Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF46 gas EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 35 35 238 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(H14O7)] C1[X(H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.648,.7074,-1.1711;-1.2207,1.1052,-.3945;-.9847,.0894,-1.5027;.6085,-2.2439,-1.5543;-3.1158,-1.1121,.2584;-3.5607,-1.7246,-.3281;-.5613,-1.5431,1.1959;-1.5166,-1.5711,.9828;-2.7498,-.4062,-.3164;-.4267,-.6309,1.5003;.5279,-1.3704,-1.1677;.1583,-1.5021,-.2444;2.7048,.223,-1.2123;2.642,.6869,-2.0488;1.952,-.4097,-1.202;-.2773,1.3026,1.2914;.6761,1.5467,1.1722;-.6519,1.9371,1.9041;2.2763,1.8227,.8763;2.8603,1.5124,1.5704;2.4964,1.2751,.0839; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071383/Gau-18060.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071383/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF46/ #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/ CONF46 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 4 5 5 5 7 7 7 11 11 13 13 13 16 16 17 19 19 2 3 9 16 11 6 8 9 8 10 12 12 15 14 15 21 17 18 19 20 21 0.9716 0.9653 1.7845 1.942 0.9586 0.9577 1.8146 0.9812 0.9792 0.971 1.6105 1.0033 1.7182 0.9586 0.9834 1.6824 0.9913 0.9583 1.6506 0.9587 0.988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 6 6 8 8 8 10 5 1 4 4 12 14 14 15 2 2 17 17 17 20 1 1 1 2 5 5 5 7 7 7 8 9 11 11 11 13 13 13 16 16 16 19 19 19 3 9 9 16 8 9 9 10 12 12 7 5 12 15 15 15 21 21 17 18 18 20 21 21 103.5598 98.2901 100.9147 161.66 119.4821 105.9459 94.9995 103.3157 104.0023 101.2163 159.9575 163.7086 106.406 115.582 113.4003 105.6869 111.2028 107.4269 112.8205 115.6225 106.8433 113.9889 105.4902 105.3998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 7 11 16 13 7 11 16 13 12 15 17 21 12 15 17 21 11 13 19 19 11 13 19 19 1 16 4 1 1 16 4 1 -1 -1 -1 -1 -2 -2 -2 -2 172.3356 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.1767 174.324 174.5544 179.3242 183.7665 180.0306 175.2247 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 3 9 2 3 1 1 6 9 6 8 10 12 8 8 10 10 4 4 12 12 14 14 15 15 2 2 18 18 1 1 1 1 2 2 5 5 5 5 7 7 7 7 7 7 11 11 11 11 13 13 13 13 16 16 16 16 2 2 9 9 16 16 8 8 9 9 8 8 11 11 11 11 13 13 13 13 19 19 19 19 19 19 19 19 16 16 5 5 17 18 7 7 1 1 5 5 4 15 4 15 14 21 14 21 17 20 17 20 20 21 20 21 -50.8588 52.5547 -57.7758 47.8527 101.853 -134.7488 118.5406 7.0555 -118.5601 4.0416 51.6964 -53.6724 -83.5044 145.2145 170.534 39.2529 88.6575 -154.3406 -146.7416 -29.7396 96.2673 -144.4933 -18.0587 101.1808 -151.0607 -37.0079 79.6186 -166.3286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 386.0540823224 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.73D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 26 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00114 0.00194 0.00364 0.00401 0.00501 0.00577 0.00691 0.00988 0.01496 0.01866 0.01932 0.02173 0.02974 0.03171 0.03389 0.03569 0.03896 0.04430 0.05119 0.05347 0.06245 0.06475 0.06962 0.07514 0.07747 0.08079 0.08650 0.09145 0.09439 0.09832 0.11145 0.12205 0.12580 0.13093 0.15540 0.16248 0.17415 0.19166 0.19859 0.22687 0.33440 0.40570 0.46990 0.48655 0.50217 0.50820 0.51989 0.52977 0.54205 0.54288 0.54962 0.55786 0.55862 0.56123 0.56387 0.65152 -3.34426180e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 1.84095 1.83382 3.39302 3.66463 1.81757 1.81467 3.51821 1.85827 1.84624 1.84130 3.12710 1.89299 3.32909 1.81716 1.85754 3.26013 1.86955 1.81767 3.21893 1.81677 1.86350 1.81287 1.74369 1.79484 2.82935 2.42404 1.87525 1.68725 1.80777 1.84783 1.80394 2.69145 2.78763 1.86286 2.06684 2.00752 1.85426 2.05286 1.93356 1.97654 2.03838 1.86651 2.12733 1.84723 1.85527 2.96513 3.02881 2.96825 3.00560 3.09999 3.17323 3.09441 3.07213 -1.05860 0.79123 -0.78229 1.08208 1.98111 -2.12206 2.47641 0.27077 -2.75884 -0.20556 0.85463 -1.03744 -1.40361 2.47672 3.01119 0.60833 1.45027 -2.62009 -2.58525 -0.37243 1.69505 -2.33408 -0.40932 1.84473 -2.61836 -0.53948 1.38057 -2.82374 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -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 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00025 -0.00021 0.00000 0.00001 -0.00031 0.00004 0.00001 -0.00001 -0.00023 0.00003 -0.00010 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00000 0.00014 -0.00023 -0.00009 0.00030 -0.00001 0.00004 0.00004 -0.00003 0.00022 -0.00010 0.00007 0.00002 0.00007 0.00005 0.00002 0.00012 -0.00014 -0.00011 0.00007 -0.00003 0.00000 -0.00007 -0.00001 -0.00007 0.00029 0.00025 0.00009 -0.00002 -0.00002 -0.00005 -0.00010 0.00089 0.00069 -0.00078 -0.00080 -0.00083 -0.00091 -0.00009 -0.00044 0.00043 0.00083 0.00013 -0.00012 0.00029 0.00010 0.00019 0.00001 -0.00043 -0.00028 -0.00030 -0.00014 0.00034 0.00028 0.00032 0.00026 -0.00027 -0.00027 -0.00021 -0.00021 0.00001 0.00000 -0.00018 -0.00008 0.00000 -0.00000 0.00022 0.00000 0.00001 0.00001 0.00002 0.00001 0.00004 0.00000 -0.00000 0.00011 -0.00000 0.00000 0.00007 0.00000 -0.00000 0.00005 -0.00003 0.00008 -0.00005 0.00013 0.00003 0.00001 0.00004 -0.00004 0.00003 0.00003 -0.00005 0.00002 -0.00002 -0.00007 -0.00000 0.00001 -0.00009 -0.00010 0.00001 -0.00002 0.00006 -0.00008 0.00001 -0.00003 -0.00034 -0.00001 0.00029 0.00011 0.00002 0.00022 0.00022 -0.00003 0.00006 -0.00000 0.00006 -0.00009 -0.00021 0.00030 0.00010 -0.00027 -0.00007 0.00000 -0.00003 0.00025 0.00028 0.00020 0.00023 -0.00008 -0.00020 -0.00012 -0.00025 -0.00010 0.00002 -0.00010 0.00002 0.00002 -0.00003 0.00002 -0.00003 0.00002 0.00002 -0.00043 -0.00029 0.00000 0.00000 -0.00008 0.00004 0.00002 0.00000 -0.00021 0.00003 -0.00006 0.00000 0.00001 0.00010 0.00001 0.00001 0.00009 0.00001 0.00000 0.00005 0.00011 -0.00016 -0.00014 0.00043 0.00002 0.00005 0.00008 -0.00007 0.00025 -0.00007 0.00003 0.00004 0.00005 -0.00002 0.00001 0.00014 -0.00023 -0.00020 0.00009 -0.00006 0.00006 -0.00015 0.00000 -0.00010 -0.00005 0.00024 0.00039 0.00009 -0.00001 0.00017 0.00012 0.00086 0.00075 -0.00078 -0.00074 -0.00092 -0.00111 0.00021 -0.00034 0.00016 0.00076 0.00013 -0.00015 0.00054 0.00038 0.00040 0.00024 -0.00051 -0.00048 -0.00042 -0.00039 0.00025 0.00030 0.00022 0.00028 -0.00026 -0.00030 -0.00019 -0.00023 1.84097 1.83383 3.39259 3.66434 1.81757 1.81467 3.51812 1.85831 1.84626 1.84130 3.12689 1.89303 3.32903 1.81717 1.85755 3.26023 1.86956 1.81768 3.21901 1.81678 1.86351 1.81292 1.74380 1.79468 2.82921 2.42447 1.87528 1.68731 1.80785 1.84776 1.80420 2.69138 2.78766 1.86290 2.06689 2.00750 1.85427 2.05300 1.93333 1.97634 2.03847 1.86646 2.12739 1.84708 1.85527 2.96503 3.02876 2.96848 3.00598 3.10008 3.17322 3.09458 3.07225 -1.05773 0.79198 -0.78308 1.08134 1.98019 -2.12317 2.47662 0.27043 -2.75868 -0.20480 0.85477 -1.03759 -1.40307 2.47710 3.01159 0.60856 1.44976 -2.62057 -2.58567 -0.37281 1.69530 -2.33378 -0.40910 1.84501 -2.61861 -0.53978 1.38038 -2.82397 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000005 0.000940 0.000326 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.634552e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 4 5 5 5 7 7 7 11 11 13 13 13 16 16 17 19 19 2 3 9 16 11 6 8 9 8 10 12 12 15 14 15 21 17 18 19 20 21 0.9742 0.9704 1.7955 1.9392 0.9618 0.9603 1.8618 0.9834 0.977 0.9744 1.6548 1.0017 1.7617 0.9616 0.983 1.7252 0.9893 0.9619 1.7034 0.9614 0.9861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 6 6 8 8 8 10 5 1 4 4 12 14 14 15 2 2 17 17 17 20 1 1 1 2 5 5 5 7 7 7 8 9 11 11 11 13 13 13 16 16 16 19 19 19 3 9 9 16 8 9 9 10 12 12 7 5 12 15 15 15 21 21 17 18 18 20 21 21 103.8698 99.9059 102.8365 162.1097 138.887 107.4441 96.6725 103.5774 105.8726 103.3583 154.2085 159.7193 106.7342 118.4213 115.0225 106.2411 117.6203 110.7847 113.2475 116.7906 106.9434 121.8871 105.8386 106.299 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 7 11 16 13 7 11 16 12 15 17 21 12 15 17 11 13 19 19 11 13 19 1 16 4 1 1 16 4 -1 -1 -1 -1 -2 -2 -2 169.8896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.5378 170.068 172.2081 177.6162 181.8126 177.2966 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 3 9 2 3 1 1 6 9 6 8 10 12 8 8 10 10 4 4 12 12 14 14 15 15 2 2 18 1 1 1 1 2 2 5 5 5 5 7 7 7 7 7 7 11 11 11 11 13 13 13 13 16 16 16 2 2 9 9 16 16 8 8 9 9 8 8 11 11 11 11 13 13 13 13 19 19 19 19 19 19 19 16 16 5 5 17 18 7 7 1 1 5 5 4 15 4 15 14 21 14 21 17 20 17 20 20 21 20 -60.6532 45.3342 -44.8221 61.9984 113.5094 -121.5848 141.8878 15.514 -158.0699 -11.7775 48.9669 -59.4407 -80.4207 141.9053 172.5285 34.8545 83.0945 -150.1199 -148.124 -21.3384 97.1195 -133.7331 -23.4523 105.6951 -150.0208 -30.9099 79.1009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0178640880 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:-1.648,.7074,-1.1711;-1.2207,1.1052,-.3945;-.9847,.0894,-1.5027;.6085,-2.2439,-1.5543;-3.1158,-1.1121,.2584;-3.5607,-1.7246,-.3281;-.5613,-1.5431,1.1959;-1.5166,-1.5711,.9828;-2.7498,-.4062,-.3164;-.4267,-.6309,1.5003;.5279,-1.3704,-1.1677;.1583,-1.5021,-.2444;2.7048,.2231,-1.2123;2.642,.687,-2.0489;1.952,-.4097,-1.202;-.2773,1.3026,1.2914;.6761,1.5467,1.1722;-.6519,1.9371,1.9041;2.2763,1.8227,.8763;2.8603,1.5124,1.5704;2.4964,1.2751,.084; 0.000000 0.971564 0.000000 0.965293 1.521677 0.000000 3.734729 3.988337 2.825771 0.000000 2.740175 2.989000 3.014438 4.293808 0.000000 3.206885 3.672630 3.362551 4.376719 0.957683 0.000000 3.442119 3.158718 3.182236 3.069629 2.754996 3.369297 0.000000 3.138134 3.024393 3.036075 3.377138 1.814557 2.433160 0.979225 0.000000 1.784540 2.151394 2.183739 4.023404 0.981173 1.547953 2.892965 2.136733 0.000000 3.227831 2.689726 3.138166 3.606043 3.000819 3.789646 0.971034 1.529635 2.957642 0.000000 3.008583 3.127903 2.128638 0.958570 3.921369 4.189003 2.608228 2.974060 3.521098 2.928574 0.000000 3.000490 2.953260 2.328603 1.571183 3.335300 3.726601 1.610546 2.077481 3.108564 2.035968 1.003253 0.000000 4.379777 4.105581 3.703235 3.255292 6.150139 6.620562 4.425559 5.085002 5.563354 4.230058 2.698076 3.224516 0.000000 4.378893 4.222784 3.715916 3.601318 6.458491 6.873933 5.075663 5.619925 5.767847 4.873401 3.078688 3.770518 0.958614 0.000000 3.769421 3.607300 2.993907 2.300732 5.320588 5.734400 3.653922 4.260692 4.784505 3.606891 1.718184 2.308219 0.983399 1.547834 0.000000 2.880480 1.941998 3.127173 4.632455 3.867152 4.750571 2.861406 3.144728 3.408545 1.950447 3.720279 3.227161 4.040600 4.478674 3.757482 0.000000 3.405456 2.499483 3.469459 4.669794 4.720468 5.559104 3.328478 3.816398 4.215043 2.462897 3.742597 3.401524 3.399059 3.870320 3.330548 0.991330 0.000000 3.458494 2.509809 3.889816 5.570352 4.251628 5.181885 3.552647 3.728790 3.849976 2.609242 4.665540 4.135230 4.890481 5.295113 4.683517 0.958270 1.565736 0.000000 4.564656 3.789311 4.392953 5.022591 6.170080 6.935835 4.413955 5.090775 5.626059 3.703518 4.175041 4.098364 2.665467 3.159130 3.067271 2.638904 1.650613 3.105479 0.000000 5.337444 4.547616 5.123715 5.379955 6.657517 7.437218 4.602556 5.386157 6.222049 3.924649 4.609558 4.436415 3.070879 3.718629 3.493694 3.156892 2.220423 3.553427 0.958679 0.000000 4.367337 3.751624 4.005156 4.316351 6.101307 6.771812 4.304416 5.001313 5.523579 3.766084 3.527061 3.645188 1.682378 2.217184 2.188252 3.025260 2.138179 3.696370 0.988017 1.548645 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:-1.2119,-.0177,1.7621;-.6977,-.7335,1.3533;-.8145,.783,1.398;-.2052,2.7359,-.5513;-3.3065,-.1815,.003;-3.9246,.5364,.1439;-1.1353,.0366,-1.6787;-2.0231,-.0181,-1.2694;-2.6818,-.1515,.7589;-.6823,-.7511,-1.3364;.0307,1.8646,-.229;-.3969,1.206,-.8534;2.6446,1.3571,.2066;2.7918,1.6324,1.113;1.7105,1.5902,.0063;.1851,-1.8437,.0268;1.1646,-1.6953,-.0084;.0505,-2.7878,.1207;2.7626,-1.2895,-.0877;3.1613,-1.442,-.9461;2.7933,-.311,.0458; 1.6667475 0.8154441 0.7136831 -19.13985 -19.13739 -19.13596 -19.13392 -19.12327 -19.12033 -19.11802 -1.04172 -1.03265 -1.02880 -1.01870 -1.01336 -1.00932 -1.00010 -0.55930 -0.55444 -0.55043 -0.54656 -0.54011 -0.53128 -0.52427 -0.44807 -0.44602 -0.40970 -0.40632 -0.39627 -0.39003 -0.36957 -0.34092 -0.33840 -0.33471 -0.32910 -0.32665 -0.31510 -0.31229 -0.00730 0.02470 0.02818 0.05001 0.05496 0.07959 0.09409 0.11147 0.11476 0.12001 0.12494 0.14150 0.14520 0.14920 0.16351 0.16855 0.18101 0.18366 0.18862 0.19456 0.20553 0.21482 0.22269 0.22995 0.23216 0.23696 0.24566 0.24794 0.25196 0.27133 0.28017 0.28536 0.29295 0.29894 0.31872 0.33366 0.34408 0.34724 0.38704 0.41779 0.43671 0.47436 0.49123 0.49739 0.50652 0.52334 0.54459 0.55296 0.55734 0.56480 0.57809 0.59215 0.61549 0.62250 0.63820 0.64234 0.89780 0.92139 0.93777 0.95829 0.96748 0.97578 0.99320 1.00068 1.00479 1.01625 1.02092 1.03718 1.04716 1.05179 1.06106 1.07988 1.08685 1.09694 1.10287 1.11456 1.12696 1.19352 1.21208 1.23288 1.25498 1.26551 1.28217 1.29035 1.30749 1.32169 1.33293 1.33661 1.37166 1.39087 1.40696 1.42133 1.42914 1.45117 1.46424 1.48354 1.51604 1.55551 1.56582 1.59701 1.60158 1.60810 1.61582 1.66879 1.69055 1.70834 1.71777 1.75253 1.76549 1.78973 1.81852 1.83837 2.00806 2.01245 2.02442 2.03160 2.04530 2.13043 2.18380 2.23824 2.27576 2.28610 2.31837 2.34579 2.37932 2.46871 2.50202 2.50675 2.51941 2.54998 2.58067 2.64264 2.67647 2.68172 2.68563 2.70502 2.75623 2.76550 2.79803 2.82669 3.07520 3.07915 3.09279 3.09866 3.11518 3.11673 3.12302 3.12844 3.14516 3.14885 3.16365 3.16913 3.19273 3.21535 3.28983 3.29524 3.30544 3.31963 3.32470 3.35830 3.36610 3.63239 3.66152 3.70037 3.71291 3.73333 3.74810 3.77721 3.88014 3.89344 3.90750 3.90894 3.91867 3.93816 3.94117 4.96427 4.98597 4.99503 5.00163 5.01024 5.03642 5.05292 5.35893 5.36903 5.39170 5.41276 5.41395 5.46036 5.48296 5.64460 5.65889 5.66208 5.67180 5.68341 5.68962 5.69120 49.86318 49.86669 49.88614 49.91285 49.91606 49.92294 49.97384 1-A. 0.8602 1.2727 -0.1193 1.5408 -47.8025 -34.9580 -53.7393 -6.3537 -0.9859 3.3597 -2.3025 10.5419 -8.2393 -6.3537 -0.9859 3.3597 -14.2063 -1.2017 -0.8808 -6.2091 21.3723 -0.6013 21.8555 2.6071 -2.3955 15.6100 -1141.7889 -340.6193 -354.4792 -109.0018 -30.9101 -10.5194 -7.8352 6.7470 10.9440 -290.6671 -230.0018 -115.1222 51.5744 1.5660 1.7092 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:-1.5094,.5945,-1.2126;-1.1001,1.0134,-.4341;-.8448,-.0484,-1.5071;.6528,-2.3261,-1.5812;-3.1259,-1.0684,.2451;-3.9021,-1.4552,-.1673;-.5675,-1.5502,1.2034;-1.5233,-1.6218,1.0141;-2.7319,-.4394,-.4;-.4594,-.6246,1.4878;.565,-1.4534,-1.1864;.1893,-1.589,-.2677;2.6345,.3408,-1.2712;2.5886,.7748,-2.128;1.936,-.3509,-1.2756;-.3019,1.2779,1.3134;.6481,1.5509,1.2715;-.745,1.8948,1.9035;2.298,1.835,.9573;2.9824,1.608,1.5931;2.506,1.3316,.1352; 0.000000 0.974191 0.000000 0.970413 1.531010 0.000000 3.652509 3.942217 2.726949 0.000000 2.739191 2.983149 3.051883 4.381378 0.000000 3.319473 3.743853 3.622303 4.848216 0.960280 0.000000 3.365043 3.088226 3.111052 3.137645 2.774181 3.606573 0.000000 3.141688 3.036588 3.048307 3.459336 1.861755 2.661238 0.976990 0.000000 1.795511 2.185115 2.222561 4.051131 0.983352 1.566930 2.913662 2.204214 0.000000 3.143375 2.605268 3.074078 3.681162 2.975225 3.909200 0.974375 1.533257 2.960193 0.000000 2.915053 3.069836 2.016022 0.961814 3.977477 4.581849 2.646277 3.038319 3.537844 2.981244 0.000000 2.923304 2.909079 2.231289 1.575874 3.394847 4.094846 1.654789 2.139433 3.142094 2.105418 1.001729 0.000000 4.152028 3.885919 3.508927 3.336953 6.121066 6.868130 4.466766 5.134354 5.492379 4.256305 2.740327 3.272580 0.000000 4.202848 4.066067 3.584911 3.696210 6.456405 7.137699 5.144410 5.703038 5.724388 4.931834 3.153886 3.847712 0.961602 0.000000 3.573303 3.433314 2.806799 2.375186 5.333962 6.044166 3.721762 4.338803 4.750225 3.667373 1.761678 2.366397 0.982966 1.555513 0.000000 2.881902 1.939236 3.163664 4.720064 3.823782 4.756420 2.842716 3.160679 3.433611 1.916977 3.802737 3.310631 4.022536 4.522340 3.790040 0.000000 3.426323 2.500781 3.536474 4.813348 4.707116 5.640078 3.331493 3.853178 4.263723 2.450665 3.882507 3.526757 3.446049 3.990551 3.429734 0.989325 0.000000 3.461947 2.523355 3.926609 5.649199 4.147232 5.047565 3.519964 3.709943 3.834377 2.569420 4.740753 4.210011 4.890309 5.349859 4.726345 0.961870 1.567993 0.000000 4.554429 3.762667 4.415558 5.144380 6.193156 7.108484 4.441935 5.153115 5.684603 3.732782 4.290963 4.203609 2.704075 3.275311 3.145597 2.682627 1.703383 3.187280 0.000000 5.392154 4.596754 5.196397 5.565979 6.803845 7.738155 4.767413 5.573928 6.388918 4.103840 4.789811 4.635166 3.151369 3.833561 3.627906 3.312745 2.357102 3.751368 0.961395 0.000000 4.299155 3.664562 3.978592 4.445101 6.122933 6.994362 4.346496 5.072493 5.555040 3.801246 3.642904 3.749537 1.725189 2.332201 2.268488 3.045517 2.188801 3.743408 0.986123 1.558480 