Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF32 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:-.8858,1.1487,-1.3767;-.3307,1.5062,-.6114;-1.1667,1.9061,-1.8929;3.4503,1.0556,-.5458;-.175,-2.3453,.1654;.0904,-1.9513,1.0017;-2.4318,-.491,.017;-3.3549,-.5245,-.2369;-1.0613,-1.9892,.0177;-1.9759,.1395,-.5925;2.7806,.5877,-.0456;2.3387,-.0195,-.6863;1.2924,-.8929,-1.718;.5966,-.2555,-1.9218;.8554,-1.5379,-1.1293;-.8641,-.0303,2.2561;-1.2519,.0947,3.1228;-1.6004,-.1507,1.6321;.5225,1.882,.6481;1.4177,1.5075,.4777;.1516,1.3451,1.3673; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071347/Gau-23810.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071347/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF32/ #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/ CONF32 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 12 13 13 16 16 16 19 19 2 3 10 19 11 6 9 15 8 10 18 12 20 13 14 15 17 18 21 20 21 1.0107 0.9586 1.6799 1.567 0.9579 0.9619 0.9665 1.8412 0.9579 0.9884 1.8481 0.9872 1.7255 1.7094 0.9653 0.9765 0.9577 0.9727 1.9271 0.9852 0.9711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 8 8 10 4 4 12 12 12 14 5 17 17 18 7 2 2 20 16 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 15 16 16 16 18 19 19 19 21 3 10 10 9 15 15 10 18 18 12 20 20 14 15 15 13 18 21 21 16 20 21 21 19 106.816 102.4347 122.3986 103.5874 106.1002 104.1275 107.6571 132.1895 102.3535 105.9291 116.7557 99.8493 103.373 104.329 103.9349 164.5903 106.8722 122.5224 101.0366 157.5222 105.3399 104.7558 105.3722 159.6365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 11 11 1 1 11 11 2 10 12 20 2 10 12 20 19 7 13 19 19 7 13 19 5 15 2 5 5 15 2 5 -1 -1 -1 -1 -2 -2 -2 -2 173.0467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.888 168.624 168.6783 181.1981 169.0732 181.4872 187.2336 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 2 2 3 3 3 3 10 10 6 6 9 8 10 4 4 20 20 4 4 12 12 12 14 17 21 17 18 2 20 1 1 1 1 1 1 1 1 5 5 5 7 7 11 11 11 11 11 11 11 11 13 13 16 16 16 16 19 19 7 7 7 7 19 19 19 19 9 15 15 18 18 13 13 13 13 19 19 19 19 15 15 18 18 21 21 21 21 8 18 8 18 20 21 20 21 15 13 13 16 16 14 15 14 15 2 21 2 21 5 5 7 7 19 19 16 16 140.0234 -2.5131 21.8111 -120.7254 -115.0722 135.1419 114.8806 5.0947 110.7954 -57.4808 51.4722 179.9118 -51.9473 -90.9709 162.0098 28.601 -78.4183 90.8446 -161.7332 -20.4989 86.9233 68.0072 -40.0119 -175.1305 55.7045 -147.9396 -29.5759 14.199 -96.6635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 245 A 238 A 364 245 394.6349446195 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.11D-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 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00304 0.00401 0.00487 0.00583 0.00934 0.01021 0.01297 0.01438 0.01942 0.02143 0.02358 0.02670 0.02962 0.03266 0.03562 0.03860 0.04756 0.05146 0.05295 0.06097 0.06404 0.06693 0.06940 0.07467 0.07945 0.08294 0.08758 0.09284 0.09628 0.10856 0.11780 0.12139 0.12642 0.13321 0.14511 0.16409 0.17750 0.17927 0.23079 0.44288 0.46718 0.48634 0.49837 0.51924 0.52444 0.53047 0.53576 0.54762 0.55520 0.55937 0.55999 0.56547 0.57705 0.68363 0.78015 5.34950 -9.93557925e-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 D29 1.90181 1.81742 3.28406 3.06213 1.81501 1.82841 1.83223 3.50968 1.81652 1.86680 3.51094 1.86748 3.35393 3.27948 1.83354 1.84952 1.81711 1.84637 3.63171 1.85576 1.83829 1.86980 1.80178 2.17026 1.79566 1.88563 1.82767 1.87551 2.28195 1.82102 1.87210 2.28870 1.75610 1.83731 1.84261 1.80995 2.84989 1.87014 2.17145 1.81745 2.67670 1.86963 1.85156 1.84746 2.76754 2.97540 2.93374 2.89698 2.88040 3.15546 2.92148 3.24886 3.29504 2.41429 -0.07074 0.30797 -2.17707 -1.85384 2.49024 2.09897 0.15986 1.96981 -0.96795 0.93702 3.08438 -0.94783 -1.89631 2.51665 0.50805 -1.36218 1.72415 -2.66224 -0.37464 1.52216 1.30294 -0.62476 -2.93758 1.01656 -2.57376 -0.43120 0.09680 -1.88594 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00003 -0.00004 0.00008 0.00001 0.00002 0.00000 0.00009 0.00000 0.00000 -0.00002 0.00001 0.00004 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00007 0.00011 0.00003 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00003 -0.00000 0.00002 -0.00001 0.00002 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 0.00000 0.00002 -0.00003 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00003 -0.00003 0.00001 0.00015 0.00025 0.00000 0.00002 0.00000 0.00006 0.00000 0.00000 -0.00007 0.00002 0.00021 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00005 -0.00001 0.00001 0.00004 0.00004 -0.00022 0.00002 -0.00006 -0.00014 0.00001 0.00004 -0.00015 0.00003 0.00054 0.00012 -0.00002 -0.00022 0.00000 0.00025 -0.00000 -0.00026 -0.00003 0.00032 -0.00001 -0.00008 -0.00008 0.00012 -0.00014 -0.00002 -0.00002 -0.00030 -0.00005 0.00007 -0.00001 -0.00015 -0.00026 -0.00019 -0.00026 -0.00019 -0.00014 0.00001 0.00005 0.00020 -0.00011 0.00003 -0.00003 0.00022 0.00009 -0.00100 -0.00094 -0.00019 -0.00012 0.00074 0.00058 0.00011 -0.00005 0.00001 0.00011 -0.00052 -0.00018 0.00108 0.00085 -0.00064 -0.00056 -0.00004 -0.00002 -0.00023 0.00001 -0.00002 -0.00001 -0.00002 0.00047 -0.00001 0.00001 0.00000 -0.00004 0.00025 0.00007 -0.00001 -0.00005 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00007 0.00003 0.00017 -0.00002 0.00029 0.00023 -0.00004 0.00010 0.00009 0.00007 -0.00002 -0.00004 0.00019 -0.00018 -0.00014 0.00015 -0.00002 -0.00009 -0.00009 0.00011 0.00017 0.00001 -0.00005 0.00010 -0.00004 0.00021 0.00001 0.00006 0.00011 -0.00004 0.00001 0.00010 0.00005 -0.00005 -0.00015 -0.00025 0.00009 0.00009 -0.00015 -0.00016 0.00039 0.00025 0.00044 0.00036 0.00049 -0.00000 0.00014 -0.00002 0.00013 0.00022 0.00027 0.00019 0.00025 -0.00029 -0.00038 -0.00052 -0.00033 -0.00010 -0.00029 0.00040 0.00023 -0.00008 -0.00002 -0.00008 0.00027 -0.00002 0.00001 -0.00002 0.00052 -0.00001 0.00001 -0.00007 -0.00003 0.00046 0.00006 0.00001 -0.00003 -0.00000 -0.00001 -0.00006 -0.00004 0.00001 0.00011 0.00007 -0.00005 0.00000 0.00023 0.00008 -0.00004 0.00014 -0.00006 0.00009 0.00052 0.00007 0.00017 -0.00040 -0.00014 0.00040 -0.00003 -0.00035 -0.00012 0.00043 0.00015 -0.00007 -0.00013 0.00022 -0.00018 0.00019 -0.00001 -0.00023 0.00006 0.00003 0.00000 -0.00005 -0.00021 -0.00025 -0.00040 -0.00044 -0.00005 0.00010 -0.00010 0.00004 0.00028 0.00028 0.00041 0.00058 0.00058 -0.00101 -0.00079 -0.00021 0.00001 0.00096 0.00085 0.00031 0.00020 -0.00028 -0.00027 -0.00104 -0.00051 0.00098 0.00056 -0.00025 -0.00033 1.90173 1.81741 3.28399 3.06240 1.81499 1.82842 1.83221 3.51021 1.81651 1.86681 3.51088 1.86745 3.35439 3.27954 1.83355 1.84949 1.81711 1.84636 3.63164 1.85571 1.83831 1.86991 1.80185 2.17021 1.79566 1.88586 1.82775 1.87547 2.28209 1.82096 1.87219 2.28921 1.75617 1.83749 1.84221 1.80980 2.85029 1.87012 2.17109 1.81733 2.67714 1.86978 1.85148 1.84733 2.76775 2.97522 2.93393 2.89697 2.88017 3.15552 2.92151 3.24886 3.29499 2.41408 -0.07099 0.30757 -2.17751 -1.85388 2.49034 2.09887 0.15991 1.97010 -0.96768 0.93743 3.08496 -0.94725 -1.89731 2.51586 0.50784 -1.36217 1.72511 -2.66139 -0.37433 1.52236 1.30266 -0.62503 -2.93862 1.01605 -2.57278 -0.43064 0.09656 -1.88627 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000025 0.001570 0.000407 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.928493e-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 12 13 13 16 16 16 19 19 2 3 10 19 11 6 9 15 8 10 18 12 20 13 14 15 17 18 21 20 21 1.0064 0.9617 1.7379 1.6204 0.9605 0.9676 0.9696 1.8572 0.9613 0.9879 1.8579 0.9882 1.7748 1.7354 0.9703 0.9787 0.9616 0.9771 1.9218 0.982 0.9728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 9 8 8 10 4 4 12 12 12 14 5 17 17 18 7 2 2 20 16 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 15 16 16 16 18 19 19 19 21 3 10 10 9 15 15 10 18 18 12 20 20 14 15 15 13 18 21 21 16 20 21 21 19 107.1318 103.2343 124.3469 102.8835 108.0387 104.7178 107.4587 130.7463 104.337 107.2636 131.1326 