Gaussian 16 GINC-BELVIS7 LAMSABHI Optimization basicity/ CONF67 gas EM64L-G16RevC.01 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 19 19 30 30 210 (5D, 7F) 6-311+G(d,p) 51 51 C1[X(H13O6)] C1[X(H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 95.9964 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.0492,-1.1794,.4016;-.3265,-.1077,.0532;1.036,-1.2666,.342;1.4212,3.4335,-.3849;-1.4955,-3.1629,-1.6967;-3.149,2.6515,.9698;2.6824,-1.3012,.1827;3.1152,-2.0821,-.1712;-.6993,.9734,-.3034;-1.3346,1.4124,.3179;3.2186,-1.0099,.9245;.0559,1.592,-.4769;-.9677,-3.2395,-.8984;-1.3185,-3.988,-.4097;1.3986,2.5338,-.7199;1.7849,2.5647,-1.5987;-2.3538,2.2455,1.323;-2.5684,1.9527,2.2117;-.3681,-1.9327,-.0908; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187970/Gau-24902.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187970/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicity/g #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 basicity/ CONF67 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 3 4 5 6 7 7 9 9 10 12 13 13 15 17 2 3 19 9 7 15 13 17 8 11 10 12 17 15 14 19 16 18 1.1879 0.9924 0.992 1.1979 1.6545 0.9604 0.9601 0.9602 0.9604 0.9605 0.9911 0.9916 1.6562 1.658 0.9603 1.649 0.9604 0.96 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 3 3 3 8 2 2 10 5 5 14 4 4 12 6 6 10 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 8 11 11 10 12 12 14 19 19 12 16 16 10 18 18 112.0954 113.9864 108.7695 120.0611 118.3449 106.2407 114.3731 112.2144 108.759 106.5296 122.9492 120.0796 120.0052 106.2422 118.5591 119.942 106.5182 123.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 1 1 9 9 1 1 1 9 9 1 2 3 10 12 19 2 3 10 12 19 9 7 17 15 13 9 7 17 15 13 5 4 4 3 8 5 4 4 3 8 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.9829 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 175.8961 176.3929 175.5199 176.4391 180.4432 181.4883 178.3813 180.7119 178.5903 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 19 19 3 3 19 19 2 2 3 3 2 2 10 10 2 2 12 12 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 8 11 8 11 10 12 10 12 5 14 5 14 4 16 4 16 6 18 6 18 -137.6051 87.9729 -11.6439 -146.066 -131.4631 -6.9392 104.5588 -130.9173 9.8483 -131.7188 -115.6882 102.7448 -134.1685 91.126 -7.5957 -142.3012 -132.7788 8.7634 101.2196 -117.2383 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 216 A 210 A 320 216 279.2759402763 19 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= 210 RedAO= T EigKep= 4.60D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Berny optimization. local minimum Step number 26 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00095 0.00147 0.00225 0.00230 0.00247 0.00310 0.00347 0.00676 0.00784 0.00976 0.01016 0.01264 0.01537 0.01640 0.01743 0.01906 0.02015 0.02117 0.03481 0.03692 0.04101 0.04892 0.07612 0.08125 0.08218 0.11192 0.12772 0.14015 0.14605 0.14870 0.15813 0.15997 0.16012 0.16059 0.16093 0.16339 0.24339 0.27836 0.47102 0.49042 0.49182 0.49221 0.55125 0.55357 0.55393 0.55402 0.55426 0.55449 0.55476 0.56554 -3.84110093e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2.25407 1.86708 1.86794 2.26560 3.17619 1.82049 1.81998 1.82053 1.82049 1.82105 1.86722 1.86638 3.17093 3.18138 1.82056 3.16597 1.82103 1.81995 2.05511 2.03877 1.93675 2.20786 2.14030 1.86208 2.04132 2.05802 1.93593 1.86590 2.23879 2.16347 2.20681 1.86170 2.13978 2.16410 1.86570 2.23953 3.11680 3.12577 3.15196 3.12244 3.15136 3.08064 3.07584 3.08654 3.06639 3.08595 -1.52153 2.05583 0.92203 -1.78380 -1.96215 0.43134 1.93339 -1.95630 0.85646 -2.07593 -1.59044 1.76036 -1.52738 2.05515 0.92257 -1.77808 -2.07199 0.86834 1.75752 -1.58533 0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00005 -0.00005 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00015 -0.00008 -0.00000 -0.00012 -0.00000 -0.00000 0.00008 0.00008 -0.00006 0.00007 -0.00000 -0.00002 0.00005 0.00005 -0.00005 -0.00001 -0.00000 -0.00004 0.00009 -0.00003 0.00002 -0.00005 -0.00000 -0.00002 -0.00004 -0.00007 -0.00010 0.00012 -0.00004 0.00008 0.00007 -0.00009 -0.00015 0.00007 0.00012 -0.00005 0.00022 0.00004 -0.00039 -0.00034 -0.00045 -0.00040 0.00013 0.00047 0.00002 0.00037 0.00021 -0.00002 0.00037 0.00015 0.00047 0.00004 0.00040 -0.00003 0.00007 -0.00002 -0.00001 -0.00004 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00005 -0.00000 0.00007 0.00000 0.00000 0.00002 0.00002 0.00005 0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00004 0.00004 -0.00001 -0.00002 0.00005 0.00004 -0.00002 -0.00002 0.00004 -0.00001 0.00000 -0.00013 0.00024 0.00014 -0.00006 -0.00006 -0.00009 0.00021 0.00010 -0.00007 -0.00014 -0.00028 -0.00001 -0.00014 0.00005 0.00010 -0.00010 -0.00006 0.00010 0.00005 -0.00003 -0.00009 0.00001 -0.00010 0.00002 -0.00009 -0.00002 -0.00014 -0.00003 -0.00015 0.00007 -0.00001 0.00000 -0.00009 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00015 -0.00003 -0.00000 -0.00005 -0.00000 -0.00000 0.00010 0.00010 -0.00002 0.00010 -0.00002 -0.00000 0.00004 0.00004 -0.00001 0.00002 -0.00001 -0.00006 0.00014 0.00001 0.00001 -0.00008 0.00004 -0.00003 -0.00004 -0.00020 0.00014 0.00026 -0.00010 0.00002 -0.00001 0.00012 -0.00005 -0.00000 -0.00003 -0.00033 0.00021 -0.00010 -0.00033 -0.00025 -0.00055 -0.00047 0.00023 0.00052 -0.00001 0.00028 0.00022 -0.00012 0.00040 0.00006 0.00045 -0.00010 0.00036 -0.00019 2.25414 1.86707 1.86794 2.26551 3.17623 1.82048 1.81997 1.82052 1.82049 1.82104 1.86724 1.86638 3.17078 3.18135 1.82055 3.16591 1.82103 1.81995 2.05521 2.03887 1.93673 2.20796 2.14027 1.86207 2.04136 2.05806 1.93592 1.86592 2.23878 2.16341 2.20695 1.86171 2.13979 2.16402 1.86574 2.23950 3.11677 3.12558 3.15210 3.12270 3.15126 3.08066 3.07583 3.08666 3.06634 3.08594 -1.52156 2.05549 0.92223 -1.78390 -1.96248 0.43109 1.93284 -1.95677 0.85669 -2.07541 -1.59045 1.76063 -1.52716 2.05504 0.92297 -1.77802 -2.07155 0.86824 1.75789 -1.58551 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.001134 0.000470 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.557856e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 3 4 5 6 7 7 9 9 10 12 13 13 15 17 2 3 19 9 7 15 13 17 8 11 10 12 17 15 14 19 16 18 1.1928 0.988 0.9885 1.1989 1.6808 0.9634 0.9631 0.9634 0.9634 0.9637 0.9881 0.9876 1.678 1.6835 0.9634 1.6754 0.9637 0.9631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 3 3 3 8 2 2 10 5 5 14 4 4 12 6 6 10 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 8 11 11 10 12 12 14 19 19 12 16 16 10 18 18 117.749 116.8132 110.9675 126.5012 122.63 106.6891 116.9593 117.916 110.9209 106.9081 128.2733 123.9576 126.4409 106.6678 122.6006 123.9936 106.897 128.3155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A19 A20 A21 A22 A23 A24 A25 A26 A27 1 1 9 9 1 1 1 9 9 2 3 10 12 19 2 3 10 12 9 7 17 15 13 9 7 17 15 5 4 4 3 8 5 4 4 3 -1 -1 -1 -1 -1 -2 -2 -2 -2 178.5796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.0936 180.5938 178.9024 180.5597 176.5078 176.2329 176.8455 175.6909 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 