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:-1.1112,.2037,1.6855;-.6007,-.5484,1.3352;-.7389,.9724,1.2248;-.2448,2.7667,-.7684;-3.3012,-.249,.1036;-4.1507,.1227,.3535;-1.1703,-.0939,-1.6659;-2.0707,-.1252,-1.288;-2.6695,-.0565,.8322;-.721,-.8517,-1.2496;-.0007,1.9131,-.3983;-.4336,1.2155,-.9721;2.6058,1.3504,.2335;2.7647,1.722,1.106;1.6939,1.6181,-.0174;.1713,-1.8499,.1224;1.1534,-1.7684,.0357;-.0185,-2.7756,.3019;2.7942,-1.3279,-.0877;3.3119,-1.5134,-.8763;2.8205,-.3501,.0371; 1.6438787 0.8200313 0.7076723 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.98D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 3.38417478e-01 5.00729787e-01 -4.69227057e-02 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 -0.003119352 0.000208199 0.000236015 0.002230985 0.001728313 0.002305097 0.003538901 -0.002413289 -0.001734684 0.000325045 -0.003179825 -0.001616077 0.001450204 -0.000525418 0.003437383 -0.003140883 -0.002028599 -0.001881460 0.000949011 -0.000695770 0.000194492 -0.001692652 -0.000430206 0.000855560 -0.000203760 0.001777250 -0.002532720 0.000034056 0.002777139 0.001675886 -0.000540047 0.003495682 -0.001055743 -0.000418382 -0.001489493 0.000678627 0.001332076 0.000864372 0.002199046 0.000629377 0.001065960 -0.003751550 -0.001440138 -0.001482546 -0.000991548 -0.002323919 -0.004005971 -0.002644710 0.000804696 0.001545117 0.000587944 -0.001365512 0.002413871 0.002459991 -0.001304702 0.001175460 -0.000300171 0.002979210 -0.000124719 0.002570619 0.001275787 -0.000675527 -0.000691997 0.004005971 0.001893395 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.322185143558 -535.322185385959 -0.000000242401 -535.322185383667 0.000000002293 -535.322185390524 -0.000000006857 -535.322185390592 -0.000000000068 -535.322185390604 -0.000000000012 -535.322185391 6 5.336104945974e+02 -2.035633350560e+03 5.821019246403e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4488.100S Mon Apr 24 12:01:14 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 -0.599498 0.339419 0.303411 0.290037 -0.650959 0.265168 -0.631066 0.367946 0.364009 0.320971 -0.749600 0.404728 -0.666512 0.262326 0.414326 -0.782716 0.455710 0.291366 -0.678945 0.265300 0.414578 -0.00000 -19.14003 -19.13902 -19.13491 -19.13230 -19.11888 -19.11462 -19.11412 -1.03726 -1.02977 -1.02513 -1.01224 -1.01166 -1.00298 -0.99498 -0.55877 -0.55392 -0.54835 -0.54339 -0.53847 -0.52588 -0.51832 -0.44558 -0.44192 -0.40614 -0.40290 -0.39144 -0.38392 -0.36350 -0.33911 -0.33747 -0.33278 -0.32775 -0.32159 -0.31049 -0.30876 -0.00466 0.02609 0.03004 0.04891 0.05504 0.08294 0.09638 0.11257 0.11610 0.12240 0.12519 0.14239 0.14359 0.14676 0.16959 0.17220 0.18588 0.18849 0.19072 0.19507 0.20539 0.21756 0.22238 0.22937 0.23148 0.23909 0.24368 0.25192 0.25411 0.26895 0.27839 0.28053 0.28689 0.29564 0.31438 0.31903 0.32814 0.35533 0.38772 0.41740 0.43392 0.48099 0.49486 0.50170 0.50753 0.52640 0.54426 0.55542 0.56015 0.57236 0.57966 0.58812 0.61241 0.61695 0.63095 0.64270 0.90942 0.92951 0.94331 0.95795 0.97176 0.98199 0.99126 1.00856 1.00988 1.01686 1.02638 1.03231 1.05091 1.05380 1.06388 1.06669 1.08071 1.08519 1.10169 1.11932 1.12086 1.19701 1.22385 1.24547 1.26342 1.28295 1.28745 1.29465 1.31892 1.32200 1.33012 1.35104 1.37258 1.38038 1.39133 1.41411 1.43427 1.44522 1.46617 1.47708 1.49220 1.55234 1.55498 1.59452 1.59968 1.60554 1.61608 1.67246 1.69475 1.70955 1.73144 1.75630 1.77855 1.79508 1.82519 1.84580 2.00961 2.01543 2.01980 2.03310 2.03891 2.15897 2.19880 2.24379 2.27682 2.29353 2.30868 2.32868 2.36342 2.43845 2.45807 2.48104 2.48931 2.50615 2.52234 2.63365 2.65670 2.67429 2.68929 2.70756 2.74043 2.76426 2.78107 2.80669 3.07265 3.08034 3.09442 3.10261 3.11488 3.11778 3.12202 3.13117 3.13813 3.15311 3.16215 3.16998 3.18765 3.20746 3.28864 3.29432 3.30931 3.31834 3.32028 3.35981 3.36998 3.65496 3.67827 3.69368 3.71107 3.73063 3.73444 3.77993 3.87538 3.89108 3.89902 3.91087 3.92267 3.93444 3.93957 4.96369 4.97426 4.98175 4.99665 5.00960 5.03391 5.05299 5.35574 5.37150 5.38323 5.40439 5.42036 5.44725 5.47968 5.63530 5.64787 5.65367 5.65660 5.66925 5.67749 5.69000 49.85992 49.86120 49.88494 49.90805 49.91371 49.91985 49.97382 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 -0.604051 0.337224 0.313080 0.294250 -0.664480 0.285217 -0.611643 0.343490 0.354141 0.324366 -0.745776 0.396236 -0.669734 0.266226 0.406710 -0.760679 0.441648 0.289141 -0.680726 0.271589 0.413772 -0.00000 2.43249872e-01 3.56811063e-01 1.75845355e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6183 0.9069 0.0045 1.0976 -42.2927 -34.7224 -53.4509 -4.0267 -2.0805 1.5743 1.1959 8.7663 -9.9622 -4.0267 -2.0805 1.5743 -29.0633 0.8613 -0.3271 -0.3047 10.6792 2.9094 18.0630 3.1784 -2.3311 17.2274 -974.1473 -351.2395 -345.4602 -76.3922 -62.5286 -6.6550 -16.6783 3.9955 0.5731 -295.1136 -224.8802 -113.3669 54.7320 4.2413 3.1983 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3221854 5.76E-9 8.01E-6 -0.1783444,-1.3034263,1.4817707,2.0695448,0.4342812,7.4399923 C01 [X(H14O7)] 0.3048303 -0.1227675 -0.2801684 -0.000004339 -0.000017409 0.000002715 -0.000004452 0.000022779 0.000012062 0.000004904 -0.000007052 -0.000007454 0.000001000 -0.000002026 -0.000002939 -0.000008358 -0.000011778 0.000000754 -0.000004619 -0.000001283 0.000002567 0.000012529 -0.000006009 0.000000018 0.000000029 0.000002360 -0.000010742 0.000012123 0.000021273 -0.000007529 0.000000128 0.000007159 0.000009438 0.000000732 -0.000000086 -0.000011756 -0.000006633 -0.000003817 0.000017784 0.000006397 0.000000020 -0.000012575 0.000002148 0.000000387 -0.000002668 -0.000004173 -0.000001404 0.000009486 -0.000006731 -0.000007975 0.000001489 -0.000002247 -0.000000523 -0.000015052 -0.000000156 0.000004022 0.000003988 0.000010007 0.000000685 0.000004732 0.000003863 0.000003199 0.000000673 -0.000012152 -0.000002522 0.000005008 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:-1.5094,.5945,-1.2126;-1.1001,1.0134,-.4341;-.8448,-.0484,-1.5071;.6528,-2.3261,-1.5812;-3.1259,-1.0684,.2451;-3.9021,-1.4552,-.1673;-.5675,-1.5502,1.2034;-1.5233,-1.6218,1.0141;-2.7319,-.4394,-.4;-.4594,-.6246,1.4878;.565,-1.4534,-1.1864;.1893,-1.589,-.2677;2.6345,.3408,-1.2712;2.5886,.7748,-2.128;1.936,-.3509,-1.2756;-.3019,1.2779,1.3134;.6481,1.5509,1.2715;-.745,1.8948,1.9035;2.298,1.835,.9573;2.9824,1.608,1.5931;2.506,1.3316,.1352; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF46 gas EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5094,.5945,-1.2126;-1.1001,1.0134,-.4341;-.8448,-.0484,-1.5071;.6528,-2.3261,-1.5812;-3.1259,-1.0684,.2451;-3.9021,-1.4552,-.1673;-.5675,-1.5502,1.2034;-1.5233,-1.6218,1.0141;-2.7319,-.4394,-.4;-.4594,-.6246,1.4878;.565,-1.4534,-1.1864;.1893,-1.589,-.2677;2.6345,.3408,-1.2712;2.5886,.7748,-2.128;1.936,-.3509,-1.2756;-.3019,1.2779,1.3134;.6481,1.5509,1.2715;-.745,1.8948,1.9035;2.298,1.835,.9573;2.9824,1.608,1.5931;2.506,1.3316,.1352; Optimization 7H2O-solo/ CONF46 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/CONF46/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 4 5 5 5 7 7 7 11 11 13 13 13 16 16 17 19 19 2 3 9 16 11 6 8 9 8 10 12 12 15 14 15 21 17 18 19 20 21 0.9742 0.9704 1.7955 1.9392 0.9618 0.9603 1.8618 0.9834 0.977 0.9744 1.6548 1.0017 1.7617 0.9616 0.983 1.7252 0.9893 0.9619 1.7034 0.9614 0.9861 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 6 6 8 8 8 10 5 1 4 4 12 14 14 15 2 2 17 17 17 20 1 1 1 2 5 5 5 7 7 7 8 9 11 11 11 13 13 13 16 16 16 19 19 19 3 9 9 16 8 9 9 10 12 12 7 5 12 15 15 15 21 21 17 18 18 20 21 21 103.8698 99.9059 102.8365 162.1097 138.887 107.4441 96.6725 103.5774 105.8726 103.3583 154.2085 159.7193 106.7342 118.4213 115.0225 106.2411 117.6203 110.7847 113.2475 116.7906 106.9434 121.8871 105.8386 106.299 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 7 11 16 13 7 11 16 13 12 15 17 21 12 15 17 21 11 13 19 19 11 13 19 19 1 16 4 1 1 16 4 1 -1 -1 -1 -1 -2 -2 -2 -2 169.8896 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.5378 170.068 172.2081 177.6162 181.8126 177.2966 176.0199 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 3 9 2 3 1 1 6 9 6 8 10 12 8 8 10 10 4 4 12 12 14 14 15 15 2 2 18 18 1 1 1 1 2 2 5 5 5 5 7 7 7 7 7 7 11 11 11 11 13 13 13 13 16 16 16 16 2 2 9 9 16 16 8 8 9 9 8 8 11 11 11 11 13 13 13 13 19 19 19 19 19 19 19 19 16 16 5 5 17 18 7 7 1 1 5 5 4 15 4 15 14 21 14 21 17 20 17 20 20 21 20 21 -60.6532 45.3342 -44.8221 61.9984 113.5094 -121.5848 141.8878 15.514 -158.0699 -11.7775 48.9669 -59.4407 -80.4207 141.9053 172.5285 34.8545 83.0945 -150.1199 -148.124 -21.3384 97.1195 -133.7331 -23.4523 105.6951 -150.0208 -30.9099 79.1009 -161.7881 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00043 0.00054 0.00065 0.00111 0.00148 0.00182 0.00251 0.00360 0.00437 0.00490 0.00736 0.00850 0.00960 0.00993 0.01083 0.01206 0.01534 0.01585 0.01772 0.01774 0.01882 0.01931 0.02013 0.02086 0.02278 0.02354 0.02483 0.02533 0.02629 0.02840 0.03652 0.04298 0.05680 0.06637 0.07072 0.07132 0.07543 0.08450 0.10014 0.11890 0.13599 0.19688 0.29621 0.41185 0.44025 0.45361 0.46085 0.47029 0.47991 0.49201 0.49867 0.50129 0.54093 0.54124 0.54154 0.54220 0.54576 Angle between quadratic step and forces= 75.18 degrees. 