Gaussian 16 GINC-BELVIS6 LAMSABHI Optimization basicity/ CONF68 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:1.1246,.4935,.268;.0351,.2925,-.1632;1.8294,.5127,-.4295;2.1104,-.8229,3.0315;-2.7727,-2.19,.8847;-3.1754,2.4875,-1.1352;3.0409,.5053,-1.5502;2.8823,.2553,-2.4635;-1.0505,.1195,-.6314;-1.6741,.882,-.5209;3.6592,1.2398,-1.5739;-1.4957,-.7158,-.3358;-2.1663,-2.1426,.1418;-2.5079,-2.7428,-.5254;1.784,-1.1757,2.2001;2.2939,-1.9702,2.0245;-2.7742,2.0987,-.3543;-2.6781,2.8082,.2852;1.3956,-.1336,.9878; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187968/Gau-7002.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187968/" 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/ CONF68 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 15 15 17 2 3 19 9 7 15 13 17 8 11 10 12 17 13 14 16 19 18 1.1889 0.9918 0.9924 1.1948 1.6504 0.9603 0.9601 0.9602 0.9601 0.9604 0.9912 0.9916 1.6487 1.6473 0.9603 0.9602 1.6452 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 12 4 4 16 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 12 14 14 16 19 19 10 18 18 113.5361 113.9827 109.1668 121.7252 119.0796 106.3785 114.6174 114.4046 109.4044 121.6151 106.383 118.9955 106.3709 119.0456 120.9772 119.7036 106.5172 123.0897 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 13 15 9 7 17 13 15 8 16 5 4 5 8 16 5 4 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.4323 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 177.7105 177.8201 178.5226 178.0788 181.7778 180.6524 182.0746 182.3956 181.1109 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 15 15 15 15 13 13 13 13 17 17 17 17 8 11 8 11 10 12 10 12 4 16 4 16 5 14 5 14 6 18 6 18 -7.5093 129.7403 120.4472 -102.3032 -114.7338 117.0715 119.1976 -8.9971 -128.2849 95.6703 103.4264 -32.6184 94.9343 -128.0275 -35.7225 101.3157 122.7054 -17.9797 -107.187 112.1278 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 320 216 277.9764500446 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= 5.17D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Berny optimization. local minimum Step number 27 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00137 0.00153 0.00217 0.00230 0.00232 0.00329 0.00491 0.00758 0.00911 0.01010 0.01538 0.01549 0.01681 0.01783 0.01978 0.02023 0.02120 0.02275 0.03041 0.03812 0.04213 0.05195 0.08197 0.08230 0.08315 0.12144 0.13923 0.14208 0.14405 0.14603 0.15716 0.16003 0.16036 0.16065 0.16110 0.16217 0.24916 0.27088 0.47078 0.49058 0.49204 0.49337 0.55412 0.55413 0.55426 0.55439 0.55452 0.55475 0.55549 0.56450 -2.37842609e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2.25478 1.86786 1.86698 2.26482 3.16639 1.82104 1.82049 1.82052 1.81997 1.82054 1.86724 1.86637 3.17072 3.18140 1.82104 1.82049 3.17682 1.81995 2.03927 2.05550 1.93700 2.23870 2.16381 1.86601 2.04141 2.05796 1.93620 2.20648 1.86178 2.14004 1.86211 2.14052 2.20733 2.16435 1.86580 2.23930 3.11684 3.15157 3.15216 3.14003 3.12548 3.20247 3.19723 3.19676 3.21184 3.20720 -0.86037 2.07446 1.58814 -1.76021 -1.93276 1.95645 1.96122 -0.43275 -2.05545 1.52260 1.78271 -0.92243 1.52722 -2.05525 -0.92316 1.77756 2.07170 -0.86946 -1.75737 1.58465 0.00001 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 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00015 -0.00000 0.00000 -0.00008 -0.00010 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00002 -0.00021 -0.00021 0.00001 0.00001 -0.00008 0.00001 -0.00008 -0.00008 0.00004 0.00001 -0.00026 -0.00001 -0.00007 -0.00006 0.00004 0.00022 -0.00002 -0.00023 -0.00004 -0.00025 0.00022 -0.00027 0.00001 0.00002 0.00002 -0.00021 -0.00016 0.00025 -0.00023 0.00003 0.00008 -0.00027 -0.00007 0.00032 0.00230 0.00057 0.00211 0.00038 -0.00032 -0.00020 -0.00021 -0.00010 0.00060 0.00067 0.00067 0.00074 0.00080 0.00059 0.00090 0.00068 0.00012 0.00185 -0.00017 0.00156 0.00005 0.00001 0.00001 -0.00007 0.00004 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00000 0.00004 -0.00001 0.00003 0.00003 -0.00014 0.00005 -0.00004 -0.00003 -0.00001 -0.00001 -0.00009 0.00009 0.00001 -0.00002 0.00001 -0.00003 0.00009 -0.00005 -0.00001 0.00004 -0.00003 -0.00003 -0.00004 -0.00008 0.00019 0.00004 -0.00003 0.00022 0.00006 -0.00014 0.00015 0.00003 0.00004 -0.00008 -0.00026 -0.00010 -0.00010 0.00006 0.00000 -0.00010 0.00012 0.00001 -0.00023 0.00006 -0.00008 0.00021 0.00008 0.00014 0.00001 0.00006 0.00019 0.00001 0.00001 -0.00015 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00003 -0.00023 -0.00023 0.00000 0.00000 -0.00004 0.00000 -0.00005 -0.00005 -0.00010 0.00006 -0.00030 -0.00003 -0.00008 -0.00008 -0.00004 0.00032 -0.00001 -0.00026 -0.00003 -0.00028 0.00031 -0.00032 -0.00000 0.00006 -0.00001 -0.00024 -0.00020 0.00017 -0.00004 0.00008 0.00005 -0.00006 -0.00001 0.00018 0.00246 0.00061 0.00215 0.00030 -0.00058 -0.00030 -0.00031 -0.00003 0.00060 0.00056 0.00079 0.00075 0.00057 0.00065 0.00082 0.00090 0.00020 0.00198 -0.00016 0.00162 2.25497 1.86787 1.86699 2.26466 3.16633 1.82104 1.82049 1.82053 1.81997 1.82055 1.86727 1.86641 3.17049 3.18117 1.82104 1.82049 3.17678 1.81995 2.03922 2.05545 1.93690 2.23876 2.16351 1.86597 2.04133 2.05788 1.93616 2.20680 1.86178 2.13979 1.86208 2.14024 2.20764 2.16404 1.86580 2.23936 3.11683 3.15133 3.15197 3.14019 3.12544 3.20254 3.19729 3.19670 3.21182 3.20738 -0.85791 2.07507 1.59029 -1.75992 -1.93334 1.95615 1.96091 -0.43279 -2.05484 1.52316 1.78350 -0.92168 1.52779 -2.05460 -0.92234 1.77845 2.07190 -0.86748 -1.75753 1.58627 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.001589 0.000700 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.224872e-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 15 15 17 2 3 19 9 7 15 13 17 8 11 10 12 17 13 14 16 19 18 1.1932 0.9884 0.988 1.1985 1.6756 0.9637 0.9634 0.9634 0.9631 0.9634 0.9881 0.9876 1.6779 1.6835 0.9637 0.9634 1.6811 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 12 4 4 16 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 12 14 14 16 19 19 10 18 18 116.8418 117.7715 110.9819 128.268 123.9772 106.9143 116.9644 117.9126 110.9361 126.4218 106.6724 122.6155 106.691 122.6428 126.4709 124.0083 106.9026 128.3023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 15 9 7 17 13 8 16 5 4 5 8 16 5 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 178.5818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.5719 180.6057 179.9102 179.0769 183.4878 183.188 183.1609 184.0246 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 