Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-solo/ CONF39 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:-.8474,1.1928,-1.3503;-.4156,1.8177,-.7408;-1.4846,.6994,-.7842;2.6052,.5752,.4003;.1907,.1904,2.1174;.9571,-.1149,1.5699;-.867,-2.6401,-.76;-.2444,-2.0726,-1.2476;.4122,.0052,3.0313;-.3292,-3.1183,-.1268;2.2363,-.3068,.4921;1.8384,-.5044,-.3842;.8357,-.6771,-1.7889;1.1653,-.6638,-2.6891;.1829,.0951,-1.6948;-2.1633,-.4236,.4117;-1.5544,-.2892,1.149;-1.898,-1.2819,.0353;.4122,2.594,.7509;.266,1.8757,1.3925;-.0865,3.3461,1.0735; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071380/Gau-38370.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071380/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF39/ #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/ CONF39 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 R22 1 1 1 2 3 4 5 5 5 6 7 7 7 8 11 12 13 13 16 16 19 19 2 3 15 19 16 11 6 9 20 11 8 10 18 13 12 13 14 15 17 18 20 21 0.9738 0.9848 1.5445 1.8743 1.7755 0.9605 0.9901 0.9585 1.8362 1.6836 0.9735 0.9586 1.8815 1.8458 0.9824 1.7345 0.9588 1.0155 0.9656 0.974 0.9741 0.9584 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 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 2 2 3 1 1 6 6 9 8 8 10 7 4 4 6 8 8 8 12 12 14 3 3 17 7 2 2 20 5 1 1 1 2 3 5 5 5 7 7 7 8 11 11 11 13 13 13 13 13 13 16 16 16 18 19 19 19 20 3 15 15 19 16 9 20 20 10 18 18 13 6 12 12 12 14 15 14 15 15 17 18 18 16 20 21 21 19 104.3993 107.4443 101.7572 163.6754 162.0692 106.7891 91.8902 122.9787 105.2353 98.1245 112.8515 164.1518 104.3823 104.7703 106.6333 100.1391 119.143 99.8803 124.081 102.7601 107.2997 100.6717 101.1231 104.2367 161.5711 98.7727 111.2916 106.1886 160.5506 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 A30 A31 A32 A33 A34 A35 5 11 1 5 11 1 6 12 15 6 12 15 11 13 13 11 13 13 1 17 4 1 17 4 -1 -1 -1 -2 -2 -2 171.6514 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 168.643 176.4887 171.0179 174.8736 172.3675 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 3 15 2 15 2 2 2 3 3 3 1 1 1 1 9 9 20 20 6 9 10 18 8 10 7 7 7 4 4 4 6 6 6 3 17 2 21 1 1 1 1 1 1 1 1 1 1 2 2 3 3 5 5 5 5 5 5 7 7 7 7 8 8 8 11 11 11 11 11 11 16 16 19 19 2 2 3 3 13 13 13 13 13 13 19 19 16 16 11 11 11 11 20 20 8 8 18 18 13 13 13 13 13 13 13 13 13 18 18 20 20 19 19 16 16 8 12 14 8 12 14 20 21 17 18 4 12 4 12 19 19 13 13 16 16 12 14 15 8 14 15 8 14 15 7 7 5 5 41.8405 -65.6887 -73.8836 37.8055 123.6569 22.1112 -111.0412 15.5729 -85.9729 140.8748 -9.7313 -121.0101 44.6906 -62.2929 -97.0788 154.1613 26.1707 -82.5891 31.3663 142.8313 -87.7625 28.6896 -26.5419 83.8363 56.8002 -164.4816 -48.2045 -161.5628 59.9187 -60.0004 -54.0459 167.4357 47.5166 44.6775 -59.4801 46.1731 161.4747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 245 A 238 A 364 245 396.3097691414 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= 2.96D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 31 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00052 0.00152 0.00312 0.00327 0.00466 0.00777 0.01042 0.01474 0.01614 0.01665 0.02126 0.02605 0.02855 0.03306 0.03805 0.04019 0.04223 0.05049 0.05237 0.05672 0.05853 0.06021 0.06181 0.06651 0.06887 0.07317 0.08349 0.08580 0.08947 0.09141 0.09375 0.10157 0.11197 0.11968 0.12371 0.13790 0.16708 0.17624 0.18036 0.19473 0.20552 0.39097 0.44489 0.48247 0.49091 0.50159 0.51132 0.51565 0.52198 0.54523 0.55356 0.55674 0.55803 0.55847 0.56075 0.64640 -1.67553298e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D32 D33 D34 D35 D36 D37 1.84461 1.86033 3.00048 3.53960 3.42131 1.81800 1.86979 1.81744 3.50066 3.24782 1.84504 1.81634 3.57288 3.51039 1.85916 3.31891 1.81739 1.91335 1.83425 1.84226 1.84538 1.81683 1.81099 1.95462 1.78356 2.81469 2.79993 1.86489 1.75986 2.22171 1.85464 1.76688 2.18892 2.85793 2.00395 1.84594 1.91253 1.61287 2.09717 1.77184 2.21870 1.82807 1.87438 1.75586 1.80133 1.82465 2.78265 1.77745 2.08350 1.85716 2.80459 2.99928 2.94232 3.07984 3.09672 3.13639 2.96903 0.63111 -1.27956 -1.28356 0.75103 2.14923 0.51042 -1.91737 0.25208 -1.38673 2.46866 0.03465 -2.00202 0.69293 -1.18925 -1.47786 2.76654 0.87174 -1.16704 0.71395 2.82776 -2.19427 0.11533 -0.11654 1.96818 1.32433 -2.57980 -0.51828 2.95017 0.64430 -1.55594 -1.18740 2.78992 0.58968 0.54374 -1.28610 0.53251 2.72721 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00008 0.00007 -0.00013 -0.00000 -0.00001 0.00000 -0.00005 0.00014 -0.00000 0.00000 -0.00000 0.00008 -0.00001 0.00004 -0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00003 0.00005 0.00002 0.00005 -0.00003 0.00002 -0.00002 -0.00001 -0.00002 -0.00004 0.00003 0.00009 0.00003 0.00001 -0.00012 -0.00005 -0.00001 -0.00002 0.00014 0.00007 0.00000 -0.00001 -0.00001 0.00003 0.00005 -0.00007 0.00000 -0.00001 0.00011 -0.00002 -0.00014 0.00011 0.00001 -0.00014 -0.00051 -0.00057 0.00017 0.00016 0.00000 0.00013 -0.00001 -0.00001 0.00012 -0.00003 0.00061 0.00061 -0.00005 -0.00004 0.00028 0.00014 0.00028 0.00015 0.00035 0.00032 0.00027 0.00020 0.00011 0.00005 -0.00016 -0.00033 -0.00027 -0.00031 -0.00008 -0.00034 -0.00017 0.00007 -0.00020 -0.00018 -0.00018 -0.00051 -0.00057 -0.00001 0.00000 0.00010 0.00018 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00013 -0.00000 0.00000 0.00010 0.00006 -0.00001 0.00007 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00003 -0.00002 -0.00002 0.00002 -0.00000 -0.00000 -0.00004 -0.00011 -0.00001 -0.00001 -0.00004 -0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00005 0.00000 -0.00001 -0.00004 0.00004 -0.00002 -0.00002 0.00002 -0.00000 -0.00004 -0.00000 0.00004 -0.00001 0.00002 0.00004 0.00001 0.00001 -0.00003 0.00018 0.00020 0.00021 0.00018 -0.00003 -0.00005 -0.00004 -0.00004 -0.00006 -0.00005 -0.00017 -0.00015 -0.00020 -0.00018 0.00017 0.00015 0.00001 -0.00001 0.00007 -0.00005 0.00028 0.00023 -0.00019 -0.00024 -0.00015 -0.00014 -0.00016 -0.00003 -0.00003 0.00002 -0.00001 -0.00002 0.00004 0.00013 0.00010 -0.00003 -0.00007 -0.00002 0.00001 0.00017 0.00026 -0.00014 -0.00000 -0.00002 0.00000 -0.00002 0.00026 -0.00000 0.00000 0.00010 0.00015 -0.00001 0.00011 0.00000 -0.00003 -0.00000 0.00000 0.00000 0.00000 0.00005 -0.00006 0.00003 0.00004 0.00004 -0.00003 -0.00002 -0.00013 -0.00002 -0.00004 -0.00007 0.00000 0.00010 0.00004 -0.00000 -0.00011 -0.00005 0.00004 -0.00002 0.00013 0.00003 0.00005 -0.00003 -0.00003 0.00005 0.00004 -0.00011 0.00000 0.00003 0.00009 0.00000 -0.00010 0.00012 0.00001 -0.00017 -0.00034 -0.00037 0.00037 0.00034 -0.00003 0.00008 -0.00005 -0.00006 0.00006 -0.00008 0.00043 0.00046 -0.00025 -0.00022 0.00044 0.00029 0.00029 0.00014 0.00042 0.00027 0.00055 0.00043 -0.00008 -0.00018 -0.00031 -0.00048 -0.00043 -0.00034 -0.00011 -0.00032 -0.00018 0.00005 -0.00016 -0.00005 -0.00008 -0.00054 -0.00065 1.84459 1.86033 3.00065 3.53986 3.42117 1.81800 1.86977 1.81744 3.50064 3.24808 1.84503 1.81635 3.57298 3.51053 1.85915 3.31902 1.81739 1.91332 1.83425 1.84227 1.84538 1.81683 1.81104 1.95456 1.78359 2.81473 2.79997 1.86486 1.75983 2.22158 1.85462 1.76685 2.18885 2.85793 2.00405 1.84599 1.91253 1.61276 2.09712 1.77188 2.21868 1.82820 1.87441 1.75591 1.80130 1.82462 2.78271 1.77750 2.08338 1.85716 2.80462 2.99938 2.94233 3.07974 3.09685 3.13640 2.96886 0.63078 -1.27994 -1.28319 0.75137 2.14920 0.51051 -1.91743 0.25202 -1.38667 2.46858 0.03508 -2.00156 0.69268 -1.18947 -1.47741 2.76683 0.87203 -1.16691 0.71437 2.82803 -2.19372 0.11576 -0.11662 1.96800 1.32402 -2.58028 -0.51871 2.94983 0.64419 -1.55626 -1.18758 2.78997 0.58952 0.54369 -1.28618 0.53197 2.72656 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.000940 0.000178 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.377701e-09 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 R22 1 1 1 2 3 4 5 5 5 6 7 7 7 8 11 12 13 13 16 16 19 19 2 3 15 19 16 11 6 9 20 11 8 10 18 13 12 13 14 15 17 18 20 21 0.9761 0.9844 1.5878 1.8731 1.8105 0.962 0.9895 0.9617 1.8525 1.7187 0.9764 0.9612 1.8907 1.8576 0.9838 1.7563 0.9617 1.0125 0.9706 0.9749 0.9765 0.9614 -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 