Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF19 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:1.0851,.2909,1.9339;.2441,.7357,1.7589;.8392,-.6469,2.0408;1.8774,.0239,.4538;-.7244,2.4351,-1.3712;-1.1065,2.1341,-.529;-1.49,-1.2251,-.3768;-.8908,-.8714,-1.1142;.0225,2.9851,-1.1281;-2.2283,-1.665,-.8025;2.228,-.3034,-.4094;3.1115,.0531,-.5038;.0876,-.1522,-2.0848;-.1623,.7895,-2.0315;.9522,-.211,-1.6281;.3904,-2.3778,1.4191;1.1459,-2.4901,.8361;-.3385,-2.1425,.8221;-1.5606,1.1084,.9487;-1.681,.2276,.5243;-2.3329,1.2659,1.4943; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071348/Gau-11182.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071348/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF19/ #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/ CONF19 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 3 4 5 5 5 6 7 7 7 7 8 11 11 13 13 16 16 19 19 2 3 4 16 11 6 9 14 19 8 10 18 20 13 12 15 14 15 17 18 20 21 0.9674 0.9754 1.6999 1.8931 0.9875 0.9726 0.9589 1.86 1.8552 1.0139 0.9591 1.8987 1.7201 1.5545 0.9574 1.7667 0.9758 0.9796 0.9608 0.9711 0.9852 0.9586 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 3 1 6 6 9 5 8 8 8 10 10 18 4 4 12 8 8 14 5 11 3 3 17 7 6 6 20 1 1 1 3 5 5 5 6 7 7 7 7 7 7 11 11 11 13 13 13 14 15 16 16 16 18 19 19 19 3 4 4 16 9 14 14 19 10 18 20 18 20 20 12 15 15 14 15 15 13 13 17 18 18 16 20 21 21 104.0478 108.6582 93.5498 154.5366 105.3142 98.7635 111.2261 163.1362 106.9865 105.6244 98.7442 121.7009 122.308 98.3164 106.8836 109.2268 125.3736 104.5465 103.6866 104.9776 161.9174 164.1735 96.8763 99.1079 104.2163 163.8309 100.431 124.0347 107.0773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A30 A31 A32 A33 A34 A35 1 7 7 1 7 7 4 8 20 4 8 20 11 13 19 11 13 19 5 1 1 5 1 1 -1 -1 -1 -2 -2 -2 181.7981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.1185 170.1606 191.733 184.5137 168.7287 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 2 4 2 2 3 3 1 1 9 14 6 9 5 5 10 10 18 18 20 20 8 10 20 8 8 10 10 18 18 4 12 8 15 8 14 3 17 1 1 1 1 1 1 3 3 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 13 13 13 13 16 16 3 3 11 11 11 11 16 16 6 6 14 14 19 19 13 13 13 13 13 13 18 18 18 19 19 19 19 19 19 15 15 14 14 15 15 18 18 16 16 12 15 12 15 17 18 19 19 13 13 20 21 14 15 14 15 14 15 16 16 16 6 21 6 21 6 21 13 13 5 5 11 11 7 7 81.1389 -29.1003 124.0774 -17.8177 -131.2971 86.8078 52.4028 -53.2528 -100.9492 14.0133 -15.5601 94.7166 -39.0275 -158.0174 102.2075 -149.3806 -124.3845 -15.9727 -24.815 83.5969 50.4543 172.4114 -51.1069 21.8733 153.7346 -92.8791 38.9822 128.1987 -99.94 -19.6549 -148.3248 36.56 -72.252 -30.5978 78.8379 28.0265 -71.5114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 245 A 238 A 364 245 396.4167706775 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= 3.60D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 23 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00096 0.00371 0.00447 0.00661 0.00709 0.00958 0.01280 0.01414 0.01809 0.02189 0.02319 0.02810 0.03187 0.03491 0.03753 0.03955 0.04589 0.04772 0.05005 0.05459 0.05726 0.05950 0.06225 0.06472 0.07315 0.07547 0.07870 0.07928 0.09152 0.09412 0.10499 0.11255 0.11375 0.12028 0.13087 0.14595 0.16662 0.17809 0.18764 0.19543 0.21159 0.35926 0.43201 0.48506 0.49280 0.50544 0.51165 0.51627 0.52101 0.54148 0.55281 0.55459 0.55627 0.55819 0.56131 0.57955 -4.88266136e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 1.83503 1.84749 3.29142 3.61883 1.86952 1.84382 1.81624 3.50780 3.51629 1.90273 1.81780 3.64973 3.33541 3.05457 1.81642 3.45694 1.84564 1.84765 1.82706 1.83877 1.86340 1.81782 1.81140 1.97106 1.59584 2.61866 1.86215 1.78201 2.19390 2.80611 1.87136 1.75825 1.73215 2.13024 2.18388 1.70984 1.87240 1.85434 2.21392 1.84996 1.86365 1.83732 2.79344 2.84436 1.64558 1.77158 1.81736 2.80069 1.79243 2.17089 1.86762 3.16834 2.95755 2.92971 3.46604 3.19853 2.90850 1.52797 -0.46252 2.31434 -0.19247 -2.17197 1.60440 0.68009 -1.15893 -2.48410 -0.15544 0.10093 2.21371 -0.38653 -2.50124 1.85708 -2.50650 -2.15106 -0.23145 -0.43080 1.48881 0.85485 2.91983 -0.90879 0.36783 2.70723 -1.66312 0.67628 2.13471 -1.80909 -0.56604 -2.78662 0.40014 -1.57081 -0.49346 1.46784 0.60198 -1.09903 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00003 0.00008 -0.00016 0.00001 0.00001 -0.00000 0.00025 -0.00012 0.00002 0.00001 -0.00033 -0.00027 -0.00008 -0.00000 -0.00070 -0.00001 0.00004 0.00002 0.00002 0.00003 0.00000 -0.00010 -0.00016 -0.00017 0.00007 0.00001 -0.00004 -0.00027 -0.00008 -0.00005 -0.00011 0.00000 0.00040 0.00002 -0.00035 0.00004 0.00026 -0.00000 0.00002 -0.00012 -0.00003 -0.00004 0.00020 -0.00022 0.00018 -0.00005 0.00005 0.00027 -0.00007 -0.00001 -0.00009 0.00009 0.00020 0.00009 0.00013 -0.00012 -0.00052 -0.00029 0.00046 0.00016 0.00028 -0.00003 0.00017 0.00025 0.00026 -0.00008 -0.00113 -0.00135 0.00037 0.00019 -0.00034 -0.00040 0.00007 0.00001 -0.00029 -0.00035 -0.00084 -0.00077 -0.00075 0.00007 0.00010 0.00019 0.00022 -0.00006 -0.00003 -0.00041 -0.00077 0.00111 0.00125 0.00032 0.00028 0.00081 0.00100 0.00000 -0.00000 0.00012 0.00005 -0.00002 0.00000 -0.00000 0.00025 -0.00013 -0.00003 0.00000 0.00001 0.00019 0.00012 -0.00000 0.00008 -0.00002 -0.00001 -0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00008 0.00000 0.00001 0.00000 -0.00004 0.00014 0.00004 -0.00001 -0.00008 -0.00005 -0.00007 0.00003 0.00014 0.00001 -0.00006 -0.00001 -0.00007 0.00007 0.00001 0.00003 0.00001 -0.00008 -0.00003 0.00001 -0.00003 -0.00005 0.00001 -0.00001 0.00012 -0.00005 -0.00009 0.00017 -0.00006 0.00007 -0.00006 0.00003 -0.00002 -0.00005 -0.00003 -0.00006 -0.00016 -0.00015 -0.00014 -0.00000 0.00000 0.00006 -0.00011 -0.00006 0.00001 0.00002 -0.00014 -0.00013 -0.00001 -0.00000 0.00005 -0.00007 0.00008 0.00002 0.00005 0.00003 0.00006 -0.00006 -0.00003 -0.00010 -0.00004 0.00008 0.00002 0.00006 0.00001 0.00009 0.00018 0.00002 0.00002 0.00020 -0.00011 -0.00001 0.00001 -0.00001 0.00050 -0.00026 -0.00000 0.00001 -0.00033 -0.00008 0.00004 -0.00000 -0.00062 -0.00003 0.00003 0.00002 0.00002 0.00001 0.00000 -0.00009 -0.00024 -0.00017 0.00008 0.00001 -0.00008 -0.00013 -0.00004 -0.00006 -0.00018 -0.00005 0.00033 0.00006 -0.00021 0.00005 0.00020 -0.00001 -0.00005 -0.00005 -0.00002 -0.00001 0.00021 -0.00030 0.00015 -0.00004 0.00002 0.00021 -0.00005 -0.00002 0.00003 0.00004 0.00011 0.00026 0.00007 -0.00005 -0.00057 -0.00026 0.00044 0.00010 0.00025 -0.00009 0.00000 0.00009 0.00012 -0.00008 -0.00113 -0.00129 0.00026 0.00012 -0.00032 -0.00038 -0.00007 -0.00012 -0.00030 -0.00036 -0.00079 -0.00084 -0.00067 0.00009 0.00014 0.00022 0.00028 -0.00012 -0.00006 -0.00050 -0.00081 0.00119 0.00127 0.00038 0.00029 0.00090 0.00118 1.83505 1.84751 3.29162 3.61872 1.86951 1.84383 1.81623 3.50830 3.51603 1.90273 1.81781 3.64940 3.33533 3.05461 1.81642 3.45632 1.84561 1.84768 1.82707 1.83878 1.86341 1.81783 1.81131 1.97081 1.59568 2.61874 1.86216 1.78192 2.19376 2.80606 1.87130 1.75807 1.73210 2.13057 2.18393 1.70963 1.87245 1.85454 2.21391 1.84991 1.86360 1.83730 2.79343 2.84457 1.64528 1.77173 1.81732 2.80071 1.79264 2.17083 1.86761 3.16837 2.95759 2.92982 3.46630 3.19860 2.90845 1.52740 -0.46279 2.31478 -0.19237 -2.17172 1.60431 0.68010 -1.15884 -2.48398 -0.15552 0.09980 2.21242 -0.38627 -2.50112 1.85675 -2.50688 -2.15113 -0.23158 -0.43110 1.48845 0.85406 2.91899 -0.90946 0.36793 2.70737 -1.66290 0.67655 2.13459 -1.80915 -0.56654 -2.78744 0.40134 -1.56954 -0.49309 1.46813 0.60287 -1.09785 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000005 0.001345 0.000273 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.441268e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 3 4 5 5 5 6 7 7 7 7 8 11 11 13 13 16 16 19 19 2 3 4 16 11 6 9 14 19 8 10 18 20 13 12 15 14 15 17 18 20 21 0.9711 0.9776 1.7417 1.915 0.9893 0.9757 0.9611 1.8563 1.8607 1.0069 0.9619 1.9314 1.765 1.6164 0.9612 1.8293 0.9767 0.9777 0.9668 0.973 0.9861 0.962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 3 1 6 6 9 5 8 8 8 10 10 18 4 4 12 8 8 14 5 11 3 3 17 7 6 6 20 1 1 1 3 5 5 5 6 7 7 7 7 7 7 11 11 11 13 13 13 14 15 16 16 16 18 19 19 19 3 4 4 16 9 14 14 19 10 18 20 18 20 20 12 15 15 14 15 15 13 13 17 18 18 16 20 21 21 103.7853 112.9331 91.4351 150.0382 106.6935 102.1016 125.701 160.7782 107.2209 100.7404 99.2448 122.0538 125.127 97.9665 107.2806 106.2458 126.8482 105.9949 106.7793 105.2705 160.0521 162.9696 94.2847 101.5041 104.1271 160.4679 102.6988 124.3827 107.007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A30 A31 A32 A33 A34 1 7 7 1 7 4 8 20 4 8 11 13 19 11 13 5 1 1 5 1 -1 -1 -1 -2 -2 181.5324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.4554 167.8603 198.5895 183.2621 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2 4 2 2 3 3 1 1 9 14 6 9 5 5 10 10 18 18 20 20 8 10 20 8 8 10 10 18 18 4 12 8 15 8 14 3 1 1 1 1 1 1 3 3 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 13 13 13 13 16 3 3 11 11 11 11 16 16 6 6 14 14 19 19 13 13 13 13 13 13 18 18 18 19 19 19 19 19 19 15 15 14 14 15 15 18 16 16 12 15 12 15 17 18 19 19 13 13 20 21 14 15 14 15 14 15 16 16 16 6 21 6 21 6 21 13 13 5 5 11 11 7 87.5463 -26.5007 132.6018 -11.028 -124.4446 91.9256 38.9665 -66.4018 -142.3286 -8.9058 5.7828 126.8364 -22.1467 -143.3106 106.4026 -143.6121 -123.2468 -13.2614 -24.6829 85.3025 48.9794 167.294 -52.0701 21.0754 155.1127 -95.2896 38.7477 122.3096 -103.6531 -32.4314 -159.6618 22.9265 -90.0008 -28.2732 84.1013 34.4907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0188867550 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:1.0851,.2909,1.9339;.2441,.7357,1.7589;.8392,-.6469,2.0408;1.8774,.0239,.4538;-.7244,2.4351,-1.3712;-1.1065,2.1341,-.529;-1.49,-1.2251,-.3768;-.8908,-.8714,-1.1142;.0225,2.9851,-1.1281;-2.2283,-1.665,-.8025;2.228,-.3034,-.4094;3.1115,.0531,-.5038;.0876,-.1522,-2.0848;-.1623,.7895,-2.0315;.9522,-.211,-1.6281;.3904,-2.3778,1.4191;1.1459,-2.4901,.8361;-.3385,-2.1425,.8221;-1.5606,1.1084,.9487;-1.681,.2276,.5243;-2.3329,1.2659,1.4943; 0.000000 0.967379 0.000000 0.975374 1.531417 0.000000 1.699869 2.208516 2.011522 0.000000 4.335321 3.690928 4.856402 3.989149 0.000000 3.777066 3.002308 4.257151 3.784496 0.972601 0.000000 3.777391 3.378286 3.406499 3.686381 3.869330 3.384401 0.000000 3.813884 3.482117 3.605127 3.304987 3.320624 3.069529 1.013874 0.000000 4.214686 3.666557 4.888776 3.835547 0.958860 1.535571 4.536262 3.963169 0.000000 4.721439 4.293793 4.304690 4.613833 4.404062 3.970668 0.959066 1.586158 5.176425 0.000000 2.674015 3.117226 2.837273 0.987531 4.140086 4.132119 3.830691 3.247452 4.024215 4.676209 0.000000 3.178852 3.715885 3.482541 1.562336 4.597795 4.703477 4.777406 4.152724 4.304389 5.617302 0.957352 0.000000 4.164318 3.948056 4.222593 3.111148 2.804067 3.012300 2.560714 1.554524 3.280583 3.048946 2.722347 3.418429 0.000000 4.186736 3.812464 4.432786 3.305034 1.860028 2.226410 2.925655 2.032437 2.381292 3.435600 3.088528 3.686967 0.975829 0.000000 3.599622 3.587403 3.696399 2.290302 3.143065 3.308504 2.925539 2.024085 3.365905 3.593253 1.766693 2.448670 0.979648 1.551154 0.000000 2.805289 3.135430 1.893143 2.985146 5.673817 5.137422 2.844316 3.213747 5.948464 3.507328 3.320132 4.124416 4.162009 4.716352 3.780989 0.000000 2.990462 3.474307 2.223220 2.646077 5.712084 5.321703 3.165415 3.251490 5.924380 3.840757 2.739389 3.482367 3.888188 4.548737 3.362199 0.960812 0.000000 3.030576 3.082412 2.260339 3.120808 5.090575 4.550258 1.898712 2.381176 5.497841 2.537464 3.389116 