Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF20 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:-1.4245,1.671,-.1658;-1.3975,1.5668,.8059;-1.7271,.8145,-.493;1.4623,-1.123,-1.4789;1.089,1.6971,-1.0263;1.3509,2.5815,-1.2834;-1.3935,-1.2395,-.86;-.5853,-1.1697,-1.4494;.1546,1.7619,-.7064;-1.9946,-1.8573,-1.2796;.8195,-.9606,-2.2;.8834,-.0001,-2.2979;2.2555,-.7187,.1522;2.0939,.2215,-.0094;1.5641,-.988,.7714;-.2566,-1.4379,1.5459;-.7472,-1.4669,.6902;-.3821,-2.2883,1.9699;-1.0788,1.0243,2.5088;-.3025,1.4614,2.8622;-.8013,.1081,2.3274; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071346/Gau-5785.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071346/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF20/ #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/ CONF20 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 1 1 1 2 4 4 5 5 7 7 7 8 11 13 13 16 16 16 19 19 2 3 9 19 11 13 6 9 8 10 17 11 12 14 15 17 18 21 20 21 0.9777 0.9655 1.6715 1.8154 0.9795 1.8583 0.9576 0.9898 1.0027 0.9586 1.6948 1.6065 0.9675 0.9675 0.9665 0.9869 0.9585 1.8159 0.9584 0.9744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 11 6 8 8 10 4 4 8 4 4 14 17 17 18 2 2 20 1 1 1 4 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 9 9 13 9 10 17 17 8 12 12 14 15 15 18 21 21 20 21 21 104.5351 107.5259 103.5773 152.8929 106.5304 107.0376 103.8628 123.5683 102.0196 101.2917 103.5459 89.6276 101.3228 104.9656 106.9945 104.4224 121.7171 110.5981 98.9947 105.4813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 7 1 7 16 1 7 1 7 16 2 8 9 17 21 2 8 9 17 21 19 11 5 16 19 19 11 5 16 19 13 1 8 2 3 13 1 8 2 3 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 166.5919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.915 173.4584 172.2788 166.1194 184.9942 172.52 182.1216 189.0224 185.5904 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2 3 3 3 9 9 13 13 11 11 10 10 17 17 8 8 10 10 4 17 17 18 18 1 1 1 1 1 1 4 4 4 4 7 7 7 7 7 7 7 7 13 16 16 16 16 5 5 19 19 19 19 11 11 13 13 11 11 11 11 16 16 16 16 14 19 19 19 19 6 6 20 21 20 21 8 12 14 15 4 12 4 12 18 21 18 21 15 2 20 2 20 -106.4239 144.3102 141.9007 33.6012 35.814 -72.4855 -64.2155 42.4459 -31.6164 73.5765 -128.2514 127.9196 3.9158 -99.9132 -112.9275 114.4161 9.0818 -123.5747 101.6245 -25.1495 -136.5847 -145.5583 103.0065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 245 A 238 A 364 245 395.6971018253 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= 3.24D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 39 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00256 0.00267 0.00416 0.00508 0.00566 0.00779 0.01265 0.01315 0.01619 0.01837 0.02019 0.02294 0.02463 0.03163 0.03293 0.03615 0.04097 0.04752 0.04858 0.06003 0.06200 0.06963 0.07108 0.07659 0.07991 0.08184 0.08693 0.09241 0.10367 0.10824 0.12225 0.12434 0.14482 0.15438 0.16034 0.16793 0.18803 0.29459 0.39687 0.46700 0.48683 0.50300 0.50467 0.51462 0.52682 0.53185 0.54241 0.54280 0.55037 0.55859 0.55973 0.56061 0.56421 1.11265 1.87628 5.63814 -1.03481728e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 1.84668 1.83604 3.19992 3.49008 1.85092 3.60350 1.81647 1.87645 1.89484 1.81757 3.33030 3.10926 1.83771 1.83633 1.83321 1.86223 1.81806 3.48093 1.81644 1.84483 1.82720 1.95068 1.83796 2.58458 1.86819 1.87563 1.83313 2.20154 1.78507 1.76409 1.83461 1.55325 1.81187 1.83859 1.86365 1.85330 2.15127 2.15927 1.75366 1.86165 2.90193 2.99892 2.94822 2.95588 2.81201 3.30532 2.98424 3.20019 3.33207 3.15393 -1.73910 2.60633 2.66832 0.66750 0.77578 -1.22504 -1.17281 0.71794 -0.53203 1.31030 -2.32281 2.15115 0.07228 -1.73694 -1.86540 2.03380 0.34378 -2.04021 1.81604 -0.53681 -2.75390 -2.65171 1.41439 0.00003 -0.00000 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00003 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00008 0.00000 0.00008 0.00000 0.00003 -0.00007 0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00006 -0.00005 -0.00001 0.00005 -0.00000 -0.00003 0.00010 -0.00004 -0.00002 -0.00011 -0.00001 0.00007 -0.00006 -0.00002 0.00011 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 0.00004 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00007 0.00003 0.00004 -0.00000 0.00002 0.00002 0.00019 -0.00003 -0.00002 -0.00009 0.00000 -0.00001 -0.00000 -0.00001 0.00009 0.00006 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00054 0.00000 0.00004 -0.00006 0.00011 -0.00003 0.00013 -0.00005 0.00007 0.00000 0.00018 -0.00003 -0.00001 0.00027 0.00020 0.00023 0.00002 0.00001 0.00020 -0.00025 0.00012 -0.00012 -0.00002 -0.00000 -0.00008 0.00006 -0.00028 0.00026 0.00017 -0.00007 0.00019 -0.00014 0.00005 -0.00002 0.00003 -0.00023 -0.00015 -0.00017 -0.00008 0.00016 0.00043 -0.00010 -0.00001 -0.00040 -0.00044 -0.00010 -0.00013 -0.00020 0.00003 0.00020 0.00044 0.00029 0.00001 -0.00011 -0.00009 -0.00020 -0.00001 0.00000 0.00014 0.00006 -0.00002 0.00016 -0.00001 -0.00003 0.00000 -0.00001 0.00009 -0.00003 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00007 -0.00000 0.00001 -0.00006 -0.00012 0.00016 -0.00014 0.00004 0.00004 0.00006 -0.00003 0.00006 0.00002 -0.00012 -0.00004 0.00006 0.00001 0.00005 0.00006 -0.00004 0.00030 0.00002 -0.00001 0.00015 -0.00004 0.00002 0.00006 -0.00007 -0.00004 -0.00001 -0.00009 0.00000 0.00036 0.00033 0.00035 -0.00013 -0.00029 -0.00029 -0.00045 0.00007 -0.00004 -0.00024 -0.00024 0.00019 0.00018 0.00023 0.00023 -0.00012 -0.00015 -0.00004 -0.00007 0.00006 0.00025 -0.00002 0.00008 -0.00019 0.00002 0.00002 0.00033 0.00003 -0.00005 0.00007 -0.00000 -0.00004 -0.00000 -0.00002 0.00017 0.00004 0.00004 -0.00003 -0.00002 -0.00002 -0.00001 -0.00062 -0.00000 0.00005 -0.00012 -0.00001 0.00012 -0.00002 -0.00000 0.00011 0.00006 0.00015 0.00003 0.00001 0.00015 0.00016 0.00029 0.00004 0.00006 0.00025 -0.00030 0.00042 -0.00010 -0.00003 0.00015 -0.00012 0.00007 -0.00022 0.00019 0.00013 -0.00008 0.00010 -0.00014 0.00041 0.00031 0.00039 -0.00036 -0.00044 -0.00046 -0.00053 0.00023 0.00039 -0.00034 -0.00025 -0.00021 -0.00025 0.00014 0.00010 -0.00032 -0.00012 0.00017 0.00036 0.00035 0.00026 -0.00013 -0.00001 -0.00039 1.84669 1.83606 3.20025 3.49011 1.85087 3.60357 1.81647 1.87641 1.89484 1.81755 3.33047 3.10930 1.83774 1.83630 1.83320 1.86221 1.81805 3.48032 1.81644 1.84487 1.82707 1.95068 1.83809 2.58456 1.86818 1.87574 1.83319 2.20168 1.78509 1.76410 1.83475 1.55341 1.81216 1.83863 1.86371 1.85356 2.15098 2.15969 1.75355 1.86161 2.90208 2.99880 2.94830 2.95566 2.81221 3.30545 2.98416 3.20029 3.33194 3.15433 -1.73879 2.60671 2.66795 0.66706 0.77532 -1.22558 -1.17258 0.71834 -0.53238 1.31005 -2.32303 2.15090 0.07242 -1.73684 -1.86572 2.03368 0.34394 -2.03985 1.81639 -0.53655 -2.75402 -2.65172 1.41399 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000036 0.001346 0.000451 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.173833e-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 1 1 1 2 4 4 5 5 7 7 7 8 11 13 13 16 16 16 19 19 2 3 9 19 11 13 6 9 8 10 17 11 12 14 15 17 18 21 20 21 0.9772 0.9716 1.6933 1.8469 0.9795 1.9069 0.9612 0.993 1.0027 0.9618 1.7623 1.6453 0.9725 0.9717 0.9701 0.9854 0.9621 1.842 0.9612 0.9762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 11 6 8 8 10 4 4 8 4 4 14 17 17 18 2 2 20 1 1 1 4 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 9 9 13 9 10 17 17 8 12 12 14 15 15 18 21 21 20 21 21 104.6906 111.7659 105.3075 148.0857 107.0393 107.4654 105.0304 126.1387 102.2767 101.0749 105.1153 88.9947 103.8124 105.3437 106.7793 106.1864 123.2589 123.7172 100.4771 106.6644 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A21 A22 A23 A24 A25 A26 A27 A28 A29 1 7 1 7 16 1 7 1 7 2 8 9 17 21 2 8 9 17 19 11 5 16 19 19 11 5 16 13 1 8 2 3 13 1 8 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 166.2683 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 171.8253 168.9207 169.3595 161.1165 189.3808 170.9845 183.3575 190.9137 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 2 3 3 3 9 9 13 13 11 11 10 10 17 17 8 8 10 10 4 17 17 18 1 1 1 1 1 1 4 4 4 4 7 7 7 7 7 7 7 7 13 16 16 16 5 5 19 19 19 19 11 11 13 13 11 11 11 11 16 16 16 16 14 19 19 19 6 6 20 21 20 21 8 12 14 15 4 12 4 12 18 21 18 21 15 2 20 2 -99.643 149.3315 152.8833 38.2447 44.4488 -70.1898 -67.1969 41.1351 -30.4832 75.0749 -133.0874 123.252 4.1414 -99.5192 -106.8797 116.5279 19.697 -116.8954 104.0513 -30.757 -157.7866 -151.932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 Grimme-D3(BJ) -0.0188339303 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:-1.4245,1.671,-.1658;-1.3975,1.5668,.8059;-1.7271,.8145,-.493;1.4623,-1.123,-1.4789;1.089,1.6971,-1.0263;1.3509,2.5815,-1.2834;-1.3935,-1.2395,-.86;-.5853,-1.1697,-1.4494;.1546,1.7619,-.7064;-1.9946,-1.8573,-1.2796;.8195,-.9605,-2.2;.8834,-.0001,-2.2979;2.2555,-.7186,.1522;2.0939,.2215,-.0094;1.5641,-.988,.7714;-.2565,-1.4378,1.5459;-.7472,-1.4669,.6902;-.3821,-2.2883,1.9699;-1.0788,1.0243,2.5088;-.3025,1.4614,2.8622;-.8013,.1081,2.3274; 0.000000 0.977664 0.000000 0.965508 1.536828 0.000000 4.226583 4.542447 3.859819 0.000000 2.656848 3.091397 2.998999 2.880466 0.000000 3.127448 3.598424 3.636117 3.711361 0.957568 0.000000 2.992294 3.263547 2.113043 2.924404 3.848920 4.723496 0.000000 3.228176 3.637905 2.480997 2.048335 3.346750 4.224698 1.002700 0.000000 1.671474 2.175741 2.117484 3.260293 0.989842 1.560798 3.380595 3.113442 0.000000 3.743537 4.053404 2.797968 3.539567 4.712331 5.558338 0.958599 1.577204 4.248004 0.000000 4.012283 4.509787 3.542601 0.979524 2.917713 3.697104 2.602119 1.606492 3.175632 3.093625 0.000000 3.558707 4.158244 3.276560 1.505568 2.130594 2.812872 2.964454 2.060358 2.483655 3.573351 0.967538 0.000000 4.399301 4.358343 4.316054 1.858303 2.930048 3.710830 3.822492 3.292249 3.362141 4.627062 2.766473 2.898572 0.000000 3.808443 3.829389 3.896850 2.089492 2.054532 2.782949 3.875539 3.344669 2.572810 4.759165 2.796364 2.598300 0.967501 0.000000 4.108497 3.911368 3.959748 2.256693 3.266012 4.124186 3.387068 3.095948 3.425199 4.198350 3.063409 3.295403 0.966496 1.533990 0.000000 3.736160 3.298079 3.375343 3.493277 4.272534 5.171489 2.668432 3.025185 3.934442 3.343639 3.926528 4.259247 2.961460 3.270599 2.029002 0.000000 3.322306 3.104785 2.750445 3.115299 4.040907 4.968607 1.694822 2.166142 3.631597 2.363890 3.326296 3.706596 3.141020 3.378159 2.361818 0.986887 0.000000 4.617759 4.153046 4.183589 4.080868 5.198493 6.107553 3.182957 3.603304 4.884050 3.653036 4.538123 5.005075 3.567172 4.043115 2.629561 0.958525 1.563867 0.000000 2.773304 1.815405 3.078195 5.193240 4.201051 4.765406 4.070978 4.552392 3.521678 4.847056 5.451233 5.291822 4.439482 4.129352 3.748629 2.768657 3.102190 3.427731 0.000000 3.235993 2.332049 3.702107 5.351557 4.136717 4.601593 4.726553 5.058905 3.610233 5.570559 5.722835 5.492599 4.317458 3.940350 3.722217 3.184422 3.672978 3.855271 0.958403 0.000000 3.007823 2.190474 3.051357 4.596456 4.164806 4.877296 3.510859 3.992897 3.585010 4.277430 4.926089 4.923705 3.841794 3.722329 3.036019 1.815866 2.272444 2.458912 0.974363 1.538325 