Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF89 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:-.1253,1.4763,1.7888;-.5697,2.0229,1.1294;-.6014,.6311,1.7618;1.3289,1.2581,.7498;.4708,-2.7657,.9304;.1817,-3.5711,.4983;-1.3412,-.2624,-1.4585;-1.6072,-.5394,-.5675;.9519,-2.2551,.2419;-.4669,-.6602,-1.5753;1.8527,1.2033,-.0804;1.3584,1.7947,-.6635;1.434,-1.1742,-1.024;2.1647,-1.4103,-1.5981;1.6497,-.2666,-.6498;-1.4742,-.9965,1.3111;-2.166,-1.3031,1.8989;-.7866,-1.7062,1.2762;-.6907,2.3257,-1.0217;-.9969,1.4215,-1.2573;-1.1741,2.9331,-1.5823; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071333/Gau-20011.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071333/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF89/ #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/ CONF89 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 3 4 5 5 5 7 7 7 8 9 10 11 11 13 13 16 16 19 19 2 3 4 16 11 6 9 18 8 10 20 16 13 13 12 15 14 15 17 18 20 21 0.965 0.9704 1.8005 1.9011 0.9832 0.9587 0.9829 1.6801 0.9702 0.9676 1.7305 1.938 1.7331 2.0449 0.9664 1.5893 0.9587 1.0052 0.9582 0.9888 0.9832 0.9575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 6 6 9 8 8 10 7 7 4 4 12 9 9 9 10 10 14 3 3 3 8 8 17 20 1 1 1 4 5 5 5 7 7 7 8 10 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 19 3 4 4 11 9 18 18 10 20 20 16 13 12 15 15 10 14 15 14 15 15 8 17 18 17 18 18 21 104.381 92.6535 105.9382 157.5675 105.5615 113.3805 100.5415 103.9632 103.0376 103.5477 159.832 155.6066 101.7049 106.6212 106.5285 95.4581 119.7202 110.5432 127.5138 94.1775 106.3678 93.4044 117.385 107.6774 128.3568 100.536 107.101 106.6096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 5 11 5 7 1 5 11 5 7 3 9 15 18 20 3 9 15 18 20 16 13 13 16 19 16 13 13 16 19 13 1 7 4 1 13 1 7 4 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 170.57 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.0899 174.805 172.781 171.1838 187.9589 191.2483 180.0988 171.1115 174.9983 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 D38 D39 D40 2 2 2 4 4 4 2 3 1 1 6 6 6 18 18 18 6 6 6 9 9 9 10 20 8 20 8 10 7 7 7 7 7 7 4 4 4 12 12 12 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 10 10 10 11 11 11 11 11 11 16 16 16 16 16 16 4 4 11 11 13 13 13 13 13 13 16 16 16 16 16 16 8 8 10 10 19 19 16 16 16 13 13 13 13 13 13 13 13 13 8 17 18 8 17 18 11 11 12 15 10 14 15 10 14 15 3 8 17 3 8 17 16 16 13 13 21 21 3 17 18 9 14 15 9 10 14 9 10 14 33.2002 -102.713 134.0711 -61.2186 162.8682 39.6524 -25.9064 79.8657 29.0728 -82.3378 78.3594 -59.6517 173.0439 -36.8631 -174.8742 57.8214 -166.3113 -71.6723 63.5666 -56.123 38.516 173.7549 36.6405 -71.1387 -44.8423 62.5569 -124.0364 129.1391 52.7472 -177.8561 -55.9445 65.6065 -159.8688 -45.5201 -23.5374 72.6769 -156.8541 -130.6513 -34.437 96.0321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 395.5907466374 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.64D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 23 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00232 0.00335 0.00362 0.00471 0.00608 0.00658 0.00874 0.01221 0.01602 0.01754 0.02015 0.02188 0.02977 0.03353 0.03501 0.03683 0.04166 0.04310 0.04729 0.04842 0.05031 0.05325 0.05672 0.06191 0.06654 0.06934 0.07122 0.07508 0.07834 0.08688 0.09038 0.09464 0.10043 0.11112 0.11777 0.12872 0.13324 0.14155 0.15561 0.16349 0.17700 0.45982 0.46306 0.48148 0.49214 0.50385 0.51011 0.52463 0.53183 0.54712 0.55258 0.55768 0.55991 0.56029 0.56809 0.90187 -5.82815093e-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 A36 A37 A38 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 D38 D39 D40 1.83280 1.83723 3.54187 3.64684 1.85415 1.81593 1.85654 3.27632 1.83994 1.83828 3.26453 3.62988 3.35829 3.70037 1.83663 3.08055 1.81761 1.89789 1.81715 1.86390 1.86957 1.81612 1.82574 1.58651 1.91665 2.63823 1.86381 2.19140 1.85197 1.82034 1.86275 1.85842 2.80127 2.75347 1.76747 1.87340 1.86937 1.62407 2.12359 1.91288 2.22012 1.65844 1.86399 1.57700 2.09793 1.88079 2.23772 1.74959 1.87156 1.87133 2.92313 2.93353 2.99686 2.91445 2.92255 3.25938 3.27970 3.17961 2.97358 3.02037 0.55481 -1.79948 2.29174 -1.06881 2.86009 0.66812 -0.36882 1.47928 0.43907 -1.51765 1.80777 -0.59299 -2.81956 -0.52676 -2.92753 1.12909 3.07793 -1.62166 0.74190 -1.07962 0.50398 2.86754 0.75975 -1.20331 -1.01891 0.94725 -2.14175 2.24464 0.85298 3.12498 -1.03419 1.29590 -2.64019 -0.62384 -0.35251 1.27443 -2.73122 -2.21205 -0.58511 1.69243 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00003 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -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 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00003 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00033 0.00010 0.00003 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00018 0.00000 0.00018 0.00000 -0.00000 -0.00007 -0.00000 0.00002 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00021 -0.00002 -0.00004 -0.00002 0.00021 -0.00015 0.00009 0.00016 -0.00001 -0.00012 0.00004 0.00003 0.00003 -0.00014 0.00005 0.00019 -0.00011 -0.00020 -0.00003 0.00004 -0.00007 0.00020 -0.00003 -0.00007 0.00001 -0.00006 0.00006 -0.00012 0.00004 -0.00003 0.00018 -0.00017 -0.00014 -0.00004 0.00008 0.00009 -0.00015 -0.00043 -0.00043 -0.00043 -0.00020 -0.00020 -0.00020 0.00048 0.00040 -0.00047 -0.00034 0.00028 0.00038 0.00027 0.00012 0.00022 0.00011 -0.00004 -0.00009 -0.00020 -0.00004 -0.00009 -0.00021 -0.00007 -0.00016 0.00010 0.00032 0.00018 0.00005 0.00015 0.00033 0.00020 -0.00025 -0.00007 -0.00014 -0.00013 -0.00009 -0.00031 -0.00011 -0.00008 -0.00030 -0.00001 -0.00001 -0.00010 -0.00001 0.00001 -0.00000 0.00001 0.00009 0.00001 -0.00000 0.00024 -0.00025 -0.00034 -0.00017 -0.00003 -0.00002 -0.00000 -0.00000 -0.00000 -0.00002 -0.00004 -0.00000 0.00002 0.00009 0.00001 0.00008 0.00005 -0.00009 0.00006 0.00001 0.00016 0.00000 0.00000 0.00002 0.00005 -0.00002 0.00006 0.00009 -0.00004 0.00000 -0.00008 0.00003 0.00001 0.00000 -0.00000 0.00013 -0.00002 -0.00009 -0.00000 -0.00000 -0.00005 -0.00008 -0.00014 -0.00007 -0.00019 0.00008 0.00013 -0.00018 0.00013 0.00019 0.00011 0.00016 0.00001 0.00003 0.00008 -0.00007 -0.00014 -0.00009 0.00011 0.00003 -0.00006 0.00001 -0.00002 0.00003 0.00010 0.00007 -0.00003 -0.00003 -0.00008 0.00008 0.00008 0.00003 -0.00008 -0.00015 0.00008 0.00026 0.00006 0.00001 0.00011 0.00009 -0.00002 -0.00001 -0.00002 -0.00002 -0.00010 -0.00002 -0.00015 -0.00015 -0.00007 -0.00020 0.00001 -0.00001 -0.00042 0.00009 0.00004 0.00000 0.00000 0.00009 0.00001 -0.00001 0.00006 -0.00025 -0.00016 -0.00017 -0.00003 -0.00008 -0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00001 0.00003 -0.00013 -0.00001 0.00004 0.00003 0.00011 -0.00009 0.00010 0.00032 -0.00001 -0.00012 0.00007 0.00008 0.00001 -0.00008 0.00014 0.00015 -0.00011 -0.00028 -0.00001 0.00005 -0.00007 0.00020 0.00010 -0.00009 -0.00007 -0.00007 0.00006 -0.00017 -0.00004 -0.00017 0.00012 -0.00037 -0.00006 0.00010 -0.00010 0.00022 0.00004 -0.00032 -0.00027 -0.00042 -0.00018 -0.00013 -0.00028 0.00034 0.00032 -0.00036 -0.00031 0.00022 0.00039 0.00024 0.00016 0.00032 0.00018 -0.00007 -0.00012 -0.00029 0.00004 -0.00001 -0.00017 -0.00015 -0.00032 0.00018 0.00058 0.00024 0.00006 0.00027 0.00042 0.00019 -0.00026 -0.00010 -0.00017 -0.00022 -0.00011 -0.00046 -0.00026 -0.00015 -0.00050 1.83281 1.83722 3.54145 3.64693 1.85420 1.81593 1.85655 3.27641 1.83996 1.83828 3.26459 3.62964 3.35813 3.70020 1.83660 3.08046 1.81761 1.89790 1.81715 1.86389 1.86955 1.81611 1.82577 1.58639 1.91664 2.63827 1.86384 2.19151 1.85188 1.82044 1.86307 1.85842 2.80115 2.75354 1.76755 1.87341 1.86929 1.62422 2.12374 1.91278 2.21985 1.65843 1.86404 1.57693 2.09813 1.88089 2.23763 1.74951 1.87150 1.87139 2.92296 2.93348 2.99669 2.91457 2.92218 3.25931 3.27980 3.17952 2.97380 3.02041 0.55449 -1.79975 2.29132 -1.06898 2.85996 0.66784 -0.36848 1.47960 0.43871 -1.51796 1.80800 -0.59260 -2.81932 -0.52661 -2.92721 1.12926 3.07786 -1.62178 0.74161 -1.07958 0.50396 2.86736 0.75959 -1.20363 -1.01873 0.94783 -2.14151 2.24470 