4.298982 3.548689 4.095252 3.376438 0.971132 1.524649 0.000000 2.939194 2.013019 3.167497 3.638833 2.800222 1.855195 2.684631 2.936679 3.215832 3.347316 4.265133 5.005221 3.675388 3.307359 3.833484 4.022679 4.504206 3.475419 0.000000 3.105193 2.342697 3.068523 3.564891 3.062820 2.252569 1.720066 2.125277 3.638158 2.375251 4.053851 4.904596 3.174845 3.025569 3.429147 3.446684 3.933789 2.740162 0.985152 0.000000 3.581479 2.644265 3.744341 4.511313 3.487864 2.520175 3.227439 3.667696 3.921838 3.725100 5.185429 5.924942 4.547540 4.167665 4.766863 4.549650 5.161739 4.005894 0.958577 1.563339 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:-1.2457,-.0611,-1.8538;-.4811,-.6441,-1.747;-1.8962,-.4039,-1.2128;-.9696,1.3651,-.971;2.8502,.3228,-.486;2.3306,-.4685,-.7091;-.0775,-1.154,1.5681;.3366,-.2296,1.6123;2.8225,.8734,-1.2705;.1263,-1.5922,2.3965;-.8901,2.0882,-.3031;-.9351,2.9157,-.7825;.9919,1.1689,1.4358;1.7607,1.008,.8568;.3516,1.6561,.877;-2.6587,-.6019,.5086;-2.7355,.3347,.7088;-1.8677,-.8857,.9953;.9632,-1.7152,-.8421;.5893,-1.6678,.0681;1.1003,-2.6426,-1.0421; 1.3833058 0.9813976 0.9302419 -19.15353 -19.14465 -19.13485 -19.13049 -19.12403 -19.12007 -19.11796 -1.05005 -1.03383 -1.02740 -1.02661 -1.01732 -1.00480 -1.00118 -0.57743 -0.55547 -0.55010 -0.54777 -0.53579 -0.53270 -0.52748 -0.45207 -0.43211 -0.42290 -0.40324 -0.39908 -0.39808 -0.37419 -0.35042 -0.34328 -0.33126 -0.32964 -0.32582 -0.31733 -0.31145 -0.01126 0.02504 0.02772 0.04121 0.06251 0.08321 0.10028 0.10150 0.10598 0.12320 0.13598 0.14079 0.14655 0.15569 0.16070 0.16330 0.17231 0.18845 0.19311 0.20317 0.21003 0.21968 0.22148 0.22627 0.23425 0.24272 0.24437 0.25275 0.25557 0.25835 0.26177 0.28020 0.28492 0.29790 0.30486 0.31690 0.38209 0.39579 0.40508 0.43295 0.43984 0.45026 0.49011 0.50461 0.51636 0.52925 0.54049 0.54474 0.55229 0.57132 0.58142 0.59340 0.60591 0.62234 0.63679 0.64796 0.88301 0.92005 0.94506 0.95571 0.96897 0.97607 0.98510 1.00065 1.01153 1.01539 1.02095 1.03890 1.04072 1.05312 1.06620 1.07100 1.07724 1.09032 1.09563 1.11282 1.12039 1.22600 1.23729 1.24930 1.25856 1.27212 1.28030 1.29372 1.30822 1.32326 1.34347 1.35460 1.38267 1.38956 1.40449 1.42554 1.44156 1.45964 1.48928 1.51314 1.52782 1.54691 1.56946 1.57189 1.59235 1.63141 1.64546 1.66388 1.69157 1.72433 1.73582 1.75455 1.77013 1.77959 1.80248 1.83619 2.00666 2.01122 2.02381 2.03624 2.04851 2.17548 2.22750 2.24610 2.28022 2.29907 2.30451 2.32807 2.43033 2.44577 2.46991 2.49071 2.53202 2.53844 2.55966 2.63943 2.65891 2.67531 2.68914 2.71979 2.74763 2.78150 2.79610 2.84339 3.04008 3.06470 3.08222 3.09087 3.10744 3.12176 3.13596 3.13837 3.14128 3.14998 3.16137 3.18554 3.21339 3.22628 3.28986 3.30581 3.31718 3.32973 3.33119 3.34381 3.35739 3.63005 3.66785 3.69502 3.70942 3.72788 3.76007 3.78943 3.87726 3.89432 3.90329 3.90536 3.92158 3.92818 3.94326 4.97650 4.99105 5.00121 5.01651 5.02054 5.03516 5.05546 5.34871 5.35626 5.39396 5.40927 5.41184 5.46297 5.47771 5.63322 5.64625 5.67325 5.67743 5.69130 5.70021 5.71197 49.86869 49.88231 49.89196 49.90358 49.91719 49.94519 49.96592 1-A. 1.3730 -1.0160 -0.4151 1.7577 -58.8204 -34.9322 -47.1144 -6.5739 -6.1066 -6.4973 -11.8647 12.0235 -0.1588 -6.5739 -6.1066 -6.4973 -2.5435 -6.3685 17.6974 8.0946 14.9690 -9.1222 12.0684 -12.9244 -16.2716 -6.0491 -1001.0290 -338.1289 -430.9677 -39.9969 -15.4842 -46.9466 -25.5792 -40.7874 -45.1699 -210.8170 -206.2559 -124.2340 -5.6789 -6.9006 -11.4319 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:1.0554,.3615,1.9192;.2097,.7987,1.7278;.8108,-.5778,2.0363;1.9678,-.0098,.4827;-.733,2.4019,-1.3443;-1.0709,2.1477,-.465;-1.5753,-1.2518,-.3875;-.9654,-.9031,-1.1087;-.2231,3.2074,-1.2219;-2.2918,-1.7227,-.8236;2.2943,-.4748,-.3271;3.2282,-.2665,-.419;.1288,-.1633,-2.0405;-.0747,.7906,-1.989;.9937,-.2664,-1.5965;.4898,-2.3136,1.2939;1.2191,-2.2578,.6617;-.3042,-2.1506,.7555;-1.5892,1.0995,.9824;-1.7606,.2228,.5647;-2.3409,1.2919,1.551; 0.000000 0.971055 0.000000 0.977650 1.533355 0.000000 1.741746 2.301022 2.018606 0.000000 4.244087 3.591272 4.763494 4.055715 0.000000 3.660002 2.875416 4.150353 3.845273 0.975709 0.000000 3.852780 3.444563 3.467360 3.854018 3.869707 3.437592 0.000000 3.853625 3.510313 3.626498 3.454545 3.321514 3.119723 1.006881 0.000000 4.427197 3.832768 5.100246 4.249220 0.961113 1.553864 4.733797 4.178446 0.000000 4.803162 4.373145 4.372193 4.773350 4.440000 4.074240 0.961938 1.585128 5.361331 0.000000 2.698171 3.192213 2.792296 0.989307 4.298346 4.268658 3.947357 3.379345 4.549424 4.778774 0.000000 3.253058 3.854172 3.459609 1.570862 4.864988 4.930747 4.903626 4.297300 4.962265 5.723190 0.961210 0.000000 4.100425 3.890057 4.154237 3.126094 2.794261 3.043412 2.611791 1.616407 3.486473 3.126044 2.778990 3.499505 0.000000 4.090899 3.727746 4.342807 3.304832 1.856250 2.270920 2.998020 2.106342 2.540001 3.548315 3.158446 3.806771 0.976669 0.000000 3.571830 3.577728 3.650677 2.310367 3.188346 3.372085 3.005428 2.116892 3.699797 3.675996 1.829335 2.525743 0.977736 1.553339 0.000000 2.804821 3.154830 1.915001 2.854844 5.540019 5.043069 2.866909 3.143166 6.108910 3.545456 3.043840 3.824060 3.984057 4.553265 3.577582 0.000000 2.910118 3.390815 2.208769 2.376160 5.435834 5.091370 3.149914 3.121167 5.957880 3.849597 2.304904 3.028096 3.588594 4.241813 3.019217 0.966837 0.000000 3.084326 3.147622 2.314579 3.133573 5.031770 4.533518 1.931352 2.338533 5.711795 2.574377 3.276023 4.172141 3.457564 4.029348 3.281215 0.973034 1.529967 0.000000 2.901065 1.970345 3.111942 3.759297 2.800537 1.860739 2.721198 2.961707 3.341921 3.423380 4.390355 5.199719 3.699207 3.349422 3.897149 4.008527 4.388734 3.502230 0.000000 3.127822 2.359290 3.068939 3.736478 3.073925 2.289401 1.765022 2.167978 3.803109 2.448361 4.210012 5.108288 3.241318 3.112293 3.534998 3.468274 3.878313 2.791115 0.986068 0.000000 3.540623 2.603850 3.696591 4.626036 3.492842 2.531664 3.288482 3.712652 3.980283 3.837811 5.304149 6.109339 4.595213 4.233063 4.842997 4.591163 5.105428 4.078238 0.961951 1.566065 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:-1.1145,-.2937,-1.8911;-.2749,-.7577,-1.7403;-1.7271,-.7065,-1.2507;-1.2046,1.2339,-1.0591;2.767,.6645,-.4669;2.3576,-.1783,-.7392;.1016,-1.1657,1.6592;.3688,-.1949,1.6643;3.0375,1.113,-1.2728;.323,-1.5265,2.523;-1.3456,1.9087,-.3496;-1.6315,2.7195,-.7795;.7678,1.3424,1.3637;1.5449,1.3081,.7731;.0478,1.7198,.8205;-2.4931,-.7786,.5029;-2.5411,.1821,.6003;-1.7232,-1.0336,1.0406;1.205,-1.6384,-.7829;.8421,-1.6556,.1338;1.4744,-2.537,-.9958; 1.3645846 0.9864934 0.9363401 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= 3.93D-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 5.40169040e-01 -3.99737615e-01 -1.63295099e-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 0.002216912 0.000878274 -0.000736352 -0.003541064 0.002112486 0.000273136 -0.001298956 -0.002476771 0.001621725 0.000457176 0.001335283 0.002448780 -0.000180418 -0.001870518 -0.003346631 -0.001225436 -0.000351234 0.003562261 0.000921982 -0.000342158 0.002673224 -0.000564869 -0.000605718 -0.001204062 0.001948171 0.003031859 0.000400107 -0.002359675 -0.001929335 -0.001098625 -0.001737671 -0.002289894 -0.002051298 0.003795624 0.000856106 -0.000489786 -0.000139960 -0.001163741 -0.001134812 -0.000015467 0.002072460 -0.000868852 0.001438431 0.000349584 -0.000227045 0.000429624 0.001343992 0.003758449 0.002882916 -0.001601690 -0.002377747 -0.002964393 0.000404795 -0.002427886 0.004060179 0.001732849 -0.000808059 -0.001520846 -0.002239921 -0.000068636 -0.002602261 0.000753293 0.002102110 0.004060179 0.001907451 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.322466674300 -535.322467074730 -0.000000400430 -535.322467063927 0.000000010803 -535.322467087258 -0.000000023330 -535.322467087436 -0.000000000179 -535.322467087451 -0.000000000015 -535.322467087 6 5.336085589027e+02 -2.057457749174e+03 5.929160473631e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5048.800S Mon Apr 24 07:46:11 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 -0.643833 0.344403 0.335856 0.381157 -0.605640 0.352681 -0.781846 0.424074 0.254213 0.304791 -0.716163 0.287180 -0.710189 0.383776 0.393355 -0.608062 0.268294 0.364772 -0.708521 0.381973 0.297729 -0.00000 -19.15549 -19.14455 -19.13524 -19.13331 -19.11609 -19.11527 -19.11484 -1.04825 -1.03167 -1.02541 -1.02416 -1.00861 -0.99940 -0.99788 -0.57600 -0.55482 -0.55142 -0.54888 -0.53037 -0.52378 -0.52066 -0.44894 -0.42947 -0.41880 -0.40140 -0.39791 -0.39178 -0.37086 -0.34963 -0.34129 -0.33152 -0.33024 -0.32098 -0.31522 -0.30337 -0.00971 0.02506 0.02870 0.03987 0.07059 0.08599 0.09706 0.10290 0.11082 0.12530 0.13206 0.14181 0.14401 0.15777 0.16425 0.16783 0.17727 0.18625 0.19387 0.20660 0.21160 0.21974 0.22274 0.22927 0.23582 0.24281 0.24955 0.25265 0.25439 0.25907 0.26553 0.27558 0.27728 0.28868 0.30093 0.31544 0.36225 0.39986 0.40613 0.43288 0.44397 0.44955 0.48814 0.50932 0.51663 0.52808 0.53487 0.54885 0.55475 0.57029 0.58760 0.59935 0.60819 0.62507 0.62759 0.64499 0.88893 0.92029 0.94029 0.95909 0.96150 0.98033 0.98468 1.00118 1.00992 1.01403 1.01963 1.02602 1.03597 1.04800 1.05776 1.07317 1.07558 1.07981 1.08928 1.10678 1.12697 1.22534 1.23159 1.24950 1.26393 1.27097 1.28739 1.30467 1.31339 1.32916 1.33531 1.36346 1.38533 1.39750 1.40696 1.44151 1.44539 1.46841 1.47947 1.50043 1.52541 1.54461 1.56202 1.57923 1.59511 1.62535 1.64862 1.65357 1.68628 1.73055 1.73896 1.75820 1.77877 1.78403 1.81868 1.84406 2.00360 2.00749 2.02318 2.02993 2.06650 2.17511 2.21684 2.24334 2.27296 2.28601 2.29580 2.30591 2.39630 2.41678 2.45146 2.46664 2.48913 2.51353 2.57578 2.62659 2.64428 2.64873 2.67341 2.69798 2.72948 2.77950 2.79309 2.82332 3.03989 3.06154 3.07422 3.09343 3.11646 3.12569 3.13127 3.13444 3.13982 3.14737 3.16125 3.18418 3.21649 3.22937 3.29041 3.30357 3.31213 3.32646 3.33190 3.34577 3.35314 3.64741 3.66841 3.69555 3.70310 3.72274 3.75524 3.77552 3.87499 3.89429 3.90091 3.90445 3.91988 3.92732 3.93359 4.96676 4.98599 4.99879 5.01399 5.02321 5.03376 5.06866 5.33976 5.35621 5.38498 5.40429 5.41897 5.45073 5.46821 5.61457 5.62687 5.65174 5.66702 5.67823 5.68878 5.69295 49.85873 49.88055 49.89449 49.90808 49.91223 49.94493 49.95379 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 -0.630905 0.343953 0.321793 0.371832 -0.636416 0.355454 -0.748753 0.394454 0.271055 0.304804 -0.720723 0.294732 -0.679159 0.369398 0.381177 -0.618586 0.290236 0.358163 -0.685559 0.363312 0.299740 -0.00000 9.13745608e-01 -3.25163340e-01 -2.25609240e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3225 -0.8265 -0.5734 2.5310 -53.6883 -36.3491 -46.3855 -9.4586 -5.7564 -7.2138 -8.2140 9.1252 -0.9112 -9.4586 -5.7564 -7.2138 14.3263 -5.6773 22.1416 7.0393 16.6569 -19.1266 15.9582 -11.4396 -16.4805 -3.3548 -918.7076 -370.4431 -428.4951 -44.0955 -32.1568 -71.9799 -24.5881 -33.8068 -54.2195 -186.9671 -192.0880 -130.8040 -14.8807 -4.9109 -15.2229 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3224671 7.954E-9 1.023E-5 9.3631851,0.2707993,-9.6339844,2.3808573,-5.282337,3.8176262 C01 [X(H14O7)] -0.6352639 0.763868 -0.0671366 0.000005053 0.000002871 0.000027317 -0.000005168 -0.000000310 -0.000011493 0.000004545 -0.000001961 -0.000010149 0.000001100 -0.000001594 -0.000019296 0.000008662 0.000027482 0.000005217 -0.000005429 -0.000016203 0.000005266 0.000007612 -0.000003994 -0.000003743 -0.000012984 -0.000004833 0.000014525 -0.000004921 -0.000000913 0.000000728 0.000000699 -0.000001494 -0.000003677 0.000000858 0.000002758 0.000003785 -0.000003931 -0.000002005 -0.000004402 0.000025879 0.000011572 -0.000007061 -0.000018439 -0.000033848 -0.000004463 -0.000002448 0.000006860 0.000007878 0.000001557 -0.000016958 -0.000003769 0.000004307 0.000010344 -0.000000696 -0.000012249 0.000005498 0.000005122 0.000005590 0.000004370 -0.000005111 -0.000000562 0.000013385 0.000002119 0.000000268 -0.000001027 0.000001904 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:1.0554,.3615,1.9192;.2097,.7987,1.7278;.8108,-.5778,2.0363;1.9678,-.0098,.4827;-.733,2.4019,-1.3443;-1.0709,2.1477,-.465;-1.5753,-1.2518,-.3875;-.9654,-.9031,-1.1087;-.2231,3.2074,-1.2219;-2.2918,-1.7227,-.8236;2.2943,-.4748,-.3271;3.2282,-.2665,-.419;.1288,-.1633,-2.0405;-.0747,.7906,-1.989;.9937,-.2664,-1.5965;.4898,-2.3136,1.2939;1.2191,-2.2578,.6617;-.3042,-2.1506,.7555;-1.5892,1.0995,.9824;-1.7606,.2228,.5647;-2.3409,1.2919,1.551; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF19 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:1.0554,.3615,1.9192;.2097,.7987,1.7278;.8108,-.5778,2.0363;1.9678,-.0098,.4827;-.733,2.4019,-1.3443;-1.0709,2.1477,-.465;-1.5753,-1.2518,-.3875;-.9654,-.9031,-1.1087;-.2231,3.2074,-1.2219;-2.2918,-1.7227,-.8236;2.2943,-.4748,-.3271;3.2282,-.2665,-.419;.1288,-.1633,-2.0405;-.0747,.7906,-1.989;.9937,-.2664,-1.5965;.4898,-2.3136,1.2939;1.2191,-2.2578,.6617;-.3042,-2.1506,.7555;-1.5892,1.0995,.9824;-1.7606,.2228,.5647;-2.3409,1.2919,1.551; Optimization 7H2O-solo/ CONF19 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/CONF19/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 3 4 5 5 5 6 7 7 7 7 8 11 11 13 13 16 16 19 19 2 3 4 16 11 6 9 14 19 8 10 18 20 13 12 15 14 15 17 18 20 21 0.9711 0.9776 1.7417 1.915 0.9893 0.9757 0.9611 1.8563 1.8607 1.0069 0.9619 1.9314 1.765 1.6164 0.9612 1.8293 0.9767 0.9777 0.9668 0.973 0.9861 0.962 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 3 1 6 6 9 5 8 8 8 10 10 18 4 4 12 8 8 14 5 11 3 3 17 7 6 6 20 1 1 1 3 5 5 5 6 7 7 7 7 7 7 11 11 11 13 13 13 14 15 16 16 16 18 19 19 19 3 4 4 16 9 14 14 19 10 18 20 18 20 20 12 15 15 14 15 15 13 13 17 18 18 16 20 21 21 103.7853 112.9331 91.4351 150.0382 106.6935 102.1016 125.701 160.7782 107.2209 100.7404 99.2448 122.0538 125.127 97.9665 107.2806 106.2458 126.8482 105.9949 106.7793 105.2705 160.0521 162.9696 94.2847 101.5041 104.1271 160.4679 102.6988 124.3827 107.007 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A30 A31 A32 A33 A34 A35 1 7 7 1 7 7 4 8 20 4 8 20 11 13 19 11 13 19 5 1 1 5 1 1 -1 -1 -1 -2 -2 -2 181.5324 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.4554 167.8603 198.5895 183.2621 166.6449 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 2 4 2 2 3 3 1 1 9 14 6 9 5 5 10 10 18 18 20 20 8 10 20 8 8 10 10 18 18 4 12 8 15 8 14 3 17 1 1 1 1 1 1 3 3 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 13 13 13 13 16 16 3 3 11 11 11 11 16 16 6 6 14 14 19 19 13 13 13 13 13 13 18 18 18 19 19 19 19 19 19 15 15 14 14 15 15 18 18 16 16 12 15 12 15 17 18 19 19 13 13 20 21 14 15 14 15 14 15 16 16 16 6 21 6 21 6 21 13 13 5 5 11 11 7 7 87.5463 -26.5007 132.6018 -11.028 -124.4446 91.9256 38.9665 -66.4018 -142.3286 -8.9058 5.7828 126.8364 -22.1467 -143.3106 106.4026 -143.6121 -123.2468 -13.2614 -24.6829 85.3025 48.9794 167.294 -52.0701 21.0754 155.1127 -95.2896 38.7477 122.3096 -103.6531 -32.4314 -159.6618 22.9265 -90.0008 -28.2732 84.1013 34.4907 -62.97 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00035 0.00039 0.00045 0.00051 0.00136 0.00196 0.00250 0.00279 0.00322 0.00499 0.00554 0.00677 0.00771 0.00981 0.01009 0.01098 0.01184 0.01223 0.01287 0.01428 0.01540 0.01590 0.01805 0.01816 0.01969 0.01985 0.02037 0.02094 0.02337 0.02612 0.03001 0.03160 0.03324 0.03750 0.03900 0.05205 0.07006 0.07731 0.08004 0.08223 0.09861 0.10235 0.22822 0.37607 0.43187 0.44109 0.46619 0.47099 0.47643 0.47765 0.49590 0.50568 0.51842 0.54013 0.54093 0.54297 0.54325 Angle between quadratic step and forces= 73.48 degrees. 1 2 0.00070987 0.00000094 0.00000144 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 1.83503 1.84749 3.29142 3.61883 1.86952 1.84382 1.81624 3.50780 3.51629 1.90273 1.81780 3.64973 3.33541 3.05457 1.81642 3.45694 1.84564 1.84765 1.82706 1.83877 1.86340 1.81782 1.81140 1.97106 1.59584 2.61866 1.86215 1.78201 2.19390 2.80611 1.87136 1.75825 1.73215 2.13024 2.18388 1.70984 1.87240 1.85434 2.21392 1.84996 1.86365 1.83732 2.79344 2.84436 1.64558 1.77158 1.81736 2.80069 1.79243 2.17089 1.86762 3.16834 2.95755 2.92971 3.46604 3.19853 2.90850 1.52797 -0.46252 2.31434 -0.19247 -2.17197 1.60440 0.68009 -1.15893 -2.48410 -0.15544 0.10093 2.21371 -0.38653 -2.50124 1.85708 -2.50650 -2.15106 -0.23145 -0.43080 1.48881 0.85485 2.91983 -0.90879 0.36783 2.70723 -1.66312 0.67628 2.13471 -1.80909 -0.56604 -2.78662 0.40014 -1.57081 -0.49346 1.46784 0.60198 -1.09903 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00000 0.00058 0.00047 -0.00004 0.00002 -0.00001 0.00144 -0.00058 -0.00012 0.00001 0.00031 0.00050 0.00066 -0.00001 -0.00061 -0.00009 0.00001 0.00003 -0.00001 -0.00005 0.00001 -0.00002 -0.00090 -0.00021 0.00005 -0.00002 -0.00062 0.00027 0.00070 -0.00007 -0.00032 -0.00015 -0.00008 0.00038 0.00007 0.00009 0.00048 -0.00008 -0.00021 0.00000 -0.00005 -0.00013 0.00058 -0.00081 0.00008 0.00002 -0.00038 0.00007 -0.00025 -0.00004 0.00004 -0.00003 -0.00020 0.00058 0.00016 -0.00002 -0.00116 -0.00016 0.00062 -0.00005 0.00044 -0.00023 -0.00093 -0.00077 0.00083 0.00075 -0.00493 -0.00538 -0.00042 -0.00027 -0.00072 -0.00086 -0.00101 -0.00115 -0.00100 -0.00113 -0.00243 -0.00282 -0.00224 0.00015 -0.00001 0.00016 -0.00000 -0.00019 -0.00035 -0.00276 -0.00338 0.00495 0.00506 0.00294 0.00269 0.00323 0.00406 0.00003 -0.00000 0.00058 0.00047 -0.00004 0.00002 -0.00001 0.00144 -0.00058 -0.00012 0.00001 0.00031 0.00050 0.00066 -0.00001 -0.00061 -0.00009 0.00001 0.00003 -0.00001 -0.00005 0.00001 -0.00002 -0.00090 -0.00021 0.00005 -0.00002 -0.00063 0.00027 0.00070 -0.00007 -0.00032 -0.00015 -0.00008 0.00038 0.00007 0.00009 0.00048 -0.00008 -0.00021 0.00000 -0.00005 -0.00013 0.00058 -0.00081 0.00007 0.00002 -0.00038 0.00007 -0.00025 -0.00004 0.00004 -0.00003 -0.00020 0.00058 0.00016 -0.00002 -0.00116 -0.00017 0.00062 -0.00005 0.00044 -0.00023 -0.00093 -0.00077 0.00083 0.00075 -0.00493 -0.00538 -0.00042 -0.00027 -0.00072 -0.00086 -0.00101 -0.00114 -0.00100 -0.00113 -0.00243 -0.00282 -0.00224 0.00015 -0.00001 0.00016 -0.00000 -0.00019 -0.00035 -0.00276 -0.00338 0.00495 0.00506 0.00294 0.00269 0.00323 0.00406 1.83505 1.84749 3.29200 3.61930 1.86948 1.84384 1.81623 3.50925 3.51570 1.90261 1.81781 3.65003 3.33591 3.05523 1.81642 3.45633 1.84555 1.84766 1.82709 1.83876 1.86335 1.81783 1.81138 1.97016 1.59563 2.61871 1.86214 1.78138 2.19416 2.80681 1.87129 1.75793 1.73200 2.13016 2.18426 1.70991 1.87249 1.85482 2.21384 1.84975 1.86365 1.83727 2.79330 2.84494 1.64477 1.77166 1.81738 2.80031 1.79250 2.17064 1.86759 3.16838 2.95753 2.92952 3.46662 3.19868 2.90849 1.52681 -0.46269 2.31495 -0.19252 -2.17153 1.60418 0.67917 -1.15970 -2.48328 -0.15468 0.09599 2.20833 -0.38695 -2.50151 1.85635 -2.50736 -2.15207 -0.23260 -0.43180 1.48767 0.85242 2.91701 -0.91103 0.36799 2.70722 -1.66296 0.67627 2.13452 -1.80944 -0.56880 -2.79001 0.40510 -1.56575 -0.49052 1.47053 0.60521 -1.09497 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000005 0.002867 0.000710 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.147588e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 395.6294404930 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) -0.0187646726 0.000000 0.971055 0.000000 0.977650 1.533355 0.000000 1.741746 2.301022 2.018606 0.000000 4.244087 3.591272 4.763494 4.055715 0.000000 3.660002 2.875416 4.150353 3.845273 0.975709 0.000000 3.852780 3.444563 3.467360 3.854018 3.869707 3.437592 0.000000 3.853625 3.510313 3.626498 3.454545 3.321514 3.119723 1.006881 0.000000 4.427197 3.832768 5.100246 4.249220 0.961113 1.553864 4.733797 4.178446 0.000000 4.803162 4.373145 4.372193 4.773350 4.440000 4.074240 0.961938 1.585128 5.361331 0.000000 2.698171 3.192213 2.792296 0.989307 4.298346 4.268658 3.947357 3.379345 4.549424 4.778774 0.000000 3.253058 3.854172 3.459609 1.570862 4.864988 4.930747 4.903626 4.297300 4.962265 5.723190 0.961210 0.000000 4.100425 3.890057 4.154237 3.126094 2.794261 3.043412 2.611791 1.616407 3.486473 3.126044 2.778990 3.499505 0.000000 4.090899 3.727746 4.342807 3.304832 1.856250 2.270920 2.998020 2.106342 2.540001 3.548315 3.158446 3.806771 0.976669 0.000000 3.571830 3.577728 3.650677 2.310367 3.188346 3.372085 3.005428 2.116892 3.699797 3.675996 1.829335 2.525743 0.977736 1.553339 0.000000 2.804821 3.154830 1.915001 2.854844 5.540019 5.043069 2.866909 3.143166 6.108910 3.545456 3.043840 3.824060 3.984057 4.553265 3.577582 0.000000 2.910118 3.390815 2.208769 2.376160 5.435834 5.091370 3.149914 3.121167 5.957880 3.849597 2.304904 3.028096 3.588594 4.241813 3.019217 0.966837 0.000000 3.084326 3.147622 2.314579 3.133573 5.031770 4.533518 1.931352 2.338533 5.711795 2.574377 3.276023 4.172141 3.457564 4.029348 3.281215 0.973034 1.529967 0.000000 2.901065 1.970345 3.111942 3.759297 2.800537 1.860739 2.721198 2.961707 3.341921 3.423380 4.390355 5.199719 3.699207 3.349422 3.897149 4.008527 4.388734 3.502230 0.000000 3.127822 2.359290 3.068939 3.736478 3.073925 2.289401 1.765022 2.167978 3.803109 2.448361 4.210012 5.108288 3.241318 3.112293 3.534998 3.468274 3.878313 2.791115 0.986068 0.000000 3.540623 2.603850 3.696591 4.626036 3.492842 2.531664 3.288482 3.712652 3.980283 3.837811 5.304149 6.109339 4.595213 4.233063 4.842997 4.591163 5.105428 4.078238 0.961951 1.566065 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:-1.1145,-.2937,-1.8911;-.2749,-.7577,-1.7403;-1.7271,-.7065,-1.2507;-1.2046,1.2339,-1.0591;2.767,.6645,-.4669;2.3576,-.1783,-.7392;.1016,-1.1657,1.6592;.3688,-.1949,1.6643;3.0375,1.113,-1.2728;.323,-1.5265,2.523;-1.3456,1.9087,-.3496;-1.6315,2.7195,-.7795;.7678,1.3424,1.3637;1.5449,1.3081,.7731;.0478,1.7198,.8205;-2.4931,-.7786,.5029;-2.5411,.1821,.6003;-1.7232,-1.0336,1.0406;1.205,-1.6384,-.7829;.8421,-1.6556,.1338;1.4744,-2.537,-.9958; 1.3645846 0.9864934 0.9363401 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= 3.93D-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 -535.322467087461 -535.322467087 1 5.336085569362e+02 -2.057457723194e+03 5.929160233502e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6385 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068042. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 3.09D+01 1.48D+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= 1.87D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.78D-02 1.50D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 5.23D-05 7.30D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 6.46D-08 2.34D-05. 