1 2 3 0.00073204 0.00000103 0.00000000 0.00000141 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 1.84095 1.83382 3.39302 3.66463 1.81757 1.81467 3.51821 1.85827 1.84624 1.84130 3.12710 1.89299 3.32909 1.81716 1.85754 3.26013 1.86955 1.81767 3.21893 1.81677 1.86350 1.81287 1.74369 1.79484 2.82935 2.42404 1.87525 1.68725 1.80777 1.84783 1.80394 2.69145 2.78763 1.86286 2.06684 2.00752 1.85426 2.05286 1.93356 1.97654 2.03838 1.86651 2.12733 1.84723 1.85527 2.96513 3.02881 2.96825 3.00560 3.09999 3.17323 3.09441 3.07213 -1.05860 0.79123 -0.78229 1.08208 1.98111 -2.12206 2.47641 0.27077 -2.75884 -0.20556 0.85463 -1.03744 -1.40361 2.47672 3.01119 0.60833 1.45027 -2.62009 -2.58525 -0.37243 1.69505 -2.33408 -0.40932 1.84473 -2.61836 -0.53948 1.38057 -2.82374 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00082 0.00004 0.00000 -0.00000 -0.00003 0.00007 0.00002 0.00001 -0.00030 0.00007 -0.00005 0.00000 0.00001 0.00021 -0.00001 0.00001 0.00025 0.00000 -0.00001 0.00013 0.00023 -0.00003 -0.00076 0.00083 0.00011 0.00003 0.00001 -0.00050 0.00030 0.00029 0.00003 0.00004 0.00005 0.00001 0.00003 0.00020 -0.00050 -0.00062 0.00044 -0.00008 0.00033 0.00018 0.00002 -0.00020 -0.00001 0.00043 0.00034 0.00016 0.00012 0.00033 0.00003 0.00234 0.00242 -0.00169 -0.00150 -0.00256 -0.00285 0.00075 -0.00031 0.00004 0.00117 -0.00003 -0.00019 0.00091 0.00063 0.00096 0.00068 -0.00125 -0.00133 -0.00106 -0.00113 0.00047 0.00105 0.00062 0.00119 -0.00125 -0.00076 -0.00133 -0.00084 0.00002 0.00003 -0.00082 0.00004 0.00000 -0.00000 -0.00003 0.00007 0.00002 0.00001 -0.00030 0.00007 -0.00005 0.00000 0.00001 0.00021 -0.00001 0.00001 0.00025 0.00000 -0.00001 0.00013 0.00023 -0.00003 -0.00076 0.00083 0.00011 0.00003 0.00001 -0.00050 0.00030 0.00029 0.00003 0.00004 0.00005 0.00001 0.00003 0.00020 -0.00050 -0.00062 0.00044 -0.00008 0.00033 0.00018 0.00002 -0.00020 -0.00001 0.00043 0.00034 0.00016 0.00012 0.00033 0.00003 0.00234 0.00242 -0.00169 -0.00150 -0.00256 -0.00285 0.00075 -0.00031 0.00004 0.00117 -0.00003 -0.00019 0.00091 0.00063 0.00096 0.00068 -0.00125 -0.00133 -0.00106 -0.00113 0.00047 0.00105 0.00062 0.00119 -0.00125 -0.00076 -0.00133 -0.00084 1.84097 1.83385 3.39221 3.66466 1.81757 1.81466 3.51817 1.85834 1.84626 1.84131 3.12679 1.89306 3.32904 1.81717 1.85755 3.26035 1.86954 1.81768 3.21918 1.81677 1.86349 1.81300 1.74392 1.79481 2.82858 2.42486 1.87536 1.68728 1.80778 1.84733 1.80425 2.69174 2.78766 1.86291 2.06689 2.00753 1.85428 2.05306 1.93306 1.97592 2.03882 1.86644 2.12766 1.84741 1.85528 2.96494 3.02879 2.96868 3.00594 3.10015 3.17335 3.09474 3.07216 -1.05625 0.79365 -0.78399 1.08058 1.97856 -2.12491 2.47716 0.27046 -2.75880 -0.20438 0.85460 -1.03763 -1.40270 2.47735 3.01215 0.60901 1.44902 -2.62141 -2.58631 -0.37356 1.69552 -2.33304 -0.40870 1.84592 -2.61961 -0.54023 1.37924 -2.82457 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000005 0.001940 0.000733 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.412819e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 384.6163698997 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) -0.0176239676 0.000000 0.974191 0.000000 0.970413 1.531010 0.000000 3.652509 3.942217 2.726949 0.000000 2.739191 2.983149 3.051883 4.381378 0.000000 3.319473 3.743853 3.622303 4.848216 0.960280 0.000000 3.365043 3.088226 3.111052 3.137645 2.774181 3.606573 0.000000 3.141688 3.036588 3.048307 3.459336 1.861755 2.661238 0.976990 0.000000 1.795511 2.185115 2.222561 4.051131 0.983352 1.566930 2.913662 2.204214 0.000000 3.143375 2.605268 3.074078 3.681162 2.975225 3.909200 0.974375 1.533257 2.960193 0.000000 2.915053 3.069836 2.016022 0.961814 3.977477 4.581849 2.646277 3.038319 3.537844 2.981244 0.000000 2.923304 2.909079 2.231289 1.575874 3.394847 4.094846 1.654789 2.139433 3.142094 2.105418 1.001729 0.000000 4.152028 3.885919 3.508927 3.336953 6.121066 6.868130 4.466766 5.134354 5.492379 4.256305 2.740327 3.272580 0.000000 4.202848 4.066067 3.584911 3.696210 6.456405 7.137699 5.144410 5.703038 5.724388 4.931834 3.153886 3.847712 0.961602 0.000000 3.573303 3.433314 2.806799 2.375186 5.333962 6.044166 3.721762 4.338803 4.750225 3.667373 1.761678 2.366397 0.982966 1.555513 0.000000 2.881902 1.939236 3.163664 4.720064 3.823782 4.756420 2.842716 3.160679 3.433611 1.916977 3.802737 3.310631 4.022536 4.522340 3.790040 0.000000 3.426323 2.500781 3.536474 4.813348 4.707116 5.640078 3.331493 3.853178 4.263723 2.450665 3.882507 3.526757 3.446049 3.990551 3.429734 0.989325 0.000000 3.461947 2.523355 3.926609 5.649199 4.147232 5.047565 3.519964 3.709943 3.834377 2.569420 4.740753 4.210011 4.890309 5.349859 4.726345 0.961870 1.567993 0.000000 4.554429 3.762667 4.415558 5.144380 6.193156 7.108484 4.441935 5.153115 5.684603 3.732782 4.290963 4.203609 2.704075 3.275311 3.145597 2.682627 1.703383 3.187280 0.000000 5.392154 4.596754 5.196397 5.565979 6.803845 7.738155 4.767413 5.573928 6.388918 4.103840 4.789811 4.635166 3.151369 3.833561 3.627906 3.312745 2.357102 3.751368 0.961395 0.000000 4.299155 3.664562 3.978592 4.445101 6.122933 6.994362 4.346496 5.072493 5.555040 3.801246 3.642904 3.749537 1.725189 2.332201 2.268488 3.045517 2.188801 3.743408 0.986123 1.558480 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:-1.1112,.2037,1.6855;-.6007,-.5484,1.3352;-.7389,.9724,1.2248;-.2448,2.7667,-.7684;-3.3012,-.249,.1036;-4.1507,.1227,.3535;-1.1703,-.0939,-1.6659;-2.0707,-.1252,-1.288;-2.6695,-.0565,.8322;-.721,-.8517,-1.2496;-.0007,1.9131,-.3983;-.4336,1.2155,-.9721;2.6058,1.3504,.2335;2.7647,1.722,1.106;1.6939,1.6181,-.0174;.1713,-1.8499,.1224;1.1534,-1.7684,.0357;-.0185,-2.7756,.3019;2.7942,-1.3279,-.0877;3.3119,-1.5134,-.8763;2.8205,-.3501,.0371; 1.6438787 0.8200313 0.7076723 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.98D-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 -535.322185390589 -535.322185391 1 5.336104956976e+02 -2.035633362776e+03 5.821019357558e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6399 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068014. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 3.10D+01 1.33D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.08D-14 1.52D-09 XBig12= 1.88D+00 2.79D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.44D-02 1.54D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 4.43D-05 8.75D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.45D-08 1.88D-05. 