100.617 105.2703 105.5739 103.7022 163.2869 107.1512 124.4148 104.1322 153.3637 107.1218 106.0864 105.8519 158.5681 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 1 1 11 11 1 1 11 2 10 12 20 2 10 12 19 7 13 19 19 7 13 5 15 2 5 5 15 2 -1 -1 -1 -1 -2 -2 -2 170.478 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.0909 165.9848 165.0348 180.7946 167.3885 186.1458 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 2 2 3 3 3 3 10 10 6 6 9 8 10 4 4 20 20 4 4 12 12 12 14 17 21 17 18 2 1 1 1 1 1 1 1 1 5 5 5 7 7 11 11 11 11 11 11 11 11 13 13 16 16 16 16 19 7 7 7 7 19 19 19 19 9 15 15 18 18 13 13 13 13 19 19 19 19 15 15 18 18 21 21 21 8 18 8 18 20 21 20 21 15 13 13 16 16 14 15 14 15 2 21 2 21 5 5 7 7 19 19 16 138.3288 -4.0533 17.6454 -124.7367 -106.217 142.6804 120.2621 9.1596 112.8621 -55.4597 53.6875 176.722 -54.3064 -108.6503 144.1934 29.1091 -78.0472 98.7866 -152.5353 -21.465 87.2132 74.6532 -35.7959 -168.3111 58.2448 -147.4653 -24.7061 5.5465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0186019264 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:-.8857,1.1487,-1.3767;-.3307,1.5062,-.6114;-1.1667,1.9061,-1.8929;3.4503,1.0556,-.5458;-.175,-2.3454,.1654;.0904,-1.9513,1.0017;-2.4318,-.491,.017;-3.3549,-.5245,-.2369;-1.0613,-1.9892,.0177;-1.9759,.1395,-.5925;2.7806,.5877,-.0455;2.3387,-.0195,-.6863;1.2924,-.8929,-1.718;.5966,-.2555,-1.9218;.8554,-1.5379,-1.1293;-.8641,-.0303,2.2561;-1.2519,.0947,3.1228;-1.6005,-.1508,1.6321;.5225,1.882,.6481;1.4177,1.5075,.4777;.1516,1.3451,1.3673; 0.000000 1.010712 0.000000 0.958585 1.581455 0.000000 4.415906 3.808294 4.884096 0.000000 3.884839 3.932139 4.826436 5.021459 0.000000 4.027403 3.838395 4.983780 4.767083 0.961862 0.000000 2.649856 2.966202 3.315763 6.108033 2.924690 3.076291 0.000000 3.193038 3.661884 3.665784 6.993009 3.686296 3.929329 0.957911 0.000000 3.438262 3.625849 4.339832 5.471985 0.966550 1.515328 2.030465 2.733207 0.000000 1.679865 2.138849 2.338042 5.503152 3.161035 3.344018 0.988425 1.571292 2.395844 0.000000 3.940703 3.293035 4.553252 0.957917 4.169332 3.844576 5.323289 6.238432 4.626552 4.808798 0.000000 3.498331 3.075499 4.177473 1.552841 3.528932 3.411117 4.845045 5.733505 3.991845 4.318488 0.987233 0.000000 3.004806 3.100684 3.729833 3.134826 2.794675 3.156269 4.128148 4.891445 3.123195 3.607515 2.684079 1.709373 0.000000 2.113393 2.383398 2.789719 3.428709 3.052738 3.417446 3.603598 4.304098 3.084762 2.922464 3.000269 2.148746 0.965325 0.000000 3.211023 3.307733 4.066033 3.714851 1.841177 2.301596 3.635342 4.421470 2.278788 3.334346 3.065840 2.168367 0.976532 1.529541 0.000000 3.819475 3.296686 4.588624 5.257807 3.194595 2.484898 2.771907 3.558530 2.981053 3.062602 4.354789 4.349232 4.603099 4.431688 4.085416 0.000000 4.635807 4.096951 5.333392 6.040947 3.982474 3.238368 3.373572 4.011641 3.744445 3.785427 5.152009 5.235887 5.557204 5.384051 5.018623 0.957670 0.000000 3.354455 3.064441 4.104129 5.631032 2.999893 2.549162 1.848059 2.590502 2.505354 2.274623 4.749081 4.572590 4.488030 4.179499 3.947207 0.972685 1.550474 0.000000 2.573093 1.567037 3.051343 3.268041 4.311573 3.873680 3.841544 4.648489 4.229844 3.288957 2.693550 2.948639 3.727046 3.343489 3.868489 2.857521 3.530854 3.099534 0.000000 2.978833 2.059861 3.529525 2.320160 4.180769 3.741604 4.361794 5.236140 4.310908 3.812237 1.725493 2.129491 3.255554 3.088722 3.488982 3.276391 4.014927 3.632051 0.985191 0.000000 2.940124 2.042995 3.561086 3.824299 3.894957 3.317150 3.445084 4.285337 3.796051 3.133749 3.079228 3.295847 3.978586 3.684894 3.878132 1.927057 2.571976 2.318907 0.971103 1.555916 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:-.1234,-.283,1.9721;.2424,-.9666,1.3236;-.0424,-.6617,2.8491;3.5981,-.4443,-.3996;-.7816,1.8831,-1.1848;-.6955,1.1173,-1.7604;-2.3679,.2893,.6852;-3.1496,.4097,1.2256;-1.4674,1.6193,-.5569;-1.6102,.1019,1.2916;2.7159,-.3463,-.7598;2.3562,.4874,-.3724;1.4938,1.726,.4302;1.0685,1.2633,1.1629;.7563,1.9376,-.174;-1.4912,-1.2187,-1.4691;-2.0814,-1.8037,-1.945;-2.0096,-.8191,-.7495;.7374,-1.9148,.1784;1.5235,-1.4658,-.2101;.0474,-1.861,-.5028; 1.3493510 0.9979633 0.9084330 -19.15029 -19.14449 -19.13949 -19.12643 -19.11737 -19.11495 -19.11165 -1.04754 -1.03329 -1.02855 -1.02118 -1.01351 -1.00226 -0.99296 -0.57810 -0.55933 -0.55035 -0.53671 -0.53448 -0.52641 -0.52158 -0.45205 -0.42562 -0.42083 -0.41040 -0.39261 -0.38917 -0.36646 -0.35059 -0.34045 -0.33804 -0.32238 -0.31946 -0.31307 -0.30664 -0.01008 0.02608 0.03005 0.04608 0.06120 0.09124 0.09788 0.10336 0.11245 0.11502 0.13357 0.13777 0.15587 0.15653 0.16706 0.17358 0.18004 0.18548 0.19116 0.19721 0.20158 0.21418 0.22780 0.23454 0.24127 0.24511 0.24975 0.25591 0.25900 0.26357 0.26846 0.29253 0.29657 0.30009 0.30827 0.32679 0.36509 0.37677 0.39381 0.43465 0.44454 0.48270 0.50343 0.50945 0.51661 0.52216 0.54006 0.54177 0.55975 0.56888 0.57936 0.59213 0.62374 0.63239 0.65176 0.66226 0.90023 0.91355 0.94288 0.95869 0.97470 0.97594 0.99180 0.99475 1.00329 1.00820 1.01729 1.03221 1.04579 1.05076 1.05517 1.06599 1.08146 1.09201 1.09397 1.11300 1.15130 1.19830 1.21056 1.24633 1.26472 1.27661 1.28570 1.29684 1.31492 1.33190 1.35533 1.36819 1.38348 1.39668 1.40855 1.43908 1.44948 1.46381 1.49608 1.49999 1.51714 1.56691 1.58033 1.58790 1.61942 1.62342 1.62792 1.66614 1.69630 1.73832 1.76304 1.77265 1.77747 1.78838 1.80724 1.84014 2.01306 2.02523 2.02870 2.03565 2.06133 2.14697 2.17259 2.21157 2.29453 2.30399 2.32148 2.32889 2.40271 2.44798 2.45924 2.47271 2.50888 2.56524 2.57793 2.63430 2.65435 2.67061 2.70726 2.74154 2.76998 2.79392 2.81510 2.84444 3.04641 3.06767 3.08045 3.10129 3.10833 3.12189 3.13202 3.13621 3.14024 3.15104 3.16626 3.16938 3.18998 3.23663 3.28603 3.30433 3.30878 3.32044 3.34273 3.36319 3.39202 3.63757 3.67889 3.69093 3.70289 3.71375 3.75615 3.78450 3.88124 3.89246 3.90616 3.91325 3.92621 3.94626 3.96056 4.96866 4.97441 4.98902 4.99594 5.02057 5.03018 5.05187 5.35377 5.38331 5.39249 5.41143 5.41802 5.46879 5.50068 5.63700 5.65328 5.65803 5.67814 5.69087 5.70408 5.70911 49.87960 49.88327 49.89668 49.90942 49.91526 49.94861 49.96899 1-A. -3.4287 -2.3372 2.4409 4.8142 -34.1822 -57.5381 -40.4331 1.1549 0.5367 2.7725 9.8690 -13.4870 3.6180 1.1549 0.5367 2.7725 -11.0385 -14.3756 24.4986 -16.8553 -15.1074 11.4332 -16.9526 -14.6700 -2.8601 -14.6477 -556.7327 -609.1406 -320.5975 -24.2289 -11.9101 18.5394 37.7904 11.8169 -5.5711 -227.8407 -188.1603 -149.8591 22.5662 -0.4863 18.9948 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:-.8889,1.1268,-1.4353;-.3557,1.5092,-.6723;-1.1197,1.8589,-2.0146;3.6643,.9433,-.4735;-.1707,-2.2577,.2832;.015,-1.7843,1.1063;-2.4764,-.5238,-.0089;-3.4071,-.576,-.2439;-1.0807,-1.9912,.081;-2.0465,.1043,-.6386;2.8337,.6529,-.0885;2.4024,.0501,-.742;1.2618,-.8564,-1.6849;.5422,-.2358,-1.8813;.855,-1.4939,-1.0636;-.8764,-.076,2.2027;-1.2015,-.0353,3.1067;-1.6549,-.1758,1.6208;.5077,1.8718,.6501;1.4283,1.5723,.4855;.1657,1.3015,1.3601; 0.000000 1.006393 0.000000 0.961739 1.583664 0.000000 4.657383 4.064488 5.108911 0.000000 3.863192 3.890607 4.809160 5.052382 0.000000 3.968779 3.761323 4.929600 4.822149 0.967552 0.000000 2.697990 3.011762 3.397198 6.330674 2.899762 3.006634 0.000000 3.264931 3.720546 3.781026 7.236423 3.685190 3.872169 0.961260 0.000000 3.472437 3.653177 4.383713 5.606613 0.969576 1.514786 2.027202 2.742361 0.000000 1.737851 2.198578 2.414754 5.774520 3.154039 3.295666 0.987869 1.571528 2.417004 0.000000 3.987109 3.353550 4.560126 0.960462 4.199573 3.913124 5.439575 6.362552 4.726810 4.941716 0.000000 3.531696 3.120994 4.158967 1.569216 3.605254 3.532832 4.966884 5.864306 4.120217 4.450451 0.988228 0.000000 2.936094 3.039254 3.626743 3.237080 2.808762 3.194725 4.110203 4.894195 3.145378 3.600324 2.701411 1.735428 0.000000 2.025763 2.304944 2.677301 3.622172 3.046532 3.406079 3.563833 4.288755 3.092851 2.891599 3.042262 2.200018 0.970268 0.000000 3.169771 3.261458 