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 2 2 3 1 1 6 6 9 8 8 10 7 4 4 6 8 8 8 12 12 14 3 3 17 7 2 2 20 5 1 1 1 2 3 5 5 5 7 7 7 8 11 11 11 13 13 13 13 13 13 16 16 16 18 19 19 19 20 3 15 15 19 16 9 20 20 10 18 18 13 6 12 12 12 14 15 14 15 15 17 18 18 16 20 21 21 19 103.762 111.9916 102.1904 161.2701 160.424 106.8501 100.8323 127.2944 106.2631 101.235 125.4158 163.7471 114.8181 105.7648 109.5799 92.4108 120.159 101.5192 127.1221 104.7405 107.3938 100.6034 103.2083 104.5447 159.4343 101.8406 119.3756 106.4073 160.691 -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 A30 A31 A32 A33 A34 5 11 1 5 11 6 12 15 6 12 11 13 13 11 13 1 17 4 1 17 -1 -1 -1 -2 -2 171.8463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.5827 176.4617 177.4291 179.7016 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 3 15 2 15 2 2 2 3 3 3 1 1 1 1 9 9 20 20 6 9 10 18 8 10 7 7 7 4 4 4 6 6 6 3 17 2 1 1 1 1 1 1 1 1 1 1 2 2 3 3 5 5 5 5 5 5 7 7 7 7 8 8 8 11 11 11 11 11 11 16 16 19 2 2 3 3 13 13 13 13 13 13 19 19 16 16 11 11 11 11 20 20 8 8 18 18 13 13 13 13 13 13 13 13 13 18 18 20 19 19 16 16 8 12 14 8 12 14 20 21 17 18 4 12 4 12 19 19 13 13 16 16 12 14 15 8 14 15 8 14 15 7 7 5 36.1601 -73.3136 -73.5425 43.0308 123.1416 29.2451 -109.8575 14.443 -79.4536 141.4439 1.9854 -114.7071 39.7019 -68.1391 -84.675 158.5113 49.9472 -66.8666 40.9061 162.0185 -125.7223 6.6081 -6.6771 112.7685 75.8785 -147.8119 -29.6955 169.0325 36.9157 -89.1488 -68.0328 159.8505 33.7859 31.1541 -73.6882 30.5106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0188591559 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:-.8474,1.1928,-1.3503;-.4156,1.8177,-.7408;-1.4846,.6994,-.7842;2.6053,.5752,.4003;.1907,.1904,2.1174;.9571,-.1149,1.5699;-.867,-2.6401,-.76;-.2443,-2.0726,-1.2476;.4122,.0052,3.0313;-.3292,-3.1183,-.1268;2.2363,-.3068,.4921;1.8384,-.5044,-.3842;.8357,-.6771,-1.7889;1.1653,-.6638,-2.6891;.1829,.0951,-1.6948;-2.1633,-.4236,.4117;-1.5544,-.2892,1.149;-1.898,-1.2819,.0353;.4122,2.594,.7508;.266,1.8757,1.3925;-.0865,3.3461,1.0735; 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1.3642937 0.9928083 0.9338679 -19.14790 -19.14096 -19.14062 -19.14058 -19.12654 -19.11493 -19.10910 -1.04779 -1.03628 -1.03187 -1.02349 -1.01681 -1.00727 -0.99298 -0.57101 -0.56343 -0.55051 -0.54856 -0.53934 -0.52653 -0.52101 -0.44661 -0.44140 -0.41648 -0.40620 -0.39860 -0.39714 -0.37282 -0.34771 -0.34098 -0.33640 -0.33366 -0.32251 -0.31885 -0.30255 -0.01182 0.02125 0.03268 0.04429 0.05102 0.08115 0.10056 0.10625 0.11384 0.12240 0.13105 0.14457 0.14625 0.15192 0.15770 0.16688 0.18005 0.18327 0.19792 0.20343 0.20944 0.21039 0.22213 0.22234 0.23581 0.24127 0.25241 0.26077 0.26454 0.26888 0.27145 0.28084 0.28398 0.29238 0.30383 0.33260 0.35668 0.36510 0.40726 0.43489 0.44516 0.46493 0.49295 0.49744 0.51161 0.52498 0.53775 0.54582 0.56174 0.58016 0.58430 0.59925 0.61659 0.62217 0.64638 0.65114 0.88439 0.92492 0.93083 0.95065 0.96736 0.97919 0.98788 1.00054 1.00657 1.02301 1.02820 1.03821 1.04051 1.04606 1.06574 1.07333 1.08369 1.09332 1.09768 1.10608 1.12587 1.20915 1.23474 1.24157 1.25802 1.27286 1.28494 1.29061 1.30374 1.33045 1.34596 1.36826 1.37478 1.39328 1.41684 1.43257 1.44232 1.46233 1.49304 1.49848 1.50999 1.55468 1.56741 1.58835 1.60217 1.62377 1.64753 1.65672 1.70548 1.70956 1.73808 1.75571 1.76358 1.79248 1.80221 1.83281 1.99378 2.00963 2.02322 2.03275 2.04606 2.16140 2.22795 2.25825 2.28453 2.30186 2.32336 2.35907 2.38466 2.45314 2.49499 2.52161 2.53664 2.54472 2.58921 2.62482 2.65686 2.69345 2.70317 2.70824 2.76816 2.77846 2.80580 2.84280 3.05281 3.05664 3.07525 3.09119 3.10384 3.11283 3.11774 3.13772 3.14852 3.16393 3.16950 3.18382 3.20676 3.22257 3.29511 3.30659 3.31351 3.32695 3.33508 3.35068 3.36103 3.63382 3.66286 3.69594 3.70122 3.73924 3.74915 3.79494 3.87420 3.89873 3.90850 3.91505 3.92163 3.93313 3.93647 4.98298 4.98641 5.00391 5.00923 5.01773 5.03704 5.05839 5.34916 5.36322 5.38410 5.39645 5.41552 5.46333 5.48684 5.63679 5.64287 5.65631 5.67313 5.69111 5.71852 5.72545 49.86079 49.88265 49.88464 49.90906 49.92722 49.93370 49.97723 1-A. 2.7704 2.6338 -1.5078 4.1092 -44.0781 -52.3998 -41.4551 -8.6408 -3.1220 4.3712 1.8996 -6.4221 4.5226 -8.6408 -3.1220 4.3712 43.6922 17.7064 -27.8611 11.1617 -0.7794 -3.4277 -1.6939 10.9961 15.8669 -3.6830 -838.0191 -570.4222 -371.9237 -82.4993 1.5397 -22.3149 26.8249 -36.1259 36.6996 -180.3323 -154.0751 -154.4343 -15.1213 -5.7747 -24.5316 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:-.8806,1.2238,-1.3675;-.513,1.9116,-.7804;-1.4881,.7164,-.7822;2.9584,.0008,.4606;.2269,.3473,2.1304;.9733,-.0434,1.6116;-.8307,-2.6137,-.7679;-.1775,-2.0656,-1.2435;.376,.1148,3.0517;-.3357,-3.33,-.3609;2.1887,-.5734,.5181;1.8178,-.6152,-.3921;.8486,-.6436,-1.8565;1.1674,-.6337,-2.7638;.2038,.1302,-1.7538;-2.0636,-.4161,.5078;-1.4158,-.234,1.2073;-1.8119,-1.2926,.1632;.1575,2.7702,.7432;.1483,2.0481,1.4005;-.3378,3.4971,1.1314; 0.000000 0.976124 0.000000 0.984442 1.542446 0.000000 4.424484 4.152409 4.672124 0.000000 3.772336 3.386404 3.400129 3.220205 0.000000 3.730676 3.428278 3.516570 2.295077 0.989451 0.000000 3.884328 4.536388 3.394400 4.764729 4.276219 3.939891 0.000000 3.365939 4.018040 3.109676 4.124102 4.167572 3.683062 0.976351 0.000000 4.726333 4.324799 4.305279 3.659978 0.961748 1.567052 4.846647 4.848589 0.000000 4.695437 5.261327 4.228388 4.756119 4.477243 4.050427 0.961167 1.550071 4.900928 0.000000 4.025711 3.893719 4.107774 0.962043 2.701138 1.718672 3.864388 3.305872 3.190387 3.839804 0.000000 3.407987 3.459472 3.585310 1.551689 3.133814 2.248343 3.339154 2.609552 3.804156 3.465393 0.983827 0.000000 2.591639 3.088887 2.909382 3.199373 4.155060 3.521904 2.808275 1.857617 4.988915 3.294863 2.727600 1.756289 0.000000 3.097445 3.638138 3.577949 3.742666 5.079448 4.419328 3.449171 2.484096 5.916651 3.911988 3.437714 2.459310 0.961720 0.000000 1.587786 2.152824 2.037232 3.536751 3.890363 3.456610 3.093671 2.286282 4.808581 3.768810 3.097841 2.239336 1.012499 1.591299 0.000000 2.757814 3.079269 1.810478 5.039563 2.908987 3.252743 2.824282 3.056951 3.564431 3.497298 4.255270 3.989352 3.758051 4.603302 3.248723 0.000000 3.006910 3.061016 2.206062 4.443760 1.971946 2.430602 3.147458 3.300662 2.595008 3.634711 3.685522 3.627669 3.831819 4.754262 3.394698 0.970645 0.000000 3.089112 3.583897 2.243839 4.951555 3.273570 3.378774 1.890687 2.290694 3.887366 2.569976 4.080251 3.733928 3.402770 4.228228 3.124425 0.974884 1.538776 0.000000 2.815013 1.873076 3.041845 3.949023 2.792798 3.055502 5.678558 5.238693 3.525300 6.218909 3.918741 3.937817 4.346354 4.990572 3.634150 3.891182 3.422872 4.552097 0.000000 3.065978 2.283125 3.035672 3.601643 1.852469 2.258229 5.233770 4.900923 2.552566 5.679847 3.437220 3.618553 4.283042 5.056924 3.692059 3.429531 2.773393 4.066174 0.976531 0.000000 3.421525 2.489876 3.566039 4.851730 3.352348 3.805892 6.418027 6.050494 3.954338 6.988257 4.829976 4.886547 5.242209 5.873790 4.466936 4.322042 3.884432 5.104061 0.961426 1.551883 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:.3179,-1.3757,1.4467;1.2331,-1.0485,1.3567;.103,-1.7201,.5498;.4756,2.9365,.4689;1.3371,.6158,-1.5907;.8135,1.3004,-1.1048;-2.7346,-.372,-.7356;-2.4273,.0305,.0991;1.5914,1.0048,-2.4327;-3.1189,.3411,-1.2529;-.0663,2.3393,-.0557;-.5742,1.8004,.592;-1.3909,.5704,1.5431;-1.7905,.6782,2.4112;-.7245,-.1891,1.6089;-.3148,-1.7485,-1.2115;.2388,-1.0211,-1.5382;-1.2224,-1.3931,-1.2309;2.7754,-.2695,.6336;2.4615,.0179,-.2453;3.5517,-.8154,.4795; 1.3329661 0.9613504 0.9101665 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.67D-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 1.08993985e+00 1.03623363e+00 -5.93232757e-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 -0.000509762 0.000409597 -0.001400886 0.000600060 0.002085301 0.001033621 -0.001632985 0.000413823 0.000636318 0.002468927 0.002588945 -0.000566102 -0.003728481 0.001812334 -0.002453152 0.001841064 -0.001346030 0.000254144 -0.004076401 0.000864345 0.000176557 0.003002152 0.001334218 -0.001481813 0.000238204 -0.001064339 