Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF49 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:-1.0812,1.9295,-.759;-.2656,1.8923,-.1775;-1.6556,2.5912,-.3719;2.2962,1.1347,-2.1454;-2.047,-1.396,1.5247;-2.0961,-1.184,.5687;-1.8135,-.5415,-1.0336;-2.3854,-.6561,-1.794;-2.6179,-.7608,1.9599;-1.5973,.4317,-.9661;2.5491,.7014,-1.3286;2.0545,-.1477,-1.3183;.9827,-1.4999,-.9978;.9964,-1.5049,-.0286;.0654,-1.2771,-1.2087;.5725,-.9363,1.8058;-.3932,-1.1329,1.8157;.9619,-1.4049,2.5452;1.0471,1.7032,.72;1.718,1.4615,.0451;.9407,.8988,1.251; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071350/Gau-14557.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071350/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF49/ #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/ CONF49 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 1 1 1 2 4 5 5 5 6 7 7 11 11 12 13 13 16 16 19 19 2 3 10 19 11 6 9 17 7 8 10 12 20 13 14 15 17 18 20 21 1.0025 0.9579 1.5977 1.6013 0.9586 0.9805 0.9585 1.6997 1.7493 0.9583 0.9992 0.9827 1.7764 1.755 0.9692 0.9673 0.9856 0.9581 0.9819 0.9697 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 2 2 3 6 6 9 5 6 6 8 4 4 12 12 12 14 17 2 2 20 11 1 1 1 5 5 5 6 7 7 7 11 11 11 13 13 13 16 19 19 19 20 3 10 10 9 17 17 7 8 10 10 12 20 20 14 15 15 18 20 21 21 19 106.2046 107.649 120.4172 105.6397 100.4962 113.5264 164.6806 125.9068 109.3172 107.4082 105.4687 109.9987 97.2464 100.2529 111.2139 103.4566 107.0241 101.7641 108.359 104.3107 163.0552 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 A22 A23 A24 A25 A26 A27 A28 A29 1 1 11 5 1 1 11 5 2 10 12 17 2 10 12 17 19 7 13 16 19 7 13 16 4 9 1 1 4 9 1 1 -1 -1 -1 -1 -2 -2 -2 -2 177.9035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.8672 170.5352 171.5058 184.5244 187.5089 188.6743 186.5773 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 2 2 3 3 3 3 10 10 9 17 6 9 5 5 4 4 20 20 4 12 2 21 1 1 1 1 1 1 1 1 5 5 5 5 6 6 11 11 11 11 11 11 19 19 7 7 7 7 19 19 19 19 6 6 16 16 7 7 13 13 13 13 20 20 20 20 6 8 6 8 20 21 20 21 7 7 18 18 8 10 14 15 14 15 19 19 11 11 57.9138 -160.4652 -62.5676 79.0533 -148.95 102.2233 81.0435 -27.7833 91.9586 -26.2992 -155.9615 93.3801 -172.2443 -42.063 -150.6323 -43.7548 -39.8424 67.035 83.0776 -26.3362 -47.0475 65.6059 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 364 245 392.5024206541 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= 2.80D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 35 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00157 0.00253 0.00336 0.00555 0.00564 0.00899 0.00933 0.01452 0.01683 0.01916 0.02230 0.02475 0.02971 0.03221 0.04010 0.04243 0.04475 0.04921 0.05822 0.06120 0.06480 0.06898 0.07573 0.08132 0.08826 0.08926 0.09882 0.10916 0.12450 0.13400 0.14684 0.15443 0.15793 0.16073 0.17852 0.19652 0.22441 0.26312 0.30887 0.44240 0.47497 0.49641 0.50400 0.50834 0.52085 0.53015 0.53635 0.54406 0.55774 0.55831 0.55924 0.56372 0.57753 1.66074 2.56468 3.92172 -1.28671462e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.88787 1.81506 3.12723 3.11898 1.81522 1.85404 1.81655 3.29422 3.37446 1.81723 1.88077 1.85963 3.43605 3.35372 1.83795 1.83653 1.86188 1.81719 1.85156 1.83823 1.86872 1.89763 2.24245 1.85617 1.82236 2.13589 2.88003 2.20601 1.86512 1.87570 1.86709 2.23014 1.70489 1.76332 2.00166 1.81072 1.87118 1.84967 1.92085 1.82426 2.82122 3.09079 3.06676 2.99296 2.94900 3.25686 3.33912 3.41083 3.33411 1.07953 -2.74644 -1.16869 1.28852 -2.43273 1.90911 1.37272 -0.56862 2.06479 -0.21570 -2.78319 1.44711 3.02908 -1.02327 -3.12199 -1.24266 -0.82012 1.05921 2.09904 0.03065 -1.19948 0.82990 -0.00001 -0.00001 -0.00000 -0.00002 0.00000 0.00003 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00004 -0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00004 0.00002 -0.00006 -0.00002 0.00003 0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00002 -0.00003 0.00009 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00010 -0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00004 -0.00000 0.00004 0.00002 0.00002 -0.00000 0.00003 0.00000 0.00005 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00000 0.00002 0.00005 0.00005 0.00021 -0.00026 0.00000 0.00004 -0.00000 0.00063 -0.00041 0.00002 -0.00003 -0.00002 -0.00021 0.00047 0.00002 0.00002 -0.00004 0.00001 -0.00001 -0.00001 -0.00028 -0.00013 -0.00060 -0.00005 -0.00018 0.00033 -0.00015 -0.00004 -0.00011 0.00001 -0.00001 0.00009 0.00044 0.00006 -0.00039 -0.00007 -0.00011 -0.00024 0.00012 0.00005 -0.00036 0.00014 0.00001 -0.00001 0.00015 -0.00008 -0.00018 0.00017 -0.00016 0.00029 0.00009 0.00163 0.00143 -0.00100 -0.00102 0.00029 0.00026 -0.00056 -0.00082 -0.00020 -0.00018 0.00071 0.00057 0.00001 -0.00015 0.00040 0.00023 0.00013 -0.00033 0.00012 0.00017 -0.00002 -0.00002 -0.00010 -0.00003 -0.00001 -0.00000 -0.00000 -0.00002 0.00013 -0.00001 0.00002 0.00001 0.00043 -0.00013 0.00000 0.00002 0.00000 0.00000 -0.00004 0.00001 0.00020 -0.00002 0.00001 0.00003 -0.00010 0.00034 -0.00012 0.00015 -0.00005 -0.00001 0.00008 0.00004 0.00018 0.00002 0.00000 -0.00004 -0.00006 -0.00002 0.00011 -0.00007 0.00007 0.00000 0.00012 -0.00030 0.00018 0.00009 -0.00014 -0.00004 0.00011 0.00012 0.00025 -0.00028 -0.00015 0.00008 0.00014 -0.00009 -0.00003 -0.00008 -0.00044 0.00057 0.00038 0.00035 0.00042 -0.00000 -0.00007 0.00011 0.00005 -0.00007 -0.00037 0.00020 0.00028 0.00002 0.00003 0.00010 -0.00029 -0.00001 0.00004 -0.00000 0.00061 -0.00028 0.00002 -0.00002 -0.00002 0.00022 0.00033 0.00002 0.00003 -0.00004 0.00002 -0.00005 0.00000 -0.00008 -0.00016 -0.00058 -0.00002 -0.00028 0.00067 -0.00027 0.00011 -0.00016 0.00001 0.00007 0.00013 0.00062 0.00008 -0.00039 -0.00011 -0.00017 -0.00026 0.00023 -0.00002 -0.00029 0.00014 0.00013 -0.00030 0.00033 0.00001 -0.00032 0.00013 -0.00005 0.00041 0.00034 0.00135 0.00129 -0.00092 -0.00089 0.00020 0.00023 -0.00064 -0.00126 0.00037 0.00020 0.00106 0.00099 0.00001 -0.00022 0.00051 0.00028 0.00006 -0.00070 0.00032 0.00046 1.88789 1.81509 3.12734 3.11869 1.81521 1.85408 1.81655 3.29483 3.37417 1.81724 1.88076 1.85962 3.43627 3.35405 1.83797 1.83657 1.86185 1.81721 1.85152 1.83823 1.86864 1.89747 2.24186 1.85615 1.82208 2.13656 2.87975 2.20613 1.86496 1.87571 1.86716 2.23027 1.70551 1.76339 2.00127 1.81061 1.87102 1.84941 1.92108 1.82424 2.82093 3.09092 3.06690 2.99266 2.94933 3.25688 3.33880 3.41096 3.33406 1.07994 -2.74610 -1.16734 1.28981 -2.43365 1.90823 1.37292 -0.56839 2.06415 -0.21696 -2.78282 1.44732 3.03014 -1.02228 -3.12198 -1.24288 -0.81961 1.05949 2.09910 0.02995 -1.19916 0.83035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000025 0.001496 0.000573 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.359367e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 4 5 5 5 6 7 7 11 11 12 13 13 16 16 19 19 2 3 10 19 11 6 9 17 7 8 10 12 20 13 14 15 17 18 20 21 0.999 0.9605 1.6549 1.6505 0.9606 0.9811 0.9613 