 -0.08 -0.06 -0.09 0.07 -0.05 0.00 -0.05 0.03 0.08 -0.18 0.01 -0.25 -0.05 -0.05 -0.02 0.24 0.02 0.19 0.19 0.24 0.21 0.12 0.12 0.06 -0.05 -0.01 -0.05 -0.08 -0.05 0.20 0.08 0.14 0.09 0.07 -0.04 -0.23 -0.14 -0.14 -0.24 -0.10 -0.12 0.15 -0.22 0.05 0.15 -0.18 0.05 -0.09 0.29 -0.07 -0.10 0.24 -0.18 -0.17 -0.12 -0.04 -0.18 -0.11 -0.00 -0.18 -0.14 -0.07 0.03 -0.11 0.06 0.03 -0.04 0.40 0.07 0.02 -0.13 0.01 0.04 0.00 -0.00 0.10 0.10 -0.07 0.10 0.03 -0.14 0.09 -0.00 0.03 0.04 -0.02 -0.07 0.17 0.05 0.11 -0.06 0.29 0.07 -0.11 0.12 0.03 -0.00 -0.06 0.04 0.08 -0.04 0.08 0.04 -0.22 0.21 0.05 -0.54 0.03 -0.04 0.05 0.02 -0.02 0.07 0.04 -0.25 -0.19 0.05 -0.25 -0.11 -0.03 0.14 -0.05 0.03 -0.02 0.07 0.03 -0.01 0.03 0.03 -0.00 0.03 -0.15 0.01 0.03 -0.17 0.01 0.11 0.05 -0.07 -0.05 -0.32 -0.00 0.57 -0.01 0.24 -0.00 -0.04 0.30 0.01 0.10 -0.17 -0.18 0.06 0.01 -0.24 0.02 -0.01 0.06 0.02 -0.02 0.04 -0.08 -0.17 0.06 -0.09 -0.18 0.06 -0.07 -0.30 -0.09 0.03 0.29 -0.09 -0.01 -0.07 -0.22 0.10 -0.15 0.05 0.12 0.07 0.07 0.10 0.18 0.29 -0.16 0.12 0.07 -0.17 0.12 0.11 0.18 0.11 0.08 -0.17 0.10 0.09 -0.04 -0.13 -0.23 -0.02 -0.08 -0.10 0.02 0.25 -0.05 0.03 0.20 -0.05 0.13 -0.14 0.07 0.18 -0.10 0.03 -0.00 0.02 0.02 -0.00 0.04 0.01 0.02 -0.12 -0.12 0.02 0.05 0.03 0.02 -0.06 -0.02 -0.02 0.02 -0.03 0.00 -0.00 0.02 0.01 -0.11 -0.26 0.04 -0.00 -0.10 -0.10 -0.03 -0.06 -0.06 -0.01 0.09 -0.25 0.13 0.85 0.01 -0.05 -0.00 0.00 0.04 0.08 -0.02 0.03 0.06 -0.09 0.07 -0.06 0.01 0.01 -0.03 -0.02 0.02 0.09 -0.05 -0.18 -0.00 -0.06 -0.17 0.02 -0.04 -0.07 0.14 -0.16 -0.15 0.11 -0.08 0.10 -0.03 0.09 -0.03 0.05 -0.06 0.06 -0.05 -0.13 0.16 -0.16 0.16 0.24 -0.12 0.01 0.21 -0.08 -0.17 -0.06 -0.02 0.18 0.38 -0.16 -0.05 0.13 -0.05 -0.05 -0.04 -0.28 -0.13 -0.19 0.15 -0.14 -0.15 0.14 0.15 -0.07 0.09 0.27 0.00 -0.03 -0.01 0.03 -0.08 -0.01 0.06 -0.08 0.02 0.51 0.51 -0.05 -0.01 0.01 -0.18 -0.03 0.16 0.10 -0.06 0.04 0.03 0.00 0.01 -0.01 0.12 0.14 -0.01 -0.04 0.00 0.05 -0.03 -0.20 0.03 -0.02 0.01 -0.11 -0.02 0.31 -0.03 0.00 0.02 -0.11 -0.09 -0.33 -0.01 0.01 -0.02 -0.02 0.08 -0.03 0.05 -0.03 0.05 0.09 -0.07 -0.17 -0.15 0.15 0.06 -0.16 0.04 0.10 -0.25 -0.16 -0.37 0.04 0.01 -0.04 0.04 0.05 -0.05 0.13 -0.11 -0.02 0.04 0.07 -0.03 -0.07 0.43 0.50 0.07 -0.13 -0.03 -0.05 -0.15 0.06 0.05 0.05 -0.05 0.06 -0.03 0.02 0.00 0.03 -0.02 0.01 0.14 0.16 -0.03 -0.04 0.01 -0.01 -0.18 0.03 0.08 -0.08 0.00 0.12 -0.09 -0.15 0.09 -0.02 -0.00 0.08 -0.02 0.07 0.05 -0.17 -0.21 -0.01 0.05 -0.00 -0.09 0.09 0.20 0.07 0.01 0.03 -0.01 -0.07 -0.09 -0.09 0.30 0.58 -0.02 0.05 -0.02 -0.03 0.04 0.02 0.04 -0.01 -0.10 -0.09 0.05 0.19 0.01 -0.04 -0.02 -0.04 0.02 -0.07 0.01 -0.00 0.05 0.00 0.00 0.04 -0.08 0.07 0.06 0.07 0.01 -0.54 -0.03 -0.05 -0.00 -0.01 0.12 -0.09 0.14 0.10 0.28 0.06 -0.02 0.06 0.16 -0.08 -0.24 0.01 0.04 -0.09 -0.04 -0.00 -0.08 -0.09 0.25 0.42 -0.02 0.00 0.00 -0.09 -0.01 -0.06 0.01 0.05 -0.10 -0.05 0.10 0.12 -0.00 0.00 0.00 0.08 -0.07 0.15 0.07 -0.01 0.05 0.08 0.01 0.05 0.01 0.02 -0.04 -0.24 -0.00 0.58 -0.11 0.04 0.01 -0.11 0.03 0.05 -0.13 -0.08 -0.15 0.11 0.07 0.01 -0.21 -0.03 0.14 0.07 0.21 0.04 -0.16 -0.11 -0.08 -0.08 -0.35 -0.36 -0.05 -0.06 0.04 -0.09 -0.07 0.03 -0.15 -0.09 -0.11 -0.01 -0.01 -0.05 -0.04 -0.03 -0.05 -0.14 0.03 -0.29 0.17 0.02 0.06 0.16 0.04 0.05 0.19 0.13 0.08 0.35 0.24 -0.07 0.08 0.02 -0.01 0.06 -0.21 0.03 -0.12 0.07 -0.07 0.21 -0.07 0.15 -0.20 -0.23 0.09 -0.22 -0.14 -0.08 -0.11 0.26 -0.06 -0.10 0.14 -0.35 -0.05 -0.00 0.02 0.13 0.03 0.05 -0.16 0.19 -0.08 -0.09 -0.20 0.08 0.01 -0.03 0.00 -0.14 0.16 -0.19 0.20 -0.04 0.12 0.14 0.09 0.02 -0.11 -0.20 -0.03 0.11 -0.06 -0.24 -0.02 -0.01 -0.00 -0.03 -0.12 0.04 -0.15 0.25 0.24 -0.04 0.03 -0.03 0.36 0.25 -0.26 -0.03 0.00 0.07 -0.01 0.00 -0.01 -0.01 -0.05 -0.11 -0.01 -0.00 0.00 0.07 0.01 -0.05 -0.03 -0.03 -0.01 -0.04 -0.07 0.07 0.00 0.00 -0.04 0.23 -0.06 0.55 0.02 -0.01 0.01 0.01 0.05 -0.01 -0.01 0.01 0.02 0.16 0.04 -0.37 0.02 0.01 0.00 0.03 0.19 -0.02 0.21 -0.05 0.05 0.03 0.08 -0.08 0.04 0.08 0.02 0.04 -0.06 0.05 -0.02 0.02 0.01 0.00 -0.06 -0.11 -0.01 -0.04 0.02 -0.51 -0.13 -0.22 -0.00 -0.02 -0.05 0.10 0.64 -0.08 -0.00 0.00 0.00 0.03 -0.05 0.05 0.01 0.01 -0.01 0.10 -0.21 0.11 -0.01 -0.03 0.01 -0.01 -0.09 -0.18 0.01 -0.02 -0.02 0.00 -0.06 0.03 -0.06 0.16 0.16 0.32 0.08 -0.11 -0.17 -0.26 0.03 -0.00 0.04 -0.07 0.01 -0.02 -0.00 -0.02 0.03 0.00 -0.00 0.01 0.01 -0.06 0.00 0.06 -0.03 0.02 0.08 0.02 0.07 -0.05 0.03 -0.02 -0.01 -0.19 0.68 0.27 -0.03 -0.00 0.01 -0.09 -0.28 -0.14 0.01 0.01 0.00 0.04 0.05 0.01 -0.03 -0.01 -0.01 -0.00 0.25 -0.17 0.31 -0.13 0.05 0.07 0.10 -0.10 0.01 0.11 0.07 0.30 -0.14 0.09 0.00 0.00 0.01 -0.22 0.31 -0.27 0.01 0.01 0.00 0.08 0.03 0.21 -0.24 -0.22 0.12 -0.00 -0.18 -0.04 -0.00 -0.01 0.00 0.01 0.02 0.06 0.02 0.00 0.01 -0.06 0.00 -0.14 0.00 0.01 0.01 -0.27 -0.30 -0.12 -0.04 0.01 -0.01 0.00 0.23 -0.41 0.49 -0.16 0.12 0.02 -0.06 0.06 0.04 -0.14 -0.13 -0.13 0.04 -0.00 -0.01 0.02 -0.01 0.18 -0.29 0.14 0.01 0.01 -0.02 0.02 0.02 0.30 0.18 0.19 -0.10 -0.02 -0.14 0.03 0.00 0.00 0.01 -0.01 0.05 0.04 -0.01 -0.00 0.00 0.01 -0.04 0.05 -0.00 -0.02 0.03 0.21 0.11 -0.19 -0.00 0.00 0.01 -0.00 0.08 0.03 0.05 -0.05 -0.02 -0.07 -0.38 0.41 0.02 -0.40 -0.31 0.03 0.03 -0.13 0.02 -0.03 0.01 -0.14 0.23 -0.09 0.01 -0.02 0.01 -0.07 -0.03 -0.13 -0.15 -0.06 0.19 0.05 0.12 -0.08 0.01 