0.003324586 0.001715984 -0.002839702 0.001662090 -0.001040661 -0.001609369 0.001845092 0.000209547 -0.000459495 -0.002131125 -0.000413068 -0.002011418 0.001264933 0.001391328 -0.000298019 -0.003154202 0.000207645 0.000284006 -0.001390877 -0.002138577 0.001958593 -0.001953193 0.002706492 0.000263945 0.003727040 -0.000072990 -0.002907710 -0.000152078 0.000957818 -0.000846762 -0.004033898 -0.000771876 -0.002011199 0.003209297 -0.000954421 0.003378937 0.001583648 0.004076401 0.001914005 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.321925387433 -535.321925564124 -0.000000176691 -535.321925565233 -0.000000001109 -535.321925565829 -0.000000000596 -535.321925565947 -0.000000000118 -535.321925565957 -0.000000000010 -535.321925566 6 5.336114846837e+02 -2.049820761084e+03 5.891999484819e+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) PT5850.500S Mon Apr 24 11:54:03 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 -0.673690 0.362063 0.360835 0.262778 -0.722025 0.383617 -0.627711 0.362997 0.301151 0.255470 -0.627549 0.401116 -0.794632 0.295856 0.429429 -0.677565 0.328294 0.392427 -0.666633 0.370729 0.283043 -0.00000 -19.14714 -19.14220 -19.14016 -19.13130 -19.12435 -19.10722 -19.10120 -1.04286 -1.03240 -1.02490 -1.01832 -1.01226 -0.99837 -0.98459 -0.56605 -0.56186 -0.54810 -0.54335 -0.53761 -0.51551 -0.51383 -0.44439 -0.43720 -0.40919 -0.40187 -0.39494 -0.38788 -0.36452 -0.34443 -0.34044 -0.33534 -0.32380 -0.31875 -0.31277 -0.29460 -0.00872 0.02158 0.03802 0.03910 0.05141 0.08480 0.10244 0.11201 0.11610 0.11896 0.13451 0.13789 0.15104 0.15323 0.15679 0.16604 0.17929 0.18239 0.19928 0.20714 0.21070 0.21357 0.22319 0.23068 0.23751 0.24932 0.25584 0.26293 0.26915 0.27212 0.27632 0.27918 0.28638 0.29019 0.30506 0.34021 0.34494 0.36307 0.39119 0.43146 0.43802 0.46161 0.48434 0.50119 0.51139 0.53074 0.54053 0.55255 0.56709 0.57410 0.58219 0.60441 0.60648 0.61554 0.63443 0.65342 0.90112 0.91680 0.93924 0.95477 0.96941 0.99550 1.00584 1.01331 1.02496 1.02925 1.04171 1.04964 1.05006 1.06344 1.06417 1.07245 1.08029 1.08247 1.08499 1.10621 1.13037 1.22374 1.22550 1.26011 1.26825 1.27717 1.29120 1.29822 1.30711 1.31976 1.33679 1.34659 1.36945 1.38396 1.41190 1.42856 1.43805 1.45144 1.48335 1.50668 1.51567 1.54401 1.54589 1.58351 1.60248 1.62540 1.64513 1.65684 1.68409 1.71329 1.74042 1.74851 1.76479 1.79675 1.80124 1.84685 2.00029 2.01447 2.02174 2.02675 2.03467 2.18532 2.22904 2.25350 2.27297 2.29241 2.30431 2.34389 2.36796 2.42898 2.46228 2.48917 2.49354 2.51146 2.53639 2.62979 2.65806 2.66651 2.68909 2.70096 2.75030 2.76985 2.79176 2.83239 3.05795 3.06015 3.09056 3.09486 3.10697 3.12027 3.12497 3.13683 3.14942 3.16083 3.17570 3.19015 3.19905 3.22120 3.28849 3.29842 3.31502 3.32183 3.32641 3.35097 3.36264 3.64978 3.67541 3.69552 3.70563 3.72054 3.75330 3.78135 3.87695 3.88999 3.90716 3.91223 3.92536 3.93134 3.93546 4.97339 4.98511 5.00072 5.00619 5.00858 5.02497 5.06052 5.35339 5.35580 5.38070 5.39353 5.42515 5.46552 5.48557 5.62979 5.63826 5.65345 5.66625 5.66834 5.70379 5.72442 49.85637 49.87605 49.88243 49.90731 49.91985 49.93275 49.97104 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 -0.666309 0.364910 0.341625 0.262204 -0.717751 0.401463 -0.636421 0.357706 0.298767 0.262782 -0.642862 0.384127 -0.755835 0.299426 0.415227 -0.667502 0.333655 0.374688 -0.643906 0.358223 0.275784 -0.00000 5.64601201e-01 1.75793745e+00 -1.60964117e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4351 4.4682 -0.4091 4.7108 -39.0452 -51.1343 -40.9390 -4.7941 -6.6019 -0.4686 4.6610 -7.4282 2.7671 -4.7941 -6.6019 -0.4686 26.3253 29.7357 -6.2957 15.0195 2.2862 -8.2835 -8.4862 24.4320 9.5855 -3.2428 -720.0390 -510.6005 -360.7599 -112.6289 -9.8406 27.6841 14.6786 -59.4838 -6.0893 -208.6285 -164.9358 -170.3449 -23.3141 -6.9877 -1.4459 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3219256 3.95E-9 5.634E-6 -5.8682199,0.4190966,5.4491233,-2.7825302,-3.2368685,3.1489942 C01 [X(H14O7)] 1.6787904 0.0421312 0.7841657 0.000003728 0.000011632 0.000007533 -0.000004195 -0.000003661 -0.000007111 -0.000008009 -0.000014261 -0.000006016 0.000004083 -0.000000455 0.000000144 0.000002425 -0.000003389 -0.000000757 -0.000003499 0.000000320 0.000003128 0.000005545 -0.000005589 0.000007511 -0.000008969 0.000000883 -0.000014040 0.000002912 0.000003763 0.000004042 0.000002460 -0.000001066 0.000001341 0.000004354 0.000001588 -0.000005376 -0.000005104 -0.000003116 0.000001952 0.000006167 -0.000010440 0.000010393 -0.000003529 0.000004663 -0.000007387 -0.000000829 0.000010668 -0.000004068 -0.000007989 0.000007768 -0.000006619 0.000003594 -0.000004606 0.000003369 -0.000000033 0.000002670 0.000002267 0.000001623 -0.000000732 0.000007699 0.000006611 0.000001195 0.000000689 -0.000001347 0.000002166 0.000001307 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:-.8806,1.2238,-1.3675;-.513,1.9116,-.7804;-1.4881,.7164,-.7822;2.9584,.0008,.4606;.2269,.3473,2.1304;.9733,-.0434,1.6116;-.8307,-2.6137,-.7679;-.1775,-2.0656,-1.2435;.376,.1148,3.0517;-.3357,-3.33,-.3609;2.1887,-.5734,.5181;1.8178,-.6152,-.3921;.8486,-.6436,-1.8565;1.1674,-.6337,-2.7638;.2038,.1302,-1.7538;-2.0636,-.4161,.5078;-1.4158,-.234,1.2073;-1.8119,-1.2926,.1632;.1575,2.7702,.7432;.1483,2.0481,1.4005;-.3378,3.4971,1.1314; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-solo/ CONF39 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:-.8806,1.2238,-1.3675;-.513,1.9116,-.7804;-1.4881,.7164,-.7822;2.9584,.0008,.4606;.2269,.3473,2.1304;.9733,-.0434,1.6116;-.8307,-2.6137,-.7679;-.1775,-2.0656,-1.2435;.376,.1148,3.0517;-.3357,-3.33,-.3609;2.1887,-.5734,.5181;1.8178,-.6152,-.3921;.8486,-.6436,-1.8565;1.1674,-.6337,-2.7638;.2038,.1302,-1.7538;-2.0636,-.4161,.5078;-1.4158,-.234,1.2073;-1.8119,-1.2926,.1632;.1575,2.7702,.7432;.1483,2.0481,1.4005;-.3378,3.4971,1.1314; Optimization 7H2O-solo/ CONF39 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/CONF39/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 R22 1 1 1 2 3 4 5 5 5 6 7 7 7 8 11 12 13 13 16 16 19 19 2 3 15 19 16 11 6 9 20 11 8 10 18 13 12 13 14 15 17 18 20 21 0.9761 0.9844 1.5878 1.8731 1.8105 0.962 0.9895 0.9617 1.8525 1.7187 0.9764 0.9612 1.8907 1.8576 0.9838 1.7563 0.9617 1.0125 0.9706 0.9749 0.9765 0.9614 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 3 1 1 6 6 9 8 8 10 7 4 4 6 8 8 8 12 12 14 3 3 17 7 2 2 20 5 1 1 1 2 3 5 5 5 7 7 7 8 11 11 11 13 13 13 13 13 13 16 16 16 18 19 19 19 20 3 15 15 19 16 9 20 20 10 18 18 13 6 12 12 12 14 15 14 15 15 17 18 18 16 20 21 21 19 103.762 111.9916 102.1904 161.2701 160.424 106.8501 100.8323 127.2944 106.2631 101.235 125.4158 163.7471 114.8181 105.7648 109.5799 92.4108 120.159 101.5192 127.1221 104.7405 107.3938 100.6034 103.2083 104.5447 159.4343 101.8406 119.3756 106.4073 160.691 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A30 A31 A32 A33 A34 A35 5 11 1 5 11 1 6 12 15 6 12 15 11 13 13 11 13 13 1 17 4 1 17 4 -1 -1 -1 -2 -2 -2 171.8463 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.5827 176.4617 177.4291 179.7016 170.1128 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 3 15 2 15 2 2 2 3 3 3 1 1 1 1 9 9 20 20 6 9 10 18 8 10 7 7 7 4 4 4 6 6 6 3 17 2 21 1 1 1 1 1 1 1 1 1 1 2 2 3 3 5 5 5 5 5 5 7 7 7 7 8 8 8 11 11 11 11 11 11 16 16 19 19 2 2 3 3 13 13 13 13 13 13 19 19 16 16 11 11 11 11 20 20 8 8 18 18 13 13 13 13 13 13 13 13 13 18 18 20 20 19 19 16 16 8 12 14 8 12 14 20 21 17 18 4 12 4 12 19 19 13 13 16 16 12 14 15 8 14 15 8 14 15 7 7 5 5 36.1601 -73.3136 -73.5425 43.0308 123.1416 29.2451 -109.8575 14.443 -79.4536 141.4439 1.9854 -114.7071 39.7019 -68.1391 -84.675 158.5113 49.9472 -66.8666 40.9061 162.0185 -125.7223 6.6081 -6.6771 112.7685 75.8785 -147.8119 -29.6955 169.0325 36.9157 -89.1488 -68.0328 159.8505 33.7859 31.1541 -73.6882 30.5106 156.2575 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00015 0.00030 0.00044 0.00048 0.00065 0.00093 0.00234 0.00342 0.00378 0.00434 0.00518 0.00544 0.00706 0.00748 0.00865 0.00931 0.01082 0.01165 0.01265 0.01276 0.01356 0.01563 0.01582 0.01649 0.01781 0.01901 0.01994 0.02041 0.02272 0.02341 0.02577 0.02855 0.03054 0.03665 0.04239 0.05279 0.06109 0.07015 0.07920 0.08217 0.08635 0.11529 0.25872 0.36188 0.43417 0.44311 0.45409 0.47031 0.47956 0.48181 0.49210 0.49712 0.53968 0.54099 0.54155 0.54201 0.54285 Angle between quadratic step and forces= 83.13 degrees. 