Gaussian 16 GINC-FRESNEDILLAS LAMSABHI Optimization 7H2O-solo/ CONF88 water 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 scrf=(smd,Solvent=Water) 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:-.467,2.764,-1.0726;.1475,3.2012,-.4749;-.933,2.111,-.5083;.5596,1.7445,-2.0409;-1.5934,.856,.51;-2.4669,.955,.9007;-1.2935,-1.5094,-.7478;-.3135,-1.3948,-.7883;-1.5939,-.0145,.0439;-1.4324,-2.1813,-.0732;1.1396,1.134,-2.5499;.5619,.7591,-3.2216;1.357,-.9344,-.7421;1.3148,-.4876,.1252;1.3295,-.2024,-1.3955;.2758,-2.322,2.652;-.0157,-2.6265,1.7866;1.1322,-2.745,2.7702;.8872,.2791,1.7812;.0158,.5798,1.4717;.7016,-.5916,2.1805; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071419/Gau-27210.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071419/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF8 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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/ CONF88 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 3 4 5 5 5 7 7 7 8 11 11 13 13 14 16 16 16 19 19 2 3 4 5 11 6 9 20 8 9 10 13 12 15 14 15 19 17 18 21 20 21 0.9623 0.9809 1.741 1.7459 0.984 0.962 0.9875 1.895 0.9876 1.718 0.9622 1.7333 0.962 1.7762 0.9766 0.9815 1.8743 0.9627 0.9625 1.8434 0.9723 0.9757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 3 3 3 6 6 9 8 8 9 4 4 12 8 8 14 17 17 18 14 14 20 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 4 4 6 9 20 9 20 20 9 10 10 12 15 15 14 15 15 18 21 21 20 21 21 104.388 103.5843 102.1391 120.4221 111.0117 94.5627 106.3816 125.4461 96.4029 95.2463 104.658 105.0318 104.4184 101.1612 102.9856 95.9423 98.8231 104.4048 103.931 97.8709 103.7892 92.8542 92.2871 103.6418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 1 7 5 13 11 5 16 1 1 7 5 13 11 5 16 3 4 8 9 14 15 20 21 3 4 8 9 14 15 20 21 5 11 13 7 19 13 19 19 5 11 13 7 19 13 19 19 13 7 1 4 1 5 8 6 13 7 1 4 1 5 8 6 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 174.0636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.6281 171.5514 173.7907 177.3626 175.7792 165.5199 175.9087 177.6704 181.8155 175.4694 171.982 169.2241 178.0907 177.8816 189.0165 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2 2 2 4 4 4 2 2 3 3 3 3 6 6 20 20 3 3 6 6 9 9 9 9 10 10 4 4 12 12 8 8 15 15 17 17 18 18 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 16 16 16 16 5 5 5 5 5 5 11 11 11 11 7 7 7 7 7 7 19 19 19 19 19 19 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 6 9 20 6 9 20 12 15 12 15 8 10 8 10 8 10 14 21 14 21 14 21 14 15 14 15 8 14 8 14 20 21 20 21 14 20 14 20 101.3312 -132.4304 -34.6344 -152.4116 -26.1732 71.6228 -173.842 79.9537 78.2471 -27.9572 58.7774 164.48 -165.5993 -59.8967 -36.3111 69.3914 -72.4384 -163.4721 151.7664 60.7327 38.8033 -52.2303 35.3633 -69.6284 -70.0899 -175.0817 65.3963 -32.2445 -41.8771 -139.518 -37.7945 65.8467 61.0097 164.6509 -31.3197 60.9787 74.3674 166.6659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 382.2869760666 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.58D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 76 