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:1.0468,1.637,1.0315;1.7904,1.2495,.5287;.7259,.9141,1.5853;-2.2614,-.6225,-.3156;-.9797,1.9339,-.6609;-1.1017,2.8565,-.8863;-.2706,-.9363,1.8035;-1.159,-.6895,1.4096;-.2073,1.8946,-.0431;-.4464,-1.4059,2.6206;-2.4599,-.2578,.5716;-2.3285,.6889,.4209;-1.2641,-.7149,-1.8809;-1.0693,.2298,-1.8051;-.4646,-1.1603,-1.5705;1.0157,-1.8318,-.3561;.5788,-1.609,.5003;1.2084,-2.7705,-.3364;2.8573,.2285,-.5272;2.8405,.5462,-1.4312;2.33,-.5909,-.5296; 1.3443320 1.0049655 0.9218356 -19.15319 -19.14722 -19.13367 -19.12781 -19.12771 -19.12093 -19.11801 -1.05077 -1.03642 -1.02839 -1.02230 -1.01786 -1.00502 -1.00354 -0.57658 -0.55906 -0.54779 -0.54546 -0.53272 -0.53157 -0.52885 -0.45411 -0.43550 -0.42286 -0.40801 -0.39953 -0.39261 -0.37185 -0.35190 -0.34534 -0.33192 -0.33073 -0.32653 -0.31671 -0.31105 -0.01189 0.02504 0.02745 0.04287 0.06894 0.08368 0.09409 0.10220 0.10559 0.12378 0.13539 0.14247 0.15271 0.15469 0.15915 0.16653 0.16842 0.18292 0.19066 0.20297 0.20918 0.21848 0.22671 0.23366 0.23546 0.24056 0.24480 0.25049 0.25366 0.25825 0.26008 0.26924 0.28286 0.29225 0.30387 0.32885 0.36525 0.40250 0.41158 0.42911 0.45098 0.45996 0.48738 0.51181 0.51843 0.52620 0.53198 0.54629 0.56201 0.56700 0.58687 0.59831 0.60531 0.63005 0.63668 0.64537 0.87740 0.92175 0.93692 0.94689 0.95256 0.97890 0.98542 0.98666 1.00284 1.00860 1.02263 1.02752 1.03372 1.04550 1.05579 1.05635 1.07493 1.07896 1.08680 1.09494 1.14112 1.19404 1.23349 1.24071 1.26588 1.28317 1.29075 1.30242 1.31441 1.33049 1.35493 1.36609 1.38443 1.39574 1.40622 1.41369 1.44572 1.46015 1.50140 1.51060 1.53748 1.55238 1.56500 1.58476 1.59305 1.62020 1.63941 1.67065 1.70233 1.70534 1.74209 1.74690 1.77406 1.79535 1.80560 1.82232 2.00742 2.01281 2.02765 2.04722 2.08621 2.13299 2.13770 2.20371 2.27092 2.29929 2.30517 2.35106 2.40778 2.42723 2.46775 2.49177 2.51071 2.54832 2.62040 2.63725 2.65362 2.66421 2.69090 2.71079 2.75832 2.76982 2.83205 2.85052 3.04521 3.06718 3.06894 3.09175 3.10183 3.11746 3.12695 3.13295 3.14211 3.14402 3.16780 3.18709 3.19463 3.20986 3.27917 3.30586 3.31223 3.32653 3.34289 3.35258 3.37335 3.62065 3.67340 3.69974 3.71122 3.73320 3.75793 3.79071 3.88027 3.88807 3.90014 3.90807 3.91188 3.92366 3.95066 4.98007 4.98290 4.99330 5.00842 5.02375 5.02876 5.05054 5.35498 5.37085 5.39669 5.40640 5.43138 5.46595 5.47518 5.61765 5.64244 5.66701 5.67120 5.68572 5.69141 5.69682 49.87147 49.88549 49.90130 49.91118 49.92168 49.93546 49.95005 1-A. 1.0120 -1.3397 0.5617 1.7704 -58.9240 -36.4965 -45.3645 -7.4422 -6.7477 -9.0766 -11.9957 10.4318 1.5638 -7.4422 -6.7477 -9.0766 -0.7534 -14.0165 25.9567 -1.5379 5.9772 -11.6895 12.4619 -4.0662 -7.5387 0.5286 -981.3136 -374.7243 -392.7515 -24.2665 -11.8661 -70.4848 -45.9406 -51.4673 -59.6302 -202.1146 -200.3406 -145.7251 -17.4054 -13.0821 -8.5152 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:-1.3093,1.6166,-.151;-1.3019,1.5659,.8249;-1.6144,.7409,-.4409;1.424,-1.1493,-1.5395;1.1654,1.6721,-1.1613;1.4741,2.5502,-1.4013;-1.4514,-1.1768,-.8753;-.6615,-1.1451,-1.4921;.2533,1.7776,-.7833;-2.1392,-1.687,-1.3131;.7841,-.9309,-2.2481;.897,.0329,-2.3112;2.1938,-.6913,.1439;2.0403,.2463,-.0603;1.5064,-.9301,.7855;-.2523,-1.4692,1.5549;-.7736,-1.4994,.7191;-.324,-2.3396,1.9585;-1.0879,.9863,2.5654;-.4953,1.4026,3.1973;-.745,.0853,2.4115; 0.000000 0.977218 0.000000 0.971590 1.542889 0.000000 4.129136 4.515959 3.743266 0.000000 2.673575 3.169185 3.018831 2.858409 0.000000 3.190955 3.691994 3.706029 3.702473 0.961234 0.000000 2.889280 3.230428 1.973014 2.951324 3.878888 4.767156 0.000000 3.137703 3.623291 2.360070 2.086114 3.373948 4.268966 1.002707 0.000000 1.693326 2.247113 2.163333 3.241808 0.992975 1.571417 3.412123 3.143404 0.000000 3.599096 3.981731 2.632713 3.610729 4.714607 5.569388 0.961817 1.584114 4.243608 0.000000 3.907712 4.475375 3.437117 0.979466 2.846448 3.648474 2.634881 1.645349 3.124629 3.160980 0.000000 3.470174 4.125522 3.210310 1.506982 2.020183 2.738169 3.006661 2.118336 2.406758 3.629448 0.972473 0.000000 4.205339 4.216436 4.110357 1.906891 2.889083 3.662401 3.816025 3.321934 3.274208 4.678605 2.786827 2.869424 0.000000 3.620201 3.700708 3.707566 2.124970 2.002653 2.725275 3.857650 3.359418 2.461903 4.772380 2.783922 2.533571 0.971745 0.000000 3.910382 3.757437 3.746412 2.336793 3.267694 4.110464 3.401207 3.151809 3.370888 4.274118 3.118433 3.299728 0.970095 1.544104 0.000000 3.680955 3.293416 3.274545 3.533801 4.388103 5.279721 2.725651 3.091389 4.032877 3.439932 3.978259 4.303887 2.929045 3.287527 1.993944 0.000000 3.279256 3.112321 2.659193 3.170741 4.165824 5.093885 1.762318 2.242256 3.748338 2.455629 3.399116 3.784354 3.128757 3.401887 2.350971 0.985449 0.000000 4.590434 4.182621 4.112320 4.087606 5.295770 6.199336 3.263993 3.667094 4.980103 3.797916 4.572503 5.034833 3.514089 4.043792 2.590976 0.962076 1.563359 0.000000 2.797272 1.846871 3.061803 5.265060 4.408605 4.974370 4.080347 4.603002 3.693004 4.826428 5.509042 5.350613 4.409886 4.150607 3.683891 2.783669 3.112233 3.466008 0.000000 3.452484 2.511122 3.863506 5.712621 4.672081 5.132575 4.914669 5.339413 4.067719 5.708991 6.060944 5.844481 4.575887 4.287031 3.907076 3.317236 3.826300 3.945621 0.961219 0.000000 3.038030 2.240468 3.053117 4.673295 4.351159 5.053507 3.590970 4.093786 3.750595 4.354051 5.008276 5.000235 3.792285 3.727432 2.957005 1.842031 2.318668 2.502492 0.976240 1.554084 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:.776,1.6114,1.0758;1.5975,1.3977,.5916;.5505,.7946,1.551;-2.1868,-.8618,-.3922;-1.3142,1.8541,-.5736;-1.5423,2.7624,-.7905;-.1876,-1.0217,1.773;-1.1038,-.881,1.3907;-.5202,1.8879,.0218;-.2937,-1.4563,2.6244;-2.4392,-.5323,.4949;-2.4057,.4293,.3536;-1.0664,-.6871,-1.9254;-1.0243,.2703,-1.7643;-.2112,-1.0353,-1.6281;1.2436,-1.709,-.4426;.7863,-1.6023,.4238;1.4941,-2.6353,-.5122;2.8894,.5357,-.4078;3.1947,.8444,-1.2654;2.4525,-.3241,-.5591; 1.3674094 0.9892025 0.9129937 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= 3.68D-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 3.98135589e-01 -5.27081938e-01 2.21000685e-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 0.000851712 0.001693587 -0.001211949 -0.001136505 -0.000065542 0.002157826 -0.001901718 -0.003919891 -0.001039198 0.002224687 -0.000983929 0.000656601 0.002764034 -0.005642486 -0.000806601 0.001381965 0.003393624 -0.000910627 -0.000585369 0.003396131 0.001834835 0.000181294 -0.001112941 -0.001678073 -0.001955465 0.001639251 0.000713300 -0.002533379 -0.001777255 -0.001386464 -0.000528666 -0.000828212 -0.000885183 0.000931148 0.003547651 -0.000587729 0.001767394 -0.002286567 -0.002091536 -0.000846084 0.004145054 -0.000578852 -0.002472703 -0.000780317 0.003566569 0.002638209 0.003486934 0.000365260 -0.001500554 -0.001219167 -0.000952649 -0.000344763 -0.003136797 0.001663380 -0.003094089 0.001750351 -0.001649921 0.002615600 0.001709009 0.002705907 0.001543252 -0.003008487 0.000115104 0.005642486 0.002093528 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.323358338670 -535.323358876991 -0.000000538321 -535.323358865709 0.000000011282 -535.323358893174 -0.000000027465 -535.323358893319 -0.000000000145 -535.323358893329 -0.000000000009 -535.323358893342 -0.000000000013 -535.323358893 7 5.336078288705e+02 -2.056418902659e+03 5.923889478922e+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) PT7118.100S Mon Apr 24 07:24:41 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 -0.670414 0.400116 0.311139 0.345096 -0.767290 0.297979 -0.782198 0.434639 0.416549 0.306730 -0.602505 0.298114 -0.650489 0.332371 0.357919 -0.715973 0.402083 0.289963 -0.624063 0.255300 0.364933 -0.00000 -19.15557 -19.14821 -19.13402 -19.12952 -19.12195 -19.11627 -19.11089 -1.04892 -1.03479 -1.02489 -1.02050 -1.01169 -0.99939 -0.99697 -0.57490 -0.55893 -0.54895 -0.54592 -0.52737 -0.52510 -0.52159 -0.45138 -0.43430 -0.41899 -0.40826 -0.39620 -0.38600 -0.36682 -0.35107 -0.34548 -0.33054 -0.32933 -0.32414 -0.31303 -0.30357 -0.01043 0.02594 0.02717 0.04123 0.07201 0.08824 0.09375 0.10381 0.10666 0.12642 0.13490 0.13851 0.15315 0.15561 0.16088 0.16695 0.17350 0.18477 0.19618 0.21046 0.21359 0.21998 0.22682 0.23218 0.23597 0.23775 0.24647 0.25051 0.25454 0.25640 0.26179 0.27135 0.27708 0.28761 0.30346 0.31092 0.36176 0.38882 0.41128 0.42204 0.44776 0.45638 0.48502 0.51080 0.51581 0.52451 0.53983 0.55263 0.56242 0.57121 0.57909 0.60249 0.61334 0.62513 0.63458 0.64113 0.88530 0.92180 0.93781 0.94616 0.95084 0.97794 0.98211 0.99912 1.00536 1.01686 1.01924 1.02340 1.03110 1.04554 1.05327 1.06584 1.07591 1.08297 1.08675 1.09631 1.13855 1.19487 1.23597 1.25371 1.27267 1.28464 1.28796 1.30313 1.32173 1.32778 1.35117 1.37420 1.38010 1.39383 1.40171 1.41122 1.45791 1.46768 1.48298 1.50982 1.53397 1.53918 1.55802 1.58459 1.58849 1.61633 1.63942 1.67630 1.69592 1.71302 1.74181 1.76353 1.78625 1.80610 1.81901 1.83158 2.00074 2.00728 2.02151 2.04184 2.11081 2.16608 2.17950 2.20673 2.27996 2.28288 2.29374 2.32511 2.37708 2.41035 2.46263 2.46870 2.49482 2.50426 2.61338 2.63427 2.64570 2.65807 2.69039 2.69695 2.72788 2.75022 2.82768 2.86088 3.04928 3.06052 3.07032 3.09314 3.10695 3.12188 3.12900 3.13530 3.14188 3.14932 3.16580 3.18186 3.19415 3.20653 3.27609 3.30297 3.30903 3.31829 3.34843 3.35018 3.37918 3.63257 3.67312 3.69867 3.70140 3.73116 3.74961 3.78778 3.87674 3.88545 3.89904 3.90699 3.91405 3.92284 3.94723 4.97348 4.98324 4.98983 5.00636 5.01772 5.03402 5.05824 5.34282 5.36265 5.39597 5.41661 5.43154 5.45925 5.46306 5.60918 5.62840 5.64549 5.65456 5.66938 5.69125 5.69606 49.85997 49.88526 49.90268 49.90839 49.91631 49.93126 49.94936 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 -0.663900 0.382271 0.320780 0.326675 -0.770884 0.304901 -0.768959 0.425013 0.417292 0.309517 -0.595276 0.310145 -0.652869 0.334735 0.351952 -0.682048 0.373903 0.290260 -0.638077 0.268109 0.356462 -0.00000 7.36604764e-01 -4.66617489e-01 1.39770736e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8723 -1.1860 0.3553 2.2446 -53.4493 -36.9159 -46.3696 -8.7080 -7.4878 -9.0802 -7.8710 8.6624 -0.7914 -8.7080 -7.4878 -9.0802 14.4787 -10.8466 29.8155 1.3455 10.1632 -20.7798 13.0002 -5.8647 -9.5399 0.2969 -927.7775 -380.0253 -397.7263 -31.8300 -41.2779 -77.9369 -38.6438 -46.1389 -63.9298 -188.1737 -193.7859 -144.4225 -17.1745 -10.6045 -8.1250 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3233589 1.728E-9 1.359E-5 -6.5847703,5.3823311,1.2024392,9.8966686,3.436724,-3.142229 C01 [X(H14O7)] -0.4925236 -0.3610017 0.6379284 -0.000009797 0.000001790 -0.000027432 0.000011557 -0.000025363 -0.000006636 -0.000015630 0.000001871 0.000016850 -0.000004411 0.000028776 0.000007446 -0.000030682 0.000009452 -0.000007244 -0.000000507 -0.000009872 0.000003622 -0.000003615 -0.000000271 -0.000020881 0.000001184 0.000004280 0.000000863 0.000033494 0.000008344 -0.000014066 0.000006107 0.000007184 0.000015571 0.000024906 -0.000007110 0.000011962 -0.000004660 0.000002395 0.000004892 -0.000021043 -0.000018614 -0.000003610 0.000000757 -0.000009348 0.000000708 0.000016671 0.000002827 0.000000245 -0.000008355 -0.000019603 -0.000024811 0.000009666 0.000004922 0.000013259 0.000000799 0.000019679 0.000013978 0.000001305 0.000024198 0.000009286 -0.000000109 -0.000019203 0.000001452 -0.000007638 -0.000006332 0.000004546 