Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-solo/ CONF80 gas EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 35 35 238 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(H14O7)] C1[X(H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.005,1.8022,-1.0102;.9682,1.948,-1.0146;-.209,1.6719,-.0777;2.694,.7976,-.2735;-2.3551,-.7286,1.6853;-2.4109,-1.0829,.7565;-2.3103,-1.7153,-.7401;-2.9795,-1.403,-1.3511;-2.3916,-1.5,2.2532;-1.4392,-1.4429,-1.1328;2.8096,1.5782,-.8423;3.0877,1.2313,-1.6914;.0016,-.8392,-1.673;.7004,-1.106,-1.0652;-.0486,.1376,-1.5611;-.1539,.654,1.7671;-.1688,1.2372,2.5272;-1.0028,.1282,1.7809;1.9533,-.6058,.6803;1.2233,-.1769,1.1794;2.4372,-1.1493,1.3031; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071400/Gau-28216.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071400/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF80/ #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 7H2O-solo/ CONF80 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 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 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 4 4 5 5 5 6 7 7 10 11 13 13 16 16 16 19 19 2 3 15 11 11 19 6 9 18 7 8 10 13 12 14 15 17 18 20 20 21 0.9742 0.9656 1.7542 1.886 0.9728 1.8514 0.9957 0.9586 1.6037 1.6278 0.9585 0.9936 1.6529 0.9585 0.9638 0.9845 0.9582 0.9987 1.7124 0.9828 0.9578 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 2 2 3 1 11 6 6 9 6 6 8 2 2 4 10 10 14 17 17 18 4 4 20 1 1 1 2 4 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 15 15 11 19 9 18 18 8 10 10 4 12 12 14 15 15 18 20 20 20 21 21 104.1025 99.8373 99.6955 159.3173 163.1478 105.3104 107.0389 115.2597 114.6008 108.1185 105.715 95.4355 105.866 105.1889 108.9528 106.3063 103.8761 107.2278 125.4603 115.6579 103.1765 124.2675 107.0192 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 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 5 7 1 5 16 5 7 1 5 16 6 10 15 18 20 6 10 15 18 20 7 13 13 16 19 7 13 13 16 19 1 16 4 13 1 1 16 4 13 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.6773 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 174.1191 171.2572 175.8632 170.0162 173.277 182.8983 170.4282 179.0085 183.2682 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 3 15 2 2 3 3 1 1 19 19 11 11 9 9 18 18 6 6 9 9 6 6 8 8 17 17 18 18 1 1 1 1 1 1 2 2 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 16 16 16 16 2 2 13 13 13 13 11 11 11 11 19 19 7 7 7 7 16 16 16 16 13 13 13 13 19 19 19 19 11 11 10 14 10 14 4 12 2 12 20 21 8 10 8 10 17 20 17 20 14 15 14 15 4 21 4 21 68.3774 -34.3199 157.3827 45.4793 52.1373 -59.7661 -20.7182 86.7786 8.3419 -99.7412 -49.5391 -171.0898 125.511 -116.8004 -113.3513 4.3373 162.588 -50.6153 -81.2446 65.5522 56.4205 -53.8271 177.8964 67.6487 -78.8521 55.3102 139.188 -86.6497 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 245 A 238 A 364 245 385.3345528631 21 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= 238 RedAO= T EigKep= 3.39D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 24 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00187 0.00311 0.00364 0.00533 0.00586 0.00921 0.01177 0.01401 0.01460 0.01948 0.02146 0.02170 0.02512 0.02852 0.03294 0.03619 0.04175 0.04649 0.04855 0.05448 0.05865 0.06237 0.06850 0.07124 0.07667 0.07815 0.08276 0.08832 0.09121 0.10012 0.10418 0.10939 0.11709 0.12697 0.13252 0.14379 0.15314 0.16000 0.19255 0.20935 0.22362 0.26675 0.47095 0.47790 0.48968 0.50587 0.51109 0.52630 0.53401 0.54070 0.54809 0.55790 0.55856 0.55954 0.56028 0.67335 -2.31510541e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 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 1.84193 1.83309 3.39565 3.60792 1.84291 3.53927 1.87466 1.81655 3.15354 3.17768 1.81629 1.87727 3.18663 1.81689 1.83124 1.86019 1.81765 1.87972 3.33547 1.85983 1.81718 1.81900 1.79161 1.75156 2.73922 2.77233 1.85058 1.91415 2.12544 2.14110 1.88199 1.85927 1.68748 2.08400 1.85569 1.94968 1.89815 1.79898 1.86758 2.18792 1.97011 1.80626 2.18910 1.86380 3.05916 3.01011 2.95374 3.02991 2.92717 3.01443 3.14839 2.93080 3.13046 3.19993 1.06022 -0.76013 2.78549 0.78694 0.94029 -1.05825 -0.04700 1.92539 -0.31949 -2.47196 -0.50420 -2.63972 1.89453 -2.22927 -2.10830 0.05109 2.90073 -0.87969 -1.23125 1.27152 0.99781 -0.94745 -2.97927 1.35865 -1.33598 1.03974 2.54130 -1.36617 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00007 -0.00003 -0.00002 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00002 -0.00003 -0.00004 -0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00004 -0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00000 -0.00002 0.00003 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00004 0.00045 0.00053 0.00000 0.00036 -0.00004 0.00002 0.00062 0.00061 0.00002 -0.00002 0.00045 0.00001 0.00007 0.00001 0.00003 -0.00004 0.00052 -0.00001 0.00002 0.00006 -0.00024 0.00006 0.00008 0.00002 -0.00006 -0.00044 -0.00003 -0.00018 -0.00033 -0.00006 -0.00004 0.00013 -0.00005 0.00007 -0.00010 -0.00018 -0.00010 -0.00012 0.00030 0.00011 -0.00018 0.00001 0.00068 0.00003 0.00007 0.00012 -0.00001 0.00001 0.00034 -0.00040 -0.00030 -0.00002 0.00026 0.00026 0.00045 0.00054 0.00043 0.00052 -0.00058 -0.00061 0.00070 0.00059 -0.00045 -0.00045 0.00064 0.00024 0.00030 -0.00010 0.00019 0.00033 -0.00025 -0.00011 -0.00039 -0.00016 -0.00099 -0.00076 -0.00039 -0.00053 -0.00049 -0.00063 -0.00004 -0.00003 -0.00021 -0.00006 -0.00003 0.00041 -0.00009 -0.00004 -0.00025 0.00033 -0.00003 -0.00003 -0.00018 -0.00001 -0.00004 -0.00001 -0.00003 -0.00001 -0.00038 -0.00002 -0.00003 -0.00003 -0.00018 -0.00042 0.00000 -0.00006 0.00005 -0.00002 0.00007 -0.00033 0.00018 0.00004 0.00010 0.00048 0.00003 0.00008 -0.00021 0.00013 0.00004 -0.00013 0.00008 0.00003 -0.00022 0.00005 -0.00032 0.00004 0.00005 -0.00012 -0.00010 -0.00004 -0.00021 0.00030 0.00008 0.00005 -0.00026 0.00025 0.00008 -0.00007 0.00022 0.00007 -0.00015 0.00013 0.00029 -0.00028 -0.00028 -0.00022 -0.00008 -0.00019 0.00002 -0.00009 -0.00002 -0.00008 0.00005 -0.00001 0.00008 -0.00001 -0.00013 -0.00022 0.00023 0.00003 0.00015 -0.00004 -0.00003 0.00001 0.00024 0.00047 -0.00003 0.00077 -0.00013 -0.00002 0.00036 0.00094 -0.00002 -0.00005 0.00027 -0.00000 0.00003 -0.00000 -0.00000 -0.00005 0.00014 -0.00003 -0.00001 0.00003 -0.00042 -0.00036 0.00009 -0.00003 -0.00000 -0.00046 0.00005 -0.00052 -0.00015 -0.00002 0.00007 0.00060 -0.00001 0.00015 -0.00031 -0.00005 -0.00005 -0.00024 0.00037 0.00015 -0.00040 0.00006 0.00036 0.00007 0.00012 0.00000 -0.00012 -0.00003 0.00013 -0.00010 -0.00023 0.00004 0.00000 0.00051 0.00053 0.00047 0.00065 0.00058 -0.00073 -0.00048 0.00099 0.00030 -0.00073 -0.00068 0.00056 0.00005 0.00032 -0.00019 0.00017 0.00025 -0.00020 -0.00013 -0.00031 -0.00017 -0.00112 -0.00098 -0.00016 -0.00050 -0.00033 -0.00067 1.84190 1.83309 3.39590 3.60840 1.84288 3.54005 1.87452 1.81652 3.15390 3.17863 1.81627 1.87722 3.18690 1.81689 1.83127 1.86019 1.81764 1.87967 3.33561 1.85981 1.81717 1.81903 1.79119 1.75120 2.73931 2.77230 1.85057 1.91369 2.12549 2.14058 1.88183 1.85925 1.68755 2.08460 1.85568 1.94983 1.89784 1.79893 1.86753 2.18768 1.97049 1.80641 2.18870 1.86387 3.05952 3.01018 2.95386 3.02991 2.92705 3.01440 3.14852 2.93070 3.13023 3.19997 1.06022 -0.75962 2.78602 0.78741 0.94094 -1.05767 -0.04773 1.92491 -0.31850 -2.47165 -0.50493 -2.64039 1.89509 -2.22922 -2.10798 0.05089 2.90090 -0.87945 -1.23145 1.27139 0.99750 -0.94762 -2.98039 1.35767 -1.33614 1.03925 2.54097 -1.36683 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000017 0.001745 0.000553 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.152615e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 4 4 5 5 5 6 7 7 10 11 13 13 16 16 16 19 19 2 3 15 11 11 19 6 9 18 7 8 10 13 12 14 15 17 18 20 20 21 0.9747 0.97 1.7969 1.9092 0.9752 1.8729 0.992 0.9613 1.6688 1.6816 0.9611 0.9934 1.6863 0.9615 0.9691 0.9844 0.9619 0.9947 1.7651 0.9842 0.9616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 11 6 6 9 6 6 8 2 2 4 10 10 14 17 17 18 