Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF38 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:-.6991,1.8533,-.7591;-.2115,2.0913,.0824;-1.0989,2.6597,-1.0896;.4379,.8196,-1.8886;-.3242,-2.1345,-1.2845;-1.0834,-1.7088,-.8576;-2.0695,-.345,.1432;-3.0233,-.2545,.1426;.0081,-1.4614,-1.9054;-1.704,.4836,-.2277;.9879,.1438,-2.3155;1.6839,-.0419,-1.6791;1.6081,-1.578,.4532;.906,-1.9055,-.1648;2.1064,-2.3509,.7238;.0528,-.2408,2.2548;.6788,-.7613,1.7074;-.8081,-.4137,1.8521;.4837,2.2469,1.5119;1.4327,2.384,1.5065;.3418,1.3434,1.9086; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071390/Gau-22231.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071390/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF38/ #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/ CONF38 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 1 2 4 5 5 5 7 7 9 11 13 13 13 16 16 16 19 19 2 3 4 10 19 11 6 9 14 8 10 11 12 14 15 17 17 18 21 20 21 1.0012 0.9588 1.9071 1.78 1.5972 0.9703 0.9695 0.9742 1.6791 0.9581 0.9786 1.9248 0.9612 0.9911 0.9586 1.7617 0.981 0.9661 1.6472 0.9589 0.9969 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 2 3 3 4 6 6 9 8 5 4 4 9 14 14 15 17 17 18 2 2 20 1 1 1 1 1 1 5 5 5 7 9 11 11 11 13 13 13 16 16 16 19 19 19 3 4 10 4 10 10 9 14 14 10 11 9 12 12 15 17 17 18 21 21 20 21 21 107.0294 109.6498 101.9414 120.0173 120.9764 95.5283 104.1426 102.7189 94.6415 106.9508 152.3336 101.457 104.6984 93.8063 106.1336 102.914 116.5511 103.9537 106.3268 103.9379 116.0788 101.8816 105.8209 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 A34 A35 1 1 1 5 13 16 1 1 1 5 13 16 2 4 10 14 17 21 2 4 10 14 17 21 19 11 7 13 16 19 19 11 7 13 16 19 12 6 9 1 1 4 12 6 9 1 1 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 178.1187 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 169.1106 173.6258 168.8211 169.3495 168.7602 189.3666 186.298 168.9797 182.724 175.4983 178.0768 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 2 3 4 2 2 3 3 10 10 3 3 4 4 10 10 6 14 6 6 9 9 5 5 14 14 15 15 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 9 9 13 13 13 13 16 16 16 16 7 7 7 11 11 11 11 11 11 19 19 19 19 19 19 9 9 13 13 13 13 11 11 16 16 16 16 19 19 19 19 8 8 8 9 12 9 12 9 12 20 21 20 21 20 21 11 11 15 17 15 17 4 12 18 21 18 21 2 20 2 20 116.2854 -2.1973 -133.2034 104.7682 10.0055 -128.7466 136.4906 1.4956 -93.2672 -98.3595 148.6655 36.5243 -76.4507 134.7082 21.7332 78.4552 -25.919 128.5272 3.6214 -126.7843 108.3099 -68.294 37.5456 0.1161 -106.4616 -115.1869 138.2354 72.256 -47.1196 -35.3848 -154.7604 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 245 A 238 A 364 245 394.1532092708 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= 3.26D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 23 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00234 0.00318 0.00419 0.00449 0.00590 0.00831 0.01127 0.01278 0.01420 0.01713 0.01967 0.02141 0.02413 0.03222 0.03421 0.03556 0.04063 0.04410 0.04879 0.05053 0.05426 0.05588 0.06592 0.06938 0.07053 0.07359 0.08045 0.08400 0.08595 0.09130 0.09231 0.09759 0.09847 0.11080 0.11606 0.12225 0.13285 0.14922 0.16551 0.17499 0.43027 0.46871 0.47890 0.49312 0.50380 0.52483 0.52823 0.53392 0.53978 0.55139 0.55713 0.55793 0.55833 0.56586 0.60781 0.95850 -1.44340294e-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 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 1.87944 1.81776 3.63364 3.42065 3.15324 1.83732 1.83572 1.84605 3.27421 1.81769 1.85492 3.64175 1.82820 1.87256 1.81695 3.47207 1.84769 1.83614 3.20211 1.81579 1.87717 1.87180 1.85132 1.82438 2.08925 2.17354 1.61588 1.80592 1.84943 1.60001 1.86460 2.58727 1.84651 1.83832 1.62813 1.87013 1.78316 2.16423 1.82062 1.97836 1.83399 2.20814 1.77984 1.87173 3.02181 2.91693 3.00870 2.80741 2.91181 2.94885 3.37558 3.19060 2.88734 3.22232 3.00416 2.99086 1.83050 -0.33371 -2.59833 2.01993 0.35870 -2.09554 2.52641 0.19371 -1.46752 -1.35136 2.85379 0.96678 -1.11125 2.60929 0.53126 1.38662 -0.47835 2.37361 0.00938 -2.11308 1.80587 -1.37057 0.49592 -0.09535 -1.99357 -2.18477 2.20019 1.30110 -1.01908 -0.62866 -2.94884 -0.00003 -0.00001 0.00002 0.00002 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00003 0.00000 -0.00004 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00003 0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00051 0.00052 -0.00004 0.00003 0.00002 -0.00005 0.00008 0.00001 -0.00003 0.00108 -0.00001 0.00003 0.00001 0.00004 0.00000 -0.00001 0.00021 0.00003 0.00001 -0.00010 -0.00007 0.00013 -0.00045 0.00036 0.00016 -0.00004 -0.00062 0.00019 -0.00004 -0.00063 -0.00016 -0.00005 0.00031 -0.00005 0.00019 0.00027 -0.00003 -0.00008 0.00001 0.00030 -0.00037 -0.00022 0.00015 0.00020 0.00001 0.00026 0.00005 0.00021 -0.00003 -0.00008 0.00002 -0.00011 -0.00000 0.00022 0.00058 0.00028 0.00054 0.00050 0.00018 -0.00008 -0.00041 0.00031 -0.00002 -0.00003 0.00048 -0.00073 -0.00022 -0.00053 -0.00001 -0.00021 0.00038 0.00039 -0.00002 0.00042 0.00001 -0.00022 -0.00020 0.00028 0.00029 0.00000 0.00001 -0.00015 -0.00017 -0.00014 -0.00017 -0.00002 -0.00001 0.00031 0.00022 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00004 0.00029 -0.00001 -0.00002 -0.00002 -0.00007 -0.00001 -0.00000 -0.00017 -0.00002 -0.00000 -0.00003 0.00008 0.00005 -0.00010 0.00008 -0.00006 0.00002 -0.00017 0.00016 0.00003 -0.00014 -0.00016 -0.00001 0.00000 0.00003 -0.00011 -0.00017 0.00002 -0.00006 -0.00005 -0.00006 -0.00020 0.00008 0.00034 0.00019 0.00004 0.00028 -0.00005 -0.00007 -0.00013 -0.00009 -0.00035 0.00006 -0.00010 0.00005 0.00023 0.00022 0.00030 -0.00030 -0.00030 -0.00040 -0.00040 -0.00036 -0.00036 -0.00000 0.00002 -0.00010 -0.00008 -0.00009 -0.00007 -0.00003 0.00011 -0.00017 0.00013 -0.00010 0.00020 0.00042 0.00038 -0.00018 -0.00009 0.00002 0.00011 0.00009 0.00028 0.00012 0.00032 0.00001 0.00000 -0.00021 0.00074 -0.00004 0.00001 0.00002 -0.00006 0.00005 -0.00000 -0.00007 0.00136 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00004 0.00001 0.00001 -0.00013 0.00000 0.00018 -0.00054 0.00043 0.00010 -0.00002 -0.00079 0.00035 -0.00001 -0.00076 -0.00032 -0.00006 0.00032 -0.00002 0.00008 0.00010 -0.00001 -0.00014 -0.00004 0.00023 -0.00057 -0.00014 0.00049 0.00039 0.00004 0.00054 0.00001 0.00014 -0.00016 -0.00017 -0.00034 -0.00004 -0.00011 0.00027 0.00080 0.00050 0.00083 0.00021 -0.00012 -0.00048 -0.00080 -0.00005 -0.00038 -0.00004 0.00050 -0.00084 -0.00030 -0.00061 -0.00008 -0.00024 0.00048 0.00022 0.00011 0.00032 0.00021 0.00020 0.00019 0.00010 0.00019 0.00002 0.00012 -0.00006 0.00011 -0.00003 0.00015 1.87945 1.81776 3.63343 3.42139 3.15320 1.83733 1.83574 1.84599 3.27427 1.81769 1.85485 3.64311 1.82819 1.87257 1.81694 3.47204 1.84768 1.83613 3.20215 1.81580 1.87718 1.87167 1.85133 1.82456 2.08871 2.17397 1.61598 1.80589 1.84864 1.60036 1.86459 2.58651 1.84620 1.83825 1.62844 1.87011 1.78324 2.16433 1.82061 1.97822 1.83396 2.20838 1.77926 1.87158 3.02229 2.91732 3.00874 2.80795 2.91181 2.94899 3.37542 3.19043 2.88700 3.22227 3.00406 2.99113 1.83130 -0.33321 -2.59749 2.02014 0.35858 -2.09602 2.52561 0.19366 -1.46790 -1.35140 2.85429 0.96595 -1.11155 2.60867 0.53118 1.38638 -0.47786 2.37383 0.00949 -2.11276 1.80609 -1.37037 0.49611 -0.09525 -1.99338 -2.18475 2.20031 1.30104 -1.01897 -0.62869 -2.94870 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000013 0.001442 0.000459 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.790747e-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 R21 1 1 1 1 2 4 5 5 5 7 7 9 11 13 13 13 16 16 16 19 19 2 3 4 10 19 11 6 9 14 8 10 11 12 14 15 17 17 18 21 20 21 0.9946 0.9619 1.9228 1.8101 1.6686 0.9723 0.9714 0.9769 1.7326 0.9619 0.9816 1.9271 0.9674 0.9909 0.9615 1.8373 0.9778 0.9716 1.6945 0.9609 0.9934 -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 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 2 3 3 4 6 6 9 8 5 4 4 9 14 14 15 17 17 18 2 2 20 1 1 1 1 1 1 5 5 5 7 9 11 11 11 13 13 13 16 16 16 19 19 19 3 4 10 4 10 10 9 14 14 10 11 9 12 12 15 17 17 18 21 21 