0.85324 3.12540 -1.03401 1.29564 -2.64029 -0.62401 -0.35274 1.27432 -2.73168 -2.21231 -0.58526 1.69193 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.000511 0.000196 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.861666e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 3 4 5 5 5 7 7 7 8 9 10 11 11 13 13 16 16 19 19 2 3 4 16 11 6 9 18 8 10 20 16 13 13 12 15 14 15 17 18 20 21 0.9699 0.9722 1.8743 1.9298 0.9812 0.9609 0.9824 1.7338 0.9737 0.9728 1.7275 1.9209 1.7771 1.9582 0.9719 1.6302 0.9618 1.0043 0.9616 0.9863 0.9893 0.961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 6 6 9 8 8 10 7 7 4 4 12 9 9 9 10 10 14 3 3 3 8 8 17 20 1 1 1 4 5 5 5 7 7 7 8 10 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 19 3 4 4 11 9 18 18 10 20 20 16 13 12 15 15 10 14 15 14 15 15 8 17 18 17 18 18 21 104.6073 90.9005 109.8161 151.1592 106.7884 125.5578 106.1102 104.2979 106.7278 106.4798 160.501 157.7624 101.2688 107.338 107.1068 93.0525 121.6725 109.6002 127.2037 95.0213 106.7989 90.3553 120.2023 107.7615 128.2121 100.244 107.2328 107.2191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A29 A30 A31 A32 A33 A34 A35 A36 A37 1 5 11 5 7 1 5 11 5 3 9 15 18 20 3 9 15 18 16 13 13 16 19 16 13 13 16 13 1 7 4 1 13 1 7 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 167.483 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.0788 171.7074 166.9858 167.4496 186.7485 187.913 182.1784 170.3733 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 D38 D39 2 2 2 4 4 4 2 3 1 1 6 6 6 18 18 18 6 6 6 9 9 9 10 20 8 20 8 10 7 7 7 7 7 7 4 4 4 12 12 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 10 10 10 11 11 11 11 11 16 16 16 16 16 16 4 4 11 11 13 13 13 13 13 13 16 16 16 16 16 16 8 8 10 10 19 19 16 16 16 13 13 13 13 13 13 13 13 8 17 18 8 17 18 11 11 12 15 10 14 15 10 14 15 3 8 17 3 8 17 16 16 13 13 21 21 3 17 18 9 14 15 9 10 14 9 10 31.7885 -103.1024 131.307 -61.238 163.8711 38.2805 -21.1318 84.7566 25.157 -86.955 103.5778 -33.976 -161.5489 -30.1813 -167.7351 64.6919 176.3525 -92.9143 42.5078 -61.8575 28.8757 164.2977 43.5302 -68.9446 -58.3795 54.2732 -122.7133 128.6084 48.872 179.048 -59.2549 74.2497 -151.272 -35.7437 -20.1974 73.0194 -156.4872 -126.7413 -33.5245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0188476108 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:-.1253,1.4763,1.7888;-.5697,2.0229,1.1294;-.6014,.6311,1.7618;1.3289,1.2581,.7498;.4708,-2.7657,.9304;.1817,-3.5711,.4983;-1.3412,-.2624,-1.4585;-1.6072,-.5394,-.5675;.9519,-2.2551,.2419;-.4669,-.6602,-1.5753;1.8527,1.2033,-.0804;1.3585,1.7947,-.6635;1.434,-1.1742,-1.024;2.1647,-1.4103,-1.5981;1.6497,-.2666,-.6498;-1.4742,-.9965,1.3111;-2.166,-1.3031,1.8989;-.7866,-1.7062,1.2762;-.6907,2.3257,-1.0217;-.9969,1.4215,-1.2573;-1.1741,2.9331,-1.5823; 0.000000 0.965012 0.000000 0.970424 1.529102 0.000000 1.800490 2.081800 2.267833 0.000000 4.368791 4.904393 3.657686 4.118218 0.000000 5.218820 5.679480 4.457379 4.969997 0.958688 0.000000 3.878957 3.537624 3.422806 3.783902 3.905951 4.134705 0.000000 3.436769 3.243649 2.794168 3.686084 3.393877 3.678005 0.970192 0.000000 4.180520 4.626549 3.612886 3.569721 0.982936 1.546237 3.481489 3.185647 0.000000 3.999791 3.811133 3.580699 3.508683 3.404585 3.632401 0.967581 1.526604 2.803472 0.000000 2.735144 2.829081 3.121453 0.983199 4.322503 5.091385 3.774685 3.904520 3.588303 3.329816 0.000000 2.883847 2.642793 3.328148 1.512013 4.911736 5.614830 3.485930 3.775223 4.169644 3.192109 0.966423 0.000000 4.167563 4.344408 3.893909 3.012253 2.698236 3.103406 2.953306 3.140172 1.733056 2.044939 2.591922 2.991634 0.000000 5.004762 5.167543 4.806982 3.651267 3.331605 3.605025 3.691689 4.006007 2.360113 2.736555 3.038352 3.434465 0.958737 0.000000 3.483504 3.651450 3.418862 2.094363 3.183156 3.793869 3.098315 3.269388 2.288342 2.343429 1.589263 2.081739 1.005190 1.572494 0.000000 2.857011 3.157236 1.901073 3.640804 2.656604 3.167165 2.868250 1.937973 2.934789 3.075502 4.224135 4.439958 3.733856 4.677128 3.759820 0.000000 3.449890 3.768669 2.491607 4.482696 3.166963 3.552063 3.610439 2.641729 3.656959 3.920501 5.133196 5.346386 4.638997 5.567341 4.704238 0.958233 0.000000 3.290701 3.738375 2.394441 3.679636 1.680145 2.240616 3.141726 2.331136 2.096025 3.054066 4.155901 4.540906 3.241146 4.130237 3.423082 0.988775 1.566241 0.000000 2.990045 2.175657 3.259995 2.890854 5.575153 6.151790 2.704130 3.042230 5.027865 3.044996 2.935118 2.146968 4.094392 4.737484 3.512244 4.134372 4.886210 4.641802 0.000000 3.168787 2.498014 3.145752 3.076406 4.946996 5.421974 1.730531 2.166454 4.423049 2.171506 3.090733 2.457508 3.563922 4.258073 3.197354 3.559654 4.330361 4.030576 0.983238 0.000000 3.819261 2.923492 4.100000 3.809116 6.441670 6.962159 3.202229 3.643527 5.896208 3.662144 3.795967 2.924729 4.897305 5.478401 4.368185 4.889107 5.572076 5.462995 0.957488 1.556200 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.1193,-1.2369,-1.6086;1.8215,-1.252,-.9468;.3315,-1.5423,-1.1311;1.0359,.5617,-1.6006;-2.8703,.0653,-.3944;-3.5446,.1447,.2824;.1963,-.1919,2.0112;-.2472,-.9065,1.5275;-2.2561,.8179,-.2442;-.2223,.6128,1.6743;1.1266,1.4741,-1.2457;1.8592,1.3707,-.624;-.9625,1.8657,.2377;-1.1166,2.8093,.309;-.1715,1.7532,-.3723;-1.103,-1.8619,.0747;-1.4834,-2.7414,.0839;-1.8312,-1.2325,-.1514;2.5843,-.116,.7447;1.7728,-.1578,1.2983;3.327,-.2249,1.3391; 1.4154603 0.9748003 0.9016500 -19.14439 -19.14111 -19.14085 -19.12574 -19.12493 -19.12206 -19.11353 -1.04545 -1.03413 -1.02780 -1.02020 -1.01539 -1.00532 -0.99990 -0.56773 -0.55789 -0.55025 -0.54394 -0.53448 -0.52729 -0.52322 -0.45561 -0.43270 -0.42206 -0.40077 -0.39900 -0.39316 -0.36807 -0.34468 -0.34243 -0.33440 -0.32645 -0.32430 -0.32043 -0.30706 -0.00818 0.02489 0.02740 0.04995 0.07020 0.08578 0.08957 0.10811 0.11748 0.11959 0.12581 0.14352 0.15339 0.16083 0.16277 0.17250 0.17479 0.18129 0.18864 0.20367 0.20664 0.20918 0.22119 0.22994 0.23812 0.24587 0.25299 0.25685 0.25912 0.26355 0.27241 0.27528 0.27790 0.29875 0.31556 0.33432 0.34202 0.39918 0.42864 0.44149 0.44307 0.45639 0.48609 0.51155 0.51816 0.53057 0.53854 0.54752 0.55280 0.56504 0.58561 0.62151 0.62479 0.63436 0.64283 0.65133 0.89670 0.92771 0.93777 0.94456 0.95924 0.96490 0.98393 0.98559 1.00068 1.01527 1.02665 1.03564 1.04501 1.04757 1.06289 1.06465 1.07606 1.08482 1.09602 1.11288 1.12315 1.20674 1.21416 1.22136 1.26357 1.28781 1.29833 1.31715 1.32856 1.34012 1.34855 1.36279 1.37630 1.39909 1.41234 1.42801 1.45161 1.48918 1.49770 1.52088 1.54663 1.55189 1.57298 1.58656 1.58828 1.61978 1.64621 1.65498 1.67846 1.71010 1.72764 1.74968 1.78857 1.80496 1.81353 1.84722 1.99937 2.02125 2.03855 2.04958 2.07608 2.12635 2.16490 2.22550 2.26709 2.27822 2.33010 2.36217 2.38939 2.42678 2.46392 2.50118 2.50634 2.56462 2.61766 2.64361 2.65917 2.67338 2.69262 2.72043 2.74239 2.80089 2.82904 2.85429 3.05719 3.07403 3.07703 3.09602 3.10524 3.11711 3.13026 3.13273 3.14511 3.15786 3.16546 3.17419 3.18056 3.20681 3.29136 3.30558 3.30804 3.31738 3.35441 3.36435 3.38851 3.63314 3.66427 3.68605 3.72336 3.72659 3.74618 3.77299 3.89074 3.89428 3.90947 3.91498 3.93046 3.93421 3.95095 4.97228 4.97568 4.98542 5.00385 5.00977 5.03562 5.06848 5.37253 5.39036 5.40143 5.41468 5.44480 5.44780 5.48845 5.63383 5.64192 5.67049 5.67253 5.67974 5.69326 5.71606 49.86013 49.90076 49.90856 49.91209 49.91675 49.94157 49.95153 1-A. -1.9705 0.1226 2.9587 3.5570 -36.6036 -37.9687 -58.7957 0.2810 1.3599 0.6694 7.8524 6.4873 -14.3397 0.2810 1.3599 0.6694 0.7072 -0.2766 1.8327 -24.7856 -4.3123 34.5472 0.1558 3.6476 13.7195 -2.8940 -662.3843 -358.0072 -478.9081 -7.0955 -6.8640 8.5292 10.9854 26.4686 -3.4907 -198.0671 -202.3111 -173.2017 -1.7457 9.9184 -0.0601 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:-.1774,1.4564,1.759;-.5734,1.9905,1.053;-.6965,.6344,1.7652;1.3801,1.2165,.7443;.4863,-2.7018,.9449;.4773,-3.6436,.7544;-1.2946,-.2217,-1.4034;-1.6024,-.5308,-.533;.9315,-2.2631,.1869;-.4371,-.6644,-1.5261;1.853,1.2078,-.1154;1.3035,1.8136,-.6405;1.4122,-1.1743,-1.1328;2.0953,-1.4175,-1.7647;1.6713,-.2807,-.7548;-1.5858,-1.0206,1.3243;-2.3176,-1.335,1.8631;-.9047,-1.734,1.3115;-.6133,2.3522,-.971;-.9567,1.4646,-1.2413;-1.0583,3.0073,-1.5154; 