4 4 20 1 1 1 2 4 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 15 15 11 19 9 18 18 8 10 10 4 12 12 14 15 15 18 20 20 20 21 21 104.2207 102.6516 100.357 156.9458 158.843 106.0303 109.6726 121.779 122.676 107.8299 106.5286 96.6852 119.4044 106.3235 111.7085 108.7561 103.0741 107.0047 125.3586 112.8792 103.4911 125.4263 106.788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A24 A25 A26 A27 A28 A29 A30 A31 A32 5 7 1 5 16 5 7 1 5 6 10 15 18 20 6 10 15 18 7 13 13 16 19 7 13 13 16 1 16 4 13 1 1 16 4 13 -1 -1 -1 -1 -1 -2 -2 -2 -2 175.2769 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.4663 169.2367 173.601 167.7145 172.7141 180.3893 167.9225 179.3622 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 3 15 2 2 3 3 1 1 19 19 11 11 9 9 18 18 6 6 9 9 6 6 8 8 17 17 18 1 1 1 1 1 1 2 2 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 16 16 16 2 2 13 13 13 13 11 11 11 11 19 19 7 7 7 7 16 16 16 16 13 13 13 13 19 19 19 11 11 10 14 10 14 4 12 2 12 20 21 8 10 8 10 17 20 17 20 14 15 14 15 4 21 4 60.746 -43.5521 159.5966 45.0885 53.8747 -60.6333 -2.6929 110.3168 -18.3052 -141.6326 -28.8887 -151.2446 108.5488 -127.7276 -120.7966 2.927 166.1993 -50.4026 -70.5453 72.8527 57.1705 -54.2849 -170.6997 77.8449 -76.5459 59.5728 145.6057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0177615690 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.005,1.8022,-1.0102;.9682,1.948,-1.0146;-.209,1.6719,-.0777;2.694,.7976,-.2735;-2.3551,-.7286,1.6853;-2.4109,-1.0829,.7565;-2.3103,-1.7153,-.7401;-2.9795,-1.403,-1.3511;-2.3916,-1.5,2.2532;-1.4392,-1.4429,-1.1328;2.8096,1.5782,-.8423;3.0877,1.2313,-1.6914;.0016,-.8392,-1.673;.7004,-1.106,-1.0652;-.0486,.1376,-1.5611;-.1539,.654,1.7671;-.1688,1.2372,2.5272;-1.0028,.1282,1.7809;1.9533,-.6058,.6803;1.2233,-.1769,1.1794;2.4372,-1.1493,1.3031; 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0.000000 0.974707 0.000000 0.970027 1.534778 0.000000 2.978165 2.242708 3.059514 0.000000 4.429921 5.118510 3.724783 5.704562 0.000000 4.259156 4.997555 3.736358 5.646392 0.992025 0.000000 4.352764 5.073636 4.185577 5.716825 2.666476 1.681558 0.000000 4.687239 5.477859 4.643013 6.365254 3.319136 2.344478 0.961140 0.000000 5.322356 5.956874 4.600599 6.306204 0.961275 1.560395 3.084080 3.766401 0.000000 3.662892 4.296134 3.630116 4.873893 3.078269 2.199426 0.993410 1.566501 3.619526 0.000000 2.831933 1.909230 3.094426 0.975227 6.242473 6.184544 6.238349 6.793039 6.928623 5.377074 0.000000 3.437363 2.524291 3.872624 1.550010 6.992648 6.839292 6.692038 7.196834 7.671881 5.768654 0.961456 0.000000 2.757176 3.094488 3.012821 3.469761 4.101863 3.466449 2.674289 3.129915 4.741756 1.686294 3.912371 4.172011 0.000000 2.985463 3.099314 3.079936 2.853333 4.145645 3.660622 3.145272 3.791868 4.690046 2.234168 3.487814 3.780829 0.969051 0.000000 1.796903 2.223989 2.190102 3.141138 4.104832 3.597982 3.108306 3.483169 4.879550 2.209083 3.390964 3.746769 0.984371 1.529580 0.000000 2.932989 3.227392 2.018379 3.551395 2.659564 3.102272 4.161891 4.894067 3.285219 3.875944 3.999851 4.884748 3.737731 3.433810 3.361358 0.000000 3.530159 3.749804 2.576792 4.065393 3.134394 3.772350 5.007048 5.712954 3.663724 4.796548 4.422645 5.360460 4.682830 4.365613 4.244507 0.961857 0.000000 3.376020 3.873842 2.507364 4.328850 1.668781 2.209877 3.496411 4.231934 2.323472 3.425029 4.825973 5.660656 3.727496 3.550580 3.490671 0.994707 1.572966 0.000000 3.460596 3.207306 3.176444 1.872903 4.419773 4.385478 4.585374 5.404708 4.832908 3.891467 2.804570 3.352480 2.942662 2.061830 3.008489 2.733750 3.417244 3.251459 0.000000 3.137251 3.056576 2.604427 2.310071 3.668550 3.791193 4.311238 5.143192 4.127762 3.747226 3.085781 3.824656 3.091478 2.389887 2.987971 1.765053 2.450613 2.338815 0.984181 0.000000 4.409871 4.143616 4.060084 2.553503 4.768926 4.801908 5.065368 5.945394 5.007831 4.461324 3.517914 3.995009 3.681671 2.743450 3.891042 3.255420 3.823509 3.698824 0.961609 1.562051 0.000000 H14O7 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 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0721,-.415,1.7251;-1.9858,-.3237,1.3984;-.654,.4317,1.5034;-2.7927,.0767,-.6554;2.727,1.2542,.1743;2.8009,.2685,.0902;2.7139,-1.3872,-.1901;3.1201,-2.0343,.3931;3.3189,1.6223,-.4877;1.7542,-1.6337,-.2609;-3.3747,-.0629,.1146;-3.9517,-.7977,-.1125;.0821,-1.8395,-.3342;-.3165,-1.2915,-1.027;-.3175,-1.4809,.4909;.1366,1.8441,.2975;.0045,2.7502,.5918;1.1187,1.692,.2559;-1.233,.4577,-1.6197;-.7355,1.0614,-1.0225;-1.202,.8483,-2.4979; 1.6534803 0.7975774 0.6991624 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 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= 238 RedAO= T EigKep= 3.80D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 3.41336483e-01 1.18743740e+00 -9.74015280e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 -0.001521817 -0.000756373 -0.002400461 0.002408249 0.001792677 0.000399722 -0.000774019 0.000001329 0.004163342 0.000445306 -0.003331211 0.001661793 -0.000170067 0.001412926 0.000055983 -0.000544479 -0.000982796 -0.000199935 -0.000410526 -0.000743545 0.001515918 -0.002738546 -0.000106753 -0.002808745 -0.001265908 -0.002581101 0.002401289 0.000559322 -0.000049785 -0.001534621 -0.002308654 0.003540294 0.000686729 0.002585908 -0.000936628 -0.003322294 -0.001339389 -0.001507426 -0.001514361 0.004012152 -0.000692510 0.002402910 0.000324352 0.001876548 -0.000333550 0.001722368 0.001174287 -0.003900018 -0.000016030 0.002178024 0.002794475 -0.000850758 0.000354264 0.000969436 -0.000253090 0.001329526 -0.005417257 -0.001604840 0.000306556 0.002233770 0.001740469 -0.002278303 0.002145873 0.005417257 0.001964808 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.320916583529 -535.320922960835 -0.000006377306 -535.320922922638 0.000000038197 -535.320923071661 -0.000000149023 -535.320923074185 -0.000000002524 -535.320923074404 -0.000000000219 -535.320923074443 -0.000000000039 -535.320923074 7 5.336110752579e+02 -2.032059594629e+03 5.803403577261e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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) PT4453S Mon Apr 24 13:47:11 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.646216 0.366234 0.307399 0.362015 -0.694267 0.428302 -0.709880 0.269986 0.267341 0.438860 -0.619263 0.256228 -0.655702 0.297997 0.368137 -0.772055 0.298294 0.455849 -0.718002 0.397015 0.301727 -0.00000 -19.14940 -19.14722 -19.13139 -19.12767 -19.12067 -19.10782 -19.10524 -1.04425 -1.03299 -1.02081 -1.01696 -1.00903 -0.99848 -0.98715 -0.56842 -0.56118 -0.54569 -0.54177 -0.53231 -0.51659 -0.51445 -0.45023 -0.43448 -0.41099 -0.40277 -0.39466 -0.37948 -0.36317 -0.34566 -0.34416 -0.32882 -0.32272 -0.32098 -0.30716 -0.29848 -0.00869 0.02248 0.03606 0.04215 0.05535 0.08412 0.09563 0.10765 0.11381 0.12507 0.12893 0.13697 0.14541 0.15331 0.15767 0.16475 0.18586 0.19388 0.19479 0.20015 0.20513 0.21620 0.22156 0.22652 0.23460 0.24235 0.25453 0.25680 0.26252 0.26949 0.27529 0.27580 0.28293 0.29982 0.30305 0.30896 0.33199 0.37316 0.38935 0.41545 0.44231 0.46186 0.49122 0.49517 0.49838 0.53367 0.54684 0.55943 0.56383 0.57795 0.58146 0.58375 0.60472 0.62265 0.63469 0.64255 0.91591 0.93492 0.94479 0.94858 0.95763 0.97973 0.99379 1.00281 1.00856 1.01482 1.03132 1.03337 1.04652 1.05130 1.05910 1.06425 1.07852 1.08893 1.10078 1.11447 1.12290 1.21099 1.22122 1.24241 1.25293 1.27618 1.29384 1.30619 1.32090 1.33551 1.34246 1.34411 1.35804 1.37278 1.40043 1.40408 1.42529 1.43471 1.46199 1.48623 1.50134 1.55044 1.56778 1.57294 1.59462 1.61383 1.64113 1.66289 1.66774 1.71033 1.73315 1.75534 1.76450 1.80064 1.81905 1.84808 2.00720 2.01508 2.01905 2.02529 2.03547 2.15933 2.16677 2.25190 2.27165 2.30151 2.31178 2.31472 2.35473 2.40937 2.46623 2.47722 2.48337 2.49748 2.50345 2.60435 2.65624 2.66656 2.69403 2.70324 2.73461 2.76733 2.78032 2.80531 3.05927 3.08332 3.09413 3.10218 3.11050 3.12010 3.13375 3.13757 3.14607 3.15415 3.16719 3.18358 3.19736 3.20732 3.28224 3.29921 3.30462 3.30992 3.31532 3.35104 