1 2 3 0.00274926 0.00000585 0.00000000 0.00000504 0.00000094 0.00000094 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D32 D33 D34 D35 D36 D37 1.84461 1.86033 3.00048 3.53960 3.42131 1.81800 1.86979 1.81744 3.50066 3.24782 1.84504 1.81634 3.57288 3.51039 1.85916 3.31891 1.81739 1.91335 1.83425 1.84226 1.84538 1.81683 1.81099 1.95462 1.78356 2.81469 2.79993 1.86489 1.75986 2.22171 1.85464 1.76688 2.18892 2.85793 2.00395 1.84594 1.91253 1.61287 2.09717 1.77184 2.21870 1.82807 1.87438 1.75586 1.80133 1.82465 2.78265 1.77745 2.08350 1.85716 2.80459 2.99928 2.94232 3.07984 3.09672 3.13639 2.96903 0.63111 -1.27956 -1.28356 0.75103 2.14923 0.51042 -1.91737 0.25208 -1.38673 2.46866 0.03465 -2.00202 0.69293 -1.18925 -1.47786 2.76654 0.87174 -1.16704 0.71395 2.82776 -2.19427 0.11533 -0.11654 1.96818 1.32433 -2.57980 -0.51828 2.95017 0.64430 -1.55594 -1.18740 2.78992 0.58968 0.54374 -1.28610 0.53251 2.72721 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00002 0.00023 0.00012 -0.00001 -0.00006 0.00001 -0.00011 0.00054 -0.00002 0.00003 0.00055 0.00051 0.00001 -0.00019 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00007 0.00006 -0.00017 0.00012 -0.00008 -0.00001 0.00123 -0.00074 -0.00027 -0.00055 -0.00188 0.00003 0.00132 0.00015 0.00006 -0.00228 0.00064 0.00050 0.00045 0.00076 -0.00005 0.00022 0.00023 -0.00016 0.00017 0.00004 -0.00011 -0.00001 0.00082 0.00006 0.00012 0.00010 0.00089 0.00100 -0.00032 0.00064 0.00077 0.00133 0.00136 -0.00070 0.00148 0.00018 -0.00071 0.00146 0.00017 0.00032 0.00036 -0.00076 -0.00072 0.00466 0.00348 0.00483 0.00365 0.00249 0.00320 0.01207 0.00941 -0.00426 -0.00633 -0.00734 -0.00832 -0.00766 -0.00546 -0.00387 -0.00544 -0.00323 -0.00164 -0.00321 0.00162 0.00135 -0.00336 -0.00347 -0.00001 -0.00000 0.00002 0.00023 0.00012 -0.00001 -0.00006 0.00001 -0.00011 0.00054 -0.00002 0.00003 0.00055 0.00051 0.00001 -0.00019 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00007 0.00006 -0.00017 0.00012 -0.00008 -0.00001 0.00123 -0.00074 -0.00027 -0.00056 -0.00188 0.00002 0.00132 0.00015 0.00006 -0.00228 0.00064 0.00050 0.00045 0.00076 -0.00005 0.00022 0.00023 -0.00016 0.00016 0.00004 -0.00011 -0.00001 0.00082 0.00005 0.00012 0.00010 0.00089 0.00100 -0.00032 0.00064 0.00077 0.00133 0.00136 -0.00070 0.00148 0.00018 -0.00071 0.00146 0.00016 0.00032 0.00036 -0.00076 -0.00072 0.00466 0.00348 0.00483 0.00365 0.00249 0.00320 0.01207 0.00941 -0.00426 -0.00633 -0.00734 -0.00832 -0.00766 -0.00546 -0.00387 -0.00544 -0.00323 -0.00164 -0.00321 0.00162 0.00135 -0.00336 -0.00347 1.84460 1.86032 3.00050 3.53983 3.42142 1.81799 1.86973 1.81745 3.50055 3.24836 1.84502 1.81637 3.57343 3.51090 1.85917 3.31872 1.81739 1.91336 1.83425 1.84228 1.84537 1.81684 1.81106 1.95468 1.78339 2.81482 2.79984 1.86487 1.76108 2.22096 1.85437 1.76633 2.18704 2.85795 2.00527 1.84609 1.91259 1.61060 2.09781 1.77234 2.21915 1.82883 1.87432 1.75608 1.80155 1.82449 2.78282 1.77750 2.08339 1.85715 2.80541 2.99934 2.94244 3.07994 3.09761 3.13739 2.96871 0.63175 -1.27879 -1.28223 0.75239 2.14853 0.51190 -1.91719 0.25136 -1.38526 2.46883 0.03497 -2.00166 0.69217 -1.18998 -1.47320 2.77003 0.87657 -1.16339 0.71644 2.83096 -2.18219 0.12474 -0.12079 1.96185 1.31699 -2.58813 -0.52594 2.94471 0.64043 -1.56138 -1.19063 2.78828 0.58647 0.54536 -1.28475 0.52915 2.72374 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.016313 0.002750 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.157503e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 391.7054592470 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) -0.0180568947 0.000000 0.976124 0.000000 0.984442 1.542446 0.000000 4.424484 4.152409 4.672124 0.000000 3.772336 3.386404 3.400129 3.220205 0.000000 3.730676 3.428278 3.516570 2.295077 0.989451 0.000000 3.884328 4.536388 3.394400 4.764729 4.276219 3.939891 0.000000 3.365939 4.018040 3.109676 4.124102 4.167572 3.683062 0.976351 0.000000 4.726333 4.324799 4.305279 3.659978 0.961748 1.567052 4.846647 4.848589 0.000000 4.695437 5.261327 4.228388 4.756119 4.477243 4.050427 0.961167 1.550071 4.900928 0.000000 4.025711 3.893719 4.107774 0.962043 2.701138 1.718672 3.864388 3.305872 3.190387 3.839804 0.000000 3.407987 3.459472 3.585310 1.551689 3.133814 2.248343 3.339154 2.609552 3.804156 3.465393 0.983827 0.000000 2.591639 3.088887 2.909382 3.199373 4.155060 3.521904 2.808275 1.857617 4.988915 3.294863 2.727600 1.756289 0.000000 3.097445 3.638138 3.577949 3.742666 5.079448 4.419328 3.449171 2.484096 5.916651 3.911988 3.437714 2.459310 0.961720 0.000000 1.587786 2.152824 2.037232 3.536751 3.890363 3.456610 3.093671 2.286282 4.808581 3.768810 3.097841 2.239336 1.012499 1.591299 0.000000 2.757814 3.079269 1.810478 5.039563 2.908987 3.252743 2.824282 3.056951 3.564431 3.497298 4.255270 3.989352 3.758051 4.603302 3.248723 0.000000 3.006910 3.061016 2.206062 4.443760 1.971946 2.430602 3.147458 3.300662 2.595008 3.634711 3.685522 3.627669 3.831819 4.754262 3.394698 0.970645 0.000000 3.089112 3.583897 2.243839 4.951555 3.273570 3.378774 1.890687 2.290694 3.887366 2.569976 4.080251 3.733928 3.402770 4.228228 3.124425 0.974884 1.538776 0.000000 2.815013 1.873076 3.041845 3.949023 2.792798 3.055502 5.678558 5.238693 3.525300 6.218909 3.918741 3.937817 4.346354 4.990572 3.634150 3.891182 3.422872 4.552097 0.000000 3.065978 2.283125 3.035672 3.601643 1.852469 2.258229 5.233770 4.900923 2.552566 5.679847 3.437220 3.618553 4.283042 5.056924 3.692059 3.429531 2.773393 4.066174 0.976531 0.000000 3.421525 2.489876 3.566039 4.851730 3.352348 3.805892 6.418027 6.050494 3.954338 6.988257 4.829976 4.886547 5.242209 5.873790 4.466936 4.322042 3.884432 5.104061 0.961426 1.551883 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:.3179,-1.3757,1.4467;1.2331,-1.0485,1.3567;.103,-1.7201,.5498;.4756,2.9365,.4689;1.3371,.6158,-1.5907;.8135,1.3004,-1.1048;-2.7346,-.372,-.7356;-2.4273,.0305,.0991;1.5914,1.0048,-2.4327;-3.1189,.3411,-1.2529;-.0663,2.3393,-.0557;-.5742,1.8004,.592;-1.3909,.5704,1.5431;-1.7905,.6782,2.4112;-.7245,-.1891,1.6089;-.3148,-1.7485,-1.2115;.2388,-1.0211,-1.5382;-1.2224,-1.3931,-1.2309;2.7754,-.2695,.6336;2.4615,.0179,-.2453;3.5517,-.8154,.4795; 1.3329661 0.9613504 0.9101665 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= 3.67D-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 -535.321925565955 -535.321925566 1 5.336114841594e+02 -2.049820776409e+03 5.891999643312e+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. 6378 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068035. 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= 3.05D+01 1.41D+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= 1.85D+00 2.39D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.52D-02 1.53D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 4.89D-05 8.31D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 6.39D-08 2.43D-05. 