15 15 15 15 13 13 13 13 17 17 17 8 11 8 11 10 12 10 12 4 16 4 16 5 14 5 14 6 18 6 -49.2957 118.8578 90.9936 -100.8529 -110.7389 112.0965 112.3696 -24.795 -117.7684 87.2386 102.1417 -52.8513 87.5031 -117.7571 -52.8932 101.8465 118.6996 -49.8165 -100.69 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0114815503 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:1.1246,.4936,.268;.0351,.2925,-.1632;1.8294,.5127,-.4295;2.1104,-.8229,3.0315;-2.7727,-2.1901,.8847;-3.1754,2.4875,-1.1352;3.0409,.5053,-1.5502;2.8823,.2553,-2.4635;-1.0505,.1195,-.6314;-1.6741,.882,-.5209;3.6592,1.2398,-1.5739;-1.4957,-.7158,-.3358;-2.1663,-2.1426,.1418;-2.5079,-2.7428,-.5254;1.784,-1.1757,2.2001;2.2939,-1.9702,2.0245;-2.7741,2.0987,-.3543;-2.6781,2.8082,.2852;1.3956,-.1336,.9878; 0.000000 1.188880 0.000000 0.991761 1.827212 0.000000 3.215878 3.969594 3.720442 0.000000 4.771892 3.891655 5.496414 5.506615 0.000000 4.943215 4.008777 5.426410 7.500717 5.110952 0.000000 2.641584 3.317152 1.650352 4.860238 6.854995 6.537872 0.000000 3.256901 3.660475 2.304774 5.652765 7.012043 6.591154 0.960133 0.000000 2.383244 1.194811 2.913536 4.929140 3.255548 3.221303 4.210944 4.340695 0.000000 2.933623 1.843048 3.524053 5.463448 3.552503 2.282315 4.840682 4.992707 0.991240 0.000000 3.220835 4.002689 2.277441 5.278604 7.692717 6.961442 0.960403 1.537617 4.931987 5.448028 0.000000 2.948465 1.841186 3.546008 4.935095 2.300808 3.704237 4.852490 4.963588 0.991627 1.618336 5.650735 0.000000 4.218488 3.296861 4.831399 5.327537 0.960092 4.907899 6.081882 6.166533 2.638233 3.135297 6.951360 1.647348 0.000000 4.929404 3.976372 5.423967 6.137331 1.537511 5.307943 6.510747 6.465248 3.213793 3.719541 7.415821 2.273640 0.960254 0.000000 2.637096 3.286317 3.125346 0.960327 4.850028 7.009969 4.297716 5.000356 4.210630 4.857660 4.857421 4.171276 4.558147 5.320242 0.000000 3.243850 3.874041 3.521761 1.537572 5.197816 7.730998 4.411881 5.043950 4.754502 5.509915 5.011702 4.637456 4.844307 5.491427 0.960248 0.000000 4.261963 3.345267 4.869652 6.622617 4.464161 0.960170 6.146825 6.312067 2.639154 1.648700 6.604039 3.091275 4.313321 4.851897 6.166359 6.920977 0.000000 4.451817 3.727107 5.108577 6.607373 5.034987 1.538723 6.432615 6.707515 3.273913 2.316906 6.788060 3.768570 4.979306 5.612517 6.280847 7.111900 0.960008 0.000000 0.992409 1.832332 1.617018 2.272187 4.649090 5.680817 3.091390 3.778005 2.944337 3.568016 3.684136 3.232775 4.176009 4.933074 1.645151 2.292332 4.916436 5.073744 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:1.0914,-.3943,-.5086;.0009,-.3538,-.0368;1.7444,-.8941,.0459;2.3765,2.1494,-1.9984;-2.4799,2.5845,.5607;-3.4631,-2.3159,-.5079;2.876,-1.6755,.9584;2.6836,-1.9816,1.8478;-1.0908,-.3577,.4487;-1.7769,-.838,-.0817;3.4175,-2.3549,.5493;-1.4332,.5399,.6944;-1.9303,2.0471,1.1359;-2.2546,2.1873,2.0288;2.0327,1.9931,-1.1155;2.6046,2.4749,-.5131;-2.9764,-1.5978,-.9196;-2.9083,-1.8137,-1.8525;1.4677,.4964,-.7317; 1.4154778 0.8351739 0.6517494 -19.28612 -19.28577 -19.28558 -19.28510 -19.28386 -19.28268 -1.20117 -1.18331 -1.17723 -1.17664 -1.17222 -1.15750 -0.71531 -0.70828 -0.70411 -0.69624 -0.69603 -0.69577 -0.69552 -0.59830 -0.57012 -0.54994 -0.54855 -0.52912 -0.49656 -0.48564 -0.47996 -0.47868 -0.47805 -0.47477 -0.12739 -0.11064 -0.10205 -0.09907 -0.03920 -0.03432 -0.02721 -0.02536 -0.02290 -0.01006 -0.00781 -0.00717 -0.00260 0.02936 0.03161 0.03950 0.04655 0.05705 0.06012 0.06815 0.07484 0.08094 0.09597 0.11550 0.12142 0.12549 0.13388 0.13528 0.14201 0.15141 0.17048 0.17462 0.18570 0.21096 0.21509 0.23309 0.24817 0.34925 0.35289 0.35818 0.36239 0.36631 0.37447 0.37864 0.37965 0.43158 0.45856 0.46528 0.51089 0.52748 0.75937 0.77801 0.79221 0.79949 0.80674 0.81967 0.82617 0.82903 0.83855 0.85507 0.87282 0.87556 0.87696 0.88913 0.91407 0.91672 0.95229 0.95890 1.07234 1.08334 1.10902 1.11411 1.12188 1.12233 1.13010 1.14870 1.16057 1.19786 1.20963 1.21448 1.24095 1.26050 1.28880 1.29921 1.30973 1.32795 1.40076 1.41813 1.42354 1.46274 1.49408 1.52270 1.53779 1.53866 1.58269 1.61335 1.63576 1.81313 1.82943 1.83394 1.83504 1.83604 1.84550 1.90136 1.94920 1.95205 1.95888 1.96127 2.07221 2.11549 2.12229 2.16772 2.19324 2.24968 2.25767 2.28680 2.30276 2.41138 2.41287 2.42595 2.43170 2.52343 2.56079 2.61803 2.67192 2.68319 2.97200 2.97906 2.98342 2.98551 2.98946 2.99035 3.00753 3.01076 3.02851 3.08742 3.14718 3.15140 3.15744 3.15938 3.17248 3.17463 3.22984 3.50831 3.53360 3.53580 3.54194 3.54249 3.60794 3.70590 3.71643 3.72072 3.72419 3.74655 3.75898 3.78657 4.79113 4.79570 4.81007 4.82253 4.83094 4.91930 5.17165 5.20198 5.20823 5.23681 5.27322 5.47376 5.47531 5.47627 5.47831 5.60934 5.61425 5.89206 49.69139 49.70089 49.72436 49.73372 49.77327 49.77968 1-A. -0.0216 -0.4022 -0.0127 0.4030 5.5596 -7.2824 -23.2984 0.0957 -0.3824 -0.2422 13.9000 1.0580 -14.9580 0.0957 -0.3824 -0.2422 0.8142 -3.9905 0.0137 0.1158 -19.6180 -4.7138 -2.1231 4.2902 2.9152 -48.4671 -758.3216 -405.5652 -135.2034 18.1635 -10.2117 -11.0591 -3.5666 -4.4342 -0.2402 70.3165 -114.9964 -61.3260 2.1772 3.0370 1.1015 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:1.1548,.3721,.1965;.0237,.2197,-.1515;1.8398,.4074,-.5152;2.2427,-.544,3.1504;-2.8387,-2.4647,.6918;-3.1182,2.6789,-1.0214;3.0284,.5377,-1.689;3.1869,-.0388,-2.444;-1.1059,.1206,-.5395;-1.6943,.9039,-.4106;3.5832,1.3161,-1.8094;-1.5889,-.7191,-.3469;-2.3408,-2.2034,-.0904;-2.6483,-2.7616,-.8132;1.9485,-.99,2.3485;2.3055,-1.8841,2.3823;-2.7115,2.2309,-.2717;-2.8802,2.7751,.5048;1.4739,-.1551,.9687; 0.000000 1.193177 0.000000 0.988428 1.861639 0.000000 3.278530 4.050946 3.808502 0.000000 4.923531 4.013838 5.620900 5.962866 0.000000 5.006342 4.083651 5.477052 7.518725 5.428647 0.000000 2.663258 3.390203 1.675582 5.020709 7.007608 6.543096 0.000000 3.357157 3.915160 2.394577 5.696004 7.212979 7.011790 0.963085 0.000000 2.390743 1.198489 2.959722 5.026992 3.347023 3.290410 4.311404 4.699058 0.000000 2.961171 1.867261 3.570306 5.502481 3.724580 2.356167 4.906370 5.371195 0.988100 0.000000 3.288102 4.076818 2.353715 5.464123 7.860754 6.883809 0.963390 1.547753 5.002927 5.475208 0.000000 3.002299 1.876175 3.612921 5.190720 2.384991 3.786864 4.969975 5.260163 0.987643 1.627638 5.747276 0.000000 4.351389 3.386152 4.947115 5.853694 0.963361 5.030709 6.236821 6.385985 2.669733 3.189918 7.101773 1.683525 0.000000 5.030243 4.057829 5.502235 6.674658 1.545758 5.464772 6.624081 6.642568 