3.39367 3.66999 3.67486 3.69503 3.70401 3.72156 3.74131 3.76921 3.88588 3.89164 3.89398 3.90423 3.90535 3.93256 3.94693 4.96081 4.97678 4.99112 4.99577 4.99917 5.02520 5.05237 5.34354 5.36852 5.38473 5.41121 5.42058 5.46094 5.47518 5.64246 5.64711 5.65174 5.66020 5.67499 5.68052 5.69475 49.85891 49.86957 49.87692 49.89928 49.92148 49.92612 49.96420 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.630773 0.348926 0.310705 0.350161 -0.694150 0.424649 -0.712714 0.275194 0.270105 0.430734 -0.623017 0.263432 -0.650388 0.306646 0.354315 -0.750943 0.297641 0.443464 -0.694630 0.382109 0.298533 -0.00000 1.81556432e-01 1.11019337e+00 -1.20477865e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4615 2.8218 -3.0622 4.1896 -41.9089 -41.1190 -46.9034 3.3016 5.0468 -3.8617 1.4015 2.1914 -3.5929 3.3016 5.0468 -3.8617 8.9903 31.8477 -32.0160 9.1319 -24.8291 -12.8959 -3.6875 11.5102 6.1056 -14.3808 -1084.1223 -430.0831 -272.5929 104.8111 24.4937 -15.9571 -6.2914 35.0516 -11.5060 -226.4037 -254.1394 -121.3226 -50.5863 7.1841 -8.9291 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3209231 5.624E-9 2.766E-5 3.2580351,-6.4840591,3.226024,-0.752187,-0.6141809,-1.1442809 C01 [X(H14O7)] 0.5190293 -0.7662145 1.3640043 0.000013594 0.000043820 -0.000010640 -0.000023886 0.000000742 0.000026288 -0.000001618 -0.000035633 -0.000017122 0.000048874 0.000045065 0.000011225 0.000017175 -0.000045608 -0.000027627 -0.000016241 0.000046199 0.000089490 0.000041640 -0.000011644 -0.000071960 0.000001161 0.000009506 0.000033173 -0.000007070 0.000020323 -0.000019676 -0.000018992 0.000001834 -0.000001587 -0.000031928 -0.000033648 -0.000061063 0.000018273 -0.000002556 0.000028412 0.000028487 -0.000019161 0.000013608 -0.000006337 0.000006297 -0.000008924 -0.000015246 0.000002433 0.000031213 -0.000012495 -0.000011649 0.000005733 0.000014737 -0.000012903 -0.000013674 -0.000005451 0.000003278 -0.000011322 -0.000049286 -0.000028968 0.000021843 -0.000006406 0.000001154 0.000003309 0.000011016 0.000021120 -0.000020699 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.0344,1.8242,-.9892;.9934,1.9963,-1.0162;-.1583,1.696,-.0472;2.7405,.7626,-.3414;-2.364,-.7268,1.7245;-2.4542,-1.1216,.8189;-2.354,-1.8045,-.7145;-3.04,-1.6925,-1.3782;-2.5211,-1.4449,2.344;-1.5058,-1.4962,-1.1298;2.851,1.6339,-.7652;3.4122,1.4918,-1.5329;-.0377,-.8513,-1.6516;.6895,-1.0878,-1.0562;-.0778,.1293,-1.5755;-.1445,.7385,1.7295;-.114,1.3128,2.5005;-.9836,.2083,1.7947;1.8977,-.649,.5558;1.2121,-.1986,1.0997;2.3348,-1.2843,1.1303; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-solo/ CONF80 gas EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.0344,1.8242,-.9892;.9934,1.9963,-1.0162;-.1583,1.696,-.0472;2.7405,.7626,-.3414;-2.364,-.7268,1.7245;-2.4542,-1.1216,.8189;-2.354,-1.8045,-.7145;-3.04,-1.6925,-1.3782;-2.5211,-1.4449,2.344;-1.5058,-1.4962,-1.1298;2.851,1.6339,-.7652;3.4122,1.4918,-1.5329;-.0377,-.8513,-1.6516;.6895,-1.0878,-1.0562;-.0778,.1293,-1.5755;-.1445,.7385,1.7295;-.114,1.3128,2.5005;-.9836,.2083,1.7947;1.8977,-.649,.5558;1.2121,-.1986,1.0997;2.3348,-1.2843,1.1303; Optimization 7H2O-solo/ CONF80 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 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 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/7H2O/7H2O-solo/gas/CONF80/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 4 4 5 5 5 6 7 7 10 11 13 13 16 16 16 19 19 2 3 15 11 11 19 6 9 18 7 8 10 13 12 14 15 17 18 20 20 21 0.9747 0.97 1.7969 1.9092 0.9752 1.8729 0.992 0.9613 1.6688 1.6816 0.9611 0.9934 1.6863 0.9615 0.9691 0.9844 0.9619 0.9947 1.7651 0.9842 0.9616 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 2 2 3 1 11 6 6 9 6 6 8 2 2 4 10 10 14 17 17 18 4 4 20 1 1 1 2 4 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 15 15 11 19 9 18 18 8 10 10 4 12 12 14 15 15 18 20 20 20 21 21 104.2207 102.6516 100.357 156.9458 158.843 106.0303 109.6726 121.779 122.676 107.8299 106.5286 96.6852 119.4044 106.3235 111.7085 108.7561 103.0741 107.0047 125.3586 112.8792 103.4911 125.4263 106.788 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 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 5 7 1 5 16 5 7 1 5 16 6 10 15 18 20 6 10 15 18 20 7 13 13 16 19 7 13 13 16 19 1 16 4 13 1 1 16 4 13 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.2769 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 172.4663 169.2367 173.601 167.7145 172.7141 180.3893 167.9225 179.3622 183.3423 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 3 15 2 2 3 3 1 1 19 19 11 11 9 9 18 18 6 6 9 9 6 6 8 8 17 17 18 18 1 1 1 1 1 1 2 2 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 16 16 16 16 2 2 13 13 13 13 11 11 11 11 19 19 7 7 7 7 16 16 16 16 13 13 13 13 19 19 19 19 11 11 10 14 10 14 4 12 2 12 20 21 8 10 8 10 17 20 17 20 14 15 14 15 4 21 4 21 60.746 -43.5521 159.5966 45.0885 53.8747 -60.6333 -2.6929 110.3168 -18.3052 -141.6326 -28.8887 -151.2446 108.5488 -127.7276 -120.7966 2.927 166.1993 -50.4026 -70.5453 72.8527 57.1705 -54.2849 -170.6997 77.8449 -76.5459 59.5728 145.6057 -78.2755 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. 0.00037 0.00060 0.00072 0.00145 0.00211 0.00316 0.00394 0.00446 0.00507 0.00682 0.00766 0.00860 0.00952 0.01058 0.01146 0.01430 0.01439 0.01554 0.01782 0.01827 0.01875 0.02020 0.02071 0.02124 0.02333 0.02473 0.02548 0.02624 0.02861 0.02936 0.03109 0.03743 0.05170 0.06327 0.06841 0.07117 0.07700 0.07787 0.08331 0.09837 0.11129 0.15814 0.19833 0.41885 0.43362 0.44108 0.45998 0.46231 0.48836 0.49522 0.49980 0.50699 0.54119 0.54193 0.54205 0.54243 0.54298 Angle between quadratic step and forces= 62.48 degrees. 1 2 3 0.00190983 0.00000349 0.00000000 0.00000507 0.00000145 0.00000145 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 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 1.84193 1.83309 3.39565 3.60792 1.84291 3.53927 1.87466 1.81655 3.15354 3.17768 1.81629 1.87727 3.18663 1.81689 1.83124 1.86019 1.81765 1.87972 3.33547 1.85983 1.81718 1.81900 1.79161 1.75156 2.73922 2.77233 1.85058 1.91415 2.12544 2.14110 1.88199 1.85927 1.68748 2.08400 1.85569 1.94968 1.89815 1.79898 1.86758 2.18792 1.97011 1.80626 2.18910 1.86380 3.05916 3.01011 2.95374 3.02991 2.92717 3.01443 3.14839 2.93080 3.13046 3.19993 1.06022 -0.76013 2.78549 0.78694 0.94029 -1.05825 -0.04700 1.92539 -0.31949 -2.47196 -0.50420 -2.63972 1.89453 -2.22927 -2.10830 0.05109 2.90073 -0.87969 -1.23125 1.27152 0.99781 -0.94745 -2.97927 1.35865 -1.33598 1.03974 2.54130 -1.36617 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00007 -0.00003 -0.00002 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00002 -0.00003 -0.00004 -0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00004 -0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00000 -0.00002 0.00003 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00001 0.00029 0.00037 -0.00012 0.00218 -0.00023 -0.00006 -0.00067 0.00150 -0.00003 -0.00004 -0.00010 -0.00005 -0.00002 -0.00001 -0.00003 0.00000 -0.00128 0.00003 -0.00004 0.00009 -0.00103 -0.00194 -0.00012 -0.00094 0.00018 -0.00089 0.00161 -0.00258 0.00067 -0.00002 0.00145 0.00536 0.00011 0.00095 -0.00128 0.00013 0.00013 -0.00127 0.00115 0.00060 -0.00152 0.00019 -0.00039 0.00001 0.00077 -0.00048 -0.00063 0.00019 0.00039 0.00014 -0.00048 -0.00054 -0.00115 0.00123 0.00132 0.00038 0.00179 0.00085 -0.00234 0.00072 0.00676 0.00024 -0.00615 -0.00589 0.00069 -0.00096 0.00236 0.00071 -0.00002 -0.00023 0.00067 0.00046 -0.00134 -0.00128 -0.00434 -0.00428 0.00113 -0.00037 0.00055 -0.00095 -0.00009 -0.00001 0.00029 0.00037 -0.00012 0.00218 -0.00023 -0.00006 -0.00067 0.00150 -0.00003 -0.00004 -0.00010 -0.00005 -0.00002 -0.00001 -0.00003 0.00000 -0.00128 0.00003 -0.00004 0.00009 -0.00103 -0.00194 -0.00012 -0.00094 0.00018 -0.00089 0.00161 -0.00258 0.00067 -0.00002 0.00144 0.00536 0.00010 0.00095 -0.00128 0.00013 0.00013 -0.00127 0.00115 0.00060 -0.00152 0.00019 -0.00039 0.00001 0.00077 -0.00048 -0.00063 0.00019 0.00039 0.00014 -0.00048 -0.00054 -0.00115 0.00123 