35 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 4.62D-11 5.65D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.91D-14 2.24D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 353 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 64.776 -1.378 59.145 -0.685 0.115 60.796 73.038 -1.626 69.524 -0.872 -0.180 72.902 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1815.100S Mon Apr 24 11:57:51 2023 -19.14714 -19.14220 -19.14016 -19.13130 -19.12435 -19.10722 -19.10120 -1.04286 -1.03240 -1.02490 -1.01832 -1.01226 -0.99837 -0.98459 -0.56605 -0.56186 -0.54810 -0.54335 -0.53761 -0.51551 -0.51383 -0.44439 -0.43720 -0.40919 -0.40187 -0.39494 -0.38788 -0.36452 -0.34443 -0.34044 -0.33534 -0.32380 -0.31875 -0.31277 -0.29460 -0.00872 0.02158 0.03802 0.03910 0.05141 0.08480 0.10244 0.11201 0.11610 0.11896 0.13451 0.13789 0.15104 0.15323 0.15679 0.16604 0.17929 0.18239 0.19928 0.20714 0.21070 0.21357 0.22319 0.23068 0.23751 0.24932 0.25584 0.26293 0.26915 0.27212 0.27632 0.27918 0.28638 0.29019 0.30506 0.34021 0.34494 0.36307 0.39119 0.43146 0.43802 0.46161 0.48434 0.50119 0.51139 0.53074 0.54053 0.55255 0.56709 0.57410 0.58219 0.60441 0.60648 0.61554 0.63443 0.65342 0.90112 0.91680 0.93924 0.95477 0.96941 0.99550 1.00584 1.01331 1.02496 1.02925 1.04171 1.04964 1.05006 1.06344 1.06417 1.07245 1.08029 1.08247 1.08499 1.10621 1.13037 1.22374 1.22550 1.26011 1.26825 1.27717 1.29120 1.29822 1.30711 1.31976 1.33679 1.34659 1.36945 1.38396 1.41190 1.42856 1.43805 1.45144 1.48335 1.50668 1.51567 1.54401 1.54589 1.58351 1.60248 1.62540 1.64513 1.65684 1.68409 1.71329 1.74042 1.74851 1.76479 1.79675 1.80124 1.84685 2.00029 2.01447 2.02174 2.02675 2.03467 2.18532 2.22904 2.25350 2.27297 2.29241 2.30431 2.34389 2.36796 2.42898 2.46228 2.48917 2.49354 2.51146 2.53639 2.62979 2.65806 2.66651 2.68909 2.70096 2.75030 2.76985 2.79176 2.83239 3.05795 3.06015 3.09056 3.09486 3.10697 3.12027 3.12497 3.13683 3.14942 3.16083 3.17570 3.19015 3.19905 3.22120 3.28849 3.29842 3.31502 3.32183 3.32641 3.35097 3.36264 3.64978 3.67541 3.69552 3.70563 3.72054 3.75330 3.78135 3.87695 3.88999 3.90716 3.91223 3.92536 3.93134 3.93546 4.97339 4.98511 5.00072 5.00619 5.00858 5.02497 5.06052 5.35339 5.35580 5.38070 5.39353 5.42515 5.46552 5.48557 5.62979 5.63826 5.65345 5.66625 5.66834 5.70379 5.72442 49.85637 49.87605 49.88243 49.90731 49.91985 49.93275 49.97104 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 -0.666309 0.364910 0.341625 0.262204 -0.717751 0.401463 -0.636421 0.357706 0.298767 0.262781 -0.642862 0.384127 -0.755836 0.299426 0.415227 -0.667502 0.333655 0.374688 -0.643906 0.358223 0.275784 -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 0.040227 -0.017521 -0.015934 0.003469 -0.041182 0.040841 -0.009900 0.00000 5.64601309e-01 1.75793738e+00 -1.60964036e-01 6.47764643e+01 -1.37844211e+00 5.91451196e+01 -6.85121613e-01 1.15273683e-01 6.07962618e+01 -4.0023 -0.0006 -0.0005 -0.0002 4.9630 6.3375 26.9046 44.3767 57.0280 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 26.8518 44.3697 57.0247 72.8258 89.0602 95.1299 168.2048 196.2235 202.4695 210.6047 212.3273 222.4497 231.9777 241.3370 253.3753 272.1599 287.8010 313.1754 338.2432 347.9643 400.7818 406.4687 452.0617 498.6043 529.9812 540.8654 581.0067 685.6032 702.2034 743.5412 758.6941 812.2970 829.5377 922.7431 973.7088 1160.1056 1639.9144 1641.7143 1652.3428 1671.8246 1679.7660 1698.1710 1744.1854 2907.1236 3329.4824 3447.4391 3460.5243 3574.4677 3588.2957 3623.9783 3635.9540 3721.3540 3875.6403 3879.6222 3880.9177 3887.2097 3890.3778 4.1088 4.5436 4.7663 6.6310 6.3209 7.5524 4.8945 4.7701 5.6073 3.2040 2.2914 2.9994 3.4115 1.3488 3.6876 1.4926 2.3690 1.1500 3.6533 1.1234 1.0957 1.1356 1.0440 1.0626 1.0554 1.0588 1.0682 1.0571 1.0770 1.0400 1.0423 1.0494 1.0617 1.0667 1.0583 1.0400 1.0765 1.0759 1.0746 1.0691 1.0703 1.0707 1.0646 1.0728 1.0653 1.0643 1.0627 1.0604 1.0587 1.0634 1.0565 1.0747 1.0668 1.0658 1.0668 1.0696 1.0696 0.0017 0.0053 0.0091 0.0207 0.0295 0.0403 0.0816 0.1082 0.1354 0.0837 0.0609 0.0874 0.1082 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0.089658 0.206446 21 0.116899e+01 0.067812 0.156142 22 0.116367e+01 0.065829 0.151578 23 0.112723e+01 0.052013 0.119765 24 0.109910e+01 0.041038 0.094493 25 0.108401e+01 0.035032 0.080664 26 0.107937e+01 0.033169 0.076375 27 0.106449e+01 0.027141 0.062495 0.100000e+01 0.000000 0.000000 0.556406e+08 7.745392 17.834424 0.803632e+06 5.905057 13.596897 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4351 4.4682 -0.4091 4.7108 -39.0452 -51.1343 -40.9390 -4.7941 -6.6019 -0.4686 4.6610 -7.4282 2.7671 -4.7941 -6.6019 -0.4686 26.3253 29.7357 -6.2957 15.0195 2.2862 -8.2835 -8.4862 24.4320 9.5855 -3.2428 -720.0390 -510.6005 -360.7599 -112.6289 -9.8406 27.6841 14.6786 -59.4838 -6.0893 -208.6285 -164.9358 -170.3449 -23.3141 -6.9877 -1.4459 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3219256 9.391E-10 5.635E-6 0.1761299 0.1930339 -535.1288916 -535.1279474 -535.1892883 -5.8682199,0.419096,5.4491239,-2.7825294,-3.2368682,3.1489945 C01 [X(H14O7)] 1.6787903 0.0421313 0.7841657 -0.829667 0.065724 0.073411 0.0996319 -0.9977097 -0.0278698 0.0682732 -0.0067683 -0.7415213 0.2994001 0.1020966 0.1345172 0.0652872 0.4738038 0.1657125 0.1054641 0.1522072 0.473799 0.4024824 0.1347898 -0.1238389 0.1396624 0.4923728 -0.2362227 -0.1073998 -0.221767 0.4566871 0.2872267 -0.0613793 0.0214267 -0.0819353 0.2733478 0.0152198 0.0678668 0.0356648 0.2593857 -0.7880227 -0.0216573 0.1518232 -0.0019878 -0.7752267 -0.1088118 0.1208826 -0.0736275 -0.720461 0.5970217 -0.1224512 -0.3154043 -0.1152767 0.3290706 0.1594632 -0.3206482 0.1719131 0.5376256 -0.5267167 -0.1383234 0.1058406 -0.1140923 -0.8387758 -0.080135 0.0909867 -0.0722125 -0.6864915 0.3335194 0.2041737 -0.0733835 0.201585 0.5490375 -0.095902 -0.1038089 -0.1176465 0.3652266 0.266017 0.0437589 -0.0654027 0.040906 0.2834975 0.0599811 -0.0188291 0.0218365 0.2522005 0.2023254 0.1040055 -0.0212113 0.0522693 0.2991918 0.0400329 -0.0019015 0.0406284 0.2998648 -0.7761383 0.154312 -0.0334725 0.1688635 -0.5669712 -0.1238112 -0.091651 -0.1423068 -0.8559462 0.4262341 0.000552 0.2803764 -0.0180936 0.2826705 0.0590606 0.2974171 0.0534348 0.6784406 -0.9307943 0.1182546 0.0343695 0.1449772 -0.9490581 -0.1462127 -0.0290365 -0.0770867 -0.6820877 0.2969685 0.0198238 -0.023502 0.0035587 0.2819052 0.0665385 0.0238312 0.0196346 0.2166889 0.6759504 -0.4470134 -0.1788904 -0.4409964 0.7554939 0.2123376 -0.1622872 0.1930367 0.2901872 -0.7025528 -0.1112474 0.0986338 -0.1244188 -0.8016424 -0.0021574 0.1240156 0.0077109 -0.7961757 0.4294698 0.0969516 0.074914 0.1112056 0.2924484 0.0706099 0.0860286 0.0524304 0.3850194 0.3519675 -0.06659 -0.1010469 -0.0717206 0.5127267 0.1339299 -0.0999398 0.1588533 0.3578375 -0.5857477 -0.1179564 -0.1610106 -0.0644823 -0.8412602 0.0089025 -0.1666906 0.0371112 -0.6289958 0.2847264 -0.0235234 0.0663988 -0.031328 0.6467811 -0.1617086 0.0598708 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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:-.8806,1.2238,-1.3675;-.513,1.9116,-.7804;-1.4881,.7164,-.7822;2.9584,.0008,.4606;.2269,.3473,2.1304;.9733,-.0434,1.6116;-.8307,-2.6137,-.7679;-.1775,-2.0656,-1.2435;.376,.1148,3.0517;-.3357,-3.33,-.3609;2.1887,-.5734,.5181;1.8178,-.6152,-.3921;.8486,-.6436,-1.8565;1.1674,-.6337,-2.7638;.2038,.1302,-1.7538;-2.0636,-.4161,.5078;-1.4158,-.234,1.2073;-1.8119,-1.2926,.1632;.1575,2.7702,.7432;.1483,2.0481,1.4005;-.3378,3.4971,1.1314; 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:-.8806,1.2238,-1.3675;-.513,1.9116,-.7804;-1.4881,.7164,-.7822;2.9584,.0008,.4606;.2269,.3473,2.1304;.9733,-.0434,1.6116;-.8307,-2.6137,-.7679;-.1775,-2.0656,-1.2435;.376,.1148,3.0517;-.3357,-3.33,-.3609;2.1887,-.5734,.5181;1.8178,-.6152,-.3921;.8486,-.6436,-1.8565;1.1674,-.6337,-2.7638;.2038,.1302,-1.7538;-2.0636,-.4161,.5078;-1.4158,-.234,1.2073;-1.8119,-1.2926,.1632;.1575,2.7702,.7432;.1483,2.0481,1.4005;-.3378,3.4971,1.1314; 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/ CONF39 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 35 391.7054592470 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) -0.0180568947 0.000000 0.976124 0.000000 0.984442 1.542446 0.000000 4.424484 4.152409 4.672124 0.000000 3.772336 3.386404 3.400129 3.220205 0.000000 3.730676 3.428278 3.516570 2.295077 0.989451 0.000000 3.884328 4.536388 3.394400 4.764729 4.276219 3.939891 0.000000 3.365939 4.018040 3.109676 4.124102 4.167572 3.683062 0.976351 0.000000 4.726333 4.324799 4.305279 3.659978 0.961748 1.567052 4.846647 4.848589 0.000000 4.695437 5.261327 4.228388 4.756119 4.477243 4.050427 0.961167 1.550071 4.900928 0.000000 4.025711 3.893719 4.107774 0.962043 2.701138 1.718672 3.864388 3.305872 3.190387 3.839804 0.000000 3.407987 3.459472 3.585310 1.551689 3.133814 2.248343 3.339154 2.609552 3.804156 3.465393 0.983827 0.000000 2.591639 3.088887 2.909382 3.199373 4.155060 3.521904 2.808275 1.857617 4.988915 