0.000000 0.969876 0.000000 0.972221 1.536709 0.000000 1.874276 2.123843 2.386125 0.000000 4.288723 4.811667 3.633435 4.023926 0.000000 5.239021 5.739015 4.549813 4.943237 0.960949 0.000000 3.750347 3.383496 3.336280 3.719536 3.851826 4.416383 0.000000 3.351530 3.151383 2.731275 3.685067 3.355509 3.958700 0.973656 0.000000 4.187527 4.594354 3.679251 3.552402 0.982441 1.560123 3.413433 3.152664 0.000000 3.918806 3.703905 3.547802 3.463311 3.333067 3.861610 0.972776 1.536920 2.713514 0.000000 2.774419 2.804490 3.219549 0.981176 4.275169 5.117147 3.689130 3.890608 3.603881 3.277146 0.000000 2.842229 2.534197 3.343374 1.509964 4.854879 5.692889 3.387416 3.735257 4.176416 3.155052 0.971902 0.000000 4.220134 4.328551 4.014529 3.039799 2.739949 3.245405 2.882183 3.140273 1.777132 1.958150 2.627548 3.030125 0.000000 5.083367 5.164899 4.946202 3.707345 3.402984 3.730813 3.612715 3.997041 2.424527 2.652757 3.109873 3.511513 0.961839 0.000000 3.571250 3.669460 3.576901 2.138557 3.186707 3.874598 3.036497 3.290680 2.316095 2.277558 1.630157 2.129341 1.004318 1.578657 0.000000 2.882371 3.188333 1.929823 3.760007 2.695095 3.385412 2.857209 1.920851 3.028855 3.093766 4.343253 4.499040 3.879271 4.821827 3.934298 0.000000 3.518970 3.841560 2.552631 4.629779 3.251542 3.790777 3.599489 2.626680 3.771893 3.933562 5.270110 5.412410 4.786677 5.713265 4.886313 0.961594 0.000000 3.302670 3.748138 2.420411 3.774606 1.733752 2.422192 3.132066 2.310064 2.217290 3.068373 4.277311 4.612171 3.414095 4.308555 3.608013 0.986336 1.568276 0.000000 2.906065 2.056381 3.231764 2.864523 5.515632 6.333682 2.697467 3.079297 5.002803 3.072327 2.850287 2.018297 4.070015 4.709298 3.492548 4.194040 4.952995 4.689520 0.000000 3.099876 2.384771 3.129852 3.076499 4.921456 5.668599 1.727517 2.213722 4.416016 2.209987 3.037778 2.364624 3.547894 4.230354 3.192041 3.626932 4.396296 4.092779 0.989335 0.000000 3.728696 2.804554 4.064964 3.776096 6.405664 7.193357 3.239640 3.712129 5.885104 3.723934 3.697793 2.787216 4.871923 5.439366 4.340479 4.956478 5.644133 5.522242 0.961049 1.570135 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.0767,-1.3237,-1.5153;1.7695,-1.2749,-.8383;.2939,-1.6528,-1.0418;1.0125,.5461,-1.6267;-2.8157,.1335,-.4576;-3.6901,.3405,-.117;.1906,-.1477,1.9339;-.2937,-.8787,1.5107;-2.2354,.8929,-.2301;-.2448,.6549,1.5985;1.1788,1.4359,-1.2481;1.9065,1.2472,-.6322;-.8976,1.9461,.279;-1.0184,2.8924,.4017;-.1213,1.8315,-.3477;-1.1866,-1.9207,.1666;-1.5863,-2.7907,.2566;-1.9037,-1.2951,-.0927;2.5757,-.1383,.674;1.7844,-.1556,1.2675;3.352,-.2376,1.2318; 1.4099953 0.9999867 0.8871401 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 4.28D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 -7.75270780e-01 4.82417716e-02 1.16405835e+00 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 0.003058569 0.000381906 0.001517753 -0.001980454 0.002468668 -0.003029306 -0.002585140 -0.002588333 0.000457792 0.000179776 0.000731034 0.001795381 -0.000217558 0.001306580 0.002587371 -0.000196119 -0.003577025 -0.001139081 -0.000719520 0.002599275 -0.001136861 -0.001171578 -0.001810007 0.003168711 0.001258911 0.000093605 -0.001980476 0.003473850 -0.002730273 -0.000441340 0.001212816 -0.000660211 0.000606658 -0.002085148 0.002941981 -0.001905650 -0.003673905 -0.000563555 0.000087347 0.002494132 -0.001045312 -0.002043203 0.001612251 0.000685974 -0.000325373 0.000818946 0.003914036 -0.002203458 -0.002678994 -0.000973340 0.002232911 0.000260647 -0.001941732 0.000888844 0.004570676 0.000520220 0.004858866 -0.002050172 -0.002252667 -0.002022089 -0.001581984 0.002499178 -0.001974797 0.004858866 0.002093883 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.324584437758 -535.324585171764 -0.000000734006 -535.324585173685 -0.000000001921 -535.324585180519 -0.000000006834 -535.324585180747 -0.000000000229 -535.324585180760 -0.000000000012 -535.324585181 6 5.336068465548e+02 -2.057141807948e+03 5.928285938536e+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) PT4038.100S Mon Apr 24 04:57:15 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 -0.627456 0.306490 0.371619 0.349379 -0.637280 0.259587 -0.599812 0.323196 0.386456 0.316931 -0.639456 0.309944 -0.798015 0.304551 0.457572 -0.763582 0.307219 0.416849 -0.753918 0.405112 0.304612 0.00000 -19.14508 -19.14230 -19.14023 -19.12898 -19.12020 -19.11734 -19.10598 -1.04150 -1.03228 -1.02528 -1.01865 -1.00971 -1.00109 -0.99218 -0.56766 -0.55776 -0.54851 -0.54607 -0.52979 -0.52027 -0.51589 -0.45220 -0.42834 -0.42049 -0.40032 -0.39590 -0.38819 -0.36307 -0.34388 -0.34168 -0.33253 -0.32762 -0.32117 -0.31554 -0.29973 -0.00670 0.02506 0.02642 0.04842 0.07359 0.08697 0.09385 0.11230 0.11526 0.11817 0.12715 0.14243 0.15143 0.16435 0.16590 0.17225 0.17825 0.18707 0.19341 0.20211 0.21185 0.21484 0.22281 0.23254 0.23624 0.24959 0.25659 0.25833 0.26141 0.26762 0.26962 0.27367 0.28019 0.30338 0.30469 0.31488 0.32802 0.40549 0.42357 0.43865 0.45017 0.45343 0.48986 0.50941 0.51812 0.52683 0.54083 0.54526 0.55795 0.57313 0.58396 0.62155 0.62404 0.63059 0.63382 0.65656 0.90941 0.92119 0.93587 0.95271 0.95533 0.97821 0.98155 0.99080 1.00293 1.01427 1.02025 1.03777 1.04629 1.04846 1.05403 1.06597 1.07953 1.08399 1.09067 1.10245 1.13026 1.21323 1.22591 1.23492 1.26414 1.28573 1.28717 1.31040 1.32605 1.34236 1.34641 1.36648 1.37980 1.40309 1.41047 1.42689 1.44697 1.49478 1.49852 1.52804 1.53382 1.56654 1.56913 1.57708 1.58470 1.61104 1.64710 1.66055 1.68224 1.72344 1.74136 1.75113 1.79643 1.80834 1.82279 1.85545 2.00874 2.01028 2.03272 2.04528 2.10218 2.17520 2.18156 2.22160 2.26896 2.29187 2.30182 2.33254 2.36873 2.41461 2.45430 2.46329 2.48801 2.51269 2.59887 2.62311 2.64812 2.66730 2.68232 2.71228 2.73893 2.80041 2.82090 2.86387 3.05667 3.07158 3.07753 3.09901 3.11516 3.11919 3.13130 3.13332 3.14363 3.15109 3.16433 3.16870 3.18889 3.20555 3.28725 3.30550 3.30979 3.31376 3.35431 3.36423 3.39668 3.64273 3.67076 3.68665 3.70618 3.72528 3.74951 3.76964 3.88522 3.88686 3.90870 3.91412 3.92821 3.93248 3.95357 4.95378 4.98069 4.98787 5.00118 5.00642 5.03835 5.07989 5.36018 5.39242 5.40044 5.41412 5.43954 5.44226 5.47676 5.62597 5.63455 5.65019 5.65784 5.67038 5.67831 5.71938 49.85736 49.89652 49.90448 49.90718 49.91633 49.94152 49.95165 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 -0.635251 0.312064 0.363391 0.335133 -0.651596 0.272929 -0.618080 0.331538 0.382998 0.326392 -0.624899 0.316880 -0.779806 0.305622 0.441645 -0.738479 0.308733 0.395156 -0.757593 0.400024 0.313199 -0.00000 -9.88382066e-01 1.51296704e-01 1.12348376e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5122 0.3846 2.8556 3.8228 -32.6896 -37.6705 -58.9085 -0.1753 3.3768 -0.0219 10.3999 5.4190 -15.8190 -0.1753 3.3768 -0.0219 -14.9411 1.7324 1.4235 -28.0034 -2.0961 27.0183 1.0933 3.2414 17.2581 -2.1679 -563.8490 -373.9698 -448.2857 -21.1544 31.1367 13.9444 7.2496 22.2780 -4.7859 -199.7670 -205.5731 -173.1411 -3.4977 7.9582 0.2633 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3245852 6.452E-9 1.054E-5 -1.6036871,5.9595383,-4.3558512,-3.601925,-6.8951175,-4.9439322 C01 [X(H14O7)] -0.5224615 -1.2034196 -0.7354052 0.000002949 -0.000006306 -0.000008236 -0.000002889 0.000001624 0.000005776 0.000005289 0.000007620 -0.000001574 -0.000014102 -0.000001534 0.000006617 -0.000004628 -0.000006989 -0.000005060 0.000001617 -0.000002828 0.000005649 -0.000001147 -0.000010921 0.000012081 -0.000011952 -0.000012126 0.000014263 0.000017740 0.000020727 -0.000013789 0.000013795 0.000018394 -0.000009439 -0.000003111 0.000008972 -0.000017729 0.000012103 -0.000012823 0.000004842 -0.000013424 -0.000018922 0.000020893 -0.000009331 0.000002405 -0.000008008 0.000003789 0.000000181 0.000011883 0.000013437 0.000002324 0.000015019 0.000001120 -0.000005606 -0.000005674 -0.000016607 0.000003513 -0.000010245 -0.000012013 -0.000007696 -0.000006243 0.000017500 0.000021378 -0.000012323 -0.000000138 -0.000001386 0.000001296 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:-.1774,1.4564,1.759;-.5734,1.9905,1.053;-.6965,.6344,1.7652;1.3801,1.2165,.7443;.4863,-2.7018,.9449;.4773,-3.6436,.7544;-1.2946,-.2217,-1.4034;-1.6024,-.5308,-.533;.9315,-2.2631,.1869;-.4371,-.6644,-1.5261;1.853,1.2078,-.1154;1.3035,1.8136,-.6405;1.4122,-1.1743,-1.1328;2.0953,-1.4175,-1.7647;1.6713,-.2807,-.7548;-1.5858,-1.0206,1.3243;-2.3176,-1.335,1.8631;-.9047,-1.734,1.3115;-.6133,2.3522,-.971;-.9567,1.4646,-1.2413;-1.0583,3.0073,-1.5154; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF89 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:-.1774,1.4564,1.759;-.5734,1.9905,1.053;-.6965,.6344,1.7652;1.3801,1.2165,.7443;.4863,-2.7018,.9449;.4773,-3.6436,.7544;-1.2946,-.2217,-1.4034;-1.6024,-.5308,-.533;.9315,-2.2631,.1869;-.4371,-.6644,-1.5261;1.853,1.2078,-.1154;1.3035,1.8136,-.6405;1.4122,-1.1743,-1.1328;2.0953,-1.4175,-1.7647;1.6713,-.2807,-.7548;-1.5858,-1.0206,1.3243;-2.3176,-1.335,1.8631;-.9047,-1.734,1.3115;-.6133,2.3522,-.971;-.9567,1.4646,-1.2413;-1.0583,3.0073,-1.5154; Optimization 7H2O-solo/ CONF89 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/CONF89/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 3 4 5 5 5 7 7 7 8 9 10 11 11 13 13 16 16 19 19 2 3 4 16 11 6 9 18 8 10 20 16 13 13 12 15 14 15 17 18 20 21 0.9699 0.9722 1.8743 1.9298 0.9812 0.9609 0.9824 1.7338 0.9737 0.9728 1.7275 1.9209 1.7771 1.9582 0.9719 1.6302 0.9618 1.0043 0.9616 0.9863 0.9893 0.961 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 6 6 9 8 8 10 7 7 4 4 12 9 9 9 10 10 14 3 3 3 8 8 17 20 1 1 1 4 5 5 5 7 7 7 8 10 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 19 3 4 4 11 9 18 18 10 20 20 16 13 12 15 15 10 14 15 14 15 15 8 17 18 17 18 18 21 104.6073 90.9005 109.8161 151.1592 106.7884 125.5578 106.1102 104.2979 106.7278 106.4798 160.501 157.7624 101.2688 107.338 107.1068 93.0525 121.6725 109.6002 127.2037 95.0213 106.7989 90.3553 120.2023 107.7615 128.2121 100.244 107.2328 107.2191 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 5 11 5 7 1 5 11 5 7 3 9 15 18 20 3 9 15 18 20 16 13 13 16 19 16 13 13 16 19 13 1 7 4 1 13 1 7 4 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 167.483 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.0788 171.7074 166.9858 167.4496 186.7485 187.913 182.1784 170.3733 173.0546 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 D38 D39 D40 2 2 2 4 4 4 2 3 1 1 6 6 6 18 18 18 6 6 6 9 9 9 10 20 8 20 8 10 7 7 7 7 7 7 4 4 4 12 12 12 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 10 10 10 11 11 11 11 11 11 16 16 16 16 16 16 4 4 11 11 13 13 13 13 13 13 16 16 16 16 16 16 8 8 10 10 19 19 16 16 16 13 13 13 13 13 13 13 13 13 8 17 18 8 17 18 11 11 12 15 10 14 15 10 14 15 3 8 17 3 8 17 16 16 13 13 21 21 3 17 18 9 14 15 9 10 14 9 10 14 31.7885 -103.1024 131.307 -61.238 163.8711 38.2805 -21.1318 84.7566 25.157 -86.955 103.5778 -33.976 -161.5489 -30.1813 -167.7351 64.6919 176.3525 -92.9143 42.5078 -61.8575 28.8757 164.2977 43.5302 -68.9446 -58.3795 54.2732 -122.7133 128.6084 48.872 179.048 -59.2549 74.2497 -151.272 -35.7437 -20.1974 73.0194 -156.4872 -126.7413 -33.5245 96.9689 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00034 0.00047 0.00085 0.00156 0.00186 0.00233 0.00282 0.00333 0.00379 0.00414 0.00548 0.00680 0.00731 0.00823 0.00929 0.01063 0.01196 0.01274 0.01337 0.01393 0.01507 0.01542 0.01683 0.01766 0.01787 0.01880 0.01914 0.02163 0.02347 0.02433 0.02810 0.02984 0.03889 0.04520 0.05369 0.05455 0.06122 0.06400 0.07727 0.10518 0.12516 0.13541 0.39291 0.41520 0.43833 0.44562 0.45225 0.46937 0.48734 0.49475 0.49905 0.50256 0.53962 0.54054 0.54159 0.54362 0.56749 Angle between quadratic step and forces= 70.17 degrees. 1 2 3 0.00096411 0.00000119 0.00000000 0.00000134 0.00000037 0.00000037 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 A36 A37 A38 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 D38 D39 D40 1.83280 1.83723 3.54187 3.64684 1.85415 1.81593 1.85654 3.27632 1.83994 1.83828 3.26453 3.62988 3.35829 3.70037 1.83663 3.08055 1.81761 1.89789 1.81715 1.86390 1.86957 1.81612 1.82574 1.58651 1.91665 2.63823 1.86381 2.19140 1.85197 1.82034 1.86275 1.85842 2.80127 2.75347 1.76747 1.87340 1.86937 1.62407 2.12359 1.91288 2.22012 1.65844 1.86399 1.57700 2.09793 1.88079 2.23772 1.74959 1.87156 1.87133 2.92313 2.93353 2.99686 2.91445 2.92255 3.25938 3.27970 3.17961 2.97358 3.02037 0.55481 -1.79948 2.29174 -1.06881 2.86009 0.66812 -0.36882 1.47928 0.43907 -1.51765 1.80777 -0.59299 -2.81956 -0.52676 -2.92753 1.12909 3.07793 -1.62166 0.74190 -1.07962 0.50398 2.86754 0.75975 -1.20331 -1.01891 0.94725 -2.14175 2.24464 0.85298 3.12498 -1.03419 1.29590 -2.64019 -0.62384 -0.35251 1.27443 -2.73122 -2.21205 -0.58511 1.69243 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00003 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -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 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00003 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00197 -0.00012 0.00012 -0.00002 0.00006 0.00004 0.00002 0.00003 0.00054 -0.00011 -0.00123 -0.00118 -0.00007 -0.00036 -0.00000 0.00007 -0.00001 -0.00003 -0.00008 -0.00000 0.00019 0.00055 0.00029 0.00136 0.00021 0.00136 0.00028 0.00000 0.00102 -0.00060 -0.00003 0.00084 0.00000 -0.00032 0.00024 0.00071 0.00081 0.00017 -0.00175 -0.00015 0.00010 -0.00090 0.00134 0.00063 -0.00082 -0.00022 -0.00007 -0.00001 -0.00025 -0.00054 -0.00045 -0.00042 -0.00051 -0.00036 0.00023 -0.00014 0.00073 0.00010 0.00035 0.00142 -0.00013 -0.00034 0.00072 -0.00083 0.00016 0.00060 0.00024 0.00009 0.00299 0.00423 0.00298 0.00090 0.00214 0.00090 -0.00147 -0.00237 -0.00338 0.00046 -0.00044 -0.00146 -0.00118 -0.00091 0.00173 0.00263 0.00039 0.00030 0.00089 0.00134 0.00044 -0.00162 -0.00104 -0.00185 -0.00196 -0.00136 -0.00350 -0.00186 -0.00126 -0.00340 -0.00001 -0.00001 -0.00197 -0.00012 0.00012 -0.00002 0.00006 0.00004 0.00002 0.00003 0.00054 -0.00011 -0.00123 -0.00118 -0.00007 -0.00036 -0.00000 0.00007 -0.00001 -0.00003 -0.00008 -0.00000 0.00019 0.00055 0.00029 0.00136 0.00021 0.00136 0.00028 0.00000 0.00102 -0.00060 -0.00003 0.00084 0.00000 -0.00032 0.00024 0.00071 0.00081 0.00017 -0.00175 -0.00015 0.00010 -0.00090 0.00134 0.00063 -0.00082 -0.00022 -0.00007 -0.00001 -0.00025 -0.00054 -0.00045 -0.00042 -0.00051 -0.00036 0.00023 -0.00014 0.00073 0.00010 0.00035 0.00142 -0.00013 -0.00034 0.00072 -0.00083 0.00016 0.00060 0.00024 0.00009 0.00299 0.00423 0.00298 0.00090 0.00214 0.00090 -0.00147 -0.00237 -0.00338 0.00046 -0.00044 -0.00145 -0.00118 -0.00091 0.00173 0.00263 0.00039 0.00030 0.00089 0.00134 0.00044 -0.00162 -0.00104 -0.00185 -0.00196 -0.00136 -0.00350 -0.00186 -0.00126 -0.00340 1.83279 1.83722 3.53990 3.64671 1.85427 1.81591 1.85660 3.27636 1.83996 1.83831 3.26508 3.62977 3.35706 3.69919 1.83655 3.08019 1.81761 1.89796 1.81714 1.86387 1.86949 1.81611 1.82593 1.58706 1.91694 2.63959 1.86402 2.19276 1.85225 1.82034 1.86377 1.85782 2.80124 2.75432 1.76747 1.87308 1.86960 1.62478 2.12440 1.91305 2.21838 1.65828 1.86409 1.57610 2.09927 1.88142 2.23690 1.74937 1.87149 1.87131 2.92288 2.93298 2.99641 2.91403 2.92203 3.25902 3.27993 3.17947 2.97431 3.02047 0.55517 -1.79806 2.29161 -1.06915 2.86081 0.66729 -0.36866 1.47988 0.43931 -1.51756 1.81076 -0.58877 -2.81658 -0.52586 -2.92539 1.12999 3.07646 -1.62403 0.73852 -1.07916 0.50354 2.86608 0.75857 -1.20422 -1.01719 0.94987 -2.14136 2.24494 0.85387 3.12632 -1.03376 1.29429 -2.64124 -0.62570 -0.35448 1.27307 -2.73471 -2.21392 -0.58637 1.68903 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.003708 0.000965 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.390145e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 395.4005569303 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) -0.0187745712 0.000000 0.969876 0.000000 0.972221 1.536709 0.000000 1.874276 2.123843 2.386125 0.000000 4.288723 4.811667 3.633435 4.023926 0.000000 5.239021 5.739015 4.549813 4.943237 0.960949 0.000000 