19 19 3 3 19 19 2 2 3 3 2 2 10 10 2 2 12 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 8 11 8 11 10 12 10 12 5 14 5 14 4 16 4 16 6 18 6 -87.1773 117.7903 52.8282 -102.2042 -112.423 24.7138 110.7752 -112.088 49.0714 -118.9419 -91.1257 100.861 -87.5123 117.7517 52.8596 -101.8765 -118.7165 49.7523 100.6986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0116168461 0 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;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.0492,-1.1794,.4016;-.3265,-.1077,.0532;1.036,-1.2666,.342;1.4212,3.4335,-.3849;-1.4955,-3.1628,-1.6967;-3.149,2.6515,.9698;2.6824,-1.3012,.1827;3.1152,-2.0821,-.1712;-.6993,.9734,-.3034;-1.3346,1.4124,.3179;3.2186,-1.0099,.9245;.0559,1.592,-.4769;-.9677,-3.2395,-.8984;-1.3185,-3.988,-.4097;1.3986,2.5338,-.7199;1.7849,2.5647,-1.5987;-2.3538,2.2455,1.323;-2.5684,1.9527,2.2117;-.3681,-1.9327,-.0908; 0.000000 1.187903 0.000000 0.992438 1.811891 0.000000 4.876506 3.973242 4.771619 0.000000 3.274599 3.709842 3.763072 7.330796 0.000000 5.022713 4.052162 5.767195 4.830513 6.606883 0.000000 2.645109 3.239577 1.654471 4.932621 4.945019 7.088692 0.000000 3.247038 3.974152 2.291601 5.773855 4.975342 7.934077 0.960374 0.000000 2.385799 1.197910 2.906171 3.248923 4.436685 3.230758 4.104469 4.889216 0.000000 2.939329 1.843132 3.577403 3.489034 5.001775 2.291806 4.849619 5.679067 0.991090 0.000000 3.216667 3.760378 2.273474 4.968819 5.807608 7.345369 0.960469 1.536479 4.559734 5.192983 0.000000 2.907377 1.821092 3.131018 2.294245 5.148205 3.672469 3.962912 4.790826 0.991575 1.611694 4.328556 0.000000 2.639662 3.335378 3.073351 7.106291 0.960078 6.553775 4.271872 4.305606 4.263163 4.822259 5.081177 4.956705 0.000000 3.227482 4.031732 3.676195 7.911084 1.539027 7.023965 4.855618 4.831881 5.001003 5.449199 5.588710 5.747178 0.960324 0.000000 4.106931 3.248277 3.962661 0.960351 6.463909 4.852845 4.143732 4.955243 2.647593 3.131320 4.309806 1.657956 6.241945 7.071957 0.000000 4.586055 3.785256 4.359599 1.536435 6.601124 5.563095 4.350201 5.039838 3.221991 3.838258 4.604318 2.278970 6.461781 7.347213 0.960419 0.000000 4.284102 3.355558 4.978774 4.310318 6.253430 0.960209 6.264427 7.132369 2.645812 1.656168 6.465893 3.077862 6.077893 6.552089 4.282192 5.076082 0.000000 4.465311 3.732381 5.181895 4.985177 6.526571 1.538756 6.502037 7.366260 3.282983 2.323926 6.627476 3.774351 6.260538 6.612552 4.966831 5.817620 0.959999 0.000000 0.991987 1.831181 1.613230 5.664347 2.315871 5.465676 3.127188 3.487429 2.932684 3.505886 3.840108 3.571119 1.649035 2.286691 4.844281 5.209175 4.837288 5.023926 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 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;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.0743,-.3654,-.5291;-.0049,-.3642,-.0117;-1.4374,.5518,-.6379;2.8125,2.3865,.5201;-2.8461,-2.1558,1.5633;3.5287,-2.3417,-.1623;-1.9468,2.122,-.7487;-2.8603,2.3462,-.5547;1.0713,-.3565,.5143;1.7556,-.9058,.0536;-1.707,2.6251,-1.5309;1.4253,.5625,.6304;-2.945,-1.7755,.6873;-3.4866,-2.3877,.1832;1.9142,2.1417,.7555;1.7063,2.6244,1.5594;2.977,-1.7502,-.6798;2.8905,-2.1484,-1.5491;-1.7484,-.922,-.0603; 1.4434920 0.8972885 0.6258348 -19.28664 -19.28652 -19.28624 -19.28555 -19.28521 -19.28355 -1.20247 -1.18388 -1.17778 -1.17709 -1.17297 -1.15874 -0.71479 -0.70900 -0.70291 -0.69703 -0.69625 -0.69602 -0.69568 -0.59980 -0.57183 -0.55117 -0.54953 -0.52970 -0.49561 -0.48824 -0.48187 -0.47912 -0.47825 -0.47416 -0.12839 -0.11096 -0.10392 -0.09816 -0.04030 -0.03354 -0.02901 -0.02820 -0.02325 -0.01162 -0.00645 -0.00175 -0.00146 0.02690 0.02938 0.04177 0.04428 0.05516 0.06339 0.06717 0.07012 0.08801 0.09973 0.10473 0.10591 0.12599 0.13271 0.13340 0.14808 0.16416 0.16651 0.17831 0.18861 0.20555 0.23160 0.25260 0.25670 0.34607 0.34676 0.36166 0.36946 0.37055 0.37537 0.37852 0.37986 0.42527 0.45601 0.46546 0.50979 0.51304 0.76293 0.77667 0.78713 0.79778 0.81066 0.81587 0.82180 0.84287 0.84679 0.85297 0.87224 0.87355 0.88552 0.90155 0.90494 0.92330 0.95470 0.97153 1.06021 1.07130 1.10527 1.11418 1.11492 1.11878 1.12642 1.13948 1.16052 1.21184 1.22726 1.22903 1.23710 1.25571 1.28872 1.29380 1.32811 1.33712 1.40764 1.40984 1.42063 1.46624 1.48170 1.49853 1.51661 1.54327 1.60353 1.61345 1.65558 1.79781 1.82480 1.83165 1.83387 1.83669 1.84353 1.90267 1.94963 1.95157 1.96077 1.96199 2.07679 2.10887 2.11543 2.16424 2.18893 2.24923 2.25399 2.29625 2.32230 2.41566 2.41862 2.42198 2.42477 2.52105 2.56934 2.61560 2.65877 2.69307 2.96605 2.97605 2.98092 2.98205 2.98861 2.98918 2.99732 3.00518 3.02476 3.10264 3.14626 3.14972 3.15493 3.15912 3.17326 3.18299 3.21876 3.48950 3.53238 3.53432 3.53997 3.54128 3.60746 3.70928 3.71394 3.72013 3.72120 3.75454 3.76936 3.79106 4.79390 4.79878 4.80535 4.82921 4.83022 4.92383 5.17458 5.20485 5.21551 5.22924 5.27191 5.47456 5.47522 5.47788 5.48009 5.59968 5.60236 5.88135 49.69406 49.70017 49.72403 49.73113 49.77217 49.77917 1-A. 0.0097 -0.4576 -0.0019 0.4577 6.4660 -2.9388 -28.8019 0.1047 0.3647 -0.1785 14.8909 5.4861 -20.3770 0.1047 0.3647 -0.1785 0.6415 -1.2316 0.6578 0.0628 -31.6157 -0.4139 0.1132 5.3047 -0.0207 39.8152 -661.7902 -430.8367 -109.8707 -6.1742 8.6854 4.8512 -1.0938 -22.5253 0.5363 68.9509 -157.2876 -49.8824 -1.1479 11.0252 0.3443 0 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;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.0792,-1.1979,.2861;-.2562,-.0808,.0364;1.0377,-1.3623,.4607;1.6982,3.2996,-.8957;-1.0617,-3.2516,-2.112;-3.1635,2.4598,1.3673;2.6565,-1.5843,.8546;3.3779,-1.7545,.2392;-.6566,1.0228,-.2066;-1.2306,1.4511,.4742;2.9416,-1.9153,1.7136;-.0186,1.6724,-.5891;-.9819,-3.1695,-1.1557;-1.5136,-3.8736,-.7688;1.0706,2.7164,-1.3362;.917,3.0868,-2.2124;-2.2609,2.1925,1.5717;-2.1477,2.2931,2.5228;-.3063,-1.915,-.2745; 0.000000 1.192801 0.000000 0.988014 1.869857 0.000000 4.923962 4.014402 4.899982 0.000000 3.357034 3.913873 3.820341 7.212079 0.000000 5.006367 4.083970 5.751623 5.427949 7.010239 0.000000 2.667367 3.378384 1.680769 5.275864 5.040343 7.105671 0.000000 3.345615 4.006080 2.383142 5.445513 5.242044 7.862776 0.963362 0.000000 2.390779 1.198904 3.000810 3.347214 4.697348 3.290383 4.347408 4.918286 0.000000 2.961118 1.867569 3.613951 3.724479 5.369517 2.356127 4.946501 5.618651 0.988091 0.000000 3.278032 4.050138 2.345277 5.962332 5.696190 7.518890 0.963656 1.545931 5.026566 5.502316 0.000000 3.002406 1.876578 3.380478 2.385162 5.258613 3.786580 4.454976 4.895521 0.987646 1.627484 5.190048 0.000000 2.663075 3.389446 3.155532 7.007171 0.963090 6.543327 4.448838 4.791229 4.310755 4.905972 5.019928 4.969288 0.000000 3.287719 4.076169 3.785105 7.860467 1.547700 6.884632 5.026498 5.425224 5.002570 5.475172 5.463111 5.746842 0.963397 0.000000 4.351563 3.386503 4.457084 0.963360 6.384720 5.030153 5.080403 5.272021 2.669727 3.189695 5.852662 1.683515 6.236124 7.101264 0.000000 5.030249 4.058016 5.191835 1.545711 6.640834 5.464274 5.852533 5.958617 3.280238 3.808685 6.673335 2.347550 6.623052 