0.01 -0.00 -0.03 0.10 0.01 -0.00 0.02 -0.02 0.00 0.39 0.02 -0.02 0.01 0.02 0.11 0.07 -0.15 -0.00 -0.01 -0.00 -0.01 0.06 0.09 -0.03 0.02 0.02 -0.35 -0.14 0.17 -0.10 0.07 0.18 0.20 -0.11 0.17 -0.03 0.03 0.00 0.12 -0.22 0.05 0.00 -0.00 -0.01 0.02 -0.00 -0.02 0.16 -0.00 -0.25 0.00 -0.01 -0.00 0.02 -0.02 -0.03 -0.09 0.38 0.18 -0.01 -0.01 -0.00 0.14 0.31 0.27 0.02 0.01 -0.01 -0.28 -0.28 -0.01 0.01 -0.01 -0.01 -0.01 0.17 0.34 -0.13 0.03 -0.04 0.38 -0.15 0.16 0.06 -0.20 -0.23 0.25 -0.10 0.07 -0.03 0.01 -0.01 0.14 -0.27 0.06 0.00 0.01 0.00 0.05 0.02 0.00 0.09 0.23 0.02 -0.02 -0.07 0.03 -0.01 0.02 0.01 0.05 -0.21 -0.10 -0.01 0.02 0.01 -0.08 -0.22 -0.14 0.01 0.02 0.01 -0.24 -0.29 -0.18 0.01 -0.01 -0.02 -0.00 0.03 0.21 -0.12 0.10 0.02 -0.23 0.16 -0.16 0.02 -0.35 -0.26 0.08 0.01 -0.13 0.00 0.00 0.03 -0.07 0.10 -0.09 -0.00 0.01 -0.03 -0.07 0.00 0.41 0.03 -0.29 -0.25 -0.04 -0.05 0.07 0.01 0.01 0.02 0.00 -0.06 -0.09 0.00 0.01 -0.01 0.24 -0.24 0.37 -0.01 0.01 0.00 0.02 0.02 -0.06 -0.00 -0.02 -0.03 -0.03 0.52 0.56 0.08 0.02 0.06 -0.08 0.02 -0.03 -0.04 0.22 0.19 -0.02 0.07 -0.35 -0.00 -0.00 0.00 0.01 -0.02 0.01 0.01 -0.00 -0.00 -0.07 -0.01 0.21 -0.01 0.10 0.11 0.02 -0.03 -0.04 0.00 -0.00 -0.02 0.02 0.01 0.07 0.01 -0.01 0.00 -0.07 0.16 -0.10 -0.01 -0.04 -0.00 0.16 0.16 0.07 0.02 0.01 -0.02 0.01 -0.24 -0.10 -0.13 0.15 0.07 0.13 -0.29 0.31 -0.00 0.25 0.16 -0.04 -0.01 0.11 0.00 -0.01 -0.01 -0.03 0.05 -0.01 0.01 -0.01 -0.03 -0.28 -0.05 0.66 -0.06 0.10 0.16 0.01 0.13 0.01 -0.01 -0.01 -0.02 0.02 -0.07 -0.01 -0.00 0.02 -0.02 0.04 -0.04 0.05 0.01 0.00 -0.01 -0.04 -0.02 0.06 0.01 -0.00 -0.01 -0.00 0.05 0.13 -0.05 0.05 0.01 -0.08 0.17 -0.16 0.00 -0.20 -0.14 -0.23 -0.06 0.52 0.01 0.01 -0.01 0.04 -0.02 0.07 0.01 -0.02 0.00 -0.17 -0.04 0.23 0.04 -0.14 -0.16 0.05 0.13 -0.08 0.00 0.01 0.01 -0.02 -0.01 -0.07 0.00 -0.02 0.03 -0.27 0.36 -0.39 0.01 0.01 -0.02 0.01 0.01 -0.02 -0.01 -0.01 -0.01 -0.02 0.27 0.23 0.10 -0.05 0.01 0.16 -0.18 0.18 -0.01 0.08 0.06 -0.34 -0.05 0.57 0.01 -0.01 -0.00 -0.09 0.16 -0.05 -0.00 0.02 -0.00 0.13 0.04 -0.16 -0.04 -0.14 -0.05 -0.04 -0.14 0.05 -0.00 -0.00 -0.01 -0.01 0.04 0.03 -0.01 0.03 -0.02 0.16 -0.27 0.23 0.00 -0.01 -0.03 0.12 0.13 0.05 0.00 -0.00 -0.00 0.00 0.03 0.04 -0.02 0.01 -0.00 -0.29 0.20 -0.23 0.00 -0.14 -0.09 -0.10 -0.03 0.23 -0.00 -0.01 -0.03 0.00 -0.01 0.02 -0.00 0.00 -0.00 0.01 0.00 0.02 -0.16 0.49 0.61 -0.01 -0.01 0.01 0.01 0.00 0.01 -0.02 0.04 -0.03 0.01 -0.03 -0.02 0.16 0.00 0.22 0.01 0.01 -0.00 -0.06 -0.08 -0.05 -0.02 0.02 -0.02 -0.04 -0.28 0.25 0.31 -0.10 0.08 0.10 0.02 -0.03 -0.09 -0.07 0.05 0.02 -0.01 0.01 -0.00 -0.00 0.00 -0.02 0.03 -0.03 -0.04 -0.04 -0.01 0.60 0.12 0.17 0.04 0.04 -0.02 0.05 0.52 0.02 0.00 0.01 -0.01 0.06 -0.08 0.08 -0.01 -0.01 -0.00 0.02 0.07 0.05 -0.00 0.00 -0.00 -0.01 -0.00 0.01 0.02 -0.03 0.02 0.04 0.40 -0.27 -0.35 0.09 -0.10 0.08 0.01 -0.02 0.32 0.25 -0.19 0.09 -0.06 0.03 -0.00 -0.00 0.00 -0.02 0.03 -0.04 -0.02 -0.02 -0.01 0.35 0.06 0.11 0.05 0.05 -0.03 0.03 0.29 0.01 -0.01 -0.03 0.03 -0.19 0.23 -0.27 -0.01 -0.00 -0.00 0.02 0.06 0.04 -0.01 -0.00 -0.00 0.07 0.08 0.02 0.00 -0.01 0.01 0.02 0.10 -0.08 -0.10 0.03 -0.02 0.09 0.03 -0.04 -0.09 -0.06 0.06 -0.34 0.17 -0.10 -0.01 -0.04 0.03 -0.24 0.33 -0.28 0.00 0.00 -0.00 -0.02 -0.00 0.00 0.48 0.39 -0.22 -0.00 -0.01 -0.00 0.00 0.01 -0.01 0.06 -0.08 0.08 -0.01 -0.01 0.00 0.00 0.09 0.02 0.03 0.00 0.01 -0.16 -0.20 -0.10 0.01 -0.02 0.02 0.05 0.34 -0.27 -0.30 0.08 -0.08 -0.05 -0.02 0.03 -0.32 -0.22 0.21 -0.23 0.14 -0.07 0.01 0.02 -0.01 0.11 -0.13 0.14 -0.01 -0.01 -0.00 0.20 0.04 0.06 -0.24 -0.23 0.09 0.01 0.16 0.01 0.01 0.03 -0.03 0.19 -0.22 0.28 0.00 0.01 -0.00 -0.00 -0.06 -0.01 0.02 -0.00 0.01 -0.09 -0.12 -0.06 0.01 -0.01 0.01 0.01 0.10 -0.15 -0.12 0.04 -0.03 0.17 0.06 -0.07 -0.25 -0.18 0.14 0.51 -0.30 0.22 -0.01 -0.01 0.00 -0.06 0.06 -0.09 0.00 0.00 -0.00 -0.05 -0.01 0.00 0.15 0.19 -0.03 -0.00 -0.03 0.00 0.00 0.02 -0.02 0.15 -0.18 0.20 -0.01 -0.01 -0.00 0.05 0.16 0.10 -0.04 -0.00 -0.02 0.26 0.32 0.15 -0.00 0.00 -0.00 -0.00 -0.03 0.03 0.02 -0.00 0.01 0.61 0.14 -0.20 0.04 0.05 -0.02 -0.14 0.08 -0.07 0.01 0.01 -0.01 0.06 -0.08 0.08 0.01 0.00 -0.00 -0.11 -0.02 -0.00 -0.15 -0.15 0.04 -0.01 -0.08 -0.00 -0.01 -0.00 0.00 -0.01 -0.01 -0.04 -0.05 -0.03 -0.01 0.20 0.49 0.38 0.01 0.00 0.01 -0.07 -0.08 -0.04 -0.01 0.00 -0.00 0.09 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.05 -0.06 0.03 -0.02 0.02 0.23 0.56 0.18 0.03 -0.02 0.03 0.05 0.04 -0.00 -0.00 0.00 0.00 0.01 -0.04 -0.00 -0.52 0.36 -0.41 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.06 0.00 0.04 -0.02 -0.04 -0.01 0.03 -0.03 0.01 -0.01 0.00 -0.00 0.08 -0.00 0.01 -0.00 -0.00 0.00 0.01 0.02 0.03 0.02 -0.01 0.01 0.28 0.67 0.20 -0.03 0.02 -0.02 -0.04 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.45 -0.29 0.35 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.04 0.00 -0.02 -0.02 -0.04 -0.01 0.04 -0.05 0.01 -0.05 0.01 -0.01 0.92 -0.03 0.07 -0.06 -0.08 0.07 0.01 0.03 0.02 -0.07 0.05 -0.06 -0.04 -0.11 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.00 0.06 -0.31 0.01 0.02 -0.01 0.01 -0.04 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.09 -0.00 0.05 0.00 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 -0.00 0.33 -0.00 0.02 -0.02 -0.02 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.05 -0.00 -0.17 0.80 -0.03 -0.04 0.02 -0.03 0.13 -0.03 0.04 0.00 -0.00 0.00 -0.02 -0.01 0.00 -0.02 -0.00 0.01 0.37 0.01 -0.23 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.07 0.00 -0.00 0.00 0.00 -0.00 0.01 0.52 0.50 -0.06 0.04 -0.05 0.01 0.02 0.01 0.00 -0.00 0.00 0.02 0.01 -0.00 -0.00 0.02 0.00 0.07 -0.29 0.01 -0.08 0.04 -0.06 -0.04 0.01 -0.01 0.00 -0.00 0.00 0.04 0.01 -0.01 -0.03 -0.03 -0.01 0.50 0.00 -0.32 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.03 -0.47 -0.44 0.12 -0.07 0.10 -0.01 -0.02 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.00 0.07 -0.32 0.01 0.01 -0.00 0.00 -0.04 0.02 -0.01 -0.00 0.01 -0.01 -0.06 -0.02 0.01 -0.03 0.03 0.05 0.56 0.03 -0.33 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.09 -0.00 0.01 -0.01 -0.02 0.01 0.01 0.15 0.13 0.66 -0.39 0.54 -0.01 -0.04 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.03 0.03 -0.04 -0.23 -0.07 0.05 0.00 -0.01 -0.01 -0.06 -0.01 0.03 -0.00 0.00 0.00 0.02 -0.02 0.01 -0.00 -0.00 0.00 0.04 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.01 0.14 -0.11 0.15 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.02 -0.00 0.01 -0.06 -0.02 0.01 0.85 0.36 -0.27 -0.00 0.00 0.00 0.01 0.00 -0.01 -0.00 0.00 -0.00 0.02 -0.02 0.01 -0.03 -0.04 0.03 0.09 -0.02 0.02 0.36 0.66 -0.55 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.02 -0.01 0.00 0.00 -0.00 -0.02 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.09 0.01 -0.03 0.00 0.00 -0.00 -0.02 -0.01 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.02 -0.00 0.21 -0.22 0.08 -0.01 -0.01 0.01 0.05 -0.01 0.01 0.12 0.22 -0.18 0.00 -0.00 -0.00 0.03 -0.02 0.02 0.04 0.03 0.02 -0.01 -0.01 0.00 0.19 0.10 -0.03 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.06 0.01 -0.02 -0.00 0.00 -0.00 0.01 0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.04 0.01 -0.61 0.65 -0.22 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.02 -0.03 0.03 -0.00 -0.01 -0.01 -0.01 0.00 -0.00 -0.01 -0.02 -0.01 -0.05 -0.03 0.01 0.85 0.45 -0.15 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.04 0.03 0.07 -0.01 0.02 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 -0.00 0.14 -0.14 0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.04 0.08 -0.07 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.05 -0.03 0.01 -0.06 0.02 -0.02 0.00 -0.14 -0.01 -0.00 0.00 -0.00 0.92 -0.12 0.30 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.03 0.03 -0.01 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 108.06339 1110.93058 1252.44469 1569.36696 0.99998 0.0055 0.00388 -0.00542 0.99977 -0.02078 -0.00399 0.02076 0.99978 asymmetric 1 0.07797 0.06916 0.05519 1.62453 1.44097 1.14998 393689.6 59.87 83.03 93.82 109.71 127.35 231.12 276.32 290.87 305.60 322.13 336.65 348.73 371.83 401.36 425.09 455.44 498.65 574.92 624.87 670.11 739.14 799.51 828.91 969.90 1035.05 1079.09 1082.30 1263.86 1295.47 1519.29 2367.07 2380.24 2382.33 2427.91 2450.86 2480.91 4523.15 4689.54 5022.62 5134.30 5178.54 5222.59 5324.76 5521.88 5587.12 5592.08 5596.10 5597.96 0.149948 0.164718 0.165663 0.109527 -458.692214 -458.677444 -458.676500 -458.732636 103.362 49.299 118.148 0.000 0.000 0.000 0.889 2.981 39.949 0.889 2.981 29.170 101.585 43.337 49.029 1 0.594 1.981 5.181 2 0.596 1.974 4.534 3 0.597 1.971 4.293 4 0.599 1.965 3.985 5 0.601 1.957 3.693 6 0.622 1.891 2.542 7 0.634 1.851 2.208 8 0.639 1.837 2.113 9 0.643 1.822 2.023 10 0.649 1.805 1.927 11 0.654 1.789 1.848 12 0.659 1.775 1.785 13 0.667 1.749 1.672 14 0.679 1.712 1.540 15 0.690 1.682 1.443 16 0.703 1.642 1.328 17 0.725 1.582 1.182 18 0.766 1.471 0.964 19 0.795 1.395 0.845 20 0.823 1.326 0.750 21 0.869 1.220 0.625 22 0.911 1.127 0.533 23 0.933 1.083 0.493 0.418033e-50 -50.378789 -116.001449 0.391418e+19 18.592641 42.811138 0.178982e-63 -63.747191 -146.783333 1 0.497158e+01 0.696494 1.603737 2 0.357914e+01 0.553778 1.275121 3 0.316477e+01 0.500343 1.152082 4 0.270233e+01 0.431738 0.994113 5 0.232346e+01 0.366135 0.843057 6 0.125829e+01 0.099781 0.229753 7 0.104134e+01 0.017591 0.040505 8 0.985480e+00 -0.006352 -0.014626 9 0.934184e+00 -0.029568 -0.068082 10 0.882022e+00 -0.054521 -0.125539 11 0.840286e+00 -0.075573 -0.174013 12 0.808099e+00 -0.092535 -0.213070 13 0.752152e+00 -0.123695 -0.284817 14 0.689591e+00 -0.161408 -0.371656 15 0.645324e+00 -0.190222 -0.438003 16 0.595073e+00 -0.225430 -0.519071 17 0.533522e+00 -0.272848 -0.628255 18 0.446179e+00 -0.350491 -0.807035 19 0.399839e+00 -0.398115 -0.916694 20 0.363451e+00 -0.439554 -1.012109 21 0.316002e+00 -0.500310 -1.152006 22 0.280868e+00 -0.551498 -1.269871 23 0.265525e+00 -0.575894 -1.326045 0.167586e+06 5.224239 12.029254 1 0.549666e+01 0.740099 1.704140 2 0.411389e+01 0.614253 1.414369 3 0.370403e+01 0.568674 1.309421 4 0.324819e+01 0.511642 1.178099 5 0.287665e+01 0.458887 1.056627 6 0.185399e+01 0.268108 0.617341 7 0.165515e+01 0.218838 0.503894 8 0.160507e+01 0.205493 0.473165 9 0.155958e+01 0.193006 0.444414 10 0.151388e+01 0.180093 0.414679 11 0.147779e+01 0.169614 0.390550 12 0.145028e+01 0.161451 0.371754 13 0.140318e+01 0.147113 0.338740 14 0.135178e+01 0.130907 0.301425 15 0.131636e+01 0.119375 0.274870 16 0.127725e+01 0.106275 0.244706 17 0.123119e+01 0.090327 0.207985 18 0.117013e+01 0.068235 0.157116 19 0.114021e+01 