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00040 0.00173 0.00196 0.00262 0.00374 0.00432 0.00548 0.00654 0.00734 0.00875 0.00982 0.01060 0.01125 0.01311 0.01463 0.01517 0.01649 0.01856 0.02255 0.03018 0.03200 0.03431 0.03936 0.04287 0.04760 0.04931 0.05206 0.05354 0.05444 0.05720 0.06070 0.06524 0.06660 0.06985 0.07334 0.07375 0.08259 0.08681 0.08920 0.09830 0.11484 0.28224 0.45741 0.47403 0.49094 0.49713 0.50870 0.51148 0.51954 0.53341 0.54811 0.55017 0.55341 0.57986 0.60047 0.64298 -2.85188514e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 1.82394 1.85817 3.35045 3.35434 1.86111 1.82376 1.86403 3.53383 1.86553 3.35008 1.82407 3.35709 1.82369 3.41231 1.85126 1.85579 3.53626 1.82637 1.82558 3.49835 1.84588 1.84892 1.83555 1.90863 1.84340 2.06047 1.88581 1.75720 1.85618 2.17979 1.67438 1.67383 1.83923 1.93655 1.83488 1.77493 1.92793 1.66554 1.77224 1.82780 1.82249 1.75577 1.91319 1.63956 1.60694 1.81694 3.05049 3.10598 2.97443 2.97204 3.10970 3.06727 2.89611 3.07687 3.17362 3.19388 3.07561 2.99502 2.92535 3.14026 3.10263 3.30397 1.46990 -2.71208 -0.97951 -2.80725 -0.70605 1.02652 -2.50049 1.77679 1.82648 -0.17943 1.14070 3.01408 -2.87063 -0.99725 -0.62152 1.25186 -1.14560 -2.73521 2.71366 1.12405 0.75056 -0.83904 0.58661 -1.25442 -1.37008 3.07207 0.94944 -0.75958 -0.98119 -2.69021 -0.69016 1.12674 1.07704 2.89394 -0.63875 0.99003 1.25251 2.88128 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -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 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 0.00003 -0.00000 0.00005 -0.00001 0.00000 -0.00000 -0.00003 0.00000 -0.00000 -0.00008 -0.00000 0.00001 -0.00024 -0.00000 0.00001 0.00001 -0.00015 -0.00011 0.00005 0.00018 -0.00028 -0.00001 0.00009 0.00001 0.00002 0.00001 -0.00017 0.00001 -0.00003 -0.00021 0.00001 0.00003 -0.00000 0.00001 0.00013 -0.00003 0.00005 -0.00001 -0.00000 0.00010 0.00006 -0.00005 0.00006 0.00004 -0.00001 -0.00005 0.00014 0.00002 0.00007 0.00005 -0.00009 -0.00009 -0.00001 0.00002 -0.00007 0.00053 0.00068 0.00066 0.00033 0.00048 0.00046 -0.00081 -0.00058 -0.00070 -0.00047 -0.00031 -0.00032 -0.00009 -0.00010 -0.00002 -0.00003 -0.00013 -0.00012 0.00005 0.00005 0.00003 0.00004 0.00008 0.00008 0.00026 0.00026 0.00028 0.00026 0.00036 0.00034 -0.00011 -0.00011 -0.00008 -0.00008 -0.00015 -0.00010 -0.00008 -0.00003 -0.00000 0.00001 -0.00015 -0.00001 0.00002 -0.00001 0.00001 -0.00013 0.00000 -0.00019 -0.00000 -0.00031 -0.00001 -0.00029 -0.00003 0.00000 -0.00008 -0.00001 -0.00001 0.00013 0.00002 -0.00001 0.00005 -0.00005 0.00001 0.00022 -0.00019 0.00003 0.00006 -0.00011 -0.00010 0.00020 0.00003 0.00000 0.00001 -0.00015 0.00016 0.00010 -0.00016 0.00001 -0.00004 0.00001 -0.00004 0.00010 0.00011 0.00001 0.00004 0.00018 -0.00006 0.00005 0.00018 0.00007 -0.00004 0.00035 0.00027 0.00000 -0.00007 -0.00012 -0.00041 -0.00008 0.00010 -0.00017 0.00012 0.00012 -0.00002 0.00014 0.00014 0.00001 0.00018 0.00002 0.00013 -0.00003 -0.00009 0.00003 0.00013 0.00024 -0.00007 0.00005 0.00042 0.00027 0.00012 -0.00002 0.00020 0.00005 -0.00008 -0.00009 -0.00015 -0.00016 0.00012 0.00004 0.00012 