3.294863 2.727600 1.756289 0.000000 3.097445 3.638138 3.577949 3.742666 5.079448 4.419328 3.449171 2.484096 5.916651 3.911988 3.437714 2.459310 0.961720 0.000000 1.587786 2.152824 2.037232 3.536751 3.890363 3.456610 3.093671 2.286282 4.808581 3.768810 3.097841 2.239336 1.012499 1.591299 0.000000 2.757814 3.079269 1.810478 5.039563 2.908987 3.252743 2.824282 3.056951 3.564431 3.497298 4.255270 3.989352 3.758051 4.603302 3.248723 0.000000 3.006910 3.061016 2.206062 4.443760 1.971946 2.430602 3.147458 3.300662 2.595008 3.634711 3.685522 3.627669 3.831819 4.754262 3.394698 0.970645 0.000000 3.089112 3.583897 2.243839 4.951555 3.273570 3.378774 1.890687 2.290694 3.887366 2.569976 4.080251 3.733928 3.402770 4.228228 3.124425 0.974884 1.538776 0.000000 2.815013 1.873076 3.041845 3.949023 2.792798 3.055502 5.678558 5.238693 3.525300 6.218909 3.918741 3.937817 4.346354 4.990572 3.634150 3.891182 3.422872 4.552097 0.000000 3.065978 2.283125 3.035672 3.601643 1.852469 2.258229 5.233770 4.900923 2.552566 5.679847 3.437220 3.618553 4.283042 5.056924 3.692059 3.429531 2.773393 4.066174 0.976531 0.000000 3.421525 2.489876 3.566039 4.851730 3.352348 3.805892 6.418027 6.050494 3.954338 6.988257 4.829976 4.886547 5.242209 5.873790 4.466936 4.322042 3.884432 5.104061 0.961426 1.551883 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:.3179,-1.3757,1.4467;1.2331,-1.0485,1.3567;.103,-1.7201,.5498;.4756,2.9365,.4689;1.3371,.6158,-1.5907;.8135,1.3004,-1.1048;-2.7346,-.372,-.7356;-2.4273,.0305,.0991;1.5914,1.0048,-2.4327;-3.1189,.3411,-1.2529;-.0663,2.3393,-.0557;-.5742,1.8004,.592;-1.3909,.5704,1.5431;-1.7905,.6782,2.4112;-.7245,-.1891,1.6089;-.3148,-1.7485,-1.2115;.2388,-1.0211,-1.5382;-1.2224,-1.3931,-1.2309;2.7754,-.2695,.6336;2.4615,.0179,-.2453;3.5517,-.8154,.4795; 1.3329661 0.9613504 0.9101665 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= 3.67D-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 -535.321925565952 -535.321925566 1 5.336114849989e+02 -2.049820776503e+03 5.891999635854e+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. PT27.200S Mon Apr 24 11:57:55 2023 -19.14714 -19.14220 -19.14016 -19.13130 -19.12435 -19.10722 -19.10120 -1.04286 -1.03240 -1.02490 -1.01832 -1.01226 -0.99837 -0.98459 -0.56605 -0.56186 -0.54810 -0.54335 -0.53761 -0.51551 -0.51383 -0.44439 -0.43720 -0.40919 -0.40187 -0.39494 -0.38788 -0.36452 -0.34443 -0.34044 -0.33534 -0.32380 -0.31875 -0.31277 -0.29460 -0.00872 0.02158 0.03802 0.03910 0.05141 0.08480 0.10244 0.11201 0.11610 0.11896 0.13451 0.13789 0.15104 0.15323 0.15679 0.16604 0.17929 0.18239 0.19928 0.20714 0.21070 0.21357 0.22319 0.23068 0.23751 0.24932 0.25584 0.26293 0.26915 0.27212 0.27632 0.27918 0.28638 0.29019 0.30506 0.34021 0.34494 0.36307 0.39119 0.43146 0.43802 0.46161 0.48434 0.50119 0.51139 0.53074 0.54053 0.55255 0.56709 0.57410 0.58219 0.60441 0.60648 0.61554 0.63443 0.65342 0.90112 0.91680 0.93924 0.95477 0.96941 0.99550 1.00584 1.01331 1.02496 1.02925 1.04171 1.04964 1.05006 1.06344 1.06417 1.07245 1.08029 1.08247 1.08499 1.10621 1.13037 1.22374 1.22550 1.26011 1.26825 1.27717 1.29120 1.29822 1.30711 1.31976 1.33679 1.34659 1.36945 1.38396 1.41190 1.42856 1.43805 1.45144 1.48335 1.50668 1.51567 1.54401 1.54589 1.58351 1.60248 1.62540 1.64513 1.65684 1.68409 1.71329 1.74042 1.74851 1.76479 1.79675 1.80124 1.84685 2.00029 2.01447 2.02174 2.02675 2.03467 2.18532 2.22904 2.25350 2.27297 2.29241 2.30431 2.34389 2.36796 2.42898 2.46228 2.48917 2.49354 2.51146 2.53639 2.62979 2.65806 2.66651 2.68909 2.70096 2.75030 2.76985 2.79176 2.83239 3.05795 3.06015 3.09056 3.09486 3.10697 3.12027 3.12497 3.13683 3.14942 3.16083 3.17570 3.19015 3.19905 3.22120 3.28849 3.29842 3.31502 3.32183 3.32641 3.35097 3.36264 3.64978 3.67541 3.69552 3.70563 3.72054 3.75330 3.78135 3.87695 3.88999 3.90716 3.91223 3.92536 3.93134 3.93546 4.97339 4.98511 5.00072 5.00619 5.00858 5.02497 5.06052 5.35339 5.35580 5.38070 5.39353 5.42515 5.46552 5.48557 5.62979 5.63826 5.65345 5.66625 5.66834 5.70379 5.72442 49.85637 49.87605 49.88243 49.90731 49.91985 49.93275 49.97104 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 -0.666309 0.364910 0.341625 0.262204 -0.717751 0.401463 -0.636421 0.357706 0.298767 0.262782 -0.642862 0.384127 -0.755835 0.299426 0.415227 -0.667502 0.333655 0.374688 -0.643906 0.358223 0.275784 -0.00000 1.4351 4.4682 -0.4091 4.7108 -39.0452 -51.1343 -40.9390 -4.7941 -6.6019 -0.4686 4.6610 -7.4282 2.7671 -4.7941 -6.6019 -0.4686 26.3253 29.7357 -6.2957 15.0195 2.2862 -8.2835 -8.4862 24.4320 9.5855 -3.2428 -720.0389 -510.6005 -360.7599 -112.6289 -9.8406 27.6841 14.6786 -59.4838 -6.0893 -208.6285 -164.9358 -170.3449 -23.3141 -6.9877 -1.4459 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF39 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3219256 RMSD=9.771e-10 Dipole=1.6787904,0.0421313,0.7841658 Quadrupole=-5.8682199,0.4190964,5.4491235,-2.7825305,-3.2368685,3.1489946 PG=C01 [X(H14O7)] 0 -0.8805901423 1.2237753196 -1.3675258258 0 -0.5130345272 1.9115685045 -0.7804463179 0 -1.4881262527 0.7164395038 -0.7821744748 0 2.9584481463 0.0008062025 0.4606402454 0 0.2268854692 0.3472860061 2.1304425298 0 0.973323724 -0.0434119699 1.6115991232 0 -0.8307387193 -2.6136636778 -0.7678768928 0 -0.1775244184 -2.0655789306 -1.2434557445 0 0.3760197679 0.1148324055 3.0516823736 0 -0.3357060164 -3.3300048837 -0.3608884187 0 2.1887289001 -0.5734366256 0.518119363 0 1.8178024495 -0.6151623856 -0.3921483856 0 0.8486259314 -0.6436480286 -1.8565380338 0 1.1674209951 -0.6336844416 -2.7638280177 0 0.2037819596 0.1301559997 -1.7537882313 0 -2.0636190105 -0.4161036277 0.5077808907 0 -1.4158313228 -0.2340155034 1.2073278078 0 -1.8119235637 -1.2926203774 0.1631542414 0 0.1574880256 2.7702024477 0.7432211718 0 0.1482717617 2.0480805207 1.4005390931 0 -0.3378483372 3.4970690593 1.1313541554 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:-.8806,1.2238,-1.3675;-.513,1.9116,-.7804;-1.4881,.7164,-.7822;2.9584,.0008,.4606;.2269,.3473,2.1304;.9733,-.0434,1.6116;-.8307,-2.6137,-.7679;-.1775,-2.0656,-1.2435;.376,.1148,3.0517;-.3357,-3.33,-.3609;2.1887,-.5734,.5181;1.8178,-.6152,-.3921;.8486,-.6436,-1.8565;1.1674,-.6337,-2.7638;.2038,.1302,-1.7538;-2.0636,-.4161,.5078;-1.4158,-.234,1.2073;-1.8119,-1.2926,.1632;.1575,2.7702,.7432;.1483,2.0481,1.4005;-.3378,3.4971,1.1314; 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/ CONF39 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 35 391.7054592470 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) -0.0180568947 0.000000 0.976124 0.000000 0.984442 1.542446 0.000000 4.424484 4.152409 4.672124 0.000000 3.772336 3.386404 3.400129 3.220205 0.000000 3.730676 3.428278 3.516570 2.295077 0.989451 0.000000 3.884328 4.536388 3.394400 4.764729 4.276219 3.939891 0.000000 3.365939 4.018040 3.109676 4.124102 4.167572 3.683062 0.976351 0.000000 4.726333 4.324799 4.305279 3.659978 0.961748 1.567052 4.846647 4.848589 0.000000 4.695437 5.261327 4.228388 4.756119 4.477243 4.050427 0.961167 1.550071 4.900928 0.000000 4.025711 3.893719 4.107774 0.962043 2.701138 1.718672 3.864388 3.305872 3.190387 3.839804 0.000000 3.407987 3.459472 3.585310 1.551689 3.133814 2.248343 3.339154 2.609552 3.804156 3.465393 0.983827 0.000000 2.591639 3.088887 2.909382 3.199373 4.155060 3.521904 2.808275 1.857617 4.988915 3.294863 2.727600 1.756289 0.000000 3.097445 3.638138 3.577949 3.742666 5.079448 4.419328 3.449171 2.484096 5.916651 3.911988 3.437714 2.459310 0.961720 0.000000 1.587786 2.152824 2.037232 3.536751 3.890363 3.456610 3.093671 2.286282 4.808581 3.768810 3.097841 2.239336 1.012499 1.591299 0.000000 2.757814 3.079269 1.810478 5.039563 2.908987 3.252743 2.824282 3.056951 3.564431 3.497298 4.255270 3.989352 3.758051 4.603302 3.248723 0.000000 3.006910 3.061016 2.206062 4.443760 1.971946 2.430602 3.147458 3.300662 2.595008 3.634711 3.685522 3.627669 3.831819 4.754262 3.394698 0.970645 0.000000 3.089112 3.583897 2.243839 4.951555 3.273570 3.378774 1.890687 2.290694 3.887366 2.569976 4.080251 3.733928 3.402770 4.228228 3.124425 0.974884 