37 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 4.82D-11 6.67D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.82D-14 2.13D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 355 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 62.053 -0.995 62.744 -1.484 -0.724 59.241 70.104 -1.702 74.929 -1.497 -1.434 70.806 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1766.300S Mon Apr 24 07:49:54 2023 -19.15549 -19.14455 -19.13524 -19.13331 -19.11609 -19.11527 -19.11484 -1.04825 -1.03167 -1.02541 -1.02416 -1.00861 -0.99940 -0.99788 -0.57600 -0.55482 -0.55142 -0.54888 -0.53037 -0.52378 -0.52066 -0.44894 -0.42947 -0.41880 -0.40140 -0.39791 -0.39178 -0.37086 -0.34963 -0.34129 -0.33152 -0.33024 -0.32098 -0.31522 -0.30337 -0.00971 0.02506 0.02870 0.03987 0.07059 0.08599 0.09706 0.10290 0.11082 0.12530 0.13206 0.14181 0.14401 0.15777 0.16425 0.16783 0.17727 0.18625 0.19387 0.20660 0.21160 0.21974 0.22274 0.22927 0.23582 0.24281 0.24955 0.25265 0.25439 0.25907 0.26553 0.27558 0.27728 0.28868 0.30093 0.31544 0.36225 0.39986 0.40613 0.43288 0.44397 0.44955 0.48814 0.50932 0.51663 0.52808 0.53487 0.54885 0.55475 0.57029 0.58760 0.59935 0.60819 0.62507 0.62759 0.64499 0.88893 0.92029 0.94029 0.95909 0.96150 0.98033 0.98468 1.00118 1.00992 1.01403 1.01963 1.02602 1.03597 1.04800 1.05776 1.07317 1.07558 1.07981 1.08928 1.10678 1.12697 1.22534 1.23159 1.24950 1.26393 1.27097 1.28739 1.30467 1.31339 1.32916 1.33531 1.36346 1.38533 1.39750 1.40696 1.44151 1.44539 1.46841 1.47947 1.50043 1.52541 1.54461 1.56202 1.57923 1.59511 1.62535 1.64862 1.65357 1.68628 1.73055 1.73896 1.75820 1.77877 1.78403 1.81868 1.84406 2.00360 2.00749 2.02318 2.02993 2.06650 2.17511 2.21684 2.24334 2.27296 2.28601 2.29580 2.30591 2.39630 2.41678 2.45146 2.46664 2.48913 2.51353 2.57578 2.62659 2.64428 2.64873 2.67341 2.69798 2.72948 2.77950 2.79309 2.82332 3.03989 3.06154 3.07422 3.09343 3.11646 3.12569 3.13127 3.13444 3.13982 3.14737 3.16125 3.18418 3.21649 3.22937 3.29041 3.30357 3.31213 3.32646 3.33190 3.34577 3.35314 3.64741 3.66841 3.69555 3.70310 3.72274 3.75524 3.77552 3.87499 3.89429 3.90091 3.90445 3.91988 3.92732 3.93359 4.96676 4.98599 4.99879 5.01399 5.02321 5.03376 5.06866 5.33976 5.35621 5.38498 5.40429 5.41897 5.45073 5.46821 5.61457 5.62687 5.65174 5.66702 5.67823 5.68878 5.69295 49.85873 49.88055 49.89449 49.90808 49.91223 49.94493 49.95379 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 -0.630905 0.343953 0.321793 0.371832 -0.636416 0.355454 -0.748753 0.394454 0.271055 0.304804 -0.720723 0.294732 -0.679159 0.369398 0.381177 -0.618586 0.290236 0.358163 -0.685559 0.363312 0.299739 -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 0.034840 -0.009907 -0.049496 -0.054159 0.071416 0.029813 -0.022508 -0.00000 9.13746028e-01 -3.25163591e-01 -2.25608975e-01 6.20525901e+01 -9.95485175e-01 6.27436769e+01 -1.48422344e+00 -7.23665152e-01 5.92407401e+01 -6.5105 -2.9292 -2.1239 0.0006 0.0007 0.0014 45.4474 61.6064 75.8754 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.4427 61.6058 75.8744 77.7410 89.9881 98.9632 165.4365 190.9737 205.2279 211.3886 220.1962 221.5212 223.8887 250.0437 268.0772 279.4416 299.2611 322.2962 344.5901 399.3405 414.4015 446.6271 474.4970 498.9111 520.3303 563.3534 593.9113 628.0769 695.7774 717.2024 762.5970 794.5946 823.9228 904.9984 1007.4023 1140.6139 1637.5023 1641.0983 1648.9301 1670.1141 1685.9761 1710.3988 1717.9986 3007.6998 3329.2146 3409.3216 3567.1752 3578.7311 3588.3856 3626.0885 3662.5769 3715.3920 3801.7211 3876.4043 3880.1176 3887.1022 3892.3776 4.6882 5.1194 5.9703 6.4947 5.0430 7.0286 4.9598 5.5812 3.3665 2.3303 4.9280 3.3715 3.5523 4.2161 3.0494 1.5267 1.1681 3.4502 1.0887 1.0739 1.0850 1.0541 1.0620 1.0601 1.0566 1.0372 1.0702 1.0796 1.0571 1.0576 1.0627 1.0645 1.0445 1.0783 1.0393 1.0428 1.0762 1.0737 1.0717 1.0700 1.0736 1.0668 1.0684 1.0708 1.0655 1.0639 1.0475 1.0611 1.0688 1.0710 1.0549 1.0699 1.0723 1.0657 1.0673 1.0670 1.0701 0.0057 0.0114 0.0203 0.0231 0.0241 0.0406 0.0800 0.1199 0.0835 0.0614 0.1408 0.0975 0.1049 0.1553 0.1291 0.0702 0.0616 0.2112 0.0762 0.1009 0.1098 0.1239 0.1409 0.1555 0.1685 0.1939 0.2224 0.2509 0.3015 0.3205 0.3641 0.3960 0.4178 0.5203 0.6214 0.7993 1.7002 1.7038 1.7168 1.7585 1.7980 1.8388 1.8579 5.7074 6.9581 7.2860 7.8537 8.0072 8.1082 8.2968 8.3376 8.7018 9.1314 9.4348 9.4677 9.4990 9.5518 6.3809 0.6776 3.7483 0.4854 1.0150 3.0333 7.6432 3.2331 33.3194 35.4831 13.5153 19.4664 70.6978 21.0953 25.3286 11.1092 47.0471 53.6082 46.6799 27.0084 84.7998 53.6712 92.5931 244.1105 24.8920 18.5156 115.7583 37.0237 228.3807 308.7193 269.5178 360.0400 52.0079 53.1013 29.8642 139.7601 85.2622 116.4950 67.6613 46.4247 57.5461 9.4956 65.2096 1114.5751 712.2344 639.8629 314.4400 419.4784 523.1545 671.2795 269.3209 459.2317 182.3937 59.7003 80.4954 58.3549 84.5256 -0.20 -0.07 -0.02 -0.16 -0.00 -0.06 -0.13 -0.06 0.05 -0.13 -0.05 -0.06 0.22 -0.09 0.27 0.14 -0.00 0.10 0.06 0.03 -0.07 0.03 0.04 -0.07 0.59 -0.12 0.37 0.14 0.02 -0.10 -0.04 -0.02 -0.07 -0.06 -0.03 -0.08 -0.03 0.05 -0.07 0.03 0.05 0.00 -0.00 0.01 -0.13 -0.01 -0.02 0.11 -0.01 -0.02 0.09 0.03 -0.00 0.06 -0.03 0.12 -0.13 -0.00 0.09 -0.12 -0.06 0.12 -0.17 -0.10 -0.18 -0.03 -0.11 -0.20 -0.01 -0.10 -0.08 0.04 0.12 -0.12 -0.12 -0.09 0.18 0.01 -0.08 0.18 -0.02 0.00 -0.13 -0.03 -0.01 -0.13 0.06 -0.30 0.31 0.01 -0.01 -0.20 -0.05 0.22 -0.06 -0.16 0.26 -0.06 -0.20 -0.04 -0.09 0.15 0.00 -0.04 0.20 0.01 -0.10 0.09 -0.03 0.21 0.11 0.16 0.22 0.02 -0.05 0.10 0.08 0.03 0.08 -0.06 0.03 0.01 -0.06 0.18 0.12 -0.06 0.14 0.04 0.09 0.14 0.04 0.09 0.14 0.07 0.11 -0.10 0.12 -0.05 -0.04 -0.04 0.05 0.06 -0.08 0.03 0.11 -0.16 -0.05 -0.00 -0.13 -0.09 0.10 -0.08 0.08 0.16 -0.10 -0.04 -0.24 0.08 -0.04 -0.31 0.07 -0.03 -0.19 -0.08 -0.13 -0.19 -0.03 -0.13 -0.19 -0.03 -0.08 0.06 0.28 0.11 0.28 0.30 0.02 0.00 0.13 0.11 0.14 -0.13 -0.02 0.13 -0.16 -0.03 0.09 -0.13 -0.09 -0.04 0.07 -0.22 -0.03 0.08 -0.22 0.02 0.07 -0.17 0.01 0.04 -0.13 -0.21 -0.09 0.09 -0.21 -0.07 0.04 0.22 0.00 0.15 0.11 0.03 0.16 -0.08 -0.11 0.13 0.29 -0.00 0.13 0.02 -0.01 -0.08 -0.04 0.01 -0.01 -0.09 0.09 0.12 -0.10 0.05 0.11 -0.09 0.01 0.08 0.31 0.00 -0.04 0.35 0.00 -0.02 0.26 -0.05 -0.00 -0.22 -0.05 -0.04 -0.10 -0.02 0.01 -0.24 -0.06 -0.03 -0.01 0.06 0.16 -0.01 0.04 0.08 0.03 0.06 0.20 0.05 0.15 -0.04 -0.08 -0.00 0.02 -0.03 -0.02 0.01 0.00 -0.03 -0.04 -0.06 -0.00 -0.07 -0.11 0.03 0.03 0.02 0.01 -0.03 0.15 0.30 -0.16 0.36 0.29 -0.32 -0.13 -0.02 -0.03 -0.10 -0.02 -0.00 -0.08 0.05 -0.05 0.03 -0.24 0.08 -0.30 -0.28 0.28 0.11 -0.11 0.04 0.03 -0.07 -0.03 0.04 -0.08 -0.03 0.01 -0.07 -0.05 -0.08 0.08 -0.09 -0.04 0.19 0.01 -0.04 0.08 -0.04 -0.12 0.09 -0.13 0.20 0.08 -0.10 0.11 0.10 -0.01 -0.07 -0.18 0.28 -0.04 -0.19 0.16 -0.04 0.11 -0.16 -0.01 -0.12 0.29 -0.03 0.07 -0.09 0.00 0.12 -0.02 -0.03 -0.25 -0.18 0.01 -0.17 -0.13 -0.01 -0.20 -0.17 0.11 -0.03 -0.01 0.12 -0.04 0.07 0.03 -0.11 0.07 -0.07 0.22 0.17 -0.06 0.09 0.17 -0.14 0.23 0.04 0.31 -0.00 0.11 0.27 -0.02 0.32 0.14 -0.05 -0.10 0.14 -0.13 -0.01 0.02 0.01 -0.02 -0.05 0.06 -0.09 0.10 -0.03 0.02 0.03 -0.01 0.01 0.17 -0.00 0.03 0.26 -0.05 -0.03 0.04 -0.09 -0.05 0.08 -0.11 -0.13 -0.05 0.00 -0.03 -0.04 0.04 -0.01 -0.06 -0.03 -0.05 -0.15 -0.03 0.07 -0.05 -0.01 -0.05 -0.17 -0.04 0.08 -0.27 0.15 -0.07 -0.13 0.10 -0.01 -0.44 0.13 -0.23 0.09 -0.03 0.08 0.11 -0.01 -0.01 0.17 -0.01 0.18 0.06 -0.11 0.04 -0.01 0.02 0.02 -0.01 0.04 -0.03 -0.31 0.11 -0.11 -0.17 0.09 -0.11 0.00 0.07 0.05 -0.45 0.09 -0.09 0.04 -0.11 0.05 -0.03 -0.13 0.07 -0.05 -0.06 -0.07 -0.03 -0.05 -0.04 -0.03 -0.03 -0.09 0.33 0.01 0.11 0.23 0.01 0.10 0.39 0.10 0.09 -0.08 0.04 -0.08 -0.15 0.04 -0.11 -0.13 0.02 -0.08 0.02 -0.03 0.02 0.02 -0.05 -0.00 0.03 -0.02 0.04 -0.06 0.04 -0.04 0.23 0.05 -0.05 0.19 0.05 0.05 -0.05 -0.03 0.05 -0.04 -0.05 0.10 -0.60 0.31 -0.18 -0.11 -0.05 0.06 -0.11 0.06 -0.08 -0.28 -0.02 -0.11 0.01 0.09 0.16 0.03 0.04 0.19 0.05 0.10 0.12 0.03 -0.01 0.00 0.02 -0.01 -0.01 0.02 -0.00 0.02 -0.08 -0.13 -0.11 -0.05 -0.14 -0.11 -0.17 -0.15 -0.15 -0.04 0.04 -0.01 -0.05 0.00 -0.04 -0.04 0.03 -0.01 0.06 -0.04 0.04 0.06 0.15 -0.04 0.14 0.15 -0.13 -0.01 -0.01 0.07 -0.01 -0.01 0.01 0.79 -0.10 0.07 -0.01 0.05 0.10 0.08 -0.05 0.06 0.26 0.02 0.07 -0.10 0.03 -0.03 -0.07 0.16 0.01 -0.12 -0.05 -0.06 -0.01 0.01 -0.02 -0.02 0.01 0.01 -0.03 -0.00 -0.01 -0.03 -0.16 -0.04 0.02 -0.11 -0.03 -0.13 -0.20 -0.02 0.08 0.13 -0.29 0.04 0.09 -0.17 -0.02 0.07 -0.44 0.02 0.05 -0.07 0.03 0.07 0.07 0.08 0.01 0.19 -0.01 0.03 -0.08 -0.01 0.04 -0.11 -0.49 0.19 -0.04 -0.03 0.06 -0.06 0.05 -0.04 0.01 -0.11 -0.03 0.13 0.00 -0.02 -0.08 0.03 -0.03 -0.05 0.01 -0.02 -0.09 -0.11 -0.06 0.31 -0.00 -0.05 0.24 0.02 -0.06 0.11 0.00 -0.11 0.07 -0.06 -0.07 0.05 -0.01 -0.12 0.11 0.05 0.01 -0.11 0.07 0.06 -0.09 0.06 -0.02 -0.12 0.00 0.04 -0.05 0.01 -0.14 -0.16 -0.03 -0.10 -0.22 -0.09 -0.02 0.04 -0.08 -0.04 0.13 0.64 -0.36 -0.07 -0.13 -0.10 0.02 -0.04 0.02 -0.04 0.06 0.04 -0.05 -0.08 0.06 0.17 -0.09 0.08 0.16 -0.08 0.02 0.14 -0.01 -0.03 0.14 -0.02 -0.02 0.08 0.02 0.01 0.10 0.12 0.11 -0.04 0.08 0.11 -0.06 0.15 0.11 -0.00 0.06 -0.07 -0.05 0.07 -0.04 0.00 0.06 -0.05 -0.04 -0.06 0.11 -0.04 -0.13 0.12 0.07 -0.04 0.14 -0.13 -0.07 -0.02 0.06 0.08 -0.07 0.05 0.67 -0.02 0.27 -0.15 -0.04 0.07 -0.13 0.11 -0.07 -0.15 0.07 -0.13 0.26 -0.06 0.00 0.18 -0.05 -0.10 0.22 0.03 0.13 -0.01 -0.03 0.05 -0.05 -0.03 -0.03 0.02 0.05 0.04 -0.03 -0.04 -0.06 -0.02 -0.06 -0.06 -0.10 -0.05 -0.10 0.02 0.07 0.02 0.02 0.02 -0.15 0.07 0.03 0.05 0.06 -0.06 -0.01 -0.07 -0.07 0.07 -0.04 -0.04 -0.05 -0.06 0.04 0.28 -0.06 0.03 0.16 -0.44 0.22 0.10 -0.04 0.15 0.32 0.06 -0.08 0.01 -0.06 -0.10 0.05 0.01 0.02 -0.11 -0.00 -0.13 -0.12 0.02 -0.01 -0.14 -0.07 -0.00 0.01 -0.01 0.01 -0.02 -0.15 -0.03 0.10 0.13 0.00 -0.26 0.14 -0.04 -0.27 0.31 0.04 -0.21 -0.06 0.22 0.12 -0.04 0.23 0.02 -0.02 0.12 0.11 0.05 -0.13 -0.21 -0.03 0.02 -0.01 0.01 0.00 -0.02 -0.03 -0.04 -0.04 -0.03 -0.04 -0.03 0.20 -0.07 0.02 0.04 -0.04 -0.05 0.03 -0.14 -0.18 -0.62 -0.31 -0.06 0.07 0.03 0.04 0.07 0.03 0.04 0.10 0.06 0.03 -0.01 -0.03 0.01 0.32 0.01 -0.10 -0.06 -0.19 0.00 0.03 -0.02 0.06 0.00 -0.02 0.05 -0.05 -0.04 0.03 -0.01 0.08 0.02 -0.01 0.08 0.03 -0.02 0.07 0.01 -0.05 -0.12 -0.03 0.00 0.00 0.01 0.05 -0.03 0.03 0.03 0.04 -0.01 0.10 0.03 0.06 -0.11 0.02 -0.02 -0.16 -0.01 0.02 -0.10 -0.09 -0.06 0.76 0.14 -0.19 0.03 -0.04 0.03 0.03 -0.04 0.03 -0.02 -0.19 -0.02 0.01 0.01 0.01 -0.34 -0.01 0.02 0.10 0.25 -0.00 0.02 -0.01 0.00 0.02 -0.02 0.00 -0.11 -0.03 -0.06 0.02 0.03 0.02 -0.05 -0.16 -0.17 0.01 0.02 0.01 0.05 -0.02 0.02 0.03 0.01 0.00 -0.23 0.12 0.03 0.01 -0.03 -0.01 0.02 -0.03 0.00 0.05 -0.05 -0.02 -0.06 -0.03 0.01 -0.02 -0.01 -0.01 0.08 0.00 -0.07 0.01 0.01 -0.01 0.03 0.07 0.02 0.01 -0.00 -0.02 0.00 -0.00 0.01 -0.03 -0.01 0.02 0.02 0.02 -0.01 -0.08 -0.02 -0.01 -0.07 -0.02 -0.01 0.82 0.16 0.36 -0.00 -0.01 -0.01 0.01 0.07 0.14 -0.04 0.01 -0.03 -0.01 -0.03 0.03 -0.03 0.00 0.03 -0.07 -0.05 0.25 -0.07 -0.25 -0.01 -0.05 -0.28 -0.00 -0.17 -0.17 -0.11 -0.17 -0.21 0.03 0.00 -0.03 0.04 0.47 0.11 -0.02 0.07 0.27 -0.09 0.06 0.24 -0.09 0.03 0.11 -0.15 0.03 -0.00 0.01 0.04 -0.01 0.09 0.00 -0.07 0.01 0.01 0.03 0.04 -0.01 -0.23 0.02 -0.12 0.08 -0.30 0.00 0.00 -0.00 0.03 -0.00 -0.18 0.11 -0.01 0.10 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.06 -0.01 -0.03 -0.06 0.00 0.01 -0.07 0.00 -0.01 -0.03 0.05 0.02 0.74 -0.17 -0.26 -0.02 -0.01 -0.00 0.22 0.06 -0.04 0.02 0.01 0.00 -0.00 -0.03 -0.02 0.01 -0.00 0.00 0.01 0.00 -0.01 0.05 -0.00 0.06 -0.19 -0.11 0.21 0.01 -0.01 -0.01 -0.16 0.20 -0.06 -0.06 -0.09 0.23 0.00 0.01 0.00 -0.07 -0.10 0.13 -0.14 0.06 -0.11 0.00 -0.02 0.02 0.00 -0.04 -0.01 0.00 0.13 -0.54 0.00 -0.02 -0.01 -0.07 0.00 0.04 0.03 0.54 0.33 -0.10 -0.02 0.01 -0.01 -0.00 0.00 0.13 0.03 -0.04 -0.00 0.04 -0.01 -0.01 -0.19 -0.01 0.03 0.02 -0.06 0.00 0.00 0.00 0.18 -0.00 0.12 0.03 -0.17 -0.12 -0.00 -0.01 0.02 0.13 0.11 0.08 -0.02 -0.04 0.12 0.00 -0.01 0.01 -0.03 -0.02 0.17 -0.11 0.01 -0.09 -0.04 0.09 -0.10 0.00 0.01 -0.00 -0.04 -0.02 0.16 -0.01 0.04 -0.00 -0.05 0.06 -0.12 -0.01 -0.16 -0.10 0.03 0.21 0.06 -0.03 0.00 -0.01 