1.7432 1.7857 0.9616 0.9953 0.9841 1.8183 1.7747 0.9726 0.9719 0.9853 0.9616 0.9798 0.9727 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 3 6 6 9 5 6 6 8 4 4 12 12 12 14 17 2 2 20 11 1 1 1 5 5 5 6 7 7 7 11 11 11 13 13 13 16 19 19 19 20 3 10 10 9 17 17 7 8 10 10 12 20 20 14 15 15 18 20 21 21 19 107.0698 108.7263 128.4828 106.3506 104.4134 122.3776 165.0135 126.3952 106.8634 107.4697 106.9763 127.7779 97.683 101.0305 114.6865 103.7467 107.2109 105.9781 110.0567 104.5225 161.6441 -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 = 0.0001|-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 = 0.0001 A22 A23 A24 A25 A26 A27 A28 1 1 11 5 1 1 11 2 10 12 17 2 10 12 19 7 13 16 19 7 13 4 9 1 1 4 9 1 -1 -1 -1 -1 -2 -2 -2 177.089 -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 = 0.0 175.7125 171.4841 168.9651 186.6044 191.3176 195.4262 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 2 2 3 3 3 3 10 10 9 17 6 9 5 5 4 4 20 20 4 12 2 1 1 1 1 1 1 1 1 5 5 5 5 6 6 11 11 11 11 11 11 19 7 7 7 7 19 19 19 19 6 6 16 16 7 7 13 13 13 13 20 20 20 6 8 6 8 20 21 20 21 7 7 18 18 8 10 14 15 14 15 19 19 11 61.8527 -157.3593 -66.9612 73.8269 -139.3852 109.3841 78.651 -32.5797 118.3037 -12.3588 -159.4653 82.9136 173.5535 -58.6288 -178.8771 -71.1992 -46.9896 60.6883 120.2661 1.7562 -68.725 -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) -0.0182333433 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:-1.0812,1.9295,-.759;-.2655,1.8923,-.1775;-1.6556,2.5912,-.3719;2.2962,1.1347,-2.1454;-2.047,-1.396,1.5247;-2.0961,-1.184,.5687;-1.8135,-.5415,-1.0336;-2.3854,-.6561,-1.794;-2.6179,-.7608,1.9599;-1.5973,.4317,-.9661;2.5491,.7014,-1.3286;2.0545,-.1477,-1.3183;.9827,-1.4999,-.9977;.9964,-1.5049,-.0286;.0654,-1.2771,-1.2087;.5725,-.9362,1.8058;-.3932,-1.1329,1.8157;.9619,-1.4049,2.5452;1.0471,1.7032,.72;1.718,1.4615,.0451;.9407,.8988,1.251; 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1.3476568 0.9481877 0.8429963 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= 2.93D-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 1.39033465e+00 1.02098244e+00 -2.77425088e-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 -0.000003483 -0.000596115 -0.001335581 0.000739191 0.001052388 0.000962493 -0.002031586 0.003230477 0.000607485 0.000517273 0.001244892 -0.003636953 0.002201528 -0.001713271 0.000837514 -0.001086633 0.000692017 -0.002161913 0.002762545 -0.002850029 0.001013307 -0.002125000 -0.000645425 -0.002662166 -0.003118235 0.001434746 0.001723999 -0.000702393 0.000670825 -0.000891098 0.001468184 0.001390570 0.002595442 -0.000724066 -0.001932066 -0.001465919 0.002950473 -0.000266093 -0.001672754 -0.000499309 -0.000398577 0.003829302 -0.004287890 0.000227545 -0.000533571 0.002187731 0.002536775 -0.003899939 -0.001680813 -0.001198207 0.001263586 0.001565601 -0.001478929 0.002964967 -0.000313485 0.001299159 0.000280774 0.001899703 -0.000071758 -0.000195745 0.000280665 -0.002628923 0.002376769 0.004287890 0.001874133 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.323473337046 -535.323474731982 -0.000001394936 -535.323474715502 0.000000016480 -535.323474758842 -0.000000043341 -535.323474759373 -0.000000000531 -535.323474759388 -0.000000000015 -535.323474759388 0.000000000000 -535.323474759 7 5.336119855125e+02 -2.044434437478e+03 5.865575876977e+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) PT6148.400S Mon Apr 24 08:07:51 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 -0.704077 0.409227 0.275894 0.252623 -0.631101 0.389177 -0.781370 0.296131 0.259296 0.447115 -0.652017 0.386735 -0.615152 0.312751 0.337575 -0.747647 0.410791 0.297800 -0.679226 0.382931 0.352543 -0.00000 -19.14613 -19.14085 -19.14038 -19.12569 -19.11232 -19.10977 -19.10638 -1.04151 -1.03226 -1.02283 -1.01344 -1.00769 -0.99513 -0.98820 -0.56756 -0.56015 -0.54906 -0.53772 -0.53271 -0.52108 -0.51330 -0.44762 -0.43534 -0.41298 -0.39891 -0.38695 -0.38407 -0.35800 -0.34410 -0.33904 -0.33359 -0.32470 -0.31635 -0.30461 -0.30167 -0.00651 0.02659 0.03495 0.04521 0.05150 0.09246 0.10088 0.10901 0.11463 0.12261 0.13121 0.13699 0.14328 0.15684 0.16560 0.16846 0.18096 0.18263 0.19729 0.20082 0.21003 0.21711 0.22257 0.23065 0.24647 0.24966 0.25234 0.25798 0.26462 0.26782 0.27441 0.27946 0.29042 0.29860 0.30503 0.33178 0.34355 0.36197 0.37699 0.42519 0.43764 0.48466 0.48998 0.50444 0.51051 0.51476 0.53277 0.55218 0.56557 0.57746 0.58193 0.59158 0.61908 0.62168 0.63263 0.64495 0.90897 0.92290 0.93721 0.96519 0.98351 0.98669 0.99536 1.01372 1.02102 1.03380 1.03537 1.04252 1.05258 1.06308 1.06792 1.07284 1.08385 1.09396 1.10094 1.10823 1.11796 1.21408 1.23120 1.25412 1.26137 1.27320 1.29483 1.29698 1.32514 1.33813 1.34040 1.35806 1.37324 1.39544 1.40523 1.42744 1.43515 1.45677 1.46513 1.49091 1.51399 1.55178 1.56991 1.58070 1.60513 1.61345 1.63349 1.66272 1.67162 1.71258 1.73532 1.76508 1.78281 1.80787 1.82159 1.83707 2.00338 2.01683 2.02942 2.03045 2.03497 2.17465 2.22218 2.27120 2.29120 2.30433 2.31118 2.31754 2.35822 2.42342 2.45442 2.46848 2.47991 2.49754 2.51626 2.61979 2.64235 2.66771 2.68825 2.71546 2.73269 2.75552 2.77408 2.84341 3.06259 3.07459 3.09136 3.09888 3.11111 3.11904 3.12762 3.14437 3.15027 3.15633 3.17558 3.17906 3.20409 3.21307 3.28603 3.29946 3.30497 3.31749 3.32321 3.36908 3.38022 3.67595 3.67887 3.68970 3.70880 3.72662 3.74815 3.77366 3.87998 3.88506 3.90680 3.91469 3.91482 3.93011 3.94937 4.96967 4.97421 4.99149 4.99190 5.00488 5.01297 5.06177 5.36109 5.37170 5.37594 5.40162 5.41709 5.46419 5.47928 5.63321 5.64902 5.65833 5.66271 5.68454 5.70281 5.72978 49.85397 49.87045 49.89325 49.89803 49.91881 49.93809 49.96165 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 -0.701903 0.400612 0.280473 0.265648 -0.643705 0.385040 -0.756928 0.297395 0.268015 0.429532 -0.659504 0.368456 -0.614454 0.311066 0.344134 -0.724736 0.396834 0.295672 -0.654342 0.365275 0.347419 -0.00000 1.35255085e+00 7.99525564e-01 -1.64598023e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4378 2.0322 -0.4184 4.0154 -43.5714 -39.1348 -46.5603 1.8395 -6.2660 6.8498 -0.4826 3.9540 -3.4714 1.8395 -6.2660 6.8498 10.2880 -5.1297 7.1088 13.8807 28.1369 6.3968 17.0570 15.5594 -20.0228 1.3239 -797.0162 -422.5304 -412.5980 -14.8398 -94.3394 19.3954 15.8372 -8.3178 39.4117 -252.3619 -181.2404 -113.9803 28.9389 2.1782 10.0880 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3234748 3.01E-9 1.642E-5 1.6115164,-6.7729614,5.161445,-2.8373532,0.2253459,-3.4011408 C01 [X(H14O7)] -1.562003 0.1276699 0.198933 0.000038715 0.000023475 0.000027197 0.000023975 -0.000006129 -0.000013318 -0.000027408 -0.000020056 -0.000018866 0.000010838 0.000005595 0.000003456 -0.000000276 0.000027378 0.000027275 -0.000011551 -0.000032528 -0.000025869 -0.000010800 0.000005352 0.000004728 0.000008163 -0.000000762 -0.000002846 -0.000010760 -0.000003312 -0.000001857 -0.000011224 0.000012697 0.000015603 -0.000022960 -0.000005981 -0.000027599 0.000019087 -0.000019238 -0.000000471 0.000020890 0.000007626 -0.000025957 -0.000003489 -0.000005068 0.000015731 -0.000010898 -0.000002835 -0.000000779 0.000002165 0.000007636 -0.000009863 0.000017093 -0.000001803 0.000005829 -0.000003869 -0.000008728 0.000011110 -0.000019035 0.000005681 -0.000022969 -0.000020793 0.000013613 0.000037778 0.000012137 -0.000002614 0.000001686 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:-1.2289,1.9799,-.6841;-.3841,1.9458,-.1519;-1.747,2.7136,-.3438;2.8347,.9479,-2.1744;-2.0119,-1.4174,1.519;-2.1066,-1.1761,.5728;-1.8577,-.5507,-1.0812;-2.4289,-.701,-1.84;-2.7248,-.9714,1.9847;-1.7201,.4317,-1.0007;2.6494,.6448,-1.282;2.0737,-.1493,-1.3619;.9135,-1.4421,-.9983;.9513,-1.4581,-.0266;-.0134,-1.2214,-1.1898;.6295,-.9133,1.8157;-.3323,-1.1182,1.8771;1.0604,-1.3453,2.5589;1.0187,1.7054,.6838;1.7019,1.5026,.0114;.9541,.8951,1.218; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF49 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:-1.2289,1.9799,-.6841;-.3841,1.9458,-.1519;-1.747,2.7136,-.3438;2.8347,.9479,-2.1744;-2.0119,-1.4174,1.519;-2.1066,-1.1761,.5728;-1.8577,-.5507,-1.0812;-2.4289,-.701,-1.84;-2.7248,-.9714,1.9847;-1.7201,.4317,-1.0007;2.6494,.6448,-1.282;2.0737,-.1493,-1.3619;.9135,-1.4421,-.9983;.9513,-1.4581,-.0266;-.0134,-1.2214,-1.1898;.6295,-.9133,1.8157;-.3323,-1.1182,1.8771;1.0604,-1.3453,2.5589;1.0187,1.7054,.6838;1.7019,1.5026,.0114;.9541,.8951,1.218; Optimization 7H2O-solo/ CONF49 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/CONF49/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 1 1 1 2 4 5 5 5 6 7 7 11 11 12 13 13 16 16 19 19 2 3 10 19 11 6 9 17 7 8 10 12 20 13 14 15 17 18 20 21 0.999 0.9605 1.6549 1.6505 0.9606 0.9811 0.9613 1.7432 1.7857 0.9616 0.9953 0.9841 1.8183 1.7747 0.9726 0.9719 0.9853 0.9616 0.9798 0.9727 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 5 6 6 8 4 4 12 12 12 14 17 2 2 20 11 1 1 1 5 5 5 6 7 7 7 11 11 11 13 13 13 16 19 19 19 20 3 10 10 9 17 17 7 8 10 10 12 20 20 14 15 15 18 20 21 21 19 107.0698 108.7263 128.4828 106.3506 104.4134 122.3776 165.0135 126.3952 106.8634 107.4697 106.9763 127.7779 97.683 101.0305 114.6865 103.7467 107.2109 105.9781 110.0567 104.5225 161.6441 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A22 A23 A24 A25 A26 A27 A28 A29 1 1 11 5 1 1 11 5 2 10 12 17 2 10 12 17 19 7 13 16 19 7 13 16 4 9 1 1 4 9 1 1 -1 -1 -1 -1 -2 -2 -2 -2 177.089 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.7125 171.4841 168.9651 186.6044 191.3176 195.4262 191.0303 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 2 2 3 3 3 3 10 10 9 17 6 9 5 5 4 4 20 20 4 12 2 21 1 1 1 1 1 1 1 1 5 5 5 5 6 6 11 11 11 11 11 11 19 19 7 7 7 7 19 19 19 19 6 6 16 16 7 7 13 13 13 13 20 20 20 20 6 8 6 8 20 21 20 21 7 7 18 18 8 10 14 15 14 15 19 19 11 11 61.8527 -157.3593 -66.9612 73.8269 -139.3852 109.3841 78.651 -32.5797 118.3037 -12.3588 -159.4653 82.9136 173.5535 -58.6288 -178.8771 -71.1992 -46.9896 60.6883 120.2661 1.7562 -68.725 47.5497 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00027 0.00035 0.00089 0.00157 0.00277 0.00367 0.00397 0.00506 0.00768 0.00885 0.01103 0.01265 0.01399 0.01452 0.01518 0.01603 0.01689 0.01861 0.01994 0.02124 0.02244 0.02326 0.02513 0.02532 0.02722 0.02967 0.03082 0.03585 0.03703 0.05230 0.06950 0.07331 0.07938 0.08425 0.08909 0.10317 0.12771 0.15868 0.20129 0.25215 0.42094 0.42887 0.46194 0.46415 0.46922 0.47868 0.48343 0.49114 0.49286 0.54168 0.54227 0.54282 0.54494 0.54514 1.42936 2.01059 2.23244 Angle between quadratic step and forces= 81.46 degrees. 1 2 3 0.00102304 0.00001223 0.00000000 0.00001033 0.00000063 0.00000063 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.88787 1.81506 3.12723 3.11898 1.81522 1.85404 1.81655 3.29422 3.37446 1.81723 1.88077 1.85963 3.43605 3.35372 1.83795 1.83653 1.86188 1.81719 1.85156 1.83823 1.86872 1.89763 2.24245 1.85617 1.82236 2.13589 2.88003 2.20601 1.86512 1.87570 1.86709 2.23014 1.70489 1.76332 2.00166 1.81072 1.87118 1.84967 1.92085 1.82426 2.82122 3.09079 3.06676 2.99296 2.94900 3.25686 3.33912 3.41083 3.33411 1.07953 -2.74644 -1.16869 1.28852 -2.43273 1.90911 1.37272 -0.56862 2.06479 -0.21570 -2.78319 1.44711 3.02908 -1.02327 -3.12199 -1.24266 -0.82012 1.05921 2.09904 0.03065 -1.19948 0.82990 -0.00001 -0.00001 -0.00000 -0.00002 0.00000 0.00003 0.00001 0.00002 0.00001 -0.00000 0.00001 0.00000 0.00004 -0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00004 0.00002 -0.00006 -0.00002 0.00003 0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00002 -0.00003 0.00009 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00010 -0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00004 -0.00000 0.00004 0.00002 0.00002 -0.00000 0.00003 0.00000 0.00005 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00000 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 0.00005 -0.00001 -0.00057 -0.00071 -0.00002 0.00001 -0.00001 0.00080 0.00033 -0.00000 0.00014 -0.00004 0.00136 0.00021 0.00002 0.00004 -0.00007 0.00003 -0.00013 0.00002 0.00028 0.00013 -0.00275 0.00004 0.00033 0.00183 -0.00160 0.00125 0.00024 -0.00006 0.00029 0.00183 0.00109 0.00022 0.00000 -0.00014 -0.00023 -0.00053 0.00036 -0.00007 -0.00079 -0.00001 0.00118 -0.00080 0.00054 0.00023 -0.00074 0.00026 0.00018 -0.00043 0.00146 0.00138 0.00327 -0.00219 -0.00198 0.00141 0.00162 -0.00508 -0.00750 0.00154 0.00003 0.00640 0.00776 -0.00253 -0.00269 0.00030 0.00014 0.00094 -0.00156 0.00109 0.00124 0.00005 -0.00001 -0.00057 -0.00071 -0.00002 0.00001 -0.00001 0.00080 0.00033 -0.00000 0.00014 -0.00004 0.00136 0.00021 0.00002 0.00004 -0.00007 0.00003 -0.00013 0.00002 0.00028 0.00013 -0.00275 0.00004 0.00033 0.00183 -0.00160 0.00125 0.00024 -0.00007 0.00029 0.00183 0.00109 0.00022 0.00000 -0.00014 -0.00023 -0.00053 0.00036 -0.00007 -0.00079 -0.00001 0.00118 -0.00080 0.00054 0.00023 -0.00074 0.00026 0.00018 -0.00043 0.00146 0.00138 0.00327 -0.00219 -0.00198 0.00142 0.00162 -0.00508 -0.00750 0.00154 0.00003 0.00640 0.00776 -0.00253 -0.00269 0.00030 0.00014 0.00094 -0.00156 0.00109 0.00124 1.88791 1.81505 3.12667 3.11827 1.81519 1.85405 1.81654 3.29502 3.37479 1.81722 1.88091 1.85959 3.43741 3.35393 1.83797 1.83657 1.86181 1.81722 1.85143 1.83825 1.86900 1.89776 2.23969 1.85621 1.82269 2.13772 2.87843 2.20726 1.86535 1.87564 1.86738 2.23197 1.70598 1.76353 2.00166 1.81058 1.87095 1.84914 1.92121 1.82419 2.82043 3.09078 3.06795 2.99216 2.94954 3.25709 3.33839 3.41109 3.33429 1.07910 -2.74498 -1.16732 1.29179 -2.43492 1.90713 1.37413 -0.56700 2.05971 -0.22320 -2.78165 1.44714 3.03548 -1.01550 -3.12452 -1.24535 -0.81982 1.05935 2.09998 0.02909 -1.19838 0.83114 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000025 0.003413 0.001026 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.512451e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 388.9590771069 