1.538776 0.000000 2.815013 1.873076 3.041845 3.949023 2.792798 3.055502 5.678558 5.238693 3.525300 6.218909 3.918741 3.937817 4.346354 4.990572 3.634150 3.891182 3.422872 4.552097 0.000000 3.065978 2.283125 3.035672 3.601643 1.852469 2.258229 5.233770 4.900923 2.552566 5.679847 3.437220 3.618553 4.283042 5.056924 3.692059 3.429531 2.773393 4.066174 0.976531 0.000000 3.421525 2.489876 3.566039 4.851730 3.352348 3.805892 6.418027 6.050494 3.954338 6.988257 4.829976 4.886547 5.242209 5.873790 4.466936 4.322042 3.884432 5.104061 0.961426 1.551883 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:.3179,-1.3757,1.4467;1.2331,-1.0485,1.3567;.103,-1.7201,.5498;.4756,2.9365,.4689;1.3371,.6158,-1.5907;.8135,1.3004,-1.1048;-2.7346,-.372,-.7356;-2.4273,.0305,.0991;1.5914,1.0048,-2.4327;-3.1189,.3411,-1.2529;-.0663,2.3393,-.0557;-.5742,1.8004,.592;-1.3909,.5704,1.5431;-1.7905,.6782,2.4112;-.7245,-.1891,1.6089;-.3148,-1.7485,-1.2115;.2388,-1.0211,-1.5382;-1.2224,-1.3931,-1.2309;2.7754,-.2695,.6336;2.4615,.0179,-.2453;3.5517,-.8154,.4795; 1.3329661 0.9613504 0.9101665 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= 3.67D-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 -535.321925565952 -535.321925566 1 5.336114849989e+02 -2.049820776503e+03 5.891999635854e+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 7.0165 176.70 0.0227 0.000 35 36 0.70053 -535.064074175 2 Singlet-A 7.4900 165.53 0.0486 0.000 34 36 0.68664 3 Singlet-A 7.5846 163.47 0.0217 0.000 33 36 0.65449 33 37 -0.14466 33 39 0.13093 35 37 0.11010 4 Singlet-A 7.6675 161.70 0.0170 0.000 32 36 0.66029 32 37 0.16936 32 38 -0.13397 5 Singlet-A 7.8617 157.71 0.0608 0.000 30 36 -0.17519 31 36 0.61160 35 37 0.23020 6 Singlet-A 7.8813 157.31 0.0075 0.000 31 36 -0.22528 33 36 -0.10823 35 37 0.64914 7 Singlet-A 8.0228 154.54 0.0089 0.000 29 36 -0.15283 29 37 -0.10256 30 36 0.62275 31 36 0.14165 31 37 -0.16832 8 Singlet-A 8.1144 152.80 0.1321 0.000 29 36 0.63315 30 36 0.14079 30 37 -0.16484 9 Singlet-A 8.2871 149.61 0.0178 0.000 33 36 0.11643 33 37 0.13239 33 39 -0.12877 34 36 -0.10079 34 37 -0.41999 35 39 0.46600 35 40 0.11973 10 Singlet-A 8.3270 148.89 0.0028 0.000 34 37 0.35748 35 38 0.51223 35 39 0.28901 11 Singlet-A 8.3745 148.05 0.0175 0.000 34 37 -0.35921 35 38 0.46270 35 39 -0.36347 12 Singlet-A 8.4206 147.24 0.0022 0.000 33 36 0.17965 33 37 0.53089 33 39 -0.24035 33 40 -0.11416 34 37 0.14454 34 39 0.11505 35 39 -0.18635 13 Singlet-A 8.4656 146.46 0.0168 0.000 32 36 -0.22107 32 37 0.50984 32 38 -0.36568 32 40 0.11845 14 Singlet-A 8.7162 142.25 0.0062 0.000 33 37 -0.29998 33 39 -0.31551 33 40 -0.16329 34 37 0.12050 34 39 0.27330 35 40 0.39838 15 Singlet-A 8.7563 141.59 0.0032 0.000 33 37 -0.15457 33 39 -0.12947 34 38 0.44289 34 39 0.18364 35 40 -0.43430 16 Singlet-A 8.8006 140.88 0.0056 0.000 28 36 -0.26710 29 37 0.11001 30 36 0.12712 31 37 0.33846 33 37 -0.14521 33 38 -0.10621 33 39 -0.17494 34 38 -0.32702 35 40 -0.24915 17 Singlet-A 8.8241 140.51 0.0211 0.000 28 36 0.46538 29 37 -0.10076 31 37 -0.13293 33 39 -0.10654 34 38 -0.30853 34 39 0.17481 35 40 -0.24361 18 Singlet-A 8.8298 140.42 0.0058 0.000 28 36 0.25888 30 36 0.13802 30 37 0.13216 30 40 0.11173 31 37 0.38417 31 39 0.10685 32 37 -0.18129 32 38 -0.28909 34 38 0.21865 19 Singlet-A 8.8781 139.65 0.0219 0.000 28 36 0.13916 30 37 0.27971 31 37 0.19633 32 37 0.34030 32 38 0.37461 32 39 0.16089 32 40 -0.13285 20 Singlet-A 8.9003 139.30 0.0030 0.000 30 37 -0.21212 31 37 0.15414 33 39 0.33012 33 40 0.10296 34 39 0.48683 PT1670.300S Mon Apr 24 12:01:24 2023 -19.14714 -19.14220 -19.14016 -19.13130 -19.12435 -19.10722 -19.10120 -1.04286 -1.03240 -1.02490 -1.01832 -1.01226 -0.99837 -0.98459 -0.56605 -0.56186 -0.54810 -0.54335 -0.53761 -0.51551 -0.51383 -0.44439 -0.43720 -0.40919 -0.40187 -0.39494 -0.38788 -0.36452 -0.34443 -0.34044 -0.33534 -0.32380 -0.31875 -0.31277 -0.29460 -0.00872 0.02158 0.03802 0.03910 0.05141 0.08480 0.10244 0.11201 0.11610 0.11896 0.13451 0.13789 0.15104 0.15323 0.15679 0.16604 0.17929 0.18239 0.19928 0.20714 0.21070 0.21357 0.22319 0.23068 0.23751 0.24932 0.25584 0.26293 0.26915 0.27212 0.27632 0.27918 0.28638 0.29019 0.30506 0.34021 0.34494 0.36307 0.39119 0.43146 0.43802 0.46161 0.48434 0.50119 0.51139 0.53074 0.54053 0.55255 0.56709 0.57410 0.58219 0.60441 0.60648 0.61554 0.63443 0.65342 0.90112 0.91680 0.93924 0.95477 0.96941 0.99550 1.00584 1.01331 1.02496 1.02925 1.04171 1.04964 1.05006 1.06344 1.06417 1.07245 1.08029 1.08247 1.08499 1.10621 1.13037 1.22374 1.22550 1.26011 1.26825 1.27717 1.29120 1.29822 1.30711 1.31976 1.33679 1.34659 1.36945 1.38396 1.41190 1.42856 1.43805 1.45144 1.48335 1.50668 1.51567 1.54401 1.54589 1.58351 1.60248 1.62540 1.64513 1.65684 1.68409 1.71329 1.74042 1.74851 1.76479 1.79675 1.80124 1.84685 2.00029 2.01447 2.02174 2.02675 2.03467 2.18532 2.22904 2.25350 2.27297 2.29241 2.30431 2.34389 2.36796 2.42898 2.46228 2.48917 2.49354 2.51146 2.53639 2.62979 2.65806 2.66651 2.68909 2.70096 2.75030 2.76985 2.79176 2.83239 3.05795 3.06015 3.09056 3.09486 3.10697 3.12027 3.12497 3.13683 3.14942 3.16083 3.17570 3.19015 3.19905 3.22120 3.28849 3.29842 3.31502 3.32183 3.32641 3.35097 3.36264 3.64978 3.67541 3.69552 3.70563 3.72054 3.75330 3.78135 3.87695 3.88999 3.90716 3.91223 3.92536 3.93134 3.93546 4.97339 4.98511 5.00072 5.00619 5.00858 5.02497 5.06052 5.35339 5.35580 5.38070 5.39353 5.42515 5.46552 5.48557 5.62979 5.63826 5.65345 5.66625 5.66834 5.70379 5.72442 49.85637 49.87605 49.88243 49.90731 49.91985 49.93275 49.97104 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 -0.666309 0.364910 0.341625 0.262204 -0.717751 0.401463 -0.636421 0.357706 0.298767 0.262782 -0.642862 0.384127 -0.755835 0.299426 0.415227 -0.667502 0.333655 0.374688 -0.643906 0.358223 0.275784 0.00000 1.4351 4.4682 -0.4091 4.7108 -39.0452 -51.1343 -40.9390 -4.7941 -6.6019 -0.4686 4.6610 -7.4282 2.7671 -4.7941 -6.6019 -0.4686 26.3253 29.7357 -6.2957 15.0195 2.2862 -8.2835 -8.4862 24.4320 9.5855 -3.2428 -720.0389 -510.6005 -360.7599 -112.6289 -9.8406 27.6841 14.6786 -59.4838 -6.0893 -208.6285 -164.9358 -170.3449 -23.3141 -6.9877 -1.4459 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF39 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3219256 RMSD=9.771e-10 PG=C01 [X(H14O7)] 0 -0.8805901423 1.2237753196 -1.3675258258 0 -0.5130345272 1.9115685045 -0.7804463179 0 -1.4881262527 0.7164395038 -0.7821744748 0 2.9584481463 0.0008062025 0.4606402454 0 0.2268854692 0.3472860061 2.1304425298 0 0.973323724 -0.0434119699 1.6115991232 0 -0.8307387193 -2.6136636778 -0.7678768928 0 -0.1775244184 -2.0655789306 -1.2434557445 0 0.3760197679 0.1148324055 3.0516823736 0 -0.3357060164 -3.3300048837 -0.3608884187 0 2.1887289001 -0.5734366256 0.518119363 0 1.8178024495 -0.6151623856 -0.3921483856 0 0.8486259314 -0.6436480286 -1.8565380338 0 1.1674209951 -0.6336844416 -2.7638280177 0 0.2037819596 0.1301559997 -1.7537882313 0 -2.0636190105 -0.4161036277 0.5077808907 0 -1.4158313228 -0.2340155034 1.2073278078 0 -1.8119235637 -1.2926203774 0.1631542414 0 0.1574880256 2.7702024477 0.7432211718 0 0.1482717617 2.0480805207 1.4005390931 0 -0.3378483372 3.4970690593 1.1313541554 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:-.8806,1.2238,-1.3675;-.513,1.9116,-.7804;-1.4881,.7164,-.7822;2.9584,.0008,.4606;.2269,.3473,2.1304;.9733,-.0434,1.6116;-.8307,-2.6137,-.7679;-.1775,-2.0656,-1.2435;.376,.1148,3.0517;-.3357,-3.33,-.3609;2.1887,-.5734,.5181;1.8178,-.6152,-.3921;.8486,-.6436,-1.8565;1.1674,-.6337,-2.7638;.2038,.1302,-1.7538;-2.0636,-.4161,.5078;-1.4158,-.234,1.2073;-1.8119,-1.2926,.1632;.1575,2.7702,.7432;.1483,2.0481,1.4005;-.3378,3.4971,1.1314; 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/ CONF39 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 35 391.7054592470 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) -0.0180568947 0.000000 0.976124 0.000000 0.984442 1.542446 0.000000 4.424484 4.152409 4.672124 0.000000 3.772336 3.386404 3.400129 3.220205 0.000000 3.730676 3.428278 3.516570 2.295077 0.989451 0.000000 3.884328 