Gaussian 16 GINC-BELVIS6 LAMSABHI Optimization acidity/ CONF13 gas EM64L-G16RevC.01 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 17 17 30 30 198 (5D, 7F) 6-311+G(d,p) 45 45 C1[X(H11O6)] C1[X(H11O6)] 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/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.2245,.1358,-1.386;.7855,1.0327,-.511;-.3252,.2775,-2.3283;-1.3216,1.4621,-.6848;.7407,-1.0911,-1.2476;1.23,-1.4654,.8799;-1.7344,-.9083,.7554;-.9302,-.9704,1.29;1.2481,1.54,.2232;.5103,2.0483,.5742;-1.3692,-.6954,-.124;1.2153,-.0346,1.3583;1.4583,-1.7917,-1.0885;2.2677,-1.2784,-1.1166;-1.8469,1.9939,-.0521;-2.1073,1.2976,.5617;1.1066,-.9441,1.6895; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187237/Gau-28894.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187237/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity/ga #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 acidity/ CONF13 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 -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 1 1 2 4 5 6 6 7 7 8 9 9 12 13 15 2 3 4 5 11 9 15 13 13 17 8 11 17 10 12 17 14 16 1.6094 0.9583 1.8586 1.5671 1.8957 1.0052 0.9793 1.0155 2.0083 0.9708 0.9677 0.9757 2.0757 0.9622 1.9414 0.974 0.9588 0.964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 2 3 3 3 4 4 5 1 13 8 7 2 2 10 1 9 5 5 6 4 6 6 8 1 1 1 1 1 1 1 1 1 1 4 6 7 8 9 9 9 11 12 13 13 13 15 17 17 17 3 4 5 11 4 5 11 5 11 11 15 17 11 17 10 12 12 7 17 6 14 14 16 8 12 12 121.2096 76.5636 90.1023 105.1513 101.7336 105.5091 130.9971 152.7363 72.8605 88.2744 161.4167 156.7892 101.5914 157.0664 100.385 90.5648 101.6647 157.1651 163.3499 87.7695 102.8649 92.159 99.4444 87.5613 101.7538 93.2024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 1 1 1 1 2 5 2 5 9 13 9 13 6 8 6 8 -1 -1 -2 -2 173.7138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.3548 193.3472 188.7725 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 3 3 4 4 5 5 11 11 2 3 5 11 2 2 3 3 4 4 11 11 2 3 4 5 1 17 17 13 13 11 8 7 7 2 10 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 6 6 6 6 7 7 8 8 9 9 12 12 9 9 9 9 9 9 9 9 4 4 4 4 13 13 13 13 13 13 13 13 11 11 11 11 15 13 13 17 17 8 11 17 17 12 12 17 17 10 12 10 12 10 12 10 12 15 15 15 15 6 14 6 14 6 14 6 14 7 7 7 7 16 5 14 8 12 17 1 6 12 17 17 6 8 101.069 -157.5769 8.4632 109.8174 -148.7321 -47.3779 -60.2939 41.0602 -71.763 168.6001 -9.1233 39.0237 55.9817 -35.4996 177.6958 86.2146 1.7143 -89.7669 -49.2292 -140.7105 1.5208 -159.6776 -68.8805 91.1594 -30.3508 -41.7095 61.0884 84.1667 -8.5989 -1.4731 -40.0309 -43.7178 57.9261 7.9748 108.7005 27.2787 -60.8939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 204 A 198 A 304 204 294.1484755179 17 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= 198 RedAO= T EigKep= 4.19D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 18 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00246 0.00286 0.00446 0.00630 0.01054 0.01254 0.01507 0.01812 0.02113 0.02348 0.02704 0.03408 0.04025 0.04672 0.05021 0.05291 0.05527 0.05917 0.05984 0.06958 0.07314 0.07805 0.08592 0.09275 0.09690 0.10454 0.10923 0.13241 0.17260 0.17677 0.19158 0.20349 0.25175 0.42747 0.45399 0.48545 0.50205 0.50723 0.51452 0.51783 0.55147 0.55717 0.55786 0.57024 -1.71877997e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 3.27174 1.81626 3.48653 3.01397 3.50762 1.87770 1.86336 1.92500 3.64516 1.84502 1.83840 1.85807 3.84050 1.82985 3.67598 1.84647 1.81639 1.83324 2.25215 1.27737 1.53233 1.77815 1.83070 1.86947 2.20931 2.58230 1.25802 1.52662 2.80080 2.77014 1.77858 2.72609 1.74880 1.60650 1.83563 2.77644 2.82233 1.59880 1.81596 1.85646 1.73669 1.58728 1.77884 1.64057 3.02060 3.08166 3.45555 3.26107 1.67109 -2.77822 0.09576 1.92963 -2.62558 -0.79170 -1.10010 0.73378 -1.18162 2.88666 -0.20329 0.71886 0.93618 -0.91927 -3.08173 1.34602 0.06013 -1.79531 -0.84738 -2.70282 0.13240 -2.71731 -1.05004 1.65454 -0.64252 -0.45045 1.38470 1.21997 -0.42564 0.17350 -0.87443 -0.90002 0.88054 -0.00275 1.76254 0.60683 -0.99561 0.00002 0.00000 -0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00004 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00003 0.00001 -0.00001 -0.00004 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00050 0.00001 -0.00053 -0.00064 0.00050 -0.00006 0.00006 0.00008 0.00023 -0.00001 0.00002 -0.00006 -0.00052 0.00003 -0.00006 0.00000 -0.00001 -0.00001 -0.00039 -0.00007 0.00030 -0.00002 -0.00053 0.00008 0.00015 0.00046 -0.00014 0.00049 -0.00022 0.00078 -0.00010 0.00021 -0.00011 -0.00006 -0.00033 -0.00022 -0.00062 -0.00020 0.00010 0.00050 0.00003 -0.00020 0.00001 0.00049 0.00015 -0.00030 0.00020 0.00021 -0.00027 -0.00058 0.00046 0.00015 0.00009 -0.00021 0.00062 0.00031 0.00017 0.00049 0.00007 0.00023 -0.00024 -0.00066 -0.00055 -0.00096 -0.00006 -0.00048 -0.00017 -0.00058 -0.00152 -0.00060 -0.00140 -0.00111 -0.00002 0.00058 0.00068 -0.00034 -0.00080 0.00260 0.00067 -0.00200 -0.00199 -0.00007 -0.00022 -0.00025 -0.00015 0.00008 0.00000 0.00021 -0.00019 0.00011 -0.00001 0.00001 0.00006 -0.00010 0.00000 0.00001 0.00002 -0.00024 -0.00001 0.00011 -0.00001 0.00000 0.00001 -0.00029 0.00004 -0.00003 0.00011 -0.00010 0.00000 0.00018 0.00011 0.00012 0.00005 0.00008 -0.00003 0.00005 0.00000 0.00002 0.00021 0.00025 -0.00009 -0.00009 -0.00011 -0.00009 -0.00008 0.00002 -0.00007 0.00019 0.00001 -0.00035 -0.00006 0.00009 -0.00053 -0.00011 0.00013 -0.00010 0.00014 -0.00029 -0.00005 -0.00025 -0.00001 0.00011 0.00040 -0.00003 0.00017 0.00010 0.00018 -0.00017 -0.00009 -0.00007 0.00001 -0.00001 0.00007 -0.00025 -0.00019 -0.00028 -0.00027 -0.00020 0.00001 -0.00013 0.00036 0.00036 -0.00004 0.00014 -0.00002 0.00017 0.00016 0.00026 -0.00029 -0.00024 0.00059 0.00001 -0.00032 -0.00083 0.00062 -0.00007 0.00006 0.00015 0.00013 -0.00001 0.00003 -0.00004 -0.00075 0.00002 0.00006 -0.00000 -0.00001 -0.00000 -0.00068 -0.00003 0.00027 0.00009 -0.00063 0.00008 0.00034 0.00057 -0.00002 0.00054 -0.00014 0.00075 -0.00005 0.00021 -0.00009 0.00014 -0.00008 -0.00031 -0.00071 -0.00031 0.00001 0.00041 0.00005 -0.00027 0.00020 0.00050 -0.00020 -0.00036 0.00029 -0.00033 -0.00038 -0.00045 0.00035 0.00029 -0.00020 -0.00026 0.00037 0.00030 0.00029 0.00089 0.00004 0.00041 -0.00015 -0.00049 -0.00072 -0.00105 -0.00014 -0.00048 -0.00017 -0.00051 -0.00177 -0.00079 -0.00169 -0.00138 -0.00021 0.00059 0.00054 0.00002 -0.00044 0.00255 0.00081 -0.00202 -0.00182 0.00009 0.00004 -0.00054 -0.00038 3.27232 1.81628 3.48621 3.01314 3.50824 1.87763 1.86343 1.92514 3.64530 1.84501 1.83843 1.85803 3.83974 1.82986 3.67603 1.84647 1.81638 1.83324 2.25147 1.27734 1.53260 1.77824 1.83007 1.86955 2.20965 2.58287 1.25800 1.52716 2.80066 2.77089 1.77853 2.72630 1.74872 1.60664 1.83555 2.77613 2.82162 1.59849 