20 21 21 107.2465 106.073 104.5296 119.7053 124.5345 92.5828 103.4713 105.9645 91.6739 106.8335 148.2399 105.7975 105.3278 93.2847 107.1504 102.1678 124.0011 104.3136 113.3514 105.0802 126.5173 101.9773 107.2421 -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 A33 A34 1 1 1 5 13 16 1 1 1 5 13 2 4 10 14 17 21 2 4 10 14 17 19 11 7 13 16 19 19 11 7 13 16 12 6 9 1 1 4 12 6 9 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.1369 -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 = 0.0 167.1277 172.3857 160.8525 166.8343 168.9564 193.4065 182.808 165.4323 184.6251 172.1259 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 3 4 2 2 3 3 10 10 3 3 4 4 10 10 6 14 6 6 9 9 5 5 14 14 15 15 17 17 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 9 9 13 13 13 13 16 16 16 7 7 7 11 11 11 11 11 11 19 19 19 19 19 19 9 9 13 13 13 13 11 11 16 16 16 16 19 19 19 8 8 8 9 12 9 12 9 12 20 21 20 21 20 21 11 11 15 17 15 17 4 12 18 21 18 21 2 20 2 104.8799 -19.1204 -148.8731 115.7337 20.5519 -120.0655 144.7526 11.099 -84.0828 -77.4272 163.5103 55.3925 -63.67 149.5013 30.4387 79.4475 -27.4072 135.9979 0.5374 -121.0706 103.469 -78.528 28.4142 -5.4632 -114.2232 -125.1782 126.0618 74.5478 -58.3887 -36.0196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0185327487 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:-.6991,1.8533,-.7591;-.2115,2.0913,.0824;-1.0989,2.6597,-1.0896;.4379,.8196,-1.8886;-.3242,-2.1345,-1.2845;-1.0834,-1.7088,-.8576;-2.0695,-.345,.1432;-3.0233,-.2545,.1426;.0081,-1.4614,-1.9054;-1.704,.4836,-.2277;.9879,.1438,-2.3155;1.6839,-.0419,-1.6791;1.6081,-1.578,.4532;.906,-1.9055,-.1648;2.1064,-2.3509,.7238;.0528,-.2408,2.2548;.6788,-.7613,1.7074;-.8081,-.4137,1.8521;.4837,2.2469,1.5119;1.4327,2.3839,1.5064;.3418,1.3434,1.9086; 0.000000 1.001182 0.000000 0.958825 1.576066 0.000000 1.907123 2.433849 2.527056 0.000000 4.039746 4.442787 4.860349 3.110107 0.000000 3.584185 4.010541 4.374753 3.125791 0.969480 0.000000 2.743108 3.064474 3.389718 3.430983 2.878708 1.958075 0.000000 3.264633 3.662269 3.703301 4.154452 3.585584 2.622728 0.958088 0.000000 3.577883 4.076840 4.344447 2.321209 0.974174 1.533111 3.123983 3.852261 0.000000 1.779991 2.215447 2.417548 2.731219 3.142560 2.364089 0.978624 1.556391 3.086915 0.000000 2.861926 3.313741 3.490993 0.970261 2.824015 3.138119 3.953650 4.721233 1.924761 3.423550 0.000000 3.180694 3.353480 3.922999 1.529234 2.926903 3.333327 4.183320 5.051825 2.207764 3.722990 0.961190 0.000000 4.308901 4.112422 5.259855 3.549956 2.657630 2.996542 3.891131 4.826769 2.852490 3.960311 3.318896 2.629091 0.000000 4.130161 4.157425 5.071096 3.258393 1.679110 2.115681 3.373930 4.273098 2.008272 3.538940 2.971855 2.524131 0.991053 0.000000 5.267392 5.051461 6.218419 4.434098 3.160384 3.617727 4.668942 5.571954 3.479543 4.843509 4.088070 3.359186 0.958625 1.558571 0.000000 3.746216 3.198097 4.574314 4.294251 4.031739 3.623941 2.995657 3.731513 4.335762 3.126358 4.680763 4.263243 2.729912 3.058338 3.318648 0.000000 3.849511 3.401594 4.763102 3.935618 3.441440 3.253088 3.189599 4.051108 3.740663 3.312516 4.135054 3.605032 1.761669 2.205910 2.352061 0.981018 0.000000 3.459680 3.124518 4.264258 4.131153 3.610200 3.015847 2.125098 2.802625 3.985253 2.435832 4.572178 4.337890 3.024940 3.038299 3.676963 0.966085 1.533881 0.000000 2.590610 1.597227 3.072885 3.688206 5.260204 4.870145 3.887168 4.520071 5.065139 3.304777 4.396172 4.106327 4.124945 4.498058 4.939071 2.631789 3.020906 2.977151 0.000000 3.155743 2.194809 3.636516 3.868221 5.593986 5.354466 4.644455 5.355140 5.334481 4.056804 4.452339 4.011947 4.103303 4.633584 4.846157 3.058337 3.240594 3.601065 0.958892 0.000000 2.908623 2.049547 3.577351 3.834402 4.768204 4.358827 3.432463 4.122636 4.746046 3.080349 4.438424 4.073345 3.500905 3.895251 4.262115 1.647152 2.141030 2.100718 0.996912 1.560302 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:-1.1064,-1.8024,.0763;-1.737,-1.1314,-.3166;-1.6015,-2.6142,.2001;.5175,-1.8185,-.9236;2.4323,.0594,.6511;1.7526,-.0447,1.3345;-.0416,-.2688,2.086;-.2237,-.5823,2.9728;2.2997,-.7071,.0647;-.4422,-.913,1.4677;1.3729,-1.6359,-1.3436;1.2258,-.8385,-1.8598;1.1848,1.6655,-1.0597;1.7303,1.1608,-.404;1.6999,2.4388,-1.2956;-1.1267,1.9323,.368;-.3154,1.956,-.1831;-.8502,1.4698,1.1698;-2.6253,.1073,-.7939;-2.6219,.2907,-1.7351;-2.1543,.8746,-.3658; 1.3040264 1.0287828 0.9018621 -19.14986 -19.14778 -19.13477 -19.13031 -19.12324 -19.11981 -19.11757 -1.04879 -1.03530 -1.02907 -1.02434 -1.01424 -1.00680 -1.00035 -0.57434 -0.56052 -0.54770 -0.54613 -0.53558 -0.53053 -0.52764 -0.45312 -0.43072 -0.42044 -0.40875 -0.39777 -0.39463 -0.37390 -0.34979 -0.34205 -0.33736 -0.32838 -0.32401 -0.31586 -0.30985 -0.01190 0.02541 0.02837 0.04257 0.06311 0.08605 0.09220 0.10224 0.10746 0.12407 0.13715 0.14337 0.14706 0.15100 0.15666 0.16136 0.17092 0.18312 0.18993 0.20462 0.21275 0.21775 0.22631 0.23310 0.24069 0.24343 0.24921 0.25184 0.25711 0.26212 0.26877 0.27038 0.28034 0.29559 0.29994 0.34022 0.35700 0.37957 0.40545 0.42817 0.45545 0.47061 0.48362 0.50919 0.51507 0.52667 0.53543 0.53770 0.54957 0.56782 0.57959 0.59376 0.61387 0.61990 0.64472 0.66390 0.89419 0.92200 0.95057 0.95106 0.96305 0.96839 0.98471 0.99194 0.99875 1.01404 1.02437 1.03271 1.04062 1.04649 1.06167 1.06556 1.07944 1.09060 1.09824 1.11891 1.14781 1.19271 1.22670 1.24463 1.26299 1.26398 1.28594 1.29095 1.31568 1.33947 1.34446 1.36393 1.37679 1.39680 1.41586 1.42182 1.45421 1.46809 1.47225 1.49661 1.52219 1.54672 1.57437 1.58488 1.59517 1.63033 1.64520 1.65777 1.67493 1.70937 1.71574 1.74884 1.76056 1.78299 1.81800 1.83724 2.00115 2.01625 2.02472 2.03796 2.05372 2.12528 2.18410 2.24361 2.28445 2.29191 2.31109 2.32479 2.40567 2.45642 2.46373 2.52626 2.54459 2.55851 2.57075 2.63956 2.64549 2.68565 2.70063 2.72326 2.76048 2.76838 2.80383 2.82546 3.05648 3.06445 3.07114 3.10675 3.11100 3.11472 3.12827 3.13387 3.14218 3.15085 3.15444 3.17343 3.20655 3.21576 3.28543 3.29884 3.30971 3.31993 3.34619 3.35804 3.36580 3.63970 3.66395 3.69933 3.71042 3.72333 3.76084 3.77615 3.87043 3.89370 3.90040 3.90497 3.91984 3.93113 3.94972 4.96644 4.98641 4.99971 5.00207 5.02084 5.03253 5.05845 5.34920 5.36212 5.38605 5.41748 5.44070 5.45437 5.49104 5.64097 5.64871 5.66659 5.67478 5.68838 5.69757 5.70945 49.86805 49.88408 49.90186 49.90568 49.92056 49.93638 49.95522 1-A. -1.8687 -1.0856 0.4241 2.2024 -56.8749 -45.3496 -37.8208 11.2509 0.2198 -8.2980 -10.1931 1.3322 8.8610 11.2509 0.2198 -8.2980 -7.3657 -9.4282 19.3228 -1.8522 0.9144 -14.4046 -15.4075 1.4033 2.4304 -5.3261 -941.7238 -517.3698 -293.9167 36.7214 -16.4008 111.9486 -59.0166 11.5687 -35.6243 -204.8990 -180.5476 -161.5839 -30.8469 0.7699 13.7486 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:-.7375,1.9342,-.7924;-.2818,2.2475,.0342;-1.0824,2.7124,-1.2403;.5212,.7947,-1.6949;-.4321,-2.2096,-1.3092;-1.1646,-1.7659,-.8506;-2.0471,-.3125,.1497;-2.9963,-.2327,.2835;-.0631,-1.5082,-1.8804;-1.7447,.5308,-.2515;1.0501,.0565,-2.0422;1.627,-.2101,-1.3128;1.6636,-1.7413,.305;.9255,-2.1207,-.2363;2.2709,-2.4607,.5002;.114,-.2282,2.068;.7543,-.7882,1.5858;-.7351,-.4011,1.6283;.4042,2.3741,1.5501;1.2739,2.7265,1.7565;.3863,1.4317,1.8638; 0.000000 0.994556 0.000000 0.961916 1.575342 0.000000 1.922838 2.396950 2.540806 0.000000 4.186994 4.657566 4.965210 3.175429 0.000000 3.725061 4.203506 4.495947 3.179836 0.971422 0.000000 2.765889 3.111826 3.465968 3.350358 2.887118 1.972755 0.000000 3.309826 3.685393 3.828662 4.164453 3.608305 2.644268 0.961882 0.000000 3.672694 4.221261 4.388885 2.383132 0.976886 1.529740 3.080156 3.861772 0.000000 1.810129 2.273547 2.485161 2.699550 3.217305 2.443364 0.981581 1.560629 3.104616 0.000000 2.878073 3.299395 3.499197 0.972269 2.805266 3.105792 3.812297 4.676139 1.927131 3.353017 0.000000 3.234142 3.390841 3.985884 1.542252 2.870118 3.229025 3.955791 4.891149 2.205319 3.611581 0.967444 0.000000 4.525328 4.446156 5.455645 3.425807 2.686489 3.055293 3.979359 4.898101 2.794943 4.133844 