4.005710 3.765687 1.857244 2.344870 3.626586 4.436206 2.303132 3.339728 3.078134 2.209445 0.978725 1.532713 0.000000 3.831693 3.324068 4.646380 5.368330 2.990368 2.216905 2.766177 3.555287 2.865489 3.078092 4.421032 4.408800 4.504856 4.326270 3.959355 0.000000 4.698755 4.169156 5.461051 6.119766 3.738149 2.922339 3.401649 4.047671 3.604819 3.842023 5.192833 5.273312 5.449860 5.287785 4.873169 0.961572 0.000000 3.409278 3.128168 4.200335 5.825163 2.885526 2.374905 1.857912 2.589837 2.448671 2.310127 4.874008 4.700569 4.460638 4.134624 3.904171 0.977057 1.559928 0.000000 2.618176 1.620410 3.122431 3.476949 4.200985 3.717253 3.883083 4.702806 4.215434 3.362879 2.727977 2.974360 3.669341 3.294175 3.792832 2.849589 3.548704 3.132387 0.000000 3.042668 2.127689 3.581252 2.512993 4.155382 3.694546 4.459295 5.341185 4.376929 3.936142 1.774822 2.184694 3.261430 3.107478 3.482823 3.313212 4.046121 3.721707 0.982025 0.000000 2.992854 2.108454 3.654006 3.966242 3.733786 3.099865 3.490935 4.343069 3.745852 3.212776 3.104451 3.314811 3.889712 3.607194 3.763472 1.921816 2.589761 2.359014 0.972783 1.559667 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:-.1124,-.0831,2.0126;.2664,-.8195,1.4406;.0351,-.3325,2.9297;3.7609,-.2868,-.5656;-.8448,1.6269,-1.3732;-.7786,.7645,-1.8069;-2.4202,.302,.6692;-3.2251,.4383,1.1767;-1.5543,1.4899,-.7268;-1.6779,.1988,1.3128;2.8093,-.3268,-.6895;2.4343,.5251,-.3575;1.406,1.7577,.302;.9653,1.3439,1.0609;.6848,1.8746,-.3494;-1.4497,-1.3017,-1.365;-1.9931,-1.8921,-1.8949;-2.0295,-.9119,-.682;.7862,-1.8589,.3114;1.6001,-1.4752,-.082;.1178,-1.8456,-.3952; 1.3914243 0.9690237 0.9145054 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.43D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 -1.34894385e+00 -9.19528349e-01 9.60338292e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 0.001454339 -0.003108515 -0.000823707 0.000013502 0.001559628 -0.000202544 -0.000908532 0.002268718 -0.002231795 0.003769612 0.001005325 -0.001290941 0.002357591 -0.001295946 -0.002945699 0.000554578 0.001241318 0.004374418 0.003402251 -0.002804255 0.002958951 -0.003092203 -0.000265399 -0.000626239 -0.004229976 0.001346357 0.000242615 -0.000610298 0.001520264 -0.002203573 -0.001270065 0.000776595 0.002565921 0.000498683 -0.001360099 -0.002125377 0.002998940 -0.000061801 -0.000019714 -0.003737408 0.002369958 -0.001212796 -0.001424224 -0.002415044 0.000580864 0.004800770 0.000600891 -0.002785456 -0.001328318 0.000112906 0.003599673 -0.003895152 -0.001203513 -0.001677759 -0.000117858 0.000685598 -0.000080404 0.001186526 0.000168702 0.001072599 -0.000422758 -0.001141688 0.002830961 0.004800770 0.002095994 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.323083773772 -535.323085208966 -0.000001435193 -535.323085213081 -0.000000004115 -535.323085226409 -0.000000013329 -535.323085227355 -0.000000000945 -535.323085227371 -0.000000000016 -535.323085227393 -0.000000000022 -535.323085227 7 5.336051681098e+02 -2.055553911994e+03 5.920606237134e+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) PT4720.800S Mon Apr 24 07:29:42 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 -0.754768 0.413027 0.298130 0.267693 -0.588599 0.281698 -0.747212 0.323383 0.323357 0.394653 -0.693715 0.405215 -0.655752 0.306589 0.378567 -0.680060 0.299036 0.363099 -0.678121 0.391375 0.352405 -0.00000 -19.15372 -19.14905 -19.14149 -19.11957 -19.11357 -19.11326 -19.10489 -1.04802 -1.03506 -1.02804 -1.01243 -1.00733 -0.99732 -0.98722 -0.57774 -0.56131 -0.55078 -0.53627 -0.52634 -0.52119 -0.51359 -0.44974 -0.42647 -0.42234 -0.40638 -0.38946 -0.38406 -0.36143 -0.35131 -0.34269 -0.33840 -0.31831 -0.31328 -0.30942 -0.30122 -0.01023 0.02436 0.03000 0.04675 0.06667 0.09217 0.09954 0.10398 0.11089 0.11634 0.13340 0.14082 0.15471 0.16105 0.16741 0.17668 0.17957 0.18640 0.19371 0.20154 0.20495 0.21703 0.23044 0.23388 0.23777 0.24611 0.25005 0.25332 0.25937 0.26353 0.27211 0.28784 0.28964 0.29703 0.29876 0.32925 0.36094 0.37590 0.39644 0.43279 0.44454 0.48312 0.49934 0.50928 0.51422 0.52515 0.54005 0.54381 0.56185 0.57125 0.57989 0.59351 0.63025 0.63332 0.64164 0.66921 0.90142 0.90326 0.94970 0.96281 0.96900 0.97977 0.98715 0.99120 1.00301 1.01005 1.02374 1.03554 1.04150 1.04522 1.05697 1.06553 1.07761 1.09055 1.09715 1.11434 1.15096 1.21002 1.21262 1.25354 1.25903 1.27919 1.29252 1.30072 1.32051 1.33800 1.36266 1.36725 1.37212 1.39219 1.41766 1.43766 1.45076 1.45493 1.48485 1.49148 1.51423 1.55606 1.57243 1.58714 1.61938 1.63059 1.63763 1.67320 1.70426 1.72978 1.77314 1.77797 1.79380 1.80425 1.81521 1.84653 2.00523 2.01772 2.02720 2.03974 2.07732 2.15485 2.19469 2.21021 2.27701 2.30260 2.30966 2.32235 2.38001 2.43458 2.45641 2.45891 2.47281 2.50664 2.57373 2.62860 2.63483 2.66720 2.69641 2.74499 2.75755 2.78998 2.81205 2.83383 3.04492 3.06864 3.07565 3.10198 3.10956 3.12563 3.12793 3.13279 3.13376 3.14770 3.16685 3.17261 3.18592 3.23884 3.28352 3.29896 3.30908 3.32373 3.33786 3.36657 3.39146 3.65926 3.67376 3.69274 3.69727 3.71050 3.76112 3.76906 3.87594 3.89600 3.90504 3.90659 3.92958 3.93779 3.95949 4.96515 4.97708 4.98360 4.99734 5.02145 5.03737 5.05484 5.35151 5.38357 5.39696 5.41105 5.42061 5.44195 5.50574 5.62158 5.63085 5.64194 5.66833 5.67927 5.68872 5.69951 49.87506 49.88079 49.89269 49.90647 49.91425 49.94714 49.96442 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 -0.743325 0.400907 0.300244 0.278286 -0.590918 0.295784 -0.730694 0.326408 0.310190 0.382267 -0.692032 0.391340 -0.654070 0.313355 0.372197 -0.682965 0.303141 0.355057 -0.654994 0.372833 0.346991 -0.00000 -1.35872677e+00 -8.48711779e-01 8.94688683e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4535 -2.1572 2.2741 4.6639 -32.0414 -57.0567 -39.9651 1.9165 -0.6638 5.1199 10.9797 -14.0357 3.0560 1.9165 -0.6638 5.1199 -5.5456 -12.9847 28.6141 -18.6038 -9.6349 6.2868 -13.1652 -14.6312 -5.4815 -14.3670 -528.0847 -559.0686 -321.0133 -11.3439 -39.6567 13.6656 39.7935 12.1368 13.5239 -226.5082 -190.3715 -152.3320 25.1115 1.0237 20.9568 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3230852 2.648E-9 1.659E-5 7.5736709,-9.4417159,1.8680451,2.0158733,-0.9316346,-5.2134086 C01 [X(H14O7)] -1.6391994 0.7943263 0.2213343 -0.000035519 0.000018368 0.000020543 -0.000001632 -0.000000257 -0.000005391 0.000016487 -0.000013771 0.000008639 -0.000011465 -0.000008894 0.000021151 0.000015796 0.000026701 0.000006626 -0.000015897 -0.000025575 -0.000007671 -0.000012251 0.000017226 0.000006743 0.000009683 0.000001133 -0.000004941 0.000005479 -0.000016694 0.000015178 0.000013392 0.000000662 -0.000016317 0.000003918 -0.000007276 -0.000049954 0.000012949 0.000013308 0.000024037 0.000011575 -0.000009110 0.000013593 0.000001921 -0.000023363 0.000003193 -0.000007863 0.000037541 -0.000038529 -0.000010190 0.000002341 0.000017387 0.000004674 0.000004348 -0.000012241 0.000017054 -0.000009155 0.000006765 0.000023944 -0.000016715 -0.000011411 -0.000021793 0.000009113 0.000009457 -0.000020262 0.000000071 -0.000006855 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:-.8889,1.1268,-1.4353;-.3557,1.5092,-.6723;-1.1197,1.8589,-2.0146;3.6643,.9433,-.4735;-.1707,-2.2577,.2832;.015,-1.7843,1.1063;-2.4764,-.5238,-.0089;-3.4071,-.576,-.2439;-1.0807,-1.9912,.081;-2.0465,.1043,-.6386;2.8337,.6529,-.0885;2.4024,.0501,-.742;1.2618,-.8564,-1.6849;.5422,-.2358,-1.8813;.855,-1.4939,-1.0636;-.8764,-.076,2.2027;-1.2015,-.0353,3.1067;-1.6549,-.1758,1.6208;.5077,1.8718,.6501;1.4283,1.5723,.4855;.1657,1.3015,1.3601; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF32 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:-.8889,1.1268,-1.4353;-.3557,1.5092,-.6723;-1.1197,1.8589,-2.0146;3.6643,.9433,-.4735;-.1707,-2.2577,.2832;.015,-1.7843,1.1063;-2.4764,-.5238,-.0089;-3.4071,-.576,-.2439;-1.0807,-1.9912,.081;-2.0465,.1043,-.6386;2.8337,.6529,-.0885;2.4024,.0501,-.742;1.2618,-.8564,-1.6849;.5422,-.2358,-1.8813;.855,-1.4939,-1.0636;-.8764,-.076,2.2027;-1.2015,-.0353,3.1067;-1.6549,-.1758,1.6208;.5077,1.8718,.6501;1.4283,1.5723,.4855;.1657,1.3015,1.3601; Optimization 