0.30 0.18 0.09 0.00 -0.03 0.02 0.05 0.03 0.07 0.02 -0.06 -0.03 -0.02 -0.01 0.00 0.60 0.03 0.03 -0.12 -0.46 -0.07 -0.00 -0.00 -0.01 0.04 -0.13 0.00 0.09 0.06 -0.14 -0.00 -0.01 0.02 0.09 0.11 -0.17 0.20 -0.10 0.16 -0.11 0.28 -0.30 -0.00 -0.00 0.00 0.04 -0.01 -0.05 0.02 -0.00 -0.01 0.07 -0.02 0.15 -0.02 0.07 0.03 -0.22 -0.16 -0.02 0.01 -0.00 -0.01 0.06 0.26 0.46 -0.00 0.02 -0.01 0.03 -0.03 0.04 -0.02 -0.19 -0.14 -0.02 -0.02 0.02 0.14 0.03 -0.38 0.00 0.10 0.04 -0.01 -0.00 -0.00 -0.06 0.14 -0.02 -0.04 -0.05 0.17 -0.01 0.01 0.02 -0.05 -0.10 -0.11 -0.08 -0.16 -0.17 0.13 -0.15 0.20 -0.01 0.01 0.01 0.21 -0.13 0.14 0.02 -0.00 0.00 0.02 -0.01 0.19 -0.04 -0.11 -0.08 -0.25 -0.19 -0.01 -0.01 0.02 0.02 0.09 -0.11 -0.30 0.00 -0.00 -0.02 -0.12 -0.02 -0.18 -0.07 0.10 0.17 -0.01 -0.01 0.02 0.30 0.04 -0.25 0.05 -0.07 -0.09 0.01 0.01 -0.03 -0.06 0.30 -0.04 -0.14 -0.12 0.31 0.02 -0.01 0.00 -0.10 -0.20 0.10 -0.11 0.32 0.10 0.01 0.12 -0.14 -0.01 0.01 0.01 0.08 -0.07 0.14 0.01 0.01 0.01 0.05 -0.00 0.18 -0.00 -0.15 -0.08 -0.12 -0.21 -0.05 -0.00 -0.02 -0.02 -0.11 0.05 0.19 0.01 0.01 -0.00 0.01 0.02 0.00 -0.02 -0.12 -0.06 -0.00 0.02 -0.02 -0.13 -0.05 0.57 0.07 -0.19 -0.22 0.01 0.01 -0.03 -0.02 0.23 -0.03 -0.09 -0.08 0.22 0.00 0.01 0.01 -0.14 -0.12 0.46 -0.38 0.05 -0.33 0.02 0.09 -0.09 0.01 -0.00 0.00 -0.06 0.02 0.02 -0.03 0.02 0.02 0.08 -0.01 0.13 -0.01 -0.02 -0.01 0.27 -0.26 -0.18 0.01 -0.00 -0.01 -0.06 0.06 0.15 0.00 0.00 -0.01 -0.06 0.04 -0.09 -0.09 -0.07 0.06 0.02 -0.02 0.01 -0.04 0.02 -0.32 0.17 0.24 -0.09 0.01 -0.01 -0.01 0.02 -0.07 -0.00 0.12 0.04 -0.07 0.00 0.01 0.01 0.02 0.07 0.10 -0.08 -0.17 -0.20 -0.16 -0.12 0.11 -0.01 0.00 -0.00 -0.09 0.03 0.05 0.00 -0.00 0.01 -0.07 0.01 0.06 0.00 -0.07 -0.04 0.01 -0.06 -0.02 -0.00 0.02 0.01 -0.05 -0.07 -0.12 -0.02 -0.01 -0.01 0.37 0.02 0.52 0.31 -0.06 -0.50 0.01 0.00 -0.00 -0.01 0.01 -0.03 0.04 0.05 -0.03 0.01 -0.01 -0.02 -0.00 0.14 -0.02 -0.06 -0.06 0.13 -0.01 -0.01 -0.01 0.21 0.43 0.09 0.15 -0.25 -0.01 -0.30 -0.16 0.09 0.00 -0.00 0.00 -0.07 0.04 -0.02 -0.00 0.05 0.00 0.16 -0.00 0.30 0.01 0.03 0.02 -0.06 -0.41 -0.18 0.02 0.01 0.00 -0.02 -0.06 -0.09 0.00 0.00 -0.01 -0.08 -0.00 -0.11 -0.10 -0.14 0.03 -0.01 0.02 -0.01 0.07 -0.01 0.24 -0.02 -0.16 -0.08 -0.01 -0.02 0.01 -0.01 -0.14 0.01 0.15 0.07 -0.15 -0.00 -0.01 0.00 0.12 0.31 0.32 -0.06 -0.19 -0.18 -0.31 -0.03 -0.06 -0.02 0.01 -0.00 0.40 -0.20 0.04 -0.00 -0.04 -0.00 -0.14 0.01 -0.19 0.01 -0.01 -0.01 0.04 0.30 0.13 0.02 -0.01 -0.01 -0.00 0.06 0.13 0.01 0.01 0.02 -0.09 -0.13 -0.12 -0.02 0.03 0.07 0.02 0.01 -0.01 -0.14 -0.01 0.09 -0.00 0.04 0.03 -0.02 -0.00 -0.03 0.05 0.16 0.00 0.18 -0.02 0.29 0.00 0.00 0.01 0.03 0.06 0.01 -0.03 -0.17 -0.14 -0.18 -0.03 -0.02 0.02 -0.02 0.01 -0.49 0.25 -0.05 -0.01 -0.02 0.01 0.16 -0.06 -0.18 -0.07 0.02 -0.00 -0.01 0.17 0.09 0.01 -0.00 -0.01 0.00 0.03 0.06 0.01 -0.02 -0.00 -0.01 0.51 -0.06 -0.18 -0.08 0.20 0.00 0.01 -0.00 -0.02 -0.00 0.07 0.03 -0.02 -0.05 0.03 -0.00 -0.02 -0.01 0.21 -0.02 -0.21 -0.13 0.21 -0.00 -0.00 -0.03 -0.03 0.06 0.36 -0.07 0.20 0.05 0.09 -0.00 0.02 0.00 -0.00 0.00 -0.07 0.04 -0.01 0.02 0.01 -0.02 0.07 -0.01 0.09 -0.01 0.00 -0.00 -0.25 -0.08 0.01 0.00 0.00 0.01 -0.02 -0.04 -0.06 -0.00 -0.00 -0.01 0.01 0.06 0.01 -0.02 -0.03 0.00 0.03 -0.01 -0.02 -0.03 -0.01 -0.05 -0.48 -0.06 0.67 0.01 -0.01 -0.01 -0.03 0.07 -0.02 0.02 -0.03 0.09 -0.01 -0.02 -0.03 0.11 0.30 0.24 0.13 0.18 0.25 0.11 0.06 -0.05 0.01 0.01 0.01 -0.28 0.13 0.05 0.00 -0.00 0.00 -0.25 0.06 0.11 -0.02 -0.09 -0.06 0.04 -0.07 -0.04 -0.01 -0.02 0.00 0.10 0.02 -0.00 -0.01 -0.02 -0.02 0.01 -0.08 0.02 0.16 0.52 0.15 -0.01 -0.01 0.01 0.02 0.01 -0.09 0.12 0.04 -0.15 -0.01 -0.02 -0.02 0.28 0.15 0.10 -0.01 -0.05 0.10 -0.01 -0.01 -0.03 0.05 0.15 0.13 0.10 0.20 0.24 0.20 0.00 0.05 -0.02 -0.02 -0.00 0.36 -0.17 -0.06 -0.03 0.00 0.01 0.26 -0.08 -0.11 -0.05 0.11 0.06 0.08 0.00 -0.02 -0.01 0.01 0.01 -0.01 -0.07 -0.14 0.00 -0.01 -0.01 0.13 0.52 0.15 -0.09 -0.19 -0.02 -0.01 -0.01 0.01 0.08 0.01 -0.11 0.09 0.01 -0.13 -0.03 0.00 -0.01 0.28 0.04 0.11 0.11 0.03 0.05 0.01 0.01 0.01 -0.06 -0.17 -0.19 0.01 -0.12 -0.08 -0.10 -0.04 0.02 0.00 0.01 0.01 -0.07 0.02 0.06 -0.02 -0.00 -0.01 -0.13 0.03 0.09 -0.02 -0.11 -0.07 0.04 -0.02 -0.03 0.00 0.01 -0.00 -0.04 0.00 0.02 0.01 0.01 0.01 -0.06 -0.09 -0.08 -0.08 -0.24 -0.05 0.01 0.00 -0.00 -0.05 -0.00 -0.00 -0.10 -0.00 0.15 -0.03 -0.01 -0.01 0.77 0.13 0.32 -0.04 0.01 -0.07 0.00 0.01 0.02 -0.04 -0.14 -0.18 -0.06 -0.24 -0.21 -0.05 0.06 -0.10 -0.01 -0.01 -0.00 0.24 -0.12 -0.05 0.00 0.02 0.00 0.04 -0.00 0.06 -0.01 0.08 0.05 -0.08 -0.19 -0.07 -0.00 -0.02 -0.02 0.07 0.11 0.20 -0.01 -0.04 -0.03 0.12 0.37 0.14 0.14 0.55 0.19 0.01 0.01 -0.01 -0.07 -0.02 0.15 -0.11 -0.03 0.14 -0.01 0.00 0.01 0.11 -0.05 0.06 0.04 0.05 -0.12 -0.03 -0.01 0.02 0.12 0.26 0.01 -0.02 -0.37 -0.23 0.76 0.24 -0.07 0.00 0.00 0.00 -0.05 0.02 0.01 0.00 -0.00 -0.00 -0.07 0.02 0.03 -0.01 0.01 -0.00 0.00 0.02 0.01 -0.03 -0.00 -0.00 -0.03 0.01 0.03 0.01 0.01 -0.00 0.01 -0.04 0.01 -0.05 -0.14 -0.04 0.01 0.01 -0.01 -0.10 -0.02 0.18 -0.02 -0.05 -0.01 -0.00 -0.00 -0.00 0.01 0.02 0.00 0.01 -0.00 0.01 -0.00 0.00 0.00 0.01 0.02 0.00 -0.00 -0.05 -0.03 0.05 0.03 -0.02 0.00 0.01 0.00 -0.06 0.03 0.02 -0.03 0.01 0.01 0.78 -0.20 -0.29 -0.00 -0.07 -0.05 0.00 -0.02 -0.01 -0.00 -0.00 -0.00 0.01 0.01 0.02 -0.03 0.01 0.01 -0.04 -0.38 0.00 0.13 0.22 -0.07 -0.00 -0.00 -0.00 0.04 -0.00 0.06 -0.01 0.02 0.02 -0.00 0.00 -0.01 0.15 0.02 0.05 -0.03 -0.03 0.08 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.01 0.02 -0.00 0.02 -0.09 0.08 -0.00 -0.02 -0.06 -0.15 -0.15 0.67 -0.00 0.00 0.00 -0.01 0.01 -0.02 0.19 0.45 0.31 0.00 -0.03 -0.01 -0.00 0.00 -0.01 -0.01 0.04 0.08 -0.00 0.00 -0.01 0.05 -0.05 0.05 -0.06 -0.01 0.07 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.02 0.09 -0.26 0.02 -0.08 -0.08 0.21 0.00 -0.00 0.01 0.01 0.01 -0.05 -0.05 -0.01 -0.05 -0.19 0.49 -0.46 0.00 -0.00 -0.01 -0.02 -0.02 0.08 0.01 0.01 0.02 -0.10 0.04 -0.27 0.02 0.06 0.04 -0.07 -0.19 -0.06 0.01 -0.01 0.05 0.03 -0.24 -0.46 -0.00 -0.00 0.02 -0.10 0.09 -0.14 0.11 -0.00 -0.13 0.00 0.00 0.00 -0.04 -0.00 -0.01 -0.01 -0.04 0.00 -0.00 0.01 -0.01 0.03 -0.09 0.01 -0.03 -0.02 0.07 0.00 -0.01 0.01 0.04 0.04 -0.07 -0.08 0.05 -0.05 -0.09 0.20 -0.19 -0.00 -0.00 -0.02 -0.04 -0.05 0.19 -0.02 -0.02 -0.04 0.20 -0.10 0.53 0.05 0.12 0.08 0.13 0.38 0.12 0.00 -0.01 0.02 0.01 -0.10 -0.19 -0.00 -0.00 -0.01 0.04 -0.03 0.05 -0.02 0.04 0.06 -0.01 -0.01 -0.01 0.12 -0.01 0.11 0.02 0.17 0.05 -0.00 -0.03 0.02 -0.06 0.36 -0.01 0.08 0.08 -0.25 0.00 -0.01 0.00 0.03 0.04 -0.04 -0.06 0.06 -0.01 0.01 -0.05 0.05 0.00 -0.00 -0.01 -0.04 -0.04 0.17 0.01 0.00 0.02 -0.00 0.02 -0.28 0.05 0.11 0.07 -0.08 -0.14 -0.03 0.00 0.00 -0.00 -0.01 0.02 0.05 0.00 0.00 0.00 0.01 -0.05 0.01 -0.02 -0.01 0.02 0.02 0.02 0.02 -0.31 0.01 -0.26 -0.06 -0.41 -0.11 -0.00 -0.04 0.02 -0.09 0.54 -0.00 0.12 0.12 -0.37 -0.00 -0.00 0.00 0.03 0.04 -0.02 -0.03 0.04 -0.00 0.07 -0.11 0.11 0.00 -0.00 -0.01 -0.03 -0.03 0.11 0.01 0.00 0.02 -0.13 0.05 -0.30 0.03 0.08 0.05 -0.07 -0.17 -0.05 -0.01 0.00 -0.01 -0.00 0.06 0.10 0.00 -0.01 0.03 -0.15 0.12 -0.22 0.17 -0.00 -0.23 -0.03 -0.03 -0.03 0.37 -0.01 0.28 0.08 0.49 0.14 -0.00 -0.02 0.01 -0.04 0.30 0.00 0.07 0.06 -0.19 0.01 -0.02 0.02 0.12 0.16 -0.20 -0.22 0.20 -0.09 -0.05 0.05 -0.05 -0.00 0.00 0.00 0.02 0.02 -0.07 0.01 0.00 0.02 -0.09 0.05 -0.25 -0.01 -0.06 -0.04 -0.05 -0.15 -0.04 0.00 -0.00 0.00 0.00 -0.03 -0.06 0.01 0.02 -0.04 0.29 -0.25 0.39 -0.36 -0.09 0.42 -0.01 -0.01 -0.01 0.15 -0.00 0.10 0.02 0.20 0.08 -0.00 -0.00 0.00 0.02 0.03 0.01 0.01 0.01 -0.02 -0.01 0.04 -0.03 -0.26 -0.35 0.41 0.46 -0.41 0.18 -0.02 0.09 -0.08 -0.00 -0.00 -0.01 -0.01 -0.02 0.06 0.00 -0.00 0.01 -0.03 0.02 -0.11 0.02 0.02 0.02 -0.02 -0.05 -0.01 0.00 -0.00 0.01 0.00 -0.04 -0.07 0.00 0.01 -0.02 0.13 -0.12 0.17 -0.16 -0.04 0.19 -0.01 -0.00 -0.01 0.08 -0.00 0.10 0.04 0.10 -0.01 0.00 -0.01 0.00 -0.05 0.14 -0.01 0.03 0.03 -0.09 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.01 0.01 -0.03 -0.04 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.02 -0.06 -0.00 0.26 0.94 0.03 0.00 0.00 -0.00 0.01 -0.02 0.05 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.06 0.01 -0.04 -0.05 0.04 -0.05 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.01 0.03 0.00 0.00 -0.01 -0.05 -0.01 0.11 0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.07 0.04 -0.00 0.09 0.06 -0.08 -0.14 0.66 0.70 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 0.02 0.06 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.04 -0.05 0.03 -0.08 0.03 -0.01 0.00 -0.00 0.02 0.00 -0.02 0.08 -0.04 0.06 0.00 0.00 -0.00 0.01 -0.03 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.00 -0.06 -0.00 0.01 0.00 -0.01 -0.00 0.00 0.05 -0.02 0.01 0.04 0.03 -0.04 -0.01 0.04 0.04 0.00 0.01 0.00 -0.05 -0.11 -0.04 0.00 0.01 0.00 -0.03 -0.12 0.01 0.00 0.01 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.04 -0.00 -0.02 0.01 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.07 0.03 -0.05 0.02 0.01 -0.06 -0.36 -0.01 0.90 0.03 -0.09 -0.04 -0.00 -0.00 0.00 0.02 -0.01 0.00 0.03 0.02 -0.03 0.01 -0.06 -0.05 -0.00 -0.01 -0.01 0.09 0.18 0.06 -0.00 -0.01 -0.00 0.03 0.10 -0.01 -0.01 -0.02 0.04 0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 0.02 -0.05 -0.47 0.02 0.32 0.59 -0.31 0.40 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.04 0.02 -0.03 0.00 0.00 -0.00 -0.02 0.00 0.05 0.00 -0.00 -0.00 -0.03 -0.03 0.04 -0.11 0.04 0.00 0.60 0.38 -0.57 0.01 -0.07 -0.07 -0.00 -0.01 -0.00 0.08 0.17 0.05 -0.00 -0.00 0.00 0.00 0.02 -0.00 -0.01 -0.02 0.03 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.01 0.02 -0.01 0.02 -0.01 0.00 -0.09 0.00 0.07 -0.16 0.09 -0.12 0.01 0.00 0.01 0.01 -0.08 -0.01 -0.14 0.05 -0.10 -0.00 -0.00 0.00 0.01 0.00 -0.03 -0.00 0.01 0.00 0.00 0.01 -0.01 0.14 -0.07 0.01 -0.18 -0.11 0.17 -0.02 0.10 0.09 -0.02 -0.03 -0.02 0.28 0.58 0.18 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.04 -0.07 0.10 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.04 -0.01 0.00 -0.34 0.01 0.25 -0.35 0.19 -0.26 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.05 -0.02 0.04 0.00 0.00 -0.01 -0.05 0.00 0.12 0.00 0.00 -0.00 -0.00 0.00 0.00 0.06 -0.03 0.01 0.01 0.01 -0.01 0.01 -0.02 -0.02 -0.01 -0.03 -0.02 0.27 0.56 0.16 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.03 -0.06 0.08 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.05 0.01 0.01 0.56 -0.02 -0.40 0.22 -0.12 0.17 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.04 0.02 -0.03 0.00 -0.00 -0.00 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 -0.01 0.01 -0.15 0.08 -0.02 0.12 0.07 -0.12 0.00 -0.01 -0.02 -0.00 -0.00 -0.00 0.02 0.04 0.01 0.00 0.00 -0.00 -0.01 -0.05 0.00 -0.00 -0.01 0.01 0.01 -0.01 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 0.03 -0.02 0.02 -0.04 0.00 -0.03 -0.04 0.24 0.01 0.72 -0.28 0.51 0.00 0.00 -0.00 -0.03 0.00 0.08 0.00 -0.01 -0.00 -0.06 0.02 -0.00 0.84 -0.44 0.12 0.09 0.09 -0.12 -0.01 0.03 0.03 0.00 0.01 0.00 -0.05 -0.10 -0.03 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.02 -0.03 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.01 0.02 -0.01 0.01 -0.01 0.00 -0.01 -0.01 0.03 0.00 0.11 -0.04 0.08 -0.00 0.00 0.00 0.03 -0.00 -0.07 0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 0.01 -0.02 -0.01 0.02 0.02 -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 -0.01 0.01 -0.02 0.00 -0.00 -0.00 -0.01 0.02 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.03 0.01 -0.02 0.02 -0.06 0.00 -0.07 0.96 0.09 -0.19 0.04 -0.14 -0.00 -0.00 0.00 