3.019579 2.227748 0.000000 4.417788 4.540056 5.329044 3.284926 1.732639 2.207161 3.500725 4.383533 2.013759 3.763048 2.831446 2.302408 0.990917 0.000000 5.480530 5.375923 6.405874 4.298588 3.262437 3.756335 4.835609 5.723168 3.467253 5.063510 3.780286 2.960825 0.961490 1.571076 0.000000 3.685460 3.228320 4.585162 3.920686 3.953386 3.537949 2.890893 3.585819 4.154414 3.067682 4.225060 3.703911 2.792638 3.090296 3.477675 0.000000 3.910567 3.563196 4.859514 3.650118 3.436430 3.251765 3.183802 4.008914 3.633321 3.370501 3.736813 3.081823 1.837340 2.263898 2.505207 0.977755 0.000000 3.363512 3.124374 4.247793 3.748631 3.462857 2.862181 1.978791 2.636269 3.740081 2.328378 4.107212 3.777008 3.049776 3.031757 3.814536 0.971642 1.539429 0.000000 2.642719 1.668624 3.179756 3.610830 5.466673 5.036191 3.897119 4.467932 5.201770 3.355743 4.323517 4.045898 4.480229 4.864787 5.287902 2.669159 3.181786 3.000924 0.000000 3.342195 2.369760 3.812286 4.026240 6.055879 5.737979 4.779809 5.400096 5.739952 4.238542 4.648540 4.262489 4.713760 5.252447 5.429468 3.189496 3.556990 3.719451 0.960873 0.000000 2.927527 2.111638 3.665071 3.617780 4.898617 4.471849 3.449892 4.087682 4.781601 3.134814 4.193871 3.784899 3.758890 4.161851 4.534542 1.694484 2.267308 2.161498 0.993354 1.573490 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:-1.4839,-1.6153,-.3035;-2.053,-.8222,-.4936;-2.0308,-2.3961,-.4319;.1131,-1.3879,-1.35;2.4616,-.5628,.6215;1.7559,-.6792,1.2787;-.1045,-.748,1.9315;-.379,-1.1167,2.7764;2.146,-1.0792,-.1453;-.6304,-1.2027,1.2385;1.0001,-1.183,-1.6913;1.0061,-.2254,-1.8291;1.6622,1.6073,-.7457;2.122,.934,-.1824;2.3076,2.2875,-.9584;-.6864,1.8253,.7495;.1186,1.9158,.202;-.4711,1.1161,1.3778;-2.7224,.7047,-.5633;-2.9918,1.1753,-1.3565;-2.0269,1.2553,-.1162; 1.3851034 0.9776579 0.8905640 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= 4.05D-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 -7.35200489e-01 -4.27111048e-01 1.66845587e-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 0.000027566 -0.003662257 -0.001483032 -0.000034167 0.001509574 0.000122608 -0.001121026 0.002894995 -0.001345607 -0.001666078 0.003065107 0.001656635 0.001108325 -0.001493352 0.000527355 -0.003070834 0.000990508 0.000974336 0.003948231 -0.004158936 0.002122024 -0.003544054 0.000290407 0.000033836 -0.000128365 0.001333629 -0.002702661 0.000017464 0.003193118 -0.001585850 -0.001510575 -0.003040954 -0.002552062 0.003410139 -0.000060961 0.002324111 0.000545170 0.002811724 0.000592655 -0.000738823 -0.001887375 -0.001402493 0.002464863 -0.002406779 0.000699227 -0.000023034 0.001164147 0.001544215 0.000969719 -0.001105084 -0.000352250 -0.003607710 -0.001455388 -0.001366554 -0.001164560 0.001056028 0.000086629 0.003144664 0.001391317 0.001017265 0.000973086 -0.000429469 0.001089613 0.004158936 0.001927082 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.322270388408 -535.322271207936 -0.000000819528 -535.322271209717 -0.000000001781 -535.322271217662 -0.000000007945 -535.322271218181 -0.000000000519 -535.322271218180 0.000000000001 -535.322271218 6 5.336089275458e+02 -2.053612261853e+03 5.909974792851e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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) PT4431.400S Mon Apr 24 12:41:45 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 -0.775989 0.442640 0.298899 0.380676 -0.666180 0.362547 -0.709500 0.298480 0.352233 0.378096 -0.625612 0.271465 -0.730603 0.394001 0.287534 -0.648244 0.382730 0.310036 -0.675648 0.266540 0.405898 -0.00000 -19.15246 -19.15109 -19.13326 -19.13290 -19.11656 -19.11437 -19.11297 -1.04763 -1.03548 -1.02634 -1.02100 -1.00649 -1.00118 -0.99626 -0.57514 -0.56187 -0.55105 -0.54452 -0.52792 -0.52512 -0.52018 -0.45027 -0.43054 -0.41868 -0.40361 -0.39573 -0.38862 -0.36946 -0.34999 -0.34344 -0.33426 -0.33008 -0.31897 -0.31328 -0.30234 -0.01020 0.02590 0.02708 0.04201 0.07158 0.08711 0.09197 0.10368 0.11153 0.12785 0.13278 0.14612 0.14622 0.15167 0.15937 0.16280 0.17292 0.18789 0.19285 0.20583 0.21599 0.22112 0.23092 0.23311 0.23904 0.24469 0.24594 0.25167 0.25659 0.26213 0.26529 0.26822 0.27181 0.29118 0.29639 0.31134 0.35422 0.38497 0.41845 0.43168 0.44597 0.46745 0.48841 0.50854 0.52204 0.52577 0.54084 0.54509 0.56391 0.56670 0.58150 0.59591 0.60748 0.62565 0.64655 0.65972 0.90335 0.91891 0.93426 0.95584 0.95783 0.97785 0.98452 0.99676 0.99900 1.01426 1.01552 1.02746 1.04171 1.04891 1.05933 1.06291 1.06939 1.07815 1.10008 1.10831 1.13015 1.19493 1.23801 1.25002 1.25880 1.27787 1.28745 1.30086 1.31687 1.33668 1.34990 1.36186 1.38471 1.39531 1.40494 1.42458 1.44432 1.46871 1.48732 1.49790 1.52367 1.55070 1.57263 1.58125 1.59198 1.61565 1.64263 1.66604 1.69022 1.70727 1.71850 1.74972 1.77319 1.80684 1.81784 1.85594 2.01021 2.01287 2.02381 2.02733 2.08314 2.16433 2.18563 2.24373 2.26811 2.28757 2.29815 2.30637 2.37585 2.41442 2.46535 2.47319 2.49287 2.50528 2.58676 2.62836 2.63743 2.65452 2.67703 2.68672 2.72787 2.76194 2.80559 2.82331 3.05895 3.06480 3.06789 3.11184 3.11291 3.11907 3.12712 3.13272 3.14053 3.14900 3.15621 3.17601 3.19715 3.21922 3.28322 3.29678 3.31399 3.32706 3.34385 3.36048 3.36233 3.66420 3.66982 3.69434 3.69750 3.72132 3.74264 3.77313 3.87168 3.89130 3.89706 3.89956 3.92306 3.92932 3.94975 4.96083 4.98518 4.99716 5.00361 5.01193 5.03678 5.06652 5.34268 5.35962 5.38449 5.40217 5.43598 5.45189 5.48839 5.62324 5.62960 5.63433 5.66193 5.67171 5.69197 5.71300 49.85913 49.88538 49.89665 49.90427 49.91719 49.93663 49.94533 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 -0.746158 0.413796 0.305371 0.372659 -0.627825 0.351372 -0.701039 0.302605 0.329934 0.369983 -0.648430 0.299808 -0.731873 0.373897 0.297247 -0.645369 0.380390 0.310006 -0.685220 0.278811 0.400035 -0.00000 -1.00339207e+00 -2.40204665e-01 9.37754086e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5504 -0.6105 0.2384 2.6332 -49.6647 -42.8766 -43.0323 11.9134 2.5367 -9.6887 -4.4735 2.3146 2.1589 11.9134 2.5367 -9.6887 -15.5158 -12.4248 28.0725 -6.0486 12.4566 -24.4973 -16.8947 0.8308 -6.2997 0.7735 -925.8952 -469.4220 -342.9990 73.7306 7.2210 82.9139 -41.3284 11.5227 -60.9006 -162.6405 -191.9677 -151.3359 -28.2108 12.2544 15.0068 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3222712 7.971E-9 1.713E-5 8.2557657,2.3549512,-10.6107169,-3.0322321,4.2785358,-4.6422884 C01 [X(H14O7)] -0.3493116 0.9352213 0.2768217 -0.000008406 0.000027755 0.000028977 -0.000004075 -0.000013471 -0.000023589 0.000017164 -0.000003550 0.000001073 0.000004565 -0.000026454 -0.000006337 0.000020441 0.000010752 -0.000004049 0.000018136 0.000001905 0.000012739 -0.000008252 0.000029890 0.000004175 0.000012531 -0.000001986 -0.000001844 -0.000040071 -0.000027031 -0.000033081 -0.000012846 -0.000042693 0.000009233 0.000024894 0.000021506 0.000013703 -0.000003643 0.000005573 -0.000004153 0.000008994 -0.000026848 -0.000019634 -0.000008402 0.000018082 0.000019166 -0.000009358 0.000016981 0.000010126 -0.000005764 -0.000011591 -0.000013903 -0.000007588 0.000006318 0.000008915 0.000003932 0.000011275 -0.000003831 0.000028632 0.000011798 0.000029522 -0.000016053 -0.000000830 -0.000006271 -0.000014832 -0.000007382 -0.000020935 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:-.7375,1.9342,-.7924;-.2818,2.2475,.0342;-1.0824,2.7124,-1.2403;.5212,.7947,-1.6949;-.4321,-2.2096,-1.3092;-1.1646,-1.7659,-.8506;-2.0471,-.3125,.1497;-2.9963,-.2327,.2835;-.0631,-1.5082,-1.8804;-1.7447,.5308,-.2515;1.0501,.0565,-2.0422;1.627,-.2101,-1.3128;1.6636,-1.7413,.305;.9255,-2.1207,-.2363;2.2709,-2.4607,.5002;.114,-.2282,2.068;.7543,-.7882,1.5858;-.7351,-.4011,1.6283;.4042,2.3741,1.5501;1.2739,2.7265,1.7565;.3863,1.4317,1.8638; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF38 