3.750347 3.383496 3.336280 3.719536 3.851826 4.416383 0.000000 3.351530 3.151383 2.731275 3.685067 3.355509 3.958700 0.973656 0.000000 4.187527 4.594354 3.679251 3.552402 0.982441 1.560123 3.413433 3.152664 0.000000 3.918806 3.703905 3.547802 3.463311 3.333067 3.861610 0.972776 1.536920 2.713514 0.000000 2.774419 2.804490 3.219549 0.981176 4.275169 5.117147 3.689130 3.890608 3.603881 3.277146 0.000000 2.842229 2.534197 3.343374 1.509964 4.854879 5.692889 3.387416 3.735257 4.176416 3.155052 0.971902 0.000000 4.220134 4.328551 4.014529 3.039799 2.739949 3.245405 2.882183 3.140273 1.777132 1.958150 2.627548 3.030125 0.000000 5.083367 5.164899 4.946202 3.707345 3.402984 3.730813 3.612715 3.997041 2.424527 2.652757 3.109873 3.511513 0.961839 0.000000 3.571250 3.669460 3.576901 2.138557 3.186707 3.874598 3.036497 3.290680 2.316095 2.277558 1.630157 2.129341 1.004318 1.578657 0.000000 2.882371 3.188333 1.929823 3.760007 2.695095 3.385412 2.857209 1.920851 3.028855 3.093766 4.343253 4.499040 3.879271 4.821827 3.934298 0.000000 3.518970 3.841560 2.552631 4.629779 3.251542 3.790777 3.599489 2.626680 3.771893 3.933562 5.270110 5.412410 4.786677 5.713265 4.886313 0.961594 0.000000 3.302670 3.748138 2.420411 3.774606 1.733752 2.422192 3.132066 2.310064 2.217290 3.068373 4.277311 4.612171 3.414095 4.308555 3.608013 0.986336 1.568276 0.000000 2.906065 2.056381 3.231764 2.864523 5.515632 6.333682 2.697467 3.079297 5.002803 3.072327 2.850287 2.018297 4.070015 4.709298 3.492548 4.194040 4.952995 4.689520 0.000000 3.099876 2.384771 3.129852 3.076499 4.921456 5.668599 1.727517 2.213722 4.416016 2.209987 3.037778 2.364624 3.547894 4.230354 3.192041 3.626932 4.396296 4.092779 0.989335 0.000000 3.728696 2.804554 4.064964 3.776096 6.405664 7.193357 3.239640 3.712129 5.885104 3.723934 3.697793 2.787216 4.871923 5.439366 4.340479 4.956478 5.644133 5.522242 0.961049 1.570135 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.0767,-1.3237,-1.5153;1.7695,-1.2749,-.8383;.2939,-1.6528,-1.0418;1.0125,.5461,-1.6267;-2.8157,.1335,-.4576;-3.6901,.3405,-.117;.1906,-.1477,1.9339;-.2937,-.8787,1.5107;-2.2354,.8929,-.2301;-.2448,.6549,1.5985;1.1788,1.4359,-1.2481;1.9065,1.2472,-.6322;-.8976,1.9461,.279;-1.0184,2.8924,.4017;-.1213,1.8315,-.3477;-1.1866,-1.9207,.1666;-1.5863,-2.7907,.2566;-1.9037,-1.2951,-.0927;2.5757,-.1383,.674;1.7844,-.1556,1.2675;3.352,-.2376,1.2318; 1.4099953 0.9999867 0.8871401 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 4.28D-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 -535.324585180748 -535.324585181 1 5.336068466094e+02 -2.057141790900e+03 5.928285767512e+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. 6371 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068028. 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= 3.12D+01 1.52D+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= 2.12D+00 2.82D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.77D-02 1.56D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 4.99D-05 8.45D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 7.23D-08 2.22D-05. 38 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 4.69D-11 6.69D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.54D-14 1.83D-08. InvSVY: IOpt=1 It= 1 EMax= 7.76D-16 Solved reduced A of dimension 356 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 66.317 -0.356 62.536 -0.001 0.234 55.644 75.996 -0.047 73.562 0.366 0.518 66.180 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1655.200S Mon Apr 24 05:00:45 2023 -19.14508 -19.14230 -19.14023 -19.12898 -19.12020 -19.11734 -19.10598 -1.04150 -1.03228 -1.02528 -1.01865 -1.00971 -1.00109 -0.99218 -0.56766 -0.55776 -0.54851 -0.54607 -0.52979 -0.52027 -0.51589 -0.45220 -0.42834 -0.42049 -0.40032 -0.39590 -0.38819 -0.36307 -0.34388 -0.34168 -0.33253 -0.32762 -0.32117 -0.31554 -0.29973 -0.00670 0.02506 0.02642 0.04842 0.07359 0.08697 0.09385 0.11230 0.11526 0.11817 0.12715 0.14243 0.15143 0.16435 0.16590 0.17225 0.17825 0.18707 0.19341 0.20211 0.21185 0.21484 0.22281 0.23254 0.23624 0.24959 0.25659 0.25833 0.26141 0.26762 0.26962 0.27367 0.28019 0.30338 0.30469 0.31488 0.32802 0.40549 0.42357 0.43865 0.45017 0.45343 0.48986 0.50941 0.51812 0.52683 0.54083 0.54526 0.55795 0.57313 0.58396 0.62155 0.62404 0.63059 0.63382 0.65656 0.90941 0.92119 0.93587 0.95271 0.95533 0.97821 0.98155 0.99080 1.00293 1.01427 1.02025 1.03777 1.04629 1.04846 1.05403 1.06597 1.07953 1.08399 1.09067 1.10245 1.13026 1.21323 1.22591 1.23492 1.26414 1.28573 1.28717 1.31040 1.32605 1.34236 1.34641 1.36648 1.37980 1.40309 1.41047 1.42689 1.44697 1.49478 1.49852 1.52804 1.53382 1.56654 1.56913 1.57708 1.58470 1.61104 1.64710 1.66055 1.68224 1.72344 1.74136 1.75113 1.79643 1.80834 1.82279 1.85545 2.00874 2.01028 2.03272 2.04528 2.10218 2.17520 2.18156 2.22160 2.26896 2.29187 2.30182 2.33254 2.36873 2.41461 2.45430 2.46329 2.48801 2.51269 2.59887 2.62311 2.64812 2.66730 2.68232 2.71228 2.73893 2.80041 2.82090 2.86387 3.05667 3.07158 3.07753 3.09901 3.11516 3.11919 3.13130 3.13332 3.14363 3.15109 3.16433 3.16870 3.18889 3.20555 3.28725 3.30550 3.30979 3.31376 3.35431 3.36423 3.39668 3.64273 3.67076 3.68665 3.70618 3.72528 3.74951 3.76964 3.88522 3.88686 3.90870 3.91412 3.92821 3.93248 3.95357 4.95378 4.98069 4.98787 5.00118 5.00642 5.03835 5.07989 5.36018 5.39242 5.40044 5.41412 5.43954 5.44226 5.47676 5.62597 5.63455 5.65019 5.65784 5.67038 5.67831 5.71938 49.85736 49.89652 49.90448 49.90718 49.91633 49.94152 49.95165 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 -0.635251 0.312064 0.363391 0.335133 -0.651596 0.272929 -0.618080 0.331538 0.382998 0.326392 -0.624899 0.316881 -0.779806 0.305622 0.441645 -0.738479 0.308733 0.395157 -0.757593 0.400023 0.313199 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 0.040204 0.004331 0.039851 0.027114 -0.032539 -0.034590 -0.044371 0.00000 -9.88382113e-01 1.51296507e-01 1.12348393e+00 6.63166098e+01 -3.56432973e-01 6.25359763e+01 -1.07293216e-03 2.34427710e-01 5.56438949e+01 -7.1062 -3.5777 -0.0001 0.0008 0.0013 3.3042 45.1086 69.8110 75.4769 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 45.1049 69.8107 75.4768 80.4175 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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:-.1774,1.4564,1.759;-.5734,1.9905,1.053;-.6965,.6344,1.7652;1.3801,1.2165,.7443;.4863,-2.7018,.9449;.4773,-3.6436,.7544;-1.2946,-.2217,-1.4034;-1.6024,-.5308,-.533;.9315,-2.2631,.1869;-.4371,-.6644,-1.5261;1.853,1.2078,-.1154;1.3035,1.8136,-.6405;1.4122,-1.1743,-1.1328;2.0953,-1.4175,-1.7647;1.6713,-.2807,-.7548;-1.5858,-1.0206,1.3243;-2.3176,-1.335,1.8631;-.9047,-1.734,1.3115;-.6133,2.3522,-.971;-.9567,1.4646,-1.2413;-1.0583,3.0073,-1.5154; 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:-.1774,1.4564,1.759;-.5734,1.9905,1.053;-.6965,.6344,1.7652;1.3801,1.2165,.7443;.4863,-2.7018,.9449;.4773,-3.6436,.7544;-1.2946,-.2217,-1.4034;-1.6024,-.5308,-.533;.9315,-2.2631,.1869;-.4371,-.6644,-1.5261;1.853,1.2078,-.1154;1.3035,1.8136,-.6405;1.4122,-1.1743,-1.1328;2.0953,-1.4175,-1.7647;1.6713,-.2807,-.7548;-1.5858,-1.0206,1.3243;-2.3176,-1.335,1.8631;-.9047,-1.734,1.3115;-.6133,2.3522,-.971;-.9567,1.4646,-1.2413;-1.0583,3.0073,-1.5154; 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/ CONF89 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 35 395.4005569303 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) -0.0187745712 0.000000 0.969876 0.000000 0.972221 1.536709 0.000000 1.874276 2.123843 2.386125 0.000000 4.288723 4.811667 3.633435 4.023926 0.000000 5.239021 5.739015 4.549813 4.943237 0.960949 0.000000 3.750347 3.383496 3.336280 3.719536 3.851826 4.416383 0.000000 3.351530 3.151383 2.731275 3.685067 3.355509 3.958700 0.973656 0.000000 4.187527 4.594354 3.679251 3.552402 0.982441 1.560123 3.413433 3.152664 0.000000 3.918806 3.703905 3.547802 3.463311 3.333067 3.861610 0.972776 1.536920 2.713514 0.000000 2.774419 2.804490 3.219549 0.981176 4.275169 5.117147 3.689130 3.890608 3.603881 3.277146 0.000000 2.842229 2.534197 