34 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 3.25D-11 4.88D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 1.98D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 352 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 67.645 0.357 61.774 0.404 0.677 55.209 74.325 -0.334 72.984 0.278 0.926 66.860 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1637.900S Mon Apr 24 12:04:40 2023 -19.14003 -19.13902 -19.13491 -19.13230 -19.11888 -19.11462 -19.11412 -1.03726 -1.02977 -1.02513 -1.01224 -1.01166 -1.00298 -0.99498 -0.55877 -0.55392 -0.54835 -0.54339 -0.53847 -0.52588 -0.51832 -0.44558 -0.44192 -0.40614 -0.40290 -0.39144 -0.38392 -0.36350 -0.33911 -0.33747 -0.33278 -0.32775 -0.32159 -0.31049 -0.30876 -0.00466 0.02609 0.03004 0.04891 0.05504 0.08294 0.09638 0.11257 0.11610 0.12240 0.12519 0.14239 0.14359 0.14676 0.16959 0.17220 0.18588 0.18849 0.19072 0.19507 0.20539 0.21756 0.22238 0.22937 0.23148 0.23909 0.24368 0.25192 0.25411 0.26895 0.27839 0.28053 0.28689 0.29564 0.31438 0.31903 0.32814 0.35533 0.38772 0.41740 0.43392 0.48099 0.49486 0.50170 0.50753 0.52640 0.54426 0.55542 0.56015 0.57236 0.57966 0.58812 0.61241 0.61695 0.63095 0.64270 0.90942 0.92951 0.94331 0.95795 0.97176 0.98199 0.99126 1.00856 1.00988 1.01686 1.02638 1.03231 1.05091 1.05380 1.06388 1.06669 1.08071 1.08519 1.10169 1.11932 1.12086 1.19701 1.22385 1.24547 1.26342 1.28295 1.28745 1.29465 1.31892 1.32200 1.33012 1.35104 1.37258 1.38038 1.39133 1.41411 1.43427 1.44522 1.46617 1.47708 1.49220 1.55234 1.55498 1.59452 1.59968 1.60554 1.61608 1.67246 1.69475 1.70955 1.73144 1.75630 1.77855 1.79508 1.82519 1.84580 2.00961 2.01543 2.01980 2.03310 2.03891 2.15897 2.19880 2.24379 2.27682 2.29353 2.30868 2.32868 2.36342 2.43845 2.45807 2.48104 2.48931 2.50615 2.52234 2.63365 2.65670 2.67429 2.68929 2.70756 2.74043 2.76426 2.78107 2.80669 3.07265 3.08034 3.09442 3.10261 3.11488 3.11778 3.12202 3.13117 3.13813 3.15311 3.16215 3.16998 3.18765 3.20746 3.28864 3.29432 3.30931 3.31834 3.32028 3.35981 3.36998 3.65496 3.67827 3.69368 3.71107 3.73063 3.73444 3.77993 3.87538 3.89108 3.89902 3.91087 3.92267 3.93444 3.93957 4.96369 4.97426 4.98175 4.99665 5.00960 5.03391 5.05299 5.35574 5.37150 5.38323 5.40439 5.42036 5.44725 5.47968 5.63530 5.64787 5.65367 5.65660 5.66925 5.67749 5.69000 49.85992 49.86120 49.88494 49.90805 49.91371 49.91985 49.97382 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 -0.604051 0.337224 0.313080 0.294250 -0.664480 0.285217 -0.611643 0.343490 0.354141 0.324365 -0.745776 0.396236 -0.669734 0.266226 0.406710 -0.760679 0.441648 0.289141 -0.680726 0.271589 0.413772 -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 0.046253 -0.025122 0.056213 -0.055291 0.003202 -0.029890 0.004635 0.00000 2.43249956e-01 3.56810977e-01 1.75843200e-03 6.76454311e+01 3.56998992e-01 6.17743522e+01 4.03621283e-01 6.77178584e-01 5.52087410e+01 0.0008 0.0010 0.0012 0.7266 3.3340 4.5306 32.4934 44.5150 52.6314 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 32.4929 44.5139 52.6312 78.5400 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0.582011e+00 -0.235069 -0.541267 20 0.535714e+00 -0.271067 -0.624154 21 0.420390e+00 -0.376348 -0.866573 22 0.405027e+00 -0.392516 -0.903802 23 0.373086e+00 -0.428191 -0.985945 24 0.327865e+00 -0.484304 -1.115152 25 0.311687e+00 -0.506281 -1.165754 26 0.290115e+00 -0.537429 -1.237476 27 0.266018e+00 -0.575088 -1.324190 28 0.259365e+00 -0.586089 -1.349520 0.234674e+07 6.370465 14.668538 1 0.689060e+01 0.838257 1.930158 2 0.517317e+01 0.713757 1.643485 3 0.445844e+01 0.649183 1.494799 4 0.316997e+01 0.501055 1.153722 5 0.311522e+01 0.493488 1.136298 6 0.243230e+01 0.386017 0.888837 7 0.192762e+01 0.285020 0.656284 8 0.178960e+01 0.252756 0.581993 9 0.175134e+01 0.243371 0.560382 10 0.162604e+01 0.211130 0.486145 11 0.158373e+01 0.199681 0.459783 12 0.150540e+01 0.177651 0.409057 13 0.147702e+01 0.169385 0.390024 14 0.144345e+01 0.159401 0.367035 15 0.137759e+01 0.139121 0.320337 16 0.134419e+01 0.128461 0.295792 17 0.131158e+01 0.117795 0.271234 18 0.129017e+01 0.110648 0.254776 19 0.126729e+01 0.102877 0.236882 20 0.123280e+01 0.090891 0.209285 21 0.115324e+01 0.061921 0.142579 22 0.114346e+01 0.058223 0.134063 23 0.112385e+01 0.050710 0.116764 24 0.109791e+01 0.040567 0.093408 25 0.108919e+01 0.037105 0.085438 26 0.107807e+01 0.032648 0.075174 27 0.106636e+01 0.027905 0.064253 28 0.106327e+01 0.026642 0.061347 0.100000e+01 0.000000 0.000000 0.556406e+08 7.745392 17.834424 0.888591e+06 5.948702 13.697392 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6183 0.9069 0.0045 1.0976 -42.2927 -34.7224 -53.4508 -4.0267 -2.0805 1.5743 1.1959 8.7663 -9.9622 -4.0267 -2.0805 1.5743 -29.0632 0.8613 -0.3271 -0.3047 10.6792 2.9094 18.0630 3.1784 -2.3311 17.2274 -974.1474 -351.2395 -345.4602 -76.3922 -62.5286 -6.6550 -16.6783 3.9955 0.5731 -295.1136 -224.8802 -113.3669 54.7320 4.2413 3.1983 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3221854 1.319E-9 8.008E-6 0.1760792 0.1930723 -535.1291131 -535.1281689 -535.1897279 -0.1783465,-1.3034247,1.4817712,2.069544,0.4342819,7.4399916 C01 [X(H14O7)] 0.3048303 -0.1227675 -0.2801684 -0.713842 -0.116664 0.0699544 -0.1033973 -0.7663986 0.0416533 0.0683069 0.0300256 -0.7541306 0.2993885 0.0403045 0.0773233 0.0714186 0.3493296 0.0899253 0.1272917 0.0853671 0.5180951 0.3562299 -0.0839837 -0.0110137 -0.1271401 0.4003539 -0.0175013 -0.0381768 -0.0014715 0.3117984 0.3086229 -0.022531 0.0149166 -0.0058155 0.1909243 -0.0204744 0.0150152 0.0380019 0.2993937 -0.8850154 -0.0574874 0.1139123 -0.073543 -0.7406167 0.0707666 0.1993689 0.1001594 -0.5683656 0.2509926 -0.0414462 -0.0604087 -0.0148685 0.3115343 0.0164584 -0.1236428 -0.0150173 0.2353681 -0.7933201 -0.0773328 0.0741002 -0.0985284 -0.6939741 0.0009527 0.0965326 0.0181166 -0.9090565 0.6287209 -0.0005079 0.1111784 0.02466 0.2817045 -0.0432044 0.1386988 -0.055118 0.3392854 0.5638125 0.2156916 -0.1820643 0.2300807 0.4888182 -0.1368543 -0.2240005 -0.1398818 0.3380584 0.2664257 0.1084541 0.0293335 0.086278 0.5955531 0.0230355 0.0203266 0.0187611 0.3145237 -0.9351736 -0.0345578 0.1774009 -0.0475093 -0.5869246 0.0323046 0.2013948 -0.023652 -0.9184819 0.4779569 -0.0361608 -0.3210514 -0.0432556 0.2193171 0.0211125 -0.3724404 0.017281 0.9037627 -0.7818215 -0.126202 0.1602401 -0.1351183 -0.8009141 -0.1348386 0.1235148 -0.1472221 -0.6445086 0.3263884 0.002118 -0.0902051 -0.0122811 0.2904232 -0.0010839 -0.046675 0.0250662 0.2015004 0.6293461 0.2806122 -0.0817439 0.3175176 0.56261 -0.034181 -0.0799604 -0.0456946 0.2243036 -0.9568177 -0.0760031 -0.0067391 -0.1178301 -0.6661626 0.0514073 -0.0535423 0.0455951 -0.6679349 0.989156 0.1260936 -0.0959312 0.0981352 0.2492597 -0.0338447 -0.1101808 -0.0424319 0.2690015 0.2856891 -0.0270366 -0.0099026 0.0064965 0.237287 -0.0650838 0.0163168 -0.0545169 0.2758781 -0.7916269 -0.1544575 0.1114569 -0.1756925 -0.6802899 -0.1758815 0.0877397 -0.1597127 -0.8099917 0.2233432 0.0548902 -0.0373583 0.0867037 0.3067232 0.0353223 0.0036134 0.0068532 0.2794851 0.2515447 0.0262065 -0.0433981 0.0336895 0.4514426 0.2800092 -0.0495012 0.2994918 0.7620157 65.9008244|3.811454|59.0360385|-1.9921194|2.5709433|59.6916614 -0.000004316 -0.000017416 0.000002736 -0.000004462 0.000022774 0.000012041 0.000004894 -0.000007041 -0.000007453 0.000001003 -0.000002035 -0.000002942 -0.000008346 -0.000011761 0.000000754 -0.000004632 -0.000001293 0.000002556 0.000012504 -0.000005964 0.000000001 0.000000060 0.000002358 -0.000010726 0.000012118 0.000021269 -0.000007524 0.000000124 0.000007119 0.000009439 0.000000727 -0.000000075 -0.000011750 -0.000006628 -0.000003821 0.000017790 0.000006408 0.000000015 -0.000012567 0.000002147 0.000000396 -0.000002680 -0.000004186 -0.000001411 0.000009489 -0.000006729 -0.000007996 0.000001478 -0.000002230 -0.000000518 -0.000015057 -0.000000169 0.000004040 0.000004002 0.000010001 0.000000686 0.000004719 0.000003868 0.000003195 0.000000680 -0.000012155 -0.000002520 0.000005014 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:-1.5094,.5945,-1.2126;-1.1001,1.0134,-.4341;-.8448,-.0484,-1.5071;.6528,-2.3261,-1.5812;-3.1259,-1.0684,.2451;-3.9021,-1.4552,-.1673;-.5675,-1.5502,1.2034;-1.5233,-1.6218,1.0141;-2.7319,-.4394,-.4;-.4594,-.6246,1.4878;.565,-1.4534,-1.1864;.1893,-1.589,-.2677;2.6345,.3408,-1.2712;2.5886,.7748,-2.128;1.936,-.3509,-1.2756;-.3019,1.2779,1.3134;.6481,1.5509,1.2715;-.745,1.8948,1.9035;2.298,1.835,.9573;2.9824,1.608,1.5931;2.506,1.3316,.1352; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=readoutput=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5094,.5945,-1.2126;-1.1001,1.0134,-.4341;-.8448,-.0484,-1.5071;.6528,-2.3261,-1.5812;-3.1259,-1.0684,.2451;-3.9021,-1.4552,-.1673;-.5675,-1.5502,1.2034;-1.5233,-1.6218,1.0141;-2.7319,-.4394,-.4;-.4594,-.6246,1.4878;.565,-1.4534,-1.1864;.1893,-1.589,-.2677;2.6345,.3408,-1.2712;2.5886,.7748,-2.128;1.936,-.3509,-1.2756;-.3019,1.2779,1.3134;.6481,1.5509,1.2715;-.745,1.8948,1.9035;2.298,1.835,.9573;2.9824,1.608,1.5931;2.506,1.3316,.1352; 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/ CONF46 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 35 384.6163698997 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) -0.0176239676 0.000000 0.974191 0.000000 0.970413 1.531010 0.000000 3.652509 3.942217 2.726949 0.000000 2.739191 2.983149 3.051883 4.381378 0.000000 3.319473 3.743853 3.622303 4.848216 0.960280 