0.01 -0.00 -0.02 -0.00 0.01 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 -0.00 -0.00 -0.00 -0.01 0.03 -0.05 -0.02 -0.03 -0.02 0.00 0.01 -0.01 0.21 -0.37 0.85 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.02 0.01 -0.02 0.01 -0.02 -0.01 -0.00 -0.01 0.01 -0.09 0.28 0.07 -0.00 0.00 -0.00 0.02 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 0.02 0.04 -0.07 -0.07 0.12 -0.27 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 0.00 -0.00 0.00 -0.01 -0.00 0.02 -0.01 0.01 0.02 -0.05 -0.02 -0.03 -0.03 0.08 -0.27 0.87 0.23 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.01 -0.00 0.01 -0.00 0.03 0.07 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 0.03 0.00 -0.00 0.00 0.02 -0.06 0.02 -0.30 0.85 -0.42 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 0.04 -0.05 -0.06 -0.13 -0.07 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.29 -0.47 0.81 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.04 0.02 -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 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.07 0.02 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 1322.55726 1829.45080 1927.44196 0.99953 -0.02829 -0.01187 0.0269 0.9942 -0.10415 0.01475 0.10378 0.99449 asymmetric 1 0.06549 0.04734 0.04494 1.36458 0.98649 0.93634 463988.6 65.38 88.64 109.17 111.85 129.47 142.39 238.03 274.77 295.28 304.14 316.81 318.72 322.13 359.76 385.70 402.05 430.57 463.71 495.79 574.56 596.23 642.60 682.70 717.82 748.64 810.54 854.51 903.66 1001.07 1031.89 1097.21 1143.24 1185.44 1302.09 1449.43 1641.09 2356.00 2361.17 2372.44 2402.92 2425.74 2460.88 2471.82 4327.41 4790.00 4905.25 5132.37 5149.00 5162.89 5217.13 5269.63 5345.62 5469.83 5577.28 5582.62 5592.67 5600.26 0.176724 0.193336 0.194281 0.134472 -535.145743 -535.129131 -535.128186 -535.187995 121.320 56.849 125.877 0.000 0.000 0.000 0.889 2.981 40.409 0.889 2.981 29.923 119.543 50.887 55.545 1 0.595 1.979 5.006 2 0.597 1.973 4.405 3 0.599 1.965 3.995 4 0.599 1.964 3.947 5 0.602 1.956 3.660 6 0.604 1.950 3.475 7 0.624 1.885 2.487 8 0.634 1.852 2.218 9 0.640 1.832 2.086 10 0.643 1.823 2.032 11 0.647 1.810 1.957 12 0.648 1.808 1.947 13 0.649 1.805 1.927 14 0.663 1.763 1.730 15 0.673 1.732 1.609 16 0.680 1.712 1.537 17 0.692 1.675 1.421 18 0.707 1.631 1.298 19 0.723 1.586 1.191 20 0.765 1.472 0.965 21 0.778 1.439 0.911 22 0.806 1.368 0.806 23 0.831 1.307 0.725 24 0.854 1.252 0.661 25 0.875 1.205 0.609 26 0.919 1.111 0.517 27 0.952 1.045 0.460 0.140329e-61 -61.852853 -142.421457 0.271921e+20 19.434443 44.749460 0.326251e-75 -75.486449 -173.813971 1 0.455101e+01 0.658108 1.515349 2 0.335136e+01 0.525222 1.209367 3 0.271596e+01 0.433923 0.999144 4 0.265001e+01 0.423247 0.974563 5 0.228481e+01 0.358849 0.826281 6 0.207419e+01 0.316848 0.729570 7 0.121994e+01 0.086337 0.198799 8 0.104763e+01 0.020207 0.046527 9 0.969615e+00 -0.013401 -0.030856 10 0.939053e+00 -0.027310 -0.062883 11 0.898232e+00 -0.046611 -0.107327 12 0.892361e+00 -0.049459 -0.113884 13 0.882039e+00 -0.054512 -0.125519 14 0.780533e+00 -0.107609 -0.247778 15 0.721621e+00 -0.141691 -0.326255 16 0.688223e+00 -0.162271 -0.373642 17 0.635751e+00 -0.196713 -0.452948 18 0.582457e+00 -0.234736 -0.540500 19 0.537287e+00 -0.269794 -0.621224 20 0.446541e+00 -0.350138 -0.806223 21 0.425523e+00 -0.371077 -0.854435 22 0.385009e+00 -0.414529 -0.954488 23 0.354130e+00 -0.450837 -1.038091 24 0.329741e+00 -0.481827 -1.109447 25 0.310120e+00 -0.508471 -1.170797 26 0.274986e+00 -0.560690 -1.291036 27 0.252990e+00 -0.596896 -1.374404 0.632190e+06 5.800848 13.356945 1 0.507839e+01 0.705726 1.624995 2 0.388846e+01 0.589777 1.358012 3 0.326160e+01 0.513430 1.182217 4 0.319677e+01 0.504711 1.162139 5 0.283888e+01 0.453146 1.043408 6 0.263360e+01 0.420550 0.968353 7 0.181843e+01 0.259695 0.597971 8 0.166083e+01 0.220325 0.507316 9 0.159094e+01 0.201654 0.464326 10 0.156387e+01 0.194201 0.447164 11 0.152802e+01 0.184128 0.423971 12 0.152289e+01 0.182669 0.420611 13 0.151390e+01 0.180097 0.414689 14 0.142695e+01 0.154408 0.355538 15 0.137792e+01 0.139223 0.320572 16 0.135068e+01 0.130551 0.300606 17 0.130881e+01 0.116878 0.269121 18 0.126763e+01 0.102993 0.237149 19 0.123395e+01 0.091296 0.210217 20 0.117037e+01 0.068324 0.157322 21 0.115656e+01 0.063168 0.145450 22 0.113106e+01 0.053484 0.123152 23 0.111271e+01 0.046380 0.106794 24 0.109894e+01 0.040974 0.094346 25 0.108837e+01 0.036775 0.084677 26 0.107063e+01 0.029639 0.068246 27 0.106036e+01 0.025454 0.058609 0.100000e+01 0.000000 0.000000 0.556406e+08 7.745392 17.834424 0.773043e+06 5.888204 13.558090 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3225 -0.8265 -0.5734 2.5310 -53.6883 -36.3491 -46.3855 -9.4586 -5.7564 -7.2138 -8.2140 9.1252 -0.9112 -9.4586 -5.7564 -7.2138 14.3263 -5.6773 22.1416 7.0393 16.6569 -19.1266 15.9582 -11.4396 -16.4805 -3.3548 -918.7076 -370.4431 -428.4951 -44.0955 -32.1568 -71.9799 -24.5882 -33.8068 -54.2195 -186.9671 -192.0879 -130.8040 -14.8807 -4.9109 -15.2229 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3224671 2.725E-9 1.023E-5 0.1767239 0.1933365 -535.1291306 -535.1281865 -535.1879949 9.3631837,0.2707995,-9.6339831,2.3808569,-5.2823375,3.8176265 C01 [X(H14O7)] -0.6352644 0.7638681 -0.0671368 -0.6814153 0.0733255 0.0802612 0.0940156 -0.7922228 -0.110158 0.0764243 -0.0832367 -0.8463518 0.472752 -0.0819129 0.0853861 -0.110471 0.3190581 -0.0056515 0.0958473 -0.0096813 0.3229276 0.2417024 0.0168828 0.0278845 0.0473431 0.610902 0.0849823 0.0209658 0.0833441 0.3673961 0.4377886 -0.0980871 -0.2932769 -0.127793 0.3189781 0.1208419 -0.2948751 0.1065049 0.6666169 -0.639764 0.1242239 0.0812381 0.1212106 -0.7681642 0.1341978 0.0980517 0.1676717 -0.6476482 0.3434494 0.0503435 -0.1312068 0.0412236 0.4043309 -0.2124503 -0.1077098 -0.2254806 0.4911196 -0.8531423 -0.0549515 0.1529413 -0.0286501 -0.8803211 0.0780232 0.216042 0.1182282 -0.7439104 0.6666628 0.2598623 -0.3608878 0.2476453 0.4558779 -0.2364741 -0.3566783 -0.2502871 0.5164055 0.296903 -0.0604324 0.0001015 -0.0578216 0.252386 -0.0499671 -0.0190174 -0.099996 0.2690012 0.2779385 -0.0104235 -0.0032697 -0.0180436 0.3018156 -0.0128326 -0.0625049 -0.044523 0.2200204 -0.7303436 0.1095834 0.0800465 0.1750792 -0.6436857 -0.0066176 0.118514 0.0288577 -0.8735083 0.2188158 -0.038695 -0.0030019 -0.0805873 0.2980736 -0.0220116 -0.054027 -0.0262256 0.2817587 -0.8869445 0.0123589 0.0899328 0.0155444 -0.7855072 0.1092884 0.1008271 0.1171475 -0.8159223 0.2939593 -0.1683334 -0.0355112 -0.1395029 0.62946 0.0491822 -0.047798 0.056124 0.3403958 0.5721856 -0.0739492 0.1949258 -0.0968031 0.2497496 -0.0407268 0.1891313 -0.0418712 0.4547363 -0.6828285 0.0001294 -0.0898846 -0.0120215 -0.8867683 -0.009932 -0.0896996 -0.044897 -0.5101212 0.3168231 0.0305443 -0.0205852 0.0198476 0.4092104 -0.0230955 0.0196335 -0.021648 0.2120221 0.4686937 -0.0842856 0.1534062 -0.0663822 0.3695615 -0.0718046 0.1147259 -0.0747856 0.3277681 -0.5972291 0.0513106 -0.0780017 0.0951717 -0.8476348 -0.0597857 -0.0484727 -0.0195856 -0.7755462 0.2381222 -0.0411485 0.0161368 -0.0559925 0.6892741 0.2624203 0.0011298 0.2670696 0.44108 0.2258709 -0.0163456 0.0533649 -0.0630122 0.2956264 0.0225714 0.0294901 -0.0027299 0.3017598 62.7030092|-0.7776684|62.188657|-1.5283472|-0.7226411|59.1453409 0.000005072 0.000002907 0.000027330 -0.000005179 -0.000000304 -0.000011500 0.000004538 -0.000002002 -0.000010156 0.000001095 -0.000001587 -0.000019290 0.000008654 0.000027458 0.000005208 -0.000005440 -0.000016209 0.000005275 0.000007601 -0.000004004 -0.000003725 -0.000012960 -0.000004825 0.000014495 -0.000004904 -0.000000883 0.000000731 0.000000693 -0.000001496 -0.000003678 0.000000885 0.000002747 0.000003781 -0.000003944 -0.000002008 -0.000004403 0.000025867 0.000011637 -0.000007008 -0.000018415 -0.000033921 -0.000004485 -0.000002472 0.000006870 0.000007850 0.000001537 -0.000016961 -0.000003748 0.000004327 0.000010350 -0.000000712 -0.000012249 0.000005499 0.000005122 0.000005579 0.000004340 -0.000005124 -0.000000561 0.000013426 0.000002146 0.000000279 -0.000001034 0.000001893 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:1.0554,.3615,1.9192;.2097,.7987,1.7278;.8108,-.5778,2.0363;1.9678,-.0098,.4827;-.733,2.4019,-1.3443;-1.0709,2.1477,-.465;-1.5753,-1.2518,-.3875;-.9654,-.9031,-1.1087;-.2231,3.2074,-1.2219;-2.2918,-1.7227,-.8236;2.2943,-.4748,-.3271;3.2282,-.2665,-.419;.1288,-.1633,-2.0405;-.0747,.7906,-1.989;.9937,-.2664,-1.5965;.4898,-2.3136,1.2939;1.2191,-2.2578,.6617;-.3042,-2.1506,.7555;-1.5892,1.0995,.9824;-1.7606,.2228,.5647;-2.3409,1.2919,1.551; 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:1.0554,.3615,1.9192;.2097,.7987,1.7278;.8108,-.5778,2.0363;1.9678,-.0098,.4827;-.733,2.4019,-1.3443;-1.0709,2.1477,-.465;-1.5753,-1.2518,-.3875;-.9654,-.9031,-1.1087;-.2231,3.2074,-1.2219;-2.2918,-1.7227,-.8236;2.2943,-.4748,-.3271;3.2282,-.2665,-.419;.1288,-.1633,-2.0405;-.0747,.7906,-1.989;.9937,-.2664,-1.5965;.4898,-2.3136,1.2939;1.2191,-2.2578,.6617;-.3042,-2.1506,.7555;-1.5892,1.0995,.9824;-1.7606,.2228,.5647;-2.3409,1.2919,1.551; 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/ CONF19 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 35 395.6294404930 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) -0.0187646726 0.000000 0.971055 0.000000 0.977650 1.533355 0.000000 1.741746 2.301022 2.018606 0.000000 4.244087 3.591272 4.763494 4.055715 0.000000 3.660002 2.875416 4.150353 3.845273 0.975709 0.000000 3.852780 3.444563 3.467360 3.854018 3.869707 3.437592 0.000000 3.853625 3.510313 3.626498 3.454545 3.321514 3.119723 1.006881 0.000000 4.427197 3.832768 5.100246 4.249220 0.961113 1.553864 4.733797 4.178446 0.000000 4.803162 4.373145 4.372193 4.773350 4.440000 4.074240 0.961938 1.585128 5.361331 0.000000 2.698171 3.192213 2.792296 0.989307 4.298346 4.268658 3.947357 3.379345 4.549424 4.778774 0.000000 3.253058 3.854172 3.459609 1.570862 4.864988 4.930747 4.903626 4.297300 4.962265 5.723190 0.961210 0.000000 4.100425 3.890057 4.154237 3.126094 2.794261 3.043412 2.611791 1.616407 3.486473 3.126044 2.778990 3.499505 0.000000 4.090899 3.727746 4.342807 3.304832 1.856250 2.270920 2.998020 2.106342 2.540001 3.548315 3.158446 3.806771 0.976669 0.000000 3.571830 3.577728 3.650677 2.310367 3.188346 3.372085 3.005428 2.116892 3.699797 3.675996 1.829335 2.525743 0.977736 1.553339 0.000000 2.804821 3.154830 1.915001 2.854844 5.540019 5.043069 2.866909 3.143166 6.108910 3.545456 3.043840 3.824060 3.984057 4.553265 3.577582 0.000000 2.910118 3.390815 2.208769 2.376160 5.435834 5.091370 3.149914 3.121167 5.957880 3.849597 2.304904 3.028096 3.588594 4.241813 3.019217 0.966837 0.000000 3.084326 3.147622 2.314579 3.133573 5.031770 4.533518 1.931352 2.338533 5.711795 2.574377 3.276023 4.172141 3.457564 4.029348 3.281215 0.973034 1.529967 0.000000 2.901065 1.970345 3.111942 3.759297 2.800537 1.860739 2.721198 2.961707 3.341921 3.423380 4.390355 5.199719 3.699207 3.349422 3.897149 4.008527 4.388734 3.502230 0.000000 3.127822 2.359290 3.068939 3.736478 3.073925 2.289401 1.765022 2.167978 3.803109 2.448361 4.210012 5.108288 3.241318 3.112293 3.534998 3.468274 3.878313 2.791115 0.986068 0.000000 3.540623 2.603850 3.696591 4.626036 3.492842 2.531664 3.288482 3.712652 3.980283 3.837811 5.304149 6.109339 4.595213 4.233063 4.842997 4.591163 5.105428 4.078238 0.961951 1.566065 