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) -0.0176875988 0.000000 0.999016 0.000000 0.960488 1.576037 0.000000 4.449639 3.930282 5.240384 0.000000 4.124095 4.093059 4.539245 6.536506 0.000000 3.508637 3.638552 4.012351 6.039503 0.981115 0.000000 2.637657 3.044336 3.348380 5.045780 2.745179 1.785686 0.000000 3.156553 3.746614 3.789888 5.526024 3.459821 2.480161 0.961635 0.000000 4.250896 4.307494 4.467273 7.203523 0.961277 1.554878 3.213808 3.845672 0.000000 1.654860 2.190463 2.374719 4.731868 3.139002 2.282616 0.995261 1.577948 3.448307 0.000000 4.144949 3.488727 4.948545 0.960571 5.815970 5.419898 4.667242 5.283159 6.493469 4.383680 0.000000 3.987486 3.448813 4.881664 1.563041 5.157531 4.719391 3.961796 4.561435 5.907773 3.854989 0.984076 0.000000 4.049529 3.725350 4.977596 3.284247 3.859507 3.414731 2.912205 3.525549 4.728395 3.232173 2.729264 1.774711 0.000000 4.123747 3.658662 4.978390 3.734907 3.342292 3.128806 3.134593 3.909899 4.218525 3.414150 2.980257 2.180839 0.972601 0.000000 3.461410 3.353480 4.382355 3.713041 3.372030 2.736902 1.965471 2.555076 4.182385 2.383535 3.252880 2.352614 0.971852 1.529600 0.000000 4.251216 3.615719 4.844084 4.924243 2.705381 3.016683 3.835307 4.771107 3.359093 3.906639 4.012866 3.573072 2.877367 1.947961 3.088946 0.000000 4.118430 3.675301 4.649308 5.541939 1.743224 2.202921 3.376409 4.287973 2.399493 3.551035 4.688041 4.149519 3.150356 2.320965 3.085158 0.985265 0.000000 5.178296 4.501867 5.725535 5.550793 3.244348 3.742154 4.732567 5.651681 3.846801 4.853874 4.608427 4.222583 3.561612 2.590291 3.901495 0.961617 1.567206 0.000000 2.645411 1.650492 3.117979 3.470045 4.431051 4.252479 4.059475 4.903800 4.782461 3.458517 2.765499 2.956006 3.570378 3.243044 3.625172 2.879284 3.349919 3.581148 0.000000 3.049760 2.138797 3.672580 2.523641 4.959000 4.689965 4.252145 5.034648 5.441572 3.725783 1.818280 2.180135 3.211295 3.054654 3.435858 3.200334 3.806216 3.874523 0.979805 0.000000 3.091955 2.184397 3.611414 3.879190 3.772947 3.751564 3.909327 4.831568 4.195956 3.505552 3.030886 3.000037 3.221199 2.662058 3.348575 1.932010 2.478375 2.613138 0.972750 1.544106 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:.0317,2.3437,-.5904;-.4936,1.6178,-1.0322;.3048,2.9539,-1.28;-3.5482,.2597,1.0347;2.7842,-.7101,-.264;2.4456,-.0229,.349;1.4203,1.1051,1.2791;1.706,1.6734,2.0002;3.379,-.2614,-.8714;.9469,1.6777,.6169;-2.9647,-.2985,.5144;-2.1905,-.5133,1.0826;-.5699,-.9927,1.6243;-.2618,-1.5062,.8579;.0697,-.2636,1.686;.4335,-1.8753,-.9239;1.356,-1.5501,-.8057;.4896,-2.7686,-1.2755;-1.3105,.3083,-1.6171;-2.0459,.1471,-.99;-.7552,-.4877,-1.5517; 1.3476568 0.9481877 0.8429963 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= 2.93D-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 -535.323474759405 -535.323474759 1 5.336119853408e+02 -2.044434436031e+03 5.865575864223e+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. 6392 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068007. 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= 3.07D+01 1.09D+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= 1.48D+00 1.72D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.21D-02 1.66D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.58D-05 8.43D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.35D-08 2.25D-05. 33 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 3.72D-11 5.65D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.47D-14 2.43D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 351 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.417 0.573 61.178 -0.184 1.048 58.727 72.949 0.771 72.160 -0.712 1.939 70.131 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1691.500S Mon Apr 24 08:11:24 2023 -19.14613 -19.14085 -19.14038 -19.12569 -19.11232 -19.10977 -19.10638 -1.04151 -1.03226 -1.02283 -1.01344 -1.00769 -0.99513 -0.98820 -0.56756 -0.56015 -0.54906 -0.53772 -0.53271 -0.52108 -0.51330 -0.44762 -0.43534 -0.41298 -0.39891 -0.38695 -0.38407 -0.35800 -0.34410 -0.33904 -0.33359 -0.32470 -0.31635 -0.30461 -0.30167 -0.00651 0.02659 0.03495 0.04521 0.05150 0.09246 0.10088 0.10901 0.11463 0.12261 0.13121 0.13699 0.14328 0.15684 0.16560 0.16846 0.18096 0.18263 0.19729 0.20082 0.21003 0.21711 0.22257 0.23065 0.24647 0.24966 0.25234 0.25798 0.26462 0.26782 0.27441 0.27946 0.29042 0.29860 0.30503 0.33178 0.34355 0.36197 0.37699 0.42519 0.43764 0.48466 0.48998 0.50444 0.51051 0.51476 0.53277 0.55218 0.56557 0.57746 0.58193 0.59158 0.61908 0.62168 0.63263 0.64495 0.90897 0.92290 0.93721 0.96519 0.98351 0.98669 0.99536 1.01372 1.02102 1.03380 1.03537 1.04252 1.05258 1.06308 1.06792 1.07284 1.08385 1.09396 1.10094 1.10823 1.11796 1.21408 1.23120 1.25412 1.26137 1.27320 1.29483 1.29698 1.32514 1.33813 1.34040 1.35806 1.37324 1.39544 1.40523 1.42744 1.43515 1.45677 1.46513 1.49091 1.51399 1.55178 1.56991 1.58070 1.60513 1.61345 1.63349 1.66272 1.67162 1.71258 1.73532 1.76508 1.78281 1.80787 1.82159 1.83707 2.00338 2.01683 2.02942 2.03045 2.03497 2.17465 2.22218 2.27120 2.29120 2.30433 2.31118 2.31754 2.35822 2.42342 2.45442 2.46848 2.47991 2.49754 2.51626 2.61979 2.64235 2.66771 2.68825 2.71546 2.73269 2.75552 2.77408 2.84341 3.06259 3.07459 3.09136 3.09888 3.11111 3.11904 3.12762 3.14437 3.15027 3.15633 3.17558 3.17906 3.20409 3.21307 3.28603 3.29946 3.30497 3.31749 3.32321 3.36908 3.38022 3.67595 3.67887 3.68970 3.70880 3.72662 3.74815 3.77366 3.87998 3.88506 3.90680 3.91469 3.91482 3.93011 3.94937 4.96967 4.97421 4.99149 4.99190 5.00488 5.01297 5.06177 5.36109 5.37170 5.37594 5.40162 5.41709 5.46419 5.47928 5.63321 5.64902 5.65833 5.66271 5.68454 5.70281 5.72978 49.85397 49.87045 49.89325 49.89803 49.91881 49.93809 49.96165 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 -0.701903 0.400612 0.280473 0.265648 -0.643705 0.385040 -0.756928 0.297395 0.268015 0.429532 -0.659504 0.368456 -0.614454 0.311066 0.344134 -0.724736 0.396834 0.295672 -0.654342 0.365275 0.347419 -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 -0.020819 0.009351 -0.030000 -0.025400 0.040746 -0.032230 0.058352 -0.00000 1.35255080e+00 7.99525771e-01 -1.64598090e-01 6.54168445e+01 5.73185537e-01 6.11779515e+01 -1.84344691e-01 1.04832782e+00 5.87266411e+01 -5.6140 -3.0590 -2.0211 0.0011 0.0011 0.0012 44.9315 53.4487 56.2959 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 44.9265 53.4453 56.2950 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-0.561302 20 0.543672e+00 -0.264663 -0.609409 21 0.419816e+00 -0.376941 -0.867939 22 0.406238e+00 -0.391220 -0.900817 23 0.363376e+00 -0.439644 -1.012317 24 0.348434e+00 -0.457879 -1.054306 25 0.297083e+00 -0.527123 -1.213745 26 0.280730e+00 -0.551711 -1.270360 27 0.255887e+00 -0.591953 -1.363021 0.159094e+07 6.201655 14.279838 1 0.513058e+01 0.710166 1.635218 2 0.439879e+01 0.643333 1.481330 3 0.420366e+01 0.623627 1.435955 4 0.357197e+01 0.552907 1.273116 5 0.303722e+01 