3.343374 1.509964 4.854879 5.692889 3.387416 3.735257 4.176416 3.155052 0.971902 0.000000 4.220134 4.328551 4.014529 3.039799 2.739949 3.245405 2.882183 3.140273 1.777132 1.958150 2.627548 3.030125 0.000000 5.083367 5.164899 4.946202 3.707345 3.402984 3.730813 3.612715 3.997041 2.424527 2.652757 3.109873 3.511513 0.961839 0.000000 3.571250 3.669460 3.576901 2.138557 3.186707 3.874598 3.036497 3.290680 2.316095 2.277558 1.630157 2.129341 1.004318 1.578657 0.000000 2.882371 3.188333 1.929823 3.760007 2.695095 3.385412 2.857209 1.920851 3.028855 3.093766 4.343253 4.499040 3.879271 4.821827 3.934298 0.000000 3.518970 3.841560 2.552631 4.629779 3.251542 3.790777 3.599489 2.626680 3.771893 3.933562 5.270110 5.412410 4.786677 5.713265 4.886313 0.961594 0.000000 3.302670 3.748138 2.420411 3.774606 1.733752 2.422192 3.132066 2.310064 2.217290 3.068373 4.277311 4.612171 3.414095 4.308555 3.608013 0.986336 1.568276 0.000000 2.906065 2.056381 3.231764 2.864523 5.515632 6.333682 2.697467 3.079297 5.002803 3.072327 2.850287 2.018297 4.070015 4.709298 3.492548 4.194040 4.952995 4.689520 0.000000 3.099876 2.384771 3.129852 3.076499 4.921456 5.668599 1.727517 2.213722 4.416016 2.209987 3.037778 2.364624 3.547894 4.230354 3.192041 3.626932 4.396296 4.092779 0.989335 0.000000 3.728696 2.804554 4.064964 3.776096 6.405664 7.193357 3.239640 3.712129 5.885104 3.723934 3.697793 2.787216 4.871923 5.439366 4.340479 4.956478 5.644133 5.522242 0.961049 1.570135 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.0767,-1.3237,-1.5153;1.7695,-1.2749,-.8383;.2939,-1.6528,-1.0418;1.0125,.5461,-1.6267;-2.8157,.1335,-.4576;-3.6901,.3405,-.117;.1906,-.1477,1.9339;-.2937,-.8787,1.5107;-2.2354,.8929,-.2301;-.2448,.6549,1.5985;1.1788,1.4359,-1.2481;1.9065,1.2472,-.6322;-.8976,1.9461,.279;-1.0184,2.8924,.4017;-.1213,1.8315,-.3477;-1.1866,-1.9207,.1666;-1.5863,-2.7907,.2566;-1.9037,-1.2951,-.0927;2.5757,-.1383,.674;1.7844,-.1556,1.2675;3.352,-.2376,1.2318; 1.4099953 0.9999867 0.8871401 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 4.28D-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 -535.324585180766 -535.324585181 1 5.336068463726e+02 -2.057141791665e+03 5.928285777525e+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. PT30.200S Mon Apr 24 05:00:49 2023 -19.14508 -19.14230 -19.14023 -19.12898 -19.12020 -19.11734 -19.10598 -1.04150 -1.03228 -1.02528 -1.01865 -1.00971 -1.00109 -0.99218 -0.56766 -0.55776 -0.54851 -0.54607 -0.52979 -0.52027 -0.51589 -0.45220 -0.42834 -0.42049 -0.40032 -0.39590 -0.38819 -0.36307 -0.34388 -0.34168 -0.33253 -0.32762 -0.32117 -0.31554 -0.29973 -0.00670 0.02506 0.02642 0.04842 0.07359 0.08697 0.09385 0.11230 0.11526 0.11817 0.12715 0.14243 0.15143 0.16435 0.16590 0.17225 0.17825 0.18707 0.19341 0.20211 0.21185 0.21484 0.22281 0.23254 0.23624 0.24959 0.25659 0.25833 0.26141 0.26762 0.26962 0.27367 0.28019 0.30338 0.30469 0.31488 0.32802 0.40549 0.42357 0.43865 0.45017 0.45343 0.48986 0.50941 0.51812 0.52683 0.54083 0.54526 0.55795 0.57313 0.58396 0.62155 0.62404 0.63059 0.63382 0.65656 0.90941 0.92119 0.93587 0.95271 0.95533 0.97821 0.98155 0.99080 1.00293 1.01427 1.02025 1.03777 1.04629 1.04846 1.05403 1.06597 1.07953 1.08399 1.09067 1.10245 1.13026 1.21323 1.22591 1.23492 1.26414 1.28573 1.28717 1.31040 1.32605 1.34236 1.34641 1.36648 1.37980 1.40309 1.41047 1.42689 1.44697 1.49478 1.49852 1.52804 1.53382 1.56654 1.56913 1.57708 1.58470 1.61104 1.64710 1.66055 1.68224 1.72344 1.74136 1.75113 1.79643 1.80834 1.82279 1.85545 2.00874 2.01028 2.03272 2.04528 2.10218 2.17520 2.18156 2.22160 2.26896 2.29187 2.30182 2.33254 2.36873 2.41461 2.45430 2.46329 2.48801 2.51269 2.59887 2.62311 2.64812 2.66730 2.68232 2.71228 2.73893 2.80041 2.82090 2.86387 3.05667 3.07158 3.07753 3.09901 3.11516 3.11919 3.13130 3.13332 3.14363 3.15109 3.16433 3.16870 3.18889 3.20555 3.28725 3.30550 3.30979 3.31376 3.35431 3.36423 3.39668 3.64273 3.67076 3.68665 3.70618 3.72528 3.74951 3.76964 3.88522 3.88686 3.90870 3.91412 3.92821 3.93248 3.95357 4.95378 4.98069 4.98787 5.00118 5.00642 5.03835 5.07989 5.36018 5.39242 5.40044 5.41412 5.43954 5.44226 5.47676 5.62597 5.63455 5.65019 5.65784 5.67038 5.67831 5.71938 49.85736 49.89652 49.90448 49.90718 49.91633 49.94152 49.95165 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 -0.635251 0.312064 0.363391 0.335132 -0.651596 0.272929 -0.618080 0.331538 0.382998 0.326392 -0.624899 0.316880 -0.779806 0.305622 0.441645 -0.738479 0.308733 0.395156 -0.757593 0.400024 0.313199 -0.00000 -2.5122 0.3846 2.8556 3.8228 -32.6896 -37.6705 -58.9085 -0.1753 3.3768 -0.0219 10.3999 5.4190 -15.8190 -0.1753 3.3768 -0.0219 -14.9411 1.7324 1.4235 -28.0034 -2.0961 27.0183 1.0933 3.2414 17.2581 -2.1679 -563.8490 -373.9698 -448.2857 -21.1544 31.1367 13.9444 7.2496 22.2780 -4.7859 -199.7670 -205.5731 -173.1411 -3.4977 7.9582 0.2633 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF89 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3245852 RMSD=2.463e-09 Dipole=-0.5224614,-1.2034196,-0.7354053 Quadrupole=-1.6036863,5.9595381,-4.3558518,-3.6019247,-6.895118,-4.9439327 PG=C01 [X(H14O7)] 0 -0.1773516417 1.4563790011 1.7589826392 0 -0.5734195785 1.9905323401 1.0529590807 0 -0.6965353597 0.6344156059 1.765184908 0 1.3801114268 1.2165011335 0.7442516185 0 0.4862546584 -2.7017552463 0.9449255899 0 0.4772696524 -3.6435772674 0.7543633831 0 -1.294559824 -0.2217389256 -1.4034318272 0 -1.6023789011 -0.5308367082 -0.5329656089 0 0.9314538783 -2.2631035919 0.1869195342 0 -0.4370710576 -0.6644088809 -1.5261114612 0 1.852984962 1.2078234456 -0.1154118467 0 1.3035274628 1.813578307 -0.6405320615 0 1.4121595504 -1.1743181491 -1.1328024817 0 2.0953207742 -1.4175317208 -1.7646829831 0 1.6712682933 -0.2806518917 -0.7548107111 0 -1.5857817454 -1.0206061859 1.3243222485 0 -2.3175644315 -1.3349997633 1.8631305786 0 -0.9047459709 -1.7339680746 1.3115345609 0 -0.6132955179 2.3522050722 -0.9709741051 0 -0.9567302105 1.4646476801 -1.2413056206 0 -1.0582734746 3.007331824 -1.5154171433 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:-.1774,1.4564,1.759;-.5734,1.9905,1.053;-.6965,.6344,1.7652;1.3801,1.2165,.7443;.4863,-2.7018,.9449;.4773,-3.6436,.7544;-1.2946,-.2217,-1.4034;-1.6024,-.5308,-.533;.9315,-2.2631,.1869;-.4371,-.6644,-1.5261;1.853,1.2078,-.1154;1.3035,1.8136,-.6405;1.4122,-1.1743,-1.1328;2.0953,-1.4175,-1.7647;1.6713,-.2807,-.7548;-1.5858,-1.0206,1.3243;-2.3176,-1.335,1.8631;-.9047,-1.734,1.3115;-.6133,2.3522,-.971;-.9567,1.4646,-1.2413;-1.0583,3.0073,-1.5154; 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/ CONF89 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 35 395.4005569303 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) -0.0187745712 0.000000 0.969876 0.000000 0.972221 1.536709 0.000000 1.874276 2.123843 2.386125 0.000000 4.288723 4.811667 3.633435 4.023926 0.000000 5.239021 5.739015 4.549813 4.943237 0.960949 0.000000 3.750347 3.383496 3.336280 3.719536 3.851826 4.416383 0.000000 3.351530 3.151383 2.731275 3.685067 3.355509 3.958700 0.973656 0.000000 4.187527 4.594354 3.679251 3.552402 0.982441 1.560123 3.413433 3.152664 0.000000 3.918806 3.703905 3.547802 3.463311 3.333067 3.861610 0.972776 1.536920 2.713514 0.000000 2.774419 2.804490 3.219549 0.981176 4.275169 5.117147 3.689130 3.890608 3.603881 3.277146 0.000000 2.842229 2.534197 3.343374 1.509964 4.854879 5.692889 3.387416 3.735257 4.176416 3.155052 0.971902 0.000000 4.220134 4.328551 4.014529 3.039799 2.739949 3.245405 2.882183 3.140273 1.777132 1.958150 2.627548 3.030125 0.000000 5.083367 5.164899 4.946202 3.707345 3.402984 3.730813 3.612715 3.997041 2.424527 2.652757 3.109873 3.511513 0.961839 0.000000 3.571250 3.669460 3.576901 2.138557 3.186707 3.874598 3.036497 3.290680 2.316095 2.277558 1.630157 2.129341 1.004318 1.578657 0.000000 2.882371 3.188333 1.929823 3.760007 2.695095 3.385412 2.857209 1.920851 3.028855 3.093766 4.343253 4.499040 3.879271 4.821827 3.934298 0.000000 3.518970 3.841560 2.552631 4.629779 3.251542 3.790777 3.599489 2.626680 3.771893 3.933562 