4.536388 3.394400 4.764729 4.276219 3.939891 0.000000 3.365939 4.018040 3.109676 4.124102 4.167572 3.683062 0.976351 0.000000 4.726333 4.324799 4.305279 3.659978 0.961748 1.567052 4.846647 4.848589 0.000000 4.695437 5.261327 4.228388 4.756119 4.477243 4.050427 0.961167 1.550071 4.900928 0.000000 4.025711 3.893719 4.107774 0.962043 2.701138 1.718672 3.864388 3.305872 3.190387 3.839804 0.000000 3.407987 3.459472 3.585310 1.551689 3.133814 2.248343 3.339154 2.609552 3.804156 3.465393 0.983827 0.000000 2.591639 3.088887 2.909382 3.199373 4.155060 3.521904 2.808275 1.857617 4.988915 3.294863 2.727600 1.756289 0.000000 3.097445 3.638138 3.577949 3.742666 5.079448 4.419328 3.449171 2.484096 5.916651 3.911988 3.437714 2.459310 0.961720 0.000000 1.587786 2.152824 2.037232 3.536751 3.890363 3.456610 3.093671 2.286282 4.808581 3.768810 3.097841 2.239336 1.012499 1.591299 0.000000 2.757814 3.079269 1.810478 5.039563 2.908987 3.252743 2.824282 3.056951 3.564431 3.497298 4.255270 3.989352 3.758051 4.603302 3.248723 0.000000 3.006910 3.061016 2.206062 4.443760 1.971946 2.430602 3.147458 3.300662 2.595008 3.634711 3.685522 3.627669 3.831819 4.754262 3.394698 0.970645 0.000000 3.089112 3.583897 2.243839 4.951555 3.273570 3.378774 1.890687 2.290694 3.887366 2.569976 4.080251 3.733928 3.402770 4.228228 3.124425 0.974884 1.538776 0.000000 2.815013 1.873076 3.041845 3.949023 2.792798 3.055502 5.678558 5.238693 3.525300 6.218909 3.918741 3.937817 4.346354 4.990572 3.634150 3.891182 3.422872 4.552097 0.000000 3.065978 2.283125 3.035672 3.601643 1.852469 2.258229 5.233770 4.900923 2.552566 5.679847 3.437220 3.618553 4.283042 5.056924 3.692059 3.429531 2.773393 4.066174 0.976531 0.000000 3.421525 2.489876 3.566039 4.851730 3.352348 3.805892 6.418027 6.050494 3.954338 6.988257 4.829976 4.886547 5.242209 5.873790 4.466936 4.322042 3.884432 5.104061 0.961426 1.551883 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:.3179,-1.3757,1.4467;1.2331,-1.0485,1.3567;.103,-1.7201,.5498;.4756,2.9365,.4689;1.3371,.6158,-1.5907;.8135,1.3004,-1.1048;-2.7346,-.372,-.7356;-2.4273,.0305,.0991;1.5914,1.0048,-2.4327;-3.1189,.3411,-1.2529;-.0663,2.3393,-.0557;-.5742,1.8004,.592;-1.3909,.5704,1.5431;-1.7905,.6782,2.4112;-.7245,-.1891,1.6089;-.3148,-1.7485,-1.2115;.2388,-1.0211,-1.5382;-1.2224,-1.3931,-1.2309;2.7754,-.2695,.6336;2.4615,.0179,-.2453;3.5517,-.8154,.4795; 1.3329661 0.9613504 0.9101665 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= 2.23D-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 -535.327632698392 -535.344062755334 -0.016430056942 -535.344175384730 -0.000112629396 -535.344248428546 -0.000073043816 -535.344264602137 -0.000016173591 -535.344264835348 -0.000000233212 -535.344264893510 -0.000000058161 -535.344264898188 -0.000000004678 -535.344264898220 -0.000000000032 -535.344264898262 -0.000000000042 -535.344264898 10 5.335500716969e+02 -2.049904718388e+03 5.893229794404e+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. PT596.800S Mon Apr 24 12:02:39 2023 -19.14483 -19.14052 -19.13816 -19.13018 -19.12365 -19.10669 -19.10119 -1.03989 -1.02956 -1.02225 -1.01563 -1.00994 -0.99645 -0.98278 -0.56289 -0.55891 -0.54535 -0.54067 -0.53532 -0.51382 -0.51232 -0.44286 -0.43606 -0.40893 -0.40103 -0.39465 -0.38802 -0.36486 -0.34313 -0.33887 -0.33428 -0.32324 -0.31854 -0.31265 -0.29509 -0.00865 0.02104 0.03764 0.03859 0.05122 0.08355 0.10194 0.11190 0.11574 0.11897 0.13377 0.13800 0.14988 0.15225 0.15618 0.16544 0.17689 0.18095 0.19604 0.20350 0.20824 0.21148 0.22057 0.22623 0.23346 0.24403 0.25343 0.26010 0.26618 0.26988 0.27202 0.27374 0.28398 0.28703 0.30218 0.32382 0.33706 0.35066 0.37807 0.41832 0.42236 0.43228 0.46760 0.47383 0.48418 0.50154 0.50580 0.51323 0.52343 0.53236 0.53479 0.54869 0.56407 0.56860 0.58869 0.59724 0.61977 0.62891 0.63388 0.65166 0.67045 0.68444 0.69208 0.71517 0.72681 0.73632 0.74529 0.75238 0.75796 0.77569 0.81179 0.81872 0.82124 0.83908 0.85355 0.86350 0.86734 0.86818 0.87865 0.89205 0.90418 0.91311 0.92672 0.93259 0.95164 0.95352 0.96480 0.97092 0.98391 0.99085 1.00349 1.01680 1.02392 1.04274 1.04894 1.05216 1.05407 1.07205 1.07838 1.08486 1.09293 1.09677 1.10160 1.12305 1.13519 1.14354 1.15217 1.15806 1.17302 1.18515 1.21138 1.21664 1.22040 1.24892 1.25756 1.26823 1.28272 1.29532 1.31602 1.32804 1.33238 1.33817 1.35630 1.36817 1.38558 1.42372 1.42818 1.44648 1.44871 1.49800 1.50612 1.51978 1.52484 1.53735 1.54689 1.55353 1.57175 1.57731 1.58358 1.60863 1.64830 1.67971 1.71082 1.73092 1.76461 1.79466 1.79980 1.83769 1.90185 1.92226 1.99710 2.03641 2.05511 2.07072 2.10252 2.13085 2.17323 2.20347 2.24420 2.26766 2.30457 2.68157 2.69442 2.71364 2.71545 2.72500 2.74150 2.75460 2.78285 2.80746 2.85357 2.88166 2.90768 2.95059 2.98708 3.09286 3.10356 3.13417 3.13844 3.16498 3.19278 3.20236 3.22139 3.22839 3.23687 3.27552 3.31093 3.31619 3.32604 3.34633 3.36752 3.37326 3.38087 3.39121 3.41150 3.42559 3.43275 3.45281 3.46096 3.47062 3.47714 3.48814 3.49691 3.50465 3.51128 3.52046 3.54676 3.55594 3.56683 3.62776 3.75662 3.78805 3.80706 3.82401 3.84513 3.88009 3.95792 3.99416 4.00528 4.01181 4.02796 4.03947 4.12207 4.12675 4.14984 4.17026 4.18714 4.20823 4.21471 4.27468 4.27728 4.30498 4.32678 4.34047 4.34594 4.37053 4.38293 4.39838 4.62098 4.62461 4.63226 4.64178 4.64979 4.70259 4.73040 4.81110 4.81504 4.82602 4.84770 4.85317 4.87394 4.90794 5.04388 5.07240 5.08603 5.09783 5.10498 5.11130 5.12162 5.13426 5.16224 5.17689 5.19430 5.20443 5.23567 5.24623 5.24901 5.26443 5.27581 5.30395 5.30634 5.31593 5.32658 5.33024 5.33895 5.35851 5.36827 5.37727 5.39034 5.40984 5.43462 5.45379 5.46094 5.47655 5.49929 5.50897 5.52406 5.55231 5.56021 5.56819 5.57495 5.59236 5.60154 5.61840 5.62767 5.64338 5.66337 5.69397 5.71840 5.72903 5.75289 5.77738 5.77859 5.78705 5.80498 5.83964 5.85635 5.91852 6.86627 6.93433 6.95782 6.96415 6.98436 6.99454 7.00936 7.01841 7.02907 7.04115 7.07906 7.08823 7.09469 7.15926 14.35034 14.35349 14.35658 14.36172 14.37408 14.38094 14.39238 14.39617 14.40225 14.40994 14.42346 14.42985 14.44053 14.44582 14.45597 14.45893 14.46136 14.47280 14.47901 14.48763 14.50572 14.64948 14.65567 14.66683 14.66927 14.67401 14.69545 14.71411 15.01451 15.04444 15.05446 15.06894 15.08060 15.08624 15.10975 49.98010 49.99422 50.00074 50.01830 50.06283 50.06780 50.07161 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 -0.716396 0.365000 0.355048 0.230183 -0.692302 0.452142 -0.620882 0.380508 0.256016 0.227955 -0.661714 0.416676 -0.771047 0.259311 0.512513 -0.655873 0.319421 0.358077 -0.635237 0.385093 0.235507 -0.00000 1.3419 4.1989 -0.3588 4.4227 -39.0136 -50.3309 -40.6572 -4.4699 -6.1816 -0.4662 4.3203 -6.9970 2.6767 -4.4699 -6.1816 -0.4662 24.9234 27.9513 -5.5860 14.0967 1.6233 -7.7812 -7.9178 23.3477 8.7752 -3.1722 -720.8544 -504.0407 -360.2346 -107.4814 -6.0979 27.7698 14.5191 -58.1803 -6.8867 -207.5825 -163.5615 -168.1264 -21.8134 -6.1095 -1.5104 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF39 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3442649 RMSD=1.510e-09 Dipole=1.5802979,0.0417371,0.7270585 Quadrupole=-5.5265836,0.3769663,5.1496172,-2.5892169,-3.0322153,2.9078887 PG=C01 [X(H14O7)] 0 -0.8805901423 1.2237753196 -1.3675258258 0 -0.5130345272 1.9115685045 -0.7804463179 0 -1.4881262527 0.7164395038 -0.7821744748 0 2.9584481463 0.0008062025 0.4606402454 0 0.2268854692 0.3472860061 2.1304425298 0 0.973323724 -0.0434119699 1.6115991232 0 -0.8307387193 -2.6136636778 -0.7678768928 0 -0.1775244184 -2.0655789306 -1.2434557445 0 0.3760197679 0.1148324055 3.0516823736 0 -0.3357060164 -3.3300048837 -0.3608884187 0 2.1887289001 -0.5734366256 0.518119363 0 1.8178024495 -0.6151623856 -0.3921483856 0 0.8486259314 -0.6436480286 -1.8565380338 0 1.1674209951 -0.6336844416 -2.7638280177 0 0.2037819596 0.1301559997 -1.7537882313 0 -2.0636190105 -0.4161036277 0.5077808907 0 -1.4158313228 -0.2340155034 1.2073278078 0 -1.8119235637 -1.2926203774 0.1631542414 0 0.1574880256 2.7702024477 0.7432211718 0 0.1482717617 2.0480805207 1.4005390931 0 -0.3378483372 3.4970690593 1.1313541554