1.81596 1.85688 1.73674 1.58702 1.77904 1.64107 3.02040 3.08130 3.45583 3.26074 1.67072 -2.77866 0.09611 1.92992 -2.62577 -0.79197 -1.09973 0.73408 -1.18134 2.88755 -0.20325 0.71926 0.93603 -0.91975 -3.08244 1.34496 0.06000 -1.79579 -0.84755 -2.70334 0.13063 -2.71810 -1.05173 1.65316 -0.64274 -0.44987 1.38524 1.21999 -0.42608 0.17605 -0.87361 -0.90204 0.87872 -0.00266 1.76257 0.60630 -0.99600 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000010 0.001324 0.000426 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.905170e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 1 2 4 5 6 6 7 7 8 9 9 12 13 15 2 3 4 5 11 9 15 13 13 17 8 11 17 10 12 17 14 16 1.7313 0.9611 1.845 1.5949 1.8562 0.9936 0.986 1.0187 1.9289 0.9763 0.9728 0.9832 2.0323 0.9683 1.9452 0.9771 0.9612 0.9701 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 2 3 3 3 4 4 5 1 13 8 7 2 2 10 1 9 5 5 6 4 6 6 8 1 1 1 1 1 1 1 1 1 1 4 6 7 8 9 9 9 11 12 13 13 13 15 17 17 17 3 4 5 11 4 5 11 5 11 11 15 17 11 17 10 12 12 7 17 6 14 14 16 8 12 12 129.0386 73.1879 87.7961 101.8805 104.8914 107.1127 126.5844 147.9549 72.0791 87.4689 160.4738 158.7174 101.9049 156.1936 100.199 92.0457 105.174 159.0784 161.7075 91.6045 104.0466 106.3676 99.5051 90.9447 101.92 93.9977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 1 1 1 2 5 2 9 13 9 6 8 6 -1 -1 -2 173.0678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.5664 197.9882 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 3 3 4 4 5 5 11 11 2 3 5 11 2 2 3 3 4 4 11 11 2 3 4 5 1 17 17 13 13 11 8 7 7 2 10 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 6 6 6 6 7 7 8 8 9 9 12 9 9 9 9 9 9 9 9 4 4 4 4 13 13 13 13 13 13 13 13 11 11 11 11 15 13 13 17 17 8 11 17 17 12 12 17 10 12 10 12 10 12 10 12 15 15 15 15 6 14 6 14 6 14 6 14 7 7 7 7 16 5 14 8 12 17 1 6 12 17 17 6 95.7467 -159.1801 5.4866 110.5599 -150.4345 -45.3613 -63.031 42.0423 -67.702 165.3934 -11.6478 41.1874 53.6389 -52.6701 -176.5699 77.121 3.4453 -102.8637 -48.5513 -154.8603 7.5859 -155.6903 -60.1627 94.7982 -36.8138 -25.8091 79.3374 69.8992 -24.3872 9.9407 -50.1011 -51.5674 50.4513 -0.1577 100.9858 34.7689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0160806475 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/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.2245,.1358,-1.386;.7855,1.0327,-.511;-.3252,.2775,-2.3283;-1.3216,1.4621,-.6848;.7407,-1.091,-1.2476;1.23,-1.4654,.8799;-1.7344,-.9082,.7554;-.9302,-.9704,1.29;1.2481,1.5401,.2232;.5103,2.0483,.5742;-1.3692,-.6954,-.124;1.2153,-.0346,1.3583;1.4583,-1.7917,-1.0885;2.2677,-1.2784,-1.1166;-1.8469,1.9939,-.0521;-2.1073,1.2976,.5617;1.1066,-.9441,1.6895; 0.000000 1.609378 0.000000 0.958291 2.259806 0.000000 1.858584 2.157393 2.257666 0.000000 1.567057 2.248281 2.043789 3.329850 0.000000 3.132650 2.893565 3.968556 4.186799 2.214912 0.000000 2.820520 3.423561 3.591865 2.804154 3.189236 3.018849 0.000000 2.980369 3.193682 3.875047 3.157586 3.040676 2.253803 0.967668 0.000000 2.594163 1.005167 3.252589 2.726454 3.056658 3.076447 3.895175 3.490756 0.000000 2.835510 1.511594 3.501237 2.298840 3.636981 3.599716 3.716567 3.420570 0.962217 0.000000 1.895716 2.789027 2.625944 2.229669 2.422911 2.890800 0.975742 1.505952 3.459441 3.398239 0.000000 3.103635 2.194940 4.007668 3.584637 2.851620 1.508772 3.134795 2.341646 1.941373 2.334558 3.051744 0.000000 2.575892 2.960271 2.999931 4.298563 1.015483 2.008326 3.791295 3.469436 3.586797 4.290580 3.182309 3.022138 0.000000 2.878060 2.811539 3.257649 4.536450 1.544030 2.257813 4.433709 4.014087 3.283027 4.124846 3.814710 2.963039 0.958781 0.000000 2.804263 2.839694 3.231487 0.979318 4.200134 4.722571 3.014487 3.380642 3.140133 2.439598 2.732281 3.934511 5.131158 5.363809 0.000000 2.947597 3.096620 3.545255 1.482658 4.134004 4.344326 2.245543 2.657068 3.381086 2.723150 2.233154 3.667206 4.998053 5.347227 0.964041 0.000000 3.520813 2.975352 4.436804 4.162087 2.963407 0.970785 2.990783 2.075738 2.888078 3.248687 3.078984 0.974028 2.925662 3.055135 4.515283 4.077510 0.000000 H11O6(1-) C1 1 C1 1 C1 1 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/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.2307,-.7147,-1.1908;.1322,-1.3387,.2894;.3838,-1.2718,-1.9553;1.9522,-.5108,-.5207;-1.3111,-.4348,-1.1784;-1.8843,.7084,.63;.6462,1.9689,-.4288;.0303,1.8533,.3085;.1597,-1.4966,1.2817;1.051,-1.1937,1.4809;.5118,1.1416,-.9282;-.8796,.1146,1.5863;-2.3109,-.3239,-1.0391;-2.5448,-1.1073,-.5382;2.7109,-.1842,.0053;2.4317,.7294,.1352;-1.4209,.9142,1.4579; 2.0284983 1.3224201 1.2592922 -18.96608 -18.96425 -18.96218 -18.96140 -18.95639 -18.92029 -0.86596 -0.85537 -0.84998 -0.84917 -0.84257 -0.77336 -0.37424 -0.37153 -0.36767 -0.36225 -0.36004 -0.28575 -0.25677 -0.25313 -0.24327 -0.24125 -0.22092 -0.16630 -0.16351 -0.16165 -0.15944 -0.15510 -0.12786 -0.12653 0.14425 0.18209 0.19344 0.20912 0.22218 0.24392 0.25195 0.25490 0.26035 0.28137 0.28965 0.30064 0.30819 0.31206 0.32389 0.33744 0.34081 0.34532 0.35036 0.35990 0.36559 0.38002 0.38316 0.38884 0.39327 0.40137 0.42126 0.45024 0.46074 0.48228 0.51970 0.53597 0.56850 0.57114 0.60740 0.65485 0.66755 0.67373 0.68054 0.68649 0.70514 0.72552 0.74901 0.76504 0.77835 0.80144 1.08554 1.09292 1.10034 1.11221 1.13086 1.13397 1.15176 1.16664 1.17218 1.18223 1.19540 1.19871 1.21008 1.22514 1.23528 1.24750 1.27548 1.31060 1.36966 1.39804 1.41071 1.44279 1.44779 1.46190 1.47191 1.48861 1.52135 1.52541 1.54887 1.56788 1.57027 1.60267 1.62919 1.66737 1.68011 1.68940 1.72046 1.74309 1.75858 1.76488 1.85933 1.87596 1.89508 1.93134 1.95368 1.97306 2.05808 2.19619 2.20131 2.22315 2.25802 2.33212 2.37579 2.42667 2.46018 2.55512 2.60333 2.64726 2.66348 2.70738 2.73860 2.78695 2.84020 2.86004 2.87922 2.89239 2.93203 2.97120 3.05383 3.21749 3.26536 3.27121 3.27634 3.28503 3.28603 3.28933 3.29242 3.29742 3.30824 3.33986 3.37693 3.41273 3.46650 3.49320 3.51732 3.54295 3.57273 3.81529 3.83413 3.87269 3.88187 3.94787 4.04608 4.06657 4.07163 4.08917 4.09726 4.13425 5.12634 5.14841 5.17388 5.17572 5.20435 5.24644 5.32249 5.50407 5.52919 5.53927 5.55367 5.59654 5.75257 5.80110 5.81425 5.84899 5.86536 5.88572 50.03438 50.04582 50.05000 50.06431 50.06947 50.16852 1-A. -0.4882 -1.9383 -0.2789 2.0182 -65.1196 -55.0660 -52.0627 3.4387 0.3338 3.9583 -7.7035 2.3501 5.3534 3.4387 0.3338 3.9583 -26.6487 -14.2473 -8.6904 -6.1033 -4.6206 10.3053 20.4610 -4.0713 -7.5785 7.4040 -891.8450 -437.5770 -335.2165 46.9220 -23.3777 -8.4670 36.3289 6.7651 4.7973 -167.4600 -206.7340 -131.4561 -6.4590 11.1752 3.2687 