0.00132 0.00038 0.00179 0.00085 -0.00234 0.00072 0.00676 0.00024 -0.00615 -0.00589 0.00069 -0.00096 0.00236 0.00071 -0.00002 -0.00023 0.00067 0.00046 -0.00134 -0.00128 -0.00434 -0.00428 0.00113 -0.00037 0.00055 -0.00095 1.84184 1.83308 3.39594 3.60829 1.84279 3.54145 1.87443 1.81648 3.15287 3.17919 1.81626 1.87723 3.18654 1.81684 1.83122 1.86018 1.81761 1.87972 3.33419 1.85987 1.81713 1.81909 1.79058 1.74962 2.73910 2.77140 1.85076 1.91325 2.12706 2.13852 1.88265 1.85926 1.68892 2.08936 1.85579 1.95063 1.89687 1.79912 1.86771 2.18665 1.97126 1.80686 2.18758 1.86399 3.05877 3.01011 2.95451 3.02943 2.92654 3.01462 3.14878 2.93094 3.12998 3.19939 1.05907 -0.75889 2.78681 0.78733 0.94208 -1.05740 -0.04934 1.92612 -0.31272 -2.47172 -0.51035 -2.64561 1.89522 -2.23023 -2.10594 0.05179 2.90071 -0.87992 -1.23058 1.27198 0.99647 -0.94873 -2.98362 1.35437 -1.33485 1.03937 2.54185 -1.36711 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000017 0.008694 0.001910 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.796021e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 382.8046354680 21 21 21 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) -0.0173968973 0.000000 0.974707 0.000000 0.970027 1.534778 0.000000 2.978165 2.242708 3.059514 0.000000 4.429921 5.118510 3.724783 5.704562 0.000000 4.259156 4.997555 3.736358 5.646392 0.992025 0.000000 4.352764 5.073636 4.185577 5.716825 2.666476 1.681558 0.000000 4.687239 5.477859 4.643013 6.365254 3.319136 2.344478 0.961140 0.000000 5.322356 5.956874 4.600599 6.306204 0.961275 1.560395 3.084080 3.766401 0.000000 3.662892 4.296134 3.630116 4.873893 3.078269 2.199426 0.993410 1.566501 3.619526 0.000000 2.831933 1.909230 3.094426 0.975227 6.242473 6.184544 6.238349 6.793039 6.928623 5.377074 0.000000 3.437363 2.524291 3.872624 1.550010 6.992648 6.839292 6.692038 7.196834 7.671881 5.768654 0.961456 0.000000 2.757176 3.094488 3.012821 3.469761 4.101863 3.466449 2.674289 3.129915 4.741756 1.686294 3.912371 4.172011 0.000000 2.985463 3.099314 3.079936 2.853333 4.145645 3.660622 3.145272 3.791868 4.690046 2.234168 3.487814 3.780829 0.969051 0.000000 1.796903 2.223989 2.190102 3.141138 4.104832 3.597982 3.108306 3.483169 4.879550 2.209083 3.390964 3.746769 0.984371 1.529580 0.000000 2.932989 3.227392 2.018379 3.551395 2.659564 3.102272 4.161891 4.894067 3.285219 3.875944 3.999851 4.884748 3.737731 3.433810 3.361358 0.000000 3.530159 3.749804 2.576792 4.065393 3.134394 3.772350 5.007048 5.712954 3.663724 4.796548 4.422645 5.360460 4.682830 4.365613 4.244507 0.961857 0.000000 3.376020 3.873842 2.507364 4.328850 1.668781 2.209877 3.496411 4.231934 2.323472 3.425029 4.825973 5.660656 3.727496 3.550580 3.490671 0.994707 1.572966 0.000000 3.460596 3.207306 3.176444 1.872903 4.419773 4.385478 4.585374 5.404708 4.832908 3.891467 2.804570 3.352480 2.942662 2.061830 3.008489 2.733750 3.417244 3.251459 0.000000 3.137251 3.056576 2.604427 2.310071 3.668550 3.791193 4.311238 5.143192 4.127762 3.747226 3.085781 3.824656 3.091478 2.389887 2.987971 1.765053 2.450613 2.338815 0.984181 0.000000 4.409871 4.143616 4.060084 2.553503 4.768926 4.801908 5.065368 5.945394 5.007831 4.461324 3.517914 3.995009 3.681671 2.743450 3.891042 3.255420 3.823509 3.698824 0.961609 1.562051 0.000000 H14O7 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 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0721,-.415,1.7251;-1.9858,-.3237,1.3984;-.654,.4317,1.5034;-2.7927,.0767,-.6554;2.727,1.2542,.1743;2.8009,.2685,.0902;2.7139,-1.3872,-.1901;3.1201,-2.0343,.3931;3.3189,1.6223,-.4877;1.7542,-1.6337,-.2609;-3.3747,-.0629,.1146;-3.9517,-.7977,-.1125;.0821,-1.8395,-.3342;-.3165,-1.2915,-1.027;-.3175,-1.4809,.4909;.1366,1.8441,.2975;.0045,2.7502,.5918;1.1187,1.692,.2559;-1.233,.4577,-1.6197;-.7355,1.0614,-1.0225;-1.202,.8483,-2.4979; 1.6534803 0.7975774 0.6991624 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= 238 RedAO= T EigKep= 3.80D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.320923074448 -535.320923074 1 5.336110879301e+02 -2.032059598311e+03 5.803403487357e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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. 6406 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068021. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 3.10D+01 1.25D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.08D-14 1.52D-09 XBig12= 1.55D+00 2.37D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.51D-02 1.48D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 4.34D-05 1.09D-03. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.37D-08 3.22D-05. 37 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 3.49D-11 5.33D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.17D-14 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 1.27D-15 Solved reduced A of dimension 355 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 67.945 0.255 60.522 0.278 -0.200 56.456 74.025 0.925 71.440 0.132 -0.818 68.761 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1715.400S Mon Apr 24 13:50:47 2023 -19.14940 -19.14722 -19.13139 -19.12767 -19.12067 -19.10782 -19.10524 -1.04425 -1.03299 -1.02081 -1.01696 -1.00903 -0.99848 -0.98715 -0.56842 -0.56118 -0.54569 -0.54177 -0.53231 -0.51659 -0.51445 -0.45023 -0.43448 -0.41099 -0.40277 -0.39466 -0.37948 -0.36317 -0.34566 -0.34416 -0.32882 -0.32272 -0.32098 -0.30716 -0.29848 -0.00869 0.02248 0.03606 0.04215 0.05535 0.08412 0.09563 0.10765 0.11381 0.12507 0.12893 0.13697 0.14541 0.15331 0.15767 0.16475 0.18586 0.19388 0.19479 0.20015 0.20513 0.21620 0.22156 0.22652 0.23460 0.24235 0.25453 0.25680 0.26252 0.26949 0.27529 0.27580 0.28293 0.29982 0.30305 0.30896 0.33199 0.37316 0.38935 0.41545 0.44231 0.46186 0.49122 0.49517 0.49838 0.53367 0.54684 0.55943 0.56383 0.57795 0.58146 0.58375 0.60472 0.62265 0.63469 0.64255 0.91591 0.93492 0.94479 0.94858 0.95763 0.97973 0.99379 1.00281 1.00856 1.01482 1.03132 1.03337 1.04652 1.05130 1.05910 1.06425 1.07852 1.08893 1.10078 1.11447 1.12290 1.21099 1.22122 1.24241 1.25293 1.27618 1.29384 1.30619 1.32090 1.33551 1.34246 1.34411 1.35804 1.37278 1.40043 1.40408 1.42529 1.43471 1.46199 1.48623 1.50134 1.55044 1.56777 1.57294 1.59462 1.61383 1.64113 1.66289 1.66774 1.71033 1.73315 1.75534 1.76450 1.80064 1.81905 1.84808 2.00719 2.01508 2.01905 2.02529 2.03547 2.15933 2.16677 2.25190 2.27165 2.30151 2.31178 2.31472 2.35473 2.40937 2.46623 2.47722 2.48337 2.49748 2.50345 2.60435 2.65624 2.66656 2.69403 2.70324 2.73461 2.76733 2.78032 2.80531 3.05927 3.08332 3.09413 3.10218 3.11050 3.12010 3.13375 3.13757 3.14607 3.15415 3.16719 3.18358 3.19736 3.20732 3.28224 3.29921 3.30462 3.30992 3.31532 3.35104 3.39367 3.66999 3.67486 3.69503 3.70401 3.72156 3.74131 3.76921 3.88588 3.89164 3.89398 3.90423 3.90535 3.93256 3.94693 4.96081 4.97678 4.99112 4.99577 4.99917 5.02520 5.05237 5.34354 5.36852 5.38473 5.41121 5.42058 5.46094 5.47518 5.64245 5.64711 5.65174 5.66020 5.67499 5.68052 5.69475 49.85891 49.86957 49.87692 49.89928 49.92148 49.92612 49.96420 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.630773 0.348926 0.310705 0.350161 -0.694150 0.424649 -0.712714 0.275194 0.270105 0.430734 -0.623017 0.263433 -0.650388 0.306646 0.354315 -0.750943 0.297641 0.443464 -0.694631 0.382109 0.298533 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 O O O O O O O 0.028857 0.000604 -0.006785 -0.009423 0.010573 -0.009837 -0.013988 0.00000 1.81556761e-01 1.11019363e+00 -1.20477905e+00 6.79454299e+01 2.55050978e-01 6.05216295e+01 2.77927259e-01 -2.00242651e-01 5.64556356e+01 -1.6843 0.0007 0.0011 0.0012 3.1796 4.9141 41.8958 46.5049 47.8524 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 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.8948 46.5025 47.8502 70.7562 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-0.219965 -0.506488 19 0.579141e+00 -0.237215 -0.546209 20 0.558647e+00 -0.252862 -0.582237 21 0.489244e+00 -0.310475 -0.714894 22 0.382833e+00 -0.416990 -0.960156 23 