7.512656 0.963650 0.000000 4.315504 3.397593 4.975074 4.794603 6.681712 0.963380 6.241674 7.010665 2.665333 1.677982 6.630139 3.157140 6.150266 6.544760 4.453000 5.021827 0.000000 4.706348 3.923723 5.268923 5.243142 7.307840 1.547565 6.395130 7.220124 3.359561 2.397288 6.653278 3.821348 6.688157 7.018945 5.042701 5.696078 0.963077 0.000000 0.988470 1.861059 1.628554 5.621019 2.394418 5.477109 3.187833 3.723270 2.959413 3.570072 3.808039 3.612674 1.675357 2.353314 4.946956 5.501832 4.909203 5.378136 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 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;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.1424,-.2986,-.3571;-.0038,-.2633,-.0033;-1.5512,.5423,-.6763;2.5961,2.684,.8147;-3.0065,-1.6809,2.0686;3.3585,-2.4524,-.766;-2.1793,1.9666,-1.3103;-2.5998,2.6779,-.815;1.1406,-.2946,.3527;1.7726,-.7993,-.2149;-2.4965,2.036,-2.2176;1.5483,.546,.6731;-2.8628,-1.6989,1.1165;-3.3518,-2.4548,.7735;2.1735,1.9737,1.3096;2.4902,2.0427,2.2171;2.8695,-1.6979,-1.1121;3.0213,-1.6782,-2.0629;-1.7715,-.803,.2146; 1.3209124 0.7715691 0.6347244 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= 216 216 216 216 216 MxSgAt= 19 MxSgA2= 19. 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= 210 RedAO= T EigKep= 6.96D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 216 216 216 216 216 MxSgAt= 19 MxSgA2= 19. 1 3.81544571e-03 -1.80037684e-01 -7.51900748e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 0.000729618 -0.002237366 0.000373191 -0.000192935 -0.000085519 -0.000076206 -0.000565250 -0.000195070 0.000148336 0.000714686 0.003650107 0.001742115 -0.001633646 -0.000068979 -0.003686736 -0.003240158 0.002137910 -0.001238094 -0.002898041 0.000950288 -0.000312050 0.002137412 -0.002873589 -0.002009949 -0.000839342 0.002180024 -0.000240790 0.000300113 0.000004468 -0.000637555 0.002619815 0.001525032 0.002640487 -0.000496322 -0.000101748 -0.000051024 0.001704613 0.002089235 0.001256352 -0.001153559 -0.003398645 0.001744249 -0.001686671 -0.002349723 0.001008298 0.002176764 0.000067823 -0.003416220 0.002465427 -0.001021584 -0.001836131 -0.000589489 -0.000574805 0.003989783 0.000446966 0.000302139 0.000601946 0.003989783 0.001791076 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -459.208420162035 -459.208420797728 -0.000000635693 -459.208420802404 -0.000000004676 -459.208420803914 -0.000000001510 -459.208420804274 -0.000000000360 -459.208420804273 0.000000000002 -459.208420804 6 4.577488007304e+02 -1.622656731670e+03 4.328675813577e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 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) PT7021.200S Tue Jul 18 19:22:29 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.722470 0.536740 0.452068 0.306212 0.307904 0.308641 -0.590100 0.307141 -0.730372 0.474352 0.301945 0.451965 -0.603476 0.309363 -0.590166 0.302171 -0.603418 0.307607 0.473891 1.00000 -19.28510 -19.28388 -19.28258 -19.28212 -19.28006 -19.27953 -1.19789 -1.17742 -1.17025 -1.16958 -1.16609 -1.15641 -0.71877 -0.70919 -0.70613 -0.69175 -0.69126 -0.68991 -0.68938 -0.59333 -0.56473 -0.54573 -0.54480 -0.52576 -0.49204 -0.48587 -0.47480 -0.47266 -0.47175 -0.47120 -0.12389 -0.10811 -0.09929 -0.09777 -0.04156 -0.02949 -0.02650 -0.02005 -0.01971 -0.01122 -0.00768 -0.00375 -0.00204 0.03266 0.03597 0.03694 0.04627 0.05671 0.05961 0.06229 0.06408 0.08607 0.09380 0.10030 0.11213 0.12369 0.12752 0.13701 0.14884 0.15362 0.16129 0.17618 0.18362 0.19781 0.21626 0.22626 0.24952 0.35539 0.35741 0.36081 0.36512 0.36929 0.37480 0.37878 0.38169 0.45003 0.45626 0.46042 0.51665 0.52444 0.76049 0.76941 0.78790 0.80232 0.81797 0.81995 0.83214 0.83916 0.84259 0.86033 0.86506 0.86849 0.87597 0.88958 0.92388 0.92806 0.95333 0.96359 1.10382 1.11307 1.11365 1.11401 1.11581 1.12816 1.13543 1.15796 1.18344 1.19698 1.21905 1.22154 1.24975 1.26777 1.32253 1.32628 1.34144 1.36262 1.38689 1.39719 1.40978 1.43824 1.49072 1.51191 1.53602 1.53699 1.58426 1.60607 1.62921 1.83115 1.83199 1.83706 1.83850 1.85137 1.85198 1.88803 1.93787 1.93875 1.95482 1.95775 2.08168 2.17017 2.17374 2.22254 2.22920 2.23344 2.23574 2.26277 2.26487 2.41383 2.41456 2.43121 2.43859 2.50284 2.52365 2.63022 2.67143 2.68567 2.93012 2.93122 2.95258 2.95413 2.98750 2.98790 2.99180 2.99286 3.02021 3.05363 3.14283 3.14549 3.15801 3.16629 3.17346 3.17374 3.23777 3.53862 3.54366 3.54594 3.54681 3.58168 3.62233 3.70039 3.71021 3.71462 3.72531 3.73086 3.74750 3.77407 4.78130 4.78916 4.79766 4.80830 4.82888 4.88628 5.18314 5.19929 5.21050 5.23342 5.24807 5.47014 5.47294 5.47512 5.47854 5.60581 5.61136 5.89208 49.68827 49.70229 49.72547 49.73057 49.77116 49.77668 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.775081 0.563754 0.493922 0.311407 0.313969 0.311859 -0.619243 0.311705 -0.777573 0.497866 0.310237 0.492878 -0.625517 0.312110 -0.618927 0.309917 -0.625547 0.313799 0.498463 1.00000 -7.62175839e-03 2.80690781e-01 2.62701081e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0194 0.7134 0.0067 0.7137 8.9474 -7.3501 -19.2414 -0.0018 -2.0195 -0.0566 14.8288 -1.4688 -13.3600 -0.0018 -2.0195 -0.0566 0.3521 11.0077 0.1027 -0.0448 -19.4022 -0.2303 -0.0952 5.6655 0.1669 57.8847 -759.5694 -361.7343 -151.2170 -1.2216 -50.0868 0.5521 -0.3242 -3.1891 -0.2714 72.9436 -62.9123 -75.1121 -0.1640 8.0767 0.1414 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -459.2084208 3.964E-9 6.144E-6 -0.4387859,9.8003881,-9.3616022,-2.9399021,-1.9235664,2.945115 C01 [X(H13O6)] 0.2682294 0.0740119 -0.0377825 0.000011724 -0.000014012 -0.000003580 -0.000008267 0.000026095 -0.000003166 -0.000011489 -0.000001958 -0.000000551 0.000001119 -0.000001100 0.000001749 0.000003271 0.000005504 0.000000288 0.000001372 -0.000002774 -0.000008087 0.000009162 -0.000002689 0.000002364 -0.000001957 0.000001127 -0.000000568 0.000004825 -0.000009256 0.000001555 -0.000005254 0.000003034 0.000001782 -0.000001605 0.000001389 -0.000000487 0.000000219 -0.000004827 0.000001430 -0.000005184 -0.000011000 -0.000008867 0.000001756 0.000003752 0.000006689 0.000000869 0.000004866 -0.000001351 -0.000001410 -0.000001496 -0.000001374 -0.000004684 0.000004913 0.000007981 0.000005844 -0.000003675 -0.000000428 -0.000000311 0.000002108 0.000004621 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.0792,-1.1979,.2861;-.2562,-.0808,.0364;1.0377,-1.3623,.4607;1.6982,3.2996,-.8957;-1.0617,-3.2516,-2.112;-3.1635,2.4598,1.3673;2.6565,-1.5843,.8546;3.3779,-1.7545,.2392;-.6566,1.0228,-.2066;-1.2306,1.4511,.4742;2.9416,-1.9153,1.7136;-.0186,1.6724,-.5891;-.9819,-3.1695,-1.1557;-1.5136,-3.8736,-.7688;1.0706,2.7164,-1.3362;.917,3.0868,-2.2124;-2.2609,2.1925,1.5717;-2.1477,2.2931,2.5228;-.3063,-1.915,-.2745; Gaussian 16 GINC-BELVIS7 LAMSABHI Optimization basicity/ CONF67 gas EM64L-G16RevC.01 51 C1[X(H13O6)] 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 