0.000000 3.365043 3.088226 3.111052 3.137645 2.774181 3.606573 0.000000 3.141688 3.036588 3.048307 3.459336 1.861755 2.661238 0.976990 0.000000 1.795511 2.185115 2.222561 4.051131 0.983352 1.566930 2.913662 2.204214 0.000000 3.143375 2.605268 3.074078 3.681162 2.975225 3.909200 0.974375 1.533257 2.960193 0.000000 2.915053 3.069836 2.016022 0.961814 3.977477 4.581849 2.646277 3.038319 3.537844 2.981244 0.000000 2.923304 2.909079 2.231289 1.575874 3.394847 4.094846 1.654789 2.139433 3.142094 2.105418 1.001729 0.000000 4.152028 3.885919 3.508927 3.336953 6.121066 6.868130 4.466766 5.134354 5.492379 4.256305 2.740327 3.272580 0.000000 4.202848 4.066067 3.584911 3.696210 6.456405 7.137699 5.144410 5.703038 5.724388 4.931834 3.153886 3.847712 0.961602 0.000000 3.573303 3.433314 2.806799 2.375186 5.333962 6.044166 3.721762 4.338803 4.750225 3.667373 1.761678 2.366397 0.982966 1.555513 0.000000 2.881902 1.939236 3.163664 4.720064 3.823782 4.756420 2.842716 3.160679 3.433611 1.916977 3.802737 3.310631 4.022536 4.522340 3.790040 0.000000 3.426323 2.500781 3.536474 4.813348 4.707116 5.640078 3.331493 3.853178 4.263723 2.450665 3.882507 3.526757 3.446049 3.990551 3.429734 0.989325 0.000000 3.461947 2.523355 3.926609 5.649199 4.147232 5.047565 3.519964 3.709943 3.834377 2.569420 4.740753 4.210011 4.890309 5.349859 4.726345 0.961870 1.567993 0.000000 4.554429 3.762667 4.415558 5.144380 6.193156 7.108484 4.441935 5.153115 5.684603 3.732782 4.290963 4.203609 2.704075 3.275311 3.145597 2.682627 1.703383 3.187280 0.000000 5.392154 4.596754 5.196397 5.565979 6.803845 7.738155 4.767413 5.573928 6.388918 4.103840 4.789811 4.635166 3.151369 3.833561 3.627906 3.312745 2.357102 3.751368 0.961395 0.000000 4.299155 3.664562 3.978592 4.445101 6.122933 6.994362 4.346496 5.072493 5.555040 3.801246 3.642904 3.749537 1.725189 2.332201 2.268488 3.045517 2.188801 3.743408 0.986123 1.558480 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:-1.1112,.2037,1.6855;-.6007,-.5484,1.3352;-.7389,.9724,1.2248;-.2448,2.7667,-.7684;-3.3012,-.249,.1036;-4.1507,.1227,.3535;-1.1703,-.0939,-1.6659;-2.0707,-.1252,-1.288;-2.6695,-.0565,.8322;-.721,-.8517,-1.2496;-.0007,1.9131,-.3983;-.4336,1.2155,-.9721;2.6058,1.3504,.2335;2.7647,1.722,1.106;1.6939,1.6181,-.0174;.1713,-1.8499,.1224;1.1534,-1.7684,.0357;-.0185,-2.7756,.3019;2.7942,-1.3279,-.0877;3.3119,-1.5134,-.8763;2.8205,-.3501,.0371; 1.6438787 0.8200313 0.7076723 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.98D-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 -535.322185390584 -535.322185391 1 5.336104942176e+02 -2.035633361776e+03 5.821019362361e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT24.900S Mon Apr 24 12:04:43 2023 -19.14003 -19.13902 -19.13491 -19.13230 -19.11888 -19.11462 -19.11412 -1.03726 -1.02977 -1.02513 -1.01224 -1.01166 -1.00298 -0.99498 -0.55877 -0.55392 -0.54835 -0.54339 -0.53847 -0.52588 -0.51832 -0.44558 -0.44192 -0.40614 -0.40290 -0.39144 -0.38392 -0.36350 -0.33911 -0.33747 -0.33278 -0.32775 -0.32159 -0.31049 -0.30876 -0.00466 0.02609 0.03004 0.04891 0.05504 0.08294 0.09638 0.11257 0.11610 0.12240 0.12519 0.14239 0.14359 0.14676 0.16959 0.17220 0.18588 0.18849 0.19072 0.19507 0.20539 0.21756 0.22238 0.22937 0.23148 0.23909 0.24368 0.25192 0.25411 0.26895 0.27839 0.28053 0.28689 0.29564 0.31438 0.31903 0.32814 0.35533 0.38772 0.41740 0.43392 0.48099 0.49486 0.50170 0.50753 0.52640 0.54426 0.55542 0.56015 0.57236 0.57966 0.58812 0.61241 0.61695 0.63095 0.64270 0.90942 0.92951 0.94331 0.95795 0.97176 0.98199 0.99126 1.00856 1.00988 1.01686 1.02638 1.03231 1.05091 1.05380 1.06388 1.06669 1.08071 1.08519 1.10169 1.11932 1.12086 1.19701 1.22385 1.24547 1.26342 1.28295 1.28745 1.29465 1.31892 1.32200 1.33012 1.35104 1.37258 1.38038 1.39133 1.41411 1.43427 1.44522 1.46617 1.47708 1.49220 1.55234 1.55498 1.59452 1.59968 1.60554 1.61608 1.67246 1.69475 1.70955 1.73144 1.75630 1.77855 1.79508 1.82519 1.84580 2.00961 2.01543 2.01980 2.03310 2.03891 2.15897 2.19880 2.24379 2.27682 2.29353 2.30868 2.32868 2.36342 2.43845 2.45807 2.48104 2.48931 2.50615 2.52234 2.63365 2.65670 2.67429 2.68929 2.70756 2.74043 2.76426 2.78107 2.80669 3.07265 3.08034 3.09442 3.10261 3.11488 3.11778 3.12202 3.13117 3.13813 3.15311 3.16215 3.16998 3.18765 3.20746 3.28864 3.29432 3.30931 3.31834 3.32028 3.35981 3.36998 3.65496 3.67827 3.69368 3.71107 3.73063 3.73444 3.77993 3.87538 3.89108 3.89902 3.91087 3.92267 3.93444 3.93957 4.96369 4.97426 4.98175 4.99665 5.00960 5.03391 5.05299 5.35574 5.37150 5.38323 5.40439 5.42036 5.44725 5.47968 5.63530 5.64787 5.65367 5.65660 5.66925 5.67749 5.69000 49.85992 49.86120 49.88494 49.90805 49.91371 49.91985 49.97382 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 -0.604051 0.337224 0.313080 0.294250 -0.664480 0.285217 -0.611643 0.343490 0.354141 0.324366 -0.745776 0.396236 -0.669734 0.266226 0.406710 -0.760679 0.441648 0.289141 -0.680726 0.271589 0.413772 -0.00000 0.6183 0.9069 0.0045 1.0976 -42.2927 -34.7224 -53.4509 -4.0267 -2.0805 1.5743 1.1959 8.7663 -9.9622 -4.0267 -2.0805 1.5743 -29.0633 0.8613 -0.3271 -0.3047 10.6792 2.9094 18.0630 3.1784 -2.3311 17.2274 -974.1473 -351.2395 -345.4602 -76.3921 -62.5286 -6.6550 -16.6783 3.9955 0.5731 -295.1136 -224.8802 -113.3669 54.7320 4.2413 3.1983 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF46 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3221854 RMSD=1.428e-09 Dipole=0.3048303,-0.1227675,-0.2801684 Quadrupole=-0.1783444,-1.3034263,1.4817707,2.0695443,0.434281,7.439992 PG=C01 [X(H14O7)] 0 -1.5093670671 0.594486168 -1.2125577998 0 -1.1001019533 1.0134346153 -0.4340765849 0 -0.8448003543 -0.048417215 -1.5070546847 0 0.6528490236 -2.3260925155 -1.5811584526 0 -3.1259453357 -1.0683513776 0.2451156932 0 -3.9021110803 -1.4551692567 -0.1672874086 0 -0.5674976624 -1.5502068727 1.203365555 0 -1.5233012907 -1.621816811 1.0141011557 0 -2.7319384938 -0.4393818509 -0.3999716748 0 -0.4593648366 -0.6245801411 1.4878458251 0 0.5649641099 -1.4534393984 -1.1863936748 0 0.1893169398 -1.5889602667 -0.2677077317 0 2.6344884185 0.3407930431 -1.2711857341 0 2.5885982327 0.774839852 -2.1280263392 0 1.9360424256 -0.350854395 -1.2756164044 0 -0.3019340669 1.2779389956 1.3133792997 0 0.6480794444 1.5508540246 1.2714866286 0 -0.745047465 1.8948477514 1.9035219124 0 2.297953587 1.8349709839 0.9573111134 0 2.9824357131 1.6080041624 1.5931180391 0 2.5059566229 1.3316304741 0.1352273477 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5094,.5945,-1.2126;-1.1001,1.0134,-.4341;-.8448,-.0484,-1.5071;.6528,-2.3261,-1.5812;-3.1259,-1.0684,.2451;-3.9021,-1.4552,-.1673;-.5675,-1.5502,1.2034;-1.5233,-1.6218,1.0141;-2.7319,-.4394,-.4;-.4594,-.6246,1.4878;.565,-1.4534,-1.1864;.1893,-1.589,-.2677;2.6345,.3408,-1.2712;2.5886,.7748,-2.128;1.936,-.3509,-1.2756;-.3019,1.2779,1.3134;.6481,1.5509,1.2715;-.745,1.8948,1.9035;2.298,1.835,.9573;2.9824,1.608,1.5931;2.506,1.3316,.1352; 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/ CONF46 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 35 384.6163698997 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) -0.0176239676 0.000000 0.974191 0.000000 0.970413 1.531010 0.000000 3.652509 3.942217 2.726949 0.000000 2.739191 2.983149 3.051883 4.381378 0.000000 3.319473 3.743853 3.622303 4.848216 0.960280 0.000000 3.365043 3.088226 3.111052 3.137645 2.774181 3.606573 0.000000 3.141688 3.036588 3.048307 3.459336 1.861755 2.661238 0.976990 0.000000 1.795511 2.185115 2.222561 4.051131 0.983352 1.566930 2.913662 2.204214 0.000000 3.143375 2.605268 3.074078 3.681162 2.975225 3.909200 0.974375 1.533257 2.960193 0.000000 2.915053 3.069836 2.016022 0.961814 3.977477 4.581849 2.646277 3.038319 3.537844 2.981244 0.000000 2.923304 2.909079 2.231289 1.575874 3.394847 4.094846 1.654789 2.139433 3.142094 2.105418 1.001729 0.000000 4.152028 3.885919 3.508927 3.336953 6.121066 6.868130 4.466766 5.134354 5.492379 4.256305 2.740327 3.272580 0.000000 4.202848 4.066067 3.584911 3.696210 6.456405 7.137699 5.144410 5.703038 5.724388 4.931834 3.153886 3.847712 0.961602 0.000000 3.573303 3.433314 2.806799 2.375186 5.333962 6.044166 3.721762 4.338803 4.750225 3.667373 1.761678 2.366397 0.982966 1.555513 0.000000 2.881902 1.939236 3.163664 4.720064 3.823782 4.756420 2.842716 3.160679 3.433611 1.916977 3.802737 3.310631 