3.280416 3.808966 7.513447 2.347711 0.963650 0.000000 2.667650 3.379080 3.188305 0.963653 5.276130 7.105554 4.449851 5.040451 4.347789 4.946631 5.027715 4.455546 5.081243 5.853729 0.000000 3.345526 4.006607 3.723410 1.545946 5.445914 7.862779 4.792044 5.241720 4.918677 5.618838 5.426290 4.896137 5.272981 5.960001 0.963360 0.000000 4.315459 3.397224 4.909114 6.629950 4.795189 0.963378 6.150061 6.683031 2.665227 1.677871 6.544060 3.157335 4.453494 5.022250 6.241477 7.010580 0.000000 4.706455 3.923446 5.378178 6.652836 5.243368 1.547619 6.688083 7.309141 3.359345 2.397058 7.018459 3.821316 5.042905 5.696193 6.394660 7.219755 0.963075 0.000000 0.987963 1.870367 1.628619 2.345715 4.899951 5.751466 3.155967 3.820312 3.000965 3.613986 3.785698 3.380736 4.457449 5.192455 1.681101 2.383165 4.974875 5.268681 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,-.298,-.3562;.0033,-.263,-.0028;1.7717,-.8026,.2151;2.4965,2.0364,-2.218;-2.5964,2.6837,.815;-3.3576,-2.4532,-.767;2.863,-1.6992,1.1165;3.0086,-1.6798,2.0683;-1.1409,-.2945,.3525;-1.7726,-.7994,-.2153;3.3516,-2.4554,.7736;-1.5487,.5459,.6731;-2.1742,1.9733,1.31;-2.4914,2.042,2.2174;2.179,1.9671,-1.3107;2.5997,2.6783,-.8154;-2.8688,-1.6984,-1.1127;-3.0206,-1.6782,-2.0635;1.5512,.5427,-.676; 1.3205446 0.7714947 0.6346833 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= 6.97D-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 -8.51167594e-03 -1.58245483e-01 -5.00409486e-03 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 0.002093865 -0.000092349 0.000591841 0.000164250 0.000110224 -0.000195967 -0.000138414 0.000105498 0.000689987 0.000874790 0.001139788 0.003866501 -0.002094194 -0.000633987 0.003465180 -0.002325056 0.001510889 -0.003037907 -0.001839912 -0.000425810 0.002364298 -0.000054068 -0.001645196 -0.003733834 -0.002206100 -0.000089227 -0.000338688 0.000107802 -0.000658778 -0.000307218 0.003133140 0.002568747 -0.000048642 0.000102245 0.000374580 -0.000463756 0.002157624 0.002018527 -0.000658189 -0.001096894 -0.003042454 -0.002578617 -0.001623753 0.001638690 -0.001845124 0.001511596 -0.003710498 -0.000431919 0.001500168 -0.002567479 0.000071913 -0.000196685 0.002768099 0.002911245 -0.000070404 0.000630737 -0.000321104 0.003866501 0.001781689 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -459.208419332289 -459.208420798120 -0.000001465831 -459.208420808465 -0.000000010345 -459.208420811180 -0.000000002715 -459.208420811885 -0.000000000705 -459.208420811893 -0.000000000008 -459.208420812 6 4.577487352367e+02 -1.622634173130e+03 4.328564686371e+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) PT7730.700S Tue Jul 18 19:23:36 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 -0.754678 0.541998 0.476916 0.307662 0.305771 0.308246 -0.598241 0.305114 -0.769284 0.485280 0.308261 0.482278 -0.599284 0.306995 -0.597779 0.304639 -0.602433 0.307124 0.481415 1.00000 -19.28502 -19.28396 -19.28254 -19.28213 -19.28002 -19.27955 -1.19788 -1.17742 -1.17021 -1.16959 -1.16608 -1.15642 -0.71878 -0.70919 -0.70618 -0.69172 -0.69128 -0.68989 -0.68941 -0.59330 -0.56471 -0.54570 -0.54480 -0.52576 -0.49201 -0.48589 -0.47479 -0.47266 -0.47170 -0.47122 -0.12389 -0.10811 -0.09928 -0.09777 -0.04157 -0.02948 -0.02650 -0.02002 -0.01972 -0.01122 -0.00766 -0.00375 -0.00204 0.03267 0.03598 0.03694 0.04628 0.05670 0.05959 0.06227 0.06406 0.08608 0.09380 0.10027 0.11210 0.12367 0.12744 0.13699 0.14887 0.15358 0.16133 0.17623 0.18363 0.19780 0.21628 0.22618 0.24949 0.35539 0.35744 0.36081 0.36514 0.36930 0.37480 0.37878 0.38168 0.45009 0.45623 0.46041 0.51668 0.52443 0.76049 0.76939 0.78787 0.80233 0.81795 0.81998 0.83214 0.83918 0.84258 0.86030 0.86507 0.86848 0.87598 0.88958 0.92382 0.92807 0.95327 0.96362 1.10394 1.11309 1.11364 1.11400 1.11579 1.12826 1.13539 1.15795 1.18349 1.19697 1.21896 1.22146 1.24970 1.26768 1.32263 1.32630 1.34172 1.36285 1.38682 1.39714 1.40991 1.43827 1.49070 1.51183 1.53600 1.53696 1.58434 1.60608 1.62924 1.83119 1.83201 1.83710 1.83852 1.85155 1.85206 1.88808 1.93788 1.93880 1.95484 1.95782 2.08180 2.17018 2.17373 2.22249 2.22915 2.23348 2.23577 2.26296 2.26495 2.41382 2.41452 2.43118 2.43852 2.50275 2.52356 2.63030 2.67140 2.68566 2.92999 2.93108 2.95263 2.95412 2.98753 2.98791 2.99185 2.99288 3.02017 3.05348 3.14280 3.14539 3.15798 3.16629 3.17342 3.17377 3.23779 3.53866 3.54369 3.54602 3.54684 3.58194 3.62242 3.70037 3.71016 3.71454 3.72529 3.73079 3.74737 3.77410 4.78130 4.78914 4.79765 4.80830 4.82887 4.88609 5.18323 5.19926 5.21052 5.23341 5.24795 5.47017 5.47297 5.47517 5.47859 5.60587 5.61142 5.89224 49.68828 49.70231 49.72547 49.73056 49.77118 49.77666 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 -0.775252 0.563793 0.498469 0.310232 0.311401 0.311897 -0.625578 0.313965 -0.777398 0.497933 0.312118 0.492912 -0.618939 0.309950 -0.619215 0.311659 -0.625586 0.313808 0.493830 1.00000 6.90130163e-03 2.80981596e-01 2.09765892e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0175 0.7142 0.0053 0.7144 8.9647 -7.3553 -19.2394 0.0027 2.0250 -0.0476 14.8413 -1.4786 -13.3627 0.0027 2.0250 -0.0476 -0.2909 10.9876 0.0809 0.0327 -19.3843 -0.1754 0.0887 5.6737 0.1340 -57.8923 -759.3788 -361.7707 -151.3060 1.0574 50.2284 -0.4790 -0.2702 3.1780 -0.2256 72.9307 -62.7605 -75.2021 -0.1448 -8.0985 -0.1092 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 5.108E-9 6.7E-6 10.9606147,-3.904218,-7.0563968,-1.6398555,-0.2587994,-4.2139651 C01 [X(H13O6)] -0.0206537 -0.2300652 0.160144 -0.000003612 0.000010819 0.000005732 -0.000023364 -0.000004595 -0.000006927 0.000008117 -0.000001151 0.000002386 0.000000468 -0.000001764 0.000000258 -0.000000817 -0.000006241 -0.000004217 0.000003383 -0.000002517 -0.000002690 -0.000002710 -0.000009225 0.000003924 0.000001820 0.000003973 -0.000002750 0.000022637 0.000001054 -0.000003142 -0.000011322 0.000008432 -0.000003219 -0.000001673 0.000001223 -0.000000258 -0.000006328 -0.000009178 0.000001056 0.000001382 0.000013012 0.000004937 0.000000146 0.000000281 0.000001655 -0.000001641 -0.000000895 -0.000010626 0.000000905 0.000001126 0.000007394 0.000000628 -0.000005088 0.000009046 0.000000363 0.000002163 -0.000001462 0.000011617 -0.000001429 -0.000001096 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:1.1548,.3721,.1965;.0237,.2197,-.1515;1.8398,.4074,-.5152;2.2427,-.544,3.1504;-2.8387,-2.4647,.6918;-3.1182,2.6789,-1.0214;3.0284,.5377,-1.689;3.1869,-.0388,-2.444;-1.1059,.1206,-.5395;-1.6943,.9039,-.4106;3.5832,1.3161,-1.8094;-1.5889,-.7191,-.3469;-2.3408,-2.2034,-.0904;-2.6483,-2.7616,-.8132;1.9485,-.99,2.3485;2.3055,-1.8841,2.3823;-2.7115,2.2309,-.2717;-2.8802,2.7751,.5048;1.4739,-.1551,.9687; Gaussian 