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:-1.1145,-.2937,-1.8911;-.2749,-.7577,-1.7403;-1.7271,-.7065,-1.2507;-1.2046,1.2339,-1.0591;2.767,.6645,-.4669;2.3576,-.1783,-.7392;.1016,-1.1657,1.6592;.3688,-.1949,1.6643;3.0375,1.113,-1.2728;.323,-1.5265,2.523;-1.3456,1.9087,-.3496;-1.6315,2.7195,-.7795;.7678,1.3424,1.3637;1.5449,1.3081,.7731;.0478,1.7198,.8205;-2.4931,-.7786,.5029;-2.5411,.1821,.6003;-1.7232,-1.0336,1.0406;1.205,-1.6384,-.7829;.8421,-1.6556,.1338;1.4744,-2.537,-.9958; 1.3645846 0.9864934 0.9363401 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= 3.93D-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 -535.322467087455 -535.322467087 1 5.336085598876e+02 -2.057457724160e+03 5.929160213642e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT26.800S Mon Apr 24 07:49:57 2023 -19.15549 -19.14455 -19.13524 -19.13331 -19.11609 -19.11527 -19.11484 -1.04825 -1.03167 -1.02541 -1.02416 -1.00861 -0.99940 -0.99788 -0.57600 -0.55482 -0.55142 -0.54888 -0.53037 -0.52378 -0.52066 -0.44894 -0.42947 -0.41880 -0.40140 -0.39791 -0.39178 -0.37086 -0.34963 -0.34129 -0.33152 -0.33024 -0.32098 -0.31522 -0.30337 -0.00971 0.02506 0.02870 0.03987 0.07059 0.08599 0.09706 0.10290 0.11082 0.12530 0.13206 0.14181 0.14401 0.15777 0.16425 0.16783 0.17727 0.18625 0.19387 0.20660 0.21160 0.21974 0.22274 0.22927 0.23582 0.24281 0.24955 0.25265 0.25439 0.25907 0.26553 0.27558 0.27728 0.28868 0.30093 0.31544 0.36225 0.39986 0.40613 0.43288 0.44397 0.44955 0.48814 0.50932 0.51663 0.52808 0.53487 0.54885 0.55475 0.57029 0.58760 0.59935 0.60819 0.62507 0.62759 0.64499 0.88893 0.92029 0.94029 0.95909 0.96150 0.98033 0.98468 1.00118 1.00992 1.01403 1.01963 1.02602 1.03597 1.04800 1.05776 1.07317 1.07558 1.07981 1.08928 1.10678 1.12697 1.22534 1.23159 1.24950 1.26393 1.27097 1.28739 1.30467 1.31339 1.32916 1.33531 1.36346 1.38533 1.39750 1.40696 1.44151 1.44539 1.46841 1.47947 1.50043 1.52541 1.54461 1.56202 1.57923 1.59511 1.62535 1.64862 1.65357 1.68628 1.73055 1.73896 1.75820 1.77877 1.78403 1.81868 1.84406 2.00360 2.00749 2.02318 2.02993 2.06650 2.17511 2.21684 2.24334 2.27296 2.28601 2.29580 2.30591 2.39630 2.41678 2.45146 2.46664 2.48913 2.51353 2.57578 2.62659 2.64428 2.64873 2.67341 2.69798 2.72948 2.77950 2.79308 2.82332 3.03989 3.06154 3.07422 3.09343 3.11646 3.12569 3.13127 3.13444 3.13982 3.14737 3.16125 3.18418 3.21649 3.22937 3.29041 3.30357 3.31213 3.32646 3.33190 3.34577 3.35314 3.64741 3.66841 3.69555 3.70310 3.72274 3.75524 3.77552 3.87499 3.89429 3.90091 3.90445 3.91988 3.92732 3.93359 4.96676 4.98599 4.99879 5.01399 5.02321 5.03376 5.06866 5.33976 5.35621 5.38498 5.40429 5.41897 5.45073 5.46821 5.61457 5.62687 5.65174 5.66702 5.67823 5.68878 5.69295 49.85873 49.88055 49.89449 49.90808 49.91223 49.94493 49.95379 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 -0.630905 0.343952 0.321793 0.371832 -0.636416 0.355454 -0.748753 0.394454 0.271054 0.304804 -0.720723 0.294732 -0.679160 0.369398 0.381177 -0.618586 0.290236 0.358163 -0.685560 0.363312 0.299740 -0.00000 2.3225 -0.8265 -0.5734 2.5310 -53.6883 -36.3491 -46.3855 -9.4586 -5.7564 -7.2138 -8.2140 9.1252 -0.9112 -9.4586 -5.7564 -7.2138 14.3263 -5.6773 22.1416 7.0393 16.6569 -19.1266 15.9582 -11.4396 -16.4805 -3.3548 -918.7076 -370.4430 -428.4951 -44.0955 -32.1568 -71.9799 -24.5881 -33.8068 -54.2195 -186.9671 -192.0880 -130.8040 -14.8807 -4.9109 -15.2229 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF19 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3224671 RMSD=3.626e-09 Dipole=-0.6352641,0.7638682,-0.0671364 Quadrupole=9.3631861,0.2707985,-9.6339846,2.3808575,-5.2823363,3.8176246 PG=C01 [X(H14O7)] 0 1.0553736695 0.3614993316 1.9191922216 0 0.209671875 0.7986682974 1.7278316525 0 0.8108133492 -0.577794519 2.0363074293 0 1.9677704411 -0.0097567245 0.4827457419 0 -0.7330493184 2.4019401061 -1.3443059759 0 -1.0708643849 2.1477161202 -0.4649547858 0 -1.5753340788 -1.2517750287 -0.3874581107 0 -0.9653695954 -0.9030500406 -1.1086680367 0 -0.2231377788 3.2073858184 -1.2218919068 0 -2.2918429842 -1.7226903006 -0.8235537802 0 2.294337794 -0.4748472288 -0.3270529163 0 3.2281812025 -0.2664830328 -0.4189548309 0 0.1287708727 -0.163292272 -2.0405404604 0 -0.0746945746 0.790559373 -1.9890438556 0 0.9937144208 -0.266439727 -1.5964669803 0 0.4897798147 -2.3135984799 1.2939114264 0 1.2191482664 -2.2577944326 0.6617081954 0 -0.3041717519 -2.150586375 0.7555227968 0 -1.5892413799 1.0994516721 0.9823797881 0 -1.7605629317 0.222776318 0.5647449835 0 -2.3409045604 1.2919415832 1.5509741905 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:1.0554,.3615,1.9192;.2097,.7987,1.7278;.8108,-.5778,2.0363;1.9678,-.0098,.4827;-.733,2.4019,-1.3443;-1.0709,2.1477,-.465;-1.5753,-1.2518,-.3875;-.9654,-.9031,-1.1087;-.2231,3.2074,-1.2219;-2.2918,-1.7227,-.8236;2.2943,-.4748,-.3271;3.2282,-.2665,-.419;.1288,-.1633,-2.0405;-.0747,.7906,-1.989;.9937,-.2664,-1.5965;.4898,-2.3136,1.2939;1.2191,-2.2578,.6617;-.3042,-2.1506,.7555;-1.5892,1.0995,.9824;-1.7606,.2228,.5647;-2.3409,1.2919,1.551; 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/ CONF19 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 35 395.6294404930 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) -0.0187646726 0.000000 0.971055 0.000000 0.977650 1.533355 0.000000 1.741746 2.301022 2.018606 0.000000 4.244087 3.591272 4.763494 4.055715 0.000000 3.660002 2.875416 4.150353 3.845273 0.975709 0.000000 3.852780 3.444563 3.467360 3.854018 3.869707 3.437592 0.000000 3.853625 3.510313 3.626498 3.454545 3.321514 3.119723 1.006881 0.000000 4.427197 3.832768 5.100246 4.249220 0.961113 1.553864 4.733797 4.178446 0.000000 4.803162 4.373145 4.372193 4.773350 4.440000 4.074240 0.961938 1.585128 5.361331 0.000000 2.698171 3.192213 2.792296 0.989307 4.298346 4.268658 3.947357 3.379345 4.549424 4.778774 0.000000 3.253058 3.854172 3.459609 1.570862 4.864988 4.930747 4.903626 4.297300 4.962265 5.723190 0.961210 0.000000 4.100425 3.890057 4.154237 3.126094 2.794261 3.043412 2.611791 1.616407 3.486473 3.126044 2.778990 3.499505 0.000000 4.090899 3.727746 4.342807 3.304832 1.856250 2.270920 2.998020 2.106342 2.540001 3.548315 3.158446 3.806771 0.976669 0.000000 3.571830 3.577728 3.650677 2.310367 3.188346 3.372085 3.005428 2.116892 3.699797 3.675996 1.829335 2.525743 0.977736 1.553339 0.000000 2.804821 3.154830 1.915001 2.854844 5.540019 5.043069 2.866909 3.143166 6.108910 3.545456 3.043840 3.824060 3.984057 4.553265 3.577582 0.000000 2.910118 3.390815 2.208769 2.376160 5.435834 5.091370 3.149914 3.121167 5.957880 3.849597 2.304904 3.028096 3.588594 4.241813 3.019217 0.966837 0.000000 3.084326 3.147622 2.314579 3.133573 5.031770 4.533518 1.931352 2.338533 5.711795 2.574377 3.276023 4.172141 3.457564 4.029348 3.281215 0.973034 1.529967 0.000000 2.901065 1.970345 3.111942 3.759297 2.800537 1.860739 2.721198 2.961707 3.341921 3.423380 4.390355 5.199719 3.699207 3.349422 3.897149 4.008527 4.388734 3.502230 0.000000 3.127822 2.359290 3.068939 3.736478 3.073925 2.289401 1.765022 2.167978 3.803109 2.448361 4.210012 5.108288 3.241318 3.112293 3.534998 3.468274 3.878313 2.791115 0.986068 0.000000 3.540623 2.603850 3.696591 4.626036 3.492842 2.531664 3.288482 3.712652 3.980283 3.837811 5.304149 6.109339 4.595213 4.233063 4.842997 4.591163 5.105428 4.078238 0.961951 1.566065 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:-1.1145,-.2937,-1.8911;-.2749,-.7577,-1.7403;-1.7271,-.7065,-1.2507;-1.2046,1.2339,-1.0591;2.767,.6645,-.4669;2.3576,-.1783,-.7392;.1016,-1.1657,1.6592;.3688,-.1949,1.6643;3.0375,1.113,-1.2728;.323,-1.5265,2.523;-1.3456,1.9087,-.3496;-1.6315,2.7195,-.7795;.7678,1.3424,1.3637;1.5449,1.3081,.7731;.0478,1.7198,.8205;-2.4931,-.7786,.5029;-2.5411,.1821,.6003;-1.7232,-1.0336,1.0406;1.205,-1.6384,-.7829;.8421,-1.6556,.1338;1.4744,-2.537,-.9958; 1.3645846 0.9864934 0.9363401 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= 3.93D-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 -535.322467087456 -535.322467087 1 5.336085598876e+02 -2.057457724160e+03 5.929160213642e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.2042 172.10 0.0364 0.000 35 36 0.69590 -535.057716052 2 Singlet-A 7.5002 165.31 0.0492 0.000 34 36 0.69030 3 Singlet-A 7.6244 162.62 0.0416 0.000 33 36 0.67285 4 Singlet-A 7.7756 159.45 0.0185 0.000 31 36 0.31274 32 36 0.57652 32 38 -0.10400 33 36 -0.10663 5 Singlet-A 7.8821 157.30 0.0235 0.000 31 36 0.55923 31 37 -0.18909 32 36 -0.31484 32 37 0.15272 6 Singlet-A 7.9901 155.17 0.0130 0.000 29 36 -0.16131 30 36 0.64575 30 38 0.13113 35 37 -0.10727 7 Singlet-A 8.1235 152.62 0.0370 0.000 29 36 0.11114 30 36 0.13917 35 37 0.66531 8 Singlet-A 8.2006 151.19 0.1238 0.000 29 36 0.63271 29 37 0.11264 30 36 0.13226 30 38 0.11237 35 37 -0.13450 9 Singlet-A 8.3444 148.58 0.0006 0.000 35 38 0.67828 10 Singlet-A 8.4481 146.76 0.0184 0.000 31 36 0.10104 31 37 0.12475 33 37 0.19230 34 37 0.57116 34 38 0.26515 11 Singlet-A 8.4954 145.94 0.0141 0.000 31 36 -0.12866 31 38 -0.10055 32 36 -0.10556 32 39 0.11345 33 38 -0.15227 34 37 -0.23665 34 38 0.57753 12 Singlet-A 8.5604 144.83 0.0164 0.000 31 37 0.20582 32 36 -0.11201 32 37 -0.22176 33 37 0.50091 34 37 -0.30240 13 Singlet-A 8.6343 143.59 0.0022 0.000 28 36 0.10461 31 36 0.12858 31 37 0.40278 31 39 0.11652 32 37 -0.25300 32 38 -0.12238 33 37 -0.34653 35 39 0.22409 35 40 -0.11258 14 Singlet-A 8.6582 143.20 0.0187 0.000 31 36 -0.11226 31 38 -0.16553 32 38 -0.24605 32 39 0.12995 33 37 0.21470 33 38 -0.20404 33 39 0.10654 34 38 -0.17917 34 39 -0.15239 35 39 0.41479 15 Singlet-A 8.6903 142.67 0.0085 0.000 31 38 0.19304 31 39 -0.12702 32 38 0.29080 32 39 -0.11935 34 38 0.16680 34 39 0.21228 35 39 0.47432 16 Singlet-A 8.8338 140.35 0.0120 0.000 32 38 -0.13464 33 38 0.62939 33 39 0.10546 34 39 -0.14538 35 39 0.11046 17 Singlet-A 8.8990 139.32 0.0007 0.000 28 36 0.39958 32 37 0.25158 32 38 -0.13232 34 39 0.45305 18 Singlet-A 8.9604 138.37 0.0121 0.000 28 36 0.38765 30 38 -0.17052 31 37 0.11845 31 38 0.15718 32 37 0.21952 32 38 0.14733 32 39 -0.18131 34 39 -0.36172 19 Singlet-A 8.9821 138.03 0.0089 0.000 28 36 0.26762 29 36 -0.12119 30 36 -0.11796 30 38 0.40079 30 39 0.20263 31 37 -0.20594 32 37 -0.26196 34 39 -0.16983 20 Singlet-A 9.0143 137.54 0.0036 0.000 28 36 -0.23056 30 36 -0.10692 30 38 0.36418 30 39 0.14002 31 37 0.31922 32 37 0.35782 34 39 -0.13888 PT1523.600S Mon Apr 24 07:53:08 2023 -19.15549 -19.14455 -19.13524 -19.13331 -19.11609 -19.11527 -19.11484 -1.04825 -1.03167 -1.02541 -1.02416 -1.00861 -0.99940 -0.99788 -0.57600 -0.55482 -0.55142 -0.54888 -0.53037 -0.52378 -0.52066 -0.44894 -0.42947 -0.41880 -0.40140 -0.39791 -0.39178 -0.37086 -0.34963 -0.34129 -0.33152 -0.33024 -0.32098 -0.31522 -0.30337 -0.00971 0.02506 0.02870 0.03987 0.07059 0.08599 0.09706 0.10290 0.11082 0.12530 0.13206 0.14181 0.14401 0.15777 0.16425 0.16783 0.17727 0.18625 0.19387 0.20660 0.21160 0.21974 0.22274 0.22927 0.23582 0.24281 0.24955 0.25265 0.25439 0.25907 0.26553 0.27558 0.27728 0.28868 0.30093 0.31544 0.36225 0.39986 0.40613 0.43288 0.44397 0.44955 0.48814 0.50932 0.51663 0.52808 0.53487 0.54885 0.55475 0.57029 0.58760 0.59935 0.60819 0.62507 0.62759 0.64499 0.88893 0.92029 0.94029 0.95909 0.96150 0.98033 0.98468 1.00118 1.00992 1.01403 1.01963 1.02602 1.03597 1.04800 1.05776 1.07317 1.07558 1.07981 1.08928 1.10678 1.12697 1.22534 1.23159 1.24950 1.26393 1.27097 1.28739 1.30467 1.31339 1.32916 1.33531 1.36346 1.38533 1.39750 1.40696 1.44151 1.44539 1.46841 1.47947 1.50043 1.52541 1.54461 1.56202 1.57923 1.59511 1.62535 1.64862 1.65357 1.68628 1.73055 1.73896 