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;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.0792,-1.1979,.2861;-.2562,-.0808,.0364;1.0377,-1.3623,.4607;1.6982,3.2996,-.8957;-1.0617,-3.2516,-2.112;-3.1635,2.4598,1.3673;2.6565,-1.5843,.8546;3.3779,-1.7545,.2392;-.6566,1.0228,-.2066;-1.2306,1.4511,.4742;2.9416,-1.9153,1.7136;-.0186,1.6724,-.5891;-.9819,-3.1695,-1.1557;-1.5136,-3.8736,-.7688;1.0706,2.7164,-1.3362;.917,3.0868,-2.2124;-2.2609,2.1925,1.5717;-2.1477,2.2931,2.5228;-.3063,-1.915,-.2745; Optimization basicity/ CONF67 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 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 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/basicity/gas/CONF67/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 3 4 5 6 7 7 9 9 10 12 13 13 15 17 2 3 19 9 7 15 13 17 8 11 10 12 17 15 14 19 16 18 1.1928 0.988 0.9885 1.1989 1.6808 0.9634 0.9631 0.9634 0.9634 0.9637 0.9881 0.9876 1.678 1.6835 0.9634 1.6754 0.9637 0.9631 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 3 3 3 8 2 2 10 5 5 14 4 4 12 6 6 10 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 8 11 11 10 12 12 14 19 19 12 16 16 10 18 18 117.749 116.8132 110.9675 126.5012 122.63 106.6891 116.9593 117.916 110.9209 106.9081 128.2733 123.9576 126.4409 106.6678 122.6006 123.9936 106.897 128.3155 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 1 1 9 9 1 1 1 9 9 1 2 3 10 12 19 2 3 10 12 19 9 7 17 15 13 9 7 17 15 13 5 4 4 3 8 5 4 4 3 8 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.5796 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.0936 180.5938 178.9024 180.5597 176.5078 176.2329 176.8455 175.6909 176.8117 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 19 19 3 3 19 19 2 2 3 3 2 2 10 10 2 2 12 12 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 8 11 8 11 10 12 10 12 5 14 5 14 4 16 4 16 6 18 6 18 -87.1773 117.7903 52.8282 -102.2042 -112.423 24.7138 110.7752 -112.088 49.0714 -118.9419 -91.1257 100.861 -87.5123 117.7517 52.8596 -101.8765 -118.7165 49.7523 100.6986 -90.8325 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00025 0.00029 0.00045 0.00048 0.00074 0.00097 0.00124 0.00137 0.00229 0.00270 0.00332 0.00622 0.01179 0.01243 0.01317 0.01459 0.01717 0.01785 0.01842 0.01907 0.01971 0.02014 0.02030 0.02074 0.02258 0.02400 0.02659 0.03312 0.03553 0.04114 0.05316 0.05910 0.08233 0.08650 0.10239 0.10250 0.10348 0.10352 0.26449 0.45153 0.45268 0.45447 0.45719 0.53376 0.53385 0.53482 0.53490 0.53869 0.53871 0.53974 0.53980 Angle between quadratic step and forces= 61.19 degrees. 1 2 3 0.00296076 0.00000569 0.00000000 0.00000392 0.00000108 0.00000108 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2.25407 1.86708 1.86794 2.26560 3.17619 1.82049 1.81998 1.82053 1.82049 1.82105 1.86722 1.86638 3.17093 3.18138 1.82056 3.16597 1.82103 1.81995 2.05511 2.03877 1.93675 2.20786 2.14030 1.86208 2.04132 2.05802 1.93593 1.86590 2.23879 2.16347 2.20681 1.86170 2.13978 2.16410 1.86570 2.23953 3.11680 3.12577 3.15196 3.12244 3.15136 3.08064 3.07584 3.08654 3.06639 3.08595 -1.52153 2.05583 0.92203 -1.78380 -1.96215 0.43134 1.93339 -1.95630 0.85646 -2.07593 -1.59044 1.76036 -1.52738 2.05515 0.92257 -1.77808 -2.07199 0.86834 1.75752 -1.58533 0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00570 -0.00037 -0.00035 -0.00578 0.00274 -0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00036 0.00032 -0.00252 -0.00242 -0.00002 0.00242 0.00000 0.00001 0.00150 0.00137 -0.00037 -0.00049 -0.00020 -0.00016 -0.00116 -0.00140 0.00044 -0.00002 0.00033 0.00013 0.00055 0.00021 0.00033 -0.00049 0.00018 -0.00040 0.00014 -0.00081 -0.00037 0.00086 0.00022 -0.00019 -0.00000 -0.00034 -0.00004 0.00025 -0.00296 -0.00070 0.00050 0.00276 0.00294 0.00029 -0.00020 -0.00286 0.00509 0.00212 0.00149 -0.00148 0.00289 -0.00004 -0.00001 -0.00294 -0.00182 -0.00673 0.00130 -0.00361 0.00570 -0.00037 -0.00035 -0.00578 0.00274 -0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00036 0.00032 -0.00252 -0.00242 -0.00002 0.00242 0.00000 0.00001 0.00150 0.00137 -0.00037 -0.00049 -0.00020 -0.00016 -0.00116 -0.00140 0.00044 -0.00002 0.00033 0.00013 0.00055 0.00021 0.00033 -0.00049 0.00017 -0.00040 0.00014 -0.00081 -0.00037 0.00086 0.00022 -0.00019 -0.00000 -0.00034 -0.00004 0.00025 -0.00296 -0.00070 0.00050 0.00276 0.00295 0.00029 -0.00020 -0.00286 0.00509 0.00212 0.00149 -0.00148 0.00289 -0.00004 -0.00001 -0.00294 -0.00182 -0.00673 0.00130 -0.00361 2.25977 1.86670 1.86759 2.25982 3.17894 1.82049 1.81996 1.82054 1.82049 1.82104 1.86758 1.86670 3.16840 3.17896 1.82054 3.16838 1.82104 1.81996 2.05661 2.04014 1.93637 2.20737 2.14010 1.86191 2.04016 2.05662 1.93637 1.86588 2.23912 2.16360 2.20736 1.86191 2.14011 2.16361 1.86588 2.23913 3.11694 3.12496 3.15158 3.12330 3.15158 3.08046 3.07584 3.08620 3.06635 3.08620 -1.52449 2.05513 0.92253 -1.78104 -1.95921 0.43163 1.93319 -1.95916 0.86155 -2.07381 -1.58895 1.75888 -1.52449 2.05511 0.92256 -1.78102 -2.07382 0.86161 1.75883 -1.58893 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.010437 0.002960 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.092298e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 272.8429342483 19 19 19 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) -0.0110054707 0.000000 1.192801 0.000000 0.988014 1.869857 0.000000 4.923962 4.014402 4.899982 0.000000 3.357034 3.913873 3.820341 7.212079 0.000000 5.006367 4.083970 5.751623 5.427949 7.010239 0.000000 2.667367 3.378384 1.680769 5.275864 5.040343 7.105671 0.000000 3.345615 4.006080 2.383142 5.445513 5.242044 7.862776 0.963362 0.000000 2.390779 1.198904 3.000810 3.347214 4.697348 3.290383 4.347408 4.918286 0.000000 2.961118 1.867569 3.613951 3.724479 5.369517 2.356127 4.946501 5.618651 0.988091 0.000000 3.278032 4.050138 2.345277 5.962332 5.696190 7.518890 0.963656 1.545931 5.026566 5.502316 0.000000 3.002406 1.876578 3.380478 2.385162 5.258613 3.786580 4.454976 4.895521 0.987646 1.627484 5.190048 0.000000 2.663075 3.389446 3.155532 7.007171 0.963090 6.543327 4.448838 4.791229 4.310755 4.905972 5.019928 4.969288 0.000000 3.287719 4.076169 3.785105 7.860467 1.547700 6.884632 5.026498 5.425224 5.002570 5.475172 5.463111 5.746842 0.963397 0.000000 4.351563 3.386503 4.457084 0.963360 6.384720 5.030153 5.080403 5.272021 2.669727 3.189695 5.852662 1.683515 6.236124 7.101264 0.000000 5.030249 4.058016 5.191835 1.545711 6.640834 5.464274 5.852533 5.958617 3.280238 3.808685 6.673335 2.347550 6.623052 7.512656 0.963650 0.000000 4.315504 3.397593 4.975074 4.794603 6.681712 0.963380 6.241674 7.010665 2.665333 1.677982 6.630139 3.157140 6.150266 6.544760 4.453000 5.021827 0.000000 4.706348 3.923723 5.268923 5.243142 7.307840 1.547565 6.395130 7.220124 3.359561 2.397288 6.653278 3.821348 6.688157 7.018945 5.042701 5.696078 0.963077 0.000000 0.988470 1.861059 1.628554 5.621019 2.394418 5.477109 3.187833 3.723270 2.959413 3.570072 3.808039 3.612674 1.675357 2.353314 4.946956 5.501832 4.909203 5.378136 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 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;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.1424,-.2986,-.3571;-.0038,-.2633,-.0033;-1.5512,.5423,-.6763;2.5961,2.684,.8147;-3.0065,-1.6809,2.0686;3.3585,-2.4524,-.766;-2.1793,1.9666,-1.3103;-2.5998,2.6779,-.815;1.1406,-.2946,.3527;1.7726,-.7993,-.2149;-2.4965,2.036,-2.2176;1.5483,.546,.6731;-2.8628,-1.6989,1.1165;-3.3518,-2.4548,.7735;2.1735,1.9737,1.3096;2.4902,2.0427,2.2171;2.8695,-1.6979,-1.1121;3.0213,-1.6782,-2.0629;-1.7715,-.803,.2146; 1.3209124 0.7715691 0.6347244 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= 210 RedAO= T EigKep= 6.96D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 216 216 216 216 216 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.208420804281 -459.208420804 1 4.577487989467e+02 -1.622656741448e+03 4.328675929197e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 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= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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. 