16 GINC-BELVIS6 LAMSABHI Optimization basicity/ CONF68 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:1.1548,.3721,.1965;.0237,.2197,-.1515;1.8398,.4074,-.5152;2.2427,-.544,3.1504;-2.8387,-2.4647,.6918;-3.1182,2.6789,-1.0214;3.0284,.5377,-1.689;3.1869,-.0388,-2.444;-1.1059,.1206,-.5395;-1.6943,.9039,-.4106;3.5832,1.3161,-1.8094;-1.5889,-.7191,-.3469;-2.3408,-2.2034,-.0904;-2.6483,-2.7616,-.8132;1.9485,-.99,2.3485;2.3055,-1.8841,2.3823;-2.7115,2.2309,-.2717;-2.8802,2.7751,.5048;1.4739,-.1551,.9687; Optimization basicity/ CONF68 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/CONF68/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 15 15 17 2 3 19 9 7 15 13 17 8 11 10 12 17 13 14 16 19 18 1.1932 0.9884 0.988 1.1985 1.6756 0.9637 0.9634 0.9634 0.9631 0.9634 0.9881 0.9876 1.6779 1.6835 0.9637 0.9634 1.6811 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 12 4 4 16 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 12 14 14 16 19 19 10 18 18 116.8418 117.7715 110.9819 128.268 123.9772 106.9143 116.9644 117.9126 110.9361 126.4218 106.6724 122.6155 106.691 122.6428 126.4709 124.0083 106.9026 128.3023 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 15 9 7 17 13 15 8 16 5 4 5 8 16 5 4 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.5818 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.5719 180.6057 179.9102 179.0769 183.4878 183.188 183.1609 184.0246 183.7592 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 15 15 15 15 13 13 13 13 17 17 17 17 8 11 8 11 10 12 10 12 4 16 4 16 5 14 5 14 6 18 6 18 -49.2957 118.8578 90.9936 -100.8529 -110.7389 112.0965 112.3696 -24.795 -117.7684 87.2386 102.1417 -52.8513 87.5031 -117.7571 -52.8932 101.8465 118.6996 -49.8165 -100.69 90.794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00073 0.00097 0.00123 0.00136 0.00229 0.00270 0.00331 0.00622 0.01227 0.01242 0.01376 0.01485 0.01710 0.01795 0.01839 0.01923 0.01994 0.02013 0.02027 0.02083 0.02368 0.02399 0.02658 0.03316 0.03552 0.04119 0.05354 0.05913 0.08228 0.08648 0.10239 0.10249 0.10348 0.10352 0.26450 0.45167 0.45268 0.45455 0.45723 0.53377 0.53385 0.53483 0.53491 0.53870 0.53872 0.53976 0.53981 Angle between quadratic step and forces= 65.21 degrees. 1 2 3 0.00256834 0.00000465 0.00000000 0.00000385 0.00000113 0.00000113 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 2.25478 1.86786 1.86698 2.26482 3.16639 1.82104 1.82049 1.82052 1.81997 1.82054 1.86724 1.86637 3.17072 3.18140 1.82104 1.82049 3.17682 1.81995 2.03927 2.05550 1.93700 2.23870 2.16381 1.86601 2.04141 2.05796 1.93620 2.20648 1.86178 2.14004 1.86211 2.14052 2.20733 2.16435 1.86580 2.23930 3.11684 3.15157 3.15216 3.14003 3.12548 3.20247 3.19723 3.19676 3.21184 3.20720 -0.86037 2.07446 1.58814 -1.76021 -1.93276 1.95645 1.96122 -0.43275 -2.05545 1.52260 1.78271 -0.92243 1.52722 -2.05525 -0.92316 1.77756 2.07170 -0.86946 -1.75737 1.58465 0.00001 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 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00502 -0.00027 -0.00028 -0.00501 0.00200 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00035 0.00033 -0.00232 -0.00245 0.00000 -0.00000 0.00213 0.00001 0.00088 0.00112 -0.00062 0.00042 -0.00021 -0.00013 -0.00126 -0.00135 0.00017 0.00089 0.00013 0.00007 -0.00019 -0.00042 0.00003 -0.00075 0.00008 -0.00017 0.00010 0.00001 -0.00058 0.00083 -0.00052 0.00026 -0.00025 0.00023 -0.00023 0.00014 -0.00121 -0.00066 0.00081 0.00136 -0.00043 0.00273 -0.00204 0.00112 0.00032 0.00189 -0.00169 -0.00012 -0.00274 0.00013 0.00061 0.00348 0.00212 0.00789 -0.00147 0.00429 0.00502 -0.00027 -0.00028 -0.00501 0.00200 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00035 0.00033 -0.00232 -0.00245 0.00000 -0.00000 0.00213 0.00001 0.00088 0.00112 -0.00063 0.00042 -0.00021 -0.00013 -0.00126 -0.00135 0.00017 0.00089 0.00013 0.00006 -0.00019 -0.00042 0.00003 -0.00075 0.00007 -0.00017 0.00010 0.00001 -0.00058 0.00083 -0.00052 0.00026 -0.00025 0.00023 -0.00023 0.00014 -0.00121 -0.00066 0.00081 0.00136 -0.00042 0.00273 -0.00204 0.00112 0.00032 0.00189 -0.00169 -0.00012 -0.00274 0.00013 0.00061 0.00348 0.00212 0.00789 -0.00147 0.00429 2.25979 1.86759 1.86670 2.25980 3.16839 1.82104 1.82049 1.82054 1.81996 1.82054 1.86758 1.86670 3.16839 3.17895 1.82104 1.82049 3.17895 1.81996 2.04015 2.05662 1.93637 2.23912 2.16361 1.86588 2.04016 2.05662 1.93637 2.20736 1.86191 2.14011 1.86191 2.14010 2.20737 2.16360 1.86588 2.23913 3.11694 3.15158 3.15158 3.14086 3.12496 3.20273 3.19698 3.19699 3.21160 3.20734 -0.86158 2.07380 1.58895 -1.75886 -1.93318 1.95918 1.95918 -0.43164 -2.05513 1.52450 1.78102 -0.92255 1.52448 -2.05512 -0.92255 1.78104 2.07382 -0.86157 -1.75885 1.58895 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.010197 0.002569 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.024830e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 272.8315529184 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) -0.0110044736 0.000000 1.193177 0.000000 0.988428 1.861639 0.000000 3.278530 4.050946 3.808502 0.000000 4.923531 4.013838 5.620900 5.962866 0.000000 5.006342 4.083651 5.477052 7.518725 5.428647 0.000000 2.663258 3.390203 1.675582 5.020709 7.007608 6.543096 0.000000 3.357157 3.915160 2.394577 5.696004 7.212979 7.011790 0.963085 0.000000 2.390743 1.198489 2.959722 5.026992 3.347023 3.290410 4.311404 4.699058 0.000000 2.961171 1.867261 3.570306 5.502481 3.724580 2.356167 4.906370 5.371195 0.988100 0.000000 3.288102 4.076818 2.353715 5.464123 7.860754 6.883809 0.963390 1.547753 5.002927 5.475208 0.000000 3.002299 1.876175 3.612921 5.190720 2.384991 3.786864 4.969975 5.260163 0.987643 1.627638 5.747276 0.000000 4.351389 3.386152 4.947115 5.853694 0.963361 5.030709 6.236821 6.385985 2.669733 3.189918 7.101773 1.683525 0.000000 5.030243 4.057829 5.502235 6.674658 1.545758 5.464772 6.624081 6.642568 3.280416 3.808966 7.513447 2.347711 0.963650 0.000000 2.667650 3.379080 3.188305 0.963653 5.276130 7.105554 4.449851 5.040451 4.347789 4.946631 5.027715 4.455546 5.081243 5.853729 0.000000 3.345526 4.006607 3.723410 1.545946 5.445914 7.862779 4.792044 5.241720 4.918677 5.618838 5.426290 4.896137 5.272981 5.960001 0.963360 0.000000 4.315459 3.397224 