0.482477 1.110944 6 0.263010e+01 0.419972 0.967020 7 0.190044e+01 0.278855 0.642088 8 0.184064e+01 0.264968 0.610112 9 0.162127e+01 0.209855 0.483208 10 0.158520e+01 0.200085 0.460712 11 0.156722e+01 0.195130 0.449304 12 0.151778e+01 0.181210 0.417251 13 0.147967e+01 0.170165 0.391820 14 0.141128e+01 0.149615 0.344500 15 0.139385e+01 0.144216 0.332069 16 0.137421e+01 0.138054 0.317880 17 0.133832e+01 0.126561 0.291417 18 0.132562e+01 0.122420 0.281882 19 0.125857e+01 0.099878 0.229978 20 0.123863e+01 0.092943 0.214009 21 0.115287e+01 0.061782 0.142259 22 0.114423e+01 0.058512 0.134730 23 0.111810e+01 0.048479 0.111627 24 0.110943e+01 0.045100 0.103847 25 0.108160e+01 0.034067 0.078441 26 0.107342e+01 0.030769 0.070849 27 0.106167e+01 0.025991 0.059847 0.100000e+01 0.000000 0.000000 0.556406e+08 7.745392 17.834424 0.836216e+06 5.922318 13.636642 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4378 2.0322 -0.4184 4.0154 -43.5714 -39.1348 -46.5602 1.8395 -6.2660 6.8498 -0.4826 3.9540 -3.4714 1.8395 -6.2660 6.8498 10.2880 -5.1297 7.1088 13.8807 28.1369 6.3968 17.0570 15.5594 -20.0228 1.3239 -797.0161 -422.5304 -412.5980 -14.8398 -94.3394 19.3954 15.8372 -8.3178 39.4117 -252.3619 -181.2404 -113.9803 28.9389 2.1782 10.0880 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3234748 9.213E-10 1.642E-5 0.1759171 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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:-1.2289,1.9799,-.6841;-.3841,1.9458,-.1519;-1.747,2.7136,-.3438;2.8347,.9479,-2.1744;-2.0119,-1.4174,1.519;-2.1066,-1.1761,.5728;-1.8577,-.5507,-1.0812;-2.4289,-.701,-1.84;-2.7248,-.9714,1.9847;-1.7201,.4317,-1.0007;2.6494,.6448,-1.282;2.0737,-.1493,-1.3619;.9135,-1.4421,-.9983;.9513,-1.4581,-.0266;-.0134,-1.2214,-1.1898;.6295,-.9133,1.8157;-.3323,-1.1182,1.8771;1.0604,-1.3453,2.5589;1.0187,1.7054,.6838;1.7019,1.5026,.0114;.9541,.8951,1.218; 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=readoutput=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:-1.2289,1.9799,-.6841;-.3841,1.9458,-.1519;-1.747,2.7136,-.3438;2.8347,.9479,-2.1744;-2.0119,-1.4174,1.519;-2.1066,-1.1761,.5728;-1.8577,-.5507,-1.0812;-2.4289,-.701,-1.84;-2.7248,-.9714,1.9847;-1.7201,.4317,-1.0007;2.6494,.6448,-1.282;2.0737,-.1493,-1.3619;.9135,-1.4421,-.9983;.9513,-1.4581,-.0266;-.0134,-1.2214,-1.1898;.6295,-.9133,1.8157;-.3323,-1.1182,1.8771;1.0604,-1.3453,2.5589;1.0187,1.7054,.6838;1.7019,1.5026,.0114;.9541,.8951,1.218; 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/ CONF49 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 35 388.9590771069 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) -0.0176875988 0.000000 0.999016 0.000000 0.960488 1.576037 0.000000 4.449639 3.930282 5.240384 0.000000 4.124095 4.093059 4.539245 6.536506 0.000000 3.508637 3.638552 4.012351 6.039503 0.981115 0.000000 2.637657 3.044336 3.348380 5.045780 2.745179 1.785686 0.000000 3.156553 3.746614 3.789888 5.526024 3.459821 2.480161 0.961635 0.000000 4.250896 4.307494 4.467273 7.203523 0.961277 1.554878 3.213808 3.845672 0.000000 1.654860 2.190463 2.374719 4.731868 3.139002 2.282616 0.995261 1.577948 3.448307 0.000000 4.144949 3.488727 4.948545 0.960571 5.815970 5.419898 4.667242 5.283159 6.493469 4.383680 0.000000 3.987486 3.448813 4.881664 1.563041 5.157531 4.719391 3.961796 4.561435 5.907773 3.854989 0.984076 0.000000 4.049529 3.725350 4.977596 3.284247 3.859507 3.414731 2.912205 3.525549 4.728395 3.232173 2.729264 1.774711 0.000000 4.123747 3.658662 4.978390 3.734907 3.342292 3.128806 3.134593 3.909899 4.218525 3.414150 2.980257 2.180839 0.972601 0.000000 3.461410 3.353480 4.382355 3.713041 3.372030 2.736902 1.965471 2.555076 4.182385 2.383535 3.252880 2.352614 0.971852 1.529600 0.000000 4.251216 3.615719 4.844084 4.924243 2.705381 3.016683 3.835307 4.771107 3.359093 3.906639 4.012866 3.573072 2.877367 1.947961 3.088946 0.000000 4.118430 3.675301 4.649308 5.541939 1.743224 2.202921 3.376409 4.287973 2.399493 3.551035 4.688041 4.149519 3.150356 2.320965 3.085158 0.985265 0.000000 5.178296 4.501867 5.725535 5.550793 3.244348 3.742154 4.732567 5.651681 3.846801 4.853874 4.608427 4.222583 3.561612 2.590291 3.901495 0.961617 1.567206 0.000000 2.645411 1.650492 3.117979 3.470045 4.431051 4.252479 4.059475 4.903800 4.782461 3.458517 2.765499 2.956006 3.570378 3.243044 3.625172 2.879284 3.349919 3.581148 0.000000 3.049760 2.138797 3.672580 2.523641 4.959000 4.689965 4.252145 5.034648 5.441572 3.725783 1.818280 2.180135 3.211295 3.054654 3.435858 3.200334 3.806216 3.874523 0.979805 0.000000 3.091955 2.184397 3.611414 3.879190 3.772947 3.751564 3.909327 4.831568 4.195956 3.505552 3.030886 3.000037 3.221199 2.662058 3.348575 1.932010 2.478375 2.613138 0.972750 1.544106 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:.0317,2.3437,-.5904;-.4936,1.6178,-1.0322;.3048,2.9539,-1.28;-3.5482,.2597,1.0347;2.7842,-.7101,-.264;2.4456,-.0229,.349;1.4203,1.1051,1.2791;1.706,1.6734,2.0002;3.379,-.2614,-.8714;.9469,1.6777,.6169;-2.9647,-.2985,.5144;-2.1905,-.5133,1.0826;-.5699,-.9927,1.6243;-.2618,-1.5062,.8579;.0697,-.2636,1.686;.4335,-1.8753,-.9239;1.356,-1.5501,-.8057;.4896,-2.7686,-1.2755;-1.3105,.3083,-1.6171;-2.0459,.1471,-.99;-.7552,-.4877,-1.5517; 1.3476568 0.9481877 0.8429963 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= 2.93D-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 -535.323474759396 -535.323474759 1 5.336119855054e+02 -2.044434436355e+03 5.865575865821e+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. PT25S Mon Apr 24 08:11:27 2023 -19.14613 -19.14085 -19.14038 -19.12569 -19.11232 -19.10977 -19.10638 -1.04151 -1.03226 -1.02283 -1.01344 -1.00769 -0.99513 -0.98820 -0.56756 -0.56015 -0.54906 -0.53772 -0.53271 -0.52108 -0.51330 -0.44762 -0.43534 -0.41298 -0.39891 -0.38695 -0.38407 -0.35800 -0.34410 -0.33904 -0.33359 -0.32470 -0.31635 -0.30461 -0.30167 -0.00651 0.02659 0.03495 0.04521 0.05150 0.09246 0.10088 0.10901 0.11463 0.12261 0.13121 0.13699 0.14328 0.15684 0.16560 0.16846 0.18096 0.18263 0.19729 0.20082 0.21003 0.21711 0.22257 0.23065 0.24647 0.24966 0.25234 0.25798 0.26462 0.26782 0.27441 0.27946 0.29042 0.29860 0.30503 0.33178 0.34355 0.36197 0.37699 0.42519 0.43764 0.48466 0.48998 0.50444 0.51051 0.51476 0.53277 0.55218 0.56557 0.57746 0.58193 0.59158 0.61908 0.62168 0.63263 0.64495 0.90897 0.92290 0.93721 0.96519 0.98351 0.98669 0.99536 1.01372 1.02102 1.03380 1.03537 1.04252 1.05258 1.06308 1.06792 1.07284 1.08385 1.09396 1.10094 1.10823 1.11796 1.21408 1.23120 1.25412 1.26137 1.27320 1.29483 1.29698 1.32514 1.33813 1.34040 1.35806 1.37324 1.39544 1.40523 1.42744 1.43515 1.45677 1.46513 1.49091 1.51399 1.55178 1.56991 1.58070 1.60513 1.61345 1.63349 1.66272 1.67162 1.71258 1.73532 1.76508 1.78281 1.80787 1.82159 1.83707 2.00338 2.01683 2.02942 2.03045 2.03497 2.17465 2.22218 2.27120 2.29120 2.30433 2.31118 2.31754 2.35822 2.42342 