7H2O-solo/ CONF32 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/CONF32/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 12 13 13 16 16 16 19 19 2 3 10 19 11 6 9 15 8 10 18 12 20 13 14 15 17 18 21 20 21 1.0064 0.9617 1.7379 1.6204 0.9605 0.9676 0.9696 1.8572 0.9613 0.9879 1.8579 0.9882 1.7748 1.7354 0.9703 0.9787 0.9616 0.9771 1.9218 0.982 0.9728 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 9 8 8 10 4 4 12 12 12 14 5 17 17 18 7 2 2 20 16 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 15 16 16 16 18 19 19 19 21 3 10 10 9 15 15 10 18 18 12 20 20 14 15 15 13 18 21 21 16 20 21 21 19 107.1318 103.2343 124.3469 102.8835 108.0387 104.7178 107.4587 130.7463 104.337 107.2636 131.1326 100.617 105.2703 105.5739 103.7022 163.2869 107.1512 124.4148 104.1322 153.3637 107.1218 106.0864 105.8519 158.5681 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 11 11 1 1 11 11 2 10 12 20 2 10 12 20 19 7 13 19 19 7 13 19 5 15 2 5 5 15 2 5 -1 -1 -1 -1 -2 -2 -2 -2 170.478 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.0909 165.9848 165.0348 180.7946 167.3885 186.1458 188.7919 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 2 2 3 3 3 3 10 10 6 6 9 8 10 4 4 20 20 4 4 12 12 12 14 17 21 17 18 2 20 1 1 1 1 1 1 1 1 5 5 5 7 7 11 11 11 11 11 11 11 11 13 13 16 16 16 16 19 19 7 7 7 7 19 19 19 19 9 15 15 18 18 13 13 13 13 19 19 19 19 15 15 18 18 21 21 21 21 8 18 8 18 20 21 20 21 15 13 13 16 16 14 15 14 15 2 21 2 21 5 5 7 7 19 19 16 16 138.3288 -4.0533 17.6454 -124.7367 -106.217 142.6804 120.2621 9.1596 112.8621 -55.4597 53.6875 176.722 -54.3064 -108.6503 144.1934 29.1091 -78.0472 98.7866 -152.5353 -21.465 87.2132 74.6532 -35.7959 -168.3111 58.2448 -147.4653 -24.7061 5.5465 -108.0566 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00064 0.00106 0.00132 0.00135 0.00337 0.00452 0.00496 0.00613 0.00687 0.00861 0.00922 0.00929 0.01001 0.01106 0.01187 0.01432 0.01469 0.01569 0.01738 0.01828 0.01891 0.02059 0.02172 0.02294 0.02390 0.02474 0.02972 0.03051 0.03371 0.03612 0.05097 0.06216 0.06596 0.07696 0.08393 0.08543 0.08976 0.10938 0.15809 0.32044 0.38716 0.43434 0.44998 0.46161 0.47452 0.48810 0.49370 0.49943 0.50507 0.51819 0.54082 0.54183 0.54302 0.54516 0.71544 2.39267 Angle between quadratic step and forces= 81.37 degrees. 1 2 3 0.00187275 0.00000551 0.00000000 0.00000355 0.00000081 0.00000081 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 D29 1.90181 1.81742 3.28406 3.06213 1.81501 1.82841 1.83223 3.50968 1.81652 1.86680 3.51094 1.86748 3.35393 3.27948 1.83354 1.84952 1.81711 1.84637 3.63171 1.85576 1.83829 1.86980 1.80178 2.17026 1.79566 1.88563 1.82767 1.87551 2.28195 1.82102 1.87210 2.28870 1.75610 1.83731 1.84261 1.80995 2.84989 1.87014 2.17145 1.81745 2.67670 1.86963 1.85156 1.84746 2.76754 2.97540 2.93374 2.89698 2.88040 3.15546 2.92148 3.24886 3.29504 2.41429 -0.07074 0.30797 -2.17707 -1.85384 2.49024 2.09897 0.15986 1.96981 -0.96795 0.93702 3.08438 -0.94783 -1.89631 2.51665 0.50805 -1.36218 1.72415 -2.66224 -0.37464 1.52216 1.30294 -0.62476 -2.93758 1.01656 -2.57376 -0.43120 0.09680 -1.88594 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00003 -0.00004 0.00008 0.00001 0.00002 0.00000 0.00009 0.00000 0.00000 -0.00002 0.00001 0.00004 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00007 0.00011 0.00003 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00003 -0.00000 0.00002 -0.00001 0.00002 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 0.00000 0.00002 -0.00003 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00112 -0.00041 -0.00007 -0.00010 -0.00001 0.00035 -0.00002 0.00008 -0.00011 -0.00012 0.00035 0.00027 -0.00004 -0.00009 -0.00003 -0.00003 -0.00133 -0.00012 0.00005 0.00002 -0.00030 0.00099 0.00014 0.00182 0.00042 -0.00005 0.00057 0.00080 0.00036 0.00258 0.00056 0.00042 -0.00111 -0.00024 0.00072 -0.00000 -0.00107 -0.00082 0.00050 0.00058 -0.00006 0.00009 0.00147 -0.00007 0.00064 -0.00040 -0.00023 0.00060 -0.00021 0.00071 0.00042 0.00209 0.00070 0.00192 0.00052 -0.00004 -0.00033 -0.00087 -0.00116 0.00219 0.00161 0.00267 0.00016 0.00170 -0.00449 -0.00395 -0.00038 0.00015 0.00442 0.00448 0.00127 0.00133 -0.00349 -0.00345 -0.00435 -0.00249 0.00192 0.00032 0.00103 0.00037 0.00000 -0.00004 -0.00112 -0.00041 -0.00007 -0.00010 -0.00001 0.00035 -0.00002 0.00008 -0.00011 -0.00012 0.00035 0.00027 -0.00004 -0.00009 -0.00003 -0.00003 -0.00133 -0.00012 0.00005 0.00002 -0.00030 0.00099 0.00014 0.00182 0.00042 -0.00005 0.00057 0.00080 0.00036 0.00258 0.00056 0.00042 -0.00111 -0.00024 0.00072 -0.00000 -0.00107 -0.00082 0.00050 0.00058 -0.00006 0.00009 0.00147 -0.00007 0.00064 -0.00040 -0.00023 0.00060 -0.00021 0.00071 0.00042 0.00209 0.00070 0.00192 0.00052 -0.00004 -0.00033 -0.00087 -0.00116 0.00219 0.00161 0.00267 0.00016 0.00170 -0.00449 -0.00395 -0.00038 0.00015 0.00443 0.00448 0.00127 0.00133 -0.00349 -0.00345 -0.00435 -0.00249 0.00192 0.00032 0.00103 0.00037 1.90181 1.81738 3.28294 3.06172 1.81494 1.82831 1.83223 3.51003 1.81650 1.86688 3.51083 1.86736 3.35428 3.27975 1.83350 1.84943 1.81708 1.84634 3.63038 1.85564 1.83834 1.86982 1.80148 2.17125 1.79580 1.88745 1.82809 1.87546 2.28252 1.82182 1.87246 2.29127 1.75665 1.83773 1.84150 1.80971 2.85062 1.87014 2.17038 1.81663 2.67720 1.87021 1.85149 1.84756 2.76900 2.97533 2.93438 2.89659 2.88017 3.15606 2.92128 3.24957 3.29546 2.41639 -0.07005 0.30989 -2.17655 -1.85387 2.48991 2.09810 0.15870 1.97201 -0.96634 0.93969 3.08454 -0.94612 -1.90079 2.51270 0.50767 -1.36203 1.72858 -2.65776 -0.37336 1.52349 1.29946 -0.62821 -2.94194 1.01407 -2.57184 -0.43088 0.09784 -1.88558 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000025 0.006584 0.001874 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.334417e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 394.5836232125 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) -0.0185882694 0.000000 1.006393 0.000000 0.961739 1.583664 0.000000 4.657383 4.064488 5.108911 0.000000 3.863192 3.890607 4.809160 5.052382 0.000000 3.968779 3.761323 4.929600 4.822149 0.967552 0.000000 2.697990 3.011762 3.397198 6.330674 2.899762 3.006634 0.000000 3.264931 3.720546 3.781026 7.236423 3.685190 3.872169 0.961260 0.000000 3.472437 3.653177 4.383713 5.606613 0.969576 1.514786 2.027202 2.742361 0.000000 1.737851 2.198578 2.414754 5.774520 3.154039 3.295666 0.987869 1.571528 2.417004 0.000000 3.987109 3.353550 4.560126 0.960462 4.199573 3.913124 5.439575 6.362552 4.726810 4.941716 0.000000 3.531696 3.120994 4.158967 1.569216 3.605254 3.532832 4.966884 5.864306 4.120217 4.450451 0.988228 0.000000 2.936094 3.039254 3.626743 3.237080 2.808762 3.194725 4.110203 4.894195 3.145378 3.600324 2.701411 1.735428 0.000000 2.025763 2.304944 2.677301 3.622172 3.046532 3.406079 3.563833 4.288755 3.092851 2.891599 3.042262 2.200018 0.970268 0.000000 3.169771 3.261458 4.005710 3.765687 1.857244 2.344870 3.626586 4.436206 2.303132 3.339728 3.078134 2.209445 0.978725 1.532713 0.000000 3.831693 3.324068 4.646380 5.368330 2.990368 2.216905 2.766177 3.555287 2.865489 3.078092 4.421032 4.408800 4.504856 4.326270 3.959355 0.000000 4.698755 4.169156 5.461051 6.119766 3.738149 2.922339 3.401649 4.047671 3.604819 3.842023 5.192833 5.273312 5.449860 5.287785 4.873169 0.961572 0.000000 3.409278 3.128168 4.200335 5.825163 2.885526 2.374905 1.857912 2.589837 2.448671 2.310127 4.874008 4.700569 4.460638 4.134624 3.904171 0.977057 1.559928 0.000000 2.618176 1.620410 3.122431 3.476949 4.200985 3.717253 3.883083 4.702806 4.215434 3.362879 2.727977 2.974360 3.669341 3.294175 3.792832 2.849589 3.548704 3.132387 0.000000 3.042668 2.127689 3.581252 2.512993 4.155382 3.694546 4.459295 5.341185 4.376929 3.936142 1.774822 2.184694 3.261430 3.107478 3.482823 3.313212 4.046121 3.721707 0.982025 0.000000 2.992854 2.108454 3.654006 3.966242 3.733786 3.099865 3.490935 4.343069 3.745852 3.212776 3.104451 3.314811 3.889712 3.607194 3.763472 1.921816 2.589761 2.359014 0.972783 1.559667 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:-.1124,-.0831,2.0126;.2664,-.8195,1.4406;.0351,-.3325,2.9297;3.7609,-.2868,-.5656;-.8448,1.6269,-1.3732;-.7786,.7645,-1.8069;-2.4202,.302,.6692;-3.2251,.4383,1.1767;-1.5543,1.4899,-.7268;-1.6779,.1988,1.3128;2.8093,-.3268,-.6895;2.4343,.5251,-.3575;1.406,1.7577,.302;.9653,1.3439,1.0609;.6848,1.8746,-.3494;-1.4497,-1.3017,-1.365;-1.9931,-1.8921,-1.8949;-2.0295,-.9119,-.682;.7862,-1.8589,.3114;1.6001,-1.4752,-.082;.1178,-1.8456,-.3952; 1.3914243 0.9690237 0.9145054 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.43D-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 -535.323085227399 -535.323085227 1 5.336051727606e+02 -2.055553914296e+03 5.920606213649e+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. 