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:-.7375,1.9342,-.7924;-.2818,2.2475,.0342;-1.0824,2.7124,-1.2403;.5212,.7947,-1.6949;-.4321,-2.2096,-1.3092;-1.1646,-1.7659,-.8506;-2.0471,-.3125,.1497;-2.9963,-.2327,.2835;-.0631,-1.5082,-1.8804;-1.7447,.5308,-.2515;1.0501,.0565,-2.0422;1.627,-.2101,-1.3128;1.6636,-1.7413,.305;.9255,-2.1207,-.2363;2.2709,-2.4607,.5002;.114,-.2282,2.068;.7543,-.7882,1.5858;-.7351,-.4011,1.6283;.4042,2.3741,1.5501;1.2739,2.7265,1.7565;.3863,1.4317,1.8638; Optimization 7H2O-solo/ CONF38 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/CONF38/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 1 2 4 5 5 5 7 7 9 11 13 13 13 16 16 16 19 19 2 3 4 10 19 11 6 9 14 8 10 11 12 14 15 17 17 18 21 20 21 0.9946 0.9619 1.9228 1.8101 1.6686 0.9723 0.9714 0.9769 1.7326 0.9619 0.9816 1.9271 0.9674 0.9909 0.9615 1.8373 0.9778 0.9716 1.6945 0.9609 0.9934 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 2 3 3 4 6 6 9 8 5 4 4 9 14 14 15 17 17 18 2 2 20 1 1 1 1 1 1 5 5 5 7 9 11 11 11 13 13 13 16 16 16 19 19 19 3 4 10 4 10 10 9 14 14 10 11 9 12 12 15 17 17 18 21 21 20 21 21 107.2465 106.073 104.5296 119.7053 124.5345 92.5828 103.4713 105.9645 91.6739 106.8335 148.2399 105.7975 105.3278 93.2847 107.1504 102.1678 124.0011 104.3136 113.3514 105.0802 126.5173 101.9773 107.2421 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 A34 A35 1 1 1 5 13 16 1 1 1 5 13 16 2 4 10 14 17 21 2 4 10 14 17 21 19 11 7 13 16 19 19 11 7 13 16 19 12 6 9 1 1 4 12 6 9 1 1 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 173.1369 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 167.1277 172.3857 160.8525 166.8343 168.9564 193.4065 182.808 165.4323 184.6251 172.1259 171.3636 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 2 3 4 2 2 3 3 10 10 3 3 4 4 10 10 6 14 6 6 9 9 5 5 14 14 15 15 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 9 9 13 13 13 13 16 16 16 16 7 7 7 11 11 11 11 11 11 19 19 19 19 19 19 9 9 13 13 13 13 11 11 16 16 16 16 19 19 19 19 8 8 8 9 12 9 12 9 12 20 21 20 21 20 21 11 11 15 17 15 17 4 12 18 21 18 21 2 20 2 20 104.8799 -19.1204 -148.8731 115.7337 20.5519 -120.0655 144.7526 11.099 -84.0828 -77.4272 163.5103 55.3925 -63.67 149.5013 30.4387 79.4475 -27.4072 135.9979 0.5374 -121.0706 103.469 -78.528 28.4142 -5.4632 -114.2232 -125.1782 126.0618 74.5478 -58.3887 -36.0196 -168.9562 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00078 0.00145 0.00164 0.00187 0.00259 0.00353 0.00444 0.00476 0.00581 0.00661 0.00873 0.00967 0.00993 0.01085 0.01285 0.01299 0.01450 0.01489 0.01570 0.01609 0.01731 0.01865 0.02088 0.02153 0.02236 0.02285 0.02698 0.02828 0.02983 0.03460 0.04015 0.04170 0.05123 0.05570 0.06200 0.06757 0.07464 0.09358 0.10443 0.10955 0.14658 0.24595 0.41218 0.42728 0.44173 0.47049 0.47299 0.47631 0.48510 0.49099 0.49956 0.51366 0.53915 0.54061 0.54179 0.54373 0.57290 Angle between quadratic step and forces= 61.44 degrees. 1 2 3 0.00129086 0.00000234 0.00000000 0.00000161 0.00000044 0.00000044 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 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 1.87944 1.81776 3.63364 3.42065 3.15324 1.83732 1.83572 1.84605 3.27421 1.81769 1.85492 3.64175 1.82820 1.87256 1.81695 3.47207 1.84769 1.83614 3.20211 1.81579 1.87717 1.87180 1.85132 1.82438 2.08925 2.17354 1.61588 1.80592 1.84943 1.60001 1.86460 2.58727 1.84651 1.83832 1.62813 1.87013 1.78316 2.16423 1.82062 1.97836 1.83399 2.20814 1.77984 1.87173 3.02181 2.91693 3.00870 2.80741 2.91181 2.94885 3.37558 3.19060 2.88734 3.22232 3.00416 2.99086 1.83050 -0.33371 -2.59833 2.01993 0.35870 -2.09554 2.52641 0.19371 -1.46752 -1.35136 2.85379 0.96678 -1.11125 2.60929 0.53126 1.38662 -0.47835 2.37361 0.00938 -2.11308 1.80587 -1.37057 0.49592 -0.09535 -1.99357 -2.18477 2.20019 1.30110 -1.01908 -0.62866 -2.94884 -0.00003 -0.00001 0.00002 0.00002 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00003 0.00000 -0.00004 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00003 0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00002 0.00152 0.00031 0.00046 -0.00007 0.00005 -0.00019 -0.00023 -0.00002 -0.00008 0.00524 -0.00000 -0.00002 -0.00003 0.00009 -0.00003 -0.00001 -0.00005 -0.00002 -0.00001 -0.00014 0.00012 0.00080 -0.00187 0.00115 0.00011 0.00014 -0.00136 0.00154 0.00010 -0.00377 -0.00117 -0.00020 -0.00055 0.00009 -0.00019 -0.00140 0.00002 -0.00052 0.00030 -0.00065 -0.00134 -0.00002 0.00077 0.00127 -0.00008 0.00071 0.00024 0.00014 -0.00005 -0.00023 -0.00080 -0.00005 0.00015 0.00034 0.00094 -0.00068 0.00109 0.00126 0.00195 -0.00058 0.00011 0.00025 0.00094 -0.00003 0.00162 -0.00233 -0.00068 -0.00192 -0.00027 -0.00114 -0.00014 -0.00037 0.00161 0.00021 0.00219 0.00156 0.00101 -0.00055 -0.00085 0.00035 0.00005 -0.00012 0.00165 -0.00016 0.00161 -0.00007 -0.00002 0.00152 0.00031 0.00046 -0.00007 0.00005 -0.00019 -0.00023 -0.00002 -0.00008 0.00524 -0.00000 -0.00002 -0.00003 0.00009 -0.00003 -0.00001 -0.00005 -0.00002 -0.00001 -0.00014 0.00012 0.00080 -0.00187 0.00115 0.00011 0.00014 -0.00136 0.00154 0.00010 -0.00377 -0.00117 -0.00020 -0.00055 0.00009 -0.00019 -0.00140 0.00002 -0.00052 0.00030 -0.00065 -0.00134 -0.00002 0.00077 0.00127 -0.00008 0.00071 0.00024 0.00014 -0.00005 -0.00023 -0.00080 -0.00005 0.00015 0.00034 0.00094 -0.00068 0.00109 0.00126 0.00195 -0.00058 0.00011 0.00025 0.00094 -0.00003 0.00162 -0.00233 -0.00069 -0.00192 -0.00027 -0.00114 -0.00014 -0.00037 0.00161 0.00021 0.00219 0.00156 0.00101 -0.00055 -0.00085 0.00035 0.00005 -0.00012 0.00165 -0.00016 0.00161 1.87937 1.81774 3.63516 3.42096 3.15370 1.83725 1.83577 1.84586 3.27398 1.81767 1.85484 3.64699 1.82820 1.87254 1.81692 3.47216 1.84766 1.83612 3.20206 1.81576 1.87716 1.87166 1.85144 1.82519 2.08739 2.17468 1.61598 1.80606 1.84807 1.60156 1.86470 2.58350 1.84534 1.83812 1.62758 1.87022 1.78297 2.16283 1.82063 1.97784 1.83429 2.20750 1.77850 1.87171 3.02258 2.91820 3.00861 2.80811 2.91205 2.94899 3.37553 3.19037 2.88654 3.22226 3.00432 2.99120 1.83144 -0.33439 -2.59723 2.02120 0.36065 -2.09612 2.52652 0.19397 -1.46658 -1.35139 2.85541 0.96445 -1.11194 2.60737 0.53098 1.38548 -0.47849 2.37324 0.01099 -2.11287 1.80806 -1.36901 0.49693 -0.09590 -1.99442 -2.18442 2.20024 1.30098 -1.01743 -0.62882 -2.94724 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000013 0.004412 0.001291 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.974893e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 393.7021341988 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) -0.0185503946 0.000000 0.994556 0.000000 0.961916 1.575342 0.000000 1.922838 2.396950 2.540806 0.000000 4.186994 4.657566 4.965210 3.175429 0.000000 3.725061 4.203506 4.495947 3.179836 0.971422 0.000000 2.765889 3.111826 3.465968 3.350358 2.887118 1.972755 0.000000 3.309826 3.685393 3.828662 4.164453 3.608305 2.644268 0.961882 0.000000 3.672694 4.221261 4.388885 2.383132 0.976886 1.529740 3.080156 3.861772 0.000000 1.810129 2.273547 2.485161 2.699550 3.217305 2.443364 0.981581 1.560629 3.104616 0.000000 2.878073 3.299395 3.499197 0.972269 2.805266 3.105792 3.812297 4.676139 1.927131 3.353017 0.000000 3.234142 3.390841 3.985884 1.542252 2.870118 3.229025 3.955791 4.891149 2.205319 3.611581 0.967444 0.000000 4.525328 4.446156 5.455645 3.425807 2.686489 3.055293 3.979359 4.898101 2.794943 4.133844 3.019579 2.227748 0.000000 4.417788 4.540056 5.329044 3.284926 1.732639 2.207161 3.500725 4.383533 2.013759 3.763048 2.831446 2.302408 0.990917 0.000000 5.480530 5.375923 6.405874 4.298588 3.262437 3.756335 4.835609 5.723168 3.467253 5.063510 3.780286 2.960825 0.961490 1.571076 0.000000 3.685460 3.228320 4.585162 3.920686 3.953386 3.537949 2.890893 3.585819 4.154414 3.067682 4.225060 3.703911 2.792638 3.090296 3.477675 0.000000 3.910567 3.563196 4.859514 3.650118 3.436430 3.251765 3.183802 4.008914 3.633321 3.370501 3.736813 3.081823 1.837340 2.263898 2.505207 0.977755 0.000000 3.363512 3.124374 4.247793 3.748631 3.462857 2.862181 1.978791 2.636269 3.740081 2.328378 4.107212 3.777008 3.049776 3.031757 3.814536 0.971642 1.539429 0.000000 2.642719 1.668624 3.179756 3.610830 5.466673 5.036191 3.897119 4.467932 5.201770 3.355743 4.323517 4.045898 4.480229 4.864787 5.287902 2.669159 3.181786 3.000924 