5789 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=253805377. 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= 22155 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 9.00D-15 1.67D-09 XBig12= 2.10D+01 1.43D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 9.00D-15 1.67D-09 XBig12= 7.70D-01 1.98D-01. 57 vectors produced by pass 2 Test12= 9.00D-15 1.67D-09 XBig12= 5.77D-03 9.55D-03. 57 vectors produced by pass 3 Test12= 9.00D-15 1.67D-09 XBig12= 2.35D-05 6.42D-04. 57 vectors produced by pass 4 Test12= 9.00D-15 1.67D-09 XBig12= 2.75D-08 1.87D-05. 25 vectors produced by pass 5 Test12= 9.00D-15 1.67D-09 XBig12= 1.88D-11 5.18D-07. 3 vectors produced by pass 6 Test12= 9.00D-15 1.67D-09 XBig12= 1.33D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 313 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 48.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 51.275 -0.003 49.163 -0.159 -0.013 45.278 54.067 0.000 54.834 0.156 -0.013 55.050 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2018.900S Tue Jul 18 19:26:52 2023 -19.28510 -19.28388 -19.28258 -19.28212 -19.28006 -19.27953 -1.19789 -1.17742 -1.17025 -1.16958 -1.16609 -1.15641 -0.71877 -0.70919 -0.70613 -0.69175 -0.69126 -0.68991 -0.68938 -0.59333 -0.56473 -0.54573 -0.54480 -0.52576 -0.49204 -0.48587 -0.47480 -0.47266 -0.47175 -0.47120 -0.12389 -0.10811 -0.09929 -0.09777 -0.04156 -0.02949 -0.02650 -0.02005 -0.01971 -0.01122 -0.00768 -0.00375 -0.00204 0.03266 0.03597 0.03694 0.04627 0.05671 0.05961 0.06229 0.06408 0.08607 0.09380 0.10030 0.11213 0.12369 0.12752 0.13701 0.14884 0.15362 0.16129 0.17618 0.18362 0.19781 0.21626 0.22626 0.24952 0.35539 0.35741 0.36081 0.36512 0.36929 0.37480 0.37878 0.38169 0.45003 0.45626 0.46042 0.51665 0.52444 0.76049 0.76941 0.78790 0.80232 0.81797 0.81995 0.83214 0.83916 0.84259 0.86033 0.86506 0.86849 0.87597 0.88958 0.92388 0.92806 0.95333 0.96359 1.10382 1.11307 1.11365 1.11401 1.11581 1.12816 1.13543 1.15796 1.18344 1.19698 1.21905 1.22154 1.24975 1.26777 1.32253 1.32628 1.34144 1.36262 1.38689 1.39719 1.40978 1.43824 1.49072 1.51191 1.53602 1.53699 1.58426 1.60607 1.62921 1.83115 1.83199 1.83706 1.83850 1.85137 1.85198 1.88803 1.93787 1.93875 1.95482 1.95775 2.08168 2.17017 2.17374 2.22254 2.22920 2.23344 2.23574 2.26277 2.26487 2.41383 2.41456 2.43121 2.43859 2.50284 2.52365 2.63022 2.67143 2.68567 2.93012 2.93122 2.95258 2.95413 2.98750 2.98790 2.99180 2.99286 3.02021 3.05363 3.14283 3.14549 3.15801 3.16629 3.17346 3.17374 3.23777 3.53862 3.54366 3.54594 3.54681 3.58168 3.62233 3.70039 3.71021 3.71462 3.72531 3.73086 3.74750 3.77407 4.78130 4.78916 4.79766 4.80830 4.82888 4.88628 5.18314 5.19929 5.21050 5.23342 5.24807 5.47014 5.47294 5.47512 5.47854 5.60581 5.61136 5.89208 49.68827 49.70229 49.72547 49.73057 49.77116 49.77668 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.775081 0.563754 0.493922 0.311407 0.313969 0.311859 -0.619243 0.311705 -0.777573 0.497866 0.310237 0.492878 -0.625517 0.312110 -0.618927 0.309917 -0.625547 0.313799 0.498463 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.781059 0.002700 0.213170 0.000562 0.002397 0.000112 1.00000 -7.62177843e-03 2.80690666e-01 2.62704014e-03 5.12750497e+01 -3.22131347e-03 4.91627150e+01 -1.59390830e-01 -1.30340572e-02 4.52775344e+01 -1.2874 -0.0003 0.0008 0.0011 1.0414 2.8625 12.8261 30.8686 34.2379 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 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.8229 30.8684 34.2378 43.9736 58.7899 75.2900 79.9411 91.0221 100.8854 106.5256 126.6820 149.6004 186.5770 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AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.0792,-1.1979,.2861;-.2562,-.0808,.0364;1.0377,-1.3623,.4607;1.6982,3.2996,-.8957;-1.0617,-3.2516,-2.112;-3.1635,2.4598,1.3673;2.6565,-1.5843,.8546;3.3779,-1.7545,.2392;-.6566,1.0228,-.2066;-1.2306,1.4511,.4742;2.9416,-1.9153,1.7136;-.0186,1.6724,-.5891;-.9819,-3.1695,-1.1557;-1.5136,-3.8736,-.7688;1.0706,2.7164,-1.3362;.917,3.0868,-2.2124;-2.2609,2.1925,1.5717;-2.1477,2.2931,2.5228;-.3063,-1.915,-.2745; Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(H13O6)] 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 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;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.0792,-1.1979,.2861;-.2562,-.0808,.0364;1.0377,-1.3623,.4607;1.6982,3.2996,-.8957;-1.0617,-3.2516,-2.112;-3.1635,2.4598,1.3673;2.6565,-1.5843,.8546;3.3779,-1.7545,.2392;-.6566,1.0228,-.2066;-1.2306,1.4511,.4742;2.9416,-1.9153,1.7136;-.0186,1.6724,-.5891;-.9819,-3.1695,-1.1557;-1.5136,-3.8736,-.7688;1.0706,2.7164,-1.3362;.917,3.0868,-2.2124;-2.2609,2.1925,1.5717;-2.1477,2.2931,2.5228;-.3063,-1.915,-.2745; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #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 basicity/ CONF67 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 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 272.8429342483 19 19 19 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) -0.0110054707 0.000000 1.192801 0.000000 0.988014 1.869857 0.000000 4.923962 4.014402 4.899982 0.000000 3.357034 3.913873 3.820341 7.212079 0.000000 5.006367 4.083970 5.751623 5.427949 7.010239 0.000000 2.667367 3.378384 1.680769 5.275864 5.040343 7.105671 0.000000 3.345615 4.006080 2.383142 5.445513 5.242044 7.862776 0.963362 0.000000 2.390779 1.198904 3.000810 3.347214 4.697348 3.290383 4.347408 4.918286 0.000000 2.961118 1.867569 3.613951 3.724479 5.369517 2.356127 4.946501 5.618651 0.988091 0.000000 3.278032 4.050138 2.345277 5.962332 5.696190 7.518890 0.963656 1.545931 5.026566 5.502316 0.000000 3.002406 1.876578 3.380478 2.385162 5.258613 3.786580 4.454976 4.895521 0.987646 1.627484 5.190048 0.000000 2.663075 3.389446 3.155532 7.007171 0.963090 6.543327 4.448838 4.791229 4.310755 4.905972 5.019928 4.969288 0.000000 3.287719 4.076169 3.785105 7.860467 1.547700 6.884632 5.026498 5.425224 5.002570 5.475172 5.463111 5.746842 0.963397 0.000000 4.351563 3.386503 4.457084 0.963360 6.384720 5.030153 