0.00005 -0.00018 -0.00018 -0.00038 -0.00038 -0.00005 0.00008 -0.00008 0.00005 -0.00000 0.00000 -0.00016 -0.00003 0.00001 -0.00001 0.00000 -0.00010 -0.00000 -0.00014 -0.00001 -0.00031 -0.00001 -0.00032 -0.00003 0.00000 -0.00017 -0.00002 -0.00000 -0.00011 0.00002 0.00000 0.00006 -0.00020 -0.00009 0.00027 -0.00001 -0.00025 0.00005 -0.00002 -0.00009 0.00022 0.00005 -0.00017 0.00002 -0.00019 -0.00005 0.00011 -0.00012 0.00001 -0.00003 0.00014 -0.00007 0.00015 0.00010 0.00001 0.00014 0.00024 -0.00011 0.00011 0.00022 0.00006 -0.00009 0.00049 0.00029 0.00007 -0.00002 -0.00020 -0.00049 -0.00010 0.00012 -0.00024 0.00064 0.00080 0.00064 0.00047 0.00063 0.00047 -0.00063 -0.00057 -0.00057 -0.00050 -0.00039 -0.00029 0.00004 0.00014 -0.00008 0.00002 0.00029 0.00015 0.00017 0.00003 0.00023 0.00009 0.00001 -0.00000 0.00011 0.00010 0.00040 0.00030 0.00049 0.00039 -0.00029 -0.00028 -0.00046 -0.00046 -0.00021 -0.00002 -0.00017 0.00002 1.82394 1.85817 3.35029 3.35431 1.86113 1.82375 1.86403 3.53373 1.86553 3.34994 1.82406 3.35678 1.82368 3.41199 1.85123 1.85579 3.53609 1.82636 1.82558 3.49824 1.84590 1.84892 1.83561 1.90843 1.84331 2.06074 1.88580 1.75694 1.85623 2.17977 1.67429 1.67405 1.83928 1.93638 1.83490 1.77474 1.92789 1.66566 1.77212 1.82781 1.82246 1.75591 1.91312 1.63971 1.60704 1.81695 3.05063 3.10622 2.97432 2.97214 3.10992 3.06733 2.89602 3.07735 3.17390 3.19395 3.07559 2.99482 2.92486 3.14016 3.10274 3.30373 1.47055 -2.71128 -0.97886 -2.80678 -0.70543 1.02699 -2.50112 1.77623 1.82591 -0.17993 1.14031 3.01379 -2.87060 -0.99712 -0.62160 1.25188 -1.14532 -2.73506 2.71382 1.12408 0.75079 -0.83895 0.58662 -1.25442 -1.36997 3.07218 0.94984 -0.75928 -0.98070 -2.68983 -0.69045 1.12646 1.07658 2.89349 -0.63895 0.99001 1.25234 2.88130 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.001594 0.000406 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.416974e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 3 4 5 5 5 7 7 7 8 11 11 13 13 14 16 16 16 19 19 2 3 4 5 11 6 9 20 8 9 10 13 12 15 14 15 19 17 18 21 20 21 0.9652 0.9833 1.773 1.775 0.9849 0.9651 0.9864 1.87 0.9872 1.7728 0.9653 1.7765 0.9651 1.8057 0.9796 0.982 1.8713 0.9665 0.9661 1.8512 0.9768 0.9784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 3 3 3 6 6 9 8 8 9 4 4 12 8 8 14 17 17 18 14 14 20 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 4 4 6 9 20 9 20 20 9 10 10 12 15 15 14 15 15 18 21 21 20 21 21 105.1695 109.3566 105.6191 118.0562 108.0492 100.6799 106.3511 124.8928 95.9352 95.9035 105.3802 110.956 105.1308 101.6959 110.4625 95.4286 101.5421 104.725 104.4208 100.5982 109.6176 93.9399 92.0711 104.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 7 5 13 11 5 16 1 1 7 5 13 11 5 3 4 8 9 14 15 20 21 3 4 8 9 14 15 20 5 11 13 7 19 13 19 19 5 11 13 7 19 13 19 13 7 1 4 1 5 8 6 13 7 1 4 1 5 8 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 174.7804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.9597 170.422 170.2851 178.1725 175.7416 165.9348 176.2914 181.8348 182.9959 176.2192 171.602 167.6103 179.9234 177.7674 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 