0.056985 0.131214 20 0.111814e+01 0.048496 0.111667 21 0.109149e+01 0.038019 0.087541 22 0.107349e+01 0.030797 0.070912 23 0.106613e+01 0.027810 0.064036 0.100000e+01 0.000000 0.000000 0.441542e+08 7.644972 17.603198 0.528969e+06 5.723431 13.178686 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0222 3.7196 -1.6878 4.0847 -23.8877 -37.2249 -48.6523 0.3904 1.3516 -4.8032 12.7006 -0.6366 -12.0640 0.3904 1.3516 -4.8032 -0.4390 33.1993 -12.5124 -6.0602 -2.1779 -3.4439 4.5302 8.9053 -15.2047 -4.2606 -373.3365 -466.8495 -350.6445 -3.8665 13.5928 0.4004 -16.0269 1.1635 -25.3235 -112.5433 -147.4051 -129.9680 -17.6404 1.7519 10.7531 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8421624 1.742E-9 1.258E-5 0.1499484 0.1647185 -458.6774439 -458.6764997 -458.7326356 4.0297579,1.9266964,-5.9564543,-1.9288779,6.485461,-5.0265575 C01 [X(H12O6)] -0.9964958 -1.2495335 0.1680793 -0.6545772 0.1157212 -0.179839 0.0482743 -0.732324 0.0019521 -0.1743812 -0.004061 -0.7527254 0.4354072 -0.2158398 0.1864367 -0.2001288 0.4222691 -0.1803437 0.1925168 -0.1698195 0.4680328 0.2254324 -0.0933462 0.032275 -0.0377131 0.283936 0.0369761 0.0073827 0.0353964 0.2992586 0.3028387 0.0738161 0.0123888 0.0647819 0.4907127 0.1456457 -0.0049724 0.1763334 0.4210628 0.4923589 -0.0312935 -0.0735964 -0.0496619 0.2664117 0.0435215 -0.0490471 0.0386278 0.3428252 0.2496583 0.1185559 0.0030178 0.1145603 1.0093598 0.1695195 -0.0001942 0.1923532 0.3011712 -1.0148558 0.1048494 -0.0408096 0.0278626 -0.7892816 -0.1641332 -0.0098869 -0.187667 -0.5803286 0.2907712 -0.0603631 0.0023249 0.0024361 0.2088432 0.058668 -0.0272836 0.0611749 0.2934972 -0.618506 -0.154826 -0.0709607 -0.1752454 -0.6315505 0.0261466 -0.1043008 0.0455615 -0.8348892 0.4698529 0.2266558 0.1316445 0.2244019 0.4148107 0.1215924 0.1351971 0.1086774 0.4060069 1.051223 -0.1687909 0.0437151 -0.1418914 0.2674646 0.0250112 0.0286965 0.0383974 0.2734046 0.2426161 0.0460417 -0.0201339 0.0916779 0.213706 0.0384342 -0.0036956 0.0018195 0.3425597 -0.6628552 0.0331054 0.0025138 0.031741 -0.652508 -0.2094981 0.0149619 -0.177636 -0.6852791 0.3059745 -0.0339344 -0.0183951 -0.0049692 0.2562374 0.0565985 -0.0403617 0.0500487 0.3359285 -0.9624753 0.0212932 -0.0619452 0.0090819 -0.7177307 0.002951 -0.0519396 0.0035218 -0.7751575 0.3046917 -0.0230433 0.0834934 -0.0208603 0.4174623 -0.1729297 0.11338 -0.2020841 0.539874 -0.653627 0.0381754 0.0001691 -0.0395381 -1.0103275 -0.0108469 -0.0077815 -0.0049002 -0.7194463 0.1960716 0.0032232 -0.0322992 0.0551902 0.2825086 0.0107348 -0.0182904 -0.0057443 0.3242047 53.8420141|-0.4452878|54.2840836|3.2521319|-0.7464777|49.5464708 -0.000007246 -0.000016463 -0.000003989 0.000016879 0.000005076 0.000005906 -0.000000679 0.000001993 -0.000003696 -0.000025341 -0.000009073 0.000001863 0.000017863 0.000006475 -0.000010832 0.000010789 -0.000013297 -0.000005592 -0.000011225 -0.000017410 0.000009924 0.000011040 0.000000275 -0.000002159 -0.000000231 -0.000003859 0.000005688 0.000004368 0.000016008 -0.000004896 0.000007180 0.000002523 -0.000004124 -0.000004806 -0.000003871 -0.000006254 -0.000013466 -0.000008270 0.000008744 -0.000001842 0.000009585 -0.000002205 0.000034094 0.000008543 -0.000012151 -0.000014227 0.000006454 0.000019607 -0.000039809 0.000024072 0.000011763 0.000016656 -0.000008760 -0.000007597 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:-.0461,-2.028,.773;-.7992,-1.5876,.3236;-.4145,-2.7769,1.2505;1.1856,.9844,-.8299;-.0998,-.6764,-1.7634;-1.8692,.3362,-.5455;-1.5628,1.8993,-.0699;-1.8649,2.6966,-.5129;1.5619,-.0843,1.9847;1.0208,-.8304,1.6594;-.5665,1.9368,-.0566;2.4128,-.4537,2.2364;.8703,-.6455,-1.8026;1.1373,-1.3708,-1.2247;1.0798,1.6681,-.1417;1.3609,1.2174,.6777;-1.8287,-.6275,-.795;-2.7037,-.8807,-1.1022; 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:-.0461,-2.028,.773;-.7992,-1.5876,.3236;-.4145,-2.7769,1.2505;1.1856,.9844,-.8299;-.0998,-.6764,-1.7634;-1.8692,.3362,-.5455;-1.5628,1.8993,-.0699;-1.8649,2.6966,-.5129;1.5619,-.0843,1.9847;1.0208,-.8304,1.6594;-.5665,1.9368,-.0566;2.4128,-.4537,2.2364;.8703,-.6455,-1.8026;1.1373,-1.3708,-1.2247;1.0798,1.6681,-.1417;1.3609,1.2174,.6777;-1.8287,-.6275,-.795;-2.7037,-.8807,-1.1022; 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 CONF20 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 30 297.8748444221 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) -0.0146042315 0.000000 0.981344 0.000000 0.961550 1.556153 0.000000 3.627780 3.447504 4.586456 0.000000 2.874549 2.382271 3.687154 2.298226 0.000000 3.263674 2.366722 3.877311 3.135709 2.374723 0.000000 4.293508 3.591138 4.992861 2.994714 3.412089 1.662296 0.000000 5.223357 4.493329 5.930655 3.512551 4.007054 2.360603 0.960877 0.000000 2.798557 3.254854 3.419785 3.034081 4.142478 4.283847 4.233181 5.070991 0.000000 1.832562 2.381197 2.452738 3.084976 3.604856 3.817653 4.137178 5.048349 0.977375 0.000000 4.083935 3.552483 4.893914 2.138928 3.155915 2.120814 0.997080 1.572098 3.575174 3.622322 0.000000 3.265914 3.906584 3.789773 3.602235 4.728751 5.167011 5.163355 5.981766 0.961077 1.553207 4.455106 0.000000 3.063450 2.862807 3.938920 1.924131 0.971371 3.169991 3.924072 4.507192 3.890641 3.470212 3.432426 4.327797 0.000000 2.413090 2.488828 3.242194 2.388488 1.517491 