0.355388e+00 -0.449297 -1.034545 24 0.350700e+00 -0.455065 -1.047825 25 0.299520e+00 -0.523575 -1.205576 26 0.293205e+00 -0.532828 -1.226882 27 0.285583e+00 -0.544268 -1.253224 28 0.255392e+00 -0.592792 -1.364955 0.221430e+07 6.345236 14.610447 1 0.546315e+01 0.737443 1.698025 2 0.497489e+01 0.696783 1.604403 3 0.484992e+01 0.685734 1.578962 4 0.345711e+01 0.538714 1.240434 5 0.309722e+01 0.490972 1.130504 6 0.257229e+01 0.410320 0.944798 7 0.198534e+01 0.297835 0.685791 8 0.191183e+01 0.281450 0.648062 9 0.159758e+01 0.203463 0.468491 10 0.159228e+01 0.202020 0.465168 11 0.152897e+01 0.184399 0.424594 12 0.152024e+01 0.181912 0.418869 13 0.148349e+01 0.171284 0.394395 14 0.144789e+01 0.160736 0.370109 15 0.137490e+01 0.138271 0.318381 16 0.131909e+01 0.120274 0.276941 17 0.130307e+01 0.114967 0.264721 18 0.128303e+01 0.108237 0.249225 19 0.126512e+01 0.102131 0.235165 20 0.124972e+01 0.096814 0.222923 21 0.119954e+01 0.079016 0.181940 22 0.112973e+01 0.052975 0.121980 23 0.111343e+01 0.046664 0.107448 24 0.111073e+01 0.045608 0.105017 25 0.108285e+01 0.034568 0.079595 26 0.107963e+01 0.033274 0.076617 27 0.107581e+01 0.031736 0.073074 28 0.106145e+01 0.025899 0.059635 0.100000e+01 0.000000 0.000000 0.556406e+08 7.745392 17.834424 0.903843e+06 5.956093 13.714411 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4615 2.8218 -3.0622 4.1896 -41.9089 -41.1190 -46.9034 3.3016 5.0468 -3.8617 1.4015 2.1914 -3.5929 3.3016 5.0468 -3.8617 8.9903 31.8477 -32.0160 9.1319 -24.8292 -12.8959 -3.6875 11.5102 6.1056 -14.3808 -1084.1220 -430.0830 -272.5928 104.8111 24.4937 -15.9571 -6.2914 35.0517 -11.5060 -226.4036 -254.1394 -121.3226 -50.5863 7.1841 -8.9291 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3209231 2.645E-9 2.765E-5 0.1759081 0.1929479 -535.1279752 -535.127031 -535.1885978 3.2580344,-6.4840602,3.2260259,-0.7521873,-0.6141803,-1.1442813 C01 [X(H14O7)] 0.5190293 -0.7662149 1.3640047 -0.7397613 -0.0025432 0.0779386 -0.0287497 -0.9267156 0.0122764 0.0839343 -0.0267338 -0.6151333 0.6378598 -0.0119223 -0.0198694 -0.028505 0.330802 -0.0342033 -0.0582807 -0.0269133 0.2493206 0.2762123 0.0025192 -0.0890345 -0.0004225 0.363904 -0.0975211 -0.0595427 -0.0893082 0.4432459 0.3805395 0.1580364 -0.0603684 0.1728294 0.4569662 -0.1839061 -0.063647 -0.1955068 0.3931423 -0.8746251 -0.1356701 0.005106 -0.1210429 -0.5597433 -0.1812524 0.0163054 -0.1422123 -0.9183505 0.300024 -0.0022168 0.0054824 -0.0121052 0.297259 0.2351246 0.0091613 0.2393806 0.9494502 -0.9096688 -0.17443 0.1208049 -0.1773214 -0.727384 -0.1556732 0.1774921 -0.0978477 -0.7429416 0.281896 0.0133515 0.0014249 0.0336314 0.3306231 0.0438198 -0.0558749 0.0237041 0.1865594 0.3203026 -0.0314511 -0.0147138 -0.0454123 0.1891853 0.0564287 -0.0273271 -0.0002867 0.2876157 0.9235189 0.2836857 -0.1928772 0.2592722 0.40099 -0.0397732 -0.2050837 -0.0666673 0.2707646 -0.8361349 -0.1350439 -0.0487735 -0.1572134 -0.6214777 0.1711589 -0.0552191 0.1299741 -0.590041 0.295524 0.0443734 0.0590605 0.0862504 0.2696684 -0.0621007 0.0576178 -0.0215943 0.2544246 -0.8623869 -0.0983255 0.0976181 -0.1148033 -0.8822957 -0.0099077 0.1012738 -0.0047345 -0.6607462 0.3538194 -0.0006009 0.0689058 -0.0408685 0.2818929 0.0020333 0.0801414 0.0360506 0.3903138 0.2604309 -0.0065442 -0.0073433 0.0694003 0.7779335 0.1042913 -0.0021582 0.0883828 0.3191988 -0.962935 -0.1353016 0.0040185 -0.1074496 -0.7761398 0.0551805 0.0551143 0.080579 -0.6337986 0.2650891 0.0167096 0.0628042 -0.0070271 0.3014682 -0.0297189 0.0216715 -0.0462663 0.2353946 0.8040846 0.3961664 0.0244931 0.4207108 0.5376588 -0.0074594 0.0441366 -0.0059296 0.2425141 -0.8698051 0.0068318 0.0617806 0.0066061 -0.7286449 -0.0640009 0.0878971 -0.0766583 -0.5988931 0.6378674 -0.1902143 -0.1738061 -0.2244217 0.3929778 0.1484771 -0.1805671 0.1239631 0.3368561 0.3181488 0.0025897 0.0173486 0.016642 0.2910719 0.0367261 -0.0270449 0.0786247 0.2011039 65.2892232|4.4469699|58.8445288|-1.847101|-0.1029133|60.7889429 0.000013548 0.000043846 -0.000010677 -0.000023838 0.000000733 0.000026287 -0.000001620 -0.000035654 -0.000017085 0.000048847 0.000045018 0.000011249 0.000017176 -0.000045576 -0.000027614 -0.000016236 0.000046186 0.000089451 0.000041641 -0.000011654 -0.000071939 0.000001148 0.000009512 0.000033166 -0.000007069 0.000020309 -0.000019660 -0.000018976 0.000001843 -0.000001589 -0.000031930 -0.000033605 -0.000061047 0.000018288 -0.000002558 0.000028381 0.000028471 -0.000019164 0.000013588 -0.000006326 0.000006295 -0.000008908 -0.000015240 0.000002435 0.000031224 -0.000012468 -0.000011651 0.000005721 0.000014742 -0.000012898 -0.000013669 -0.000005472 0.000003257 -0.000011328 -0.000049251 -0.000028974 0.000021774 -0.000006488 0.000001220 0.000003346 0.000011051 0.000021079 -0.000020672 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.0344,1.8242,-.9892;.9934,1.9963,-1.0162;-.1583,1.696,-.0472;2.7405,.7626,-.3414;-2.364,-.7268,1.7245;-2.4542,-1.1216,.8189;-2.354,-1.8045,-.7145;-3.04,-1.6925,-1.3782;-2.5211,-1.4449,2.344;-1.5058,-1.4962,-1.1298;2.851,1.6339,-.7652;3.4122,1.4918,-1.5329;-.0377,-.8513,-1.6516;.6895,-1.0878,-1.0562;-.0778,.1293,-1.5755;-.1445,.7385,1.7295;-.114,1.3128,2.5005;-.9836,.2083,1.7947;1.8977,-.649,.5558;1.2121,-.1986,1.0997;2.3348,-1.2843,1.1303; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.0344,1.8242,-.9892;.9934,1.9963,-1.0162;-.1583,1.696,-.0472;2.7405,.7626,-.3414;-2.364,-.7268,1.7245;-2.4542,-1.1216,.8189;-2.354,-1.8045,-.7145;-3.04,-1.6925,-1.3782;-2.5211,-1.4449,2.344;-1.5058,-1.4962,-1.1298;2.851,1.6339,-.7652;3.4122,1.4918,-1.5329;-.0377,-.8513,-1.6516;.6895,-1.0878,-1.0562;-.0778,.1293,-1.5755;-.1445,.7385,1.7295;-.114,1.3128,2.5005;-.9836,.2083,1.7947;1.8977,-.649,.5558;1.2121,-.1986,1.0997;2.3348,-1.2843,1.1303; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #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 7H2O-solo/ CONF80 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 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 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 245 A 238 A 238 364 245 35 35 382.8046354680 21 21 21 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) -0.0173968973 0.000000 0.974707 0.000000 0.970027 1.534778 0.000000 2.978165 2.242708 3.059514 0.000000 4.429921 5.118510 3.724783 5.704562 0.000000 4.259156 4.997555 3.736358 5.646392 0.992025 0.000000 4.352764 5.073636 4.185577 5.716825 2.666476 1.681558 0.000000 4.687239 5.477859 4.643013 6.365254 3.319136 2.344478 0.961140 0.000000 5.322356 5.956874 4.600599 6.306204 0.961275 1.560395 3.084080 3.766401 0.000000 3.662892 4.296134 3.630116 4.873893 3.078269 2.199426 0.993410 1.566501 3.619526 0.000000 2.831933 1.909230 3.094426 0.975227 6.242473 6.184544 6.238349 6.793039 6.928623 5.377074 0.000000 3.437363 2.524291 3.872624 1.550010 6.992648 6.839292 6.692038 7.196834 7.671881 5.768654 0.961456 0.000000 2.757176 3.094488 3.012821 3.469761 4.101863 3.466449 2.674289 3.129915 4.741756 1.686294 3.912371 4.172011 0.000000 2.985463 3.099314 3.079936 2.853333 4.145645 3.660622 3.145272 3.791868 4.690046 2.234168 3.487814 3.780829 0.969051 0.000000 1.796903 2.223989 2.190102 3.141138 4.104832 3.597982 3.108306 3.483169 4.879550 2.209083 3.390964 3.746769 0.984371 1.529580 0.000000 2.932989 3.227392 2.018379 3.551395 2.659564 3.102272 4.161891 4.894067 3.285219 3.875944 3.999851 4.884748 3.737731 3.433810 3.361358 0.000000 3.530159 3.749804 2.576792 4.065393 3.134394 3.772350 5.007048 5.712954 3.663724 4.796548 4.422645 5.360460 4.682830 4.365613 4.244507 0.961857 0.000000 3.376020 3.873842 2.507364 4.328850 1.668781 2.209877 3.496411 4.231934 2.323472 3.425029 4.825973 5.660656 3.727496 3.550580 3.490671 0.994707 1.572966 0.000000 3.460596 3.207306 3.176444 1.872903 4.419773 4.385478 4.585374 5.404708 4.832908 3.891467 2.804570 3.352480 2.942662 2.061830 3.008489 2.733750 3.417244 3.251459 0.000000 3.137251 3.056576 2.604427 2.310071 3.668550 3.791193 4.311238 5.143192 4.127762 3.747226 3.085781 3.824656 3.091478 