2 2 4 4 4 2 2 3 3 3 3 6 6 20 20 3 3 6 6 9 9 9 9 10 10 4 4 12 12 8 8 15 15 17 17 18 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 16 16 16 5 5 5 5 5 5 11 11 11 11 7 7 7 7 7 7 19 19 19 19 19 19 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 6 9 20 6 9 20 12 15 12 15 8 10 8 10 8 10 14 21 14 21 14 21 14 15 14 15 8 14 8 14 20 21 20 21 14 20 14 84.2192 -155.3909 -56.1216 -160.8438 -40.4538 58.8154 -143.2674 101.8027 104.6495 -10.2804 65.3576 172.6942 -164.4751 -57.1385 -35.6104 71.7262 -65.6383 -156.7159 155.481 64.4035 43.0041 -48.0734 33.6105 -71.8727 -78.5 176.0168 54.399 -43.5209 -56.2179 -154.1379 -39.5433 64.5577 61.7099 165.8108 -36.5974 56.7245 71.7635 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0178783387 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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:-.467,2.764,-1.0726;.1475,3.2011,-.4749;-.933,2.111,-.5083;.5596,1.7445,-2.0409;-1.5934,.856,.51;-2.4669,.955,.9007;-1.2935,-1.5094,-.7478;-.3135,-1.3948,-.7883;-1.5939,-.0145,.0438;-1.4324,-2.1813,-.0733;1.1396,1.134,-2.5499;.5619,.7591,-3.2216;1.357,-.9344,-.7422;1.3148,-.4876,.1252;1.3295,-.2024,-1.3955;.2758,-2.322,2.652;-.0157,-2.6265,1.7866;1.1322,-2.745,2.7702;.8872,.2791,1.7812;.0159,.5798,1.4717;.7016,-.5916,2.1805; 0.000000 0.962254 0.000000 0.980855 1.535275 0.000000 1.740963 2.178036 2.170532 0.000000 2.722854 3.082300 1.745852 3.454252 0.000000 3.341604 3.711187 2.382122 4.293764 0.962046 0.000000 4.364685 4.933557 3.646161 3.961528 2.695742 3.188709 0.000000 4.171313 4.629591 3.571096 3.490845 2.896530 3.607199 0.987551 0.000000 3.199448 3.693499 2.293323 3.475292 0.987453 1.560911 1.718024 2.058430 0.000000 5.136827 5.623904 4.343114 4.821983 3.097001 3.443186 0.962198 1.543368 2.175982 0.000000 2.724081 3.092391 3.068999 0.983971 4.112169 4.994645 4.019373 3.407269 3.939400 4.872442 0.000000 3.113902 3.698566 3.380001 1.537888 4.310355 5.119127 3.835069 3.365388 3.988559 4.747087 0.962024 0.000000 4.136951 4.317045 3.817492 3.082015 3.671256 4.570688 2.712135 1.733333 3.189282 3.127733 2.755672 3.106059 0.000000 3.896425 3.915242 3.493750 3.200624 3.226547 4.121117 2.934147 2.075726 2.947967 3.233402 3.133129 3.649893 0.976578 0.000000 3.483064 3.718742 3.355355 2.190844 3.646203 4.585366 3.001317 2.118894 3.263952 3.645878 1.776224 2.201910 0.981512 1.547247 0.000000 6.347618 6.348187 5.576756 6.216126 4.264014 4.618242 3.831706 3.611540 3.952563 3.219435 6.304837 6.638842 3.822955 3.290846 4.688871 0.000000 6.118579 6.253256 5.343441 5.838360 4.030766 4.429547 3.050265 2.869895 3.514350 2.379970 5.855109 6.072713 3.337990 3.017561 4.220387 0.962654 0.000000 6.904619 6.845209 6.212420 6.605266 5.050209 5.489867 4.448297 4.071413 4.724419 3.870420 6.584127 6.964566 3.957952 3.482155 4.884313 0.962492 1.516323 0.000000 4.019013 3.765000 3.451134 4.106388 2.846376 3.532969 3.788105 3.293291 3.043026 3.856536 4.421878 5.036219 2.839090 1.874273 3.243262 2.810350 3.042721 3.191148 0.000000 3.387855 3.267745 2.676809 3.740397 1.894981 2.575073 3.317482 3.019196 2.232345 