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/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.2447,.13,-1.4459;.8161,1.0911,-.472;-.4234,.1916,-2.3883;-1.2764,1.4542,-.6802;.7664,-1.0859,-1.2384;1.2608,-1.4428,.8822;-1.7203,-.8499,.7184;-.9268,-.978,1.2664;1.1858,1.5818,.3089;.4032,2.0815,.5836;-1.3293,-.6606,-.1637;1.1776,-.0224,1.4092;1.4613,-1.7929,-1.0041;2.2962,-1.3951,-1.2661;-1.7501,1.9854,.0022;-2.0518,1.2686,.5821;1.0587,-.9479,1.6992; 0.000000 1.731329 0.000000 0.961126 2.453042 0.000000 1.844990 2.133939 2.288923 0.000000 1.594927 2.308444 2.090379 3.307008 0.000000 3.187494 2.907202 4.025330 4.155793 2.206472 0.000000 2.796701 3.408461 3.523911 2.731646 3.173022 3.043879 0.000000 3.008166 3.215634 3.870085 3.134772 3.025220 2.269126 0.972838 0.000000 2.689516 0.993636 3.434657 2.656520 3.112303 3.079296 3.811314 3.454255 0.000000 2.889107 1.505216 3.617573 2.193572 3.672014 3.639368 3.622218 3.405185 0.968314 0.000000 1.856152 2.786750 2.548647 2.177562 2.393244 2.900719 0.983248 1.519156 3.402529 3.328496 0.000000 3.193388 2.215689 4.126677 3.545138 2.882634 1.517260 3.091908 2.315576 1.945243 2.389074 3.027504 0.000000 2.608309 3.002732 3.066934 4.259490 1.018664 1.928938 3.738850 3.394411 3.631521 4.318665 3.126664 3.006461 0.000000 2.968965 3.000399 3.342598 4.607081 1.561044 2.385299 4.513098 4.120086 3.546196 4.369393 3.859963 3.208236 0.961193 0.000000 2.793838 2.758620 3.269902 0.986049 4.159843 4.646708 2.924476 3.325271 2.979341 2.232466 2.684337 3.818665 5.059744 5.423005 0.000000 2.945332 3.060655 3.554614 1.493095 4.098801 4.291256 2.148624 2.604050 3.264172 2.586074 2.190925 3.574890 4.922509 5.423742 0.970108 0.000000 3.571029 2.988329 4.494673 4.109020 2.955278 0.976342 2.948633 2.032304 2.889301 3.294129 3.042261 0.977112 2.860729 3.244151 4.401476 3.979424 0.000000 H11O6(1-) C1 1 C1 1 C1 1 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/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.218,-.8812,-1.1748;.1898,-1.3183,.5002;.3628,-1.4393,-1.9437;1.9051,-.5462,-.5074;-1.3526,-.624,-1.0707;-1.8993,.7006,.6071;.6019,1.8472,-.6947;-.0299,1.8574,.0451;.3027,-1.2643,1.486;1.2135,-.9398,1.5368;.442,.9593,-1.0857;-.8116,.3263,1.5965;-2.3377,-.4564,-.8727;-2.6426,-1.2832,-.489;2.6332,-.1337,.0141;2.3457,.7924,-.0142;-1.3834,1.0778,1.3453; 2.0552661 1.3329384 1.2986079 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 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= 198 RedAO= T EigKep= 5.11D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 -1.92057112e-01 -7.62598978e-01 -1.09741857e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 -0.003630608 0.000700248 0.000543027 0.000258075 0.000543646 -0.000938445 -0.000841613 -0.000100401 -0.003194028 0.002395401 -0.002166931 -0.003262635 -0.000440501 0.000165259 -0.001513162 0.000854758 -0.003248784 -0.002621334 -0.003534202 0.001588889 0.001166655 0.003018866 -0.001492711 0.003020117 0.002142375 -0.002077874 0.002007690 -0.001950320 0.003862952 0.001112471 0.001417644 0.000656101 -0.004338831 0.001600777 0.003546502 -0.000493200 -0.000171969 -0.002971613 0.003396754 0.003463156 0.000735429 -0.001349950 0.000513541 0.003815243 0.000871635 -0.002766609 -0.002879787 0.003203532 -0.002328773 -0.000676167 0.002389704 0.004338831 0.002268284 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.299933601849 -458.299934254751 -0.000000652902 -458.299934253021 0.000000001730 -458.299934263888 -0.000000010867 -458.299934264263 -0.000000000374 -458.299934264270 -0.000000000007 -458.299934264283 -0.000000000013 -458.299934264 7 4.568450256840e+02 -1.685432009900e+03 4.749887528133e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 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) PT5745.400S Tue Jul 18 13:24:15 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.157981 0.400262 0.243074 0.369881 0.452190 0.327321 -0.681834 0.317170 -0.708691 0.271949 0.352337 0.364963 -0.703492 0.227993 -0.664424 0.289587 -0.700305 -1.00000 -18.96866 -18.96362 -18.96053 -18.95760 -18.95028 -18.91610 -0.86278 -0.85379 -0.84651 -0.84492 -0.83373 -0.76587 -0.37772 -0.36745 -0.36296 -0.35629 -0.35490 -0.28068 -0.25411 -0.25035 -0.24115 -0.23846 -0.21750 -0.16574 -0.16442 -0.15781 -0.15482 -0.14795 -0.12331 -0.12188 0.14540 0.18108 0.19594 0.21399 0.22348 0.24439 0.25248 0.25857 0.26307 0.28167 0.28898 0.30275 0.31576 0.32060 0.32691 0.33646 0.34373 0.35141 0.35417 0.36182 0.37131 0.38226 0.38821 0.39197 0.39734 0.40473 0.41929 0.43372 0.45533 0.47066 0.51418 0.53590 0.57127 0.57781 0.61186 0.64268 0.67007 0.67297 0.68162 0.69081 0.70355 0.72984 0.75227 0.76485 0.77713 0.80156 1.07527 1.08794 1.09536 1.11145 1.13142 1.14912 1.15707 1.16923 1.17933 1.18400 1.19118 1.20639 1.21379 1.22744 1.24000 1.26367 1.26893 1.32075 1.38207 1.39934 1.40396 1.42788 1.44366 1.46859 1.47342 1.49944 1.51811 1.54128 1.55213 1.56298 1.58901 1.61394 1.64252 1.66785 1.68380 1.70093 1.73830 1.75359 1.76307 1.77941 1.84237 1.89289 1.91212 1.93381 1.96562 1.98274 2.07162 2.18418 2.21057 2.22769 2.28278 2.33731 2.39182 2.43152 2.45333 2.55561 2.59230 2.66417 2.66771 2.71780 2.73138 2.78578 2.81632 2.85334 2.88207 2.89502 2.93682 2.96885 3.04331 3.21442 3.26128 3.26534 3.26888 3.27521 3.28536 3.28812 3.29822 3.30366 3.31544 3.33543 3.38391 3.40107 3.45406 3.48782 3.50609 3.52998 3.56158 3.82087 3.85325 3.85722 3.87213 3.93154 4.03754 4.06381 4.06759 4.08075 4.08977 4.12344 5.14936 5.15677 5.16722 5.18603 5.21133 5.24552 5.32590 5.50459 5.52846 5.53503 5.55856 5.59329 5.75776 5.76549 5.80491 5.82837 5.84711 5.87009 50.03053 50.04382 50.05404 50.06091 50.07368 50.17001 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.147863 0.368065 0.243362 0.366145 0.431922 0.362094 -0.695475 0.325514 -0.683601 0.289449 0.356468 0.353800 -0.710194 0.224603 -0.673890 0.299932 -0.710329 -1.00000 -3.39995779e-01 -8.87566898e-01 -1.56882210e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8642 -2.2560 -0.3988 2.4485 -63.0232 -53.2075 -52.8613 4.6049 0.6101 4.3139 -6.6592 3.1565 3.5027 4.6049 0.6101 4.3139 -26.6817 -16.7188 -10.4431 -5.8909 -7.0931 8.1715 15.3913 -4.2149 -5.8859 9.2489 -853.9346 -399.9182 -346.1136 46.5026 -19.8263 3.9120 33.0863 6.7621 15.0469 -158.3261 -196.5493 -137.8280 -8.3944 13.3232 4.6107 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -458.2999343 2.608E-9 2.417E-5 -0.5712594,-5.2239512,5.7952107,2.1212792,-1.8816718,1.4047908 C01 [X(H11O6)] 0.6298612 0.1645325 -0.710062 -0.000002277 -0.000071868 0.000025370 0.000024252 0.000048069 0.000002547 0.000016087 0.000028216 -0.000003196 -0.000006225 -0.000003101 -0.000013154 -0.000041589 0.000053669 -0.000016643 -0.000025640 -0.000016580 0.000002152 0.000005571 0.000012346 0.000004832 0.000016682 -0.000013906 0.000002785 -0.000023231 -0.000049908 -0.000007132 0.000005861 0.000012305 -0.000015243 -0.000017926 -0.000005186 -0.000001912 0.000005979 