2.45442 2.46848 2.47991 2.49754 2.51626 2.61979 2.64235 2.66771 2.68825 2.71546 2.73269 2.75552 2.77408 2.84341 3.06259 3.07459 3.09136 3.09888 3.11111 3.11904 3.12762 3.14437 3.15027 3.15633 3.17558 3.17906 3.20409 3.21307 3.28603 3.29946 3.30497 3.31749 3.32321 3.36908 3.38022 3.67595 3.67887 3.68970 3.70880 3.72662 3.74815 3.77366 3.87998 3.88506 3.90680 3.91469 3.91482 3.93011 3.94937 4.96967 4.97421 4.99149 4.99190 5.00488 5.01297 5.06177 5.36109 5.37170 5.37594 5.40162 5.41709 5.46419 5.47928 5.63321 5.64902 5.65833 5.66271 5.68454 5.70281 5.72978 49.85397 49.87045 49.89325 49.89803 49.91881 49.93809 49.96165 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 -0.701903 0.400612 0.280473 0.265648 -0.643705 0.385040 -0.756928 0.297395 0.268015 0.429532 -0.659504 0.368456 -0.614454 0.311066 0.344134 -0.724736 0.396834 0.295672 -0.654342 0.365275 0.347419 -0.00000 3.4378 2.0322 -0.4184 4.0154 -43.5714 -39.1348 -46.5602 1.8395 -6.2660 6.8498 -0.4826 3.9540 -3.4714 1.8395 -6.2660 6.8498 10.2880 -5.1297 7.1088 13.8807 28.1369 6.3968 17.0570 15.5594 -20.0228 1.3239 -797.0162 -422.5304 -412.5980 -14.8398 -94.3394 19.3954 15.8372 -8.3178 39.4117 -252.3619 -181.2404 -113.9803 28.9389 2.1782 10.0880 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF49 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3234748 RMSD=1.086e-09 Dipole=-1.562003,0.1276698,0.198933 Quadrupole=1.6115162,-6.7729612,5.161445,-2.8373532,0.2253459,-3.4011411 PG=C01 [X(H14O7)] 0 -1.2288815735 1.9799009173 -0.6840582966 0 -0.384065993 1.9458430606 -0.1519302752 0 -1.7470420987 2.7135570817 -0.3437722501 0 2.8347463316 0.9478917692 -2.1744172665 0 -2.0118906983 -1.4173713964 1.5190301462 0 -2.1066226942 -1.1761233952 0.572767612 0 -1.8576809081 -0.5507366838 -1.0811951244 0 -2.4289166273 -0.7010426394 -1.8400360541 0 -2.7248380461 -0.9713702617 1.9846927379 0 -1.7200935625 0.4316788235 -1.0007320166 0 2.6493600404 0.6448475099 -1.2819525879 0 2.0737120165 -0.1492803809 -1.361928402 0 0.913520891 -1.442090495 -0.9983400723 0 0.9512615515 -1.4581249971 -0.0266040763 0 -0.0133533306 -1.2213528053 -1.1898465709 0 0.6294986995 -0.9132615722 1.8157161026 0 -0.3322621191 -1.1182056978 1.8770501607 0 1.060440379 -1.3452790939 2.5589230979 0 1.0187396169 1.705431728 0.6838102987 0 1.701918192 1.5026150452 0.0113887044 0 0.9541115339 0.8950615409 1.2180067085 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:-1.2289,1.9799,-.6841;-.3841,1.9458,-.1519;-1.747,2.7136,-.3438;2.8347,.9479,-2.1744;-2.0119,-1.4174,1.519;-2.1066,-1.1761,.5728;-1.8577,-.5507,-1.0812;-2.4289,-.701,-1.84;-2.7248,-.9714,1.9847;-1.7201,.4317,-1.0007;2.6494,.6448,-1.282;2.0737,-.1493,-1.3619;.9135,-1.4421,-.9983;.9513,-1.4581,-.0266;-.0134,-1.2214,-1.1898;.6295,-.9133,1.8157;-.3323,-1.1182,1.8771;1.0604,-1.3453,2.5589;1.0187,1.7054,.6838;1.7019,1.5026,.0114;.9541,.8951,1.218; 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/ CONF49 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 35 388.9590771069 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) -0.0176875988 0.000000 0.999016 0.000000 0.960488 1.576037 0.000000 4.449639 3.930282 5.240384 0.000000 4.124095 4.093059 4.539245 6.536506 0.000000 3.508637 3.638552 4.012351 6.039503 0.981115 0.000000 2.637657 3.044336 3.348380 5.045780 2.745179 1.785686 0.000000 3.156553 3.746614 3.789888 5.526024 3.459821 2.480161 0.961635 0.000000 4.250896 4.307494 4.467273 7.203523 0.961277 1.554878 3.213808 3.845672 0.000000 1.654860 2.190463 2.374719 4.731868 3.139002 2.282616 0.995261 1.577948 3.448307 0.000000 4.144949 3.488727 4.948545 0.960571 5.815970 5.419898 4.667242 5.283159 6.493469 4.383680 0.000000 3.987486 3.448813 4.881664 1.563041 5.157531 4.719391 3.961796 4.561435 5.907773 3.854989 0.984076 0.000000 4.049529 3.725350 4.977596 3.284247 3.859507 3.414731 2.912205 3.525549 4.728395 3.232173 2.729264 1.774711 0.000000 4.123747 3.658662 4.978390 3.734907 3.342292 3.128806 3.134593 3.909899 4.218525 3.414150 2.980257 2.180839 0.972601 0.000000 3.461410 3.353480 4.382355 3.713041 3.372030 2.736902 1.965471 2.555076 4.182385 2.383535 3.252880 2.352614 0.971852 1.529600 0.000000 4.251216 3.615719 4.844084 4.924243 2.705381 3.016683 3.835307 4.771107 3.359093 3.906639 4.012866 3.573072 2.877367 1.947961 3.088946 0.000000 4.118430 3.675301 4.649308 5.541939 1.743224 2.202921 3.376409 4.287973 2.399493 3.551035 4.688041 4.149519 3.150356 2.320965 3.085158 0.985265 0.000000 5.178296 4.501867 5.725535 5.550793 3.244348 3.742154 4.732567 5.651681 3.846801 4.853874 4.608427 4.222583 3.561612 2.590291 3.901495 0.961617 1.567206 0.000000 2.645411 1.650492 3.117979 3.470045 4.431051 4.252479 4.059475 4.903800 4.782461 3.458517 2.765499 2.956006 3.570378 3.243044 3.625172 2.879284 3.349919 3.581148 0.000000 3.049760 2.138797 3.672580 2.523641 4.959000 4.689965 4.252145 5.034648 5.441572 3.725783 1.818280 2.180135 3.211295 3.054654 3.435858 3.200334 3.806216 3.874523 0.979805 0.000000 3.091955 2.184397 3.611414 3.879190 3.772947 3.751564 3.909327 4.831568 4.195956 3.505552 3.030886 3.000037 3.221199 2.662058 3.348575 1.932010 2.478375 2.613138 0.972750 1.544106 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:.0317,2.3437,-.5904;-.4936,1.6178,-1.0322;.3048,2.9539,-1.28;-3.5482,.2597,1.0347;2.7842,-.7101,-.264;2.4456,-.0229,.349;1.4203,1.1051,1.2791;1.706,1.6734,2.0002;3.379,-.2614,-.8714;.9469,1.6777,.6169;-2.9647,-.2985,.5144;-2.1905,-.5133,1.0826;-.5699,-.9927,1.6243;-.2618,-1.5062,.8579;.0697,-.2636,1.686;.4335,-1.8753,-.9239;1.356,-1.5501,-.8057;.4896,-2.7686,-1.2755;-1.3105,.3083,-1.6171;-2.0459,.1471,-.99;-.7552,-.4877,-1.5517; 1.3476568 0.9481877 0.8429963 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= 2.93D-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 -535.323474759396 -535.323474759 1 5.336119855054e+02 -2.044434436355e+03 5.865575865821e+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 7.3046 169.73 0.0216 0.000 34 36 0.25155 35 36 0.64364 -535.055036317 2 Singlet-A 7.3191 169.40 0.0171 0.000 34 36 0.64717 35 36 -0.23657 3 Singlet-A 7.6837 161.36 0.0422 0.000 32 36 -0.18482 33 36 0.64251 33 38 -0.11302 4 Singlet-A 7.7267 160.46 0.0345 0.000 32 36 0.64312 32 37 0.12180 32 39 0.10329 33 36 0.18698 5 Singlet-A 7.8827 157.29 0.0431 0.000 30 36 -0.20352 30 38 -0.11430 31 36 0.63615 31 37 -0.11336 6 Singlet-A 8.0540 153.94 0.0610 0.000 30 36 0.62865 30 37 -0.14390 31 36 0.19086 31 37 -0.13871 7 Singlet-A 8.1226 152.64 0.0829 0.000 29 36 0.61766 29 37 0.13580 34 37 -0.11369 35 38 0.15356 8 Singlet-A 8.1525 152.08 0.0160 0.000 29 36 -0.19553 33 36 -0.13202 33 38 -0.14386 33 40 0.14065 34 38 -0.12300 35 36 0.13187 35 37 0.15576 35 38 0.48543 35 40 -0.26831 9 Singlet-A 8.2376 150.51 0.0009 0.000 34 37 0.42574 35 37 0.51930 10 Singlet-A 8.2724 149.88 0.0037 0.000 33 37 -0.13065 34 37 0.53337 35 37 -0.41328 11 Singlet-A 8.4529 