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:-1.3093,1.6166,-.151;-1.3019,1.5659,.8249;-1.6144,.7409,-.4409;1.424,-1.1493,-1.5395;1.1654,1.6721,-1.1613;1.4741,2.5502,-1.4013;-1.4514,-1.1768,-.8753;-.6615,-1.1451,-1.4921;.2533,1.7776,-.7833;-2.1392,-1.687,-1.3131;.7841,-.9309,-2.2481;.897,.0329,-2.3112;2.1938,-.6913,.1439;2.0403,.2463,-.0603;1.5064,-.9301,.7855;-.2523,-1.4692,1.5549;-.7736,-1.4994,.7191;-.324,-2.3396,1.9585;-1.0879,.9863,2.5654;-.4953,1.4026,3.1973;-.745,.0853,2.4115; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF20 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:-1.3093,1.6166,-.151;-1.3019,1.5659,.8249;-1.6144,.7409,-.4409;1.424,-1.1493,-1.5395;1.1654,1.6721,-1.1613;1.4741,2.5502,-1.4013;-1.4514,-1.1768,-.8753;-.6615,-1.1451,-1.4921;.2533,1.7776,-.7833;-2.1392,-1.687,-1.3131;.7841,-.9309,-2.2481;.897,.0329,-2.3112;2.1938,-.6913,.1439;2.0403,.2463,-.0603;1.5064,-.9301,.7855;-.2523,-1.4692,1.5549;-.7736,-1.4994,.7191;-.324,-2.3396,1.9585;-1.0879,.9863,2.5654;-.4953,1.4026,3.1973;-.745,.0853,2.4115; Optimization 7H2O-solo/ CONF20 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/CONF20/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 1 1 1 2 4 4 5 5 7 7 7 8 11 13 13 16 16 16 19 19 2 3 9 19 11 13 6 9 8 10 17 11 12 14 15 17 18 21 20 21 0.9772 0.9716 1.6933 1.8469 0.9795 1.9069 0.9612 0.993 1.0027 0.9618 1.7623 1.6453 0.9725 0.9717 0.9701 0.9854 0.9621 1.842 0.9612 0.9762 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 11 6 8 8 10 4 4 8 4 4 14 17 17 18 2 2 20 1 1 1 4 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 9 9 13 9 10 17 17 8 12 12 14 15 15 18 21 21 20 21 21 104.6906 111.7659 105.3075 148.0857 107.0393 107.4654 105.0304 126.1387 102.2767 101.0749 105.1153 88.9947 103.8124 105.3437 106.7793 106.1864 123.2589 123.7172 100.4771 106.6644 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 7 1 7 16 1 7 1 7 16 2 8 9 17 21 2 8 9 17 21 19 11 5 16 19 19 11 5 16 19 13 1 8 2 3 13 1 8 2 3 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 166.2683 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.8253 168.9207 169.3595 161.1165 189.3808 170.9845 183.3575 190.9137 180.7066 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2 3 3 3 9 9 13 13 11 11 10 10 17 17 8 8 10 10 4 17 17 18 18 1 1 1 1 1 1 4 4 4 4 7 7 7 7 7 7 7 7 13 16 16 16 16 5 5 19 19 19 19 11 11 13 13 11 11 11 11 16 16 16 16 14 19 19 19 19 6 6 20 21 20 21 8 12 14 15 4 12 4 12 18 21 18 21 15 2 20 2 20 -99.643 149.3315 152.8833 38.2447 44.4488 -70.1898 -67.1969 41.1351 -30.4832 75.0749 -133.0874 123.252 4.1414 -99.5192 -106.8797 116.5279 19.697 -116.8954 104.0513 -30.757 -157.7866 -151.932 81.0384 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00093 0.00150 0.00217 0.00293 0.00332 0.00416 0.00532 0.00626 0.00756 0.00841 0.01145 0.01149 0.01267 0.01556 0.01685 0.01708 0.01846 0.01979 0.02151 0.02226 0.02273 0.02548 0.02806 0.03016 0.03272 0.03659 0.04175 0.05127 0.05660 0.05787 0.06344 0.06947 0.07544 0.09299 0.10275 0.12742 0.13638 0.14365 0.23778 0.33309 0.40264 0.44089 0.46016 0.46730 0.48543 0.48923 0.49170 0.49361 0.49838 0.49988 0.54027 0.54115 0.54274 0.54355 0.88408 1.10503 3.57787 Angle between quadratic step and forces= 80.72 degrees. 1 2 3 0.00119075 0.00000148 0.00000000 0.00000118 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 1.84668 1.83604 3.19992 3.49008 1.85092 3.60350 1.81647 1.87645 1.89484 1.81757 3.33030 3.10926 1.83771 1.83633 1.83321 1.86223 1.81806 3.48093 1.81644 1.84483 1.82720 1.95068 1.83796 2.58458 1.86819 1.87563 1.83313 2.20154 1.78507 1.76409 1.83461 1.55325 1.81187 1.83859 1.86365 1.85330 2.15127 2.15927 1.75366 1.86165 2.90193 2.99892 2.94822 2.95588 2.81201 3.30532 2.98424 3.20019 3.33207 3.15393 -1.73910 2.60633 2.66832 0.66750 0.77578 -1.22504 -1.17281 0.71794 -0.53203 1.31030 -2.32281 2.15115 0.07228 -1.73694 -1.86540 2.03380 0.34378 -2.04021 1.81604 -0.53681 -2.75390 -2.65171 1.41439 0.00003 -0.00000 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00003 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00008 0.00000 0.00008 0.00000 0.00003 -0.00007 0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00006 -0.00005 -0.00001 0.00005 -0.00000 -0.00003 0.00010 -0.00003 -0.00002 -0.00011 -0.00001 0.00007 -0.00006 -0.00002 0.00011 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 0.00004 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00007 0.00003 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00073 0.00073 0.00007 -0.00307 -0.00002 -0.00014 0.00006 -0.00003 -0.00001 -0.00020 -0.00002 -0.00003 -0.00002 -0.00001 -0.00003 -0.00043 -0.00001 0.00002 -0.00009 -0.00078 0.00056 0.00203 0.00004 0.00009 0.00009 -0.00062 -0.00038 -0.00003 0.00003 0.00000 0.00083 0.00015 0.00022 0.00027 -0.00125 0.00130 -0.00050 -0.00018 0.00088 0.00008 -0.00028 -0.00040 0.00073 0.00003 -0.00020 0.00065 -0.00015 0.00127 0.00046 0.00068 -0.00146 -0.00154 -0.00203 -0.00211 0.00103 0.00094 -0.00056 -0.00036 -0.00086 -0.00072 -0.00158 -0.00144 -0.00200 -0.00064 -0.00220 -0.00084 0.00087 0.00092 -0.00015 0.00079 -0.00028 -0.00002 -0.00001 0.00073 0.00073 0.00007 -0.00307 -0.00002 -0.00014 0.00006 -0.00003 -0.00001 -0.00020 -0.00002 -0.00003 -0.00002 -0.00001 -0.00003 -0.00043 -0.00001 0.00002 -0.00009 -0.00078 0.00056 0.00203 0.00004 0.00009 0.00009 -0.00062 -0.00038 -0.00003 0.00003 0.00000 0.00083 0.00015 0.00022 0.00027 -0.00125 0.00130 -0.00050 -0.00018 0.00088 0.00008 -0.00028 -0.00040 0.00073 0.00003 -0.00020 0.00065 -0.00015 0.00127 0.00046 0.00068 -0.00146 -0.00154 -0.00203 -0.00211 0.00103 0.00094 -0.00056 -0.00036 -0.00086 -0.00072 -0.00158 -0.00144 -0.00200 -0.00064 -0.00220 -0.00084 0.00087 0.00092 -0.00015 0.00079 -0.00028 1.84665 1.83603 3.20066 3.49081 1.85099 3.60044 1.81645 1.87632 1.89490 1.81754 3.33029 3.10906 1.83769 1.83630 1.83319 1.86222 1.81803 3.48050 1.81643 1.84485 1.82711 1.94990 1.83853 2.58661 1.86823 1.87572 1.83322 2.20092 1.78469 1.76406 1.83463 1.55325 1.81270 1.83875 1.86387 1.85357 2.15002 2.16057 1.75315 1.86147 2.90281 2.99900 2.94794 2.95548 2.81274 3.30535 2.98405 3.20085 3.33193 3.15520 -1.73864 2.60701 2.66685 0.66595 0.77375 -1.22715 -1.17178 0.71889 -0.53259 1.30995 -2.32368 2.15043 0.07070 -1.73838 -1.86740 2.03315 0.34158 -2.04105 1.81691 -0.53589 -2.75405 -2.65092 1.41411 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000036 0.004372 0.001191 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.877596e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 395.1175149674 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) -0.0187479646 0.000000 0.977218 0.000000 0.971590 1.542889 0.000000 4.129136 4.515959 3.743266 0.000000 2.673575 3.169185 3.018831 2.858409 0.000000 3.190955 3.691994 3.706029 3.702473 0.961234 0.000000 2.889280 3.230428 1.973014 2.951324 3.878888 4.767156 0.000000 3.137703 3.623291 2.360070 2.086114 3.373948 4.268966 1.002707 0.000000 1.693326 2.247113 2.163333 3.241808 0.992975 1.571417 3.412123 3.143404 0.000000 3.599096 3.981731 2.632713 3.610729 4.714607 5.569388 0.961817 1.584114 4.243608 0.000000 3.907712 4.475375 3.437117 0.979466 2.846448 3.648474 2.634881 1.645349 3.124629 3.160980 0.000000 3.470174 4.125522 3.210310 1.506982 2.020183 2.738169 3.006661 2.118336 2.406758 3.629448 0.972473 0.000000 4.205339 4.216436 4.110357 1.906891 2.889083 3.662401 3.816025 3.321934 3.274208 4.678605 2.786827 2.869424 0.000000 3.620201 3.700708 3.707566 2.124970 2.002653 2.725275 3.857650 3.359418 2.461903 4.772380 2.783922 2.533571 0.971745 0.000000 3.910382 3.757437 3.746412 2.336793 3.267694 4.110464 3.401207 3.151809 3.370888 4.274118 3.118433 3.299728 0.970095 1.544104 0.000000 3.680955 3.293416 3.274545 3.533801 4.388103 5.279721 2.725651 3.091389 4.032877 3.439932 3.978259 4.303887 2.929045 3.287527 1.993944 0.000000 3.279256 3.112321 2.659193 3.170741 4.165824 5.093885 1.762318 2.242256 3.748338 2.455629 3.399116 3.784354 3.128757 3.401887 2.350971 0.985449 0.000000 4.590434 4.182621 4.112320 4.087606 5.295770 6.199336 3.263993 3.667094 4.980103 3.797916 4.572503 5.034833 3.514089 4.043792 2.590976 0.962076 1.563359 0.000000 2.797272 1.846871 3.061803 5.265060 4.408605 4.974370 4.080347 4.603002 3.693004 4.826428 5.509042 5.350613 4.409886 4.150607 3.683891 2.783669 3.112233 3.466008 0.000000 3.452484 2.511122 3.863506 5.712621 4.672081 5.132575 4.914669 5.339413 4.067719 5.708991 6.060944 5.844481 4.575887 4.287031 3.907076 3.317236 3.826300 3.945621 0.961219 0.000000 3.038030 2.240468 3.053117 4.673295 4.351159 5.053507 3.590970 4.093786 3.750595 4.354051 5.008276 5.000235 3.792285 3.727432 2.957005 1.842031 2.318668 2.502492 0.976240 1.554084 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:.776,1.6114,1.0758;1.5975,1.3977,.5916;.5505,.7946,1.551;-2.1868,-.8618,-.3922;-1.3142,1.8541,-.5736;-1.5423,2.7624,-.7905;-.1876,-1.0217,1.773;-1.1038,-.881,1.3907;-.5202,1.8879,.0218;-.2937,-1.4563,2.6244;-2.4392,-.5323,.4949;-2.4057,.4293,.3536;-1.0664,-.6871,-1.9254;-1.0243,.2703,-1.7643;-.2112,-1.0353,-1.6281;1.2436,-1.709,-.4426;.7863,-1.6023,.4238;1.4941,-2.6353,-.5122;2.8894,.5357,-.4078;3.1947,.8444,-1.2654;2.4525,-.3241,-.5591; 1.3674094 0.9892025 0.9129937 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= 3.68D-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 -535.323358893339 -535.323358893 1 5.336078255995e+02 -2.056418902346e+03 5.923889508501e+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. 6392 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068007. 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= 3.02D+01 1.06D+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= 1.39D+00 2.15D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.17D-02 1.20D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.84D-05 6.83D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.24D-08 2.24D-05. 