4.022536 4.522340 3.790040 0.000000 3.426323 2.500781 3.536474 4.813348 4.707116 5.640078 3.331493 3.853178 4.263723 2.450665 3.882507 3.526757 3.446049 3.990551 3.429734 0.989325 0.000000 3.461947 2.523355 3.926609 5.649199 4.147232 5.047565 3.519964 3.709943 3.834377 2.569420 4.740753 4.210011 4.890309 5.349859 4.726345 0.961870 1.567993 0.000000 4.554429 3.762667 4.415558 5.144380 6.193156 7.108484 4.441935 5.153115 5.684603 3.732782 4.290963 4.203609 2.704075 3.275311 3.145597 2.682627 1.703383 3.187280 0.000000 5.392154 4.596754 5.196397 5.565979 6.803845 7.738155 4.767413 5.573928 6.388918 4.103840 4.789811 4.635166 3.151369 3.833561 3.627906 3.312745 2.357102 3.751368 0.961395 0.000000 4.299155 3.664562 3.978592 4.445101 6.122933 6.994362 4.346496 5.072493 5.555040 3.801246 3.642904 3.749537 1.725189 2.332201 2.268488 3.045517 2.188801 3.743408 0.986123 1.558480 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:-1.1112,.2037,1.6855;-.6007,-.5484,1.3352;-.7389,.9724,1.2248;-.2448,2.7667,-.7684;-3.3012,-.249,.1036;-4.1507,.1227,.3535;-1.1703,-.0939,-1.6659;-2.0707,-.1252,-1.288;-2.6695,-.0565,.8322;-.721,-.8517,-1.2496;-.0007,1.9131,-.3983;-.4336,1.2155,-.9721;2.6058,1.3504,.2335;2.7647,1.722,1.106;1.6939,1.6181,-.0174;.1713,-1.8499,.1224;1.1534,-1.7684,.0357;-.0185,-2.7756,.3019;2.7942,-1.3279,-.0877;3.3119,-1.5134,-.8763;2.8205,-.3501,.0371; 1.6438787 0.8200313 0.7076723 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.98D-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 -535.322185390584 -535.322185391 1 5.336104942176e+02 -2.035633361776e+03 5.821019362361e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.4382 166.69 0.0529 0.000 34 36 0.16143 35 36 0.67600 -535.048838180 2 Singlet-A 7.5260 164.74 0.0109 0.000 33 36 -0.12739 34 36 0.65203 34 38 -0.13818 35 36 -0.16776 3 Singlet-A 7.7931 159.10 0.0392 0.000 31 36 -0.10524 32 36 0.21951 33 36 0.59597 33 38 -0.13948 34 38 -0.15310 4 Singlet-A 7.8287 158.37 0.0383 0.000 32 36 0.62650 32 37 -0.11622 33 36 -0.21436 5 Singlet-A 7.9173 156.60 0.0566 0.000 31 36 0.64775 31 38 0.14962 32 37 -0.13009 33 36 0.10914 6 Singlet-A 8.0789 153.47 0.0634 0.000 29 36 0.11332 29 37 -0.11934 30 36 0.64060 30 37 -0.15252 7 Singlet-A 8.0947 153.17 0.0723 0.000 29 36 0.63990 29 37 0.14641 30 36 -0.11073 30 37 -0.12935 8 Singlet-A 8.2756 149.82 0.0174 0.000 33 36 0.21292 33 38 0.17552 33 39 0.17385 34 36 0.18451 34 37 -0.14975 34 38 0.49177 34 39 0.28045 9 Singlet-A 8.3453 148.57 0.0071 0.000 35 37 0.69178 10 Singlet-A 8.4462 146.79 0.0057 0.000 33 37 -0.18965 34 37 0.64303 34 38 0.13820 11 Singlet-A 8.4644 146.48 0.0322 0.000 35 38 0.67521 12 Singlet-A 8.6882 142.70 0.0130 0.000 33 37 -0.27500 33 38 0.46808 33 39 0.12303 34 38 -0.35903 34 39 0.13991 13 Singlet-A 8.7291 142.03 0.0041 0.000 28 36 0.18860 31 36 0.13854 32 36 0.16151 32 37 0.55862 32 38 -0.11210 32 40 -0.18850 14 Singlet-A 8.7694 141.38 0.0048 0.000 28 36 -0.21388 32 37 0.16054 33 37 0.52354 33 38 0.25184 34 37 0.19264 15 Singlet-A 8.8178 140.61 0.0046 0.000 28 36 0.31258 29 37 0.13051 30 36 0.17735 30 37 0.23346 31 37 -0.22052 31 38 -0.11707 32 37 -0.14000 32 38 -0.27612 32 39 0.11833 32 40 -0.13477 33 37 0.21633 33 38 0.13370 16 Singlet-A 8.8425 140.21 0.0015 0.000 28 36 0.18327 31 36 0.14103 31 37 -0.33249 31 38 -0.20311 31 40 0.21290 32 36 -0.14797 32 38 0.40510 32 39 -0.14304 17 Singlet-A 8.9272 138.88 0.0035 0.000 28 36 0.45959 29 37 -0.20569 30 36 -0.13525 30 37 -0.25212 31 37 0.20036 31 38 0.13670 32 37 -0.14202 32 40 0.12824 33 37 0.14196 18 Singlet-A 8.9361 138.74 0.0149 0.000 29 36 0.19268 29 37 -0.31447 29 39 -0.12572 30 37 0.31202 31 37 0.16967 31 38 -0.14796 34 39 0.13246 35 39 0.33681 19 Singlet-A 8.9922 137.88 0.0035 0.000 30 37 -0.26129 31 37 -0.17181 32 38 -0.19990 35 39 0.54195 20 Singlet-A 9.0129 137.56 0.0099 0.000 28 36 0.11158 29 37 0.35882 31 37 0.41312 31 38 -0.19594 31 39 0.10044 32 38 0.17804 34 39 -0.15162 35 39 0.13830 PT1575.800S Mon Apr 24 12:08:10 2023 -19.14003 -19.13902 -19.13491 -19.13230 -19.11888 -19.11462 -19.11412 -1.03726 -1.02977 -1.02513 -1.01224 -1.01166 -1.00298 -0.99498 -0.55877 -0.55392 -0.54835 -0.54339 -0.53847 -0.52588 -0.51832 -0.44558 -0.44192 -0.40614 -0.40290 -0.39144 -0.38392 -0.36350 -0.33911 -0.33747 -0.33278 -0.32775 -0.32159 -0.31049 -0.30876 -0.00466 0.02609 0.03004 0.04891 0.05504 0.08294 0.09638 0.11257 0.11610 0.12240 0.12519 0.14239 0.14359 0.14676 0.16959 0.17220 0.18588 0.18849 0.19072 0.19507 0.20539 0.21756 0.22238 0.22937 0.23148 0.23909 0.24368 0.25192 0.25411 0.26895 0.27839 0.28053 0.28689 0.29564 0.31438 0.31903 0.32814 0.35533 0.38772 0.41740 0.43392 0.48099 0.49486 0.50170 0.50753 0.52640 0.54426 0.55542 0.56015 0.57236 0.57966 0.58812 0.61241 0.61695 0.63095 0.64270 0.90942 0.92951 0.94331 0.95795 0.97176 0.98199 0.99126 1.00856 1.00988 1.01686 1.02638 1.03231 1.05091 1.05380 1.06388 1.06669 1.08071 1.08519 1.10169 1.11932 1.12086 1.19701 1.22385 1.24547 1.26342 1.28295 1.28745 1.29465 1.31892 1.32200 1.33012 1.35104 1.37258 1.38038 1.39133 1.41411 1.43427 1.44522 1.46617 1.47708 1.49220 1.55234 1.55498 1.59452 1.59968 1.60554 1.61608 1.67246 1.69475 1.70955 1.73144 1.75630 1.77855 1.79508 1.82519 1.84580 2.00961 2.01543 2.01980 2.03310 2.03891 2.15897 2.19880 2.24379 2.27682 2.29353 2.30868 2.32868 2.36342 2.43845 2.45807 2.48104 2.48931 2.50615 2.52234 2.63365 2.65670 2.67429 2.68929 2.70756 2.74043 2.76426 2.78107 2.80669 3.07265 3.08034 3.09442 3.10261 3.11488 3.11778 3.12202 3.13117 3.13813 3.15311 3.16215 3.16998 3.18765 3.20746 3.28864 3.29432 3.30931 3.31834 3.32028 3.35981 3.36998 3.65496 3.67827 3.69368 3.71107 3.73063 3.73444 3.77993 3.87538 3.89108 3.89902 3.91087 3.92267 3.93444 3.93957 4.96369 4.97426 4.98175 4.99665 5.00960 5.03391 5.05299 5.35574 5.37150 5.38323 5.40439 5.42036 5.44725 5.47968 5.63530 5.64787 5.65367 5.65660 5.66925 5.67749 5.69000 49.85992 49.86120 49.88494 49.90805 49.91371 49.91985 49.97382 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 -0.604051 0.337224 0.313080 0.294250 -0.664480 0.285217 -0.611643 0.343490 0.354141 0.324366 -0.745776 0.396236 -0.669734 0.266226 0.406710 -0.760679 0.441648 0.289141 -0.680726 0.271589 0.413772 -0.00000 0.6183 0.9069 0.0045 1.0976 -42.2927 -34.7224 -53.4509 -4.0267 -2.0805 1.5743 1.1959 8.7663 -9.9622 -4.0267 -2.0805 1.5743 -29.0633 0.8613 -0.3271 -0.3047 10.6792 2.9094 18.0630 3.1784 -2.3311 17.2274 -974.1473 -351.2395 -345.4602 -76.3921 -62.5286 -6.6550 -16.6783 3.9955 0.5731 -295.1136 -224.8802 -113.3669 54.7320 4.2413 3.1983 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF46gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3221854 RMSD=1.428e-09 PG=C01 [X(H14O7)] 0 -1.5093670671 0.594486168 -1.2125577998 0 -1.1001019533 1.0134346153 -0.4340765849 0 -0.8448003543 -0.048417215 -1.5070546847 0 0.6528490236 -2.3260925155 -1.5811584526 0 -3.1259453357 -1.0683513776 0.2451156932 0 -3.9021110803 -1.4551692567 -0.1672874086 0 -0.5674976624 -1.5502068727 1.203365555 0 -1.5233012907 -1.621816811 1.0141011557 0 -2.7319384938 -0.4393818509 -0.3999716748 0 -0.4593648366 -0.6245801411 1.4878458251 0 0.5649641099 -1.4534393984 -1.1863936748 0 0.1893169398 -1.5889602667 -0.2677077317 0 2.6344884185 0.3407930431 -1.2711857341 0 2.5885982327 0.774839852 -2.1280263392 0 1.9360424256 -0.350854395 -1.2756164044 0 -0.3019340669 1.2779389956 1.3133792997 0 0.6480794444 1.5508540246 1.2714866286 0 -0.745047465 1.8948477514 1.9035219124 0 2.297953587 1.8349709839 0.9573111134 0 2.9824357131 1.6080041624 1.5931180391 0 2.5059566229 1.3316304741 0.1352273477 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5094,.5945,-1.2126;-1.1001,1.0134,-.4341;-.8448,-.0484,-1.5071;.6528,-2.3261,-1.5812;-3.1259,-1.0684,.2451;-3.9021,-1.4552,-.1673;-.5675,-1.5502,1.2034;-1.5233,-1.6218,1.0141;-2.7319,-.4394,-.4;-.4594,-.6246,1.4878;.565,-1.4534,-1.1864;.1893,-1.589,-.2677;2.6345,.3408,-1.2712;2.5886,.7748,-2.128;1.936,-.3509,-1.2756;-.3019,1.2779,1.3134;.6481,1.5509,1.2715;-.745,1.8948,1.9035;2.298,1.835,.9573;2.9824,1.608,1.5931;2.506,1.3316,.1352; 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/ CONF46 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 35 384.6163698997 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) -0.0176239676 0.000000 0.974191 0.000000 