146.68 0.0385 0.000 34 38 0.59889 34 40 -0.13645 35 38 0.26800 35 39 -0.12051 12 Singlet-A 8.5954 144.24 0.0215 0.000 32 37 -0.15689 32 38 0.11810 32 39 -0.21941 33 37 0.18910 33 38 -0.28279 34 38 0.18428 34 39 0.21712 35 38 -0.14688 35 39 0.32130 35 40 -0.16752 13 Singlet-A 8.6475 143.38 0.0111 0.000 28 36 0.18105 33 37 0.50839 33 38 0.28952 34 38 -0.12842 35 37 -0.11549 35 38 0.17350 14 Singlet-A 8.6906 142.66 0.0049 0.000 32 36 -0.15488 32 37 0.36931 32 38 -0.20926 32 39 0.31388 33 37 0.32572 33 38 -0.15993 33 40 0.10749 35 38 -0.11656 15 Singlet-A 8.7246 142.11 0.0044 0.000 28 36 0.56347 33 38 -0.21970 34 39 -0.17368 35 39 -0.23071 16 Singlet-A 8.7470 141.75 0.0105 0.000 28 36 0.26994 32 37 0.23882 33 37 -0.22723 33 38 0.22966 33 39 0.13338 35 39 0.43559 17 Singlet-A 8.8006 140.88 0.0112 0.000 30 36 0.15556 30 37 0.24351 30 40 0.10282 31 36 0.17305 31 37 0.55204 31 40 0.13093 18 Singlet-A 8.8469 140.14 0.0031 0.000 34 38 -0.14025 34 39 0.60331 35 38 0.10159 35 39 -0.24327 19 Singlet-A 8.8676 139.82 0.0021 0.000 29 36 0.11601 29 37 -0.14282 32 37 0.44637 32 38 0.19460 32 39 -0.39911 34 39 -0.11914 20 Singlet-A 8.9436 138.63 0.0035 0.000 33 38 -0.27116 33 40 0.10048 35 38 0.18502 35 39 0.15722 35 40 0.55468 PT1495.500S Mon Apr 24 08:14:35 2023 -19.14613 -19.14085 -19.14038 -19.12569 -19.11232 -19.10977 -19.10638 -1.04151 -1.03226 -1.02283 -1.01344 -1.00769 -0.99513 -0.98820 -0.56756 -0.56015 -0.54906 -0.53772 -0.53271 -0.52108 -0.51330 -0.44762 -0.43534 -0.41298 -0.39891 -0.38695 -0.38407 -0.35800 -0.34410 -0.33904 -0.33359 -0.32470 -0.31635 -0.30461 -0.30167 -0.00651 0.02659 0.03495 0.04521 0.05150 0.09246 0.10088 0.10901 0.11463 0.12261 0.13121 0.13699 0.14328 0.15684 0.16560 0.16846 0.18096 0.18263 0.19729 0.20082 0.21003 0.21711 0.22257 0.23065 0.24647 0.24966 0.25234 0.25798 0.26462 0.26782 0.27441 0.27946 0.29042 0.29860 0.30503 0.33178 0.34355 0.36197 0.37699 0.42519 0.43764 0.48466 0.48998 0.50444 0.51051 0.51476 0.53277 0.55218 0.56557 0.57746 0.58193 0.59158 0.61908 0.62168 0.63263 0.64495 0.90897 0.92290 0.93721 0.96519 0.98351 0.98669 0.99536 1.01372 1.02102 1.03380 1.03537 1.04252 1.05258 1.06308 1.06792 1.07284 1.08385 1.09396 1.10094 1.10823 1.11796 1.21408 1.23120 1.25412 1.26137 1.27320 1.29483 1.29698 1.32514 1.33813 1.34040 1.35806 1.37324 1.39544 1.40523 1.42744 1.43515 1.45677 1.46513 1.49091 1.51399 1.55178 1.56991 1.58070 1.60513 1.61345 1.63349 1.66272 1.67162 1.71258 1.73532 1.76508 1.78281 1.80787 1.82159 1.83707 2.00338 2.01683 2.02942 2.03045 2.03497 2.17465 2.22218 2.27120 2.29120 2.30433 2.31118 2.31754 2.35822 2.42342 2.45442 2.46848 2.47991 2.49754 2.51626 2.61979 2.64235 2.66771 2.68825 2.71546 2.73269 2.75552 2.77408 2.84341 3.06259 3.07459 3.09136 3.09888 3.11111 3.11904 3.12762 3.14437 3.15027 3.15633 3.17558 3.17906 3.20409 3.21307 3.28603 3.29946 3.30497 3.31749 3.32321 3.36908 3.38022 3.67595 3.67887 3.68970 3.70880 3.72662 3.74815 3.77366 3.87998 3.88506 3.90680 3.91469 3.91482 3.93011 3.94937 4.96967 4.97421 4.99149 4.99190 5.00488 5.01297 5.06177 5.36109 5.37170 5.37594 5.40162 5.41709 5.46419 5.47928 5.63321 5.64902 5.65833 5.66271 5.68454 5.70281 5.72978 49.85397 49.87045 49.89325 49.89803 49.91881 49.93809 49.96165 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 -0.701903 0.400612 0.280473 0.265648 -0.643705 0.385040 -0.756928 0.297395 0.268015 0.429532 -0.659504 0.368456 -0.614454 0.311066 0.344134 -0.724736 0.396834 0.295672 -0.654342 0.365275 0.347419 -0.00000 3.4378 2.0322 -0.4184 4.0154 -43.5714 -39.1348 -46.5602 1.8395 -6.2660 6.8498 -0.4826 3.9540 -3.4714 1.8395 -6.2660 6.8498 10.2880 -5.1297 7.1088 13.8807 28.1369 6.3968 17.0570 15.5594 -20.0228 1.3239 -797.0162 -422.5304 -412.5980 -14.8398 -94.3394 19.3954 15.8372 -8.3178 39.4117 -252.3619 -181.2404 -113.9803 28.9389 2.1782 10.0880 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF49gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3234748 RMSD=1.086e-09 PG=C01 [X(H14O7)] 0 -1.2288815735 1.9799009173 -0.6840582966 0 -0.384065993 1.9458430606 -0.1519302752 0 -1.7470420987 2.7135570817 -0.3437722501 0 2.8347463316 0.9478917692 -2.1744172665 0 -2.0118906983 -1.4173713964 1.5190301462 0 -2.1066226942 -1.1761233952 0.572767612 0 -1.8576809081 -0.5507366838 -1.0811951244 0 -2.4289166273 -0.7010426394 -1.8400360541 0 -2.7248380461 -0.9713702617 1.9846927379 0 -1.7200935625 0.4316788235 -1.0007320166 0 2.6493600404 0.6448475099 -1.2819525879 0 2.0737120165 -0.1492803809 -1.361928402 0 0.913520891 -1.442090495 -0.9983400723 0 0.9512615515 -1.4581249971 -0.0266040763 0 -0.0133533306 -1.2213528053 -1.1898465709 0 0.6294986995 -0.9132615722 1.8157161026 0 -0.3322621191 -1.1182056978 1.8770501607 0 1.060440379 -1.3452790939 2.5589230979 0 1.0187396169 1.705431728 0.6838102987 0 1.701918192 1.5026150452 0.0113887044 0 0.9541115339 0.8950615409 1.2180067085 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:-1.2289,1.9799,-.6841;-.3841,1.9458,-.1519;-1.747,2.7136,-.3438;2.8347,.9479,-2.1744;-2.0119,-1.4174,1.519;-2.1066,-1.1761,.5728;-1.8577,-.5507,-1.0812;-2.4289,-.701,-1.84;-2.7248,-.9714,1.9847;-1.7201,.4317,-1.0007;2.6494,.6448,-1.282;2.0737,-.1493,-1.3619;.9135,-1.4421,-.9983;.9513,-1.4581,-.0266;-.0134,-1.2214,-1.1898;.6295,-.9133,1.8157;-.3323,-1.1182,1.8771;1.0604,-1.3453,2.5589;1.0187,1.7054,.6838;1.7019,1.5026,.0114;.9541,.8951,1.218; 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/ CONF49 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 35 388.9590771069 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) -0.0176875988 0.000000 0.999016 0.000000 0.960488 1.576037 0.000000 4.449639 3.930282 5.240384 0.000000 4.124095 4.093059 4.539245 6.536506 0.000000 3.508637 3.638552 4.012351 6.039503 0.981115 0.000000 2.637657 3.044336 3.348380 5.045780 2.745179 1.785686 0.000000 3.156553 3.746614 3.789888 5.526024 3.459821 2.480161 0.961635 0.000000 4.250896 4.307494 4.467273 7.203523 0.961277 1.554878 3.213808 3.845672 0.000000 1.654860 2.190463 2.374719 4.731868 3.139002 2.282616 0.995261 1.577948 3.448307 0.000000 4.144949 3.488727 4.948545 0.960571 5.815970 5.419898 4.667242 5.283159 6.493469 4.383680 0.000000 3.987486 3.448813 4.881664 1.563041 5.157531 4.719391 3.961796 4.561435 5.907773 3.854989 0.984076 0.000000 4.049529 3.725350 4.977596 3.284247 3.859507 3.414731 2.912205 3.525549 4.728395 3.232173 2.729264 1.774711 0.000000 4.123747 3.658662 4.978390 3.734907 3.342292 3.128806 3.134593 3.909899 4.218525 3.414150 2.980257 2.180839 0.972601 0.000000 3.461410 3.353480 4.382355 3.713041 3.372030 2.736902 1.965471 2.555076 4.182385 2.383535 3.252880 2.352614 0.971852 1.529600 0.000000 4.251216 3.615719 4.844084 4.924243 2.705381 3.016683 3.835307 4.771107 3.359093 3.906639 4.012866 3.573072 2.877367 1.947961 3.088946 0.000000 4.118430 3.675301 4.649308 5.541939 1.743224 2.202921 3.376409 4.287973 2.399493 