3.523328 4.395115 5.105231 3.483566 2.936562 3.899649 3.800918 0.965018 0.000000 3.970584 3.787729 4.891735 0.975914 3.085154 3.260862 2.653589 3.141133 2.797314 3.080557 1.670191 3.454582 2.855839 3.226630 0.000000 3.538510 3.557986 4.408390 1.535546 3.417444 3.564538 3.093817 3.743206 1.855528 2.296211 2.184383 2.515609 3.140571 3.219852 0.976527 0.000000 2.756335 1.798006 3.286941 3.418392 1.982242 0.996336 2.642193 3.336269 4.417907 3.766237 2.951962 5.216257 2.880994 3.087716 3.762426 3.968087 0.000000 3.448898 2.481812 3.790919 4.321939 2.694278 1.577074 3.177350 3.721277 5.325232 4.636820 3.687694 6.124218 3.649537 3.874018 4.661909 4.908189 0.961274 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.3624,1.5884,-.5861;.3852,1.632,-.6648;1.7127,2.2744,-1.1617;-.0591,-1.1476,1.3255;-.6383,1.0747,1.4129;-1.7538,.6196,-.6335;-2.0537,-.9931,-.9029;-2.883,-1.4506,-.7412;2.1748,-1.086,-.7267;1.9886,-.1267,-.7437;-1.3618,-1.4446,-.3448;3.0848,-1.1822,-.4327;.0114,.6533,1.9994;.8502,1.0283,1.7045;-.1126,-1.8749,.677;.7269,-1.8066,.1827;-1.3844,1.5071,-.3719;-2.0368,2.1709,-.6123; 1.6245310 1.4409748 1.1499804 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= 5.09D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.842162369329 -458.842162369 1 4.573781081764e+02 -1.681248102470e+03 4.671675917333e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT24.900S Fri Sep 30 02:33:40 2022 -19.14620 -19.14611 -19.12544 -19.12307 -19.12155 -19.10348 -1.04195 -1.03037 -1.01614 -1.01198 -1.00984 -0.98781 -0.56797 -0.55870 -0.54165 -0.53360 -0.52817 -0.51282 -0.44315 -0.43080 -0.40439 -0.39544 -0.39168 -0.36501 -0.34556 -0.34101 -0.32249 -0.31846 -0.31644 -0.30082 -0.00677 0.02595 0.04007 0.05487 0.06120 0.09982 0.11300 0.11535 0.11806 0.13152 0.14321 0.15269 0.16092 0.16690 0.17283 0.18546 0.19854 0.20166 0.21373 0.21769 0.22984 0.23581 0.24661 0.24858 0.25652 0.26036 0.26987 0.27720 0.29245 0.30279 0.31033 0.33121 0.36581 0.38190 0.42511 0.45314 0.49529 0.49962 0.50785 0.52047 0.53970 0.54766 0.55667 0.58435 0.58825 0.60723 0.62085 0.64215 0.90840 0.92560 0.95675 0.97160 0.97902 0.98641 0.99770 1.00347 1.00824 1.02263 1.02565 1.04361 1.05860 1.05978 1.07423 1.09249 1.09588 1.12103 1.20426 1.23266 1.24771 1.26227 1.28113 1.29287 1.31441 1.31732 1.33450 1.35263 1.37967 1.39367 1.41389 1.42298 1.44472 1.49344 1.50189 1.53397 1.55958 1.58851 1.60677 1.61365 1.66372 1.68806 1.69328 1.73707 1.74067 1.76990 1.81563 1.84142 2.00845 2.02098 2.02508 2.03154 2.04819 2.17454 2.24160 2.27789 2.29380 2.30794 2.33028 2.40439 2.45857 2.47111 2.47632 2.48705 2.54793 2.64719 2.65431 2.67824 2.72697 2.75327 2.76567 2.79654 3.06355 3.07768 3.09520 3.10440 3.11850 3.12775 3.13096 3.13906 3.16217 3.16521 3.18401 3.21677 3.28830 3.29887 3.31591 3.32548 3.35587 3.36297 3.66577 3.67941 3.69614 3.71048 3.71424 3.76791 3.88392 3.89371 3.90278 3.90803 3.92032 3.93138 4.95546 4.96629 4.97522 4.99153 5.02380 5.04590 5.35633 5.37041 5.38037 5.40724 5.43870 5.46415 5.62457 5.63963 5.65003 5.66961 5.67629 5.69083 49.86025 49.86418 49.89537 49.90242 49.92428 49.95170 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 -0.698094 0.384123 0.294815 0.358481 0.317619 0.415844 -0.688106 0.273939 -0.659235 0.386339 0.405769 0.267381 -0.572837 0.273368 -0.697589 0.379272 -0.748492 0.307402 -0.00000 -0.0222 3.7196 -1.6878 4.0847 -23.8877 -37.2249 -48.6523 0.3904 1.3516 -4.8032 12.7006 -0.6366 -12.0640 0.3904 1.3516 -4.8032 -0.4390 33.1994 -12.5124 -6.0602 -2.1779 -3.4439 4.5302 8.9053 -15.2048 -4.2606 -373.3364 -466.8494 -350.6445 -3.8665 13.5928 0.4004 -16.0269 1.1635 -25.3235 -112.5432 -147.4050 -129.9679 -17.6404 1.7519 10.7531 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 CONF20 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8421624 RMSD=1.854e-09 Dipole=-0.9964957,-1.2495335,0.1680792 Quadrupole=4.0297593,1.926696,-5.9564553,-1.9288789,6.4854608,-5.0265581 PG=C01 [X(H12O6)] 0 -0.046115809 -2.0279858437 0.7729697749 0 -0.7992179155 -1.5875959925 0.3236042439 0 -0.4144657937 -2.7768615803 1.2505491517 0 1.1856295008 0.984376608 -0.8299224597 0 -0.0997900471 -0.676378737 -1.7634273639 0 -1.8691582086 0.3362480009 -0.5455465444 0 -1.5627560798 1.8992970863 -0.0699171122 0 -1.8649033359 2.6966214617 -0.5129359642 0 1.561946778 -0.0843182414 1.9846683639 0 1.0207895081 -0.8303705136 1.6593745093 0 -0.5664712957 1.9368060959 -0.0565966542 0 2.412764239 -0.4536606743 2.2363920677 0 0.8702988819 -0.645549748 -1.8026429713 0 1.1372872873 -1.3707669035 -1.2246842406 0 1.0797712587 1.6681375601 -0.1416828982 0 1.3608971666 1.2173626236 0.6776915708 0 -1.8286735092 -0.627504925 -0.7949980132 0 -2.7036552247 -0.8806981145 -1.1021606235 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:-.0461,-2.028,.773;-.7992,-1.5876,.3236;-.4145,-2.7769,1.2505;1.1856,.9844,-.8299;-.0998,-.6764,-1.7634;-1.8692,.3362,-.5455;-1.5628,1.8993,-.0699;-1.8649,2.6966,-.5129;1.5619,-.0843,1.9847;1.0208,-.8304,1.6594;-.5665,1.9368,-.0566;2.4128,-.4537,2.2364;.8703,-.6455,-1.8026;1.1373,-1.3708,-1.2247;1.0798,1.6681,-.1417;1.3609,1.2174,.6777;-1.8287,-.6275,-.795;-2.7037,-.8807,-1.1022; 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 CONF20 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 