0.970413 1.531010 0.000000 3.652509 3.942217 2.726949 0.000000 2.739191 2.983149 3.051883 4.381378 0.000000 3.319473 3.743853 3.622303 4.848216 0.960280 0.000000 3.365043 3.088226 3.111052 3.137645 2.774181 3.606573 0.000000 3.141688 3.036588 3.048307 3.459336 1.861755 2.661238 0.976990 0.000000 1.795511 2.185115 2.222561 4.051131 0.983352 1.566930 2.913662 2.204214 0.000000 3.143375 2.605268 3.074078 3.681162 2.975225 3.909200 0.974375 1.533257 2.960193 0.000000 2.915053 3.069836 2.016022 0.961814 3.977477 4.581849 2.646277 3.038319 3.537844 2.981244 0.000000 2.923304 2.909079 2.231289 1.575874 3.394847 4.094846 1.654789 2.139433 3.142094 2.105418 1.001729 0.000000 4.152028 3.885919 3.508927 3.336953 6.121066 6.868130 4.466766 5.134354 5.492379 4.256305 2.740327 3.272580 0.000000 4.202848 4.066067 3.584911 3.696210 6.456405 7.137699 5.144410 5.703038 5.724388 4.931834 3.153886 3.847712 0.961602 0.000000 3.573303 3.433314 2.806799 2.375186 5.333962 6.044166 3.721762 4.338803 4.750225 3.667373 1.761678 2.366397 0.982966 1.555513 0.000000 2.881902 1.939236 3.163664 4.720064 3.823782 4.756420 2.842716 3.160679 3.433611 1.916977 3.802737 3.310631 4.022536 4.522340 3.790040 0.000000 3.426323 2.500781 3.536474 4.813348 4.707116 5.640078 3.331493 3.853178 4.263723 2.450665 3.882507 3.526757 3.446049 3.990551 3.429734 0.989325 0.000000 3.461947 2.523355 3.926609 5.649199 4.147232 5.047565 3.519964 3.709943 3.834377 2.569420 4.740753 4.210011 4.890309 5.349859 4.726345 0.961870 1.567993 0.000000 4.554429 3.762667 4.415558 5.144380 6.193156 7.108484 4.441935 5.153115 5.684603 3.732782 4.290963 4.203609 2.704075 3.275311 3.145597 2.682627 1.703383 3.187280 0.000000 5.392154 4.596754 5.196397 5.565979 6.803845 7.738155 4.767413 5.573928 6.388918 4.103840 4.789811 4.635166 3.151369 3.833561 3.627906 3.312745 2.357102 3.751368 0.961395 0.000000 4.299155 3.664562 3.978592 4.445101 6.122933 6.994362 4.346496 5.072493 5.555040 3.801246 3.642904 3.749537 1.725189 2.332201 2.268488 3.045517 2.188801 3.743408 0.986123 1.558480 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:-1.1112,.2037,1.6855;-.6007,-.5484,1.3352;-.7389,.9724,1.2248;-.2448,2.7667,-.7684;-3.3012,-.249,.1036;-4.1507,.1227,.3535;-1.1703,-.0939,-1.6659;-2.0707,-.1252,-1.288;-2.6695,-.0565,.8322;-.721,-.8517,-1.2496;-.0007,1.9131,-.3983;-.4336,1.2155,-.9721;2.6058,1.3504,.2335;2.7647,1.722,1.106;1.6939,1.6181,-.0174;.1713,-1.8499,.1224;1.1534,-1.7684,.0357;-.0185,-2.7756,.3019;2.7942,-1.3279,-.0877;3.3119,-1.5134,-.8763;2.8205,-.3501,.0371; 1.6438787 0.8200313 0.7076723 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 399 RedAO= T EigKep= 1.96D-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 -535.327896765121 -535.343953663417 -0.016056898296 -535.344058457655 -0.000104794237 -535.344117739849 -0.000059282195 -535.344131600625 -0.000013860776 -535.344131819181 -0.000000218556 -535.344131867284 -0.000000048102 -535.344131871662 -0.000000004378 -535.344131871696 -0.000000000034 -535.344131871729 -0.000000000033 -535.344131872 10 5.335499147429e+02 -2.035714331717e+03 5.822215391705e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223874 LenY= 11324028952 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT551.400S Mon Apr 24 12:09:19 2023 -19.13787 -19.13738 -19.13393 -19.13162 -19.11772 -19.11410 -19.11329 -1.03488 -1.02726 -1.02285 -1.00971 -1.00943 -1.00076 -0.99260 -0.55629 -0.55105 -0.54593 -0.54129 -0.53585 -0.52371 -0.51623 -0.44456 -0.44106 -0.40553 -0.40201 -0.39132 -0.38374 -0.36349 -0.33791 -0.33649 -0.33228 -0.32756 -0.32100 -0.31021 -0.30850 -0.00493 0.02529 0.02948 0.04832 0.05406 0.08201 0.09596 0.11224 0.11544 0.12231 0.12572 0.14143 0.14290 0.14589 0.16855 0.17049 0.18351 0.18455 0.18913 0.19123 0.20238 0.21385 0.21986 0.22719 0.22858 0.23681 0.24034 0.24650 0.25277 0.26761 0.27527 0.27693 0.28478 0.29247 0.30773 0.31097 0.32219 0.34618 0.37129 0.40581 0.41851 0.45790 0.47236 0.47629 0.48370 0.49709 0.51353 0.51517 0.52617 0.53665 0.54403 0.55238 0.56979 0.57429 0.58173 0.59048 0.59796 0.60596 0.61770 0.62889 0.64272 0.67359 0.68531 0.72082 0.72388 0.73898 0.75536 0.77370 0.77899 0.78895 0.80383 0.82085 0.82508 0.82985 0.83562 0.83979 0.84718 0.86411 0.86693 0.88376 0.88898 0.91167 0.91864 0.92955 0.93580 0.94233 0.95783 0.96092 0.97232 0.98625 1.00304 1.00774 1.01838 1.02547 1.03917 1.04919 1.05181 1.06887 1.07216 1.08257 1.09996 1.11022 1.11867 1.12478 1.13338 1.14550 1.15165 1.16249 1.18451 1.19344 1.20237 1.21066 1.22049 1.23336 1.24247 1.25740 1.27715 1.29134 1.29314 1.29858 1.32469 1.34190 1.35816 1.36381 1.37937 1.40053 1.42508 1.43534 1.46435 1.47113 1.50541 1.51376 1.52248 1.53320 1.55321 1.56327 1.57422 1.58004 1.58811 1.60790 1.62278 1.67118 1.70456 1.72681 1.76895 1.78379 1.81372 1.86163 1.88486 1.95001 1.97963 1.97996 2.02013 2.03520 2.10273 2.11239 2.17182 2.18828 2.20389 2.23266 2.31406 2.67643 2.68841 2.70421 2.71316 2.72713 2.73780 2.76485 2.79180 2.83087 2.84636 2.86475 2.88662 2.91013 2.93608 3.08911 3.10126 3.12727 3.13169 3.15828 3.16645 3.18396 3.22670 3.23048 3.25958 3.27917 3.28978 3.29696 3.32797 3.34422 3.35780 3.37132 3.39129 3.39368 3.41095 3.41981 3.43665 3.44192 3.45168 3.46603 3.47845 3.48609 3.49738 3.50686 3.52788 3.53246 3.54925 3.57282 3.59233 3.60382 3.76070 3.78623 3.79663 3.82534 3.85736 3.89235 3.95906 3.98993 4.00129 4.02032 4.02394 4.04796 4.11633 4.12805 4.13710 4.15346 4.18762 4.21683 4.23147 4.25739 4.26455 4.29191 4.30609 4.34367 4.35171 4.37278 4.39172 4.40237 4.61874 4.63115 4.63839 4.64566 4.64888 4.69784 4.73905 4.81227 4.82418 4.82952 4.84403 4.87869 4.88345 4.89729 5.02886 5.05026 5.07120 5.07651 5.09890 5.10966 5.12082 5.14795 5.15926 5.16838 5.18525 5.19300 5.23334 5.24101 5.24949 5.26424 5.28037 5.28247 5.29464 5.31157 5.31660 5.33315 5.34514 5.38472 5.38682 5.39064 5.40475 5.40977 5.44433 5.45825 5.46713 5.47829 5.48351 5.48664 5.49627 5.51619 5.56431 5.57267 5.57504 5.58296 5.58650 5.59897 5.60760 5.61836 5.65499 5.66893 5.71823 5.72727 5.75091 5.76725 5.77502 5.79412 5.81032 5.82956 5.86431 5.90702 6.91259 6.92719 6.95175 6.96207 6.97496 7.00042 7.01113 7.02734 7.02866 7.04396 7.07081 7.07535 7.08570 7.14814 14.34229 14.35844 14.36270 14.36821 14.37354 14.38952 14.39191 14.40167 14.40981 14.41321 14.41770 14.42455 14.42810 14.43423 14.44082 14.44902 14.45525 14.46266 14.47736 14.49417 14.51778 14.65047 14.65475 14.66248 14.67342 14.67400 14.69585 14.71151 15.03012 15.04670 15.05749 15.06172 15.08071 15.09336 15.10449 49.99215 50.00306 50.00873 50.01611 50.02574 50.04401 50.08145 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 -0.609998 0.326359 0.292855 0.247213 -0.650982 0.235352 -0.624066 0.331079 0.399220 0.313347 -0.732082 0.464807 -0.687516 0.232348 0.446696 -0.700493 0.474788 0.241496 -0.702476 0.232327 0.469725 -0.00000 0.6407 0.8210 -0.0182 1.0416 -41.9340 -34.7579 -52.6601 -3.8124 -1.9110 1.4607 1.1833 8.3594 -9.5428 -3.8124 -1.9110 1.4607 -27.3553 0.5105 -0.2806 -0.0427 9.7360 2.3404 17.1105 3.2584 -2.0969 16.4755 -970.8756 -352.7434 -338.0468 -72.3980 -58.4426 -7.2540 -16.8393 3.4497 0.6459 -292.1415 -223.7170 -113.4278 52.9292 4.3017 2.7466 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF46 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3441319 RMSD=1.396e-09 Dipole=0.3080611,-0.1047646,-0.2491085 Quadrupole=-0.1649926,-1.2084969,1.3734896,1.9991889,0.3573528,7.0914696 PG=C01 [X(H14O7)] 0 -1.5093670671 0.594486168 -1.2125577998 0 -1.1001019533 1.0134346153 -0.4340765849 0 -0.8448003543 -0.048417215 -1.5070546847 0 0.6528490236 -2.3260925155 -1.5811584526 0 -3.1259453357 -1.0683513776 0.2451156932 0 -3.9021110803 -1.4551692567 -0.1672874086 0 -0.5674976624 -1.5502068727 1.203365555 0 -1.5233012907 -1.621816811 1.0141011557 0 -2.7319384938 -0.4393818509 -0.3999716748 0 -0.4593648366 -0.6245801411 1.4878458251 0 0.5649641099 -1.4534393984 -1.1863936748 0 0.1893169398 -1.5889602667 -0.2677077317 0 2.6344884185 0.3407930431 -1.2711857341 0 2.5885982327 0.774839852 -2.1280263392 0 1.9360424256 -0.350854395 -1.2756164044 0 -0.3019340669 1.2779389956 1.3133792997 0 0.6480794444 1.5508540246 1.2714866286 0 -0.745047465 1.8948477514 1.9035219124 0 2.297953587 1.8349709839 0.9573111134 0 2.9824357131 1.6080041624 1.5931180391 0 2.5059566229 1.3316304741 0.1352273477