4.909114 6.629950 4.795189 0.963378 6.150061 6.683031 2.665227 1.677871 6.544060 3.157335 4.453494 5.022250 6.241477 7.010580 0.000000 4.706455 3.923446 5.378178 6.652836 5.243368 1.547619 6.688083 7.309141 3.359345 2.397058 7.018459 3.821316 5.042905 5.696193 6.394660 7.219755 0.963075 0.000000 0.987963 1.870367 1.628619 2.345715 4.899951 5.751466 3.155967 3.820312 3.000965 3.613986 3.785698 3.380736 4.457449 5.192455 1.681101 2.383165 4.974875 5.268681 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,-.298,-.3562;.0033,-.263,-.0028;1.7717,-.8026,.2151;2.4965,2.0364,-2.218;-2.5964,2.6837,.815;-3.3576,-2.4532,-.767;2.863,-1.6992,1.1165;3.0086,-1.6798,2.0683;-1.1409,-.2945,.3525;-1.7726,-.7994,-.2153;3.3516,-2.4554,.7736;-1.5487,.5459,.6731;-2.1742,1.9733,1.31;-2.4914,2.042,2.2174;2.179,1.9671,-1.3107;2.5997,2.6783,-.8154;-2.8688,-1.6984,-1.1127;-3.0206,-1.6782,-2.0635;1.5512,.5427,-.676; 1.3205446 0.7714947 0.6346833 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= 6.97D-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 -459.208420811893 -459.208420812 1 4.577487332211e+02 -1.622634199826e+03 4.328564973484e+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= 7.69D-01 2.00D-01. 57 vectors produced by pass 2 Test12= 9.00D-15 1.67D-09 XBig12= 5.77D-03 9.56D-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. 24 vectors produced by pass 5 Test12= 9.00D-15 1.67D-09 XBig12= 1.88D-11 5.20D-07. 3 vectors produced by pass 6 Test12= 9.00D-15 1.67D-09 XBig12= 1.31D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 312 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 49.164 0.161 -0.011 45.278 54.067 0.000 54.836 -0.153 -0.011 55.048 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1942.900S Tue Jul 18 19:27:43 2023 -19.28502 -19.28396 -19.28254 -19.28213 -19.28002 -19.27955 -1.19788 -1.17742 -1.17021 -1.16959 -1.16608 -1.15642 -0.71878 -0.70919 -0.70618 -0.69172 -0.69128 -0.68989 -0.68941 -0.59330 -0.56471 -0.54570 -0.54480 -0.52576 -0.49201 -0.48589 -0.47479 -0.47266 -0.47170 -0.47122 -0.12389 -0.10811 -0.09928 -0.09777 -0.04157 -0.02948 -0.02650 -0.02002 -0.01972 -0.01122 -0.00766 -0.00375 -0.00204 0.03267 0.03598 0.03694 0.04628 0.05670 0.05959 0.06227 0.06406 0.08608 0.09380 0.10027 0.11210 0.12367 0.12744 0.13699 0.14887 0.15358 0.16133 0.17623 0.18363 0.19780 0.21628 0.22618 0.24949 0.35539 0.35744 0.36081 0.36514 0.36930 0.37480 0.37878 0.38168 0.45009 0.45623 0.46041 0.51668 0.52443 0.76049 0.76939 0.78787 0.80233 0.81795 0.81998 0.83214 0.83918 0.84258 0.86030 0.86507 0.86848 0.87598 0.88958 0.92382 0.92807 0.95327 0.96362 1.10394 1.11309 1.11364 1.11400 1.11579 1.12826 1.13539 1.15795 1.18349 1.19697 1.21896 1.22146 1.24970 1.26768 1.32263 1.32630 1.34172 1.36285 1.38682 1.39714 1.40991 1.43827 1.49070 1.51183 1.53600 1.53696 1.58434 1.60608 1.62924 1.83119 1.83201 1.83710 1.83852 1.85155 1.85206 1.88808 1.93788 1.93880 1.95484 1.95782 2.08180 2.17018 2.17373 2.22249 2.22915 2.23348 2.23577 2.26296 2.26495 2.41382 2.41452 2.43118 2.43852 2.50275 2.52356 2.63030 2.67140 2.68566 2.92999 2.93108 2.95263 2.95412 2.98753 2.98791 2.99185 2.99288 3.02017 3.05348 3.14280 3.14539 3.15798 3.16629 3.17342 3.17377 3.23779 3.53866 3.54369 3.54602 3.54684 3.58194 3.62242 3.70037 3.71016 3.71454 3.72529 3.73079 3.74737 3.77410 4.78130 4.78914 4.79765 4.80830 4.82887 4.88609 5.18323 5.19926 5.21052 5.23341 5.24795 5.47017 5.47297 5.47517 5.47859 5.60587 5.61142 5.89224 49.68828 49.70231 49.72547 49.73056 49.77118 49.77666 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 -0.775252 0.563793 0.498469 0.310233 0.311401 0.311897 -0.625578 0.313965 -0.777398 0.497933 0.312118 0.492912 -0.618939 0.309950 -0.619215 0.311659 -0.625585 0.313808 0.493830 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.780840 0.000505 0.213447 0.002412 0.002676 0.000120 1.00000 6.90144289e-03 2.80981469e-01 2.09759033e-03 5.12747101e+01 2.99577075e-03 4.91638965e+01 1.60861706e-01 -1.11471254e-02 4.52781505e+01 -1.2007 0.0005 0.0005 0.0012 1.1660 3.0235 12.8600 30.9148 34.2001 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 12.8572 30.9147 34.2000 44.0036 58.8287 75.4041 80.0987 91.2461 101.1345 106.8880 126.9789 149.3397 186.1563 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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:1.1548,.3721,.1965;.0237,.2197,-.1515;1.8398,.4074,-.5152;2.2427,-.544,3.1504;-2.8387,-2.4647,.6918;-3.1182,2.6789,-1.0214;3.0284,.5377,-1.689;3.1869,-.0388,-2.444;-1.1059,.1206,-.5395;-1.6943,.9039,-.4106;3.5832,1.3161,-1.8094;-1.5889,-.7191,-.3469;-2.3408,-2.2034,-.0904;-2.6483,-2.7616,-.8132;1.9485,-.99,2.3485;2.3055,-1.8841,2.3823;-2.7115,2.2309,-.2717;-2.8802,2.7751,.5048;1.4739,-.1551,.9687; 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:1.1548,.3721,.1965;.0237,.2197,-.1515;1.8398,.4074,-.5152;2.2427,-.544,3.1504;-2.8387,-2.4647,.6918;-3.1182,2.6789,-1.0214;3.0284,.5377,-1.689;3.1869,-.0388,-2.444;-1.1059,.1206,-.5395;-1.6943,.9039,-.4106;3.5832,1.3161,-1.8094;-1.5889,-.7191,-.3469;-2.3408,-2.2034,-.0904;-2.6483,-2.7616,-.8132;1.9485,-.99,2.3485;2.3055,-1.8841,2.3823;-2.7115,2.2309,-.2717;-2.8802,2.7751,.5048;1.4739,-.1551,.9687; 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/ CONF68 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 30 272.8315529184 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) -0.0110044736 0.000000 1.193177 0.000000 0.988428 1.861639 0.000000 3.278530 4.050946 3.808502 0.000000 4.923531 4.013838 5.620900 5.962866 0.000000 5.006342 4.083651 5.477052 7.518725 5.428647 0.000000 2.663258 3.390203 1.675582 5.020709 7.007608 6.543096 0.000000 3.357157 3.915160 2.394577 5.696004 7.212979 7.011790 0.963085 0.000000 2.390743 1.198489 2.959722 5.026992 3.347023 3.290410 4.311404 4.699058 0.000000 2.961171 1.867261 3.570306 5.502481 3.724580 2.356167 4.906370 5.371195 0.988100 0.000000 3.288102 4.076818 2.353715 5.464123 7.860754 6.883809 0.963390 1.547753 5.002927 5.475208 0.000000 3.002299 1.876175 3.612921 5.190720 2.384991 3.786864 4.969975 5.260163 0.987643 1.627638 5.747276 0.000000 4.351389 3.386152 4.947115 5.853694 0.963361 5.030709 6.236821 6.385985 2.669733 3.189918 7.101773 1.683525 0.000000 5.030243 4.057829 5.502235 6.674658 1.545758 5.464772 6.624081 6.642568 3.280416 3.808966 7.513447 2.347711 0.963650 0.000000 2.667650 3.379080 3.188305 0.963653 5.276130 7.105554 4.449851 5.040451 