30 297.8748444221 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) -0.0146042315 0.000000 0.981344 0.000000 0.961550 1.556153 0.000000 3.627780 3.447504 4.586456 0.000000 2.874549 2.382271 3.687154 2.298226 0.000000 3.263674 2.366722 3.877311 3.135709 2.374723 0.000000 4.293508 3.591138 4.992861 2.994714 3.412089 1.662296 0.000000 5.223357 4.493329 5.930655 3.512551 4.007054 2.360603 0.960877 0.000000 2.798557 3.254854 3.419785 3.034081 4.142478 4.283847 4.233181 5.070991 0.000000 1.832562 2.381197 2.452738 3.084976 3.604856 3.817653 4.137178 5.048349 0.977375 0.000000 4.083935 3.552483 4.893914 2.138928 3.155915 2.120814 0.997080 1.572098 3.575174 3.622322 0.000000 3.265914 3.906584 3.789773 3.602235 4.728751 5.167011 5.163355 5.981766 0.961077 1.553207 4.455106 0.000000 3.063450 2.862807 3.938920 1.924131 0.971371 3.169991 3.924072 4.507192 3.890641 3.470212 3.432426 4.327797 0.000000 2.413090 2.488828 3.242194 2.388488 1.517491 3.523328 4.395115 5.105231 3.483566 2.936562 3.899649 3.800918 0.965018 0.000000 3.970584 3.787729 4.891735 0.975914 3.085154 3.260862 2.653589 3.141133 2.797314 3.080557 1.670191 3.454582 2.855839 3.226630 0.000000 3.538510 3.557986 4.408390 1.535546 3.417444 3.564538 3.093817 3.743206 1.855528 2.296211 2.184383 2.515609 3.140571 3.219852 0.976527 0.000000 2.756335 1.798006 3.286941 3.418392 1.982242 0.996336 2.642193 3.336269 4.417907 3.766237 2.951962 5.216257 2.880994 3.087716 3.762426 3.968087 0.000000 3.448898 2.481812 3.790919 4.321939 2.694278 1.577074 3.177350 3.721277 5.325232 4.636820 3.687694 6.124218 3.649537 3.874018 4.661909 4.908189 0.961274 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.3624,1.5884,-.5861;.3852,1.632,-.6648;1.7127,2.2744,-1.1617;-.0591,-1.1476,1.3255;-.6383,1.0747,1.4129;-1.7538,.6196,-.6335;-2.0537,-.9931,-.9029;-2.883,-1.4506,-.7412;2.1748,-1.086,-.7267;1.9886,-.1267,-.7437;-1.3618,-1.4446,-.3448;3.0848,-1.1822,-.4327;.0114,.6533,1.9994;.8502,1.0283,1.7045;-.1126,-1.8749,.677;.7269,-1.8066,.1827;-1.3844,1.5071,-.3719;-2.0368,2.1709,-.6123; 1.6245310 1.4409748 1.1499804 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= 5.09D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.842162369329 -458.842162369 1 4.573781081764e+02 -1.681248102470e+03 4.671675917333e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.2324 171.43 0.0225 0.000 30 31 0.69370 -458.576376661 2 Singlet-A 7.5592 164.02 0.0346 0.000 29 31 0.68557 3 Singlet-A 7.5825 163.51 0.0431 0.000 28 31 0.66047 28 32 0.16862 4 Singlet-A 7.7108 160.79 0.0224 0.000 27 31 0.66437 27 32 -0.13251 5 Singlet-A 7.9660 155.64 0.0282 0.000 26 31 0.67351 26 33 -0.10674 6 Singlet-A 8.1495 152.14 0.0809 0.000 25 31 0.59302 25 32 -0.12237 26 32 0.11293 27 31 0.10115 30 32 -0.29572 7 Singlet-A 8.1599 151.94 0.0262 0.000 25 31 0.28418 30 32 0.62416 8 Singlet-A 8.4206 147.24 0.0280 0.000 27 33 0.10882 28 31 -0.19957 28 32 0.47692 28 33 0.24855 28 34 -0.16521 28 35 0.10642 29 32 -0.24538 30 33 -0.14681 9 Singlet-A 8.4415 146.87 0.0123 0.000 27 32 0.18649 27 33 -0.10408 27 34 -0.12361 28 32 0.16578 29 32 0.13411 29 33 -0.13617 30 33 0.55962 30 34 0.10119 10 Singlet-A 8.5283 145.38 0.0126 0.000 27 31 0.13098 27 32 0.23282 27 33 -0.15902 27 34 -0.11727 28 32 0.12357 29 32 0.46223 30 33 -0.35264 11 Singlet-A 8.6072 144.05 0.0230 0.000 27 32 0.42914 27 33 -0.18421 27 34 -0.14439 28 32 -0.21298 29 32 -0.39497 29 33 -0.11335 30 33 -0.10035 12 Singlet-A 8.7929 141.00 0.0043 0.000 24 31 0.38104 27 32 0.30259 27 33 0.13207 27 34 0.13778 28 33 -0.16252 29 32 0.10274 29 33 0.33604 30 34 -0.17191 13 Singlet-A 8.8573 139.98 0.0188 0.000 24 31 -0.29007 25 32 -0.12073 27 32 0.16003 27 33 0.27302 27 34 0.13167 28 32 -0.21863 28 33 0.32748 28 34 -0.13846 29 35 -0.10150 30 34 -0.19566 30 35 -0.13492 14 Singlet-A 8.8977 139.34 0.0125 0.000 24 31 0.23635 26 32 0.10153 27 33 0.19866 28 32 -0.16092 28 33 0.14820 28 35 0.11465 29 32 0.11358 29 33 -0.17004 29 35 0.17292 30 34 0.20569 30 35 0.42196 15 Singlet-A 8.9251 138.92 0.0227 0.000 24 31 0.38480 27 32 -0.19776 27 33 -0.15384 27 34 -0.12460 28 32 -0.21894 28 33 0.33588 30 35 -0.28027 16 Singlet-A 8.9972 137.80 0.0029 0.000 27 32 0.11588 29 33 0.19919 30 34 0.59947 30 35 -0.21147 17 Singlet-A 9.0151 137.53 0.0069 0.000 24 31 -0.13075 25 32 0.11519 26 32 -0.15339 27 33 -0.16703 28 33 0.24678 29 33 0.47100 30 35 0.33089 18 Singlet-A 9.0442 137.09 0.0172 0.000 25 31 -0.13450 25 32 -0.17254 26 32 0.55635 26 34 0.13614 27 32 -0.10747 27 33 -0.21237 29 33 0.14454 19 Singlet-A 9.1285 135.82 0.0021 0.000 25 32 0.57913 25 34 0.13862 26 31 -0.14405 26 32 0.23628 26 33 -0.10738 27 33 0.14046 20 Singlet-A 9.2841 133.55 0.0223 0.000 27 35 -0.11739 28 35 0.20559 29 34 0.14922 29 35 0.56512 30 35 -0.22034 PT1434S Fri Sep 30 02:37:44 2022 -19.14620 -19.14611 -19.12544 -19.12307 -19.12155 -19.10348 -1.04195 -1.03037 -1.01614 -1.01198 -1.00984 -0.98781 -0.56797 -0.55870 -0.54165 -0.53360 -0.52817 -0.51282 -0.44315 -0.43080 -0.40439 -0.39544 -0.39168 -0.36501 -0.34556 -0.34101 -0.32249 -0.31846 -0.31644 -0.30082 -0.00677 0.02595 0.04007 0.05487 0.06120 0.09982 0.11300 0.11535 0.11806 0.13152 0.14321 0.15269 0.16092 0.16690 0.17283 0.18546 0.19854 0.20166 0.21373 0.21769 0.22984 0.23581 0.24661 0.24858 0.25652 