3.551035 4.688041 4.149519 3.150356 2.320965 3.085158 0.985265 0.000000 5.178296 4.501867 5.725535 5.550793 3.244348 3.742154 4.732567 5.651681 3.846801 4.853874 4.608427 4.222583 3.561612 2.590291 3.901495 0.961617 1.567206 0.000000 2.645411 1.650492 3.117979 3.470045 4.431051 4.252479 4.059475 4.903800 4.782461 3.458517 2.765499 2.956006 3.570378 3.243044 3.625172 2.879284 3.349919 3.581148 0.000000 3.049760 2.138797 3.672580 2.523641 4.959000 4.689965 4.252145 5.034648 5.441572 3.725783 1.818280 2.180135 3.211295 3.054654 3.435858 3.200334 3.806216 3.874523 0.979805 0.000000 3.091955 2.184397 3.611414 3.879190 3.772947 3.751564 3.909327 4.831568 4.195956 3.505552 3.030886 3.000037 3.221199 2.662058 3.348575 1.932010 2.478375 2.613138 0.972750 1.544106 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:.0317,2.3437,-.5904;-.4936,1.6178,-1.0322;.3048,2.9539,-1.28;-3.5482,.2597,1.0347;2.7842,-.7101,-.264;2.4456,-.0229,.349;1.4203,1.1051,1.2791;1.706,1.6734,2.0002;3.379,-.2614,-.8714;.9469,1.6777,.6169;-2.9647,-.2985,.5144;-2.1905,-.5133,1.0826;-.5699,-.9927,1.6243;-.2618,-1.5062,.8579;.0697,-.2636,1.686;.4335,-1.8753,-.9239;1.356,-1.5501,-.8057;.4896,-2.7686,-1.2755;-1.3105,.3083,-1.6171;-2.0459,.1471,-.99;-.7552,-.4877,-1.5517; 1.3476568 0.9481877 0.8429963 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= 1.74D-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 -535.329260258296 -535.345014395204 -0.015754136908 -535.345117896032 -0.000103500828 -535.345175155062 -0.000057259030 -535.345188014733 -0.000012859671 -535.345188209980 -0.000000195247 -535.345188250022 -0.000000040042 -535.345188254179 -0.000000004157 -535.345188254227 -0.000000000048 -535.345188254 9 5.335516130458e+02 -2.044504658608e+03 5.866664678000e+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. PT514.299S Mon Apr 24 08:15:39 2023 -19.14410 -19.13941 -19.13921 -19.12422 -19.11198 -19.10950 -19.10609 -1.03892 -1.02971 -1.02043 -1.01104 -1.00585 -0.99333 -0.98646 -0.56475 -0.55753 -0.54661 -0.53509 -0.53089 -0.51950 -0.51173 -0.44647 -0.43443 -0.41272 -0.39802 -0.38676 -0.38412 -0.35838 -0.34271 -0.33834 -0.33300 -0.32383 -0.31623 -0.30485 -0.30202 -0.00677 0.02563 0.03435 0.04447 0.05080 0.09139 0.09975 0.10903 0.11440 0.12257 0.13093 0.13675 0.14268 0.15582 0.16428 0.16744 0.17866 0.18010 0.19527 0.19752 0.20758 0.21369 0.21843 0.22717 0.24360 0.24513 0.24859 0.25580 0.26025 0.26493 0.27102 0.27555 0.28780 0.29534 0.30105 0.32567 0.33375 0.34966 0.36969 0.41264 0.42706 0.46096 0.46509 0.47576 0.48269 0.48356 0.49322 0.51917 0.53552 0.53741 0.54179 0.54611 0.56093 0.57612 0.58059 0.59393 0.61194 0.61461 0.65142 0.65906 0.66365 0.68869 0.69344 0.70494 0.72493 0.73027 0.75012 0.77595 0.78066 0.78646 0.79339 0.82116 0.83179 0.83687 0.84079 0.85828 0.86428 0.87082 0.87986 0.88711 0.91068 0.91299 0.91775 0.93813 0.94547 0.95100 0.96321 0.98408 0.98692 0.98859 0.99555 1.00781 1.01579 1.02674 1.03927 1.05379 1.06488 1.07331 1.07802 1.08837 1.09948 1.10331 1.11535 1.11886 1.12989 1.14289 1.14442 1.16380 1.17538 1.19527 1.20206 1.21699 1.22569 1.24949 1.26773 1.28612 1.28762 1.29161 1.30699 1.31492 1.33054 1.33182 1.36654 1.38093 1.38475 1.39671 1.42306 1.43042 1.46065 1.47359 1.50056 1.50934 1.52443 1.53675 1.54241 1.55523 1.57078 1.58463 1.60521 1.61177 1.63413 1.68813 1.71381 1.72492 1.76397 1.79387 1.81961 1.81992 1.88988 1.92494 1.98275 2.00623 2.03448 2.07897 2.11537 2.13936 2.16535 2.21044 2.22110 2.26241 2.28977 2.65820 2.68503 2.71037 2.72074 2.72834 2.75995 2.76901 2.78583 2.81410 2.85635 2.87884 2.90811 2.92725 2.97312 3.08427 3.10785 3.13110 3.16010 3.18066 3.19053 3.19885 3.23211 3.23784 3.23962 3.28487 3.28965 3.32490 3.33165 3.33697 3.35827 3.37485 3.38435 3.39607 3.39998 3.41597 3.43599 3.44018 3.45128 3.46767 3.47251 3.47949 3.48448 3.50224 3.51403 3.53017 3.54126 3.55926 3.59394 3.62085 3.77327 3.79412 3.82113 3.82806 3.84245 3.91865 3.96091 3.98340 4.01534 4.01813 4.02990 4.04453 4.11092 4.11841 4.12876 4.14754 4.16958 4.17945 4.20021 4.26693 4.28428 4.29735 4.32189 4.33246 4.35942 4.36740 4.38464 4.40925 4.61836 4.62496 4.64162 4.64841 4.65985 4.71168 4.75308 4.79529 4.82475 4.83655 4.85224 4.86522 4.87338 4.89918 5.06713 5.08741 5.09266 5.10091 5.11183 5.11816 5.12553 5.13562 5.16432 5.17674 5.18400 5.19862 5.23380 5.24203 5.24985 5.27443 5.27958 5.28809 5.29524 5.31379 5.33306 5.34943 5.36281 5.36689 5.38984 5.39605 5.40570 5.42726 5.44731 5.45883 5.46279 5.47461 5.48511 5.50362 5.52176 5.52754 5.55579 5.56510 5.58278 5.59196 5.60185 5.61239 5.61951 5.62614 5.65879 5.67695 5.72311 5.74376 5.76370 5.77129 5.78909 5.80256 5.81216 5.82882 5.84725 5.89507 6.90898 6.93539 6.94725 6.96288 6.98292 6.99273 7.01728 7.02190 7.03133 7.05627 7.07436 7.08363 7.10428 7.14842 14.34452 14.35188 14.35830 14.36321 14.36834 14.38273 14.39291 14.40734 14.41098 14.41332 14.42298 14.42669 14.43238 14.44992 14.45852 14.46062 14.46747 14.47830 14.48660 14.49548 14.49995 14.65287 14.66395 14.66777 14.67786 14.67875 14.69540 14.70841 15.03010 15.05059 15.05299 15.05691 15.07514 15.09581 15.10816 49.99336 50.00163 50.00731 50.01429 50.03824 50.05938 50.08153 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 -0.726038 0.479767 0.230413 0.221017 -0.655144 0.414200 -0.720026 0.251330 0.229277 0.474908 -0.659889 0.419844 -0.640477 0.314937 0.332079 -0.671724 0.432890 0.249401 -0.680064 0.372655 0.330642 -0.00000 3.2547 1.8822 -0.4006 3.7811 -43.1812 -38.9577 -46.0962 1.7024 -5.8530 6.5917 -0.4362 3.7873 -3.3512 1.7024 -5.8530 6.5917 9.1637 -4.9513 7.0455 13.3327 26.3574 5.7047 16.4399 15.1055 -19.3662 1.3855 -790.9636 -421.6559 -407.4290 -15.9441 -90.6628 18.6158 15.7386 -7.0607 37.2356 -250.3332 -181.2131 -114.2209 28.1420 1.9767 10.1825 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF49 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3451883 RMSD=8.005e-09 Dipole=-1.4702221,0.1105078,0.197909 Quadrupole=1.5281354,-6.4345154,4.90638,-2.6291278,0.2820988,-3.2831586 PG=C01 [X(H14O7)] 0 -1.2288815735 1.9799009173 -0.6840582966 0 -0.384065993 1.9458430606 -0.1519302752 0 -1.7470420987 2.7135570817 -0.3437722501 0 2.8347463316 0.9478917692 -2.1744172665 0 -2.0118906983 -1.4173713964 1.5190301462 0 -2.1066226942 -1.1761233952 0.572767612 0 -1.8576809081 -0.5507366838 -1.0811951244 0 -2.4289166273 -0.7010426394 -1.8400360541 0 -2.7248380461 -0.9713702617 1.9846927379 0 -1.7200935625 0.4316788235 -1.0007320166 0 2.6493600404 0.6448475099 -1.2819525879 0 2.0737120165 -0.1492803809 -1.361928402 0 0.913520891 -1.442090495 -0.9983400723 0 0.9512615515 -1.4581249971 -0.0266040763 0 -0.0133533306 -1.2213528053 -1.1898465709 0 0.6294986995 -0.9132615722 1.8157161026 0 -0.3322621191 -1.1182056978 1.8770501607 0 1.060440379 -1.3452790939 2.5589230979 0 1.0187396169 1.705431728 0.6838102987 0 1.701918192 1.5026150452 0.0113887044 0 0.9541115339 0.8950615409 1.2180067085