5.080403 5.272021 2.669727 3.189695 5.852662 1.683515 6.236124 7.101264 0.000000 5.030249 4.058016 5.191835 1.545711 6.640834 5.464274 5.852533 5.958617 3.280238 3.808685 6.673335 2.347550 6.623052 7.512656 0.963650 0.000000 4.315504 3.397593 4.975074 4.794603 6.681712 0.963380 6.241674 7.010665 2.665333 1.677982 6.630139 3.157140 6.150266 6.544760 4.453000 5.021827 0.000000 4.706348 3.923723 5.268923 5.243142 7.307840 1.547565 6.395130 7.220124 3.359561 2.397288 6.653278 3.821348 6.688157 7.018945 5.042701 5.696078 0.963077 0.000000 0.988470 1.861059 1.628554 5.621019 2.394418 5.477109 3.187833 3.723270 2.959413 3.570072 3.808039 3.612674 1.675357 2.353314 4.946956 5.501832 4.909203 5.378136 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 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;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.1424,-.2986,-.3571;-.0038,-.2633,-.0033;-1.5512,.5423,-.6763;2.5961,2.684,.8147;-3.0065,-1.6809,2.0686;3.3585,-2.4524,-.766;-2.1793,1.9666,-1.3103;-2.5998,2.6779,-.815;1.1406,-.2946,.3527;1.7726,-.7993,-.2149;-2.4965,2.036,-2.2176;1.5483,.546,.6731;-2.8628,-1.6989,1.1165;-3.3518,-2.4548,.7735;2.1735,1.9737,1.3096;2.4902,2.0427,2.2171;2.8695,-1.6979,-1.1121;3.0213,-1.6782,-2.0629;-1.7715,-.803,.2146; 1.3209124 0.7715691 0.6347244 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= 210 RedAO= T EigKep= 6.96D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 216 216 216 216 216 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.208420804274 -459.208420804 1 4.577488012871e+02 -1.622656741949e+03 4.328675910801e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 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. PT36.100S Tue Jul 18 19:26:57 2023 -19.28510 -19.28388 -19.28258 -19.28212 -19.28006 -19.27953 -1.19789 -1.17742 -1.17025 -1.16958 -1.16609 -1.15641 -0.71877 -0.70919 -0.70613 -0.69175 -0.69126 -0.68991 -0.68938 -0.59333 -0.56473 -0.54573 -0.54480 -0.52576 -0.49204 -0.48587 -0.47480 -0.47266 -0.47175 -0.47120 -0.12389 -0.10811 -0.09929 -0.09777 -0.04156 -0.02949 -0.02650 -0.02005 -0.01971 -0.01122 -0.00768 -0.00375 -0.00204 0.03266 0.03597 0.03694 0.04627 0.05671 0.05961 0.06229 0.06408 0.08607 0.09380 0.10030 0.11213 0.12369 0.12752 0.13701 0.14884 0.15362 0.16129 0.17618 0.18362 0.19781 0.21626 0.22626 0.24952 0.35539 0.35741 0.36081 0.36512 0.36929 0.37480 0.37878 0.38169 0.45003 0.45626 0.46042 0.51665 0.52444 0.76049 0.76941 0.78790 0.80232 0.81797 0.81995 0.83214 0.83916 0.84259 0.86033 0.86506 0.86849 0.87597 0.88958 0.92388 0.92806 0.95333 0.96359 1.10382 1.11307 1.11365 1.11401 1.11581 1.12816 1.13543 1.15796 1.18344 1.19698 1.21905 1.22154 1.24975 1.26777 1.32253 1.32628 1.34144 1.36262 1.38689 1.39719 1.40978 1.43824 1.49072 1.51191 1.53602 1.53699 1.58426 1.60607 1.62921 1.83115 1.83199 1.83706 1.83850 1.85137 1.85198 1.88803 1.93787 1.93875 1.95482 1.95775 2.08168 2.17017 2.17374 2.22254 2.22920 2.23344 2.23574 2.26277 2.26487 2.41383 2.41456 2.43121 2.43859 2.50284 2.52365 2.63022 2.67143 2.68567 2.93012 2.93122 2.95258 2.95413 2.98750 2.98790 2.99180 2.99286 3.02021 3.05363 3.14283 3.14549 3.15801 3.16629 3.17346 3.17374 3.23777 3.53862 3.54366 3.54594 3.54681 3.58168 3.62233 3.70039 3.71021 3.71462 3.72531 3.73086 3.74750 3.77407 4.78130 4.78916 4.79766 4.80830 4.82888 4.88628 5.18314 5.19929 5.21050 5.23342 5.24807 5.47014 5.47294 5.47512 5.47854 5.60581 5.61136 5.89208 49.68827 49.70229 49.72547 49.73057 49.77116 49.77668 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.775081 0.563754 0.493922 0.311407 0.313969 0.311859 -0.619243 0.311705 -0.777573 0.497866 0.310237 0.492878 -0.625517 0.312110 -0.618927 0.309917 -0.625547 0.313799 0.498463 1.00000 -0.0194 0.7134 0.0067 0.7137 8.9474 -7.3501 -19.2414 -0.0018 -2.0195 -0.0566 14.8288 -1.4688 -13.3600 -0.0018 -2.0195 -0.0566 0.3521 11.0077 0.1027 -0.0448 -19.4022 -0.2303 -0.0952 5.6655 0.1669 57.8847 -759.5693 -361.7343 -151.2170 -1.2216 -50.0868 0.5521 -0.3242 -3.1890 -0.2714 72.9436 -62.9123 -75.1121 -0.1640 8.0767 0.1414 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS7 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/ CONF67 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.2084208 RMSD=1.127e-09 Dipole=0.2682295,0.0740119,-0.0377825 Quadrupole=-0.4387865,9.8003891,-9.3616025,-2.9399027,-1.9235662,2.9451147 PG=C01 [X(H13O6)] 0 0.0792027791 -1.1979168308 0.2860585461 0 -0.2561717781 -0.0807845129 0.0364341746 0 1.0376626224 -1.3623358634 0.4606780157 0 1.698166558 3.2996119202 -0.8957151553 0 -1.0616837767 -3.2515736786 -2.111971854 0 -3.1635417283 2.4598481726 1.3672968209 0 2.6564649489 -1.5843133485 0.8546210575 0 3.3778631379 -1.7545042926 0.2392465268 0 -0.6566446517 1.0228206927 -0.2065653783 0 -1.2306443247 1.4510676051 0.4742089481 0 2.941554584 -1.9152612907 1.7135917494 0 -0.0186049464 1.6724398615 -0.5891150292 0 -0.9819130279 -3.1695471118 -1.1557027167 0 -1.5135827829 -3.8736360809 -0.7687667032 0 1.0705808406 2.7163622761 -1.3361908104 0 0.9169950403 3.0868347009 -2.2124232211 0 -2.2608784919 2.1924519201 1.5717476627 0 -2.1477326471 2.2931086217 2.5228436441 0 -0.3062939528 -1.9149948882 -0.2745337565 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 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;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.0792,-1.1979,.2861;-.2562,-.0808,.0364;1.0377,-1.3623,.4607;1.6982,3.2996,-.8957;-1.0617,-3.2516,-2.112;-3.1635,2.4598,1.3673;2.6565,-1.5843,.8546;3.3779,-1.7545,.2392;-.6566,1.0228,-.2066;-1.2306,1.4511,.4742;2.9416,-1.9153,1.7136;-.0186,1.6724,-.5891;-.9819,-3.1695,-1.1557;-1.5136,-3.8736,-.7688;1.0706,2.7164,-1.3362;.917,3.0868,-2.2124;-2.2609,2.1925,1.5717;-2.1477,2.2931,2.5228;-.3063,-1.915,-.2745; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=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=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF67 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 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 272.8429342483 19 19 19 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) -0.0110054707 0.000000 1.192801 0.000000 0.988014 1.869857 0.000000 4.923962 4.014402 4.899982 0.000000 3.357034 3.913873 3.820341 7.212079 0.000000 5.006367 4.083970 5.751623 5.427949 7.010239 0.000000 2.667367 3.378384 1.680769 5.275864 5.040343 7.105671 0.000000 3.345615 4.006080 2.383142 5.445513 5.242044 7.862776 0.963362 0.000000 2.390779 1.198904 3.000810 3.347214 4.697348 3.290383 4.347408 4.918286 0.000000 2.961118 1.867569 3.613951 3.724479 5.369517 2.356127 4.946501 5.618651 0.988091 0.000000 3.278032 4.050138 2.345277 5.962332 5.696190 7.518890 0.963656 1.545931 5.026566 5.502316 0.000000 3.002406 1.876578 3.380478 2.385162 5.258613 3.786580 4.454976 4.895521 0.987646 1.627484 5.190048 0.000000 2.663075 3.389446 3.155532 7.007171 0.963090 6.543327 4.448838 4.791229 4.310755 4.905972 5.019928 4.969288 0.000000 3.287719 4.076169 3.785105 7.860467 1.547700 