0.000013545 0.000059356 0.000033936 -0.000031301 0.000020257 -0.000004169 0.000002857 -0.000012662 0.000001496 0.000001968 0.000003526 -0.000000122 0.000001567 -0.000000898 0.000011313 0.000017308 -0.000049985 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.2447,.13,-1.4459;.8161,1.0911,-.472;-.4234,.1916,-2.3883;-1.2764,1.4542,-.6802;.7664,-1.0859,-1.2384;1.2608,-1.4428,.8822;-1.7203,-.8499,.7184;-.9268,-.978,1.2664;1.1858,1.5818,.3089;.4032,2.0815,.5836;-1.3293,-.6606,-.1637;1.1776,-.0224,1.4092;1.4613,-1.7929,-1.0041;2.2962,-1.3951,-1.2661;-1.7501,1.9854,.0022;-2.0518,1.2686,.5821;1.0587,-.9479,1.6992; Gaussian 16 GINC-BELVIS6 LAMSABHI Optimization acidity/ CONF13 gas EM64L-G16RevC.01 45 C1[X(H11O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.2447,.13,-1.4459;.8161,1.0911,-.472;-.4234,.1916,-2.3883;-1.2764,1.4542,-.6802;.7664,-1.0859,-1.2384;1.2608,-1.4428,.8822;-1.7203,-.8499,.7184;-.9268,-.978,1.2664;1.1858,1.5818,.3089;.4032,2.0815,.5836;-1.3293,-.6606,-.1637;1.1776,-.0224,1.4092;1.4613,-1.7929,-1.0041;2.2962,-1.3951,-1.2661;-1.7501,1.9854,.0022;-2.0518,1.2686,.5821;1.0587,-.9479,1.6992; Optimization acidity/ CONF13 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity/gas/CONF13/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 1 1 2 4 5 6 6 7 7 8 9 9 12 13 15 2 3 4 5 11 9 15 13 13 17 8 11 17 10 12 17 14 16 1.7313 0.9611 1.845 1.5949 1.8562 0.9936 0.986 1.0187 1.9289 0.9763 0.9728 0.9832 2.0323 0.9683 1.9452 0.9771 0.9612 0.9701 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 2 3 3 3 4 4 5 1 13 8 7 2 2 10 1 9 5 5 6 4 6 6 8 1 1 1 1 1 1 1 1 1 1 4 6 7 8 9 9 9 11 12 13 13 13 15 17 17 17 3 4 5 11 4 5 11 5 11 11 15 17 11 17 10 12 12 7 17 6 14 14 16 8 12 12 129.0386 73.1879 87.7961 101.8805 104.8914 107.1127 126.5844 147.9549 72.0791 87.4689 160.4738 158.7174 101.9049 156.1936 100.199 92.0457 105.174 159.0784 161.7075 91.6045 104.0466 106.3676 99.5051 90.9447 101.92 93.9977 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 1 1 1 1 2 5 2 5 9 13 9 13 6 8 6 8 -1 -1 -2 -2 173.0678 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.5664 197.9882 186.8453 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 3 3 4 4 5 5 11 11 2 3 5 11 2 2 3 3 4 4 11 11 2 3 4 5 1 17 17 13 13 11 8 7 7 2 10 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 6 6 6 6 7 7 8 8 9 9 12 12 9 9 9 9 9 9 9 9 4 4 4 4 13 13 13 13 13 13 13 13 11 11 11 11 15 13 13 17 17 8 11 17 17 12 12 17 17 10 12 10 12 10 12 10 12 15 15 15 15 6 14 6 14 6 14 6 14 7 7 7 7 16 5 14 8 12 17 1 6 12 17 17 6 8 95.7467 -159.1801 5.4866 110.5599 -150.4345 -45.3613 -63.031 42.0423 -67.702 165.3934 -11.6478 41.1874 53.6389 -52.6701 -176.5699 77.121 3.4453 -102.8637 -48.5513 -154.8603 7.5859 -155.6903 -60.1627 94.7982 -36.8138 -25.8091 79.3374 69.8992 -24.3872 9.9407 -50.1011 -51.5674 50.4513 -0.1577 100.9858 34.7689 -57.0445 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00045 0.00061 0.00067 0.00096 0.00130 0.00201 0.00345 0.00375 0.00409 0.00468 0.00546 0.00603 0.00653 0.00888 0.01154 0.01211 0.01396 0.01414 0.01643 0.01816 0.01911 0.02329 0.02481 0.02712 0.03156 0.03309 0.04538 0.06611 0.07008 0.07883 0.08731 0.09409 0.10829 0.16877 0.34780 0.41066 0.42225 0.45377 0.45741 0.45889 0.47230 0.50860 0.51257 0.53670 0.53967 Angle between quadratic step and forces= 59.95 degrees. 1 2 3 0.00099178 0.00000125 0.00000000 0.00000335 0.00000061 0.00000061 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 3.27174 1.81626 3.48653 3.01397 3.50762 1.87770 1.86336 1.92500 3.64516 1.84502 1.83840 1.85807 3.84050 1.82985 3.67598 1.84647 1.81639 1.83324 2.25215 1.27737 1.53233 1.77815 1.83070 1.86947 2.20931 2.58230 1.25802 1.52662 2.80080 2.77014 1.77858 2.72609 1.74880 1.60650 1.83563 2.77644 2.82233 1.59880 1.81596 1.85646 1.73669 1.58728 1.77884 1.64057 3.02060 3.08166 3.45555 3.26107 1.67109 -2.77822 0.09576 1.92963 -2.62558 -0.79170 -1.10010 0.73378 -1.18162 2.88666 -0.20329 0.71886 0.93618 -0.91927 -3.08173 1.34602 0.06013 -1.79531 -0.84738 -2.70282 0.13240 -2.71731 -1.05004 1.65454 -0.64252 -0.45045 1.38470 1.21997 -0.42564 0.17350 -0.87443 -0.90002 0.88054 -0.00275 1.76254 0.60683 -0.99561 0.00002 0.00000 -0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00004 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00003 0.00001 -0.00001 -0.00004 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00113 0.00002 -0.00063 -0.00249 0.00224 -0.00011 0.00005 0.00052 -0.00195 0.00008 0.00009 -0.00018 -0.00229 -0.00001 0.00123 -0.00010 -0.00000 -0.00002 -0.00274 0.00013 0.00022 0.00001 -0.00081 0.00049 0.00238 0.00039 -0.00024 0.00040 0.00052 0.00186 0.00002 0.00109 -0.00006 0.00029 0.00118 -0.00157 -0.00231 -0.00011 0.00005 0.00139 0.00003 -0.00019 0.00038 0.00062 0.00012 -0.00035 0.00021 -0.00021 -0.00121 -0.00001 -0.00116 0.00003 -0.00134 -0.00015 -0.00092 0.00028 0.00167 0.00439 0.00191 0.00173 -0.00043 -0.00182 -0.00320 -0.00458 -0.00078 -0.00217 -0.00040 -0.00179 -0.00232 -0.00057 -0.00238 -0.00202 -0.00077 0.00110 0.00127 -0.00092 -0.00152 0.00190 0.00143 0.00036 0.00075 0.00076 0.00088 -0.00148 -0.00144 0.00113 0.00002 -0.00063 -0.00249 0.00224 -0.00011 0.00005 0.00052 -0.00195 0.00008 0.00009 -0.00018 -0.00229 -0.00001 0.00123 -0.00010 -0.00000 -0.00002 -0.00274 0.00013 0.00022 0.00001 -0.00081 0.00049 0.00238 0.00039 -0.00024 0.00040 0.00052 0.00186 0.00002 0.00109 -0.00006 0.00029 0.00118 -0.00157 -0.00231 -0.00011 0.00005 0.00139 0.00003 -0.00019 0.00039 0.00062 0.00012 -0.00035 0.00021 -0.00020 -0.00120 -0.00001 -0.00116 0.00003 -0.00134 -0.00015 -0.00092 0.00027 0.00167 0.00439 0.00191 0.00173 -0.00043 -0.00182 -0.00320 -0.00458 -0.00078 -0.00217 -0.00040 -0.00179 -0.00232 -0.00057 -0.00238 -0.00202 -0.00077 0.00110 0.00127 -0.00092 -0.00152 0.00189 0.00144 0.00036 0.00075 0.00076 0.00088 -0.00148 -0.00144 3.27287 1.81628 3.48590 3.01148 3.50986 1.87759 1.86341 1.92552 3.64322 1.84510 1.83849 1.85789 3.83821 1.82984 3.67720 1.84638 1.81639 1.83322 2.24941 1.27750 1.53255 1.77816 1.82989 1.86996 2.21169 2.58269 1.25778 1.52702 2.80132 2.77200 1.77859 2.72719 1.74874 1.60679 1.83682 2.77487 2.82002 1.59869 1.81600 1.85785 1.73673 1.58709 1.77922 1.64118 3.02072 3.08131 3.45576 3.26086 1.66989 -2.77823 0.09460 1.92967 -2.62692 -0.79185 -1.10101 0.73405 -1.17995 2.89105 -0.20138 0.72059 0.93574 -0.92108 -3.08493 1.34143 0.05935 -1.79748 -0.84778 -2.70461 0.13008 -2.71788 -1.05241 1.65252 -0.64329 -0.44935 1.38597 1.21905 -0.42716 0.17539 -0.87299 -0.89966 0.88129 -0.00200 1.76341 0.60536 -0.99705 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000010 0.003656 0.000992 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.053429e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 295.3143983812 