0.000000 3.342195 2.369760 3.812286 4.026240 6.055879 5.737979 4.779809 5.400096 5.739952 4.238542 4.648540 4.262489 4.713760 5.252447 5.429468 3.189496 3.556990 3.719451 0.960873 0.000000 2.927527 2.111638 3.665071 3.617780 4.898617 4.471849 3.449892 4.087682 4.781601 3.134814 4.193871 3.784899 3.758890 4.161851 4.534542 1.694484 2.267308 2.161498 0.993354 1.573490 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:-1.4839,-1.6153,-.3035;-2.053,-.8222,-.4936;-2.0308,-2.3961,-.4319;.1131,-1.3879,-1.35;2.4616,-.5628,.6215;1.7559,-.6792,1.2787;-.1045,-.748,1.9315;-.379,-1.1167,2.7764;2.146,-1.0792,-.1453;-.6304,-1.2027,1.2385;1.0001,-1.183,-1.6913;1.0061,-.2254,-1.8291;1.6622,1.6073,-.7457;2.122,.934,-.1824;2.3076,2.2875,-.9584;-.6864,1.8253,.7495;.1186,1.9158,.202;-.4711,1.1161,1.3778;-2.7224,.7047,-.5633;-2.9918,1.1753,-1.3565;-2.0269,1.2553,-.1162; 1.3851034 0.9776579 0.8905640 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= 4.05D-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 -535.322271218182 -535.322271218 1 5.336089275265e+02 -2.053612257180e+03 5.909974746314e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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. 6385 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068042. 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= 3.01D+01 1.13D+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= 1.81D+00 2.02D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.74D-02 1.19D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 4.90D-05 7.30D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 6.02D-08 2.16D-05. 35 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 4.10D-11 5.83D-07. 4 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.28D-14 2.22D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 354 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 63.041 1.150 61.421 1.254 -1.640 59.494 71.276 2.129 72.601 1.155 -2.812 71.377 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1716.100S Mon Apr 24 12:45:24 2023 -19.15246 -19.15109 -19.13326 -19.13290 -19.11656 -19.11437 -19.11297 -1.04763 -1.03548 -1.02634 -1.02100 -1.00649 -1.00118 -0.99626 -0.57514 -0.56187 -0.55105 -0.54452 -0.52792 -0.52512 -0.52018 -0.45027 -0.43054 -0.41868 -0.40361 -0.39573 -0.38862 -0.36946 -0.34999 -0.34344 -0.33426 -0.33008 -0.31897 -0.31328 -0.30234 -0.01020 0.02590 0.02708 0.04201 0.07158 0.08711 0.09197 0.10368 0.11153 0.12785 0.13278 0.14612 0.14622 0.15167 0.15937 0.16280 0.17292 0.18789 0.19285 0.20583 0.21599 0.22112 0.23092 0.23311 0.23904 0.24469 0.24594 0.25167 0.25659 0.26213 0.26529 0.26822 0.27181 0.29118 0.29639 0.31134 0.35422 0.38497 0.41845 0.43168 0.44597 0.46745 0.48841 0.50854 0.52204 0.52577 0.54084 0.54509 0.56391 0.56670 0.58150 0.59591 0.60748 0.62565 0.64655 0.65972 0.90335 0.91891 0.93426 0.95584 0.95783 0.97785 0.98452 0.99676 0.99900 1.01426 1.01552 1.02746 1.04171 1.04891 1.05933 1.06291 1.06939 1.07815 1.10008 1.10831 1.13015 1.19493 1.23801 1.25002 1.25880 1.27787 1.28745 1.30086 1.31687 1.33668 1.34990 1.36186 1.38471 1.39531 1.40494 1.42458 1.44432 1.46871 1.48732 1.49790 1.52367 1.55070 1.57263 1.58125 1.59198 1.61565 1.64263 1.66604 1.69022 1.70727 1.71850 1.74972 1.77319 1.80684 1.81784 1.85594 2.01021 2.01287 2.02381 2.02733 2.08314 2.16433 2.18563 2.24373 2.26811 2.28757 2.29815 2.30637 2.37585 2.41442 2.46535 2.47319 2.49287 2.50528 2.58676 2.62836 2.63743 2.65452 2.67703 2.68672 2.72787 2.76194 2.80559 2.82331 3.05895 3.06480 3.06789 3.11184 3.11291 3.11907 3.12712 3.13272 3.14053 3.14900 3.15621 3.17601 3.19715 3.21922 3.28322 3.29678 3.31399 3.32706 3.34385 3.36048 3.36233 3.66420 3.66982 3.69434 3.69750 3.72132 3.74264 3.77313 3.87168 3.89130 3.89706 3.89956 3.92306 3.92932 3.94975 4.96083 4.98518 4.99716 5.00361 5.01193 5.03678 5.06652 5.34268 5.35962 5.38449 5.40217 5.43598 5.45189 5.48839 5.62324 5.62960 5.63433 5.66193 5.67171 5.69197 5.71300 49.85913 49.88538 49.89665 49.90427 49.91719 49.93663 49.94533 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 -0.746158 0.413796 0.305371 0.372659 -0.627825 0.351372 -0.701039 0.302605 0.329934 0.369983 -0.648430 0.299808 -0.731873 0.373897 0.297247 -0.645369 0.380390 0.310006 -0.685220 0.278811 0.400035 -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 -0.026991 0.053481 -0.028451 0.024037 -0.060729 0.045027 -0.006374 0.00000 -1.00339231e+00 -2.40204730e-01 9.37752279e-02 6.30407875e+01 1.14999736e+00 6.14210974e+01 1.25414857e+00 -1.64041805e+00 5.94942621e+01 -6.7893 -2.5475 -0.0012 -0.0012 0.0003 3.5605 49.1160 53.8535 70.3686 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 49.1116 53.8525 70.3679 78.1116 95.5073 105.9343 155.8706 174.2541 192.0288 204.8283 222.0774 227.6832 254.7986 267.1170 274.1867 287.8389 301.4878 306.6256 328.3589 404.5936 446.5787 460.7268 501.1868 509.4329 529.2418 578.1561 582.7825 627.4235 677.8325 712.0646 733.5797 798.0585 821.0347 918.9058 983.9662 1032.6499 1638.7129 1643.8017 1653.8031 1670.4724 1696.1568 1713.4326 1718.1442 3197.6475 3299.0951 3307.7544 3494.6466 3575.9190 3596.6088 3668.2046 3693.2897 3720.4675 3790.3139 3878.3647 3881.6902 3882.9882 3890.6451 4.7045 6.0011 6.3078 6.3589 6.5053 4.9922 5.0281 5.1340 5.9371 4.5920 6.0649 4.6275 1.2934 3.0679 1.5251 2.2094 1.5409 3.3024 1.2012 1.0553 1.0484 1.0400 1.0803 1.0745 1.0432 1.0705 1.0551 1.0570 1.0527 1.0569 1.0599 1.0605 1.0746 1.0640 1.0490 1.0408 1.0719 1.0741 1.0720 1.0729 1.0660 1.0725 1.0676 1.0683 1.0660 1.0648 1.0624 1.0589 1.0572 1.0526 1.0700 1.0709 1.0755 1.0665 1.0681 1.0668 1.0667 0.0067 0.0103 0.0184 0.0229 0.0350 0.0330 0.0720 0.0918 0.1290 0.1135 0.1762 0.1413 0.0495 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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:-.7375,1.9342,-.7924;-.2818,2.2475,.0342;-1.0824,2.7124,-1.2403;.5212,.7947,-1.6949;-.4321,-2.2096,-1.3092;-1.1646,-1.7659,-.8506;-2.0471,-.3125,.1497;-2.9963,-.2327,.2835;-.0631,-1.5082,-1.8804;-1.7447,.5308,-.2515;1.0501,.0565,-2.0422;1.627,-.2101,-1.3128;1.6636,-1.7413,.305;.9255,-2.1207,-.2363;2.2709,-2.4607,.5002;.114,-.2282,2.068;.7543,-.7882,1.5858;-.7351,-.4011,1.6283;.4042,2.3741,1.5501;1.2739,2.7265,1.7565;.3863,1.4317,1.8638; 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:-.7375,1.9342,-.7924;-.2818,2.2475,.0342;-1.0824,2.7124,-1.2403;.5212,.7947,-1.6949;-.4321,-2.2096,-1.3092;-1.1646,-1.7659,-.8506;-2.0471,-.3125,.1497;-2.9963,-.2327,.2835;-.0631,-1.5082,-1.8804;-1.7447,.5308,-.2515;1.0501,.0565,-2.0422;1.627,-.2101,-1.3128;1.6636,-1.7413,.305;.9255,-2.1207,-.2363;2.2709,-2.4607,.5002;.114,-.2282,2.068;.7543,-.7882,1.5858;-.7351,-.4011,1.6283;.4042,2.3741,1.5501;1.2739,2.7265,1.7565;.3863,1.4317,1.8638; 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/ CONF38 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 35 393.7021341988 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) -0.0185503946 0.000000 0.994556 0.000000 0.961916 1.575342 0.000000 1.922838 2.396950 2.540806 0.000000 4.186994 4.657566 4.965210 3.175429 0.000000 3.725061 4.203506 4.495947 3.179836 0.971422 0.000000 2.765889 3.111826 3.465968 3.350358 2.887118 1.972755 0.000000 3.309826 3.685393 3.828662 4.164453 3.608305 2.644268 0.961882 0.000000 3.672694 4.221261 4.388885 2.383132 0.976886 1.529740 3.080156 3.861772 0.000000 1.810129 2.273547 2.485161 2.699550 3.217305 2.443364 0.981581 1.560629 3.104616 0.000000 2.878073 3.299395 3.499197 0.972269 2.805266 3.105792 3.812297 4.676139 1.927131 3.353017 0.000000 3.234142 3.390841 3.985884 1.542252 2.870118 3.229025 3.955791 4.891149 2.205319 3.611581 0.967444 0.000000 4.525328 4.446156 5.455645 3.425807 2.686489 3.055293 3.979359 4.898101 2.794943 4.133844 3.019579 2.227748 0.000000 4.417788 4.540056 5.329044 3.284926 1.732639 2.207161 3.500725 4.383533 2.013759 3.763048 2.831446 2.302408 0.990917 0.000000 5.480530 5.375923 6.405874 4.298588 3.262437 3.756335 4.835609 5.723168 3.467253 5.063510 3.780286 2.960825 