36 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 3.71D-11 6.11D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.23D-14 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 354 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 63.363 -1.492 61.025 -1.021 -1.437 59.734 71.260 -1.796 73.211 -1.228 -2.143 71.296 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1741.300S Mon Apr 24 07:28:19 2023 -19.15557 -19.14821 -19.13402 -19.12952 -19.12195 -19.11627 -19.11089 -1.04892 -1.03479 -1.02489 -1.02050 -1.01169 -0.99939 -0.99697 -0.57490 -0.55893 -0.54895 -0.54592 -0.52737 -0.52510 -0.52159 -0.45138 -0.43430 -0.41899 -0.40826 -0.39620 -0.38600 -0.36682 -0.35107 -0.34548 -0.33054 -0.32933 -0.32414 -0.31303 -0.30357 -0.01043 0.02594 0.02717 0.04123 0.07201 0.08824 0.09375 0.10381 0.10666 0.12642 0.13490 0.13851 0.15315 0.15561 0.16088 0.16695 0.17350 0.18477 0.19618 0.21046 0.21359 0.21998 0.22682 0.23218 0.23597 0.23775 0.24647 0.25051 0.25454 0.25640 0.26179 0.27135 0.27708 0.28761 0.30346 0.31092 0.36176 0.38882 0.41128 0.42204 0.44776 0.45638 0.48502 0.51080 0.51581 0.52451 0.53983 0.55263 0.56242 0.57121 0.57909 0.60249 0.61334 0.62513 0.63458 0.64113 0.88530 0.92180 0.93781 0.94616 0.95084 0.97794 0.98211 0.99912 1.00536 1.01686 1.01924 1.02340 1.03110 1.04554 1.05327 1.06584 1.07591 1.08297 1.08675 1.09631 1.13855 1.19487 1.23597 1.25371 1.27267 1.28464 1.28796 1.30313 1.32173 1.32778 1.35117 1.37420 1.38010 1.39383 1.40171 1.41122 1.45791 1.46768 1.48298 1.50982 1.53397 1.53918 1.55802 1.58459 1.58849 1.61633 1.63942 1.67630 1.69592 1.71302 1.74181 1.76353 1.78625 1.80610 1.81901 1.83158 2.00074 2.00728 2.02151 2.04184 2.11081 2.16608 2.17950 2.20673 2.27997 2.28288 2.29374 2.32511 2.37708 2.41035 2.46263 2.46870 2.49482 2.50426 2.61338 2.63427 2.64570 2.65807 2.69039 2.69695 2.72788 2.75022 2.82768 2.86088 3.04928 3.06052 3.07032 3.09314 3.10695 3.12188 3.12900 3.13530 3.14188 3.14932 3.16580 3.18186 3.19415 3.20653 3.27609 3.30297 3.30903 3.31829 3.34843 3.35018 3.37918 3.63257 3.67312 3.69867 3.70140 3.73116 3.74961 3.78778 3.87674 3.88545 3.89904 3.90699 3.91405 3.92284 3.94723 4.97348 4.98324 4.98983 5.00637 5.01772 5.03402 5.05824 5.34282 5.36265 5.39597 5.41661 5.43154 5.45925 5.46306 5.60918 5.62840 5.64549 5.65456 5.66938 5.69125 5.69606 49.85997 49.88526 49.90268 49.90839 49.91631 49.93126 49.94936 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 -0.663900 0.382270 0.320780 0.326675 -0.770884 0.304901 -0.768959 0.425013 0.417292 0.309517 -0.595276 0.310145 -0.652869 0.334735 0.351952 -0.682048 0.373903 0.290260 -0.638077 0.268109 0.356462 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 0.039151 -0.048690 -0.034429 0.041544 0.033817 -0.017886 -0.013506 -0.00000 7.36604712e-01 -4.66617310e-01 1.39770967e-01 6.33627936e+01 -1.49242459e+00 6.10246109e+01 -1.02113581e+00 -1.43691368e+00 5.97338569e+01 0.0002 0.0005 0.0008 2.5893 4.4463 5.8863 42.9637 59.7482 79.0055 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 42.9612 59.7471 79.0050 81.5497 96.4019 120.4094 165.3245 169.7943 181.0797 209.4726 219.7133 230.5679 235.0253 256.4861 289.2366 295.2513 310.6077 320.9318 333.4643 393.0621 419.6096 444.6538 484.4466 523.3866 568.2817 584.8291 600.0353 638.9394 673.3263 692.3025 705.6866 803.4573 828.5771 905.6765 995.2543 1119.6741 1636.7104 1648.6289 1654.8062 1660.4641 1678.1147 1715.1970 1737.9213 3081.2024 3267.2583 3419.8319 3556.7075 3570.1918 3609.0583 3668.1407 3700.0986 3705.1959 3745.8146 3877.3678 3879.8076 3885.7494 3890.3847 5.0237 5.3601 6.9661 6.6491 6.6711 4.4889 5.6426 5.2242 5.7259 5.6334 4.7761 1.1960 5.3355 4.5145 2.1026 1.6013 3.9372 1.3615 1.1121 1.0554 1.0624 1.0516 1.0594 1.0645 1.0595 1.0635 1.0578 1.0487 1.0612 1.0454 1.0763 1.0688 1.0470 1.0837 1.0482 1.0385 1.0751 1.0735 1.0713 1.0703 1.0743 1.0706 1.0678 1.0697 1.0663 1.0637 1.0613 1.0597 1.0571 1.0483 1.0691 1.0668 1.0819 1.0666 1.0666 1.0665 1.0698 0.0055 0.0113 0.0256 0.0261 0.0365 0.0383 0.0909 0.0887 0.1106 0.1456 0.1358 0.0375 0.1736 0.1750 0.1036 0.0822 0.2238 0.0826 0.0729 0.0961 0.1102 0.1225 0.1465 0.1718 0.2016 0.2143 0.2244 0.2522 0.2835 0.2952 0.3158 0.4065 0.4235 0.5237 0.6117 0.7671 1.6969 1.7190 1.7285 1.7386 1.7824 1.8557 1.9002 5.9837 6.7065 7.3297 7.9105 7.9579 8.1122 8.3109 8.6235 8.6286 8.9442 9.4477 9.4599 9.4877 9.5398 4.1897 0.8682 0.8656 1.5534 3.3813 0.0101 1.7910 0.3096 5.8990 5.3775 44.8809 148.2873 10.6870 16.6945 25.9964 29.5757 44.5257 49.0660 18.9717 42.7394 89.6005 7.5279 75.6016 27.6014 18.4342 143.5092 168.7456 17.8206 318.4462 182.2375 99.3226 564.3626 110.6591 3.9152 93.2787 86.6177 64.1359 138.5943 58.8011 46.2915 36.8016 70.0990 80.8735 928.5446 1248.9513 553.1530 180.6374 702.7061 389.5799 90.9789 136.8123 563.9395 537.8272 68.9220 75.8174 54.5507 81.0151 -0.01 0.02 -0.11 0.05 0.04 -0.00 -0.01 0.03 -0.08 -0.07 -0.01 0.09 -0.06 -0.03 -0.07 -0.06 -0.03 -0.08 0.07 0.01 -0.07 0.04 0.01 0.00 -0.03 -0.02 -0.12 0.14 -0.01 -0.07 -0.02 0.00 0.10 -0.04 -0.00 0.08 -0.21 -0.06 0.01 -0.21 -0.05 -0.04 -0.16 -0.01 -0.07 -0.01 0.11 -0.16 0.01 0.08 -0.14 -0.03 0.11 -0.19 0.23 -0.06 0.29 0.54 -0.06 0.41 0.14 0.01 0.11 0.00 -0.00 0.23 0.01 0.02 0.23 -0.01 -0.03 0.17 -0.08 0.03 0.06 0.29 -0.09 -0.15 0.35 -0.08 -0.22 -0.01 -0.07 -0.02 -0.01 -0.00 -0.00 0.18 -0.09 -0.01 -0.02 -0.15 -0.07 -0.01 0.11 0.05 0.08 0.10 -0.01 -0.16 -0.18 -0.00 -0.04 -0.18 -0.05 -0.15 -0.23 -0.06 -0.02 0.07 -0.08 -0.01 0.03 -0.08 0.15 0.11 -0.03 -0.10 0.16 -0.01 -0.26 0.28 -0.02 -0.11 0.17 -0.05 -0.09 0.18 0.09 -0.12 0.11 0.07 -0.07 0.21 0.14 0.23 -0.03 -0.03 0.00 0.02 -0.07 -0.07 0.01 -0.05 0.23 0.06 0.10 0.23 0.01 0.07 -0.04 0.08 -0.01 0.24 0.04 0.09 0.29 -0.06 -0.01 0.20 -0.06 -0.01 -0.01 0.06 -0.18 0.00 0.05 -0.14 -0.03 0.03 -0.15 -0.18 -0.14 -0.09 -0.03 -0.10 -0.01 -0.20 -0.14 -0.10 -0.24 -0.12 0.14 -0.01 -0.16 0.21 -0.23 -0.11 0.06 0.22 0.12 0.08 0.19 0.06 0.06 0.17 0.14 0.10 -0.10 -0.23 -0.12 0.07 -0.19 0.22 -0.04 -0.21 0.26 -0.07 0.23 0.04 -0.07 0.06 -0.03 0.12 -0.11 0.14 -0.07 0.22 0.04 -0.07 -0.19 -0.13 0.02 -0.19 -0.16 -0.07 -0.06 -0.20 -0.08 -0.08 -0.07 -0.10 -0.08 -0.13 -0.15 0.13 0.02 -0.11 0.20 0.03 -0.12 0.13 0.11 0.09 -0.03 -0.04 0.04 -0.02 -0.05 -0.03 0.03 -0.04 -0.05 -0.24 -0.09 0.00 -0.18 -0.02 0.00 -0.19 0.02 0.16 0.00 -0.02 0.02 0.01 -0.14 0.09 0.06 -0.04 -0.03 -0.12 0.31 0.01 -0.11 0.23 0.01 -0.11 -0.12 -0.09 -0.16 0.28 0.17 -0.05 0.01 0.09 -0.05 0.05 -0.06 0.10 -0.14 -0.16 0.11 -0.16 -0.06 0.20 -0.02 -0.15 0.24 0.11 -0.07 0.14 0.16 -0.19 0.23 -0.01 0.12 0.05 -0.07 -0.08 0.12 -0.12 0.03 0.09 -0.04 -0.02 -0.06 -0.01 -0.02 -0.02 -0.02 0.02 -0.06 0.00 -0.12 0.00 0.05 -0.14 0.01 0.17 -0.32 0.02 0.41 -0.00 -0.04 0.01 0.02 0.08 -0.01 -0.07 -0.00 0.08 -0.07 -0.05 -0.00 0.10 0.28 -0.00 0.40 0.25 -0.23 0.03 -0.23 -0.19 0.01 -0.22 -0.28 0.01 -0.17 -0.05 0.01 0.01 0.02 0.00 -0.00 0.02 0.07 0.03 0.03 0.02 0.03 0.01 0.02 0.03 0.01 0.01 0.03 0.01 -0.06 -0.10 -0.02 -0.04 -0.06 -0.01 -0.05 -0.13 -0.05 -0.22 -0.01 0.07 0.04 -0.16 0.01 0.05 -0.17 -0.04 0.04 0.12 0.02 0.03 0.06 0.02 0.04 -0.16 0.02 0.04 0.24 0.08 -0.05 0.06 0.08 0.05 0.05 0.01 -0.19 0.22 -0.22 -0.16 0.17 0.06 -0.19 0.12 -0.35 0.25 -0.17 0.10 0.15 -0.10 0.03 0.31 -0.16 0.24 -0.02 0.04 0.03 -0.11 0.04 0.00 0.09 -0.03 0.08 -0.16 -0.28 0.12 -0.11 -0.14 0.16 -0.18 -0.38 -0.05 0.12 0.01 -0.01 -0.01 0.00 0.00 0.09 0.04 0.04 0.05 0.33 -0.01 0.02 0.21 -0.02 -0.05 -0.10 0.07 0.10 0.49 0.07 0.04 0.00 -0.02 -0.07 0.00 -0.04 0.08 -0.05 0.09 0.09 -0.04 0.01 0.10 -0.03 0.07 -0.06 -0.03 -0.14 0.02 0.04 -0.12 -0.15 -0.05 -0.13 0.06 0.01 -0.03 0.02 0.14 0.00 0.08 0.02 -0.15 0.00 0.00 0.11 0.00 0.03 0.12 -0.05 -0.05 0.01 0.14 -0.02 -0.19 -0.03 0.35 -0.01 -0.00 0.40 0.17 0.01 0.02 0.00 0.03 -0.04 -0.08 -0.06 0.23 0.02 -0.04 0.08 0.02 0.07 -0.15 -0.15 -0.11 -0.13 -0.02 -0.26 -0.13 -0.01 -0.15 -0.10 -0.21 -0.23 -0.13 -0.10 0.11 -0.11 0.10 0.09 -0.05 0.08 0.24 -0.08 0.24 0.10 0.00 -0.05 -0.08 0.01 -0.11 0.10 -0.01 0.03 -0.05 0.16 0.20 -0.03 0.21 0.22 -0.04 0.12 0.13 -0.15 -0.01 0.10 -0.10 -0.02 -0.09 -0.12 -0.05 -0.23 -0.03 -0.06 0.17 -0.01 -0.05 0.19 -0.16 0.09 -0.05 -0.04 -0.02 0.19 -0.13 0.04 0.08 -0.11 0.03 0.03 0.09 0.02 -0.11 0.05 0.00 -0.02 0.06 0.01 -0.04 -0.04 -0.19 -0.12 0.03 -0.20 -0.09 -0.21 -0.23 -0.21 0.28 0.05 -0.12 0.15 0.06 -0.17 0.27 0.06 -0.10 0.11 -0.05 -0.20 0.11 -0.03 -0.20 0.12 -0.03 -0.16 -0.01 -0.05 -0.03 0.09 0.06 0.07 0.08 0.08 0.17 -0.04 -0.01 0.12 -0.02 -0.03 0.09 0.14 -0.00 0.01 -0.08 0.16 0.20 -0.04 -0.04 -0.04 0.02 -0.04 -0.03 0.00 -0.03 0.01 0.02 -0.03 0.01 -0.02 -0.06 0.04 -0.09 -0.22 -0.08 -0.02 -0.23 -0.05 -0.23 -0.25 -0.17 -0.05 0.28 0.11 0.23 0.34 0.24 0.13 0.23 -0.05 -0.01 -0.01 0.03 -0.04 0.07 -0.05 0.06 -0.04 0.00 0.03 0.02 -0.02 0.00 0.00 0.00 0.07 0.00 -0.05 -0.02 -0.00 0.04 -0.01 0.00 0.03 -0.01 -0.02 0.03 -0.04 -0.01 0.04 -0.00 0.01 -0.02 -0.02 0.01 -0.01 -0.01 -0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.01 -0.03 0.04 0.02 -0.01 0.05 0.05 -0.01 0.06 0.02 0.04 -0.06 -0.00 -0.05 0.89 -0.28 0.19 -0.02 0.01 -0.21 -0.06 0.05 0.03 -0.03 0.20 0.03 0.01 -0.03 -0.07 0.26 0.15 -0.16 -0.02 -0.19 0.03 -0.08 -0.23 -0.06 -0.04 -0.04 -0.16 -0.03 0.04 -0.23 -0.02 -0.09 0.03 -0.12 -0.05 -0.18 0.24 0.07 -0.12 0.19 0.08 -0.06 -0.12 0.09 0.16 -0.01 0.09 0.14 -0.13 0.00 0.09 -0.14 -0.11 0.13 -0.15 -0.07 0.13 -0.22 -0.13 0.13 0.14 0.12 -0.05 0.31 -0.09 -0.07 0.14 0.11 0.06 -0.01 0.07 -0.04 -0.02 -0.12 0.01 -0.06 0.20 0.17 0.20 0.06 -0.15 -0.02 -0.09 0.04 -0.09 -0.11 0.04 -0.11 0.01 0.23 -0.04 0.04 0.08 -0.01 -0.04 0.02 -0.28 -0.10 0.15 0.09 0.07 -0.18 0.11 0.07 -0.18 -0.08 0.02 0.16 -0.01 0.03 0.14 -0.02 -0.02 -0.06 0.16 0.01 -0.20 0.17 -0.02 -0.20 0.30 0.04 -0.15 -0.01 -0.10 0.01 -0.42 0.17 -0.04 -0.01 -0.09 -0.05 -0.16 0.07 -0.05 -0.13 0.09 -0.02 -0.19 0.02 -0.13 -0.09 -0.18 0.07 0.17 0.01 0.03 -0.29 0.03 0.57 -0.05 -0.02 -0.01 -0.07 -0.10 0.01 0.17 0.04 0.05 0.02 0.20 0.11 0.00 -0.04 0.04 0.30 -0.05 -0.07 0.00 -0.01 0.01 -0.11 0.01 -0.09 0.04 0.13 0.07 0.03 0.02 -0.00 0.03 -0.04 0.00 -0.26 -0.04 -0.22 0.03 -0.03 -0.04 0.06 -0.10 -0.05 0.08 -0.07 0.02 -0.08 0.02 -0.06 -0.04 0.05 -0.00 -0.09 0.02 -0.06 0.03 0.02 0.04 0.05 0.03 0.07 0.22 -0.01 -0.26 -0.07 0.00 -0.01 -0.08 -0.01 -0.00 0.05 0.07 0.07 -0.04 -0.04 -0.03 0.05 -0.03 0.07 -0.03 -0.02 0.11 0.03 0.00 -0.03 0.23 -0.04 0.16 -0.03 -0.26 -0.18 -0.05 -0.02 -0.04 -0.09 0.03 -0.06 0.63 0.14 0.38 0.05 -0.01 -0.01 -0.01 -0.01 -0.03 -0.13 0.08 -0.02 -0.16 0.02 -0.07 -0.14 0.04 -0.05 -0.04 0.07 0.07 -0.14 0.08 -0.17 0.07 -0.01 0.13 0.49 -0.02 -0.36 0.25 -0.05 0.07 0.28 -0.04 0.06 0.05 -0.06 0.16 0.21 -0.15 0.01 -0.17 0.06 -0.18 -0.18 0.07 -0.15 -0.02 -0.02 0.02 0.03 -0.05 0.18 -0.10 -0.11 0.12 -0.05 0.03 0.06 0.07 -0.02 0.12 -0.08 0.02 -0.05 0.05 -0.02 -0.02 -0.03 -0.03 -0.05 0.01 -0.00 0.02 0.03 -0.02 0.02 0.06 0.09 0.03 0.04 -0.10 -0.12 -0.10 -0.09 -0.01 -0.00 -0.02 -0.06 -0.43 -0.02 0.38 0.07 -0.03 0.01 0.06 -0.06 0.04 -0.02 0.06 -0.05 0.09 0.25 0.16 -0.06 0.02 -0.04 0.15 0.00 -0.14 0.00 0.04 0.04 0.08 0.03 0.02 -0.03 -0.06 0.00 -0.06 -0.00 -0.00 -0.00 -0.10 0.04 0.56 0.15 0.18 0.01 0.00 0.00 0.04 -0.05 -0.00 -0.19 0.10 0.01 0.02 0.01 0.02 0.03 0.11 -0.00 -0.03 -0.13 -0.25 0.00 0.00 -0.01 -0.02 -0.00 0.03 0.17 -0.04 -0.35 -0.02 -0.05 -0.02 -0.03 -0.05 0.01 -0.00 0.07 -0.00 0.00 0.66 0.35 0.03 0.00 -0.00 0.00 0.01 0.00 -0.01 -0.01 -0.01 -0.04 -0.02 0.06 -0.03 0.01 0.07 0.01 0.03 -0.00 0.06 -0.20 0.05 0.01 0.05 -0.28 -0.01 -0.00 0.01 -0.06 -0.13 -0.06 -0.06 -0.00 0.13 0.01 0.01 0.00 -0.01 -0.22 0.06 -0.20 0.07 0.02 -0.14 -0.16 0.02 -0.01 0.01 0.00 -0.11 -0.07 -0.21 0.00 -0.02 -0.02 -0.01 -0.08 -0.01 0.02 0.18 -0.04 0.06 0.14 0.07 0.01 -0.00 -0.00 0.21 -0.02 -0.12 -0.00 0.01 0.00 0.03 -0.02 0.17 -0.06 -0.08 0.06 -0.00 0.00 0.02 0.10 0.14 0.06 -0.11 -0.03 0.12 -0.00 -0.04 -0.00 0.06 0.52 0.22 0.05 0.03 -0.49 -0.01 0.03 -0.01 -0.00 -0.04 0.03 -0.04 0.05 0.02 0.23 0.45 -0.11 0.00 -0.03 0.00 0.06 0.06 0.29 0.00 -0.02 -0.01 0.01 -0.03 -0.03 0.02 -0.19 -0.01 -0.02 0.20 0.10 -0.01 0.01 0.00 -0.34 0.07 0.40 0.00 -0.01 -0.02 0.05 0.03 -0.27 -0.02 0.00 0.08 -0.00 -0.00 0.01 0.08 -0.04 0.06 0.08 0.02 -0.02 0.01 -0.03 -0.00 0.01 0.27 0.11 -0.04 0.04 -0.26 0.01 -0.01 0.01 -0.01 0.01 -0.03 -0.08 -0.08 -0.16 0.19 0.19 -0.04 0.01 -0.01 0.00 -0.21 -0.07 -0.02 -0.00 -0.02 0.01 -0.10 -0.14 0.22 -0.00 0.15 0.00 0.36 0.09 0.11 -0.02 0.01 -0.02 -0.03 0.03 0.16 -0.01 -0.00 0.00 0.22 -0.02 0.03 0.02 -0.18 -0.29 0.02 0.01 -0.02 -0.13 0.32 -0.13 -0.29 -0.10 0.31 -0.01 0.01 0.00 -0.04 -0.10 -0.05 0.16 -0.10 0.13 -0.00 0.02 0.00 0.00 0.01 0.01 0.04 0.04 0.05 0.10 -0.24 0.13 -0.02 -0.00 -0.00 0.40 0.14 0.12 -0.01 -0.03 -0.02 -0.08 0.01 0.18 -0.00 -0.33 0.00 0.22 0.17 0.11 0.00 0.01 -0.00 -0.02 -0.02 -0.29 0.01 -0.00 0.02 -0.26 0.04 -0.17 0.18 0.29 -0.15 -0.01 -0.01 -0.01 -0.12 0.17 -0.09 0.05 -0.02 0.30 0.00 -0.00 -0.00 -0.02 0.08 0.02 0.04 -0.01 -0.05 0.01 -0.00 0.00 0.08 0.02 0.11 -0.17 -0.08 -0.22 0.13 0.10 -0.02 0.01 -0.01 0.03 -0.10 -0.10 -0.23 -0.02 0.03 0.01 -0.13 -0.17 0.20 0.09 0.19 -0.09 0.37 -0.28 -0.10 -0.01 0.01 -0.02 0.15 0.02 0.14 0.00 -0.02 -0.00 -0.32 0.03 -0.20 0.10 0.34 0.15 -0.00 -0.02 0.01 -0.07 -0.15 -0.01 0.18 0.04 -0.10 0.00 -0.00 -0.00 0.02 0.03 0.02 -0.14 0.08 -0.05 -0.01 0.01 -0.00 0.10 0.44 0.00 0.27 -0.24 -0.29 0.10 -0.10 0.07 -0.00 0.00 -0.01 0.05 0.04 0.10 -0.02 0.01 0.01 -0.06 0.09 0.14 -0.07 -0.08 0.08 0.13 -0.17 -0.07 0.01 0.01 -0.00 -0.13 -0.01 -0.15 -0.01 0.00 -0.00 0.15 -0.03 0.18 -0.02 -0.17 -0.18 0.02 0.00 0.03 -0.08 -0.11 -0.01 -0.14 -0.02 -0.22 0.01 -0.03 0.01 -0.06 0.22 0.08 -0.26 0.14 -0.22 -0.00 0.01 0.00 0.08 0.15 0.08 0.06 -0.05 -0.07 -0.37 0.06 -0.14 -0.03 0.00 -0.02 0.29 0.12 0.12 -0.02 0.02 0.01 -0.08 -0.27 0.03 0.02 -0.26 -0.07 0.22 -0.06 -0.00 0.01 -0.01 -0.01 0.32 0.01 0.14 0.00 0.02 -0.00 0.14 0.01 -0.02 -0.23 -0.18 0.45 0.01 -0.00 -0.02 0.10 0.14 0.01 -0.05 -0.03 0.10 -0.00 -0.00 0.00 -0.03 -0.05 -0.03 -0.02 0.00 0.04 -0.01 -0.00 0.00 0.08 0.38 -0.01 0.22 -0.22 -0.25 -0.08 0.05 -0.04 0.02 -0.00 0.01 -0.11 -0.07 -0.14 0.02 -0.02 0.02 0.13 0.09 -0.22 -0.01 0.14 0.03 -0.36 0.02 -0.01 -0.00 -0.00 0.00 -0.03 0.01 0.07 0.01 -0.01 0.00 -0.23 0.02 -0.14 0.05 0.23 0.15 0.00 -0.01 -0.03 0.13 0.31 -0.00 -0.08 -0.06 0.37 -0.01 -0.01 0.01 -0.08 0.07 0.01 0.02 -0.02 -0.05 -0.00 -0.00 -0.02 0.34 0.04 0.56 -0.25 0.06 -0.03 -0.04 0.01 -0.01 -0.02 0.00 0.01 0.09 0.03 0.02 0.02 -0.00 0.01 0.08 -0.03 -0.15 0.22 -0.07 -0.31 -0.20 0.01 -0.01 -0.01 -0.00 0.00 0.14 0.00 0.05 -0.00 -0.00 0.02 0.09 0.01 -0.07 0.12 -0.02 -0.35 0.01 0.00 0.01 -0.02 0.03 -0.01 -0.15 -0.04 -0.01 -0.00 0.01 -0.01 0.03 -0.08 -0.02 -0.23 0.12 0.02 -0.00 0.00 0.01 -0.16 0.04 -0.28 0.21 -0.04 0.05 -0.06 0.06 -0.04 -0.01 -0.00 -0.00 0.10 -0.00 -0.13 0.01 0.01 0.00 0.03 -0.16 -0.13 -0.10 -0.00 0.12 -0.09 0.02 -0.00 -0.03 -0.01 0.00 0.52 -0.00 0.17 -0.01 0.00 0.04 0.20 0.06 -0.41 0.14 0.03 -0.39 -0.01 0.01 0.02 -0.07 -0.11 -0.00 0.02 0.02 -0.11 0.01 -0.01 0.00 -0.03 0.11 0.03 0.05 -0.02 -0.06 -0.01 -0.01 -0.00 -0.01 0.05 -0.03 0.24 0.09 0.29 -0.12 0.17 -0.12 0.00 0.01 -0.02 -0.04 0.02 0.07 -0.01 0.00 -0.01 -0.01 -0.16 -0.04 -0.03 -0.04 0.03 0.04 0.11 0.05 0.01 0.00 -0.02 0.14 0.04 0.31 0.02 -0.03 -0.01 -0.37 -0.10 0.59 0.14 0.14 -0.19 0.00 -0.00 0.00 -0.10 0.00 -0.06 -0.04 -0.02 0.02 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.17 0.09 -0.03 -0.02 -0.03 -0.03 0.08 0.06 0.11 0.30 0.19 0.48 0.17 -0.03 0.06 0.02 0.00 0.01 -0.14 -0.08 -0.16 -0.01 -0.01 -0.02 -0.06 0.10 0.13 -0.06 0.14 0.08 0.10 0.14 0.07 -0.01 -0.01 0.00 0.05 -0.02 -0.07 -0.01 0.01 -0.00 0.13 0.05 -0.29 -0.10 -0.03 0.23 0.03 -0.01 -0.01 -0.02 0.09 -0.04 -0.13 -0.06 0.05 0.02 0.00 0.00 -0.01 -0.09 -0.04 -0.42 0.22 -0.01 -0.02 -0.01 -0.02 0.21 0.25 0.28 0.29 0.03 0.20 0.33 0.00 0.09 -0.00 0.01 0.01 -0.03 -0.01 -0.04 -0.01 0.00 -0.01 -0.04 0.07 0.08 0.10 -0.00 -0.14 0.03 0.02 0.00 -0.03 -0.00 -0.00 0.20 -0.00 0.03 -0.00 0.00 -0.01 0.01 -0.02 0.11 -0.04 -0.05 0.05 -0.02 0.01 0.00 0.11 -0.08 0.08 0.16 0.06 -0.08 -0.03 -0.01 -0.01 0.01 0.11 0.05 0.54 -0.29 0.02 0.01 0.00 0.01 -0.07 -0.04 -0.11 -0.07 -0.01 -0.05 0.39 -0.04 0.13 -0.01 0.00 -0.01 0.06 0.03 0.04 -0.01 0.01 -0.01 -0.03 -0.16 -0.05 -0.05 -0.05 0.06 0.03 -0.07 -0.04 -0.03 0.01 0.00 0.14 0.00 -0.02 -0.00 -0.00 -0.01 -0.04 -0.02 0.12 0.03 -0.01 -0.11 -0.02 -0.01 -0.01 0.70 0.17 0.34 -0.04 -0.02 -0.01 0.01 0.01 0.01 -0.04 -0.12 -0.06 -0.19 0.10 0.03 0.00 0.01 0.02 -0.15 -0.10 -0.20 -0.09 -0.06 -0.15 0.46 0.03 0.11 -0.02 0.00 -0.00 0.10 0.05 0.05 0.03 -0.01 0.00 0.04 0.26 0.04 0.15 -0.08 -0.21 -0.24 0.01 -0.02 -0.04 -0.01 -0.00 0.39 -0.01 0.10 0.00 0.00 -0.02 -0.05 -0.02 0.16 -0.13 -0.10 0.25 0.02 0.00 -0.00 -0.31 -0.01 -0.17 -0.06 -0.03 0.09 0.01 -0.00 0.00 -0.01 -0.01 -0.01 -0.14 0.08 -0.02 0.02 0.00 -0.03 0.20 -0.02 0.30 -0.21 0.03 -0.09 0.19 0.01 0.05 0.01 -0.00 -0.03 0.08 0.03 0.05 0.01 0.00 0.00 0.03 -0.14 -0.09 -0.49 0.01 0.64 -0.11 0.01 -0.01 -0.02 0.00 0.01 0.15 -0.00 0.01 -0.00 -0.00 -0.01 -0.03 -0.01 0.06 -0.03 0.02 0.11 0.01 0.00 0.00 -0.17 -0.03 -0.09 -0.00 -0.00 0.03 -0.01 0.00 -0.01 0.03 -0.00 0.01 0.05 -0.02 0.02 0.00 0.00 -0.01 0.04 -0.06 0.08 -0.09 -0.00 -0.06 -0.25 0.09 -0.13 0.00 -0.00 -0.01 0.04 0.02 0.02 -0.01 -0.03 -0.01 -0.04 0.74 0.36 -0.13 0.01 0.16 0.06 -0.02 -0.00 0.00 -0.02 -0.02 0.21 -0.00 0.20 0.00 -0.00 0.01 -0.02 -0.00 0.00 0.05 0.04 -0.10 -0.01 -0.00 -0.00 0.21 0.04 0.11 0.01 0.01 -0.02 0.00 0.00 -0.00 0.00 -0.02 -0.01 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.05 -0.05 -0.05 0.03 0.03 -0.00 0.02 -0.01 -0.00 -0.00 -0.00 0.03 0.01 0.03 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 0.05 -0.01 0.02 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.00 -0.00 0.09 -0.01 0.04 0.03 0.09 0.03 0.00 0.01 -0.02 0.07 -0.21 0.05 -0.09 -0.04 0.18 -0.00 -0.03 -0.06 0.20 0.50 0.25 -0.18 -0.05 0.69 0.00 -0.02 -0.00 -0.01 0.15 -0.07 -0.08 0.06 0.07 0.01 -0.05 0.02 -0.02 -0.04 -0.01 0.36 0.15 0.26 -0.00 -0.00 0.01 0.04 0.04 -0.09 -0.00 0.62 -0.07 0.05 0.01 0.02 -0.00 0.00 -0.00 -0.01 0.00 0.04 -0.02 -0.01 -0.01 0.22 -0.03 0.09 0.07 0.22 0.06 -0.00 -0.02 0.02 -0.06 0.35 -0.07 0.12 0.05 -0.25 0.00 -0.00 -0.00 -0.00 0.02 0.01 0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.02 -0.00 0.01 0.01 0.02 -0.05 -0.08 0.02 -0.01 -0.02 -0.00 0.11 0.05 0.09 0.03 0.02 -0.03 -0.21 -0.24 0.50 0.00 0.21 -0.03 -0.38 -0.00 -0.06 0.01 0.01 -0.01 -0.05 0.01 0.07 -0.02 -0.01 -0.01 0.22 -0.02 0.06 0.07 0.21 0.04 0.00 0.03 -0.02 0.08 -0.39 0.07 -0.12 -0.05 0.28 -0.00 0.01 0.01 -0.05 -0.12 -0.06 0.04 0.02 -0.17 0.01 -0.01 0.00 -0.00 0.13 -0.06 -0.12 0.05 0.03 -0.04 -0.08 0.02 0.01 0.01 0.00 -0.11 -0.04 -0.08 0.03 0.01 -0.02 -0.19 -0.21 0.45 -0.00 -0.18 0.02 -0.39 0.03 -0.04 0.01 0.01 -0.01 -0.04 0.01 0.08 0.01 0.01 0.01 -0.13 0.02 -0.06 -0.05 -0.14 -0.03 -0.01 -0.03 0.02 -0.04 0.47 -0.08 0.14 0.06 -0.33 -0.00 -0.01 -0.01 0.05 0.13 0.06 -0.04 -0.02 0.18 -0.00 0.01 0.00 -0.00 -0.06 0.01 0.02 -0.03 -0.04 0.01 0.18 -0.07 0.01 0.03 0.01 -0.19 -0.07 -0.13 0.00 -0.00 0.00 0.00 0.01 -0.01 0.02 -0.37 0.01 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.05 -0.02 -0.16 -0.04 -0.03 -0.02 0.54 -0.06 0.22 0.17 0.54 0.14 -0.00 -0.01 0.01 -0.02 0.18 -0.03 0.07 0.02 -0.10 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 -0.01 0.03 -0.05 0.00 -0.00 0.61 -0.27 -0.52 0.27 0.21 0.00 0.22 -0.09 0.00 0.01 0.00 -0.04 -0.02 -0.04 -0.00 -0.00 0.00 0.02 0.05 -0.03 0.02 -0.09 0.01 0.04 -0.00 0.00 -0.00 -0.01 0.02 0.05 -0.03 -0.20 0.00 -0.00 0.00 -0.04 -0.00 0.01 0.00 -0.02 -0.02 0.00 0.01 -0.00 -0.00 -0.13 0.01 -0.03 -0.01 0.08 -0.00 -0.00 0.01 -0.04 -0.04 -0.03 0.05 -0.01 -0.12 -0.01 0.01 -0.00 0.00 -0.17 0.07 0.16 -0.08 -0.05 -0.01 0.60 -0.25 -0.01 -0.01 -0.00 0.10 0.04 0.07 0.01 0.00 -0.01 -0.07 -0.08 0.15 0.01 0.19 -0.02 -0.11 0.00 -0.01 -0.01 -0.03 0.05 0.11 -0.08 -0.59 0.01 0.00 0.00 -0.17 0.00 0.00 -0.02 -0.10 -0.05 -0.00 -0.00 0.00 0.01 0.05 0.00 0.01 0.00 -0.03 0.00 0.00 -0.00 0.01 0.01 0.01 -0.01 0.00 0.03 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.01 0.04 -0.03 -0.01 0.04 0.08 0.01 0.00 0.00 0.00 -0.01 0.00 -0.06 0.01 -0.02 0.90 -0.13 0.35 -0.09 -0.01 -0.07 0.00 0.03 -0.06 0.00 0.00 -0.00 0.01 -0.06 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.02 0.01 -0.00 -0.00 0.00 0.01 0.06 -0.01 -0.11 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 0.01 -0.00 0.00 0.00 0.10 -0.02 -0.05 -0.01 -0.05 0.04 -0.00 0.00 0.02 -0.05 -0.01 -0.04 -0.03 0.07 -0.02 -0.01 0.00 -0.00 0.11 -0.02 0.05 0.78 0.04 0.58 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.04 0.00 0.00 -0.00 0.00 0.01 0.05 0.00 -0.02 0.01 -0.00 -0.00 0.00 0.00 0.03 -0.00 -0.05 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.00 -0.01 -0.00 0.00 0.07 -0.01 -0.04 0.01 0.06 -0.04 0.01 -0.02 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.12 -0.02 0.06 0.02 -0.00 0.02 -0.01 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.05 -0.02 0.02 0.03 -0.00 -0.05 -0.44 0.11 0.84 0.03 -0.10 -0.02 0.00 0.01 0.00 0.01 0.01 -0.01 -0.07 -0.14 -0.03 -0.01 0.00 0.01 0.24 -0.05 -0.14 -0.01 -0.02 0.02 -0.21 0.35 0.79 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.07 0.01 -0.04 -0.03 -0.00 -0.02 0.00 -0.01 0.01 0.01 -0.02 -0.05 0.00 -0.04 -0.02 0.01 0.01 0.00 -0.00 -0.14 -0.02 -0.12 0.06 -0.04 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.01 0.01 0.00 0.02 0.02 -0.04 -0.12 -0.23 -0.04 -0.03 0.01 0.02 0.60 -0.12 -0.35 -0.04 -0.09 0.07 0.09 -0.15 -0.34 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.02 -0.01 0.01 -0.08 0.00 -0.06 0.00 0.00 -0.01 -0.01 0.01 0.02 -0.00 0.03 0.01 0.00 -0.01 -0.00 0.00 0.07 0.01 -0.02 0.01 -0.01 -0.00 0.00 0.01 0.07 -0.02 -0.13 -0.00 0.00 0.00 0.01 0.03 0.01 0.04 0.04 -0.09 -0.23 -0.48 -0.08 -0.03 0.02 0.01 0.51 -0.11 -0.30 -0.06 -0.15 0.10 -0.01 0.02 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.04 0.00 -0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.07 -0.03 0.02 0.00 -0.00 -0.00 -0.04 0.01 0.08 0.00 0.01 -0.00 -0.02 -0.04 -0.01 -0.04 -0.05 0.10 0.34 0.67 0.10 0.00 -0.00 0.00 -0.01 0.00 0.01 0.01 0.02 -0.01 -0.04 0.07 0.15 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.02 0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.00 -0.38 0.03 -0.03 -0.04 -0.02 0.01 0.76 0.11 0.42 -0.20 0.14 -0.00 0.00 0.00 0.01 -0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.03 -0.05 -0.01 -0.02 -0.04 0.03 0.14 -0.05 -0.07 0.18 0.62 -0.38 0.02 -0.01 -0.08 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.06 0.01 -0.03 0.05 -0.00 0.04 0.00 0.01 -0.02 -0.00 0.04 0.00 -0.01 -0.56 0.06 0.01 0.01 0.00 0.00 -0.17 -0.02 -0.15 0.07 -0.05 -0.00 -0.00 0.00 0.02 -0.01 -0.04 -0.01 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.03 0.07 0.01 -0.02 -0.03 0.02 0.10 -0.04 -0.05 0.15 0.50 -0.31 -0.02 0.01 0.07 0.00 -0.00 0.00 -0.01 0.03 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 0.01 -0.03 0.00 -0.05 0.00 0.01 0.71 -0.08 -0.01 -0.00 -0.01 -0.00 0.16 0.02 0.23 -0.10 0.07 -0.00 -0.00 0.00 0.03 -0.01 -0.05 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.03 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.03 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.03 -0.00 0.03 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.13 0.02 -0.04 0.05 -0.01 -0.03 -0.56 -0.09 0.70 -0.29 0.24 -0.00 0.00 0.00 0.03 -0.01 -0.06 0.01 -0.03 0.00 0.00 0.00 0.00 0.01 0.01 -0.03 -0.04 -0.07 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.03 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.05 -0.25 0.50 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.02 -0.01 0.01 0.02 -0.05 -0.01 -0.02 -0.01 0.05 -0.22 0.78 0.08 -0.00 -0.00 0.00 0.02 0.02 -0.05 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.01 0.03 -0.02 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.02 -0.05 0.03 0.01 -0.01 0.00 0.00 0.00 -0.07 -0.37 0.73 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.03 0.01 0.03 0.01 -0.06 0.15 -0.54 -0.05 0.00 