2.389887 2.987971 1.765053 2.450613 2.338815 0.984181 0.000000 4.409871 4.143616 4.060084 2.553503 4.768926 4.801908 5.065368 5.945394 5.007831 4.461324 3.517914 3.995009 3.681671 2.743450 3.891042 3.255420 3.823509 3.698824 0.961609 1.562051 0.000000 H14O7 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 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0721,-.415,1.7251;-1.9858,-.3237,1.3984;-.654,.4317,1.5034;-2.7927,.0767,-.6554;2.727,1.2542,.1743;2.8009,.2685,.0902;2.7139,-1.3872,-.1901;3.1201,-2.0343,.3931;3.3189,1.6223,-.4877;1.7542,-1.6337,-.2609;-3.3747,-.0629,.1146;-3.9517,-.7977,-.1125;.0821,-1.8395,-.3342;-.3165,-1.2915,-1.027;-.3175,-1.4809,.4909;.1366,1.8441,.2975;.0045,2.7502,.5918;1.1187,1.692,.2559;-1.233,.4577,-1.6197;-.7355,1.0614,-1.0225;-1.202,.8483,-2.4979; 1.6534803 0.7975774 0.6991624 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= 238 RedAO= T EigKep= 3.80D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.320923074447 -535.320923074 1 5.336110687346e+02 -2.032059592957e+03 5.803403625774e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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. PT28.300S Mon Apr 24 13:50:51 2023 -19.14940 -19.14722 -19.13139 -19.12767 -19.12067 -19.10782 -19.10524 -1.04425 -1.03299 -1.02081 -1.01696 -1.00903 -0.99848 -0.98715 -0.56842 -0.56118 -0.54569 -0.54177 -0.53231 -0.51659 -0.51445 -0.45023 -0.43448 -0.41099 -0.40277 -0.39466 -0.37948 -0.36317 -0.34566 -0.34416 -0.32882 -0.32272 -0.32098 -0.30716 -0.29848 -0.00869 0.02248 0.03606 0.04215 0.05535 0.08412 0.09563 0.10765 0.11381 0.12507 0.12893 0.13697 0.14541 0.15331 0.15767 0.16475 0.18586 0.19388 0.19479 0.20015 0.20513 0.21620 0.22156 0.22652 0.23460 0.24235 0.25453 0.25680 0.26252 0.26949 0.27529 0.27580 0.28293 0.29982 0.30305 0.30896 0.33199 0.37316 0.38935 0.41545 0.44231 0.46186 0.49122 0.49517 0.49838 0.53367 0.54684 0.55943 0.56383 0.57795 0.58146 0.58375 0.60472 0.62265 0.63469 0.64255 0.91591 0.93492 0.94479 0.94858 0.95763 0.97973 0.99379 1.00281 1.00856 1.01482 1.03132 1.03337 1.04652 1.05130 1.05910 1.06425 1.07852 1.08893 1.10078 1.11447 1.12290 1.21099 1.22122 1.24241 1.25293 1.27618 1.29384 1.30619 1.32090 1.33551 1.34246 1.34411 1.35804 1.37278 1.40043 1.40408 1.42529 1.43471 1.46199 1.48623 1.50134 1.55044 1.56778 1.57294 1.59462 1.61383 1.64113 1.66289 1.66774 1.71033 1.73315 1.75534 1.76450 1.80064 1.81905 1.84808 2.00720 2.01508 2.01905 2.02529 2.03547 2.15933 2.16677 2.25190 2.27165 2.30151 2.31178 2.31472 2.35473 2.40937 2.46623 2.47722 2.48337 2.49748 2.50345 2.60435 2.65624 2.66656 2.69403 2.70324 2.73461 2.76733 2.78032 2.80531 3.05927 3.08332 3.09413 3.10218 3.11050 3.12010 3.13375 3.13757 3.14607 3.15415 3.16719 3.18358 3.19736 3.20732 3.28224 3.29921 3.30462 3.30992 3.31532 3.35104 3.39367 3.66999 3.67486 3.69503 3.70401 3.72156 3.74131 3.76921 3.88588 3.89164 3.89398 3.90423 3.90535 3.93256 3.94693 4.96081 4.97678 4.99112 4.99577 4.99917 5.02520 5.05237 5.34354 5.36852 5.38473 5.41121 5.42058 5.46094 5.47518 5.64246 5.64711 5.65174 5.66020 5.67499 5.68052 5.69475 49.85891 49.86957 49.87692 49.89928 49.92148 49.92612 49.96420 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.630773 0.348926 0.310705 0.350161 -0.694150 0.424649 -0.712714 0.275194 0.270105 0.430734 -0.623017 0.263432 -0.650388 0.306646 0.354315 -0.750943 0.297641 0.443464 -0.694630 0.382109 0.298533 -0.00000 0.4615 2.8218 -3.0622 4.1896 -41.9090 -41.1190 -46.9034 3.3016 5.0468 -3.8617 1.4015 2.1914 -3.5929 3.3016 5.0468 -3.8617 8.9903 31.8477 -32.0160 9.1319 -24.8291 -12.8959 -3.6875 11.5102 6.1056 -14.3808 -1084.1224 -430.0831 -272.5929 104.8111 24.4937 -15.9571 -6.2914 35.0516 -11.5060 -226.4037 -254.1395 -121.3226 -50.5863 7.1841 -8.9291 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF80 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3209231 RMSD=4.042e-09 Dipole=0.5190292,-0.7662143,1.364004 Quadrupole=3.2580345,-6.4840579,3.2260234,-0.7521873,-0.6141813,-1.1442805 PG=C01 [X(H14O7)] 0 0.0343835457 1.8241626662 -0.9892416617 0 0.9933837981 1.99633932 -1.0162064297 0 -0.1583118734 1.6959694526 -0.0472289072 0 2.7404658748 0.7626050199 -0.3414144945 0 -2.3640020677 -0.7268092109 1.7245176833 0 -2.4542454766 -1.1216231419 0.8189287975 0 -2.353951205 -1.8044610157 -0.7144699474 0 -3.0400046616 -1.692515918 -1.3782383928 0 -2.5210700614 -1.4448663113 2.3440123879 0 -1.5058345184 -1.4961899226 -1.1298374569 0 2.8510261879 1.6339445325 -0.7652205187 0 3.4121723269 1.4918081445 -1.5328856196 0 -0.0376666481 -0.8513104334 -1.651566183 0 0.6894529458 -1.0877765107 -1.0562169321 0 -0.0778163 0.1292947576 -1.5754948945 0 -0.1444988386 0.7384759 1.7295286204 0 -0.1140269251 1.3127627578 2.5005242796 0 -0.9836195037 0.2083125623 1.7946778315 0 1.897742328 -0.6489787606 0.555811385 0 1.2121471795 -0.1986386696 1.0996551056 0 2.3347953742 -1.2843312141 1.1302716839 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.0344,1.8242,-.9892;.9934,1.9963,-1.0162;-.1583,1.696,-.0472;2.7405,.7626,-.3414;-2.364,-.7268,1.7245;-2.4542,-1.1216,.8189;-2.354,-1.8045,-.7145;-3.04,-1.6925,-1.3782;-2.5211,-1.4449,2.344;-1.5058,-1.4962,-1.1298;2.851,1.6339,-.7652;3.4122,1.4918,-1.5329;-.0377,-.8513,-1.6516;.6895,-1.0878,-1.0562;-.0778,.1293,-1.5755;-.1445,.7385,1.7295;-.114,1.3128,2.5005;-.9836,.2083,1.7947;1.8977,-.649,.5558;1.2121,-.1986,1.0997;2.3348,-1.2843,1.1303; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-solo/ CONF80 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 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 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 245 A 238 A 238 364 245 35 35 382.8046354680 21 21 21 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) -0.0173968973 0.000000 0.974707 0.000000 0.970027 1.534778 0.000000 2.978165 2.242708 3.059514 0.000000 4.429921 5.118510 3.724783 5.704562 0.000000 4.259156 4.997555 3.736358 5.646392 0.992025 0.000000 4.352764 5.073636 4.185577 5.716825 2.666476 1.681558 0.000000 4.687239 5.477859 4.643013 6.365254 3.319136 2.344478 0.961140 0.000000 5.322356 5.956874 4.600599 6.306204 0.961275 1.560395 3.084080 3.766401 0.000000 3.662892 4.296134 3.630116 4.873893 3.078269 2.199426 0.993410 1.566501 3.619526 0.000000 2.831933 1.909230 3.094426 0.975227 6.242473 6.184544 6.238349 6.793039 6.928623 5.377074 0.000000 3.437363 2.524291 3.872624 1.550010 6.992648 6.839292 6.692038 7.196834 7.671881 5.768654 0.961456 0.000000 2.757176 3.094488 3.012821 3.469761 4.101863 3.466449 2.674289 3.129915 4.741756 1.686294 3.912371 4.172011 0.000000 2.985463 3.099314 3.079936 2.853333 4.145645 3.660622 3.145272 3.791868 4.690046 2.234168 3.487814 3.780829 0.969051 0.000000 1.796903 2.223989 2.190102 3.141138 4.104832 3.597982 3.108306 3.483169 4.879550 2.209083 3.390964 3.746769 0.984371 1.529580 0.000000 2.932989 3.227392 2.018379 3.551395 2.659564 3.102272 4.161891 4.894067 3.285219 3.875944 3.999851 4.884748 3.737731 3.433810 3.361358 0.000000 3.530159 3.749804 2.576792 4.065393 3.134394 3.772350 5.007048 5.712954 3.663724 4.796548 4.422645 5.360460 4.682830 4.365613 4.244507 0.961857 0.000000 3.376020 3.873842 2.507364 4.328850 1.668781 2.209877 3.496411 4.231934 2.323472 3.425029 4.825973 5.660656 3.727496 3.550580 3.490671 0.994707 1.572966 0.000000 3.460596 3.207306 3.176444 1.872903 4.419773 4.385478 4.585374 5.404708 4.832908 3.891467 2.804570 3.352480 2.942662 2.061830 3.008489 2.733750 3.417244 3.251459 0.000000 3.137251 3.056576 2.604427 2.310071 3.668550 3.791193 4.311238 5.143192 4.127762 3.747226 3.085781 3.824656 3.091478 2.389887 2.987971 1.765053 2.450613 2.338815 0.984181 0.000000 4.409871 4.143616 4.060084 2.553503 4.768926 4.801908 5.065368 5.945394 5.007831 4.461324 3.517914 3.995009 3.681671 2.743450 3.891042 3.255420 3.823509 3.698824 0.961609 1.562051 0.000000 H14O7 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 