4.347789 4.946631 5.027715 4.455546 5.081243 5.853729 0.000000 3.345526 4.006607 3.723410 1.545946 5.445914 7.862779 4.792044 5.241720 4.918677 5.618838 5.426290 4.896137 5.272981 5.960001 0.963360 0.000000 4.315459 3.397224 4.909114 6.629950 4.795189 0.963378 6.150061 6.683031 2.665227 1.677871 6.544060 3.157335 4.453494 5.022250 6.241477 7.010580 0.000000 4.706455 3.923446 5.378178 6.652836 5.243368 1.547619 6.688083 7.309141 3.359345 2.397058 7.018459 3.821316 5.042905 5.696193 6.394660 7.219755 0.963075 0.000000 0.987963 1.870367 1.628619 2.345715 4.899951 5.751466 3.155967 3.820312 3.000965 3.613986 3.785698 3.380736 4.457449 5.192455 1.681101 2.383165 4.974875 5.268681 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,-.298,-.3562;.0033,-.263,-.0028;1.7717,-.8026,.2151;2.4965,2.0364,-2.218;-2.5964,2.6837,.815;-3.3576,-2.4532,-.767;2.863,-1.6992,1.1165;3.0086,-1.6798,2.0683;-1.1409,-.2945,.3525;-1.7726,-.7994,-.2153;3.3516,-2.4554,.7736;-1.5487,.5459,.6731;-2.1742,1.9733,1.31;-2.4914,2.042,2.2174;2.179,1.9671,-1.3107;2.5997,2.6783,-.8154;-2.8688,-1.6984,-1.1127;-3.0206,-1.6782,-2.0635;1.5512,.5427,-.676; 1.3205446 0.7714947 0.6346833 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= 6.97D-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 -459.208420811898 -459.208420812 1 4.577487361816e+02 -1.622634200560e+03 4.328564951213e+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. PT51.400S Tue Jul 18 19:27:50 2023 -19.28502 -19.28396 -19.28254 -19.28213 -19.28002 -19.27955 -1.19788 -1.17742 -1.17021 -1.16959 -1.16608 -1.15642 -0.71878 -0.70919 -0.70618 -0.69172 -0.69128 -0.68989 -0.68941 -0.59330 -0.56471 -0.54570 -0.54480 -0.52576 -0.49201 -0.48589 -0.47479 -0.47266 -0.47170 -0.47122 -0.12389 -0.10811 -0.09928 -0.09777 -0.04157 -0.02948 -0.02650 -0.02002 -0.01972 -0.01122 -0.00766 -0.00375 -0.00204 0.03267 0.03598 0.03694 0.04628 0.05670 0.05959 0.06227 0.06406 0.08608 0.09380 0.10027 0.11210 0.12367 0.12744 0.13699 0.14887 0.15358 0.16133 0.17623 0.18363 0.19780 0.21628 0.22618 0.24949 0.35539 0.35744 0.36081 0.36514 0.36930 0.37480 0.37878 0.38168 0.45009 0.45623 0.46041 0.51668 0.52443 0.76049 0.76939 0.78787 0.80233 0.81795 0.81998 0.83214 0.83918 0.84258 0.86030 0.86507 0.86848 0.87598 0.88958 0.92382 0.92807 0.95327 0.96362 1.10394 1.11309 1.11364 1.11400 1.11579 1.12826 1.13539 1.15795 1.18349 1.19697 1.21896 1.22146 1.24970 1.26768 1.32263 1.32630 1.34172 1.36285 1.38682 1.39714 1.40991 1.43827 1.49070 1.51183 1.53600 1.53696 1.58434 1.60608 1.62924 1.83119 1.83201 1.83710 1.83852 1.85155 1.85206 1.88808 1.93788 1.93880 1.95484 1.95782 2.08180 2.17018 2.17373 2.22249 2.22915 2.23348 2.23577 2.26296 2.26495 2.41382 2.41452 2.43118 2.43852 2.50275 2.52356 2.63030 2.67140 2.68566 2.92999 2.93108 2.95263 2.95412 2.98753 2.98791 2.99185 2.99288 3.02017 3.05348 3.14280 3.14539 3.15798 3.16629 3.17342 3.17377 3.23779 3.53866 3.54369 3.54602 3.54684 3.58194 3.62242 3.70037 3.71016 3.71454 3.72529 3.73079 3.74737 3.77410 4.78130 4.78914 4.79765 4.80830 4.82887 4.88609 5.18323 5.19926 5.21052 5.23341 5.24795 5.47017 5.47297 5.47517 5.47859 5.60587 5.61142 5.89224 49.68828 49.70231 49.72547 49.73056 49.77118 49.77666 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 -0.775253 0.563793 0.498469 0.310232 0.311401 0.311897 -0.625578 0.313965 -0.777398 0.497933 0.312118 0.492912 -0.618939 0.309950 -0.619215 0.311659 -0.625586 0.313808 0.493830 1.00000 0.0175 0.7142 0.0053 0.7144 8.9647 -7.3553 -19.2394 0.0027 2.0250 -0.0476 14.8413 -1.4786 -13.3627 0.0027 2.0250 -0.0476 -0.2909 10.9876 0.0809 0.0327 -19.3843 -0.1754 0.0887 5.6737 0.1340 -57.8923 -759.3788 -361.7707 -151.3060 1.0574 50.2284 -0.4790 -0.2702 3.1780 -0.2256 72.9307 -62.7605 -75.2021 -0.1448 -8.0985 -0.1092 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/ CONF68 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.2084208 RMSD=1.047e-09 Dipole=-0.0206538,-0.2300652,0.1601439 Quadrupole=10.9606148,-3.9042177,-7.0563971,-1.6398556,-0.2587994,-4.2139651 PG=C01 [X(H13O6)] 0 1.1547978343 0.3720725205 0.1964762932 0 0.0237033988 0.2196989076 -0.1514868071 0 1.8397888665 0.407367171 -0.5152342078 0 2.2427492267 -0.5439851611 3.1504494217 0 -2.8387363292 -2.464739921 0.6917955953 0 -3.1182356594 2.6789148323 -1.0213592155 0 3.028439396 0.5377086977 -1.6889872942 0 3.1869418188 -0.0388141298 -2.4439909476 0 -1.1059060458 0.1205735456 -0.5394714881 0 -1.69427628 0.9038656733 -0.4105687984 0 3.5831531101 1.3161154327 -1.809387184 0 -1.5889008752 -0.719108347 -0.3468870471 0 -2.3408071949 -2.2033951624 -0.0904002973 0 -2.6483330687 -2.7616350554 -0.8131852061 0 1.9485426024 -0.9899852023 2.3484812576 0 2.3054796752 -1.8841399287 2.382335422 0 -2.711549166 2.230936886 -0.2716799104 0 -2.8801700124 2.7751292805 0.5048094899 0 1.4738528922 -0.1551057703 0.9687180322 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:1.1548,.3721,.1965;.0237,.2197,-.1515;1.8398,.4074,-.5152;2.2427,-.544,3.1504;-2.8387,-2.4647,.6918;-3.1182,2.6789,-1.0214;3.0284,.5377,-1.689;3.1869,-.0388,-2.444;-1.1059,.1206,-.5395;-1.6943,.9039,-.4106;3.5832,1.3161,-1.8094;-1.5889,-.7191,-.3469;-2.3408,-2.2034,-.0904;-2.6483,-2.7616,-.8132;1.9485,-.99,2.3485;2.3055,-1.8841,2.3823;-2.7115,2.2309,-.2717;-2.8802,2.7751,.5048;1.4739,-.1551,.9687; 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/ CONF68 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 30 272.8315529184 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) -0.0110044736 0.000000 1.193177 0.000000 0.988428 1.861639 0.000000 3.278530 4.050946 3.808502 0.000000 4.923531 4.013838 5.620900 5.962866 0.000000 5.006342 4.083651 5.477052 7.518725 5.428647 0.000000 2.663258 3.390203 1.675582 5.020709 7.007608 6.543096 0.000000 3.357157 3.915160 2.394577 5.696004 7.212979 7.011790 0.963085 0.000000 2.390743 1.198489 2.959722 5.026992 3.347023 3.290410 4.311404 4.699058 0.000000 2.961171 1.867261 3.570306 5.502481 3.724580 2.356167 4.906370 5.371195 0.988100 0.000000 3.288102 4.076818 2.353715 5.464123 7.860754 6.883809 0.963390 1.547753 5.002927 5.475208 0.000000 3.002299 1.876175 3.612921 5.190720 2.384991 3.786864 4.969975 5.260163 0.987643 1.627638 5.747276 0.000000 4.351389 3.386152 4.947115 5.853694 0.963361 5.030709 6.236821 6.385985 2.669733 3.189918 7.101773 1.683525 0.000000 5.030243 4.057829 5.502235 6.674658 1.545758 5.464772 6.624081 6.642568 3.280416 3.808966 7.513447 