0.00 -0.00 -0.02 -0.02 0.05 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.02 -0.06 0.02 -0.25 0.93 -0.24 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.05 -0.03 -0.03 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.03 0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.02 -0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.07 0.01 0.02 0.03 -0.05 -0.32 -0.33 0.87 -0.06 -0.13 -0.05 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 298.150 1.00000 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 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 126.07395 1319.82511 1824.44069 1976.72908 0.99952 -0.02746 -0.01439 0.02617 0.99615 -0.08369 0.01663 0.08328 0.99639 asymmetric 1 0.06563 0.04747 0.04382 1.36741 0.98920 0.91299 464551.1 61.81 85.96 113.67 117.33 138.70 173.24 237.87 244.30 260.53 301.38 316.12 331.74 338.15 369.03 416.15 424.80 446.90 461.75 479.78 565.53 603.72 639.76 697.01 753.04 817.63 841.44 863.32 919.29 968.77 996.07 1015.33 1156.00 1192.14 1303.07 1431.95 1610.96 2354.86 2372.01 2380.90 2389.04 2414.43 2467.79 2500.48 4433.16 4700.86 4920.38 5117.31 5136.71 5192.63 5277.64 5323.62 5330.95 5389.39 5578.67 5582.18 5590.73 5597.40 0.176938 0.193448 0.194392 0.134860 -535.146421 -535.129911 -535.128967 -535.188499 121.390 56.725 125.294 0.000 0.000 0.000 0.889 2.981 40.409 0.889 2.981 29.944 119.613 50.764 54.942 1 0.595 1.980 5.118 2 0.597 1.973 4.466 3 0.600 1.963 3.915 4 0.600 1.962 3.853 5 0.603 1.952 3.526 6 0.609 1.932 3.094 7 0.624 1.885 2.488 8 0.625 1.880 2.438 9 0.630 1.865 2.317 10 0.642 1.826 2.048 11 0.647 1.811 1.961 12 0.652 1.794 1.875 13 0.655 1.787 1.840 14 0.666 1.752 1.686 15 0.686 1.694 1.478 16 0.689 1.683 1.444 17 0.699 1.653 1.359 18 0.706 1.633 1.305 19 0.715 1.609 1.243 20 0.760 1.485 0.989 21 0.782 1.428 0.893 22 0.804 1.373 0.812 23 0.841 1.285 0.698 24 0.878 1.198 0.602 25 0.924 1.100 0.508 26 0.942 1.064 0.476 27 0.958 1.032 0.450 0.930309e-62 -62.031373 -142.832514 0.226186e+20 19.354466 44.565304 0.214088e-75 -75.669407 -174.235248 1 0.481490e+01 0.682588 1.571716 2 0.345638e+01 0.538622 1.240222 3 0.260711e+01 0.416160 0.958243 4 0.252476e+01 0.402220 0.926146 5 0.213033e+01 0.328446 0.756276 6 0.169703e+01 0.229688 0.528877 7 0.122081e+01 0.086647 0.199512 8 0.118696e+01 0.074437 0.171397 9 0.110877e+01 0.044841 0.103250 10 0.948372e+00 -0.023021 -0.053008 11 0.900388e+00 -0.045570 -0.104929 12 0.854018e+00 -0.068533 -0.157803 13 0.836170e+00 -0.077705 -0.178923 14 0.758580e+00 -0.119999 -0.276307 15 0.661440e+00 -0.179510 -0.413337 16 0.645828e+00 -0.189883 -0.437222 17 0.608568e+00 -0.215691 -0.496646 18 0.585412e+00 -0.232538 -0.535439 19 0.559120e+00 -0.252495 -0.581391 20 0.455746e+00 -0.341277 -0.785820 21 0.418583e+00 -0.378218 -0.870880 22 0.387332e+00 -0.411916 -0.948472 23 0.343913e+00 -0.463552 -1.067368 24 0.307443e+00 -0.512235 -1.179464 25 0.271285e+00 -0.566574 -1.304586 26 0.259297e+00 -0.586203 -1.349782 27 0.248842e+00 -0.604076 -1.390937 0.520513e+06 5.716431 13.162570 1 0.534079e+01 0.727606 1.675374 2 0.399236e+01 0.601229 1.384382 3 0.315462e+01 0.498948 1.148869 4 0.307379e+01 0.487675 1.122913 5 0.268822e+01 0.429464 0.988878 6 0.226915e+01 0.355863 0.819406 7 0.181923e+01 0.259888 0.598414 8 0.178797e+01 0.252361 0.581083 9 0.171629e+01 0.234591 0.540166 10 0.157211e+01 0.196482 0.452416 11 0.152990e+01 0.184664 0.425204 12 0.148962e+01 0.173075 0.398521 13 0.147426e+01 0.168574 0.388155 14 0.140854e+01 0.148769 0.342553 15 0.132916e+01 0.123576 0.284545 16 0.131676e+01 0.119506 0.275173 17 0.128763e+01 0.109790 0.252800 18 0.126988e+01 0.103761 0.238919 19 0.125008e+01 0.096937 0.223205 20 0.117654e+01 0.070606 0.162577 21 0.115208e+01 0.061484 0.141571 22 0.113248e+01 0.054029 0.124407 23 0.110686e+01 0.044092 0.101525 24 0.108696e+01 0.036213 0.083384 25 0.106885e+01 0.028919 0.066588 26 0.106324e+01 0.026630 0.061317 27 0.105850e+01 0.024691 0.056853 0.100000e+01 0.000000 0.000000 0.556406e+08 7.745392 17.834424 0.780984e+06 5.892642 13.568310 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8723 -1.1860 0.3553 2.2446 -53.4493 -36.9159 -46.3696 -8.7080 -7.4878 -9.0802 -7.8710 8.6624 -0.7914 -8.7080 -7.4878 -9.0802 14.4787 -10.8466 29.8155 1.3455 10.1632 -20.7798 13.0002 -5.8647 -9.5399 0.2969 -927.7776 -380.0253 -397.7263 -31.8300 -41.2779 -77.9369 -38.6438 -46.1389 -63.9298 -188.1737 -193.7860 -144.4225 -17.1745 -10.6045 -8.1250 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3233589 1.225E-9 1.359E-5 0.1769382 0.1934475 -535.1299114 -535.1289672 -535.1884986 -6.5847714,5.3823317,1.2024397,9.8966677,3.4367244,-3.1422287 C01 [X(H14O7)] -0.4925237 -0.3610015 0.6379282 -0.8665357 0.0308523 0.083335 0.0275992 -0.6541602 -0.0567713 0.0826006 -0.0476948 -0.8327551 0.2719687 -0.0551958 0.0632221 -0.0420321 0.2887055 -0.0221779 0.0186922 -0.0529648 0.7145445 0.3035529 -0.0175134 0.0194461 -0.0274021 0.510102 0.096096 0.0304683 0.1337312 0.2941863 0.3795508 -0.0202764 0.12709 -0.0429973 0.2940377 0.0114102 0.1333772 0.0497417 0.5779934 -0.923161 -0.0760954 0.1234009 -0.00873 -0.610274 -0.0053556 0.0944179 0.0165175 -0.7592212 0.2975755 0.0471314 0.0011602 -0.0101632 0.1692211 0.0206189 0.0122392 -0.0034129 0.3242012 -0.9267539 -0.0223906 0.090374 0.0087192 -0.7102861 0.0784944 0.1698542 0.1135893 -0.8067029 0.9034144 0.1090599 -0.358401 0.097768 0.2839636 -0.0738157 -0.3581346 -0.078698 0.4233786 0.8635604 0.0795972 -0.2933027 0.0807086 0.2292394 -0.0243617 -0.2711218 -0.0293106 0.4089141 0.2912804 -0.0119304 0.013639 -0.0359953 0.2840134 -0.0316355 -0.0409558 -0.0580027 0.2280466 -0.8736646 -0.0239874 0.1118729 -0.0060754 -0.6327192 0.0138384 0.1115428 -0.0041585 -0.829187 0.2620767 -0.0017946 -0.0201396 0.0190078 0.4710135 0.0786378 -0.0163613 0.0453813 0.3596707 -0.7033855 -0.0704307 -0.1058834 -0.0962655 -0.6458391 0.0491907 -0.1476623 0.0833625 -0.8144106 0.3157377 -0.0088138 0.0708213 -0.0329138 0.4236173 -0.1004966 0.090205 -0.1314368 0.347108 0.4494033 0.0808392 -0.0639508 0.1210703 0.2906056 -0.0822416 -0.054111 -0.0561372 0.3528886 -0.7285738 0.0991523 -0.0165538 0.0703418 -0.5907631 -0.0380746 0.0114896 0.0023698 -0.8946685 0.3681412 -0.0473326 0.2105025 -0.0479324 0.2314576 -0.0728587 0.1831709 -0.0752216 0.7698272 0.3043324 -0.0587536 -0.0026423 -0.0277069 0.207464 0.0100734 -0.0204042 -0.0368548 0.3107374 -0.479627 0.0477233 0.1512021 0.0230891 -0.7618501 -0.0534028 0.1373563 -0.0263873 -0.8373048 0.2337508 -0.0209994 -0.1080796 0.0116716 0.2968882 0.0226109 -0.0749694 -0.0101024 0.2841202 0.2573561 -0.0588414 -0.0971129 -0.0817617 0.6255632 0.1802214 -0.0916937 0.1656889 0.3786331 59.7853732|1.7926651|60.8733738|-1.3838842|-0.1469042|63.4625144 -0.000009784 0.000001747 -0.000027406 0.000011545 -0.000025358 -0.000006680 -0.000015631 0.000001912 0.000016864 -0.000004426 0.000028781 0.000007416 -0.000030678 0.000009450 -0.000007244 -0.000000505 -0.000009868 0.000003620 -0.000003617 -0.000000273 -0.000020885 0.000001185 0.000004277 0.000000861 0.000033486 0.000008345 -0.000014064 0.000006108 0.000007184 0.000015571 0.000024915 -0.000007082 0.000011992 -0.000004657 0.000002360 0.000004887 -0.000021031 -0.000018621 -0.000003604 0.000000755 -0.000009336 0.000000704 0.000016665 0.000002824 0.000000248 -0.000008356 -0.000019605 -0.000024815 0.000009669 0.000004919 0.000013266 0.000000798 0.000019682 0.000013977 0.000001306 0.000024194 0.000009289 -0.000000108 -0.000019204 0.000001454 -0.000007639 -0.000006329 0.000004548 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:-1.3093,1.6166,-.151;-1.3019,1.5659,.8249;-1.6144,.7409,-.4409;1.424,-1.1493,-1.5395;1.1654,1.6721,-1.1613;1.4741,2.5502,-1.4013;-1.4514,-1.1768,-.8753;-.6615,-1.1451,-1.4921;.2533,1.7776,-.7833;-2.1392,-1.687,-1.3131;.7841,-.9309,-2.2481;.897,.0329,-2.3112;2.1938,-.6913,.1439;2.0403,.2463,-.0603;1.5064,-.9301,.7855;-.2523,-1.4692,1.5549;-.7736,-1.4994,.7191;-.324,-2.3396,1.9585;-1.0879,.9863,2.5654;-.4953,1.4026,3.1973;-.745,.0853,2.4115; 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:-1.3093,1.6166,-.151;-1.3019,1.5659,.8249;-1.6144,.7409,-.4409;1.424,-1.1493,-1.5395;1.1654,1.6721,-1.1613;1.4741,2.5502,-1.4013;-1.4514,-1.1768,-.8753;-.6615,-1.1451,-1.4921;.2533,1.7776,-.7833;-2.1392,-1.687,-1.3131;.7841,-.9309,-2.2481;.897,.0329,-2.3112;2.1938,-.6913,.1439;2.0403,.2463,-.0603;1.5064,-.9301,.7855;-.2523,-1.4692,1.5549;-.7736,-1.4994,.7191;-.324,-2.3396,1.9585;-1.0879,.9863,2.5654;-.4953,1.4026,3.1973;-.745,.0853,2.4115; 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/ CONF20 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 395.1175149674 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) -0.0187479646 0.000000 0.977218 0.000000 0.971590 1.542889 0.000000 4.129136 4.515959 3.743266 0.000000 2.673575 3.169185 3.018831 2.858409 0.000000 3.190955 3.691994 3.706029 3.702473 0.961234 0.000000 2.889280 3.230428 1.973014 2.951324 3.878888 4.767156 0.000000 3.137703 3.623291 2.360070 2.086114 3.373948 4.268966 1.002707 0.000000 1.693326 2.247113 2.163333 3.241808 0.992975 1.571417 3.412123 3.143404 0.000000 3.599096 3.981731 2.632713 3.610729 4.714607 5.569388 0.961817 1.584114 4.243608 0.000000 3.907712 4.475375 3.437117 0.979466 2.846448 3.648474 2.634881 1.645349 3.124629 3.160980 0.000000 3.470174 4.125522 3.210310 1.506982 2.020183 2.738169 3.006661 2.118336 2.406758 3.629448 0.972473 0.000000 4.205339 4.216436 4.110357 1.906891 2.889083 3.662401 3.816025 3.321934 3.274208 4.678605 2.786827 2.869424 0.000000 3.620201 3.700708 3.707566 2.124970 2.002653 2.725275 3.857650 3.359418 2.461903 4.772380 2.783922 2.533571 0.971745 0.000000 3.910382 3.757437 3.746412 2.336793 3.267694 4.110464 3.401207 3.151809 3.370888 4.274118 3.118433 3.299728 0.970095 1.544104 0.000000 3.680955 3.293416 3.274545 3.533801 4.388103 5.279721 2.725651 3.091389 4.032877 3.439932 3.978259 4.303887 2.929045 3.287527 1.993944 0.000000 3.279256 3.112321 2.659193 3.170741 4.165824 5.093885 1.762318 2.242256 3.748338 2.455629 3.399116 3.784354 3.128757 3.401887 2.350971 0.985449 0.000000 4.590434 4.182621 4.112320 4.087606 5.295770 6.199336 3.263993 3.667094 4.980103 3.797916 4.572503 5.034833 3.514089 4.043792 2.590976 0.962076 1.563359 0.000000 2.797272 1.846871 3.061803 5.265060 4.408605 4.974370 4.080347 4.603002 3.693004 4.826428 5.509042 5.350613 4.409886 4.150607 3.683891 2.783669 3.112233 3.466008 0.000000 3.452484 2.511122 3.863506 5.712621 4.672081 5.132575 4.914669 5.339413 4.067719 5.708991 6.060944 5.844481 4.575887 4.287031 3.907076 3.317236 3.826300 3.945621 0.961219 0.000000 3.038030 2.240468 3.053117 4.673295 4.351159 5.053507 3.590970 4.093786 3.750595 4.354051 5.008276 5.000235 3.792285 3.727432 2.957005 1.842031 2.318668 2.502492 0.976240 1.554084 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:.776,1.6114,1.0758;1.5975,1.3977,.5916;.5505,.7946,1.551;-2.1868,-.8618,-.3922;-1.3142,1.8541,-.5736;-1.5423,2.7624,-.7905;-.1876,-1.0217,1.773;-1.1038,-.881,1.3907;-.5202,1.8879,.0218;-.2937,-1.4563,2.6244;-2.4392,-.5323,.4949;-2.4057,.4293,.3536;-1.0664,-.6871,-1.9254;-1.0243,.2703,-1.7643;-.2112,-1.0353,-1.6281;1.2436,-1.709,-.4426;.7863,-1.6023,.4238;1.4941,-2.6353,-.5122;2.8894,.5357,-.4078;3.1947,.8444,-1.2654;2.4525,-.3241,-.5591; 