6378 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413067993. 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= 3.09D+01 1.30D+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= 1.60D+00 1.72D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.28D-02 1.80D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.30D-05 8.34D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.70D-08 2.32D-05. 37 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 4.46D-11 6.94D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 3.01D-14 2.78D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 355 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.470 -0.417 58.492 -0.648 1.571 59.890 74.863 -0.640 68.059 -0.907 2.465 71.977 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1715.100S Mon Apr 24 07:33:17 2023 -19.15372 -19.14905 -19.14149 -19.11957 -19.11357 -19.11326 -19.10489 -1.04802 -1.03506 -1.02804 -1.01243 -1.00733 -0.99732 -0.98722 -0.57774 -0.56131 -0.55078 -0.53627 -0.52634 -0.52119 -0.51359 -0.44974 -0.42647 -0.42234 -0.40638 -0.38946 -0.38406 -0.36143 -0.35131 -0.34269 -0.33840 -0.31831 -0.31328 -0.30942 -0.30122 -0.01023 0.02436 0.03000 0.04675 0.06667 0.09217 0.09954 0.10398 0.11089 0.11634 0.13340 0.14082 0.15471 0.16105 0.16741 0.17668 0.17957 0.18640 0.19371 0.20154 0.20495 0.21703 0.23044 0.23388 0.23777 0.24611 0.25005 0.25332 0.25937 0.26353 0.27211 0.28784 0.28964 0.29703 0.29876 0.32925 0.36094 0.37590 0.39644 0.43279 0.44454 0.48312 0.49934 0.50928 0.51422 0.52515 0.54005 0.54381 0.56185 0.57125 0.57989 0.59351 0.63025 0.63332 0.64164 0.66921 0.90142 0.90326 0.94970 0.96281 0.96900 0.97977 0.98715 0.99120 1.00301 1.01005 1.02374 1.03554 1.04150 1.04522 1.05697 1.06553 1.07761 1.09055 1.09715 1.11434 1.15096 1.21002 1.21262 1.25354 1.25903 1.27919 1.29252 1.30072 1.32051 1.33800 1.36266 1.36725 1.37212 1.39219 1.41766 1.43766 1.45076 1.45493 1.48485 1.49148 1.51423 1.55606 1.57243 1.58714 1.61938 1.63059 1.63763 1.67320 1.70426 1.72978 1.77314 1.77797 1.79380 1.80425 1.81521 1.84653 2.00523 2.01772 2.02720 2.03974 2.07732 2.15485 2.19469 2.21021 2.27701 2.30260 2.30966 2.32235 2.38001 2.43458 2.45641 2.45891 2.47281 2.50664 2.57373 2.62860 2.63483 2.66720 2.69641 2.74499 2.75755 2.78998 2.81205 2.83383 3.04492 3.06864 3.07565 3.10198 3.10956 3.12563 3.12793 3.13279 3.13376 3.14770 3.16685 3.17261 3.18592 3.23884 3.28352 3.29896 3.30908 3.32373 3.33786 3.36657 3.39146 3.65926 3.67376 3.69274 3.69727 3.71050 3.76112 3.76906 3.87594 3.89600 3.90504 3.90659 3.92958 3.93779 3.95949 4.96515 4.97708 4.98360 4.99734 5.02145 5.03737 5.05484 5.35151 5.38357 5.39696 5.41105 5.42061 5.44195 5.50574 5.62158 5.63085 5.64194 5.66833 5.67927 5.68872 5.69951 49.87506 49.88079 49.89269 49.90647 49.91425 49.94714 49.96442 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 -0.743325 0.400907 0.300244 0.278286 -0.590918 0.295784 -0.730694 0.326408 0.310190 0.382267 -0.692032 0.391340 -0.654070 0.313355 0.372197 -0.682965 0.303141 0.355057 -0.654994 0.372833 0.346991 -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 -0.042174 0.015056 -0.022019 -0.022406 0.031481 -0.024768 0.064830 0.00000 -1.35872681e+00 -8.48711708e-01 8.94688799e-01 6.54702533e+01 -4.16873179e-01 5.84921137e+01 -6.48475047e-01 1.57069179e+00 5.98901510e+01 -4.1160 -0.9389 -0.0009 0.0005 0.0009 2.2872 52.1712 63.1421 68.2443 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 52.1709 63.1419 68.2442 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0.120259e+01 0.080117 0.184477 21 0.114498e+01 0.058798 0.135388 22 0.112465e+01 0.051016 0.117468 23 0.110368e+01 0.042845 0.098653 24 0.109154e+01 0.038040 0.087591 25 0.108798e+01 0.036619 0.084319 26 0.107032e+01 0.029515 0.067960 27 0.106027e+01 0.025418 0.058526 0.100000e+01 0.000000 0.000000 0.556406e+08 7.745392 17.834424 0.781588e+06 5.892978 13.569083 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4535 -2.1572 2.2741 4.6639 -32.0414 -57.0567 -39.9651 1.9165 -0.6638 5.1199 10.9797 -14.0357 3.0560 1.9165 -0.6638 5.1199 -5.5456 -12.9847 28.6141 -18.6038 -9.6349 6.2868 -13.1652 -14.6312 -5.4815 -14.3670 -528.0846 -559.0686 -321.0133 -11.3439 -39.6567 13.6656 39.7935 12.1368 13.5239 -226.5082 -190.3715 -152.3319 25.1115 1.0237 20.9568 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3230852 1.48E-9 1.658E-5 0.1765982 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AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.8889,1.1268,-1.4353;-.3557,1.5092,-.6723;-1.1197,1.8589,-2.0146;3.6643,.9433,-.4735;-.1707,-2.2577,.2832;.015,-1.7843,1.1063;-2.4764,-.5238,-.0089;-3.4071,-.576,-.2439;-1.0807,-1.9912,.081;-2.0465,.1043,-.6386;2.8337,.6529,-.0885;2.4024,.0501,-.742;1.2618,-.8564,-1.6849;.5422,-.2358,-1.8813;.855,-1.4939,-1.0636;-.8764,-.076,2.2027;-1.2015,-.0353,3.1067;-1.6549,-.1758,1.6208;.5077,1.8718,.6501;1.4283,1.5723,.4855;.1657,1.3015,1.3601; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.8889,1.1268,-1.4353;-.3557,1.5092,-.6723;-1.1197,1.8589,-2.0146;3.6643,.9433,-.4735;-.1707,-2.2577,.2832;.015,-1.7843,1.1063;-2.4764,-.5238,-.0089;-3.4071,-.576,-.2439;-1.0807,-1.9912,.081;-2.0465,.1043,-.6386;2.8337,.6529,-.0885;2.4024,.0501,-.742;1.2618,-.8564,-1.6849;.5422,-.2358,-1.8813;.855,-1.4939,-1.0636;-.8764,-.076,2.2027;-1.2015,-.0353,3.1067;-1.6549,-.1758,1.6208;.5077,1.8718,.6501;1.4283,1.5723,.4855;.1657,1.3015,1.3601; 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/ CONF32 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 35 394.5836232125 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) -0.0185882694 0.000000 1.006393 0.000000 0.961739 1.583664 0.000000 4.657383 4.064488 5.108911 0.000000 3.863192 3.890607 4.809160 5.052382 0.000000 3.968779 3.761323 4.929600 4.822149 0.967552 0.000000 2.697990 3.011762 3.397198 6.330674 2.899762 3.006634 0.000000 3.264931 3.720546 3.781026 7.236423 3.685190 3.872169 0.961260 0.000000 3.472437 3.653177 4.383713 5.606613 0.969576 1.514786 2.027202 2.742361 0.000000 1.737851 2.198578 2.414754 5.774520 3.154039 3.295666 0.987869 1.571528 2.417004 0.000000 3.987109 3.353550 4.560126 0.960462 4.199573 3.913124 5.439575 6.362552 4.726810 4.941716 0.000000 3.531696 3.120994 4.158967 1.569216 3.605254 3.532832 4.966884 5.864306 4.120217 4.450451 0.988228 0.000000 2.936094 3.039254 3.626743 3.237080 2.808762 3.194725 4.110203 4.894195 3.145378 3.600324 2.701411 1.735428 0.000000 2.025763 2.304944 2.677301 3.622172 3.046532 3.406079 3.563833 4.288755 3.092851 2.891599 3.042262 2.200018 0.970268 0.000000 3.169771 3.261458 4.005710 3.765687 1.857244 2.344870 3.626586 4.436206 2.303132 3.339728 3.078134 2.209445 0.978725 1.532713 0.000000 3.831693 3.324068 4.646380 5.368330 2.990368 2.216905 2.766177 3.555287 2.865489 3.078092 4.421032 4.408800 4.504856 4.326270 3.959355 0.000000 4.698755 4.169156 5.461051 6.119766 3.738149 2.922339 3.401649 4.047671 3.604819 3.842023 5.192833 5.273312 5.449860 5.287785 