2.347711 0.963650 0.000000 2.667650 3.379080 3.188305 0.963653 5.276130 7.105554 4.449851 5.040451 4.347789 4.946631 5.027715 4.455546 5.081243 5.853729 0.000000 3.345526 4.006607 3.723410 1.545946 5.445914 7.862779 4.792044 5.241720 4.918677 5.618838 5.426290 4.896137 5.272981 5.960001 0.963360 0.000000 4.315459 3.397224 4.909114 6.629950 4.795189 0.963378 6.150061 6.683031 2.665227 1.677871 6.544060 3.157335 4.453494 5.022250 6.241477 7.010580 0.000000 4.706455 3.923446 5.378178 6.652836 5.243368 1.547619 6.688083 7.309141 3.359345 2.397058 7.018459 3.821316 5.042905 5.696193 6.394660 7.219755 0.963075 0.000000 0.987963 1.870367 1.628619 2.345715 4.899951 5.751466 3.155967 3.820312 3.000965 3.613986 3.785698 3.380736 4.457449 5.192455 1.681101 2.383165 4.974875 5.268681 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,-.298,-.3562;.0033,-.263,-.0028;1.7717,-.8026,.2151;2.4965,2.0364,-2.218;-2.5964,2.6837,.815;-3.3576,-2.4532,-.767;2.863,-1.6992,1.1165;3.0086,-1.6798,2.0683;-1.1409,-.2945,.3525;-1.7726,-.7994,-.2153;3.3516,-2.4554,.7736;-1.5487,.5459,.6731;-2.1742,1.9733,1.31;-2.4914,2.042,2.2174;2.179,1.9671,-1.3107;2.5997,2.6783,-.8154;-2.8688,-1.6984,-1.1127;-3.0206,-1.6782,-2.0635;1.5512,.5427,-.676; 1.3205446 0.7714947 0.6346833 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= 6.97D-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 -459.208420811898 -459.208420812 1 4.577487361816e+02 -1.622634200560e+03 4.328564951213e+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. PT259S Tue Jul 18 19:28:29 2023 -19.28502 -19.28396 -19.28254 -19.28213 -19.28002 -19.27955 -1.19788 -1.17742 -1.17021 -1.16959 -1.16608 -1.15642 -0.71878 -0.70919 -0.70618 -0.69172 -0.69128 -0.68989 -0.68941 -0.59330 -0.56471 -0.54570 -0.54480 -0.52576 -0.49201 -0.48589 -0.47479 -0.47266 -0.47170 -0.47122 -0.12389 -0.10811 -0.09928 -0.09777 -0.04157 -0.02948 -0.02650 -0.02002 -0.01972 -0.01122 -0.00766 -0.00375 -0.00204 0.03267 0.03598 0.03694 0.04628 0.05670 0.05959 0.06227 0.06406 0.08608 0.09380 0.10027 0.11210 0.12367 0.12744 0.13699 0.14887 0.15358 0.16133 0.17623 0.18363 0.19780 0.21628 0.22618 0.24949 0.35539 0.35744 0.36081 0.36514 0.36930 0.37480 0.37878 0.38168 0.45009 0.45623 0.46041 0.51668 0.52443 0.76049 0.76939 0.78787 0.80233 0.81795 0.81998 0.83214 0.83918 0.84258 0.86030 0.86507 0.86848 0.87598 0.88958 0.92382 0.92807 0.95327 0.96362 1.10394 1.11309 1.11364 1.11400 1.11579 1.12826 1.13539 1.15795 1.18349 1.19697 1.21896 1.22146 1.24970 1.26768 1.32263 1.32630 1.34172 1.36285 1.38682 1.39714 1.40991 1.43827 1.49070 1.51183 1.53600 1.53696 1.58434 1.60608 1.62924 1.83119 1.83201 1.83710 1.83852 1.85155 1.85206 1.88808 1.93788 1.93880 1.95484 1.95782 2.08180 2.17018 2.17373 2.22249 2.22915 2.23348 2.23577 2.26296 2.26495 2.41382 2.41452 2.43118 2.43852 2.50275 2.52356 2.63030 2.67140 2.68566 2.92999 2.93108 2.95263 2.95412 2.98753 2.98791 2.99185 2.99288 3.02017 3.05348 3.14280 3.14539 3.15798 3.16629 3.17342 3.17377 3.23779 3.53866 3.54369 3.54602 3.54684 3.58194 3.62242 3.70037 3.71016 3.71454 3.72529 3.73079 3.74737 3.77410 4.78130 4.78914 4.79765 4.80830 4.82887 4.88609 5.18323 5.19926 5.21052 5.23341 5.24795 5.47017 5.47297 5.47517 5.47859 5.60587 5.61142 5.89224 49.68828 49.70231 49.72547 49.73056 49.77118 49.77666 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 -0.775253 0.563793 0.498469 0.310232 0.311401 0.311897 -0.625578 0.313965 -0.777398 0.497933 0.312118 0.492912 -0.618939 0.309950 -0.619215 0.311659 -0.625586 0.313808 0.493830 1.00000 0.0175 0.7142 0.0053 0.7144 8.9647 -7.3553 -19.2394 0.0027 2.0250 -0.0476 14.8413 -1.4786 -13.3627 0.0027 2.0250 -0.0476 -0.2909 10.9876 0.0809 0.0327 -19.3843 -0.1754 0.0887 5.6737 0.1340 -57.8923 -759.3788 -361.7707 -151.3060 1.0574 50.2284 -0.4790 -0.2702 3.1780 -0.2256 72.9307 -62.7605 -75.2021 -0.1448 -8.0985 -0.1092 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/ CONF68 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.2084208 RMSD=1.047e-09 Dipole=-0.0206538,-0.2300652,0.1601439 Quadrupole=10.9606148,-3.9042177,-7.0563971,-1.6398556,-0.2587994,-4.2139651 PG=C01 [X(H13O6)] 0 1.1547978343 0.3720725205 0.1964762932 0 0.0237033988 0.2196989076 -0.1514868071 0 1.8397888665 0.407367171 -0.5152342078 0 2.2427492267 -0.5439851611 3.1504494217 0 -2.8387363292 -2.464739921 0.6917955953 0 -3.1182356594 2.6789148323 -1.0213592155 0 3.028439396 0.5377086977 -1.6889872942 0 3.1869418188 -0.0388141298 -2.4439909476 0 -1.1059060458 0.1205735456 -0.5394714881 0 -1.69427628 0.9038656733 -0.4105687984 0 3.5831531101 1.3161154327 -1.809387184 0 -1.5889008752 -0.719108347 -0.3468870471 0 -2.3408071949 -2.2033951624 -0.0904002973 0 -2.6483330687 -2.7616350554 -0.8131852061 0 1.9485426024 -0.9899852023 2.3484812576 0 2.3054796752 -1.8841399287 2.382335422 0 -2.711549166 2.230936886 -0.2716799104 0 -2.8801700124 2.7751292805 0.5048094899 0 1.4738528922 -0.1551057703 0.9687180322 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:1.1548,.3721,.1965;.0237,.2197,-.1515;1.8398,.4074,-.5152;2.2427,-.544,3.1504;-2.8387,-2.4647,.6918;-3.1182,2.6789,-1.0214;3.0284,.5377,-1.689;3.1869,-.0388,-2.444;-1.1059,.1206,-.5395;-1.6943,.9039,-.4106;3.5832,1.3161,-1.8094;-1.5889,-.7191,-.3469;-2.3408,-2.2034,-.0904;-2.6483,-2.7616,-.8132;1.9485,-.99,2.3485;2.3055,-1.8841,2.3823;-2.7115,2.2309,-.2717;-2.8802,2.7751,.5048;1.4739,-.1551,.9687; 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/ CONF68 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 30 272.8315529184 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) -0.0110044736 0.000000 1.193177 0.000000 0.988428 1.861639 0.000000 3.278530 4.050946 3.808502 0.000000 4.923531 4.013838 5.620900 5.962866 0.000000 5.006342 4.083651 5.477052 7.518725 5.428647 0.000000 2.663258 3.390203 1.675582 5.020709 7.007608 6.543096 0.000000 3.357157 3.915160 2.394577 5.696004 7.212979 7.011790 0.963085 0.000000 2.390743 1.198489 2.959722 5.026992 3.347023 3.290410 4.311404 4.699058 0.000000 2.961171 1.867261 3.570306 5.502481 3.724580 2.356167 4.906370 5.371195 0.988100 0.000000 3.288102 4.076818 2.353715 5.464123 7.860754 6.883809 0.963390 1.547753 5.002927 5.475208 0.000000 3.002299 1.876175 3.612921 5.190720 2.384991 3.786864 4.969975 5.260163 0.987643 1.627638 5.747276 0.000000 4.351389 3.386152 4.947115 5.853694 0.963361 5.030709 6.236821 6.385985 2.669733 3.189918 7.101773 1.683525 0.000000 