5.270110 5.412410 4.786677 5.713265 4.886313 0.961594 0.000000 3.302670 3.748138 2.420411 3.774606 1.733752 2.422192 3.132066 2.310064 2.217290 3.068373 4.277311 4.612171 3.414095 4.308555 3.608013 0.986336 1.568276 0.000000 2.906065 2.056381 3.231764 2.864523 5.515632 6.333682 2.697467 3.079297 5.002803 3.072327 2.850287 2.018297 4.070015 4.709298 3.492548 4.194040 4.952995 4.689520 0.000000 3.099876 2.384771 3.129852 3.076499 4.921456 5.668599 1.727517 2.213722 4.416016 2.209987 3.037778 2.364624 3.547894 4.230354 3.192041 3.626932 4.396296 4.092779 0.989335 0.000000 3.728696 2.804554 4.064964 3.776096 6.405664 7.193357 3.239640 3.712129 5.885104 3.723934 3.697793 2.787216 4.871923 5.439366 4.340479 4.956478 5.644133 5.522242 0.961049 1.570135 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.0767,-1.3237,-1.5153;1.7695,-1.2749,-.8383;.2939,-1.6528,-1.0418;1.0125,.5461,-1.6267;-2.8157,.1335,-.4576;-3.6901,.3405,-.117;.1906,-.1477,1.9339;-.2937,-.8787,1.5107;-2.2354,.8929,-.2301;-.2448,.6549,1.5985;1.1788,1.4359,-1.2481;1.9065,1.2472,-.6322;-.8976,1.9461,.279;-1.0184,2.8924,.4017;-.1213,1.8315,-.3477;-1.1866,-1.9207,.1666;-1.5863,-2.7907,.2566;-1.9037,-1.2951,-.0927;2.5757,-.1383,.674;1.7844,-.1556,1.2675;3.352,-.2376,1.2318; 1.4099953 0.9999867 0.8871401 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 4.28D-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 -535.324585180766 -535.324585181 1 5.336068463726e+02 -2.057141791665e+03 5.928285777525e+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 7.2077 172.02 0.0301 0.000 35 36 0.69394 -535.059707714 2 Singlet-A 7.5733 163.71 0.0602 0.000 33 36 0.18302 34 36 0.67089 3 Singlet-A 7.7142 160.72 0.0163 0.000 33 36 0.66120 34 36 -0.16854 4 Singlet-A 7.8131 158.69 0.0124 0.000 31 36 0.66487 31 37 -0.15447 5 Singlet-A 7.8724 157.49 0.0371 0.000 32 36 0.61961 32 37 0.28079 6 Singlet-A 8.0709 153.62 0.0170 0.000 29 36 -0.15224 29 38 0.13277 30 36 0.61109 31 38 -0.13816 35 37 0.18469 7 Singlet-A 8.0742 153.56 0.0113 0.000 30 36 -0.17953 32 36 -0.10001 35 37 0.65100 8 Singlet-A 8.1685 151.78 0.1000 0.000 29 36 0.51907 30 36 0.16128 30 38 0.13637 35 38 -0.37779 9 Singlet-A 8.1797 151.58 0.0323 0.000 29 36 0.34790 35 37 0.12177 35 38 0.56374 10 Singlet-A 8.4552 146.64 0.0250 0.000 32 36 0.17203 32 37 -0.19550 34 37 0.61068 34 38 -0.14749 11 Singlet-A 8.5366 145.24 0.0159 0.000 32 36 -0.20355 32 37 0.34814 32 39 0.10864 33 37 0.31587 34 37 0.29009 34 38 0.33108 12 Singlet-A 8.5457 145.08 0.0061 0.000 32 36 0.12157 32 37 -0.26617 33 37 -0.16064 33 38 0.10138 34 38 0.58228 13 Singlet-A 8.6658 143.07 0.0095 0.000 32 37 -0.31860 33 37 0.58600 34 37 -0.10812 14 Singlet-A 8.6796 142.84 0.0090 0.000 28 36 0.12267 33 38 0.63937 35 39 -0.14017 15 Singlet-A 8.8154 140.65 0.0233 0.000 28 36 0.46006 29 36 -0.12182 31 38 0.39708 31 39 0.14178 33 38 -0.10596 35 39 0.18005 16 Singlet-A 8.8500 140.10 0.0104 0.000 28 36 -0.30944 29 38 -0.15254 30 36 0.13179 31 36 0.12919 31 37 0.34181 31 38 0.41705 35 39 -0.10007 17 Singlet-A 8.8740 139.72 0.0052 0.000 31 37 0.25719 31 38 -0.11635 31 39 -0.13840 33 38 0.11983 35 39 0.58267 18 Singlet-A 8.8985 139.33 0.0054 0.000 28 36 0.35390 29 36 0.11611 29 39 -0.10262 31 36 0.11865 31 37 0.38172 31 38 -0.16305 31 39 -0.19995 33 38 -0.13138 35 39 -0.27776 19 Singlet-A 8.9853 137.99 0.0140 0.000 29 36 -0.15422 30 36 -0.13477 30 37 0.18241 30 38 0.56582 30 39 -0.15251 31 39 0.14215 20 Singlet-A 9.0294 137.31 0.0057 0.000 32 37 0.16548 32 38 0.66011 PT1683.800S Mon Apr 24 05:04:22 2023 -19.14508 -19.14230 -19.14023 -19.12898 -19.12020 -19.11734 -19.10598 -1.04150 -1.03228 -1.02528 -1.01865 -1.00971 -1.00109 -0.99218 -0.56766 -0.55776 -0.54851 -0.54607 -0.52979 -0.52027 -0.51589 -0.45220 -0.42834 -0.42049 -0.40032 -0.39590 -0.38819 -0.36307 -0.34388 -0.34168 -0.33253 -0.32762 -0.32117 -0.31554 -0.29973 -0.00670 0.02506 0.02642 0.04842 0.07359 0.08697 0.09385 0.11230 0.11526 0.11817 0.12715 0.14243 0.15143 0.16435 0.16590 0.17225 0.17825 0.18707 0.19341 0.20211 0.21185 0.21484 0.22281 0.23254 0.23624 0.24959 0.25659 0.25833 0.26141 0.26762 0.26962 0.27367 0.28019 0.30338 0.30469 0.31488 0.32802 0.40549 0.42357 0.43865 0.45017 0.45343 0.48986 0.50941 0.51812 0.52683 0.54083 0.54526 0.55795 0.57313 0.58396 0.62155 0.62404 0.63059 0.63382 0.65656 0.90941 0.92119 0.93587 0.95271 0.95533 0.97821 0.98155 0.99080 1.00293 1.01427 1.02025 1.03777 1.04629 1.04846 1.05403 1.06597 1.07953 1.08399 1.09067 1.10245 1.13026 1.21323 1.22591 1.23492 1.26414 1.28573 1.28717 1.31040 1.32605 1.34236 1.34641 1.36648 1.37980 1.40309 1.41047 1.42689 1.44697 1.49478 1.49852 1.52804 1.53382 1.56654 1.56913 1.57708 1.58470 1.61104 1.64710 1.66055 1.68224 1.72344 1.74136 1.75113 1.79643 1.80834 1.82279 1.85545 2.00874 2.01028 2.03272 2.04528 2.10218 2.17520 2.18156 2.22160 2.26896 2.29187 2.30182 2.33254 2.36873 2.41461 2.45430 2.46329 2.48801 2.51269 2.59887 2.62311 2.64812 2.66730 2.68232 2.71228 2.73893 2.80041 2.82090 2.86387 3.05667 3.07158 3.07753 3.09901 3.11516 3.11919 3.13130 3.13332 3.14363 3.15109 3.16433 3.16870 3.18889 3.20555 3.28725 3.30550 3.30979 3.31376 3.35431 3.36423 3.39668 3.64273 3.67076 3.68665 3.70618 3.72528 3.74951 3.76964 3.88522 3.88686 3.90870 3.91412 3.92821 3.93248 3.95357 4.95378 4.98069 4.98787 5.00118 5.00642 5.03835 5.07989 5.36018 5.39242 5.40044 5.41412 5.43954 5.44226 5.47676 5.62597 5.63455 5.65019 5.65784 5.67038 5.67831 5.71938 49.85736 49.89652 49.90448 49.90718 49.91633 49.94152 49.95165 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 -0.635251 0.312064 0.363391 0.335132 -0.651596 0.272929 -0.618080 0.331538 0.382998 0.326392 -0.624899 0.316880 -0.779806 0.305622 0.441645 -0.738479 0.308733 0.395156 -0.757593 0.400024 0.313199 0.00000 -2.5122 0.3846 2.8556 3.8228 -32.6896 -37.6705 -58.9085 -0.1753 3.3768 -0.0219 10.3999 5.4190 -15.8190 -0.1753 3.3768 -0.0219 -14.9411 1.7324 1.4235 -28.0034 -2.0961 27.0183 1.0933 3.2414 17.2581 -2.1679 -563.8490 -373.9698 -448.2857 -21.1544 31.1367 13.9444 7.2496 22.2780 -4.7859 -199.7670 -205.5731 -173.1411 -3.4977 7.9582 0.2633 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF89 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3245852 RMSD=2.463e-09 PG=C01 [X(H14O7)] 0 -0.1773516417 1.4563790011 1.7589826392 0 -0.5734195785 1.9905323401 1.0529590807 0 -0.6965353597 0.6344156059 1.765184908 0 1.3801114268 1.2165011335 0.7442516185 0 0.4862546584 -2.7017552463 0.9449255899 0 0.4772696524 -3.6435772674 0.7543633831 0 -1.294559824 -0.2217389256 -1.4034318272 0 -1.6023789011 -0.5308367082 -0.5329656089 0 0.9314538783 -2.2631035919 0.1869195342 0 -0.4370710576 -0.6644088809 -1.5261114612 0 1.852984962 1.2078234456 -0.1154118467 0 1.3035274628 1.813578307 -0.6405320615 0 1.4121595504 -1.1743181491 -1.1328024817 0 2.0953207742 -1.4175317208 -1.7646829831 0 1.6712682933 -0.2806518917 -0.7548107111 0 -1.5857817454 -1.0206061859 1.3243222485 0 -2.3175644315 -1.3349997633 1.8631305786 0 -0.9047459709 -1.7339680746 1.3115345609 0 -0.6132955179 2.3522050722 -0.9709741051 0 -0.9567302105 1.4646476801 -1.2413056206 0 -1.0582734746 3.007331824 -1.5154171433 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:-.1774,1.4564,1.759;-.5734,1.9905,1.053;-.6965,.6344,1.7652;1.3801,1.2165,.7443;.4863,-2.7018,.9449;.4773,-3.6436,.7544;-1.2946,-.2217,-1.4034;-1.6024,-.5308,-.533;.9315,-2.2631,.1869;-.4371,-.6644,-1.5261;1.853,1.2078,-.1154;1.3035,1.8136,-.6405;1.4122,-1.1743,-1.1328;2.0953,-1.4175,-1.7647;1.6713,-.2807,-.7548;-1.5858,-1.0206,1.3243;-2.3176,-1.335,1.8631;-.9047,-1.734,1.3115;-.6133,2.3522,-.971;-.9567,1.4646,-1.2413;-1.0583,3.0073,-1.5154; 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/ CONF89 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 35 395.4005569303 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) -0.0187745712 0.000000 0.969876 0.000000 0.972221 1.536709 0.000000 1.874276 2.123843 2.386125 0.000000 4.288723 4.811667 3.633435 4.023926 0.000000 5.239021 5.739015 4.549813 4.943237 0.960949 0.000000 