0.961490 1.571076 0.000000 3.685460 3.228320 4.585162 3.920686 3.953386 3.537949 2.890893 3.585819 4.154414 3.067682 4.225060 3.703911 2.792638 3.090296 3.477675 0.000000 3.910567 3.563196 4.859514 3.650118 3.436430 3.251765 3.183802 4.008914 3.633321 3.370501 3.736813 3.081823 1.837340 2.263898 2.505207 0.977755 0.000000 3.363512 3.124374 4.247793 3.748631 3.462857 2.862181 1.978791 2.636269 3.740081 2.328378 4.107212 3.777008 3.049776 3.031757 3.814536 0.971642 1.539429 0.000000 2.642719 1.668624 3.179756 3.610830 5.466673 5.036191 3.897119 4.467932 5.201770 3.355743 4.323517 4.045898 4.480229 4.864787 5.287902 2.669159 3.181786 3.000924 0.000000 3.342195 2.369760 3.812286 4.026240 6.055879 5.737979 4.779809 5.400096 5.739952 4.238542 4.648540 4.262489 4.713760 5.252447 5.429468 3.189496 3.556990 3.719451 0.960873 0.000000 2.927527 2.111638 3.665071 3.617780 4.898617 4.471849 3.449892 4.087682 4.781601 3.134814 4.193871 3.784899 3.758890 4.161851 4.534542 1.694484 2.267308 2.161498 0.993354 1.573490 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:-1.4839,-1.6153,-.3035;-2.053,-.8222,-.4936;-2.0308,-2.3961,-.4319;.1131,-1.3879,-1.35;2.4616,-.5628,.6215;1.7559,-.6792,1.2787;-.1045,-.748,1.9315;-.379,-1.1167,2.7764;2.146,-1.0792,-.1453;-.6304,-1.2027,1.2385;1.0001,-1.183,-1.6913;1.0061,-.2254,-1.8291;1.6622,1.6073,-.7457;2.122,.934,-.1824;2.3076,2.2875,-.9584;-.6864,1.8253,.7495;.1186,1.9158,.202;-.4711,1.1161,1.3778;-2.7224,.7047,-.5633;-2.9918,1.1753,-1.3565;-2.0269,1.2553,-.1162; 1.3851034 0.9776579 0.8905640 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= 4.05D-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 -535.322271218188 -535.322271218 1 5.336089274584e+02 -2.053612257485e+03 5.909974750037e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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. PT33.500S Mon Apr 24 12:45:29 2023 -19.15246 -19.15109 -19.13326 -19.13290 -19.11656 -19.11437 -19.11297 -1.04763 -1.03548 -1.02634 -1.02100 -1.00649 -1.00118 -0.99626 -0.57514 -0.56187 -0.55105 -0.54452 -0.52792 -0.52512 -0.52018 -0.45027 -0.43054 -0.41868 -0.40361 -0.39573 -0.38862 -0.36946 -0.34999 -0.34344 -0.33426 -0.33008 -0.31897 -0.31328 -0.30234 -0.01020 0.02590 0.02708 0.04201 0.07158 0.08711 0.09197 0.10368 0.11153 0.12785 0.13278 0.14612 0.14622 0.15167 0.15937 0.16280 0.17292 0.18789 0.19285 0.20583 0.21599 0.22112 0.23092 0.23311 0.23904 0.24469 0.24594 0.25167 0.25659 0.26213 0.26529 0.26822 0.27181 0.29118 0.29639 0.31134 0.35422 0.38497 0.41845 0.43168 0.44597 0.46745 0.48841 0.50854 0.52204 0.52577 0.54084 0.54509 0.56391 0.56670 0.58150 0.59591 0.60748 0.62565 0.64655 0.65972 0.90335 0.91891 0.93426 0.95584 0.95783 0.97785 0.98452 0.99676 0.99900 1.01426 1.01552 1.02746 1.04171 1.04891 1.05933 1.06291 1.06939 1.07815 1.10008 1.10831 1.13015 1.19493 1.23801 1.25002 1.25880 1.27787 1.28745 1.30086 1.31687 1.33668 1.34990 1.36186 1.38471 1.39531 1.40494 1.42458 1.44432 1.46871 1.48732 1.49790 1.52367 1.55070 1.57263 1.58125 1.59198 1.61565 1.64263 1.66604 1.69022 1.70727 1.71850 1.74972 1.77319 1.80684 1.81784 1.85594 2.01021 2.01287 2.02381 2.02733 2.08314 2.16433 2.18563 2.24373 2.26811 2.28757 2.29815 2.30637 2.37585 2.41442 2.46535 2.47319 2.49287 2.50528 2.58676 2.62836 2.63743 2.65452 2.67703 2.68672 2.72787 2.76194 2.80559 2.82331 3.05895 3.06480 3.06789 3.11184 3.11291 3.11907 3.12712 3.13272 3.14053 3.14900 3.15621 3.17601 3.19715 3.21922 3.28322 3.29678 3.31399 3.32706 3.34385 3.36048 3.36233 3.66420 3.66982 3.69434 3.69750 3.72132 3.74264 3.77313 3.87168 3.89130 3.89706 3.89956 3.92306 3.92932 3.94975 4.96083 4.98518 4.99716 5.00361 5.01193 5.03678 5.06652 5.34268 5.35962 5.38449 5.40217 5.43598 5.45189 5.48839 5.62324 5.62960 5.63433 5.66193 5.67171 5.69197 5.71300 49.85913 49.88538 49.89665 49.90427 49.91719 49.93663 49.94533 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 -0.746158 0.413796 0.305371 0.372659 -0.627825 0.351372 -0.701039 0.302605 0.329934 0.369983 -0.648430 0.299808 -0.731873 0.373897 0.297247 -0.645369 0.380390 0.310006 -0.685220 0.278811 0.400035 -0.00000 -2.5504 -0.6105 0.2384 2.6332 -49.6647 -42.8766 -43.0323 11.9134 2.5367 -9.6887 -4.4735 2.3146 2.1589 11.9134 2.5367 -9.6887 -15.5158 -12.4248 28.0725 -6.0486 12.4566 -24.4973 -16.8947 0.8308 -6.2997 0.7735 -925.8952 -469.4221 -342.9990 73.7306 7.2210 82.9139 -41.3284 11.5227 -60.9006 -162.6405 -191.9677 -151.3359 -28.2108 12.2544 15.0068 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF38 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3222712 RMSD=2.047e-09 Dipole=-0.3493116,0.9352214,0.2768216 Quadrupole=8.2557657,2.3549519,-10.6107177,-3.0322319,4.2785353,-4.6422882 PG=C01 [X(H14O7)] 0 -0.7375062647 1.934179228 -0.7923608548 0 -0.2817751691 2.2475120948 0.034243015 0 -1.0824070785 2.7124082604 -1.240340609 0 0.5211953227 0.7947259045 -1.6949246303 0 -0.4321474755 -2.2095560435 -1.3092062287 0 -1.1645899436 -1.7658598057 -0.8505977113 0 -2.0471383907 -0.3124920712 0.1496976689 0 -2.996313857 -0.2326615763 0.2835282398 0 -0.0630907582 -1.508215927 -1.8803670098 0 -1.7447163072 0.53077616 -0.2514764647 0 1.0501185375 0.0565233346 -2.0422049615 0 1.6269627586 -0.210148631 -1.3127634264 0 1.663624193 -1.7412735204 0.3050044037 0 0.9254625757 -2.1207221383 -0.2363397313 0 2.2708994963 -2.4607023036 0.5002011579 0 0.1139597038 -0.2282395163 2.0679833533 0 0.7542546569 -0.788203751 1.5858342692 0 -0.7351025015 -0.4010953375 1.6283209138 0 0.4041632784 2.3740616471 1.5500859563 0 1.2739171226 2.7264794835 1.7565020179 0 0.386262347 1.4317091304 1.8637796965 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:-.7375,1.9342,-.7924;-.2818,2.2475,.0342;-1.0824,2.7124,-1.2403;.5212,.7947,-1.6949;-.4321,-2.2096,-1.3092;-1.1646,-1.7659,-.8506;-2.0471,-.3125,.1497;-2.9963,-.2327,.2835;-.0631,-1.5082,-1.8804;-1.7447,.5308,-.2515;1.0501,.0565,-2.0422;1.627,-.2101,-1.3128;1.6636,-1.7413,.305;.9255,-2.1207,-.2363;2.2709,-2.4607,.5002;.114,-.2282,2.068;.7543,-.7882,1.5858;-.7351,-.4011,1.6283;.4042,2.3741,1.5501;1.2739,2.7265,1.7565;.3863,1.4317,1.8638; 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/ CONF38 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 35 393.7021341988 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) -0.0185503946 0.000000 0.994556 0.000000 0.961916 1.575342 0.000000 1.922838 2.396950 2.540806 0.000000 4.186994 4.657566 4.965210 3.175429 0.000000 3.725061 4.203506 4.495947 3.179836 0.971422 0.000000 2.765889 3.111826 3.465968 3.350358 2.887118 1.972755 0.000000 3.309826 3.685393 3.828662 4.164453 3.608305 2.644268 0.961882 0.000000 3.672694 4.221261 4.388885 2.383132 0.976886 1.529740 3.080156 3.861772 0.000000 1.810129 2.273547 2.485161 2.699550 3.217305 2.443364 0.981581 1.560629 3.104616 0.000000 2.878073 3.299395 3.499197 0.972269 2.805266 3.105792 3.812297 4.676139 1.927131 3.353017 0.000000 3.234142 3.390841 3.985884 1.542252 2.870118 3.229025 3.955791 4.891149 2.205319 3.611581 0.967444 0.000000 4.525328 4.446156 5.455645 3.425807 2.686489 3.055293 3.979359 4.898101 2.794943 4.133844 3.019579 2.227748 0.000000 4.417788 4.540056 5.329044 3.284926 1.732639 2.207161 3.500725 4.383533 2.013759 3.763048 2.831446 2.302408 0.990917 0.000000 5.480530 5.375923 6.405874 4.298588 3.262437 3.756335 4.835609 5.723168 3.467253 5.063510 3.780286 2.960825 0.961490 1.571076 0.000000 3.685460 3.228320 4.585162 3.920686 3.953386 3.537949 2.890893 3.585819 4.154414 3.067682 4.225060 3.703911 2.792638 3.090296 3.477675 0.000000 3.910567 3.563196 4.859514 3.650118 3.436430 3.251765 3.183802 4.008914 3.633321 3.370501 3.736813 3.081823 1.837340 2.263898 2.505207 0.977755 0.000000 3.363512 3.124374 4.247793 3.748631 3.462857 2.862181 1.978791 2.636269 3.740081 2.328378 4.107212 3.777008 3.049776 3.031757 3.814536 0.971642 1.539429 0.000000 2.642719 1.668624 3.179756 3.610830 5.466673 5.036191 3.897119 4.467932 5.201770 3.355743 4.323517 4.045898 4.480229 