4.873169 0.961572 0.000000 3.409278 3.128168 4.200335 5.825163 2.885526 2.374905 1.857912 2.589837 2.448671 2.310127 4.874008 4.700569 4.460638 4.134624 3.904171 0.977057 1.559928 0.000000 2.618176 1.620410 3.122431 3.476949 4.200985 3.717253 3.883083 4.702806 4.215434 3.362879 2.727977 2.974360 3.669341 3.294175 3.792832 2.849589 3.548704 3.132387 0.000000 3.042668 2.127689 3.581252 2.512993 4.155382 3.694546 4.459295 5.341185 4.376929 3.936142 1.774822 2.184694 3.261430 3.107478 3.482823 3.313212 4.046121 3.721707 0.982025 0.000000 2.992854 2.108454 3.654006 3.966242 3.733786 3.099865 3.490935 4.343069 3.745852 3.212776 3.104451 3.314811 3.889712 3.607194 3.763472 1.921816 2.589761 2.359014 0.972783 1.559667 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:-.1124,-.0831,2.0126;.2664,-.8195,1.4406;.0351,-.3325,2.9297;3.7609,-.2868,-.5656;-.8448,1.6269,-1.3732;-.7786,.7645,-1.8069;-2.4202,.302,.6692;-3.2251,.4383,1.1767;-1.5543,1.4899,-.7268;-1.6779,.1988,1.3128;2.8093,-.3268,-.6895;2.4343,.5251,-.3575;1.406,1.7577,.302;.9653,1.3439,1.0609;.6848,1.8746,-.3494;-1.4497,-1.3017,-1.365;-1.9931,-1.8921,-1.8949;-2.0295,-.9119,-.682;.7862,-1.8589,.3114;1.6001,-1.4752,-.082;.1178,-1.8456,-.3952; 1.3914243 0.9690237 0.9145054 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.43D-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 -535.323085227389 -535.323085227 1 5.336051658293e+02 -2.055553912391e+03 5.920606263909e+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. PT29.200S Mon Apr 24 07:33:21 2023 -19.15372 -19.14905 -19.14149 -19.11957 -19.11357 -19.11326 -19.10489 -1.04802 -1.03506 -1.02804 -1.01243 -1.00733 -0.99732 -0.98722 -0.57774 -0.56131 -0.55078 -0.53627 -0.52634 -0.52119 -0.51359 -0.44974 -0.42647 -0.42234 -0.40638 -0.38946 -0.38406 -0.36143 -0.35131 -0.34269 -0.33840 -0.31831 -0.31328 -0.30942 -0.30122 -0.01023 0.02436 0.03000 0.04675 0.06667 0.09217 0.09954 0.10398 0.11089 0.11634 0.13340 0.14082 0.15471 0.16105 0.16741 0.17668 0.17957 0.18640 0.19371 0.20154 0.20495 0.21703 0.23044 0.23388 0.23777 0.24611 0.25005 0.25332 0.25937 0.26353 0.27211 0.28785 0.28964 0.29703 0.29876 0.32925 0.36094 0.37590 0.39644 0.43279 0.44454 0.48312 0.49934 0.50928 0.51422 0.52515 0.54005 0.54381 0.56185 0.57125 0.57989 0.59351 0.63025 0.63332 0.64164 0.66921 0.90142 0.90326 0.94970 0.96281 0.96900 0.97977 0.98715 0.99120 1.00301 1.01005 1.02374 1.03554 1.04150 1.04522 1.05697 1.06553 1.07761 1.09055 1.09715 1.11434 1.15096 1.21002 1.21262 1.25354 1.25903 1.27919 1.29252 1.30072 1.32051 1.33800 1.36266 1.36725 1.37212 1.39219 1.41766 1.43766 1.45076 1.45493 1.48485 1.49148 1.51423 1.55606 1.57243 1.58714 1.61938 1.63059 1.63763 1.67320 1.70426 1.72978 1.77314 1.77797 1.79380 1.80425 1.81521 1.84653 2.00523 2.01772 2.02720 2.03974 2.07732 2.15485 2.19469 2.21021 2.27701 2.30260 2.30966 2.32235 2.38001 2.43458 2.45641 2.45891 2.47281 2.50664 2.57373 2.62860 2.63483 2.66720 2.69641 2.74499 2.75755 2.78998 2.81205 2.83383 3.04492 3.06864 3.07565 3.10198 3.10956 3.12563 3.12793 3.13279 3.13376 3.14770 3.16685 3.17261 3.18592 3.23884 3.28352 3.29896 3.30908 3.32373 3.33786 3.36657 3.39146 3.65926 3.67376 3.69274 3.69727 3.71050 3.76112 3.76906 3.87594 3.89600 3.90504 3.90659 3.92958 3.93779 3.95949 4.96515 4.97708 4.98360 4.99734 5.02145 5.03737 5.05484 5.35151 5.38357 5.39696 5.41105 5.42061 5.44195 5.50574 5.62158 5.63085 5.64194 5.66833 5.67927 5.68872 5.69951 49.87506 49.88079 49.89269 49.90647 49.91425 49.94714 49.96442 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 -0.743325 0.400907 0.300244 0.278286 -0.590918 0.295784 -0.730694 0.326408 0.310190 0.382267 -0.692032 0.391340 -0.654070 0.313355 0.372197 -0.682965 0.303141 0.355057 -0.654994 0.372833 0.346991 -0.00000 -3.4535 -2.1572 2.2741 4.6639 -32.0414 -57.0567 -39.9651 1.9165 -0.6638 5.1199 10.9797 -14.0357 3.0559 1.9165 -0.6638 5.1199 -5.5456 -12.9847 28.6141 -18.6038 -9.6349 6.2868 -13.1652 -14.6312 -5.4815 -14.3670 -528.0848 -559.0686 -321.0134 -11.3439 -39.6567 13.6656 39.7935 12.1368 13.5239 -226.5082 -190.3715 -152.3320 25.1115 1.0237 20.9568 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF32 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3230852 RMSD=2.372e-09 Dipole=-1.6391994,0.7943264,0.2213343 Quadrupole=7.5736702,-9.4417154,1.8680452,2.0158737,-0.9316357,-5.2134085 PG=C01 [X(H14O7)] 0 -0.888946511 1.1267639227 -1.4353445769 0 -0.3556524179 1.5091583742 -0.6723255235 0 -1.1197438881 1.8589479799 -2.0146385285 0 3.6643395478 0.94330137 -0.4734990178 0 -0.1706656132 -2.2577436471 0.2832121172 0 0.0149956022 -1.7842599268 1.1063157504 0 -2.4764485428 -0.5237738017 -0.0089103176 0 -3.4070788678 -0.5759599186 -0.243909998 0 -1.0806934956 -1.9911962144 0.0810256792 0 -2.0465206647 0.1043188391 -0.6386300328 0 2.8337389715 0.6528973411 -0.0884588274 0 2.4023988227 0.0500849737 -0.742031616 0 1.2617618478 -0.8563719705 -1.6848968932 0 0.5421860802 -0.2358434649 -1.8813009452 0 0.8550169332 -1.4938912135 -1.0635840299 0 -0.8763844826 -0.0760031217 2.2026578558 0 -1.2014580593 -0.0353272686 3.1067011133 0 -1.6548847952 -0.1758372984 1.6207551373 0 0.5076826094 1.8718449823 0.6501110102 0 1.4283171003 1.5723397636 0.4854826522 0 0.1656650542 1.3015236541 1.3600852796 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:-.8889,1.1268,-1.4353;-.3557,1.5092,-.6723;-1.1197,1.8589,-2.0146;3.6643,.9433,-.4735;-.1707,-2.2577,.2832;.015,-1.7843,1.1063;-2.4764,-.5238,-.0089;-3.4071,-.576,-.2439;-1.0807,-1.9912,.081;-2.0465,.1043,-.6386;2.8337,.6529,-.0885;2.4024,.0501,-.742;1.2618,-.8564,-1.6849;.5422,-.2358,-1.8813;.855,-1.4939,-1.0636;-.8764,-.076,2.2027;-1.2015,-.0353,3.1067;-1.6549,-.1758,1.6208;.5077,1.8718,.6501;1.4283,1.5723,.4855;.1657,1.3015,1.3601; 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/ CONF32 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 35 394.5836232125 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) -0.0185882694 0.000000 1.006393 0.000000 0.961739 1.583664 0.000000 4.657383 4.064488 5.108911 0.000000 3.863192 3.890607 4.809160 5.052382 0.000000 3.968779 3.761323 4.929600 4.822149 0.967552 0.000000 2.697990 3.011762 3.397198 6.330674 2.899762 3.006634 0.000000 3.264931 3.720546 3.781026 7.236423 3.685190 3.872169 0.961260 0.000000 3.472437 3.653177 4.383713 5.606613 0.969576 1.514786 2.027202 2.742361 0.000000 1.737851 2.198578 2.414754 5.774520 3.154039 3.295666 0.987869 1.571528 2.417004 0.000000 3.987109 3.353550 4.560126 0.960462 4.199573 3.913124 5.439575 6.362552 4.726810 4.941716 0.000000 3.531696 3.120994 4.158967 1.569216 3.605254 3.532832 4.966884 5.864306 4.120217 4.450451 0.988228 0.000000 2.936094 3.039254 3.626743 3.237080 2.808762 3.194725 4.110203 4.894195 3.145378 3.600324 2.701411 1.735428 0.000000 2.025763 2.304944 2.677301 3.622172 3.046532 3.406079 3.563833 4.288755 3.092851 2.891599 3.042262 2.200018 0.970268 0.000000 3.169771 3.261458 4.005710 3.765687 1.857244 2.344870 3.626586 4.436206 2.303132 3.339728 3.078134 2.209445 0.978725 1.532713 0.000000 3.831693 3.324068 4.646380 5.368330 2.990368 2.216905 2.766177 3.555287 2.865489 3.078092 4.421032 4.408800 4.504856 4.326270 3.959355 0.000000 4.698755 4.169156 5.461051 6.119766 3.738149 2.922339 3.401649 4.047671 3.604819 3.842023 5.192833 5.273312 5.449860 5.287785 4.873169 0.961572 0.000000 3.409278 3.128168 4.200335 5.825163 2.885526 2.374905 1.857912 2.589837 2.448671 2.310127 4.874008 4.700569 4.460638 4.134624 3.904171 0.977057 1.559928 0.000000 2.618176 1.620410 3.122431 3.476949 4.200985 3.717253 3.883083 4.702806 4.215434 3.362879 2.727977 2.974360 3.669341 3.294175 3.792832 2.849589 3.548704 3.132387 0.000000 3.042668 2.127689 3.581252 2.512993 4.155382 3.694546 4.459295 5.341185 4.376929 3.936142 1.774822 2.184694 3.261430 3.107478 3.482823 3.313212 4.046121 3.721707 0.982025 0.000000 2.992854 2.108454 3.654006 3.966242 3.733786 