1.75820 1.77877 1.78403 1.81868 1.84406 2.00360 2.00749 2.02318 2.02993 2.06650 2.17511 2.21684 2.24334 2.27296 2.28601 2.29580 2.30591 2.39630 2.41678 2.45146 2.46664 2.48913 2.51353 2.57578 2.62659 2.64428 2.64873 2.67341 2.69798 2.72948 2.77950 2.79308 2.82332 3.03989 3.06154 3.07422 3.09343 3.11646 3.12569 3.13127 3.13444 3.13982 3.14737 3.16125 3.18418 3.21649 3.22937 3.29041 3.30357 3.31213 3.32646 3.33190 3.34577 3.35314 3.64741 3.66841 3.69555 3.70310 3.72274 3.75524 3.77552 3.87499 3.89429 3.90091 3.90445 3.91988 3.92732 3.93359 4.96676 4.98599 4.99879 5.01399 5.02321 5.03376 5.06866 5.33976 5.35621 5.38498 5.40429 5.41897 5.45073 5.46821 5.61457 5.62687 5.65174 5.66702 5.67823 5.68878 5.69295 49.85873 49.88055 49.89449 49.90808 49.91223 49.94493 49.95379 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 -0.630905 0.343952 0.321793 0.371832 -0.636416 0.355454 -0.748753 0.394454 0.271054 0.304804 -0.720723 0.294732 -0.679160 0.369398 0.381177 -0.618586 0.290236 0.358163 -0.685560 0.363312 0.299740 -0.00000 2.3225 -0.8265 -0.5734 2.5310 -53.6883 -36.3491 -46.3855 -9.4586 -5.7564 -7.2138 -8.2140 9.1252 -0.9112 -9.4586 -5.7564 -7.2138 14.3263 -5.6773 22.1416 7.0393 16.6569 -19.1266 15.9582 -11.4396 -16.4805 -3.3548 -918.7076 -370.4430 -428.4951 -44.0955 -32.1568 -71.9799 -24.5881 -33.8068 -54.2195 -186.9671 -192.0880 -130.8040 -14.8807 -4.9109 -15.2229 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF19gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3224671 RMSD=3.626e-09 PG=C01 [X(H14O7)] 0 1.0553736695 0.3614993316 1.9191922216 0 0.209671875 0.7986682974 1.7278316525 0 0.8108133492 -0.577794519 2.0363074293 0 1.9677704411 -0.0097567245 0.4827457419 0 -0.7330493184 2.4019401061 -1.3443059759 0 -1.0708643849 2.1477161202 -0.4649547858 0 -1.5753340788 -1.2517750287 -0.3874581107 0 -0.9653695954 -0.9030500406 -1.1086680367 0 -0.2231377788 3.2073858184 -1.2218919068 0 -2.2918429842 -1.7226903006 -0.8235537802 0 2.294337794 -0.4748472288 -0.3270529163 0 3.2281812025 -0.2664830328 -0.4189548309 0 0.1287708727 -0.163292272 -2.0405404604 0 -0.0746945746 0.790559373 -1.9890438556 0 0.9937144208 -0.266439727 -1.5964669803 0 0.4897798147 -2.3135984799 1.2939114264 0 1.2191482664 -2.2577944326 0.6617081954 0 -0.3041717519 -2.150586375 0.7555227968 0 -1.5892413799 1.0994516721 0.9823797881 0 -1.7605629317 0.222776318 0.5647449835 0 -2.3409045604 1.2919415832 1.5509741905 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:1.0554,.3615,1.9192;.2097,.7987,1.7278;.8108,-.5778,2.0363;1.9678,-.0098,.4827;-.733,2.4019,-1.3443;-1.0709,2.1477,-.465;-1.5753,-1.2518,-.3875;-.9654,-.9031,-1.1087;-.2231,3.2074,-1.2219;-2.2918,-1.7227,-.8236;2.2943,-.4748,-.3271;3.2282,-.2665,-.419;.1288,-.1633,-2.0405;-.0747,.7906,-1.989;.9937,-.2664,-1.5965;.4898,-2.3136,1.2939;1.2191,-2.2578,.6617;-.3042,-2.1506,.7555;-1.5892,1.0995,.9824;-1.7606,.2228,.5647;-2.3409,1.2919,1.551; 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/ CONF19 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 35 395.6294404930 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) -0.0187646726 0.000000 0.971055 0.000000 0.977650 1.533355 0.000000 1.741746 2.301022 2.018606 0.000000 4.244087 3.591272 4.763494 4.055715 0.000000 3.660002 2.875416 4.150353 3.845273 0.975709 0.000000 3.852780 3.444563 3.467360 3.854018 3.869707 3.437592 0.000000 3.853625 3.510313 3.626498 3.454545 3.321514 3.119723 1.006881 0.000000 4.427197 3.832768 5.100246 4.249220 0.961113 1.553864 4.733797 4.178446 0.000000 4.803162 4.373145 4.372193 4.773350 4.440000 4.074240 0.961938 1.585128 5.361331 0.000000 2.698171 3.192213 2.792296 0.989307 4.298346 4.268658 3.947357 3.379345 4.549424 4.778774 0.000000 3.253058 3.854172 3.459609 1.570862 4.864988 4.930747 4.903626 4.297300 4.962265 5.723190 0.961210 0.000000 4.100425 3.890057 4.154237 3.126094 2.794261 3.043412 2.611791 1.616407 3.486473 3.126044 2.778990 3.499505 0.000000 4.090899 3.727746 4.342807 3.304832 1.856250 2.270920 2.998020 2.106342 2.540001 3.548315 3.158446 3.806771 0.976669 0.000000 3.571830 3.577728 3.650677 2.310367 3.188346 3.372085 3.005428 2.116892 3.699797 3.675996 1.829335 2.525743 0.977736 1.553339 0.000000 2.804821 3.154830 1.915001 2.854844 5.540019 5.043069 2.866909 3.143166 6.108910 3.545456 3.043840 3.824060 3.984057 4.553265 3.577582 0.000000 2.910118 3.390815 2.208769 2.376160 5.435834 5.091370 3.149914 3.121167 5.957880 3.849597 2.304904 3.028096 3.588594 4.241813 3.019217 0.966837 0.000000 3.084326 3.147622 2.314579 3.133573 5.031770 4.533518 1.931352 2.338533 5.711795 2.574377 3.276023 4.172141 3.457564 4.029348 3.281215 0.973034 1.529967 0.000000 2.901065 1.970345 3.111942 3.759297 2.800537 1.860739 2.721198 2.961707 3.341921 3.423380 4.390355 5.199719 3.699207 3.349422 3.897149 4.008527 4.388734 3.502230 0.000000 3.127822 2.359290 3.068939 3.736478 3.073925 2.289401 1.765022 2.167978 3.803109 2.448361 4.210012 5.108288 3.241318 3.112293 3.534998 3.468274 3.878313 2.791115 0.986068 0.000000 3.540623 2.603850 3.696591 4.626036 3.492842 2.531664 3.288482 3.712652 3.980283 3.837811 5.304149 6.109339 4.595213 4.233063 4.842997 4.591163 5.105428 4.078238 0.961951 1.566065 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:-1.1145,-.2937,-1.8911;-.2749,-.7577,-1.7403;-1.7271,-.7065,-1.2507;-1.2046,1.2339,-1.0591;2.767,.6645,-.4669;2.3576,-.1783,-.7392;.1016,-1.1657,1.6592;.3688,-.1949,1.6643;3.0375,1.113,-1.2728;.323,-1.5265,2.523;-1.3456,1.9087,-.3496;-1.6315,2.7195,-.7795;.7678,1.3424,1.3637;1.5449,1.3081,.7731;.0478,1.7198,.8205;-2.4931,-.7786,.5029;-2.5411,.1821,.6003;-1.7232,-1.0336,1.0406;1.205,-1.6384,-.7829;.8421,-1.6556,.1338;1.4744,-2.537,-.9958; 1.3645846 0.9864934 0.9363401 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= 2.19D-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 -535.328083130358 -535.344678002568 -0.016594872210 -535.344798163297 -0.000120160729 -535.344877893933 -0.000079730635 -535.344893011192 -0.000015117260 -535.344893319381 -0.000000308188 -535.344893359084 -0.000000039703 -535.344893365406 -0.000000006323 -535.344893365460 -0.000000000054 -535.344893365 9 5.335466838650e+02 -2.057557596046e+03 5.930553429954e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223832 LenY= 11324028910 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT529.300S Mon Apr 24 07:54:15 2023 -19.15315 -19.14236 -19.13409 -19.13117 -19.11530 -19.11502 -19.11383 -1.04510 -1.02873 -1.02251 -1.02136 -1.00621 -0.99704 -0.99540 -0.57270 -0.55182 -0.54818 -0.54604 -0.52835 -0.52173 -0.51826 -0.44742 -0.42829 -0.41772 -0.40066 -0.39776 -0.39184 -0.37072 -0.34814 -0.33969 -0.33055 -0.32917 -0.32031 -0.31499 -0.30334 -0.00956 0.02461 0.02820 0.03963 0.06975 0.08521 0.09634 0.10312 0.11067 0.12559 0.13210 0.14145 0.14346 0.15713 0.16314 0.16556 0.17558 0.18456 0.19103 0.20359 0.20738 0.21726 0.22078 0.22676 0.23088 0.23802 0.24709 0.25061 0.25255 0.25465 0.26129 0.27255 0.27387 0.28612 0.29458 0.30788 0.35386 0.37705 0.39378 0.41800 0.42614 0.43195 0.45969 0.47356 0.48439 0.50032 0.50371 0.51424 0.51966 0.53018 0.53683 0.54734 0.55997 0.56275 0.58244 0.59460 0.60801 0.61082 0.64253 0.64877 0.65569 0.67311 0.69137 0.70986 0.72092 0.73605 0.74174 0.77276 0.77970 0.79626 0.81017 0.81448 0.83783 0.84353 0.85033 0.86046 0.86745 0.87366 0.88230 0.89711 0.90095 0.91430 0.92083 0.93436 0.93639 0.95408 0.96210 0.96667 0.97188 0.99155 0.99669 1.00365 1.00729 1.01427 1.02439 1.04428 1.05463 1.06517 1.07760 1.08213 1.09247 1.09940 1.11294 1.11341 1.12166 1.13124 1.15619 1.17193 1.17632 1.19273 1.20967 1.22406 1.23213 1.24226 1.26679 1.27397 1.29288 1.30827 1.31833 1.32888 1.35640 1.35777 1.36028 1.37874 1.39461 1.39873 1.43780 1.44632 1.46386 1.48988 1.50372 1.51022 1.51501 1.53443 1.54486 1.55107 1.57610 1.60931 1.61835 1.65820 1.67472 1.68130 1.70941 1.72735 1.75306 1.77760 1.80385 1.87191 1.88874 1.92926 1.96143 2.01296 2.04152 2.07684 2.08041 2.09201 2.15627 2.18097 2.22180 2.27027 2.31470 2.66969 2.67783 2.69980 2.71819 2.72147 2.74414 2.76462 2.77304 2.80397 2.85847 2.87772 2.92003 2.94870 2.98995 3.09177 3.11960 3.13002 3.14643 3.15270 3.16553 3.19902 3.20479 3.23279 3.25192 3.27906 3.31388 3.33471 3.35336 3.36380 3.37677 3.38764 3.40176 3.41014 3.41820 3.42945 3.43449 3.44669 3.45741 3.46741 3.46951 3.48558 3.49605 3.50623 3.51557 3.52067 3.53841 3.57673 3.59138 3.60092 3.77367 3.80170 3.80800 3.82222 3.84664 3.88300 3.90651 3.98963 4.00939 4.02144 4.05006 4.08525 4.11015 4.13630 4.15947 4.16546 4.18638 4.24044 4.25940 4.26860 4.29355 4.30929 4.31384 4.34113 4.34549 4.36465 4.39235 4.41781 4.61714 4.61818 4.63071 4.64288 4.67886 4.69883 4.71817 4.79365 4.81521 4.83123 4.84533 4.86046 4.88276 4.89503 5.01670 5.04427 5.07802 5.09371 5.11003 5.12880 5.14368 5.15221 5.15749 5.17866 5.18674 5.20237 5.21625 5.22841 5.23694 5.25520 5.26783 5.29111 5.29358 5.30159 5.31497 5.32085 5.32489 5.34704 5.36044 5.37210 5.39630 5.39831 5.41661 5.44160 5.45521 5.45619 5.47217 5.48070 5.51666 5.54443 5.54944 5.57708 5.58592 5.59685 5.59910 5.61498 5.62793 5.64409 5.67005 5.68942 5.70171 5.73695 5.73879 5.76216 5.77264 5.78305 5.80254 5.81030 5.83275 5.88827 6.88105 6.94194 6.94942 6.96475 6.99287 7.01167 7.01598 7.02538 7.02571 7.03510 7.06391 7.08311 7.09486 7.15063 14.33787 14.34585 14.34922 14.35246 14.36674 14.38140 14.38300 14.39183 14.40549 14.41217 14.42179 14.42544 14.44145 14.44511 14.45135 14.45785 14.46497 14.47273 14.47877 14.49053 14.51075 14.65358 14.66088 14.66499 14.66814 14.69654 14.69880 14.70425 15.01686 15.03553 15.05267 15.06704 15.07733 15.09659 15.10761 49.97422 49.99889 50.01415 50.01893 50.05174 50.06164 50.07120 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 -0.652810 0.330253 0.313015 0.407948 -0.625262 0.382452 -0.746587 0.479973 0.230847 0.260012 -0.677409 0.254522 -0.716485 0.365123 0.379761 -0.575331 0.251665 0.340740 -0.653778 0.391625 0.259725 -0.00000 2.2042 -0.8055 -0.5140 2.4024 -52.7490 -36.3152 -45.9158 -8.8934 -5.3636 -6.8302 -7.7557 8.6781 -0.9224 -8.8934 -5.3636 -6.8302 13.3457 -5.5333 21.0406 6.4528 16.0631 -18.2647 15.5581 -10.9007 -15.4708 -3.0060 -904.3969 -371.9835 -423.6564 -38.1000 -29.3089 -70.1116 -23.6138 -30.7648 -52.2577 -184.9597 -192.1015 -130.0613 -13.9914 -5.5239 -14.6612 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF19 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3448934 RMSD=9.984e-09 Dipole=-0.6137653,0.7157077,-0.0662846 Quadrupole=8.8683447,0.1944668,-9.0628115,2.2672023,-4.9911551,3.5523145 PG=C01 [X(H14O7)] 0 1.0553736695 0.3614993316 1.9191922216 0 0.209671875 0.7986682974 1.7278316525 0 0.8108133492 -0.577794519 2.0363074293 0 1.9677704411 -0.0097567245 0.4827457419 0 -0.7330493184 2.4019401061 -1.3443059759 0 -1.0708643849 2.1477161202 -0.4649547858 0 -1.5753340788 -1.2517750287 -0.3874581107 0 -0.9653695954 -0.9030500406 -1.1086680367 0 -0.2231377788 3.2073858184 -1.2218919068 0 -2.2918429842 -1.7226903006 -0.8235537802 0 2.294337794 -0.4748472288 -0.3270529163 0 3.2281812025 -0.2664830328 -0.4189548309 0 0.1287708727 -0.163292272 -2.0405404604 0 -0.0746945746 0.790559373 -1.9890438556 0 0.9937144208 -0.266439727 -1.5964669803 0 0.4897798147 -2.3135984799 1.2939114264 0 1.2191482664 -2.2577944326 0.6617081954 0 -0.3041717519 -2.150586375 0.7555227968 0 -1.5892413799 1.0994516721 0.9823797881 0 -1.7605629317 0.222776318 0.5647449835 0 -2.3409045604 1.2919415832 1.5509741905