17 17 17 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) -0.0161012427 0.000000 1.731329 0.000000 0.961126 2.453042 0.000000 1.844990 2.133939 2.288923 0.000000 1.594927 2.308444 2.090379 3.307008 0.000000 3.187494 2.907202 4.025330 4.155793 2.206472 0.000000 2.796701 3.408461 3.523911 2.731646 3.173022 3.043879 0.000000 3.008166 3.215634 3.870085 3.134772 3.025220 2.269126 0.972838 0.000000 2.689516 0.993636 3.434657 2.656520 3.112303 3.079296 3.811314 3.454255 0.000000 2.889107 1.505216 3.617573 2.193572 3.672014 3.639368 3.622218 3.405185 0.968314 0.000000 1.856152 2.786750 2.548647 2.177562 2.393244 2.900719 0.983248 1.519156 3.402529 3.328496 0.000000 3.193388 2.215689 4.126677 3.545138 2.882634 1.517260 3.091908 2.315576 1.945243 2.389074 3.027504 0.000000 2.608309 3.002732 3.066934 4.259490 1.018664 1.928938 3.738850 3.394411 3.631521 4.318665 3.126664 3.006461 0.000000 2.968965 3.000399 3.342598 4.607081 1.561044 2.385299 4.513098 4.120086 3.546196 4.369393 3.859963 3.208236 0.961193 0.000000 2.793838 2.758620 3.269902 0.986049 4.159843 4.646708 2.924476 3.325271 2.979341 2.232466 2.684337 3.818665 5.059744 5.423005 0.000000 2.945332 3.060655 3.554614 1.493095 4.098801 4.291256 2.148624 2.604050 3.264172 2.586074 2.190925 3.574890 4.922509 5.423742 0.970108 0.000000 3.571029 2.988329 4.494673 4.109020 2.955278 0.976342 2.948633 2.032304 2.889301 3.294129 3.042261 0.977112 2.860729 3.244151 4.401476 3.979424 0.000000 H11O6(1-) C1 1 C1 1 C1 1 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/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.218,-.8812,-1.1748;.1898,-1.3183,.5002;.3628,-1.4393,-1.9437;1.9051,-.5462,-.5074;-1.3526,-.624,-1.0707;-1.8993,.7006,.6071;.6019,1.8472,-.6947;-.0299,1.8574,.0451;.3027,-1.2643,1.486;1.2135,-.9398,1.5368;.442,.9593,-1.0857;-.8116,.3263,1.5965;-2.3377,-.4564,-.8727;-2.6426,-1.2832,-.489;2.6332,-.1337,.0141;2.3457,.7924,-.0142;-1.3834,1.0778,1.3453; 2.0552661 1.3329384 1.2986079 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= 198 RedAO= T EigKep= 5.11D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.299934264286 -458.299934264 1 4.568450298163e+02 -1.685432006349e+03 4.749887451298e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 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= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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. 5158 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=202343763. 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= 19701 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 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 9.33D-15 1.85D-09 XBig12= 3.42D+01 1.79D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 9.33D-15 1.85D-09 XBig12= 2.17D+00 2.57D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 1.94D-02 1.41D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 7.02D-05 1.21D-03. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 1.11D-07 3.99D-05. 34 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 1.09D-10 1.53D-06. 4 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 7.62D-14 5.87D-08. 1 vectors produced by pass 7 Test12= 9.33D-15 1.85D-09 XBig12= 9.09D-17 2.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 294 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 58.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 62.750 0.524 56.000 -0.069 0.704 56.267 70.797 0.824 67.702 0.194 1.618 67.647 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2272.700S Tue Jul 18 13:29:10 2023 -18.96866 -18.96362 -18.96053 -18.95760 -18.95028 -18.91611 -0.86278 -0.85379 -0.84651 -0.84492 -0.83373 -0.76587 -0.37772 -0.36745 -0.36296 -0.35629 -0.35490 -0.28068 -0.25411 -0.25035 -0.24115 -0.23846 -0.21750 -0.16574 -0.16442 -0.15781 -0.15482 -0.14795 -0.12331 -0.12188 0.14540 0.18108 0.19594 0.21399 0.22348 0.24439 0.25248 0.25857 0.26307 0.28167 0.28898 0.30275 0.31576 0.32060 0.32691 0.33646 0.34373 0.35141 0.35417 0.36182 0.37131 0.38226 0.38821 0.39197 0.39734 0.40473 0.41929 0.43372 0.45533 0.47066 0.51418 0.53590 0.57127 0.57781 0.61186 0.64268 0.67007 0.67297 0.68162 0.69081 0.70355 0.72984 0.75227 0.76485 0.77713 0.80156 1.07527 1.08794 1.09536 1.11145 1.13142 1.14912 1.15707 1.16923 1.17933 1.18400 1.19118 1.20639 1.21379 1.22744 1.24000 1.26367 1.26893 1.32075 1.38207 1.39934 1.40396 1.42788 1.44366 1.46859 1.47342 1.49944 1.51811 1.54128 1.55213 1.56298 1.58901 1.61394 1.64252 1.66785 1.68380 1.70093 1.73830 1.75359 1.76307 1.77941 1.84237 1.89289 1.91212 1.93381 1.96562 1.98274 2.07162 2.18418 2.21057 2.22769 2.28278 2.33731 2.39182 2.43152 2.45333 2.55561 2.59230 2.66417 2.66771 2.71780 2.73138 2.78578 2.81632 2.85334 2.88207 2.89502 2.93682 2.96885 3.04331 3.21442 3.26128 3.26534 3.26888 3.27521 3.28536 3.28812 3.29822 3.30366 3.31544 3.33543 3.38391 3.40107 3.45406 3.48782 3.50609 3.52998 3.56158 3.82087 3.85325 3.85722 3.87213 3.93154 4.03754 4.06381 4.06759 4.08075 4.08977 4.12344 5.14936 5.15677 5.16722 5.18603 5.21133 5.24552 5.32590 5.50459 5.52846 5.53503 5.55856 5.59329 5.75776 5.76549 5.80491 5.82837 5.84711 5.87009 50.03053 50.04382 50.05404 50.06091 50.07368 50.17001 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.147863 0.368065 0.243362 0.366145 0.431922 0.362094 -0.695475 0.325514 -0.683601 0.289449 0.356468 0.353800 -0.710194 0.224603 -0.673890 0.299932 -0.710329 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.904501 -0.013493 -0.026087 -0.053669 -0.007813 0.005564 -1.00000 -3.39995828e-01 -8.87567228e-01 -1.56882221e-01 6.27497631e+01 5.24156745e-01 5.60000426e+01 -6.93856594e-02 7.03856017e-01 5.62668961e+01 -4.1825 0.0008 0.0011 0.0012 4.7002 5.7147 64.9069 67.3981 107.8519 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 64.9066 67.3981 107.8518 116.3231 118.7535 137.3959 161.9933 192.2480 217.2097 231.5199 285.9122 306.9098 318.3011 376.8164 452.7405 465.2193 509.3578 531.3938 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0.000005870 0.000012301 -0.000015246 -0.000017921 -0.000005180 -0.000001918 0.000005977 0.000013579 0.000059345 0.000033933 -0.000031280 0.000020253 -0.000004180 0.000002853 -0.000012659 0.000001494 0.000001979 0.000003521 -0.000000124 0.000001556 -0.000000888 0.000011311 0.000017304 -0.000049933 