0.26036 0.26987 0.27720 0.29245 0.30279 0.31033 0.33121 0.36581 0.38190 0.42511 0.45314 0.49529 0.49962 0.50785 0.52047 0.53970 0.54766 0.55667 0.58435 0.58825 0.60723 0.62085 0.64215 0.90840 0.92560 0.95675 0.97160 0.97902 0.98641 0.99770 1.00347 1.00824 1.02263 1.02565 1.04361 1.05860 1.05978 1.07423 1.09249 1.09588 1.12103 1.20426 1.23266 1.24771 1.26227 1.28113 1.29287 1.31441 1.31732 1.33450 1.35263 1.37967 1.39367 1.41389 1.42298 1.44472 1.49344 1.50189 1.53397 1.55958 1.58851 1.60677 1.61365 1.66372 1.68806 1.69328 1.73707 1.74067 1.76990 1.81563 1.84142 2.00845 2.02098 2.02508 2.03154 2.04819 2.17454 2.24160 2.27789 2.29380 2.30794 2.33028 2.40439 2.45857 2.47111 2.47632 2.48705 2.54793 2.64719 2.65431 2.67824 2.72697 2.75327 2.76567 2.79654 3.06355 3.07768 3.09520 3.10440 3.11850 3.12775 3.13096 3.13906 3.16217 3.16521 3.18401 3.21677 3.28830 3.29887 3.31591 3.32548 3.35587 3.36297 3.66577 3.67941 3.69614 3.71048 3.71424 3.76791 3.88392 3.89371 3.90278 3.90803 3.92032 3.93138 4.95546 4.96629 4.97522 4.99153 5.02380 5.04590 5.35633 5.37041 5.38037 5.40724 5.43870 5.46415 5.62457 5.63963 5.65003 5.66961 5.67629 5.69083 49.86025 49.86418 49.89537 49.90242 49.92428 49.95170 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 -0.698094 0.384123 0.294815 0.358481 0.317619 0.415844 -0.688106 0.273939 -0.659235 0.386339 0.405769 0.267381 -0.572837 0.273368 -0.697589 0.379272 -0.748492 0.307402 -0.00000 -0.0222 3.7196 -1.6878 4.0847 -23.8877 -37.2249 -48.6523 0.3904 1.3516 -4.8032 12.7006 -0.6366 -12.0640 0.3904 1.3516 -4.8032 -0.4390 33.1994 -12.5124 -6.0602 -2.1779 -3.4439 4.5302 8.9053 -15.2048 -4.2606 -373.3364 -466.8494 -350.6445 -3.8665 13.5928 0.4004 -16.0269 1.1635 -25.3235 -112.5432 -147.4050 -129.9679 -17.6404 1.7519 10.7531 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 CONF20 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8421624 RMSD=1.854e-09 PG=C01 [X(H12O6)] 0 -0.046115809 -2.0279858437 0.7729697749 0 -0.7992179155 -1.5875959925 0.3236042439 0 -0.4144657937 -2.7768615803 1.2505491517 0 1.1856295008 0.984376608 -0.8299224597 0 -0.0997900471 -0.676378737 -1.7634273639 0 -1.8691582086 0.3362480009 -0.5455465444 0 -1.5627560798 1.8992970863 -0.0699171122 0 -1.8649033359 2.6966214617 -0.5129359642 0 1.561946778 -0.0843182414 1.9846683639 0 1.0207895081 -0.8303705136 1.6593745093 0 -0.5664712957 1.9368060959 -0.0565966542 0 2.412764239 -0.4536606743 2.2363920677 0 0.8702988819 -0.645549748 -1.8026429713 0 1.1372872873 -1.3707669035 -1.2246842406 0 1.0797712587 1.6681375601 -0.1416828982 0 1.3608971666 1.2173626236 0.6776915708 0 -1.8286735092 -0.627504925 -0.7949980132 0 -2.7036552247 -0.8806981145 -1.1021606235 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:-.0461,-2.028,.773;-.7992,-1.5876,.3236;-.4145,-2.7769,1.2505;1.1856,.9844,-.8299;-.0998,-.6764,-1.7634;-1.8692,.3362,-.5455;-1.5628,1.8993,-.0699;-1.8649,2.6966,-.5129;1.5619,-.0843,1.9847;1.0208,-.8304,1.6594;-.5665,1.9368,-.0566;2.4128,-.4537,2.2364;.8703,-.6455,-1.8026;1.1373,-1.3708,-1.2247;1.0798,1.6681,-.1417;1.3609,1.2174,.6777;-1.8287,-.6275,-.795;-2.7037,-.8807,-1.1022; 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 CONF20 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 30 297.8748444221 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) -0.0146042315 0.000000 0.981344 0.000000 0.961550 1.556153 0.000000 3.627780 3.447504 4.586456 0.000000 2.874549 2.382271 3.687154 2.298226 0.000000 3.263674 2.366722 3.877311 3.135709 2.374723 0.000000 4.293508 3.591138 4.992861 2.994714 3.412089 1.662296 0.000000 5.223357 4.493329 5.930655 3.512551 4.007054 2.360603 0.960877 0.000000 2.798557 3.254854 3.419785 3.034081 4.142478 4.283847 4.233181 5.070991 0.000000 1.832562 2.381197 2.452738 3.084976 3.604856 3.817653 4.137178 5.048349 0.977375 0.000000 4.083935 3.552483 4.893914 2.138928 3.155915 2.120814 0.997080 1.572098 3.575174 3.622322 0.000000 3.265914 3.906584 3.789773 3.602235 4.728751 5.167011 5.163355 5.981766 0.961077 1.553207 4.455106 0.000000 3.063450 2.862807 3.938920 1.924131 0.971371 3.169991 3.924072 4.507192 3.890641 3.470212 3.432426 4.327797 0.000000 2.413090 2.488828 3.242194 2.388488 1.517491 3.523328 4.395115 5.105231 3.483566 2.936562 3.899649 3.800918 0.965018 0.000000 3.970584 3.787729 4.891735 0.975914 3.085154 3.260862 2.653589 3.141133 2.797314 3.080557 1.670191 3.454582 2.855839 3.226630 0.000000 3.538510 3.557986 4.408390 1.535546 3.417444 3.564538 3.093817 3.743206 1.855528 2.296211 2.184383 2.515609 3.140571 3.219852 0.976527 0.000000 2.756335 1.798006 3.286941 3.418392 1.982242 0.996336 2.642193 3.336269 4.417907 3.766237 2.951962 5.216257 2.880994 3.087716 3.762426 3.968087 0.000000 3.448898 2.481812 3.790919 4.321939 2.694278 1.577074 3.177350 3.721277 5.325232 4.636820 3.687694 6.124218 3.649537 3.874018 4.661909 4.908189 0.961274 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.3624,1.5884,-.5861;.3852,1.632,-.6648;1.7127,2.2744,-1.1617;-.0591,-1.1476,1.3255;-.6383,1.0747,1.4129;-1.7538,.6196,-.6335;-2.0537,-.9931,-.9029;-2.883,-1.4506,-.7412;2.1748,-1.086,-.7267;1.9886,-.1267,-.7437;-1.3618,-1.4446,-.3448;3.0848,-1.1822,-.4327;.0114,.6533,1.9994;.8502,1.0283,1.7045;-.1126,-1.8749,.677;.7269,-1.8066,.1827;-1.3844,1.5071,-.3719;-2.0368,2.1709,-.6123; 