4.864787 5.287902 2.669159 3.181786 3.000924 0.000000 3.342195 2.369760 3.812286 4.026240 6.055879 5.737979 4.779809 5.400096 5.739952 4.238542 4.648540 4.262489 4.713760 5.252447 5.429468 3.189496 3.556990 3.719451 0.960873 0.000000 2.927527 2.111638 3.665071 3.617780 4.898617 4.471849 3.449892 4.087682 4.781601 3.134814 4.193871 3.784899 3.758890 4.161851 4.534542 1.694484 2.267308 2.161498 0.993354 1.573490 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:-1.4839,-1.6153,-.3035;-2.053,-.8222,-.4936;-2.0308,-2.3961,-.4319;.1131,-1.3879,-1.35;2.4616,-.5628,.6215;1.7559,-.6792,1.2787;-.1045,-.748,1.9315;-.379,-1.1167,2.7764;2.146,-1.0792,-.1453;-.6304,-1.2027,1.2385;1.0001,-1.183,-1.6913;1.0061,-.2254,-1.8291;1.6622,1.6073,-.7457;2.122,.934,-.1824;2.3076,2.2875,-.9584;-.6864,1.8253,.7495;.1186,1.9158,.202;-.4711,1.1161,1.3778;-2.7224,.7047,-.5633;-2.9918,1.1753,-1.3565;-2.0269,1.2553,-.1162; 1.3851034 0.9776579 0.8905640 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= 4.05D-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 -535.322271218188 -535.322271218 1 5.336089274584e+02 -2.053612257485e+03 5.909974750037e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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 7.1545 173.30 0.0334 0.000 35 36 0.69627 -535.059349854 2 Singlet-A 7.4118 167.28 0.0277 0.000 34 36 0.69455 3 Singlet-A 7.5869 163.42 0.0267 0.000 33 36 0.68357 4 Singlet-A 7.8222 158.50 0.0134 0.000 31 36 0.32031 32 36 0.58042 32 37 0.11195 5 Singlet-A 7.9287 156.37 0.0620 0.000 30 36 0.21850 31 36 0.53166 32 36 -0.30112 32 37 -0.18180 6 Singlet-A 8.0088 154.81 0.0211 0.000 30 36 0.62736 30 38 0.13062 31 36 -0.21241 7 Singlet-A 8.1311 152.48 0.0301 0.000 35 37 0.66661 35 38 -0.16904 8 Singlet-A 8.1896 151.39 0.1115 0.000 29 36 0.64060 29 37 -0.10264 30 38 -0.12551 34 38 0.11145 35 38 -0.11505 9 Singlet-A 8.2848 149.65 0.0020 0.000 29 36 0.10368 33 36 0.10996 35 37 0.16909 35 38 0.65680 10 Singlet-A 8.4197 147.25 0.0031 0.000 34 37 -0.45323 34 38 0.47937 34 39 -0.10455 11 Singlet-A 8.4560 146.62 0.0019 0.000 31 36 0.12227 34 37 0.50527 34 38 0.41475 34 39 -0.13224 12 Singlet-A 8.5096 145.70 0.0497 0.000 31 37 -0.12142 32 36 -0.16495 32 37 0.30996 33 37 0.53246 33 38 -0.12594 13 Singlet-A 8.6273 143.71 0.0124 0.000 31 37 -0.16920 32 36 -0.13885 32 37 0.46029 33 37 -0.37063 33 38 0.10362 34 37 0.11494 35 39 -0.11435 14 Singlet-A 8.7068 142.40 0.0076 0.000 33 38 0.45162 34 39 0.11405 35 39 0.47093 35 40 -0.12212 15 Singlet-A 8.7166 142.24 0.0044 0.000 31 36 0.10132 31 38 0.25050 31 39 -0.18788 32 38 0.12180 32 39 -0.13658 33 37 -0.13280 33 38 -0.18926 34 38 -0.18688 34 39 -0.32018 35 39 0.35695 16 Singlet-A 8.7343 141.95 0.0072 0.000 31 38 0.17965 31 39 -0.14766 33 37 0.11380 33 38 0.45726 34 38 -0.10915 34 39 -0.26763 35 39 -0.31730 17 Singlet-A 8.9076 139.19 0.0079 0.000 28 36 0.61744 31 38 0.12285 32 38 0.16549 34 39 0.11392 18 Singlet-A 8.9125 139.11 0.0267 0.000 28 36 -0.24453 31 38 0.31308 31 39 -0.15455 32 38 0.23262 34 39 0.47442 19 Singlet-A 9.0157 137.52 0.0052 0.000 27 36 -0.11055 29 36 0.17423 29 37 0.12166 30 36 -0.11988 30 38 0.55150 30 39 0.11865 31 37 0.19448 31 38 0.12319 31 39 0.12949 20 Singlet-A 9.0620 136.82 0.0078 0.000 29 38 0.11791 30 38 -0.17905 31 37 0.49049 31 39 0.15341 32 37 0.23531 32 38 0.21455 34 39 -0.14932 PT1538.700S Mon Apr 24 12:48:43 2023 -19.15246 -19.15109 -19.13326 -19.13290 -19.11656 -19.11437 -19.11297 -1.04763 -1.03548 -1.02634 -1.02100 -1.00649 -1.00118 -0.99626 -0.57514 -0.56187 -0.55105 -0.54452 -0.52792 -0.52512 -0.52018 -0.45027 -0.43054 -0.41868 -0.40361 -0.39573 -0.38862 -0.36946 -0.34999 -0.34344 -0.33426 -0.33008 -0.31897 -0.31328 -0.30234 -0.01020 0.02590 0.02708 0.04201 0.07158 0.08711 0.09197 0.10368 0.11153 0.12785 0.13278 0.14612 0.14622 0.15167 0.15937 0.16280 0.17292 0.18789 0.19285 0.20583 0.21599 0.22112 0.23092 0.23311 0.23904 0.24469 0.24594 0.25167 0.25659 0.26213 0.26529 0.26822 0.27181 0.29118 0.29639 0.31134 0.35422 0.38497 0.41845 0.43168 0.44597 0.46745 0.48841 0.50854 0.52204 0.52577 0.54084 0.54509 0.56391 0.56670 0.58150 0.59591 0.60748 0.62565 0.64655 0.65972 0.90335 0.91891 0.93426 0.95584 0.95783 0.97785 0.98452 0.99676 0.99900 1.01426 1.01552 1.02746 1.04171 1.04891 1.05933 1.06291 1.06939 1.07815 1.10008 1.10831 1.13015 1.19493 1.23801 1.25002 1.25880 1.27787 1.28745 1.30086 1.31687 1.33668 1.34990 1.36186 1.38471 1.39531 1.40494 1.42458 1.44432 1.46871 1.48732 1.49790 1.52367 1.55070 1.57263 1.58125 1.59198 1.61565 1.64263 1.66604 1.69022 1.70727 1.71850 1.74972 1.77319 1.80684 1.81784 1.85594 2.01021 2.01287 2.02381 2.02733 2.08314 2.16433 2.18563 2.24373 2.26811 2.28757 2.29815 2.30637 2.37585 2.41442 2.46535 2.47319 2.49287 2.50528 2.58676 2.62836 2.63743 2.65452 2.67703 2.68672 2.72787 2.76194 2.80559 2.82331 3.05895 3.06480 3.06789 3.11184 3.11291 3.11907 3.12712 3.13272 3.14053 3.14900 3.15621 3.17601 3.19715 3.21922 3.28322 3.29678 3.31399 3.32706 3.34385 3.36048 3.36233 3.66420 3.66982 3.69434 3.69750 3.72132 3.74264 3.77313 3.87168 3.89130 3.89706 3.89956 3.92306 3.92932 3.94975 4.96083 4.98518 4.99716 5.00361 5.01193 5.03678 5.06652 5.34268 5.35962 5.38449 5.40217 5.43598 5.45189 5.48839 5.62324 5.62960 5.63433 5.66193 5.67171 5.69197 5.71300 49.85913 49.88538 49.89665 49.90427 49.91719 49.93663 49.94533 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 -0.746158 0.413796 0.305371 0.372659 -0.627825 0.351372 -0.701039 0.302605 0.329934 0.369983 -0.648430 0.299808 -0.731873 0.373897 0.297247 -0.645369 0.380390 0.310006 -0.685220 0.278811 0.400035 -0.00000 -2.5504 -0.6105 0.2384 2.6332 -49.6647 -42.8766 -43.0323 11.9134 2.5367 -9.6887 -4.4735 2.3146 2.1589 11.9134 2.5367 -9.6887 -15.5158 -12.4248 28.0725 -6.0486 12.4566 -24.4973 -16.8947 0.8308 -6.2997 0.7735 -925.8952 -469.4221 -342.9990 73.7306 7.2210 82.9139 -41.3284 11.5227 -60.9006 -162.6405 -191.9677 -151.3359 -28.2108 12.2544 15.0068 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF38 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3222712 RMSD=2.047e-09 PG=C01 [X(H14O7)] 0 -0.7375062647 1.934179228 -0.7923608548 0 -0.2817751691 2.2475120948 0.034243015 0 -1.0824070785 2.7124082604 -1.240340609 0 0.5211953227 0.7947259045 -1.6949246303 0 -0.4321474755 -2.2095560435 -1.3092062287 0 -1.1645899436 -1.7658598057 -0.8505977113 0 -2.0471383907 -0.3124920712 0.1496976689 0 -2.996313857 -0.2326615763 0.2835282398 0 -0.0630907582 -1.508215927 -1.8803670098 0 -1.7447163072 0.53077616 -0.2514764647 0 1.0501185375 0.0565233346 -2.0422049615 0 1.6269627586 -0.210148631 -1.3127634264 0 1.663624193 -1.7412735204 0.3050044037 0 0.9254625757 -2.1207221383 -0.2363397313 0 2.2708994963 -2.4607023036 0.5002011579 0 0.1139597038 -0.2282395163 2.0679833533 0 0.7542546569 -0.788203751 1.5858342692 0 -0.7351025015 -0.4010953375 1.6283209138 0 0.4041632784 2.3740616471 1.5500859563 0 1.2739171226 2.7264794835 1.7565020179 0 0.386262347 1.4317091304 1.8637796965 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:-.7375,1.9342,-.7924;-.2818,2.2475,.0342;-1.0824,2.7124,-1.2403;.5212,.7947,-1.6949;-.4321,-2.2096,-1.3092;-1.1646,-1.7659,-.8506;-2.0471,-.3125,.1497;-2.9963,-.2327,.2835;-.0631,-1.5082,-1.8804;-1.7447,.5308,-.2515;1.0501,.0565,-2.0422;1.627,-.2101,-1.3128;1.6636,-1.7413,.305;.9255,-2.1207,-.2363;2.2709,-2.4607,.5002;.114,-.2282,2.068;.7543,-.7882,1.5858;-.7351,-.4011,1.6283;.4042,2.3741,1.5501;1.2739,2.7265,1.7565;.3863,1.4317,1.8638; 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/ CONF38 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 35 393.7021341988 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) -0.0185503946 0.000000 0.994556 0.000000 0.961916 1.575342 0.000000 1.922838 2.396950 2.540806 0.000000 4.186994 4.657566 4.965210 3.175429 0.000000 3.725061 4.203506 4.495947 3.179836 0.971422 0.000000 2.765889 3.111826 3.465968 3.350358 2.887118 1.972755 0.000000 3.309826 3.685393 3.828662 4.164453 3.608305 2.644268 