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0721,-.415,1.7251;-1.9858,-.3237,1.3984;-.654,.4317,1.5034;-2.7927,.0767,-.6554;2.727,1.2542,.1743;2.8009,.2685,.0902;2.7139,-1.3872,-.1901;3.1201,-2.0343,.3931;3.3189,1.6223,-.4877;1.7542,-1.6337,-.2609;-3.3747,-.0629,.1146;-3.9517,-.7977,-.1125;.0821,-1.8395,-.3342;-.3165,-1.2915,-1.027;-.3175,-1.4809,.4909;.1366,1.8441,.2975;.0045,2.7502,.5918;1.1187,1.692,.2559;-1.233,.4577,-1.6197;-.7355,1.0614,-1.0225;-1.202,.8483,-2.4979; 1.6534803 0.7975774 0.6991624 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= 238 RedAO= T EigKep= 3.80D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.320923074447 -535.320923074 1 5.336110687346e+02 -2.032059592957e+03 5.803403625774e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.0996 174.64 0.0202 0.000 35 36 0.69941 -535.060017099 2 Singlet-A 7.3292 169.16 0.0271 0.000 34 36 0.69647 3 Singlet-A 7.6738 161.57 0.0269 0.000 32 36 0.58237 32 37 -0.18891 32 39 0.11279 33 36 0.28603 35 37 -0.12690 4 Singlet-A 7.7357 160.27 0.0497 0.000 31 36 -0.10395 32 36 -0.28473 33 36 0.59116 33 37 0.13703 33 38 -0.13559 34 37 -0.10005 5 Singlet-A 7.7843 159.27 0.0323 0.000 31 36 0.64635 31 37 0.21033 6 Singlet-A 8.0222 154.55 0.0176 0.000 30 36 0.27124 32 36 0.13580 35 37 0.60455 7 Singlet-A 8.0487 154.04 0.0672 0.000 29 36 -0.19678 30 36 0.57478 30 37 -0.12772 30 39 -0.10120 34 37 0.10548 35 37 -0.26608 8 Singlet-A 8.1135 152.81 0.0635 0.000 29 36 0.62839 29 38 0.11229 30 36 0.17268 35 37 -0.12078 9 Singlet-A 8.2436 150.40 0.0042 0.000 33 36 0.12794 33 38 0.11181 34 37 0.58560 34 38 -0.15705 35 38 -0.21468 10 Singlet-A 8.3733 148.07 0.0018 0.000 33 37 0.15293 33 38 -0.11256 34 37 0.31909 34 38 0.14534 35 38 0.54909 11 Singlet-A 8.4076 147.47 0.0193 0.000 32 36 -0.15158 32 37 -0.33938 32 39 0.23587 35 37 0.12884 35 39 0.46770 12 Singlet-A 8.4546 146.65 0.0228 0.000 33 36 0.11578 33 37 -0.30560 33 38 0.27964 33 40 0.12395 34 37 -0.13155 34 38 -0.32623 35 38 0.34392 35 39 0.11633 13 Singlet-A 8.5367 145.24 0.0216 0.000 28 36 -0.11621 32 36 0.14635 32 37 0.36839 32 38 0.11411 32 39 -0.19630 33 37 0.16425 35 39 0.46691 14 Singlet-A 8.5728 144.62 0.0330 0.000 31 37 -0.16850 32 37 0.13116 33 36 0.10536 33 37 -0.32306 33 38 0.20778 34 38 0.48832 34 40 0.10119 15 Singlet-A 8.6156 143.91 0.0039 0.000 31 36 -0.23228 31 37 0.54589 31 38 -0.16090 31 40 0.21210 33 37 -0.11329 34 38 0.17052 16 Singlet-A 8.7699 141.37 0.0242 0.000 28 36 0.46729 33 37 -0.11513 33 38 -0.11433 34 39 0.43375 17 Singlet-A 8.7992 140.90 0.0034 0.000 28 36 -0.21161 32 37 -0.11317 33 37 0.25506 33 38 0.26598 33 40 0.18595 34 38 0.15393 34 39 0.46145 18 Singlet-A 8.8308 140.40 0.0125 0.000 28 36 0.39166 33 37 0.32421 33 38 0.29472 33 40 0.18842 34 39 -0.27209 19 Singlet-A 8.9493 138.54 0.0141 0.000 31 38 -0.10903 32 37 0.30435 32 39 0.39782 33 39 0.10018 35 40 0.41641 35 41 -0.10678 20 Singlet-A 8.9807 138.06 0.0187 0.000 29 36 0.12814 29 37 -0.25963 29 38 -0.16015 30 37 -0.16255 31 37 0.18525 31 38 0.50186 35 40 0.10037 PT1652.300S Mon Apr 24 13:54:18 2023 -19.14940 -19.14722 -19.13139 -19.12767 -19.12067 -19.10782 -19.10524 -1.04425 -1.03299 -1.02081 -1.01696 -1.00903 -0.99848 -0.98715 -0.56842 -0.56118 -0.54569 -0.54177 -0.53231 -0.51659 -0.51445 -0.45023 -0.43448 -0.41099 -0.40277 -0.39466 -0.37948 -0.36317 -0.34566 -0.34416 -0.32882 -0.32272 -0.32098 -0.30716 -0.29848 -0.00869 0.02248 0.03606 0.04215 0.05535 0.08412 0.09563 0.10765 0.11381 0.12507 0.12893 0.13697 0.14541 0.15331 0.15767 0.16475 0.18586 0.19388 0.19479 0.20015 0.20513 0.21620 0.22156 0.22652 0.23460 0.24235 0.25453 0.25680 0.26252 0.26949 0.27529 0.27580 0.28293 0.29982 0.30305 0.30896 0.33199 0.37316 0.38935 0.41545 0.44231 0.46186 0.49122 0.49517 0.49838 0.53367 0.54684 0.55943 0.56383 0.57795 0.58146 0.58375 0.60472 0.62265 0.63469 0.64255 0.91591 0.93492 0.94479 0.94858 0.95763 0.97973 0.99379 1.00281 1.00856 1.01482 1.03132 1.03337 1.04652 1.05130 1.05910 1.06425 1.07852 1.08893 1.10078 1.11447 1.12290 1.21099 1.22122 1.24241 1.25293 1.27618 1.29384 1.30619 1.32090 1.33551 1.34246 1.34411 1.35804 1.37278 1.40043 1.40408 1.42529 1.43471 1.46199 1.48623 1.50134 1.55044 1.56778 1.57294 1.59462 1.61383 1.64113 1.66289 1.66774 1.71033 1.73315 1.75534 1.76450 1.80064 1.81905 1.84808 2.00720 2.01508 2.01905 2.02529 2.03547 2.15933 2.16677 2.25190 2.27165 2.30151 2.31178 2.31472 2.35473 2.40937 2.46623 2.47722 2.48337 2.49748 2.50345 2.60435 2.65624 2.66656 2.69403 2.70324 2.73461 2.76733 2.78032 2.80531 3.05927 3.08332 3.09413 3.10218 3.11050 3.12010 3.13375 3.13757 3.14607 3.15415 3.16719 3.18358 3.19736 3.20732 3.28224 3.29921 3.30462 3.30992 3.31532 3.35104 3.39367 3.66999 3.67486 3.69503 3.70401 3.72156 3.74131 3.76921 3.88588 3.89164 3.89398 3.90423 3.90535 3.93256 3.94693 4.96081 4.97678 4.99112 4.99577 4.99917 5.02520 5.05237 5.34354 5.36852 5.38473 5.41121 5.42058 5.46094 5.47518 5.64246 5.64711 5.65174 5.66020 5.67499 5.68052 5.69475 49.85891 49.86957 49.87692 49.89928 49.92148 49.92612 49.96420 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.630773 0.348926 0.310705 0.350161 -0.694150 0.424649 -0.712714 0.275194 0.270105 0.430734 -0.623017 0.263432 -0.650388 0.306646 0.354315 -0.750943 0.297641 0.443464 -0.694630 0.382109 0.298533 -0.00000 0.4615 2.8218 -3.0622 4.1896 -41.9090 -41.1190 -46.9034 3.3016 5.0468 -3.8617 1.4015 2.1914 -3.5929 3.3016 5.0468 -3.8617 8.9903 31.8477 -32.0160 9.1319 -24.8291 -12.8959 -3.6875 11.5102 6.1056 -14.3808 -1084.1224 -430.0831 -272.5929 104.8111 24.4937 -15.9571 -6.2914 35.0516 -11.5060 -226.4037 -254.1395 -121.3226 -50.5863 7.1841 -8.9291 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF80 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3209231 RMSD=4.042e-09 PG=C01 [X(H14O7)] 0 0.0343835457 1.8241626662 -0.9892416617 0 0.9933837981 1.99633932 -1.0162064297 0 -0.1583118734 1.6959694526 -0.0472289072 0 2.7404658748 0.7626050199 -0.3414144945 0 -2.3640020677 -0.7268092109 1.7245176833 0 -2.4542454766 -1.1216231419 0.8189287975 0 -2.353951205 -1.8044610157 -0.7144699474 0 -3.0400046616 -1.692515918 -1.3782383928 0 -2.5210700614 -1.4448663113 2.3440123879 0 -1.5058345184 -1.4961899226 -1.1298374569 0 2.8510261879 1.6339445325 -0.7652205187 0 3.4121723269 1.4918081445 -1.5328856196 0 -0.0376666481 -0.8513104334 -1.651566183 0 0.6894529458 -1.0877765107 -1.0562169321 0 -0.0778163 0.1292947576 -1.5754948945 0 -0.1444988386 0.7384759 1.7295286204 0 -0.1140269251 1.3127627578 2.5005242796 0 -0.9836195037 0.2083125623 1.7946778315 0 1.897742328 -0.6489787606 0.555811385 0 1.2121471795 -0.1986386696 1.0996551056 0 2.3347953742 -1.2843312141 1.1302716839 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.0344,1.8242,-.9892;.9934,1.9963,-1.0162;-.1583,1.696,-.0472;2.7405,.7626,-.3414;-2.364,-.7268,1.7245;-2.4542,-1.1216,.8189;-2.354,-1.8045,-.7145;-3.04,-1.6925,-1.3782;-2.5211,-1.4449,2.344;-1.5058,-1.4962,-1.1298;2.851,1.6339,-.7652;3.4122,1.4918,-1.5329;-.0377,-.8513,-1.6516;.6895,-1.0878,-1.0562;-.0778,.1293,-1.5755;-.1445,.7385,1.7295;-.114,1.3128,2.5005;-.9836,.2083,1.7947;1.8977,-.649,.5558;1.2121,-.1986,1.0997;2.3348,-1.2843,1.1303; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #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 7H2O-solo/ CONF80 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 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 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 441 A 399 A 399 560 441 35 35 382.8046354680 21 21 21 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) -0.0173968973 0.000000 0.974707 0.000000 0.970027 1.534778 0.000000 2.978165 2.242708 3.059514 0.000000 4.429921 5.118510 3.724783 5.704562 0.000000 4.259156 4.997555 3.736358 5.646392 0.992025 0.000000 4.352764 5.073636 4.185577 5.716825 2.666476 1.681558 0.000000 4.687239 5.477859 4.643013 6.365254 3.319136 2.344478 0.961140 0.000000 5.322356 5.956874 4.600599 6.306204 0.961275 1.560395 3.084080 3.766401 0.000000 3.662892 4.296134 3.630116 4.873893 3.078269 2.199426 0.993410 1.566501 3.619526 0.000000 2.831933 