3.750347 3.383496 3.336280 3.719536 3.851826 4.416383 0.000000 3.351530 3.151383 2.731275 3.685067 3.355509 3.958700 0.973656 0.000000 4.187527 4.594354 3.679251 3.552402 0.982441 1.560123 3.413433 3.152664 0.000000 3.918806 3.703905 3.547802 3.463311 3.333067 3.861610 0.972776 1.536920 2.713514 0.000000 2.774419 2.804490 3.219549 0.981176 4.275169 5.117147 3.689130 3.890608 3.603881 3.277146 0.000000 2.842229 2.534197 3.343374 1.509964 4.854879 5.692889 3.387416 3.735257 4.176416 3.155052 0.971902 0.000000 4.220134 4.328551 4.014529 3.039799 2.739949 3.245405 2.882183 3.140273 1.777132 1.958150 2.627548 3.030125 0.000000 5.083367 5.164899 4.946202 3.707345 3.402984 3.730813 3.612715 3.997041 2.424527 2.652757 3.109873 3.511513 0.961839 0.000000 3.571250 3.669460 3.576901 2.138557 3.186707 3.874598 3.036497 3.290680 2.316095 2.277558 1.630157 2.129341 1.004318 1.578657 0.000000 2.882371 3.188333 1.929823 3.760007 2.695095 3.385412 2.857209 1.920851 3.028855 3.093766 4.343253 4.499040 3.879271 4.821827 3.934298 0.000000 3.518970 3.841560 2.552631 4.629779 3.251542 3.790777 3.599489 2.626680 3.771893 3.933562 5.270110 5.412410 4.786677 5.713265 4.886313 0.961594 0.000000 3.302670 3.748138 2.420411 3.774606 1.733752 2.422192 3.132066 2.310064 2.217290 3.068373 4.277311 4.612171 3.414095 4.308555 3.608013 0.986336 1.568276 0.000000 2.906065 2.056381 3.231764 2.864523 5.515632 6.333682 2.697467 3.079297 5.002803 3.072327 2.850287 2.018297 4.070015 4.709298 3.492548 4.194040 4.952995 4.689520 0.000000 3.099876 2.384771 3.129852 3.076499 4.921456 5.668599 1.727517 2.213722 4.416016 2.209987 3.037778 2.364624 3.547894 4.230354 3.192041 3.626932 4.396296 4.092779 0.989335 0.000000 3.728696 2.804554 4.064964 3.776096 6.405664 7.193357 3.239640 3.712129 5.885104 3.723934 3.697793 2.787216 4.871923 5.439366 4.340479 4.956478 5.644133 5.522242 0.961049 1.570135 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.0767,-1.3237,-1.5153;1.7695,-1.2749,-.8383;.2939,-1.6528,-1.0418;1.0125,.5461,-1.6267;-2.8157,.1335,-.4576;-3.6901,.3405,-.117;.1906,-.1477,1.9339;-.2937,-.8787,1.5107;-2.2354,.8929,-.2301;-.2448,.6549,1.5985;1.1788,1.4359,-1.2481;1.9065,1.2472,-.6322;-.8976,1.9461,.279;-1.0184,2.8924,.4017;-.1213,1.8315,-.3477;-1.1866,-1.9207,.1666;-1.5863,-2.7907,.2566;-1.9037,-1.2951,-.0927;2.5757,-.1383,.674;1.7844,-.1556,1.2675;3.352,-.2376,1.2318; 1.4099953 0.9999867 0.8871401 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= 2.45D-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 -535.330240858042 -535.346138508146 -0.015897650104 -535.346245451344 -0.000106943199 -535.346310319187 -0.000064867842 -535.346324225580 -0.000013906393 -535.346324490929 -0.000000265350 -535.346324547773 -0.000000056844 -535.346324552416 -0.000000004643 -535.346324552448 -0.000000000032 -535.346324552 9 5.335463353138e+02 -2.057224982070e+03 5.929505398444e+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. PT499.900S Mon Apr 24 05:05:25 2023 -19.14330 -19.14021 -19.13904 -19.12709 -19.11908 -19.11697 -19.10621 -1.03891 -1.02958 -1.02272 -1.01585 -1.00761 -0.99860 -0.99057 -0.56495 -0.55483 -0.54584 -0.54299 -0.52742 -0.51880 -0.51430 -0.45102 -0.42732 -0.41952 -0.39965 -0.39527 -0.38839 -0.36340 -0.34299 -0.34027 -0.33177 -0.32651 -0.32060 -0.31517 -0.30041 -0.00679 0.02435 0.02574 0.04793 0.07226 0.08638 0.09355 0.11192 0.11557 0.11761 0.12720 0.14196 0.15025 0.16212 0.16407 0.17096 0.17691 0.18577 0.18909 0.20099 0.20931 0.21244 0.21924 0.22798 0.23424 0.24795 0.25429 0.25559 0.25779 0.26439 0.26703 0.27030 0.27739 0.29890 0.30047 0.30763 0.32030 0.38632 0.40449 0.41417 0.42226 0.43743 0.46415 0.47775 0.48664 0.49568 0.51423 0.51517 0.52081 0.52979 0.54607 0.55155 0.56614 0.57093 0.58556 0.59804 0.61037 0.61851 0.63582 0.66285 0.67393 0.67774 0.69000 0.69635 0.71619 0.73569 0.75645 0.76173 0.78554 0.79713 0.81010 0.82654 0.82683 0.83509 0.84745 0.85772 0.87056 0.87615 0.88035 0.90302 0.90978 0.91009 0.91513 0.92598 0.93773 0.95205 0.95962 0.97520 0.98363 0.99598 1.00205 1.01332 1.02312 1.03481 1.04689 1.05258 1.05631 1.06387 1.07730 1.08304 1.09475 1.10507 1.11804 1.13080 1.13876 1.15078 1.16763 1.17436 1.17689 1.19285 1.21323 1.22599 1.23394 1.25048 1.25660 1.28698 1.29354 1.30175 1.30675 1.31320 1.32850 1.35772 1.36342 1.37715 1.38042 1.39521 1.40256 1.44745 1.47025 1.48829 1.49692 1.51359 1.53377 1.53631 1.54740 1.55541 1.57667 1.61717 1.63619 1.64925 1.65850 1.69709 1.70777 1.74825 1.80384 1.84116 1.87917 1.89313 1.91104 1.92952 1.99075 2.01385 2.03480 2.05632 2.07448 2.11255 2.15701 2.17430 2.20871 2.25124 2.29105 2.65490 2.67426 2.70129 2.71608 2.72059 2.75519 2.76313 2.80999 2.83822 2.87710 2.90554 2.93150 2.96908 2.98763 3.07642 3.11748 3.13051 3.15154 3.16684 3.19066 3.21405 3.22583 3.23758 3.25936 3.28963 3.31557 3.32198 3.33343 3.35674 3.36166 3.37719 3.40125 3.40683 3.42280 3.42612 3.43022 3.44436 3.44917 3.46208 3.47638 3.48341 3.49825 3.50694 3.52154 3.53014 3.53605 3.57445 3.58248 3.64150 3.77653 3.82491 3.82679 3.85422 3.85907 3.92461 3.93072 3.98778 4.01700 4.03419 4.05231 4.08825 4.10217 4.12876 4.14890 4.15150 4.19782 4.20827 4.21584 4.27071 4.30106 4.32099 4.32779 4.33973 4.35344 4.37847 4.38872 4.40898 4.62414 4.62922 4.64004 4.64242 4.68848 4.72245 4.74805 4.80255 4.82988 4.83821 4.85278 4.86129 4.88065 4.88846 5.02304 5.04319 5.05878 5.06217 5.08258 5.09539 5.14389 5.16443 5.17491 5.18594 5.19944 5.22036 5.22754 5.23335 5.24283 5.26474 5.26867 5.28249 5.29143 5.30069 5.30749 5.34385 5.34819 5.36579 5.37762 5.39125 5.39803 5.40807 5.43882 5.44290 5.46119 5.46916 5.47500 5.49591 5.50297 5.53780 5.55537 5.57326 5.57957 5.59436 5.59874 5.60377 5.61809 5.63015 5.63633 5.64452 5.72731 5.73382 5.74975 5.76607 5.76842 5.78105 5.79956 5.81923 5.83808 5.88890 6.89890 6.93788 6.96416 6.98048 6.99272 7.01046 7.01985 7.02848 7.03951 7.04912 7.06827 7.07628 7.09732 7.14781 14.34231 14.34775 14.35401 14.35728 14.37774 14.38588 14.39596 14.39958 14.41032 14.41370 14.41651 14.42577 14.43828 14.43962 14.45091 14.45802 14.46053 14.46966 14.48458 14.49862 14.50583 14.64456 14.65735 14.66723 14.67191 14.68010 14.69369 14.71471 15.02599 15.04555 15.05861 15.07244 15.09101 15.09599 15.11560 49.99228 49.99815 50.01508 50.03305 50.04746 50.05471 50.07733 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 -0.627551 0.283487 0.352613 0.323272 -0.656624 0.228899 -0.626178 0.319118 0.416855 0.307394 -0.624783 0.278781 -0.762873 0.257598 0.510199 -0.673075 0.256215 0.422493 -0.689819 0.435961 0.268017 -0.00000 -2.3976 0.3662 2.6284 3.5764 -32.8844 -37.6706 -57.7530 -0.0839 3.2286 0.0215 9.8850 5.0987 -14.9837 -0.0839 3.2286 0.0215 -14.1953 1.9626 0.8974 -27.1536 -2.1531 25.4972 1.3895 2.9034 16.5173 -2.2694 -565.8346 -374.9417 -438.8048 -19.9912 31.1143 14.4505 6.4689 21.1899 -3.9467 -200.6951 -204.5421 -170.5921 -2.8768 6.6679 0.0067 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF89 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3463246 RMSD=9.016e-09 Dipole=-0.4758062,-1.140847,-0.6722714 Quadrupole=-1.5678573,5.6486015,-4.0807441,-3.3788837,-6.5325755,-4.7335056 PG=C01 [X(H14O7)] 0 -0.1773516417 1.4563790011 1.7589826392 0 -0.5734195785 1.9905323401 1.0529590807 0 -0.6965353597 0.6344156059 1.765184908 0 1.3801114268 1.2165011335 0.7442516185 0 0.4862546584 -2.7017552463 0.9449255899 0 0.4772696524 -3.6435772674 0.7543633831 0 -1.294559824 -0.2217389256 -1.4034318272 0 -1.6023789011 -0.5308367082 -0.5329656089 0 0.9314538783 -2.2631035919 0.1869195342 0 -0.4370710576 -0.6644088809 -1.5261114612 0 1.852984962 1.2078234456 -0.1154118467 0 1.3035274628 1.813578307 -0.6405320615 0 1.4121595504 -1.1743181491 -1.1328024817 0 2.0953207742 -1.4175317208 -1.7646829831 0 1.6712682933 -0.2806518917 -0.7548107111 0 -1.5857817454 -1.0206061859 1.3243222485 0 -2.3175644315 -1.3349997633 1.8631305786 0 -0.9047459709 -1.7339680746 1.3115345609 0 -0.6132955179 2.3522050722 -0.9709741051 0 -0.9567302105 1.4646476801 -1.2413056206 0 -1.0582734746 3.007331824 -1.5154171433