1.3674094 0.9892025 0.9129937 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= 3.68D-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 -535.323358893333 -535.323358893 1 5.336078304227e+02 -2.056418903699e+03 5.923889473805e+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. PT26.400S Mon Apr 24 07:28:23 2023 -19.15557 -19.14821 -19.13402 -19.12952 -19.12195 -19.11627 -19.11089 -1.04892 -1.03479 -1.02489 -1.02050 -1.01169 -0.99939 -0.99697 -0.57490 -0.55893 -0.54895 -0.54592 -0.52737 -0.52510 -0.52159 -0.45138 -0.43430 -0.41899 -0.40826 -0.39620 -0.38600 -0.36682 -0.35107 -0.34548 -0.33054 -0.32933 -0.32414 -0.31303 -0.30357 -0.01043 0.02594 0.02717 0.04123 0.07201 0.08824 0.09375 0.10381 0.10666 0.12642 0.13490 0.13851 0.15315 0.15561 0.16088 0.16695 0.17350 0.18477 0.19618 0.21046 0.21359 0.21998 0.22682 0.23218 0.23597 0.23775 0.24647 0.25051 0.25454 0.25640 0.26179 0.27135 0.27708 0.28761 0.30346 0.31092 0.36176 0.38882 0.41128 0.42204 0.44776 0.45638 0.48502 0.51080 0.51581 0.52451 0.53983 0.55263 0.56242 0.57121 0.57909 0.60249 0.61334 0.62513 0.63458 0.64113 0.88530 0.92180 0.93781 0.94616 0.95084 0.97794 0.98211 0.99912 1.00536 1.01686 1.01924 1.02340 1.03110 1.04554 1.05327 1.06584 1.07591 1.08297 1.08675 1.09631 1.13855 1.19487 1.23597 1.25371 1.27267 1.28464 1.28796 1.30313 1.32173 1.32778 1.35117 1.37420 1.38010 1.39383 1.40171 1.41122 1.45791 1.46768 1.48298 1.50982 1.53397 1.53918 1.55802 1.58459 1.58849 1.61633 1.63942 1.67630 1.69592 1.71302 1.74181 1.76353 1.78625 1.80610 1.81901 1.83158 2.00074 2.00728 2.02151 2.04184 2.11081 2.16608 2.17950 2.20673 2.27996 2.28288 2.29374 2.32511 2.37708 2.41035 2.46263 2.46870 2.49482 2.50426 2.61338 2.63427 2.64570 2.65807 2.69039 2.69695 2.72788 2.75022 2.82768 2.86088 3.04928 3.06052 3.07032 3.09314 3.10695 3.12188 3.12900 3.13530 3.14188 3.14932 3.16580 3.18186 3.19415 3.20653 3.27609 3.30297 3.30903 3.31829 3.34843 3.35018 3.37918 3.63257 3.67312 3.69867 3.70140 3.73116 3.74961 3.78778 3.87674 3.88545 3.89904 3.90699 3.91405 3.92284 3.94723 4.97348 4.98324 4.98983 5.00636 5.01772 5.03402 5.05824 5.34282 5.36265 5.39597 5.41661 5.43154 5.45925 5.46306 5.60918 5.62840 5.64549 5.65456 5.66938 5.69125 5.69606 49.85997 49.88526 49.90268 49.90839 49.91631 49.93126 49.94936 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 -0.663900 0.382271 0.320780 0.326675 -0.770884 0.304901 -0.768959 0.425013 0.417292 0.309517 -0.595276 0.310145 -0.652869 0.334735 0.351952 -0.682048 0.373903 0.290260 -0.638077 0.268109 0.356462 -0.00000 1.8723 -1.1860 0.3553 2.2446 -53.4493 -36.9159 -46.3696 -8.7080 -7.4878 -9.0802 -7.8710 8.6624 -0.7914 -8.7080 -7.4878 -9.0802 14.4787 -10.8466 29.8156 1.3455 10.1632 -20.7798 13.0002 -5.8647 -9.5399 0.2969 -927.7775 -380.0253 -397.7262 -31.8300 -41.2779 -77.9369 -38.6438 -46.1389 -63.9298 -188.1737 -193.7859 -144.4225 -17.1745 -10.6045 -8.1250 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF20 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3233589 RMSD=1.899e-09 Dipole=-0.4925235,-0.3610017,0.6379285 Quadrupole=-6.5847694,5.3823307,1.2024388,9.896669,3.4367238,-3.1422292 PG=C01 [X(H14O7)] 0 -1.3093145477 1.6166190562 -0.1509702579 0 -1.3018857168 1.5659470203 0.824905319 0 -1.6143808822 0.7408973971 -0.44085354 0 1.4240491438 -1.1493226499 -1.5395141892 0 1.1653884675 1.672122128 -1.1613010973 0 1.474053545 2.5502330607 -1.4013381741 0 -1.4514352356 -1.1767760329 -0.8753213654 0 -0.6615222404 -1.1450530826 -1.4921300812 0 0.2532572939 1.777566256 -0.7832818323 0 -2.1392308911 -1.6870383722 -1.3131128945 0 0.7840956477 -0.930901874 -2.2481082574 0 0.896963377 0.0329391911 -2.3111565896 0 2.1937627706 -0.6912728638 0.1439241843 0 2.0402871191 0.2462873218 -0.0603175712 0 1.5064330184 -0.9300758001 0.7855116788 0 -0.2523295541 -1.4692102286 1.5548636315 0 -0.7735980055 -1.4993850862 0.7191139022 0 -0.3240276924 -2.3395736001 1.9584927907 0 -1.0879377474 0.9862908731 2.5653529589 0 -0.4953020644 1.4025956447 3.1973458207 0 -0.7450212709 0.0853007598 2.4115013518 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:-1.3093,1.6166,-.151;-1.3019,1.5659,.8249;-1.6144,.7409,-.4409;1.424,-1.1493,-1.5395;1.1654,1.6721,-1.1613;1.4741,2.5502,-1.4013;-1.4514,-1.1768,-.8753;-.6615,-1.1451,-1.4921;.2533,1.7776,-.7833;-2.1392,-1.687,-1.3131;.7841,-.9309,-2.2481;.897,.0329,-2.3112;2.1938,-.6913,.1439;2.0403,.2463,-.0603;1.5064,-.9301,.7855;-.2523,-1.4692,1.5549;-.7736,-1.4994,.7191;-.324,-2.3396,1.9585;-1.0879,.9863,2.5654;-.4953,1.4026,3.1973;-.745,.0853,2.4115; 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/ CONF20 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 395.1175149674 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) -0.0187479646 0.000000 0.977218 0.000000 0.971590 1.542889 0.000000 4.129136 4.515959 3.743266 0.000000 2.673575 3.169185 3.018831 2.858409 0.000000 3.190955 3.691994 3.706029 3.702473 0.961234 0.000000 2.889280 3.230428 1.973014 2.951324 3.878888 4.767156 0.000000 3.137703 3.623291 2.360070 2.086114 3.373948 4.268966 1.002707 0.000000 1.693326 2.247113 2.163333 3.241808 0.992975 1.571417 3.412123 3.143404 0.000000 3.599096 3.981731 2.632713 3.610729 4.714607 5.569388 0.961817 1.584114 4.243608 0.000000 3.907712 4.475375 3.437117 0.979466 2.846448 3.648474 2.634881 1.645349 3.124629 3.160980 0.000000 3.470174 4.125522 3.210310 1.506982 2.020183 2.738169 3.006661 2.118336 2.406758 3.629448 0.972473 0.000000 4.205339 4.216436 4.110357 1.906891 2.889083 3.662401 3.816025 3.321934 3.274208 4.678605 2.786827 2.869424 0.000000 3.620201 3.700708 3.707566 2.124970 2.002653 2.725275 3.857650 3.359418 2.461903 4.772380 2.783922 2.533571 0.971745 0.000000 3.910382 3.757437 3.746412 2.336793 3.267694 4.110464 3.401207 3.151809 3.370888 4.274118 3.118433 3.299728 0.970095 1.544104 0.000000 3.680955 3.293416 3.274545 3.533801 4.388103 5.279721 2.725651 3.091389 4.032877 3.439932 3.978259 4.303887 2.929045 3.287527 1.993944 0.000000 3.279256 3.112321 2.659193 3.170741 4.165824 5.093885 1.762318 2.242256 3.748338 2.455629 3.399116 3.784354 3.128757 3.401887 2.350971 0.985449 0.000000 4.590434 4.182621 4.112320 4.087606 5.295770 6.199336 3.263993 3.667094 4.980103 3.797916 4.572503 5.034833 3.514089 4.043792 2.590976 0.962076 1.563359 0.000000 2.797272 1.846871 3.061803 5.265060 4.408605 4.974370 4.080347 4.603002 3.693004 4.826428 5.509042 5.350613 4.409886 4.150607 3.683891 2.783669 3.112233 3.466008 0.000000 3.452484 2.511122 3.863506 5.712621 4.672081 5.132575 4.914669 5.339413 4.067719 5.708991 6.060944 5.844481 4.575887 4.287031 3.907076 3.317236 3.826300 3.945621 0.961219 0.000000 3.038030 2.240468 3.053117 4.673295 4.351159 5.053507 3.590970 4.093786 3.750595 4.354051 5.008276 5.000235 3.792285 3.727432 2.957005 1.842031 2.318668 2.502492 0.976240 1.554084 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:.776,1.6114,1.0758;1.5975,1.3977,.5916;.5505,.7946,1.551;-2.1868,-.8618,-.3922;-1.3142,1.8541,-.5736;-1.5423,2.7624,-.7905;-.1876,-1.0217,1.773;-1.1038,-.881,1.3907;-.5202,1.8879,.0218;-.2937,-1.4563,2.6244;-2.4392,-.5323,.4949;-2.4057,.4293,.3536;-1.0664,-.6871,-1.9254;-1.0243,.2703,-1.7643;-.2112,-1.0353,-1.6281;1.2436,-1.709,-.4426;.7863,-1.6023,.4238;1.4941,-2.6353,-.5122;2.8894,.5357,-.4078;3.1947,.8444,-1.2654;2.4525,-.3241,-.5591; 1.3674094 0.9892025 0.9129937 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= 3.68D-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 -535.323358893332 -535.323358893 1 5.336078304227e+02 -2.056418903699e+03 5.923889473805e+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 7.1685 172.96 0.0315 0.000 35 36 0.69802 -535.059922726 2 Singlet-A 7.4062 167.41 0.0237 0.000 34 36 0.69320 3 Singlet-A 7.7189 160.62 0.0681 0.000 31 36 0.13405 33 36 0.66569 4 Singlet-A 7.7817 159.33 0.0193 0.000 31 36 0.64291 31 38 -0.12069 33 36 -0.15130 5 Singlet-A 7.8409 158.13 0.0331 0.000 32 36 0.65404 32 37 -0.19269 6 Singlet-A 8.0603 153.82 0.0597 0.000 29 36 -0.11579 30 36 0.65194 30 38 0.13240 35 37 -0.10527 7 Singlet-A 8.1506 152.12 0.0258 0.000 29 36 0.32226 30 36 0.14428 35 37 0.54079 35 38 0.23950 8 Singlet-A 8.2154 150.92 0.0613 0.000 29 36 0.56109 35 37 -0.27507 35 38 -0.24893 9 Singlet-A 8.3202 149.02 0.0003 0.000 35 37 -0.33126 35 38 0.59531 10 Singlet-A 8.4042 147.53 0.0234 0.000 32 36 -0.13527 32 37 -0.14021 33 37 0.10533 34 37 0.47091 34 38 0.42857 11 Singlet-A 8.4317 147.05 0.0069 0.000 31 36 -0.16827 31 38 -0.11526 31 39 0.10271 34 37 -0.42642 34 38 0.47437 34 39 -0.13103 12 Singlet-A 8.5363 145.24 0.0226 0.000 32 36 0.19718 32 37 0.39159 32 38 0.25077 32 39 0.12454 33 37 -0.30780 33 38 -0.18124 34 37 0.22754 34 38 0.11867 13 Singlet-A 8.6717 142.98 0.0066 0.000 31 36 0.14319 31 37 -0.16430 31 38 0.41994 31 39 -0.25313 33 37 -0.10068 33 38 0.10311 34 37 -0.13638 34 38 0.21506 34 39 0.29471 14 Singlet-A 8.6731 142.95 0.0066 0.000 33 38 -0.12224 35 39 0.66356 15 Singlet-A 8.7563 141.59 0.0063 0.000 28 36 0.29859 32 37 0.28660 32 38 0.19229 33 37 0.41096 33 38 0.25436 34 39 0.10311 35 39 0.12881 16 Singlet-A 8.7864 141.11 0.0061 0.000 28 36 0.41705 31 37 0.21288 32 37 -0.16583 33 37 -0.39029 33 38 0.19840 34 39 0.14970 17 Singlet-A 8.8478 140.13 0.0257 0.000 28 36 -0.30045 31 37 -0.10169 31 38 -0.13407 33 37 -0.15097 33 38 0.52650 33 39 0.12051 34 39 -0.17925 18 Singlet-A 8.9337 138.78 0.0024 0.000 28 36 -0.27522 31 37 0.17358 31 38 -0.25836 34 39 0.53467 19 Singlet-A 9.0156 137.52 0.0166 0.000 28 36 -0.16045 30 38 -0.11986 31 37 0.56381 31 38 0.24503 31 39 -0.12238 34 39 -0.13081 20 Singlet-A 9.0360 137.21 0.0056 0.000 29 36 -0.10379 29 38 0.13345 30 36 -0.14267 30 37 -0.26021 30 38 0.42866 30 39 0.15901 31 37 0.15807 32 37 -0.16342 32 38 0.29179 PT1618.100S Mon Apr 24 07:31:46 2023 -19.15557 -19.14821 -19.13402 -19.12952 -19.12195 -19.11627 -19.11089 -1.04892 -1.03479 -1.02489 -1.02050 -1.01169 -0.99939 -0.99697 -0.57490 -0.55893 -0.54895 -0.54592 -0.52737 -0.52510 -0.52159 -0.45138 -0.43430 -0.41899 -0.40826 -0.39620 -0.38600 -0.36682 -0.35107 -0.34548 -0.33054 -0.32933 -0.32414 -0.31303 -0.30357 -0.01043 0.02594 0.02717 0.04123 0.07201 0.08824 0.09375 0.10381 0.10666 0.12642 0.13490 0.13851 0.15315 0.15561 0.16088 0.16695 0.17350 0.18477 0.19618 0.21046 0.21359 0.21998 0.22682 0.23218 0.23597 0.23775 0.24647 0.25051 0.25454 0.25640 0.26179 0.27135 0.27708 0.28761 0.30346 0.31092 0.36176 0.38882 0.41128 0.42204 0.44776 0.45638 0.48502 0.51080 0.51581 0.52451 0.53983 0.55263 0.56242 0.57121 0.57909 0.60249 0.61334 0.62513 0.63458 0.64113 0.88530 0.92180 0.93781 0.94616 0.95084 0.97794 0.98211 0.99912 1.00536 1.01686 1.01924 1.02340 1.03110 1.04554 1.05327 1.06584 1.07591 1.08297 1.08675 1.09631 1.13855 1.19487 1.23597 1.25371 1.27267 1.28464 1.28796 1.30313 1.32173 1.32778 1.35117 1.37420 1.38010 1.39383 1.40171 1.41122 1.45791 1.46768 1.48298 1.50982 1.53397 1.53918 1.55802 1.58459 1.58849 1.61633 1.63942 1.67630 1.69592 1.71302 1.74181 1.76353 1.78625 1.80610 1.81901 1.83158 2.00074 2.00728 2.02151 2.04184 2.11081 2.16608 2.17950 2.20673 2.27996 2.28288 2.29374 2.32511 2.37708 2.41035 2.46263 2.46870 2.49482 