0.961882 0.000000 3.672694 4.221261 4.388885 2.383132 0.976886 1.529740 3.080156 3.861772 0.000000 1.810129 2.273547 2.485161 2.699550 3.217305 2.443364 0.981581 1.560629 3.104616 0.000000 2.878073 3.299395 3.499197 0.972269 2.805266 3.105792 3.812297 4.676139 1.927131 3.353017 0.000000 3.234142 3.390841 3.985884 1.542252 2.870118 3.229025 3.955791 4.891149 2.205319 3.611581 0.967444 0.000000 4.525328 4.446156 5.455645 3.425807 2.686489 3.055293 3.979359 4.898101 2.794943 4.133844 3.019579 2.227748 0.000000 4.417788 4.540056 5.329044 3.284926 1.732639 2.207161 3.500725 4.383533 2.013759 3.763048 2.831446 2.302408 0.990917 0.000000 5.480530 5.375923 6.405874 4.298588 3.262437 3.756335 4.835609 5.723168 3.467253 5.063510 3.780286 2.960825 0.961490 1.571076 0.000000 3.685460 3.228320 4.585162 3.920686 3.953386 3.537949 2.890893 3.585819 4.154414 3.067682 4.225060 3.703911 2.792638 3.090296 3.477675 0.000000 3.910567 3.563196 4.859514 3.650118 3.436430 3.251765 3.183802 4.008914 3.633321 3.370501 3.736813 3.081823 1.837340 2.263898 2.505207 0.977755 0.000000 3.363512 3.124374 4.247793 3.748631 3.462857 2.862181 1.978791 2.636269 3.740081 2.328378 4.107212 3.777008 3.049776 3.031757 3.814536 0.971642 1.539429 0.000000 2.642719 1.668624 3.179756 3.610830 5.466673 5.036191 3.897119 4.467932 5.201770 3.355743 4.323517 4.045898 4.480229 4.864787 5.287902 2.669159 3.181786 3.000924 0.000000 3.342195 2.369760 3.812286 4.026240 6.055879 5.737979 4.779809 5.400096 5.739952 4.238542 4.648540 4.262489 4.713760 5.252447 5.429468 3.189496 3.556990 3.719451 0.960873 0.000000 2.927527 2.111638 3.665071 3.617780 4.898617 4.471849 3.449892 4.087682 4.781601 3.134814 4.193871 3.784899 3.758890 4.161851 4.534542 1.694484 2.267308 2.161498 0.993354 1.573490 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:-1.4839,-1.6153,-.3035;-2.053,-.8222,-.4936;-2.0308,-2.3961,-.4319;.1131,-1.3879,-1.35;2.4616,-.5628,.6215;1.7559,-.6792,1.2787;-.1045,-.748,1.9315;-.379,-1.1167,2.7764;2.146,-1.0792,-.1453;-.6304,-1.2027,1.2385;1.0001,-1.183,-1.6913;1.0061,-.2254,-1.8291;1.6622,1.6073,-.7457;2.122,.934,-.1824;2.3076,2.2875,-.9584;-.6864,1.8253,.7495;.1186,1.9158,.202;-.4711,1.1161,1.3778;-2.7224,.7047,-.5633;-2.9918,1.1753,-1.3565;-2.0269,1.2553,-.1162; 1.3851034 0.9776579 0.8905640 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= 2.63D-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 -535.327881549660 -535.344475612027 -0.016594062367 -535.344593459660 -0.000117847633 -535.344670164601 -0.000076704941 -535.344684981214 -0.000014816613 -535.344685259714 -0.000000278500 -535.344685300955 -0.000000041241 -535.344685306884 -0.000000005929 -535.344685306935 -0.000000000051 -535.344685307 9 5.335457769755e+02 -2.053709039810e+03 5.911349937233e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223832 LenY= 11324028910 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. PT510.200S Mon Apr 24 12:49:47 2023 -19.15009 -19.14886 -19.13159 -19.13136 -19.11577 -19.11386 -19.11251 -1.04451 -1.03233 -1.02353 -1.01839 -1.00404 -0.99885 -0.99394 -0.57188 -0.55866 -0.54800 -0.54180 -0.52579 -0.52288 -0.51816 -0.44871 -0.42937 -0.41764 -0.40274 -0.39544 -0.38867 -0.36942 -0.34853 -0.34189 -0.33342 -0.32893 -0.31856 -0.31296 -0.30240 -0.01018 0.02527 0.02665 0.04166 0.07074 0.08658 0.09132 0.10403 0.11153 0.12763 0.13240 0.14548 0.14566 0.15043 0.15854 0.16162 0.17171 0.18584 0.19131 0.20363 0.21341 0.21642 0.22623 0.22898 0.23522 0.24178 0.24248 0.24959 0.25322 0.25879 0.26252 0.26515 0.26897 0.28865 0.29235 0.30400 0.34428 0.37060 0.40965 0.41236 0.42510 0.44730 0.46045 0.46549 0.49547 0.49879 0.50941 0.51240 0.51765 0.52558 0.53637 0.54173 0.54924 0.57367 0.57793 0.59019 0.59329 0.62905 0.63154 0.65497 0.66414 0.66853 0.68171 0.70321 0.71435 0.73380 0.75623 0.76341 0.78878 0.80427 0.81364 0.82364 0.82953 0.83493 0.84637 0.85916 0.86566 0.88522 0.89671 0.90006 0.90210 0.91501 0.92495 0.93028 0.94164 0.94692 0.95330 0.95860 0.97376 0.98160 0.99445 1.00733 1.00997 1.01984 1.02594 1.04654 1.04789 1.06293 1.06347 1.07003 1.08656 1.09638 1.10396 1.13533 1.13764 1.14616 1.15674 1.16456 1.18044 1.18571 1.20210 1.22414 1.23234 1.24302 1.25710 1.27136 1.27989 1.30773 1.31849 1.32752 1.33240 1.34408 1.35934 1.37300 1.39792 1.40515 1.42799 1.43834 1.46265 1.48085 1.49309 1.51000 1.51669 1.53538 1.55231 1.55986 1.58566 1.59531 1.62521 1.63927 1.66305 1.69891 1.71165 1.74748 1.77083 1.79459 1.81212 1.85218 1.91106 1.94387 1.95708 1.99161 2.01806 2.04975 2.08148 2.09445 2.15512 2.18048 2.23258 2.26565 2.29835 2.65265 2.67903 2.70561 2.71641 2.73313 2.74337 2.75525 2.78973 2.80083 2.83476 2.88577 2.93705 2.95265 3.01237 3.08813 3.10503 3.12761 3.14238 3.15892 3.16065 3.19725 3.21492 3.24372 3.26492 3.27125 3.29271 3.33432 3.34853 3.35909 3.36811 3.37312 3.38716 3.39580 3.41030 3.42038 3.43879 3.45111 3.45581 3.46438 3.46557 3.47959 3.49068 3.50342 3.51295 3.52005 3.53033 3.57999 3.59071 3.60269 3.78051 3.79763 3.81872 3.82950 3.86060 3.89970 3.94278 3.98673 4.01282 4.02704 4.03940 4.08427 4.11351 4.12300 4.12955 4.15069 4.17793 4.20146 4.22003 4.25102 4.27959 4.32239 4.33311 4.35090 4.36514 4.38081 4.39790 4.41242 4.61795 4.62524 4.63916 4.64225 4.68185 4.70544 4.74183 4.80238 4.82113 4.83938 4.84763 4.85497 4.86992 4.89728 5.02042 5.04055 5.08335 5.08618 5.10107 5.11584 5.12349 5.14084 5.16668 5.17369 5.19709 5.21127 5.22726 5.23240 5.24184 5.25708 5.26695 5.27058 5.28389 5.29752 5.30689 5.33474 5.34057 5.35589 5.37145 5.37993 5.39336 5.40442 5.41701 5.43754 5.45561 5.46290 5.47483 5.47893 5.52049 5.52927 5.55327 5.56882 5.58221 5.59149 5.59708 5.60497 5.62319 5.62410 5.66009 5.68867 5.69626 5.73262 5.74124 5.76755 5.77441 5.77995 5.79982 5.82277 5.83264 5.87763 6.89838 6.93529 6.95694 6.97776 6.98896 6.99670 7.01210 7.02575 7.03573 7.05182 7.07113 7.08334 7.08927 7.14419 14.34107 14.34967 14.35206 14.36205 14.36574 14.37839 14.38854 14.39489 14.39843 14.40766 14.41165 14.41967 14.43162 14.44406 14.44550 14.45868 14.46669 14.47238 14.48140 14.48463 14.50199 14.65725 14.65981 14.66481 14.66802 14.69044 14.70432 14.71491 15.02498 15.04389 15.04715 15.05040 15.08948 15.09544 15.10569 49.98248 49.99885 50.01030 50.01948 50.05630 50.06137 50.06733 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 -0.709420 0.461026 0.255852 0.360133 -0.648869 0.328951 -0.643201 0.261944 0.315815 0.385273 -0.613824 0.266940 -0.695369 0.419559 0.256486 -0.682172 0.396515 0.298098 -0.708038 0.229520 0.464780 -0.00000 -2.4172 -0.5943 0.2307 2.4998 -48.8526 -42.5154 -42.7647 11.2979 2.3485 -9.1854 -4.1416 2.1955 1.9462 11.2979 2.3485 -9.1854 -14.7211 -11.8629 27.4557 -5.9281 11.6588 -23.5845 -15.7573 0.7247 -6.7498 0.8004 -911.0684 -465.7951 -341.2480 69.7759 8.5035 80.3094 -38.4081 10.3896 -58.7638 -163.4514 -190.8418 -149.9661 -26.7304 10.3316 13.4792 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF38 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3446853 RMSD=6.121e-09 Dipole=-0.3356331,0.8877107,0.2580429 Quadrupole=7.7842854,2.2591271,-10.0434125,-2.9376822,4.0573683,-4.3570777 PG=C01 [X(H14O7)] 0 -0.7375062647 1.934179228 -0.7923608548 0 -0.2817751691 2.2475120948 0.034243015 0 -1.0824070785 2.7124082604 -1.240340609 0 0.5211953227 0.7947259045 -1.6949246303 0 -0.4321474755 -2.2095560435 -1.3092062287 0 -1.1645899436 -1.7658598057 -0.8505977113 0 -2.0471383907 -0.3124920712 0.1496976689 0 -2.996313857 -0.2326615763 0.2835282398 0 -0.0630907582 -1.508215927 -1.8803670098 0 -1.7447163072 0.53077616 -0.2514764647 0 1.0501185375 0.0565233346 -2.0422049615 0 1.6269627586 -0.210148631 -1.3127634264 0 1.663624193 -1.7412735204 0.3050044037 0 0.9254625757 -2.1207221383 -0.2363397313 0 2.2708994963 -2.4607023036 0.5002011579 0 0.1139597038 -0.2282395163 2.0679833533 0 0.7542546569 -0.788203751 1.5858342692 0 -0.7351025015 -0.4010953375 1.6283209138 0 0.4041632784 2.3740616471 1.5500859563 0 1.2739171226 2.7264794835 1.7565020179 0 0.386262347 1.4317091304 1.8637796965