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.2447,.13,-1.4459;.8161,1.0911,-.472;-.4234,.1916,-2.3883;-1.2764,1.4542,-.6802;.7664,-1.0859,-1.2384;1.2608,-1.4428,.8822;-1.7203,-.8499,.7184;-.9268,-.978,1.2664;1.1858,1.5818,.3089;.4032,2.0815,.5836;-1.3293,-.6606,-.1637;1.1776,-.0224,1.4092;1.4613,-1.7929,-1.0041;2.2962,-1.3951,-1.2661;-1.7501,1.9854,.0022;-2.0518,1.2686,.5821;1.0587,-.9479,1.6992; Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(H11O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.2447,.13,-1.4459;.8161,1.0911,-.472;-.4234,.1916,-2.3883;-1.2764,1.4542,-.6802;.7664,-1.0859,-1.2384;1.2608,-1.4428,.8822;-1.7203,-.8499,.7184;-.9268,-.978,1.2664;1.1858,1.5818,.3089;.4032,2.0815,.5836;-1.3293,-.6606,-.1637;1.1776,-.0224,1.4092;1.4613,-1.7929,-1.0041;2.2962,-1.3951,-1.2661;-1.7501,1.9854,.0022;-2.0518,1.2686,.5821;1.0587,-.9479,1.6992; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #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 acidity/ CONF13 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 295.3143983812 17 17 17 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) -0.0161012427 0.000000 1.731329 0.000000 0.961126 2.453042 0.000000 1.844990 2.133939 2.288923 0.000000 1.594927 2.308444 2.090379 3.307008 0.000000 3.187494 2.907202 4.025330 4.155793 2.206472 0.000000 2.796701 3.408461 3.523911 2.731646 3.173022 3.043879 0.000000 3.008166 3.215634 3.870085 3.134772 3.025220 2.269126 0.972838 0.000000 2.689516 0.993636 3.434657 2.656520 3.112303 3.079296 3.811314 3.454255 0.000000 2.889107 1.505216 3.617573 2.193572 3.672014 3.639368 3.622218 3.405185 0.968314 0.000000 1.856152 2.786750 2.548647 2.177562 2.393244 2.900719 0.983248 1.519156 3.402529 3.328496 0.000000 3.193388 2.215689 4.126677 3.545138 2.882634 1.517260 3.091908 2.315576 1.945243 2.389074 3.027504 0.000000 2.608309 3.002732 3.066934 4.259490 1.018664 1.928938 3.738850 3.394411 3.631521 4.318665 3.126664 3.006461 0.000000 2.968965 3.000399 3.342598 4.607081 1.561044 2.385299 4.513098 4.120086 3.546196 4.369393 3.859963 3.208236 0.961193 0.000000 2.793838 2.758620 3.269902 0.986049 4.159843 4.646708 2.924476 3.325271 2.979341 2.232466 2.684337 3.818665 5.059744 5.423005 0.000000 2.945332 3.060655 3.554614 1.493095 4.098801 4.291256 2.148624 2.604050 3.264172 2.586074 2.190925 3.574890 4.922509 5.423742 0.970108 0.000000 3.571029 2.988329 4.494673 4.109020 2.955278 0.976342 2.948633 2.032304 2.889301 3.294129 3.042261 0.977112 2.860729 3.244151 4.401476 3.979424 0.000000 H11O6(1-) C1 1 C1 1 C1 1 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/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.218,-.8812,-1.1748;.1898,-1.3183,.5002;.3628,-1.4393,-1.9437;1.9051,-.5462,-.5074;-1.3526,-.624,-1.0707;-1.8993,.7006,.6071;.6019,1.8472,-.6947;-.0299,1.8574,.0451;.3027,-1.2643,1.486;1.2135,-.9398,1.5368;.442,.9593,-1.0857;-.8116,.3263,1.5965;-2.3377,-.4564,-.8727;-2.6426,-1.2832,-.489;2.6332,-.1337,.0141;2.3457,.7924,-.0142;-1.3834,1.0778,1.3453; 2.0552661 1.3329384 1.2986079 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= 198 RedAO= T EigKep= 5.11D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.299934264284 -458.299934264 1 4.568450231925e+02 -1.685432004078e+03 4.749887494826e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 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. PT37.900S Tue Jul 18 13:29:15 2023 -18.96866 -18.96362 -18.96053 -18.95760 -18.95028 -18.91610 -0.86278 -0.85379 -0.84651 -0.84492 -0.83373 -0.76587 -0.37772 -0.36745 -0.36296 -0.35629 -0.35490 -0.28068 -0.25411 -0.25035 -0.24115 -0.23846 -0.21750 -0.16574 -0.16442 -0.15781 -0.15482 -0.14795 -0.12331 -0.12188 0.14540 0.18108 0.19594 0.21399 0.22348 0.24439 0.25248 0.25857 0.26307 0.28167 0.28898 0.30275 0.31576 0.32060 0.32691 0.33646 0.34373 0.35141 0.35417 0.36182 0.37131 0.38226 0.38821 0.39197 0.39734 0.40473 0.41929 0.43372 0.45533 0.47066 0.51418 0.53590 0.57127 0.57781 0.61186 0.64268 0.67007 0.67297 0.68162 0.69081 0.70355 0.72984 0.75227 0.76485 0.77713 0.80156 1.07527 1.08794 1.09536 1.11145 1.13142 1.14912 1.15707 1.16923 1.17933 1.18400 1.19118 1.20639 1.21379 1.22744 1.24000 1.26367 1.26893 1.32075 1.38207 1.39934 1.40396 1.42788 1.44366 1.46859 1.47342 1.49944 1.51811 1.54128 1.55213 1.56298 1.58901 1.61394 1.64252 1.66785 1.68380 1.70093 1.73830 1.75359 1.76307 1.77941 1.84237 1.89289 1.91212 1.93381 1.96562 1.98274 2.07162 2.18418 2.21057 2.22769 2.28278 2.33731 2.39182 2.43152 2.45333 2.55561 2.59230 2.66417 2.66771 2.71780 2.73138 2.78578 2.81632 2.85334 2.88207 2.89502 2.93682 2.96885 3.04331 3.21442 3.26128 3.26534 3.26888 3.27521 3.28536 3.28812 3.29822 3.30366 3.31544 3.33543 3.38391 3.40107 3.45406 3.48782 3.50609 3.52998 3.56158 3.82087 3.85325 3.85722 3.87213 3.93154 4.03754 4.06381 4.06759 4.08075 4.08977 4.12344 5.14936 5.15677 5.16722 5.18603 5.21133 5.24552 5.32590 5.50459 5.52846 5.53503 5.55856 5.59329 5.75776 5.76549 5.80491 5.82837 5.84711 5.87009 50.03053 50.04382 50.05404 50.06091 50.07368 50.17001 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.147863 0.368065 0.243362 0.366145 0.431922 0.362094 -0.695475 0.325514 -0.683601 0.289449 0.356468 0.353800 -0.710194 0.224603 -0.673890 0.299932 -0.710329 -1.00000 -0.8642 -2.2560 -0.3988 2.4485 -63.0232 -53.2075 -52.8613 4.6049 0.6101 4.3139 -6.6592 3.1565 3.5027 4.6049 0.6101 4.3139 -26.6817 -16.7188 -10.4431 -5.8909 -7.0931 8.1715 15.3913 -4.2149 -5.8859 9.2489 -853.9346 -399.9183 -346.1137 46.5026 -19.8263 3.9120 33.0863 6.7621 15.0469 -158.3261 -196.5493 -137.8280 -8.3944 13.3232 4.6107 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 acidity/ CONF13 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.2999343 RMSD=2.415e-09 Dipole=0.6298612,0.1645326,-0.7100618 Quadrupole=-0.5712596,-5.2239516,5.7952112,2.1212792,-1.8816715,1.4047902 PG=C01 [X(H11O6)] 0 -0.2447414542 0.1299839309 -1.4459067449 0 0.8160980416 1.0910510523 -0.4720119227 0 -0.4233662702 0.1915688825 -2.3882775661 0 -1.2763826994 1.4541711033 -0.6802475563 0 0.7663644751 -1.0859043874 -1.2383693695 0 1.260775417 -1.4427708201 0.882178057 0 -1.7203076491 -0.8498883555 0.7183698446 0 -0.9267573575 -0.9779670754 1.2663548695 0 1.1858117316 1.5817619725 0.3089025976 0 0.4032078377 2.0814884163 0.5835591167 0 -1.3292975132 -0.6605755809 -0.1637007317 0 1.1776169453 -0.0224002339 1.4091598947 0 1.4613487418 -1.7928600788 -1.0040905965 0 2.296227833 -1.3951090132 -1.2661272622 0 -1.7500852616 1.9853811887 0.002185311 0 -2.051796557 1.2686359251 0.5821475735 0 1.0586954411 -0.9478720478 1.699173564 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(H11O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.2447,.13,-1.4459;.8161,1.0911,-.472;-.4234,.1916,-2.3883;-1.2764,1.4542,-.6802;.7664,-1.0859,-1.2384;1.2608,-1.4428,.8822;-1.7203,-.8499,.7184;-.9268,-.978,1.2664;1.1858,1.5818,.3089;.4032,2.0815,.5836;-1.3293,-.6606,-.1637;1.1776,-.0224,1.4092;1.4613,-1.7929,-1.0041;2.2962,-1.3951,-1.2661;-1.7501,1.9854,.0022;-2.0518,1.2686,.5821;1.0587,-.9479,1.6992; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #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 