2.50426 2.61338 2.63427 2.64570 2.65807 2.69039 2.69695 2.72788 2.75022 2.82768 2.86088 3.04928 3.06052 3.07032 3.09314 3.10695 3.12188 3.12900 3.13530 3.14188 3.14932 3.16580 3.18186 3.19415 3.20653 3.27609 3.30297 3.30903 3.31829 3.34843 3.35018 3.37918 3.63257 3.67312 3.69867 3.70140 3.73116 3.74961 3.78778 3.87674 3.88545 3.89904 3.90699 3.91405 3.92284 3.94723 4.97348 4.98324 4.98983 5.00636 5.01772 5.03402 5.05824 5.34282 5.36265 5.39597 5.41661 5.43154 5.45925 5.46306 5.60918 5.62840 5.64549 5.65456 5.66938 5.69125 5.69606 49.85997 49.88526 49.90268 49.90839 49.91631 49.93126 49.94936 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 -0.663900 0.382271 0.320780 0.326675 -0.770884 0.304901 -0.768959 0.425013 0.417292 0.309517 -0.595276 0.310145 -0.652869 0.334735 0.351952 -0.682048 0.373903 0.290260 -0.638077 0.268109 0.356462 -0.00000 1.8723 -1.1860 0.3553 2.2446 -53.4493 -36.9159 -46.3696 -8.7080 -7.4878 -9.0802 -7.8710 8.6624 -0.7914 -8.7080 -7.4878 -9.0802 14.4787 -10.8466 29.8156 1.3455 10.1632 -20.7798 13.0002 -5.8647 -9.5399 0.2969 -927.7775 -380.0253 -397.7262 -31.8300 -41.2779 -77.9369 -38.6438 -46.1389 -63.9298 -188.1737 -193.7859 -144.4225 -17.1745 -10.6045 -8.1250 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF20gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3233589 RMSD=1.899e-09 PG=C01 [X(H14O7)] 0 -1.3093145477 1.6166190562 -0.1509702579 0 -1.3018857168 1.5659470203 0.824905319 0 -1.6143808822 0.7408973971 -0.44085354 0 1.4240491438 -1.1493226499 -1.5395141892 0 1.1653884675 1.672122128 -1.1613010973 0 1.474053545 2.5502330607 -1.4013381741 0 -1.4514352356 -1.1767760329 -0.8753213654 0 -0.6615222404 -1.1450530826 -1.4921300812 0 0.2532572939 1.777566256 -0.7832818323 0 -2.1392308911 -1.6870383722 -1.3131128945 0 0.7840956477 -0.930901874 -2.2481082574 0 0.896963377 0.0329391911 -2.3111565896 0 2.1937627706 -0.6912728638 0.1439241843 0 2.0402871191 0.2462873218 -0.0603175712 0 1.5064330184 -0.9300758001 0.7855116788 0 -0.2523295541 -1.4692102286 1.5548636315 0 -0.7735980055 -1.4993850862 0.7191139022 0 -0.3240276924 -2.3395736001 1.9584927907 0 -1.0879377474 0.9862908731 2.5653529589 0 -0.4953020644 1.4025956447 3.1973458207 0 -0.7450212709 0.0853007598 2.4115013518 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:-1.3093,1.6166,-.151;-1.3019,1.5659,.8249;-1.6144,.7409,-.4409;1.424,-1.1493,-1.5395;1.1654,1.6721,-1.1613;1.4741,2.5502,-1.4013;-1.4514,-1.1768,-.8753;-.6615,-1.1451,-1.4921;.2533,1.7776,-.7833;-2.1392,-1.687,-1.3131;.7841,-.9309,-2.2481;.897,.0329,-2.3112;2.1938,-.6913,.1439;2.0403,.2463,-.0603;1.5064,-.9301,.7855;-.2523,-1.4692,1.5549;-.7736,-1.4994,.7191;-.324,-2.3396,1.9585;-1.0879,.9863,2.5654;-.4953,1.4026,3.1973;-.745,.0853,2.4115; 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/ CONF20 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 441 A 399 A 399 560 441 35 35 395.1175149674 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) -0.0187479646 0.000000 0.977218 0.000000 0.971590 1.542889 0.000000 4.129136 4.515959 3.743266 0.000000 2.673575 3.169185 3.018831 2.858409 0.000000 3.190955 3.691994 3.706029 3.702473 0.961234 0.000000 2.889280 3.230428 1.973014 2.951324 3.878888 4.767156 0.000000 3.137703 3.623291 2.360070 2.086114 3.373948 4.268966 1.002707 0.000000 1.693326 2.247113 2.163333 3.241808 0.992975 1.571417 3.412123 3.143404 0.000000 3.599096 3.981731 2.632713 3.610729 4.714607 5.569388 0.961817 1.584114 4.243608 0.000000 3.907712 4.475375 3.437117 0.979466 2.846448 3.648474 2.634881 1.645349 3.124629 3.160980 0.000000 3.470174 4.125522 3.210310 1.506982 2.020183 2.738169 3.006661 2.118336 2.406758 3.629448 0.972473 0.000000 4.205339 4.216436 4.110357 1.906891 2.889083 3.662401 3.816025 3.321934 3.274208 4.678605 2.786827 2.869424 0.000000 3.620201 3.700708 3.707566 2.124970 2.002653 2.725275 3.857650 3.359418 2.461903 4.772380 2.783922 2.533571 0.971745 0.000000 3.910382 3.757437 3.746412 2.336793 3.267694 4.110464 3.401207 3.151809 3.370888 4.274118 3.118433 3.299728 0.970095 1.544104 0.000000 3.680955 3.293416 3.274545 3.533801 4.388103 5.279721 2.725651 3.091389 4.032877 3.439932 3.978259 4.303887 2.929045 3.287527 1.993944 0.000000 3.279256 3.112321 2.659193 3.170741 4.165824 5.093885 1.762318 2.242256 3.748338 2.455629 3.399116 3.784354 3.128757 3.401887 2.350971 0.985449 0.000000 4.590434 4.182621 4.112320 4.087606 5.295770 6.199336 3.263993 3.667094 4.980103 3.797916 4.572503 5.034833 3.514089 4.043792 2.590976 0.962076 1.563359 0.000000 2.797272 1.846871 3.061803 5.265060 4.408605 4.974370 4.080347 4.603002 3.693004 4.826428 5.509042 5.350613 4.409886 4.150607 3.683891 2.783669 3.112233 3.466008 0.000000 3.452484 2.511122 3.863506 5.712621 4.672081 5.132575 4.914669 5.339413 4.067719 5.708991 6.060944 5.844481 4.575887 4.287031 3.907076 3.317236 3.826300 3.945621 0.961219 0.000000 3.038030 2.240468 3.053117 4.673295 4.351159 5.053507 3.590970 4.093786 3.750595 4.354051 5.008276 5.000235 3.792285 3.727432 2.957005 1.842031 2.318668 2.502492 0.976240 1.554084 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:.776,1.6114,1.0758;1.5975,1.3977,.5916;.5505,.7946,1.551;-2.1868,-.8618,-.3922;-1.3142,1.8541,-.5736;-1.5423,2.7624,-.7905;-.1876,-1.0217,1.773;-1.1038,-.881,1.3907;-.5202,1.8879,.0218;-.2937,-1.4563,2.6244;-2.4392,-.5323,.4949;-2.4057,.4293,.3536;-1.0664,-.6871,-1.9254;-1.0243,.2703,-1.7643;-.2112,-1.0353,-1.6281;1.2436,-1.709,-.4426;.7863,-1.6023,.4238;1.4941,-2.6353,-.5122;2.8894,.5357,-.4078;3.1947,.8444,-1.2654;2.4525,-.3241,-.5591; 1.3674094 0.9892025 0.9129937 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= 2.52D-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 -535.328976943191 -535.345240468263 -0.016263525072 -535.345352487147 -0.000112018883 -535.345431138518 -0.000078651371 -535.345446475959 -0.000015337441 -535.345446777008 -0.000000301049 -535.345446818765 -0.000000041757 -535.345446824515 -0.000000005750 -535.345446824578 -0.000000000063 -535.345446825 9 5.335453224021e+02 -2.056515152351e+03 5.925256161215e+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. PT517.500S Mon Apr 24 07:32:51 2023 -19.15321 -19.14588 -19.13295 -19.12749 -19.12130 -19.11555 -19.11049 -1.04575 -1.03180 -1.02226 -1.01770 -1.00938 -0.99704 -0.99468 -0.57157 -0.55578 -0.54620 -0.54285 -0.52532 -0.52301 -0.51957 -0.44976 -0.43306 -0.41797 -0.40742 -0.39587 -0.38614 -0.36667 -0.34963 -0.34375 -0.32990 -0.32806 -0.32356 -0.31281 -0.30371 -0.01032 0.02541 0.02661 0.04098 0.07115 0.08770 0.09304 0.10417 0.10688 0.12640 0.13474 0.13785 0.15213 0.15445 0.16011 0.16518 0.17195 0.18371 0.19319 0.20619 0.21148 0.21744 0.22422 0.22745 0.23266 0.23602 0.24327 0.24808 0.25240 0.25358 0.25941 0.26828 0.27454 0.28482 0.29457 0.30494 0.35005 0.36792 0.39673 0.40664 0.43071 0.43947 0.45563 0.47868 0.48406 0.49716 0.50416 0.52137 0.52171 0.52912 0.53599 0.54472 0.54937 0.57305 0.57419 0.58902 0.59995 0.63132 0.64099 0.64609 0.66300 0.68276 0.69102 0.70638 0.72040 0.73117 0.73597 0.76305 0.79036 0.79743 0.80645 0.81550 0.83687 0.84839 0.85599 0.86072 0.86522 0.86868 0.89321 0.90259 0.90545 0.91935 0.92783 0.93146 0.94576 0.94992 0.95718 0.95880 0.97888 0.98501 0.98582 1.00186 1.01849 1.02739 1.04266 1.04292 1.04830 1.05281 1.07027 1.07318 1.08589 1.09492 1.11350 1.12481 1.13410 1.13686 1.14871 1.16003 1.17294 1.19527 1.20171 1.22158 1.23354 1.25420 1.26122 1.26460 1.28378 1.29365 1.31652 1.33571 1.34095 1.34587 1.36312 1.38534 1.39156 1.39945 1.41977 1.43366 1.47658 1.47860 1.49965 1.51089 1.51182 1.52614 1.54907 1.56135 1.58014 1.60442 1.62247 1.64460 1.67586 1.69272 1.72984 1.74987 1.77319 1.83859 1.85329 1.88582 1.89188 1.95720 1.96421 2.00852 2.03112 2.05937 2.06961 2.10814 2.12513 2.18251 2.22175 2.24149 2.28129 2.65576 2.65879 2.69486 2.70752 2.72274 2.74711 2.75611 2.80395 2.83043 2.86159 2.87973 2.92376 2.96124 2.98214 3.08176 3.10617 3.11000 3.16088 3.17706 3.18095 3.20953 3.22100 3.25824 3.26040 3.28993 3.31542 3.32788 3.34858 3.35292 3.36500 3.37583 3.38744 3.40139 3.40887 3.42773 3.43407 3.43715 3.45415 3.47410 3.47661 3.49054 3.49565 3.50056 3.50310 3.53120 3.53690 3.55388 3.57927 3.61876 3.75225 3.79514 3.81521 3.83119 3.87038 3.89246 3.91204 4.00111 4.01761 4.02809 4.04729 4.11116 4.12079 4.13262 4.14518 4.15637 4.18945 4.19388 4.23235 4.26087 4.30282 4.31611 4.32719 4.33927 4.34944 4.37011 4.38156 4.39666 4.61462 4.62037 4.62883 4.65253 4.68602 4.71408 4.72682 4.79404 4.81395 4.83711 4.84675 4.85998 4.86701 4.88574 5.02468 5.04677 5.05809 5.08066 5.08752 5.10702 5.13697 5.15059 5.15733 5.18361 5.18738 5.21135 5.22010 5.23006 5.23273 5.25654 5.26617 5.28727 5.29426 5.30995 5.32022 5.32754 5.33866 5.34994 5.36300 5.37491 5.39652 5.41621 5.42850 5.44344 5.46912 5.47558 5.47896 5.49244 5.50621 5.52840 5.55143 5.56105 5.58297 5.58995 5.59963 5.60171 5.61689 5.62941 5.64388 5.68087 5.70303 5.73166 5.73577 5.75542 5.77138 5.77971 5.79355 5.81053 5.85176 5.87865 6.89605 6.94857 6.95308 6.96707 6.98927 7.00568 7.01497 7.01897 7.04138 7.04378 7.06372 7.07561 7.08793 7.14139 14.33930 14.34561 14.35338 14.35553 14.37270 14.38055 14.38904 14.39607 14.40461 14.40988 14.42065 14.42520 14.43526 14.43905 14.44510 14.45267 14.46343 14.47043 14.47614 14.48276 14.49235 14.64972 14.65854 14.66275 14.67123 14.68684 14.69331 14.72050 15.02099 15.03688 15.06240 15.06500 15.08949 15.09453 15.10524 49.97668 50.00087 50.01967 50.02921 50.05332 50.05977 50.07176 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 -0.680518 0.384005 0.303656 0.308651 -0.717190 0.262681 -0.748974 0.485050 0.468215 0.268896 -0.594667 0.276381 -0.639673 0.308358 0.336668 -0.657827 0.400368 0.253232 -0.638486 0.229904 0.391271 -0.00000 1.7559 -1.1513 0.3658 2.1313 -52.4912 -36.8160 -45.9257 -8.1279 -6.9740 -8.5499 -7.4135 8.2616 -0.8481 -8.1279 -6.9740 -8.5499 13.7698 -10.1264 28.6222 1.3824 9.9866 -19.8435 11.8936 -6.1129 -9.3587 0.3748 -915.2934 -380.6435 -394.5119 -27.0326 -39.2500 -75.3918 -35.8995 -42.9078 -61.2633 -186.6718 -192.3088 -142.7157 -16.6698 -9.8276 -7.0387 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF20 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3454468 RMSD=8.986e-09 Dipole=-0.4731284,-0.3546891,0.5945134 Quadrupole=-6.2092293,5.1577983,1.051431,9.2828996,3.1806717,-2.9393251 PG=C01 [X(H14O7)] 0 -1.3093145477 1.6166190562 -0.1509702579 0 -1.3018857168 1.5659470203 0.824905319 0 -1.6143808822 0.7408973971 -0.44085354 0 1.4240491438 -1.1493226499 -1.5395141892 0 1.1653884675 1.672122128 -1.1613010973 0 1.474053545 2.5502330607 -1.4013381741 0 -1.4514352356 -1.1767760329 -0.8753213654 0 -0.6615222404 -1.1450530826 -1.4921300812 0 0.2532572939 1.777566256 -0.7832818323 0 -2.1392308911 -1.6870383722 -1.3131128945 0 0.7840956477 -0.930901874 -2.2481082574 0 0.896963377 0.0329391911 -2.3111565896 0 2.1937627706 -0.6912728638 0.1439241843 0 2.0402871191 0.2462873218 -0.0603175712 0 1.5064330184 -0.9300758001 0.7855116788 0 -0.2523295541 -1.4692102286 1.5548636315 0 -0.7735980055 -1.4993850862 0.7191139022 0 -0.3240276924 -2.3395736001 1.9584927907 0 -1.0879377474 0.9862908731 2.5653529589 0 -0.4953020644 1.4025956447 3.1973458207 0 -0.7450212709 0.0853007598 2.4115013518