3.099865 3.490935 4.343069 3.745852 3.212776 3.104451 3.314811 3.889712 3.607194 3.763472 1.921816 2.589761 2.359014 0.972783 1.559667 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:-.1124,-.0831,2.0126;.2664,-.8195,1.4406;.0351,-.3325,2.9297;3.7609,-.2868,-.5656;-.8448,1.6269,-1.3732;-.7786,.7645,-1.8069;-2.4202,.302,.6692;-3.2251,.4383,1.1767;-1.5543,1.4899,-.7268;-1.6779,.1988,1.3128;2.8093,-.3268,-.6895;2.4343,.5251,-.3575;1.406,1.7577,.302;.9653,1.3439,1.0609;.6848,1.8746,-.3494;-1.4497,-1.3017,-1.365;-1.9931,-1.8921,-1.8949;-2.0295,-.9119,-.682;.7862,-1.8589,.3114;1.6001,-1.4752,-.082;.1178,-1.8456,-.3952; 1.3914243 0.9690237 0.9145054 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.43D-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 -535.323085227389 -535.323085227 1 5.336051658293e+02 -2.055553912391e+03 5.920606263909e+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 7.1823 172.62 0.0207 0.000 33 36 0.10551 35 36 0.68887 -535.059139792 2 Singlet-A 7.4116 167.28 0.0517 0.000 33 36 0.51809 34 36 0.45566 3 Singlet-A 7.4460 166.51 0.0042 0.000 32 36 -0.24712 33 36 -0.43850 34 36 0.46696 4 Singlet-A 7.6311 162.47 0.0205 0.000 32 36 0.63784 33 36 -0.10687 34 36 0.22054 5 Singlet-A 7.9086 156.77 0.0186 0.000 29 36 -0.18281 30 36 0.17437 31 36 0.62539 31 37 -0.13210 6 Singlet-A 7.9942 155.09 0.0503 0.000 30 36 0.63190 30 37 0.18929 31 36 -0.18603 7 Singlet-A 8.1465 152.19 0.0233 0.000 34 38 -0.15005 34 39 -0.14245 35 37 0.55191 35 38 -0.32671 8 Singlet-A 8.1821 151.53 0.0931 0.000 28 36 -0.10288 29 36 0.61916 29 38 -0.12056 31 36 0.13023 31 38 0.10092 9 Singlet-A 8.2131 150.96 0.0208 0.000 32 38 0.11279 32 39 0.11802 34 36 -0.11855 34 37 -0.21664 34 38 0.37876 34 39 0.27601 35 37 0.33117 35 38 0.11450 35 39 0.11999 10 Singlet-A 8.3135 149.14 0.0335 0.000 33 37 0.13385 34 38 -0.23068 34 39 -0.12308 35 37 0.23108 35 38 0.55450 35 39 0.10879 11 Singlet-A 8.3605 148.30 0.0073 0.000 32 37 -0.29567 33 37 0.27323 34 37 0.53657 34 38 0.10619 34 39 0.12595 12 Singlet-A 8.4860 146.10 0.0030 0.000 32 37 0.13207 33 37 0.59893 33 38 0.15953 34 37 -0.22988 35 39 -0.13171 13 Singlet-A 8.5711 144.65 0.0241 0.000 28 36 0.14279 32 37 0.14933 32 38 -0.23782 33 37 -0.12385 33 38 0.49500 34 37 0.12615 34 38 0.30136 14 Singlet-A 8.6090 144.02 0.0025 0.000 28 36 -0.22900 32 37 0.48486 32 38 -0.18312 33 38 -0.26006 34 37 0.25294 34 38 0.11851 15 Singlet-A 8.6741 142.94 0.0082 0.000 32 37 0.28745 32 38 0.46469 32 39 0.12218 33 37 -0.10473 33 38 0.12592 34 37 0.13226 34 38 -0.13802 34 39 0.15288 35 39 -0.27207 16 Singlet-A 8.7141 142.28 0.0095 0.000 28 36 0.20391 31 37 0.11872 32 37 0.12841 32 38 0.15626 33 38 0.17148 34 38 -0.11480 35 38 -0.16428 35 39 0.54225 17 Singlet-A 8.7453 141.77 0.0169 0.000 28 36 0.56217 29 36 0.11402 32 37 0.12317 33 38 -0.28124 35 39 -0.14741 18 Singlet-A 8.8527 140.05 0.0169 0.000 28 36 -0.11930 31 36 0.17188 31 37 0.54241 31 38 -0.25539 31 39 0.20218 35 39 -0.13786 19 Singlet-A 8.9080 139.18 0.0046 0.000 30 36 0.14116 30 37 -0.37393 30 38 -0.13047 32 38 -0.22003 34 38 -0.23726 34 39 0.40577 20 Singlet-A 8.9238 138.94 0.0060 0.000 30 36 -0.15961 30 37 0.44239 30 38 0.13657 32 38 -0.19358 32 39 -0.11276 34 38 -0.18935 34 39 0.35750 PT1603.300S Mon Apr 24 07:36:44 2023 -19.15372 -19.14905 -19.14149 -19.11957 -19.11357 -19.11326 -19.10489 -1.04802 -1.03506 -1.02804 -1.01243 -1.00733 -0.99732 -0.98722 -0.57774 -0.56131 -0.55078 -0.53627 -0.52634 -0.52119 -0.51359 -0.44974 -0.42647 -0.42234 -0.40638 -0.38946 -0.38406 -0.36143 -0.35131 -0.34269 -0.33840 -0.31831 -0.31328 -0.30942 -0.30122 -0.01023 0.02436 0.03000 0.04675 0.06667 0.09217 0.09954 0.10398 0.11089 0.11634 0.13340 0.14082 0.15471 0.16105 0.16741 0.17668 0.17957 0.18640 0.19371 0.20154 0.20495 0.21703 0.23044 0.23388 0.23777 0.24611 0.25005 0.25332 0.25937 0.26353 0.27211 0.28785 0.28964 0.29703 0.29876 0.32925 0.36094 0.37590 0.39644 0.43279 0.44454 0.48312 0.49934 0.50928 0.51422 0.52515 0.54005 0.54381 0.56185 0.57125 0.57989 0.59351 0.63025 0.63332 0.64164 0.66921 0.90142 0.90326 0.94970 0.96281 0.96900 0.97977 0.98715 0.99120 1.00301 1.01005 1.02374 1.03554 1.04150 1.04522 1.05697 1.06553 1.07761 1.09055 1.09715 1.11434 1.15096 1.21002 1.21262 1.25354 1.25903 1.27919 1.29252 1.30072 1.32051 1.33800 1.36266 1.36725 1.37212 1.39219 1.41766 1.43766 1.45076 1.45493 1.48485 1.49148 1.51423 1.55606 1.57243 1.58714 1.61938 1.63059 1.63763 1.67320 1.70426 1.72978 1.77314 1.77797 1.79380 1.80425 1.81521 1.84653 2.00523 2.01772 2.02720 2.03974 2.07732 2.15485 2.19469 2.21021 2.27701 2.30260 2.30966 2.32235 2.38001 2.43458 2.45641 2.45891 2.47281 2.50664 2.57373 2.62860 2.63483 2.66720 2.69641 2.74499 2.75755 2.78998 2.81205 2.83383 3.04492 3.06864 3.07565 3.10198 3.10956 3.12563 3.12793 3.13279 3.13376 3.14770 3.16685 3.17261 3.18592 3.23884 3.28352 3.29896 3.30908 3.32373 3.33786 3.36657 3.39146 3.65926 3.67376 3.69274 3.69727 3.71050 3.76112 3.76906 3.87594 3.89600 3.90504 3.90659 3.92958 3.93779 3.95949 4.96515 4.97708 4.98360 4.99734 5.02145 5.03737 5.05484 5.35151 5.38357 5.39696 5.41105 5.42061 5.44195 5.50574 5.62158 5.63085 5.64194 5.66833 5.67927 5.68872 5.69951 49.87506 49.88079 49.89269 49.90647 49.91425 49.94714 49.96442 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 -0.743325 0.400907 0.300244 0.278286 -0.590918 0.295784 -0.730694 0.326408 0.310190 0.382267 -0.692032 0.391340 -0.654070 0.313355 0.372197 -0.682965 0.303141 0.355057 -0.654994 0.372833 0.346991 -0.00000 -3.4535 -2.1572 2.2741 4.6639 -32.0414 -57.0567 -39.9651 1.9165 -0.6638 5.1199 10.9797 -14.0357 3.0559 1.9165 -0.6638 5.1199 -5.5456 -12.9847 28.6141 -18.6038 -9.6349 6.2868 -13.1652 -14.6312 -5.4815 -14.3670 -528.0848 -559.0686 -321.0134 -11.3439 -39.6567 13.6656 39.7935 12.1368 13.5239 -226.5082 -190.3715 -152.3320 25.1115 1.0237 20.9568 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF32 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3230852 RMSD=2.372e-09 PG=C01 [X(H14O7)] 0 -0.888946511 1.1267639227 -1.4353445769 0 -0.3556524179 1.5091583742 -0.6723255235 0 -1.1197438881 1.8589479799 -2.0146385285 0 3.6643395478 0.94330137 -0.4734990178 0 -0.1706656132 -2.2577436471 0.2832121172 0 0.0149956022 -1.7842599268 1.1063157504 0 -2.4764485428 -0.5237738017 -0.0089103176 0 -3.4070788678 -0.5759599186 -0.243909998 0 -1.0806934956 -1.9911962144 0.0810256792 0 -2.0465206647 0.1043188391 -0.6386300328 0 2.8337389715 0.6528973411 -0.0884588274 0 2.4023988227 0.0500849737 -0.742031616 0 1.2617618478 -0.8563719705 -1.6848968932 0 0.5421860802 -0.2358434649 -1.8813009452 0 0.8550169332 -1.4938912135 -1.0635840299 0 -0.8763844826 -0.0760031217 2.2026578558 0 -1.2014580593 -0.0353272686 3.1067011133 0 -1.6548847952 -0.1758372984 1.6207551373 0 0.5076826094 1.8718449823 0.6501110102 0 1.4283171003 1.5723397636 0.4854826522 0 0.1656650542 1.3015236541 1.3600852796 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:-.8889,1.1268,-1.4353;-.3557,1.5092,-.6723;-1.1197,1.8589,-2.0146;3.6643,.9433,-.4735;-.1707,-2.2577,.2832;.015,-1.7843,1.1063;-2.4764,-.5238,-.0089;-3.4071,-.576,-.2439;-1.0807,-1.9912,.081;-2.0465,.1043,-.6386;2.8337,.6529,-.0885;2.4024,.0501,-.742;1.2618,-.8564,-1.6849;.5422,-.2358,-1.8813;.855,-1.4939,-1.0636;-.8764,-.076,2.2027;-1.2015,-.0353,3.1067;-1.6549,-.1758,1.6208;.5077,1.8718,.6501;1.4283,1.5723,.4855;.1657,1.3015,1.3601; 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/ CONF32 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 35 394.5836232125 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) -0.0185882694 0.000000 1.006393 0.000000 0.961739 1.583664 0.000000 4.657383 4.064488 5.108911 0.000000 3.863192 3.890607 4.809160 5.052382 0.000000 3.968779 3.761323 4.929600 4.822149 0.967552 0.000000 2.697990 3.011762 3.397198 6.330674 2.899762 3.006634 0.000000 3.264931 3.720546 3.781026 7.236423 3.685190 3.872169 0.961260 0.000000 3.472437 