1.909230 3.094426 0.975227 6.242473 6.184544 6.238349 6.793039 6.928623 5.377074 0.000000 3.437363 2.524291 3.872624 1.550010 6.992648 6.839292 6.692038 7.196834 7.671881 5.768654 0.961456 0.000000 2.757176 3.094488 3.012821 3.469761 4.101863 3.466449 2.674289 3.129915 4.741756 1.686294 3.912371 4.172011 0.000000 2.985463 3.099314 3.079936 2.853333 4.145645 3.660622 3.145272 3.791868 4.690046 2.234168 3.487814 3.780829 0.969051 0.000000 1.796903 2.223989 2.190102 3.141138 4.104832 3.597982 3.108306 3.483169 4.879550 2.209083 3.390964 3.746769 0.984371 1.529580 0.000000 2.932989 3.227392 2.018379 3.551395 2.659564 3.102272 4.161891 4.894067 3.285219 3.875944 3.999851 4.884748 3.737731 3.433810 3.361358 0.000000 3.530159 3.749804 2.576792 4.065393 3.134394 3.772350 5.007048 5.712954 3.663724 4.796548 4.422645 5.360460 4.682830 4.365613 4.244507 0.961857 0.000000 3.376020 3.873842 2.507364 4.328850 1.668781 2.209877 3.496411 4.231934 2.323472 3.425029 4.825973 5.660656 3.727496 3.550580 3.490671 0.994707 1.572966 0.000000 3.460596 3.207306 3.176444 1.872903 4.419773 4.385478 4.585374 5.404708 4.832908 3.891467 2.804570 3.352480 2.942662 2.061830 3.008489 2.733750 3.417244 3.251459 0.000000 3.137251 3.056576 2.604427 2.310071 3.668550 3.791193 4.311238 5.143192 4.127762 3.747226 3.085781 3.824656 3.091478 2.389887 2.987971 1.765053 2.450613 2.338815 0.984181 0.000000 4.409871 4.143616 4.060084 2.553503 4.768926 4.801908 5.065368 5.945394 5.007831 4.461324 3.517914 3.995009 3.681671 2.743450 3.891042 3.255420 3.823509 3.698824 0.961609 1.562051 0.000000 H14O7 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 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0721,-.415,1.7251;-1.9858,-.3237,1.3984;-.654,.4317,1.5034;-2.7927,.0767,-.6554;2.727,1.2542,.1743;2.8009,.2685,.0902;2.7139,-1.3872,-.1901;3.1201,-2.0343,.3931;3.3189,1.6223,-.4877;1.7542,-1.6337,-.2609;-3.3747,-.0629,.1146;-3.9517,-.7977,-.1125;.0821,-1.8395,-.3342;-.3165,-1.2915,-1.027;-.3175,-1.4809,.4909;.1366,1.8441,.2975;.0045,2.7502,.5918;1.1187,1.692,.2559;-1.233,.4577,-1.6197;-.7355,1.0614,-1.0225;-1.202,.8483,-2.4979; 1.6534803 0.7975774 0.6991624 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= 399 RedAO= T EigKep= 2.33D-04 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 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= 441 441 441 441 441 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.326601127581 -535.342871803755 -0.016270676174 -535.342978361320 -0.000106557565 -535.343039074257 -0.000060712938 -535.343053864164 -0.000014789906 -535.343054013049 -0.000000148886 -535.343054046450 -0.000000033401 -535.343054049909 -0.000000003458 -535.343054049952 -0.000000000043 -535.343054050 9 5.335498449369e+02 -2.032135146101e+03 5.804550085434e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223874 LenY= 11324028952 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. PT524.300S Mon Apr 24 13:55:24 2023 -19.14707 -19.14506 -19.13038 -19.12690 -19.11993 -19.10721 -19.10537 -1.04123 -1.03013 -1.01859 -1.01453 -1.00702 -0.99662 -0.98536 -0.56518 -0.55829 -0.54341 -0.53934 -0.53025 -0.51503 -0.51277 -0.44866 -0.43363 -0.40988 -0.40298 -0.39413 -0.37973 -0.36344 -0.34428 -0.34264 -0.32835 -0.32260 -0.32071 -0.30705 -0.29904 -0.00880 0.02198 0.03535 0.04180 0.05448 0.08324 0.09499 0.10807 0.11392 0.12454 0.12859 0.13605 0.14551 0.15222 0.15675 0.16287 0.18443 0.19119 0.19225 0.19758 0.20230 0.21446 0.21668 0.22367 0.23164 0.23854 0.25076 0.25547 0.25747 0.26239 0.27173 0.27302 0.28091 0.29390 0.30104 0.30348 0.32586 0.36351 0.37890 0.40237 0.42467 0.44155 0.47104 0.47241 0.47707 0.49201 0.50824 0.51508 0.51988 0.53974 0.54687 0.55520 0.56449 0.57315 0.57901 0.60085 0.60687 0.60777 0.61783 0.62796 0.63485 0.66702 0.69402 0.71687 0.72254 0.74038 0.76089 0.76984 0.77988 0.78584 0.80179 0.80796 0.82065 0.83173 0.83641 0.84479 0.85585 0.85733 0.87649 0.88311 0.89155 0.90521 0.90736 0.93102 0.93539 0.94592 0.95143 0.96262 0.96735 0.98992 0.99873 1.01374 1.01844 1.03086 1.03623 1.04256 1.05184 1.05949 1.06737 1.08536 1.08952 1.10376 1.10859 1.12047 1.12275 1.13631 1.15927 1.16028 1.17162 1.18658 1.19923 1.20169 1.21970 1.22782 1.24235 1.25635 1.29386 1.29746 1.31032 1.31555 1.33962 1.34115 1.34682 1.35507 1.37525 1.38678 1.40813 1.42837 1.44975 1.46591 1.48245 1.50875 1.52440 1.53765 1.55212 1.56135 1.56986 1.57741 1.59448 1.60782 1.63346 1.64925 1.70527 1.73995 1.77081 1.79202 1.83267 1.83624 1.87913 1.88397 1.96032 1.96811 2.02110 2.03497 2.03967 2.14345 2.16634 2.21749 2.22556 2.23633 2.31118 2.64977 2.68278 2.70369 2.71039 2.71782 2.75002 2.76334 2.77355 2.79883 2.84674 2.87175 2.89967 2.91600 2.97510 3.07762 3.09478 3.13128 3.13876 3.14991 3.16405 3.19387 3.19711 3.23723 3.25870 3.28029 3.29011 3.30406 3.32029 3.33307 3.34154 3.35116 3.37525 3.38503 3.40792 3.41978 3.43315 3.44453 3.45081 3.46108 3.46833 3.47600 3.48800 3.51810 3.52662 3.53374 3.54002 3.56122 3.57266 3.63076 3.76700 3.77002 3.81537 3.83076 3.84673 3.88711 3.97671 3.98480 3.99742 4.01366 4.03225 4.04790 4.11090 4.12322 4.13422 4.16531 4.18362 4.19052 4.21767 4.23067 4.29122 4.30763 4.31533 4.33872 4.33981 4.35546 4.37046 4.40530 4.61798 4.62654 4.63643 4.64539 4.65110 4.71748 4.74298 4.80340 4.81319 4.84176 4.84461 4.85775 4.87440 4.89797 5.04164 5.04695 5.08402 5.09956 5.10684 5.12134 5.13314 5.14587 5.15481 5.17318 5.18956 5.19496 5.22102 5.23408 5.24403 5.25941 5.27710 5.28110 5.28825 5.30629 5.31802 5.32103 5.34383 5.35948 5.38210 5.40463 5.41435 5.42084 5.43445 5.45911 5.46634 5.48327 5.50042 5.51014 5.51617 5.52513 5.56339 5.57410 5.58911 5.59135 5.59833 5.60585 5.61855 5.63530 5.64466 5.67272 5.67530 5.72546 5.73912 5.77403 5.77659 5.78732 5.79965 5.81426 5.86699 5.91245 6.91919 6.93720 6.95482 6.95725 6.98340 6.98512 6.99423 7.01721 7.02752 7.05461 7.06887 7.07630 7.08848 7.13911 14.33752 14.35523 14.35862 14.37132 14.37274 14.37505 14.39049 14.40437 14.40823 14.41251 14.42502 14.42965 14.43399 14.43814 14.44370 14.45147 14.45945 14.46802 14.47981 14.48682 14.49952 14.64875 14.65847 14.66474 14.67195 14.67291 14.68758 14.71246 15.03437 15.05001 15.05375 15.05963 15.07242 15.09910 15.10902 49.97770 50.00274 50.00542 50.01870 50.03244 50.05234 50.07381 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.620088 0.339331 0.294364 0.371496 -0.712853 0.479849 -0.736332 0.233183 0.229689 0.494700 -0.614048 0.227058 -0.683195 0.281038 0.380057 -0.723236 0.248201 0.495519 -0.651219 0.406573 0.259915 -0.00000 0.4497 2.6775 -2.8491 3.9355 -41.5737 -40.8994 -46.3964 3.1717 4.6653 -3.6696 1.3828 2.0571 -3.4399 3.1717 4.6653 -3.6696 8.5588 30.5356 -30.6967 8.9432 -23.6411 -11.6689 -3.5834 10.6732 6.2554 -13.6937 -1077.9325 -428.2108 -269.0893 100.2802 19.1215 -15.1016 -5.4700 34.0300 -12.2609 -225.8712 -252.4563 -120.6775 -48.3486 6.9025 -8.1688 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF80 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.343054 RMSD=7.454e-09 Dipole=0.4774047,-0.7105017,1.2902236 Quadrupole=3.0330271,-6.1009212,3.0678941,-0.6512662,-0.6232377,-1.1288497 PG=C01 [X(H14O7)] 0 0.0343835457 1.8241626662 -0.9892416617 0 0.9933837981 1.99633932 -1.0162064297 0 -0.1583118734 1.6959694526 -0.0472289072 0 2.7404658748 0.7626050199 -0.3414144945 0 -2.3640020677 -0.7268092109 1.7245176833 0 -2.4542454766 -1.1216231419 0.8189287975 0 -2.353951205 -1.8044610157 -0.7144699474 0 -3.0400046616 -1.692515918 -1.3782383928 0 -2.5210700614 -1.4448663113 2.3440123879 0 -1.5058345184 -1.4961899226 -1.1298374569 0 2.8510261879 1.6339445325 -0.7652205187 0 3.4121723269 1.4918081445 -1.5328856196 0 -0.0376666481 -0.8513104334 -1.651566183 0 0.6894529458 -1.0877765107 -1.0562169321 0 -0.0778163 0.1292947576 -1.5754948945 0 -0.1444988386 0.7384759 1.7295286204 0 -0.1140269251 1.3127627578 2.5005242796 0 -0.9836195037 0.2083125623 1.7946778315 0 1.897742328 -0.6489787606 0.555811385 0 1.2121471795 -0.1986386696 1.0996551056 0 2.3347953742 -1.2843312141 1.1302716839