acidity/ CONF13 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 295.3143983812 17 17 17 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) -0.0161012427 0.000000 1.731329 0.000000 0.961126 2.453042 0.000000 1.844990 2.133939 2.288923 0.000000 1.594927 2.308444 2.090379 3.307008 0.000000 3.187494 2.907202 4.025330 4.155793 2.206472 0.000000 2.796701 3.408461 3.523911 2.731646 3.173022 3.043879 0.000000 3.008166 3.215634 3.870085 3.134772 3.025220 2.269126 0.972838 0.000000 2.689516 0.993636 3.434657 2.656520 3.112303 3.079296 3.811314 3.454255 0.000000 2.889107 1.505216 3.617573 2.193572 3.672014 3.639368 3.622218 3.405185 0.968314 0.000000 1.856152 2.786750 2.548647 2.177562 2.393244 2.900719 0.983248 1.519156 3.402529 3.328496 0.000000 3.193388 2.215689 4.126677 3.545138 2.882634 1.517260 3.091908 2.315576 1.945243 2.389074 3.027504 0.000000 2.608309 3.002732 3.066934 4.259490 1.018664 1.928938 3.738850 3.394411 3.631521 4.318665 3.126664 3.006461 0.000000 2.968965 3.000399 3.342598 4.607081 1.561044 2.385299 4.513098 4.120086 3.546196 4.369393 3.859963 3.208236 0.961193 0.000000 2.793838 2.758620 3.269902 0.986049 4.159843 4.646708 2.924476 3.325271 2.979341 2.232466 2.684337 3.818665 5.059744 5.423005 0.000000 2.945332 3.060655 3.554614 1.493095 4.098801 4.291256 2.148624 2.604050 3.264172 2.586074 2.190925 3.574890 4.922509 5.423742 0.970108 0.000000 3.571029 2.988329 4.494673 4.109020 2.955278 0.976342 2.948633 2.032304 2.889301 3.294129 3.042261 0.977112 2.860729 3.244151 4.401476 3.979424 0.000000 H11O6(1-) C1 1 C1 1 C1 1 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/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.218,-.8812,-1.1748;.1898,-1.3183,.5002;.3628,-1.4393,-1.9437;1.9051,-.5462,-.5074;-1.3526,-.624,-1.0707;-1.8993,.7006,.6071;.6019,1.8472,-.6947;-.0299,1.8574,.0451;.3027,-1.2643,1.486;1.2135,-.9398,1.5368;.442,.9593,-1.0857;-.8116,.3263,1.5965;-2.3377,-.4564,-.8727;-2.6426,-1.2832,-.489;2.6332,-.1337,.0141;2.3457,.7924,-.0142;-1.3834,1.0778,1.3453; 2.0552661 1.3329384 1.2986079 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= 198 RedAO= T EigKep= 5.11D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.299934264284 -458.299934264 1 4.568450231925e+02 -1.685432004078e+03 4.749887494826e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 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. PT429.600S Tue Jul 18 13:30:18 2023 -18.96866 -18.96362 -18.96053 -18.95760 -18.95028 -18.91610 -0.86278 -0.85379 -0.84651 -0.84492 -0.83373 -0.76587 -0.37772 -0.36745 -0.36296 -0.35629 -0.35490 -0.28068 -0.25411 -0.25035 -0.24115 -0.23846 -0.21750 -0.16574 -0.16442 -0.15781 -0.15482 -0.14795 -0.12331 -0.12188 0.14540 0.18108 0.19594 0.21399 0.22348 0.24439 0.25248 0.25857 0.26307 0.28167 0.28898 0.30275 0.31576 0.32060 0.32691 0.33646 0.34373 0.35141 0.35417 0.36182 0.37131 0.38226 0.38821 0.39197 0.39734 0.40473 0.41929 0.43372 0.45533 0.47066 0.51418 0.53590 0.57127 0.57781 0.61186 0.64268 0.67007 0.67297 0.68162 0.69081 0.70355 0.72984 0.75227 0.76485 0.77713 0.80156 1.07527 1.08794 1.09536 1.11145 1.13142 1.14912 1.15707 1.16923 1.17933 1.18400 1.19118 1.20639 1.21379 1.22744 1.24000 1.26367 1.26893 1.32075 1.38207 1.39934 1.40396 1.42788 1.44366 1.46859 1.47342 1.49944 1.51811 1.54128 1.55213 1.56298 1.58901 1.61394 1.64252 1.66785 1.68380 1.70093 1.73830 1.75359 1.76307 1.77941 1.84237 1.89289 1.91212 1.93381 1.96562 1.98274 2.07162 2.18418 2.21057 2.22769 2.28278 2.33731 2.39182 2.43152 2.45333 2.55561 2.59230 2.66417 2.66771 2.71780 2.73138 2.78578 2.81632 2.85334 2.88207 2.89502 2.93682 2.96885 3.04331 3.21442 3.26128 3.26534 3.26888 3.27521 3.28536 3.28812 3.29822 3.30366 3.31544 3.33543 3.38391 3.40107 3.45406 3.48782 3.50609 3.52998 3.56158 3.82087 3.85325 3.85722 3.87213 3.93154 4.03754 4.06381 4.06759 4.08075 4.08977 4.12344 5.14936 5.15677 5.16722 5.18603 5.21133 5.24552 5.32590 5.50459 5.52846 5.53503 5.55856 5.59329 5.75776 5.76549 5.80491 5.82837 5.84711 5.87009 50.03053 50.04382 50.05404 50.06091 50.07368 50.17001 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.147863 0.368065 0.243362 0.366145 0.431922 0.362094 -0.695475 0.325514 -0.683601 0.289449 0.356468 0.353800 -0.710194 0.224603 -0.673890 0.299932 -0.710329 -1.00000 -0.8642 -2.2560 -0.3988 2.4485 -63.0232 -53.2075 -52.8613 4.6049 0.6101 4.3139 -6.6592 3.1565 3.5027 4.6049 0.6101 4.3139 -26.6817 -16.7188 -10.4431 -5.8909 -7.0931 8.1715 15.3913 -4.2149 -5.8859 9.2489 -853.9346 -399.9183 -346.1137 46.5026 -19.8263 3.9120 33.0863 6.7621 15.0469 -158.3261 -196.5493 -137.8280 -8.3944 13.3232 4.6107 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 acidity/ CONF13 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.2999343 RMSD=2.415e-09 Dipole=0.6298612,0.1645326,-0.7100618 Quadrupole=-0.5712596,-5.2239516,5.7952112,2.1212792,-1.8816715,1.4047902 PG=C01 [X(H11O6)] 0 -0.2447414542 0.1299839309 -1.4459067449 0 0.8160980416 1.0910510523 -0.4720119227 0 -0.4233662702 0.1915688825 -2.3882775661 0 -1.2763826994 1.4541711033 -0.6802475563 0 0.7663644751 -1.0859043874 -1.2383693695 0 1.260775417 -1.4427708201 0.882178057 0 -1.7203076491 -0.8498883555 0.7183698446 0 -0.9267573575 -0.9779670754 1.2663548695 0 1.1858117316 1.5817619725 0.3089025976 0 0.4032078377 2.0814884163 0.5835591167 0 -1.3292975132 -0.6605755809 -0.1637007317 0 1.1776169453 -0.0224002339 1.4091598947 0 1.4613487418 -1.7928600788 -1.0040905965 0 2.296227833 -1.3951090132 -1.2661272622 0 -1.7500852616 1.9853811887 0.002185311 0 -2.051796557 1.2686359251 0.5821475735 0 1.0586954411 -0.9478720478 1.699173564 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(H11O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.2447,.13,-1.4459;.8161,1.0911,-.472;-.4234,.1916,-2.3883;-1.2764,1.4542,-.6802;.7664,-1.0859,-1.2384;1.2608,-1.4428,.8822;-1.7203,-.8499,.7184;-.9268,-.978,1.2664;1.1858,1.5818,.3089;.4032,2.0815,.5836;-1.3293,-.6606,-.1637;1.1776,-.0224,1.4092;1.4613,-1.7929,-1.0041;2.2962,-1.3951,-1.2661;-1.7501,1.9854,.0022;-2.0518,1.2686,.5821;1.0587,-.9479,1.6992; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #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 acidity/ CONF13 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 369 A 333 A 333 469 369 30 30 295.3143983812 17 17 17 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) -0.0161012427 0.000000 1.731329 0.000000 0.961126 2.453042 0.000000 1.844990 2.133939 2.288923 0.000000 1.594927 2.308444 2.090379 3.307008 0.000000 3.187494 2.907202 4.025330 4.155793 2.206472 0.000000 2.796701 3.408461 3.523911 2.731646 3.173022 3.043879 0.000000 3.008166 3.215634 3.870085 3.134772 3.025220 