6.884632 5.026498 5.425224 5.002570 5.475172 5.463111 5.746842 0.963397 0.000000 4.351563 3.386503 4.457084 0.963360 6.384720 5.030153 5.080403 5.272021 2.669727 3.189695 5.852662 1.683515 6.236124 7.101264 0.000000 5.030249 4.058016 5.191835 1.545711 6.640834 5.464274 5.852533 5.958617 3.280238 3.808685 6.673335 2.347550 6.623052 7.512656 0.963650 0.000000 4.315504 3.397593 4.975074 4.794603 6.681712 0.963380 6.241674 7.010665 2.665333 1.677982 6.630139 3.157140 6.150266 6.544760 4.453000 5.021827 0.000000 4.706348 3.923723 5.268923 5.243142 7.307840 1.547565 6.395130 7.220124 3.359561 2.397288 6.653278 3.821348 6.688157 7.018945 5.042701 5.696078 0.963077 0.000000 0.988470 1.861059 1.628554 5.621019 2.394418 5.477109 3.187833 3.723270 2.959413 3.570072 3.808039 3.612674 1.675357 2.353314 4.946956 5.501832 4.909203 5.378136 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 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;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.1424,-.2986,-.3571;-.0038,-.2633,-.0033;-1.5512,.5423,-.6763;2.5961,2.684,.8147;-3.0065,-1.6809,2.0686;3.3585,-2.4524,-.766;-2.1793,1.9666,-1.3103;-2.5998,2.6779,-.815;1.1406,-.2946,.3527;1.7726,-.7993,-.2149;-2.4965,2.036,-2.2176;1.5483,.546,.6731;-2.8628,-1.6989,1.1165;-3.3518,-2.4548,.7735;2.1735,1.9737,1.3096;2.4902,2.0427,2.2171;2.8695,-1.6979,-1.1121;3.0213,-1.6782,-2.0629;-1.7715,-.803,.2146; 1.3209124 0.7715691 0.6347244 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= 210 RedAO= T EigKep= 6.96D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 216 216 216 216 216 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.208420804274 -459.208420804 1 4.577488012871e+02 -1.622656741949e+03 4.328675910801e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 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. PT239.800S Tue Jul 18 19:27:31 2023 -19.28510 -19.28388 -19.28258 -19.28212 -19.28006 -19.27953 -1.19789 -1.17742 -1.17025 -1.16958 -1.16609 -1.15641 -0.71877 -0.70919 -0.70613 -0.69175 -0.69126 -0.68991 -0.68938 -0.59333 -0.56473 -0.54573 -0.54480 -0.52576 -0.49204 -0.48587 -0.47480 -0.47266 -0.47175 -0.47120 -0.12389 -0.10811 -0.09929 -0.09777 -0.04156 -0.02949 -0.02650 -0.02005 -0.01971 -0.01122 -0.00768 -0.00375 -0.00204 0.03266 0.03597 0.03694 0.04627 0.05671 0.05961 0.06229 0.06408 0.08607 0.09380 0.10030 0.11213 0.12369 0.12752 0.13701 0.14884 0.15362 0.16129 0.17618 0.18362 0.19781 0.21626 0.22626 0.24952 0.35539 0.35741 0.36081 0.36512 0.36929 0.37480 0.37878 0.38169 0.45003 0.45626 0.46042 0.51665 0.52444 0.76049 0.76941 0.78790 0.80232 0.81797 0.81995 0.83214 0.83916 0.84259 0.86033 0.86506 0.86849 0.87597 0.88958 0.92388 0.92806 0.95333 0.96359 1.10382 1.11307 1.11365 1.11401 1.11581 1.12816 1.13543 1.15796 1.18344 1.19698 1.21905 1.22154 1.24975 1.26777 1.32253 1.32628 1.34144 1.36262 1.38689 1.39719 1.40978 1.43824 1.49072 1.51191 1.53602 1.53699 1.58426 1.60607 1.62921 1.83115 1.83199 1.83706 1.83850 1.85137 1.85198 1.88803 1.93787 1.93875 1.95482 1.95775 2.08168 2.17017 2.17374 2.22254 2.22920 2.23344 2.23574 2.26277 2.26487 2.41383 2.41456 2.43121 2.43859 2.50284 2.52365 2.63022 2.67143 2.68567 2.93012 2.93122 2.95258 2.95413 2.98750 2.98790 2.99180 2.99286 3.02021 3.05363 3.14283 3.14549 3.15801 3.16629 3.17346 3.17374 3.23777 3.53862 3.54366 3.54594 3.54681 3.58168 3.62233 3.70039 3.71021 3.71462 3.72531 3.73086 3.74750 3.77407 4.78130 4.78916 4.79766 4.80830 4.82888 4.88628 5.18314 5.19929 5.21050 5.23342 5.24807 5.47014 5.47294 5.47512 5.47854 5.60581 5.61136 5.89208 49.68827 49.70229 49.72547 49.73057 49.77116 49.77668 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.775081 0.563754 0.493922 0.311407 0.313969 0.311859 -0.619243 0.311705 -0.777573 0.497866 0.310237 0.492878 -0.625517 0.312110 -0.618927 0.309917 -0.625547 0.313799 0.498463 1.00000 -0.0194 0.7134 0.0067 0.7137 8.9474 -7.3501 -19.2414 -0.0018 -2.0195 -0.0566 14.8288 -1.4688 -13.3600 -0.0018 -2.0195 -0.0566 0.3521 11.0077 0.1027 -0.0448 -19.4022 -0.2303 -0.0952 5.6655 0.1669 57.8847 -759.5693 -361.7343 -151.2170 -1.2216 -50.0868 0.5521 -0.3242 -3.1890 -0.2714 72.9436 -62.9123 -75.1121 -0.1640 8.0767 0.1414 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS7 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/ CONF67 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.2084208 RMSD=1.127e-09 Dipole=0.2682295,0.0740119,-0.0377825 Quadrupole=-0.4387865,9.8003891,-9.3616025,-2.9399027,-1.9235662,2.9451147 PG=C01 [X(H13O6)] 0 0.0792027791 -1.1979168308 0.2860585461 0 -0.2561717781 -0.0807845129 0.0364341746 0 1.0376626224 -1.3623358634 0.4606780157 0 1.698166558 3.2996119202 -0.8957151553 0 -1.0616837767 -3.2515736786 -2.111971854 0 -3.1635417283 2.4598481726 1.3672968209 0 2.6564649489 -1.5843133485 0.8546210575 0 3.3778631379 -1.7545042926 0.2392465268 0 -0.6566446517 1.0228206927 -0.2065653783 0 -1.2306443247 1.4510676051 0.4742089481 0 2.941554584 -1.9152612907 1.7135917494 0 -0.0186049464 1.6724398615 -0.5891150292 0 -0.9819130279 -3.1695471118 -1.1557027167 0 -1.5135827829 -3.8736360809 -0.7687667032 0 1.0705808406 2.7163622761 -1.3361908104 0 0.9169950403 3.0868347009 -2.2124232211 0 -2.2608784919 2.1924519201 1.5717476627 0 -2.1477326471 2.2931086217 2.5228436441 0 -0.3062939528 -1.9149948882 -0.2745337565 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(H13O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 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;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.0792,-1.1979,.2861;-.2562,-.0808,.0364;1.0377,-1.3623,.4607;1.6982,3.2996,-.8957;-1.0617,-3.2516,-2.112;-3.1635,2.4598,1.3673;2.6565,-1.5843,.8546;3.3779,-1.7545,.2392;-.6566,1.0228,-.2066;-1.2306,1.4511,.4742;2.9416,-1.9153,1.7136;-.0186,1.6724,-.5891;-.9819,-3.1695,-1.1557;-1.5136,-3.8736,-.7688;1.0706,2.7164,-1.3362;.917,3.0868,-2.2124;-2.2609,2.1925,1.5717;-2.1477,2.2931,2.5228;-.3063,-1.915,-.2745; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #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 basicity/ CONF67 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 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 387 A 351 A 351 491 387 30 30 272.8429342483 19 19 19 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) -0.0110054707 0.000000 1.192801 0.000000 0.988014 1.869857 0.000000 4.923962 4.014402 4.899982 0.000000 3.357034 3.913873 3.820341 7.212079 0.000000 5.006367 4.083970 5.751623 5.427949 7.010239 0.000000 2.667367 3.378384 1.680769 5.275864 5.040343 7.105671 0.000000 3.345615 4.006080 2.383142 5.445513 5.242044 7.862776 0.963362 0.000000 2.390779 1.198904 3.000810 3.347214 4.697348 3.290383 4.347408 4.918286 0.000000 2.961118 1.867569 3.613951 3.724479 5.369517 2.356127 4.946501 5.618651 0.988091 0.000000 3.278032 4.050138 2.345277 5.962332 5.696190 7.518890 0.963656 1.545931 5.026566 5.502316 0.000000 3.002406 1.876578 3.380478 2.385162 5.258613 3.786580 4.454976 4.895521 0.987646 