3.653177 4.383713 5.606613 0.969576 1.514786 2.027202 2.742361 0.000000 1.737851 2.198578 2.414754 5.774520 3.154039 3.295666 0.987869 1.571528 2.417004 0.000000 3.987109 3.353550 4.560126 0.960462 4.199573 3.913124 5.439575 6.362552 4.726810 4.941716 0.000000 3.531696 3.120994 4.158967 1.569216 3.605254 3.532832 4.966884 5.864306 4.120217 4.450451 0.988228 0.000000 2.936094 3.039254 3.626743 3.237080 2.808762 3.194725 4.110203 4.894195 3.145378 3.600324 2.701411 1.735428 0.000000 2.025763 2.304944 2.677301 3.622172 3.046532 3.406079 3.563833 4.288755 3.092851 2.891599 3.042262 2.200018 0.970268 0.000000 3.169771 3.261458 4.005710 3.765687 1.857244 2.344870 3.626586 4.436206 2.303132 3.339728 3.078134 2.209445 0.978725 1.532713 0.000000 3.831693 3.324068 4.646380 5.368330 2.990368 2.216905 2.766177 3.555287 2.865489 3.078092 4.421032 4.408800 4.504856 4.326270 3.959355 0.000000 4.698755 4.169156 5.461051 6.119766 3.738149 2.922339 3.401649 4.047671 3.604819 3.842023 5.192833 5.273312 5.449860 5.287785 4.873169 0.961572 0.000000 3.409278 3.128168 4.200335 5.825163 2.885526 2.374905 1.857912 2.589837 2.448671 2.310127 4.874008 4.700569 4.460638 4.134624 3.904171 0.977057 1.559928 0.000000 2.618176 1.620410 3.122431 3.476949 4.200985 3.717253 3.883083 4.702806 4.215434 3.362879 2.727977 2.974360 3.669341 3.294175 3.792832 2.849589 3.548704 3.132387 0.000000 3.042668 2.127689 3.581252 2.512993 4.155382 3.694546 4.459295 5.341185 4.376929 3.936142 1.774822 2.184694 3.261430 3.107478 3.482823 3.313212 4.046121 3.721707 0.982025 0.000000 2.992854 2.108454 3.654006 3.966242 3.733786 3.099865 3.490935 4.343069 3.745852 3.212776 3.104451 3.314811 3.889712 3.607194 3.763472 1.921816 2.589761 2.359014 0.972783 1.559667 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:-.1124,-.0831,2.0126;.2664,-.8195,1.4406;.0351,-.3325,2.9297;3.7609,-.2868,-.5656;-.8448,1.6269,-1.3732;-.7786,.7645,-1.8069;-2.4202,.302,.6692;-3.2251,.4383,1.1767;-1.5543,1.4899,-.7268;-1.6779,.1988,1.3128;2.8093,-.3268,-.6895;2.4343,.5251,-.3575;1.406,1.7577,.302;.9653,1.3439,1.0609;.6848,1.8746,-.3494;-1.4497,-1.3017,-1.365;-1.9931,-1.8921,-1.8949;-2.0295,-.9119,-.682;.7862,-1.8589,.3114;1.6001,-1.4752,-.082;.1178,-1.8456,-.3952; 1.3914243 0.9690237 0.9145054 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 399 RedAO= T EigKep= 2.06D-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 -535.328696341276 -535.344743583399 -0.016047242123 -535.344853541109 -0.000109957709 -535.344914534639 -0.000060993531 -535.344926692190 -0.000012157551 -535.344926916688 -0.000000224498 -535.344926934288 -0.000000017600 -535.344926938567 -0.000000004279 -535.344926938610 -0.000000000043 -535.344926939 9 5.335448095962e+02 -2.055632694209e+03 5.921779227316e+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. PT526.500S Mon Apr 24 07:37:51 2023 -19.15144 -19.14723 -19.13927 -19.11973 -19.11290 -19.11260 -19.10463 -1.04494 -1.03201 -1.02511 -1.01079 -1.00535 -0.99540 -0.98536 -0.57450 -0.55820 -0.54757 -0.53418 -0.52493 -0.51929 -0.51202 -0.44822 -0.42577 -0.42118 -0.40611 -0.38936 -0.38428 -0.36148 -0.34993 -0.34163 -0.33686 -0.31795 -0.31360 -0.30939 -0.30158 -0.01030 0.02384 0.02942 0.04581 0.06543 0.09113 0.09964 0.10380 0.11176 0.11580 0.13330 0.13988 0.15358 0.15970 0.16578 0.17469 0.17822 0.18435 0.19028 0.19997 0.20183 0.21365 0.22630 0.23146 0.23578 0.24311 0.24778 0.25019 0.25626 0.26014 0.26837 0.28407 0.28546 0.29456 0.29496 0.32303 0.35087 0.35711 0.37420 0.41061 0.42984 0.44872 0.46667 0.47463 0.48318 0.49735 0.50455 0.51339 0.52679 0.52878 0.54082 0.55016 0.56542 0.57491 0.58647 0.59134 0.61431 0.62229 0.64281 0.65614 0.66738 0.66821 0.69077 0.70286 0.72996 0.74491 0.76436 0.77318 0.78195 0.79931 0.80475 0.81346 0.82568 0.83446 0.84709 0.85652 0.86486 0.87186 0.88247 0.89591 0.90259 0.91644 0.92383 0.93031 0.94212 0.94832 0.95662 0.95882 0.97590 0.99204 1.00412 1.01195 1.02688 1.03173 1.04664 1.04898 1.06370 1.06603 1.07603 1.07871 1.08715 1.09995 1.12319 1.13286 1.14345 1.14949 1.16725 1.16828 1.19723 1.20092 1.20480 1.22724 1.23342 1.25286 1.26068 1.26961 1.27710 1.29423 1.31402 1.32174 1.34011 1.35676 1.36096 1.39511 1.40135 1.41287 1.42695 1.44676 1.46232 1.47193 1.49090 1.49628 1.50955 1.51752 1.53945 1.56382 1.58045 1.61205 1.63124 1.64863 1.68948 1.70227 1.71720 1.76089 1.77683 1.79157 1.80606 1.83595 1.89369 1.90040 1.94376 1.99697 2.01370 2.05384 2.07261 2.14752 2.16750 2.18547 2.22440 2.28014 2.30467 2.64066 2.65529 2.69324 2.71615 2.72950 2.76745 2.78488 2.80102 2.84320 2.87168 2.89271 2.94632 2.95819 3.01042 3.04244 3.11415 3.14145 3.15039 3.18031 3.18912 3.20286 3.21198 3.24413 3.27752 3.28533 3.29206 3.33194 3.33444 3.36100 3.37793 3.38248 3.39115 3.40279 3.42158 3.43185 3.43830 3.44922 3.45295 3.46305 3.47027 3.48262 3.49754 3.50824 3.51354 3.52813 3.55186 3.55874 3.58845 3.60342 3.78432 3.80156 3.81064 3.83730 3.85620 3.90130 3.94235 3.98649 4.02451 4.03024 4.05802 4.08375 4.08491 4.11509 4.12553 4.16367 4.18583 4.19915 4.22322 4.27459 4.29703 4.32282 4.33698 4.34209 4.35477 4.37862 4.39526 4.41445 4.59878 4.62296 4.64182 4.65034 4.69017 4.69392 4.74215 4.80435 4.81188 4.83237 4.86049 4.86495 4.88219 4.89461 5.04330 5.05837 5.06803 5.08064 5.08980 5.10340 5.15036 5.15347 5.16897 5.17946 5.18148 5.19379 5.21296 5.23233 5.25081 5.26921 5.27028 5.27729 5.30444 5.30896 5.31735 5.31912 5.34248 5.35550 5.36535 5.38086 5.38550 5.41419 5.43505 5.44417 5.45837 5.46758 5.47786 5.49154 5.49526 5.51428 5.53382 5.56047 5.58516 5.58934 5.60398 5.60835 5.62174 5.63227 5.65347 5.67929 5.71249 5.72903 5.75349 5.76162 5.76949 5.78186 5.80557 5.82165 5.85596 5.89238 6.89165 6.94379 6.95970 6.97485 6.98127 6.99752 7.01686 7.02576 7.04026 7.06005 7.07080 7.08329 7.09927 7.14854 14.32953 14.33752 14.35154 14.36054 14.38182 14.38332 14.39548 14.39783 14.40684 14.41872 14.41970 14.42802 14.42986 14.44941 14.45490 14.46513 14.47034 14.47220 14.47889 14.48920 14.50460 14.65210 14.66255 14.67268 14.68006 14.68412 14.69772 14.71233 15.02101 15.04393 15.05318 15.06813 15.08123 15.10520 15.10996 49.97540 50.00454 50.01586 50.02660 50.05306 50.06726 50.08080 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 -0.750809 0.491522 0.258478 0.229882 -0.567590 0.274919 -0.669661 0.273643 0.285256 0.410822 -0.689275 0.440157 -0.663559 0.294578 0.371082 -0.624087 0.263631 0.345299 -0.704829 0.388443 0.342097 -0.00000 -3.2727 -2.0227 2.1091 4.3874 -32.4105 -56.0580 -39.6966 1.7266 -0.6933 4.9016 10.3112 -13.3363 3.0251 1.7266 -0.6933 4.9016 -5.2187 -12.0762 27.4391 -17.4207 -9.0568 6.0644 -12.4705 -14.1216 -5.6560 -13.8190 -533.5999 -550.5982 -320.0007 -12.5997 -39.9429 13.6213 36.4623 11.9500 13.3084 -224.6018 -190.8487 -150.2601 25.0852 1.9929 20.2285 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF32 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3449269 RMSD=5.337e-09 Dipole=-1.5459489,0.7362279,0.2181884 Quadrupole=7.1588062,-8.9584538,1.7996476,1.9160371,-0.7635267,-4.9637153 PG=C01 [X(H14O7)] 0 -0.888946511 1.1267639227 -1.4353445769 0 -0.3556524179 1.5091583742 -0.6723255235 0 -1.1197438881 1.8589479799 -2.0146385285 0 3.6643395478 0.94330137 -0.4734990178 0 -0.1706656132 -2.2577436471 0.2832121172 0 0.0149956022 -1.7842599268 1.1063157504 0 -2.4764485428 -0.5237738017 -0.0089103176 0 -3.4070788678 -0.5759599186 -0.243909998 0 -1.0806934956 -1.9911962144 0.0810256792 0 -2.0465206647 0.1043188391 -0.6386300328 0 2.8337389715 0.6528973411 -0.0884588274 0 2.4023988227 0.0500849737 -0.742031616 0 1.2617618478 -0.8563719705 -1.6848968932 0 0.5421860802 -0.2358434649 -1.8813009452 0 0.8550169332 -1.4938912135 -1.0635840299 0 -0.8763844826 -0.0760031217 2.2026578558 0 -1.2014580593 -0.0353272686 3.1067011133 0 -1.6548847952 -0.1758372984 1.6207551373 0 0.5076826094 1.8718449823 0.6501110102 0 1.4283171003 1.5723397636 0.4854826522 0 0.1656650542 1.3015236541 1.3600852796