2.269126 0.972838 0.000000 2.689516 0.993636 3.434657 2.656520 3.112303 3.079296 3.811314 3.454255 0.000000 2.889107 1.505216 3.617573 2.193572 3.672014 3.639368 3.622218 3.405185 0.968314 0.000000 1.856152 2.786750 2.548647 2.177562 2.393244 2.900719 0.983248 1.519156 3.402529 3.328496 0.000000 3.193388 2.215689 4.126677 3.545138 2.882634 1.517260 3.091908 2.315576 1.945243 2.389074 3.027504 0.000000 2.608309 3.002732 3.066934 4.259490 1.018664 1.928938 3.738850 3.394411 3.631521 4.318665 3.126664 3.006461 0.000000 2.968965 3.000399 3.342598 4.607081 1.561044 2.385299 4.513098 4.120086 3.546196 4.369393 3.859963 3.208236 0.961193 0.000000 2.793838 2.758620 3.269902 0.986049 4.159843 4.646708 2.924476 3.325271 2.979341 2.232466 2.684337 3.818665 5.059744 5.423005 0.000000 2.945332 3.060655 3.554614 1.493095 4.098801 4.291256 2.148624 2.604050 3.264172 2.586074 2.190925 3.574890 4.922509 5.423742 0.970108 0.000000 3.571029 2.988329 4.494673 4.109020 2.955278 0.976342 2.948633 2.032304 2.889301 3.294129 3.042261 0.977112 2.860729 3.244151 4.401476 3.979424 0.000000 H11O6(1-) C1 1 C1 1 C1 1 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/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.218,-.8812,-1.1748;.1898,-1.3183,.5002;.3628,-1.4393,-1.9437;1.9051,-.5462,-.5074;-1.3526,-.624,-1.0707;-1.8993,.7006,.6071;.6019,1.8472,-.6947;-.0299,1.8574,.0451;.3027,-1.2643,1.486;1.2135,-.9398,1.5368;.442,.9593,-1.0857;-.8116,.3263,1.5965;-2.3377,-.4564,-.8727;-2.6426,-1.2832,-.489;2.6332,-.1337,.0141;2.3457,.7924,-.0142;-1.3834,1.0778,1.3453; 2.0552661 1.3329384 1.2986079 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= 333 RedAO= T EigKep= 3.26D-04 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 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= 369 369 369 369 369 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.303796190860 -458.318397491270 -0.014601300411 -458.318523734956 -0.000126243686 -458.318664237405 -0.000140502449 -458.318691064374 -0.000026826969 -458.318691882270 -0.000000817896 -458.318692104591 -0.000000222321 -458.318692110706 -0.000000006115 -458.318692110827 -0.000000000120 -458.318692110914 -0.000000000087 -458.318692111 10 4.567761454153e+02 -1.685566976748e+03 4.751738420835e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415298552 LenY= 1415161950 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. PT859S Tue Jul 18 13:32:14 2023 -18.96626 -18.96092 -18.95878 -18.95572 -18.94840 -18.91254 -0.85865 -0.84960 -0.84266 -0.84098 -0.83004 -0.76168 -0.37354 -0.36346 -0.35919 -0.35258 -0.35135 -0.27745 -0.25276 -0.24895 -0.24008 -0.23749 -0.21556 -0.16380 -0.16241 -0.15652 -0.15322 -0.14658 -0.11988 -0.11847 0.14592 0.18074 0.19518 0.21260 0.22239 0.24379 0.25141 0.25766 0.26268 0.28027 0.28766 0.30183 0.31264 0.31894 0.32337 0.33531 0.34247 0.34836 0.35353 0.36078 0.36981 0.38134 0.38706 0.38985 0.39430 0.40196 0.41834 0.42903 0.44637 0.46180 0.50023 0.52373 0.55088 0.56733 0.59240 0.62086 0.64328 0.64826 0.65887 0.66443 0.67192 0.68034 0.69627 0.70976 0.71791 0.72545 0.73450 0.75238 0.77328 0.78918 0.79968 0.84769 0.86911 0.88290 0.90345 0.91787 0.93012 0.96059 0.97520 0.98921 1.00257 1.01087 1.01665 1.03566 1.04506 1.05513 1.06454 1.06975 1.08550 1.09466 1.10833 1.11426 1.12573 1.13361 1.14958 1.16111 1.16254 1.17041 1.17280 1.18565 1.19802 1.21167 1.21838 1.22682 1.24143 1.24598 1.26238 1.28327 1.29946 1.31876 1.33884 1.36948 1.37100 1.39321 1.41227 1.42378 1.45287 1.45412 1.48316 1.50387 1.51473 1.52360 1.53972 1.56799 1.59419 1.60206 1.62503 1.62796 1.65600 1.66360 1.68806 1.71746 1.72966 1.74821 1.76839 1.79784 1.81456 1.82881 1.93348 1.97106 2.03159 2.04625 2.09556 2.10495 2.13815 2.16432 2.18527 2.22832 2.24065 2.32758 2.37718 2.48039 2.64257 2.80443 2.84017 2.84549 2.86987 2.90385 2.92415 2.95924 2.97875 3.00660 3.04617 3.13316 3.24806 3.24958 3.27106 3.28047 3.33239 3.36293 3.38998 3.42658 3.43850 3.43974 3.45561 3.49091 3.52347 3.55889 3.56206 3.58429 3.60148 3.60695 3.61905 3.64221 3.66928 3.68490 3.70902 3.71470 3.72242 3.74003 3.74641 3.75691 3.78435 3.93636 3.97231 4.04752 4.08922 4.10765 4.13450 4.16505 4.18376 4.23708 4.26382 4.28196 4.29699 4.30680 4.33055 4.33446 4.35787 4.36510 4.42556 4.45241 4.48114 4.54954 4.57502 4.61696 4.78735 4.82594 4.86189 4.89319 4.92320 4.95553 4.97801 5.04432 5.08096 5.08967 5.13609 5.15924 5.16536 5.16926 5.17556 5.18554 5.25993 5.30214 5.31178 5.31860 5.33122 5.35673 5.36976 5.38029 5.38101 5.39933 5.42706 5.42989 5.43448 5.44383 5.48026 5.48572 5.50190 5.51182 5.57369 5.58503 5.58954 5.60241 5.61301 5.63186 5.63871 5.66577 5.69523 5.69890 5.72930 5.74385 5.76042 5.76666 5.77428 5.77881 5.78754 5.80329 5.81939 5.83706 5.86920 5.92192 5.95070 5.95671 6.04681 6.10228 7.00442 7.09701 7.12088 7.13852 7.15118 7.17712 7.18623 7.20349 7.21723 7.23196 7.31271 14.49698 14.50398 14.50992 14.51922 14.52181 14.52904 14.53831 14.53945 14.54596 14.55445 14.57042 14.59125 14.59820 14.60796 14.61365 14.63336 14.69424 14.71916 14.78988 14.79370 14.81543 14.81996 14.83237 14.86100 15.15658 15.19737 15.24937 15.25631 15.26242 15.27187 50.16220 50.17861 50.17935 50.19226 50.20571 50.30212 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.094701 0.407339 0.191844 0.424184 0.539538 0.362632 -0.734900 0.329118 -0.706794 0.269065 0.377807 0.357588 -0.763955 0.199097 -0.726383 0.294047 -0.725527 -1.00000 -0.8292 -2.0258 -0.2984 2.2092 -62.1164 -52.6266 -52.3519 4.2743 0.6639 4.0362 -6.4181 3.0717 3.3464 4.2743 0.6639 4.0362 -25.1322 -15.1201 -9.4992 -5.6250 -6.4405 7.9575 14.5974 -3.7088 -5.2339 8.9718 -839.9026 -395.5399 -343.7490 42.4083 -16.7635 4.4641 31.4335 6.4625 14.0249 -157.7482 -194.8852 -135.8134 -8.6390 11.4880 3.7897 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 acidity/ CONF13 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.3186921 RMSD=3.197e-09 Dipole=0.5915475,0.1432371,-0.6204764 Quadrupole=-0.6313326,-4.8597286,5.4910611,2.0929624,-1.7933796,1.3244008 PG=C01 [X(H11O6)] 0 -0.2447414542 0.1299839309 -1.4459067449 0 0.8160980416 1.0910510523 -0.4720119227 0 -0.4233662702 0.1915688825 -2.3882775661 0 -1.2763826994 1.4541711033 -0.6802475563 0 0.7663644751 -1.0859043874 -1.2383693695 0 1.260775417 -1.4427708201 0.882178057 0 -1.7203076491 -0.8498883555 0.7183698446 0 -0.9267573575 -0.9779670754 1.2663548695 0 1.1858117316 1.5817619725 0.3089025976 0 0.4032078377 2.0814884163 0.5835591167 0 -1.3292975132 -0.6605755809 -0.1637007317 0 1.1776169453 -0.0224002339 1.4091598947 0 1.4613487418 -1.7928600788 -1.0040905965 0 2.296227833 -1.3951090132 -1.2661272622 0 -1.7500852616 1.9853811887 0.002185311 0 -2.051796557 1.2686359251 0.5821475735 0 1.0586954411 -0.9478720478 1.699173564