1.627484 5.190048 0.000000 2.663075 3.389446 3.155532 7.007171 0.963090 6.543327 4.448838 4.791229 4.310755 4.905972 5.019928 4.969288 0.000000 3.287719 4.076169 3.785105 7.860467 1.547700 6.884632 5.026498 5.425224 5.002570 5.475172 5.463111 5.746842 0.963397 0.000000 4.351563 3.386503 4.457084 0.963360 6.384720 5.030153 5.080403 5.272021 2.669727 3.189695 5.852662 1.683515 6.236124 7.101264 0.000000 5.030249 4.058016 5.191835 1.545711 6.640834 5.464274 5.852533 5.958617 3.280238 3.808685 6.673335 2.347550 6.623052 7.512656 0.963650 0.000000 4.315504 3.397593 4.975074 4.794603 6.681712 0.963380 6.241674 7.010665 2.665333 1.677982 6.630139 3.157140 6.150266 6.544760 4.453000 5.021827 0.000000 4.706348 3.923723 5.268923 5.243142 7.307840 1.547565 6.395130 7.220124 3.359561 2.397288 6.653278 3.821348 6.688157 7.018945 5.042701 5.696078 0.963077 0.000000 0.988470 1.861059 1.628554 5.621019 2.394418 5.477109 3.187833 3.723270 2.959413 3.570072 3.808039 3.612674 1.675357 2.353314 4.946956 5.501832 4.909203 5.378136 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 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;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.1424,-.2986,-.3571;-.0038,-.2633,-.0033;-1.5512,.5423,-.6763;2.5961,2.684,.8147;-3.0065,-1.6809,2.0686;3.3585,-2.4524,-.766;-2.1793,1.9666,-1.3103;-2.5998,2.6779,-.815;1.1406,-.2946,.3527;1.7726,-.7993,-.2149;-2.4965,2.036,-2.2176;1.5483,.546,.6731;-2.8628,-1.6989,1.1165;-3.3518,-2.4548,.7735;2.1735,1.9737,1.3096;2.4902,2.0427,2.2171;2.8695,-1.6979,-1.1121;3.0213,-1.6782,-2.0629;-1.7715,-.803,.2146; 1.3209124 0.7715691 0.6347244 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= 351 RedAO= T EigKep= 5.16D-04 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 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= 387 387 387 387 387 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.213964388720 -459.220270430356 -0.006306041636 -459.226634392671 -0.006363962315 -459.226662060659 -0.000027667988 -459.226671058434 -0.000008997775 -459.226671133885 -0.000000075451 -459.226671175722 -0.000000041837 -459.226671175845 -0.000000000123 -459.226671176 8 4.577062322316e+02 -1.622626065130e+03 4.328612329447e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415271020 LenY= 1415120810 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. PT581.100S Tue Jul 18 19:28:45 2023 -19.28647 -19.28526 -19.28269 -19.28222 -19.28016 -19.27962 -1.19857 -1.17728 -1.16944 -1.16878 -1.16534 -1.15636 -0.71925 -0.70965 -0.70657 -0.69081 -0.69031 -0.68897 -0.68842 -0.59406 -0.56518 -0.54620 -0.54527 -0.52691 -0.49456 -0.48793 -0.47603 -0.47388 -0.47302 -0.47247 -0.12524 -0.10888 -0.09987 -0.09831 -0.04253 -0.03195 -0.02865 -0.02154 -0.02121 -0.01189 -0.00893 -0.00458 -0.00303 0.03140 0.03367 0.03436 0.04498 0.05529 0.05742 0.06129 0.06221 0.08340 0.09037 0.09896 0.10828 0.12007 0.12013 0.13301 0.14279 0.14832 0.15685 0.17026 0.17905 0.19028 0.21303 0.21853 0.24094 0.33846 0.34194 0.34726 0.35102 0.35580 0.35796 0.36360 0.36438 0.41245 0.42717 0.43507 0.46889 0.47073 0.48420 0.48951 0.49339 0.49570 0.50205 0.51279 0.52180 0.52650 0.56712 0.57973 0.59708 0.60075 0.61472 0.61800 0.62450 0.63160 0.66626 0.66896 0.68493 0.70293 0.72931 0.73093 0.74949 0.75972 0.77474 0.80188 0.81591 0.83172 0.83396 0.83538 0.85899 0.86411 0.87255 0.87530 0.88650 0.89669 0.90033 0.90411 0.90925 0.92830 0.95259 0.96959 0.98015 0.99117 1.00168 1.00793 1.01664 1.02189 1.02976 1.03147 1.03569 1.05122 1.05349 1.06416 1.07242 1.09189 1.12782 1.13926 1.17397 1.19815 1.21442 1.22298 1.24083 1.24914 1.26201 1.29569 1.30313 1.32124 1.32930 1.35618 1.36716 1.38025 1.38409 1.40274 1.40509 1.44658 1.46035 1.46827 1.49591 1.49768 1.52080 1.55011 1.60416 1.62096 1.64512 1.80660 1.82073 1.89826 2.02993 2.07079 2.08802 2.10742 2.11689 2.54566 2.55227 2.56352 2.56369 2.59195 2.59840 2.61055 2.61786 2.69439 2.69513 2.78445 2.80708 2.87491 2.90607 2.91478 2.91711 2.92808 3.02076 3.03464 3.05155 3.07273 3.09606 3.10810 3.11788 3.12500 3.14611 3.15950 3.17901 3.17961 3.18775 3.19024 3.19180 3.20124 3.20768 3.23455 3.24000 3.28073 3.28784 3.33067 3.36956 3.38778 3.41431 3.42991 3.53786 3.54579 3.54807 3.55495 3.71407 3.73074 3.79750 3.80321 3.81365 3.81844 3.86295 3.86401 3.86746 3.87091 3.90205 3.93183 3.93541 3.94370 4.06647 4.07699 4.08084 4.08901 4.13554 4.18932 4.19166 4.22660 4.34558 4.43271 4.43529 4.44054 4.44225 4.62606 4.63319 4.64027 4.64439 4.66654 4.70363 4.77408 4.77880 4.85365 4.85640 4.87737 4.89754 4.92618 4.97872 4.99024 4.99931 5.03638 5.05636 5.07570 5.08289 5.08487 5.08848 5.08885 5.09311 5.09465 5.13567 5.15070 5.17593 5.28170 5.29362 5.29421 5.30572 5.31292 5.31969 5.32130 5.33917 5.35696 5.40727 5.42334 5.43729 5.43794 5.43839 5.43894 5.44252 5.45522 5.51515 5.57176 5.58023 5.62578 5.62743 5.63328 5.64851 5.64984 5.71178 5.74227 6.57389 6.73947 6.74962 6.77539 6.81587 6.86477 6.86515 6.87333 6.87448 6.88085 6.89368 6.96096 6.99754 14.18301 14.18603 14.19057 14.19117 14.19624 14.20512 14.20779 14.21030 14.21564 14.23540 14.23665 14.27080 14.29871 14.33276 14.33657 14.35033 14.35186 14.44630 14.51370 14.51676 14.52901 14.52972 14.55890 14.67549 14.83480 14.84906 14.93962 14.94064 14.94769 14.94925 49.79924 49.82644 49.83803 49.84141 49.85964 49.94400 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.762139 0.625777 0.473405 0.254725 0.253362 0.251990 -0.503894 0.254749 -0.762924 0.464766 0.254191 0.471898 -0.498860 0.252104 -0.504112 0.254170 -0.498963 0.253334 0.466422 1.00000 -0.0213 0.6874 0.0061 0.6878 8.0355 -7.8898 -19.3899 -0.0012 -1.9023 -0.0555 14.4502 -1.4751 -12.9752 -0.0012 -1.9023 -0.0555 0.3128 10.9033 0.0985 -0.0508 -19.3361 -0.2239 -0.0966 5.6982 0.1608 55.9067 -770.3567 -367.5545 -152.0542 -1.1643 -48.8305 0.5391 -0.3239 -2.6667 -0.2647 63.4895 -67.0600 -77.6627 -0.1767 8.1943 0.1339 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS7 LAMSABHI 18-Jul-2023 0 Single Point basicity/ CONF67 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.2266712 RMSD=7.272e-09 Dipole=0.2587659,0.0703122,-0.0363737 Quadrupole=-0.4524725,9.5527031,-9.1002307,-2.8811411,-1.8528944,2.8235594 PG=C01 [X(H13O6)] 0 0.0792027791 -1.1979168308 0.2860585461 0 -0.2561717781 -0.0807845129 0.0364341746 0 1.0376626224 -1.3623358634 0.4606780157 0 1.698166558 3.2996119202 -0.8957151553 0 -1.0616837767 -3.2515736786 -2.111971854 0 -3.1635417283 2.4598481726 1.3672968209 0 2.6564649489 -1.5843133485 0.8546210575 0 3.3778631379 -1.7545042926 0.2392465268 0 -0.6566446517 1.0228206927 -0.2065653783 0 -1.2306443247 1.4510676051 0.4742089481 0 2.941554584 -1.9152612907 1.7135917494 0 -0.0186049464 1.6724398615 -0.5891150292 0 -0.9819130279 -3.1695471118 -1.1557027167 0 -1.5135827829 -3.8736360809 -0.7687667032 0 1.0705808406 2.7163622761 -1.3361908104 0 0.9169950403 3.0868347009 -2.2124232211 0 -2.2608784919 2.1924519201 1.5717476627 0 -2.1477326471 2.2931086217 2.5228436441 0 -0.3062939528 -1.9149948882 -0.2745337565