1.6245310 1.4409748 1.1499804 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= 3.11D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 378 378 378 378 378 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.847028532922 -458.861167352709 -0.014138819786 -458.861261803031 -0.000094450323 -458.861317965660 -0.000056162628 -458.861331631318 -0.000013665658 -458.861331764201 -0.000000132883 -458.861331803373 -0.000000039172 -458.861331806595 -0.000000003221 -458.861331806640 -0.000000000046 -458.861331806659 -0.000000000018 -458.861331807 10 4.573240448008e+02 -1.681309889466e+03 4.672642726681e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415284946 LenY= 1415141621 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT531.100S Fri Sep 30 02:38:59 2022 -19.14401 -19.14393 -19.12472 -19.12235 -19.12131 -19.10338 -1.03897 -1.02740 -1.01400 -1.00994 -1.00768 -0.98616 -0.56487 -0.55557 -0.53940 -0.53143 -0.52627 -0.51152 -0.44142 -0.43011 -0.40408 -0.39538 -0.39178 -0.36537 -0.34421 -0.33963 -0.32212 -0.31839 -0.31652 -0.30132 -0.00687 0.02517 0.03931 0.05418 0.06063 0.09857 0.11360 0.11492 0.11793 0.13129 0.14181 0.15242 0.15990 0.16544 0.17118 0.18226 0.19686 0.19906 0.21026 0.21479 0.22681 0.23132 0.24335 0.24610 0.25268 0.25697 0.26728 0.27462 0.28753 0.29846 0.30474 0.32410 0.35621 0.36300 0.41038 0.42809 0.47038 0.47688 0.48447 0.49150 0.50943 0.51676 0.51722 0.53854 0.54772 0.55372 0.57473 0.57757 0.59798 0.60932 0.65763 0.66081 0.67353 0.68766 0.70777 0.71894 0.73223 0.75666 0.75722 0.77176 0.79017 0.81400 0.81522 0.82627 0.84292 0.85511 0.86358 0.88231 0.88934 0.89743 0.91284 0.91951 0.93421 0.93669 0.95686 0.96020 0.97597 0.98918 0.99944 1.01001 1.03182 1.03697 1.04614 1.05368 1.07807 1.09495 1.09715 1.10154 1.10897 1.12156 1.13511 1.14672 1.16083 1.17983 1.18976 1.20003 1.20373 1.21329 1.24711 1.26768 1.28197 1.29795 1.31326 1.31725 1.32634 1.33698 1.36788 1.37807 1.39539 1.40885 1.43267 1.45331 1.50129 1.51159 1.52519 1.53737 1.54847 1.56606 1.58977 1.60014 1.62828 1.67850 1.70388 1.71193 1.72056 1.77230 1.82411 1.82987 1.90191 1.95026 1.97698 2.01349 2.08696 2.11069 2.15006 2.19335 2.20693 2.28510 2.65594 2.67097 2.70272 2.71284 2.72760 2.74607 2.77634 2.81824 2.85634 2.89565 2.92396 2.93602 3.05917 3.11058 3.12761 3.15415 3.17255 3.18913 3.20545 3.21707 3.24986 3.27138 3.30643 3.32671 3.34124 3.35094 3.36110 3.38907 3.39561 3.41904 3.42758 3.44355 3.45541 3.46241 3.46752 3.48721 3.49909 3.51134 3.52003 3.53200 3.55382 3.60742 3.75189 3.79708 3.80330 3.84453 3.86667 3.93969 3.98196 3.99252 4.00847 4.02204 4.07712 4.08809 4.14227 4.15367 4.16091 4.19380 4.23413 4.26479 4.30229 4.31433 4.34759 4.35114 4.38004 4.40025 4.61382 4.63264 4.63647 4.64674 4.66643 4.72354 4.80155 4.81128 4.83731 4.85500 4.86681 4.88869 5.02542 5.05208 5.08883 5.10060 5.10840 5.11752 5.12745 5.15330 5.16376 5.17291 5.18670 5.22786 5.24868 5.25469 5.26759 5.27354 5.28132 5.30362 5.31437 5.33399 5.34476 5.38502 5.39852 5.41543 5.43436 5.44470 5.45345 5.46587 5.48241 5.49920 5.50849 5.55449 5.57011 5.58487 5.59820 5.60254 5.61340 5.61909 5.66694 5.68538 5.72650 5.73500 5.75497 5.77111 5.78592 5.80200 5.81363 5.88567 6.89793 6.93688 6.96433 6.97185 6.99763 7.01258 7.02475 7.03652 7.05323 7.06593 7.08024 7.12921 14.34615 14.35095 14.36173 14.36307 14.37354 14.38068 14.39780 14.40921 14.41886 14.42162 14.42620 14.43300 14.43596 14.44488 14.45694 14.46965 14.48102 14.48411 14.65723 14.66354 14.66586 14.67131 14.67880 14.69808 15.03791 15.05235 15.05605 15.07740 15.09996 15.10772 49.97804 49.99186 50.01081 50.03083 50.04210 50.06728 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 -0.662429 0.401393 0.252819 0.338151 0.295386 0.457207 -0.716305 0.228939 -0.654402 0.414478 0.476667 0.231338 -0.532037 0.245097 -0.705888 0.376926 -0.695156 0.247815 -0.00000 -0.0410 3.4726 -1.5921 3.8204 -24.2697 -36.9327 -47.8087 0.3459 1.3298 -4.5437 12.0673 -0.5957 -11.4717 0.3459 1.3298 -4.5437 -0.5375 31.1285 -11.1650 -5.7039 -2.1262 -3.4761 4.0567 8.2272 -14.8341 -3.9178 -378.0414 -464.0323 -343.0099 -3.7119 14.0764 -0.3038 -16.3166 1.0881 -24.0066 -112.5664 -146.5056 -129.4385 -16.5363 0.9097 10.5345 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 CONF20 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8613318 RMSD=1.905e-09 Dipole=-0.9396544,-1.1624468,0.1581141 Quadrupole=3.8590579,1.822123,-5.6811809,-1.8399475,6.1666418,-4.7448601 PG=C01 [X(H12O6)] 0 -0.046115809 -2.0279858437 0.7729697749 0 -0.7992179155 -1.5875959925 0.3236042439 0 -0.4144657937 -2.7768615803 1.2505491517 0 1.1856295008 0.984376608 -0.8299224597 0 -0.0997900471 -0.676378737 -1.7634273639 0 -1.8691582086 0.3362480009 -0.5455465444 0 -1.5627560798 1.8992970863 -0.0699171122 0 -1.8649033359 2.6966214617 -0.5129359642 0 1.561946778 -0.0843182414 1.9846683639 0 1.0207895081 -0.8303705136 1.6593745093 0 -0.5664712957 1.9368060959 -0.0565966542 0 2.412764239 -0.4536606743 2.2363920677 0 0.8702988819 -0.645549748 -1.8026429713 0 1.1372872873 -1.3707669035 -1.2246842406 0 1.0797712587 1.6681375601 -0.1416828982 0 1.3608971666 1.2173626236 0.6776915708 0 -1.8286735092 -0.627504925 -0.7949980132 0 -2.7036552247 -0.8806981145 -1.1021606235