5.030243 4.057829 5.502235 6.674658 1.545758 5.464772 6.624081 6.642568 3.280416 3.808966 7.513447 2.347711 0.963650 0.000000 2.667650 3.379080 3.188305 0.963653 5.276130 7.105554 4.449851 5.040451 4.347789 4.946631 5.027715 4.455546 5.081243 5.853729 0.000000 3.345526 4.006607 3.723410 1.545946 5.445914 7.862779 4.792044 5.241720 4.918677 5.618838 5.426290 4.896137 5.272981 5.960001 0.963360 0.000000 4.315459 3.397224 4.909114 6.629950 4.795189 0.963378 6.150061 6.683031 2.665227 1.677871 6.544060 3.157335 4.453494 5.022250 6.241477 7.010580 0.000000 4.706455 3.923446 5.378178 6.652836 5.243368 1.547619 6.688083 7.309141 3.359345 2.397058 7.018459 3.821316 5.042905 5.696193 6.394660 7.219755 0.963075 0.000000 0.987963 1.870367 1.628619 2.345715 4.899951 5.751466 3.155967 3.820312 3.000965 3.613986 3.785698 3.380736 4.457449 5.192455 1.681101 2.383165 4.974875 5.268681 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,-.298,-.3562;.0033,-.263,-.0028;1.7717,-.8026,.2151;2.4965,2.0364,-2.218;-2.5964,2.6837,.815;-3.3576,-2.4532,-.767;2.863,-1.6992,1.1165;3.0086,-1.6798,2.0683;-1.1409,-.2945,.3525;-1.7726,-.7994,-.2153;3.3516,-2.4554,.7736;-1.5487,.5459,.6731;-2.1742,1.9733,1.31;-2.4914,2.042,2.2174;2.179,1.9671,-1.3107;2.5997,2.6783,-.8154;-2.8688,-1.6984,-1.1127;-3.0206,-1.6782,-2.0635;1.5512,.5427,-.676; 1.3205446 0.7714947 0.6346833 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 -459.213965162160 -459.220270039432 -0.006304877271 -459.226632787939 -0.006362748508 -459.226660446231 -0.000027658291 -459.226669441442 -0.000008995212 -459.226669516916 -0.000000075473 -459.226669558741 -0.000000041825 -459.226669558864 -0.000000000123 -459.226669559 8 4.577061844610e+02 -1.622603514037e+03 4.328501115728e+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. PT586.900S Tue Jul 18 19:29:45 2023 -19.28639 -19.28534 -19.28265 -19.28223 -19.28011 -19.27965 -1.19856 -1.17727 -1.16941 -1.16879 -1.16533 -1.15636 -0.71926 -0.70966 -0.70662 -0.69078 -0.69034 -0.68894 -0.68846 -0.59403 -0.56516 -0.54617 -0.54528 -0.52690 -0.49453 -0.48796 -0.47601 -0.47388 -0.47298 -0.47249 -0.12523 -0.10888 -0.09986 -0.09831 -0.04253 -0.03194 -0.02866 -0.02151 -0.02122 -0.01189 -0.00892 -0.00458 -0.00303 0.03142 0.03368 0.03436 0.04499 0.05528 0.05740 0.06127 0.06219 0.08340 0.09037 0.09892 0.10824 0.12004 0.12007 0.13299 0.14281 0.14828 0.15688 0.17031 0.17906 0.19027 0.21305 0.21844 0.24092 0.33846 0.34196 0.34728 0.35105 0.35582 0.35796 0.36362 0.36437 0.41250 0.42720 0.43508 0.46891 0.47079 0.48426 0.48946 0.49347 0.49569 0.50203 0.51284 0.52179 0.52646 0.56714 0.57996 0.59704 0.60078 0.61471 0.61799 0.62447 0.63158 0.66628 0.66897 0.68491 0.70297 0.72923 0.73084 0.74962 0.75967 0.77474 0.80191 0.81586 0.83170 0.83390 0.83536 0.85901 0.86412 0.87256 0.87523 0.88644 0.89663 0.90034 0.90414 0.90926 0.92834 0.95254 0.96959 0.98012 0.99115 1.00169 1.00788 1.01664 1.02186 1.02975 1.03145 1.03568 1.05116 1.05352 1.06405 1.07244 1.09181 1.12781 1.13914 1.17399 1.19821 1.21449 1.22297 1.24084 1.24924 1.26203 1.29568 1.30307 1.32127 1.32940 1.35620 1.36701 1.38033 1.38410 1.40270 1.40511 1.44650 1.46028 1.46824 1.49596 1.49766 1.52073 1.54997 1.60411 1.62090 1.64494 1.80649 1.82039 1.89827 2.02986 2.07066 2.08796 2.10747 2.11695 2.54566 2.55218 2.56349 2.56364 2.59193 2.59837 2.61069 2.61797 2.69452 2.69520 2.78459 2.80709 2.87501 2.90603 2.91478 2.91710 2.92806 3.02080 3.03459 3.05155 3.07277 3.09623 3.10812 3.11802 3.12493 3.14600 3.15941 3.17904 3.17957 3.18774 3.19022 3.19186 3.20122 3.20767 3.23445 3.24004 3.28078 3.28780 3.33066 3.36950 3.38774 3.41434 3.43009 3.53785 3.54581 3.54810 3.55500 3.71396 3.73064 3.79749 3.80318 3.81361 3.81839 3.86297 3.86402 3.86746 3.87093 3.90202 3.93172 3.93525 3.94369 4.06643 4.07696 4.08084 4.08899 4.13544 4.18932 4.19129 4.22664 4.34583 4.43275 4.43532 4.44061 4.44231 4.62609 4.63317 4.64028 4.64439 4.66650 4.70356 4.77420 4.77893 4.85346 4.85619 4.87743 4.89755 4.92609 4.97864 4.99014 4.99913 5.03645 5.05636 5.07563 5.08294 5.08487 5.08849 5.08885 5.09315 5.09464 5.13569 5.15074 5.17593 5.28179 5.29370 5.29420 5.30571 5.31293 5.31981 5.32136 5.33920 5.35691 5.40722 5.42326 5.43731 5.43791 5.43841 5.43893 5.44248 5.45519 5.51516 5.57177 5.58007 5.62591 5.62744 5.63316 5.64846 5.64981 5.71184 5.74244 6.57409 6.73962 6.74960 6.77541 6.81589 6.86476 6.86510 6.87337 6.87447 6.88087 6.89367 6.96110 6.99771 14.18300 14.18600 14.19062 14.19115 14.19626 14.20508 14.20774 14.21028 14.21564 14.23532 14.23655 14.27071 14.29859 14.33273 14.33654 14.35037 14.35188 14.44647 14.51374 14.51679 14.52918 14.52979 14.55914 14.67554 14.83485 14.84901 14.93959 14.94059 14.94768 14.94922 49.79924 49.82642 49.83800 49.84140 49.85961 49.94402 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 -0.761879 0.625618 0.466200 0.254202 0.254724 0.251995 -0.498848 0.253354 -0.762604 0.464784 0.252090 0.471885 -0.504106 0.254182 -0.503910 0.254740 -0.498942 0.253328 0.473187 1.00000 0.0192 0.6880 0.0049 0.6883 8.0511 -7.8942 -19.3879 0.0022 1.9075 -0.0468 14.4614 -1.4838 -12.9776 0.0022 1.9075 -0.0468 -0.2580 10.8821 0.0774 0.0384 -19.3191 -0.1704 0.0897 5.7067 0.1290 -55.9146 -770.1909 -367.5852 -152.1433 1.0092 48.9671 -0.4687 -0.2709 2.6553 -0.2199 63.4774 -66.9110 -77.7520 -0.1557 -8.2145 -0.1030 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 LAMSABHI 18-Jul-2023 0 Single Point basicity/ CONF68 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.2266696 RMSD=7.272e-09 Dipole=-0.0190048,-0.2216326,0.1544214 Quadrupole=10.678212,-3.8190029,-6.8592091,-1.5723137,-0.2114625,-4.0769345 PG=C01 [X(H13O6)] 0 1.1547978343 0.3720725205 0.1964762932 0 0.0237033988 0.2196989076 -0.1514868071 0 1.8397888665 0.407367171 -0.5152342078 0 2.2427492267 -0.5439851611 3.1504494217 0 -2.8387363292 -2.464739921 0.6917955953 0 -3.1182356594 2.6789148323 -1.0213592155 0 3.028439396 0.5377086977 -1.6889872942 0 3.1869418188 -0.0388141298 -2.4439909476 0 -1.1059060458 0.1205735456 -0.5394714881 0 -1.69427628 0.9038656733 -0.4105687984 0 3.5831531101 1.3161154327 -1.809387184 0 -1.5889008752 -0.719108347 -0.3468870471 0 -2.3408071949 -2.2033951624 -0.0904002973 0 -2.6483330687 -2.7616350554 -0.8131852061 0 1.9485426024 -0.9899852023 2.3484812576 0 2.3054796752 -1.8841399287 2.382335422 0 -2.711549166 2.230936886 -0.2716799104 0 -2.8801700124 2.7751292805 0.5048094899 0 1.4738528922 -0.1551057703 0.9687180322