3.479710 4.212359 4.728375 2.998809 2.154002 3.249438 3.143449 3.221967 3.739870 0.972287 0.000000 4.817526 4.662968 4.147965 4.826717 3.186430 3.750947 3.660289 3.238724 3.188670 3.487180 5.054348 5.570095 3.014736 2.147306 3.651469 1.843353 2.193323 2.273787 0.975736 1.531308 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:-2.6919,1.2523,-.3131;-2.5682,1.499,-1.2349;-1.8359,1.4689,.1141;-2.6542,-.4879,-.3469;-.2358,1.7116,.769;-.0358,2.4966,1.2879;.5349,-.5582,2.0022;.4348,-1.0777,1.1683;.0444,.938,1.3149;1.4857,-.4764,2.1255;-2.5817,-1.469,-.3668;-2.8014,-1.7437,.5286;.16,-1.7431,-.4084;.4624,-.9576,-.9037;-.8195,-1.6824,-.4288;3.5392,.0413,-.2993;3.1349,-.4692,.4096;3.9286,-.6264,-.8728;1.0973,.6911,-1.5295;.6576,1.1857,-.8173;1.9916,.525,-1.1763; 1.5588632 0.7891941 0.7257601 -19.13772 -19.12789 -19.12348 -19.12326 -19.12068 -19.11308 -19.11169 -1.03010 -1.02698 -1.01741 -1.01332 -1.00505 -0.99995 -0.99069 -0.54404 -0.53997 -0.53218 -0.52959 -0.52762 -0.52364 -0.52030 -0.43252 -0.42392 -0.41613 -0.39980 -0.39524 -0.39403 -0.37752 -0.33247 -0.32904 -0.32479 -0.32279 -0.32056 -0.31611 -0.31179 0.00286 0.03177 0.05487 0.06080 0.07997 0.08872 0.10616 0.11619 0.11975 0.13528 0.13870 0.14491 0.15167 0.15698 0.16859 0.17512 0.17723 0.18292 0.19146 0.19682 0.20686 0.21206 0.21798 0.23332 0.24284 0.24608 0.24997 0.25543 0.26596 0.27027 0.27734 0.28242 0.28890 0.29574 0.30146 0.35964 0.39160 0.39828 0.41141 0.43469 0.47065 0.47471 0.49986 0.50963 0.52416 0.53713 0.55392 0.55894 0.57185 0.58394 0.59469 0.60247 0.63977 0.64998 0.66121 0.68542 0.91899 0.93084 0.94266 0.95932 0.96947 0.97900 0.98258 1.00175 1.01894 1.02597 1.04205 1.05057 1.06216 1.06573 1.08248 1.08569 1.09452 1.10271 1.11244 1.12018 1.13521 1.22322 1.22557 1.22927 1.25036 1.25796 1.27643 1.28051 1.31080 1.32540 1.35116 1.36446 1.37802 1.39637 1.41610 1.42657 1.44107 1.44930 1.47030 1.49529 1.51036 1.51872 1.56407 1.60111 1.62012 1.62087 1.62915 1.63200 1.67609 1.68400 1.72028 1.74994 1.76229 1.79505 1.80148 1.83198 1.99056 2.02729 2.03290 2.04097 2.06493 2.10285 2.23864 2.27405 2.30866 2.31744 2.35959 2.37623 2.40422 2.46474 2.54193 2.58532 2.59846 2.62571 2.63703 2.65492 2.70984 2.73036 2.74073 2.75215 2.76459 2.77082 2.81701 2.84688 3.06666 3.07850 3.08956 3.09575 3.11133 3.12283 3.12968 3.13043 3.14488 3.15370 3.16290 3.17174 3.20064 3.22308 3.30192 3.30607 3.31127 3.32620 3.34474 3.35232 3.36191 3.68086 3.69366 3.70109 3.72688 3.73632 3.74399 3.78214 3.88414 3.89117 3.92175 3.92741 3.93767 3.94417 3.96880 4.98636 5.00442 5.01488 5.02076 5.03371 5.06317 5.06518 5.34276 5.37645 5.39123 5.41260 5.41998 5.47785 5.49549 5.60189 5.65937 5.66790 5.67718 5.68371 5.73939 5.75741 49.86490 49.87779 49.88625 49.91949 49.92414 49.93644 49.98427 1-A. 4.3146 1.9833 3.5116 5.9060 -46.4707 -49.7260 -51.0954 -7.7285 2.4100 0.4183 2.6267 -0.6286 -1.9980 -7.7285 2.4100 0.4183 59.7873 35.5804 4.1239 5.3067 -39.8231 4.1362 2.8301 10.1659 18.7759 21.8988 -1268.1007 -466.2527 -403.8662 -105.1544 -67.9967 4.0253 6.6451 32.5808 27.9993 -292.3376 -200.3902 -127.8143 -34.8429 -5.9381 -24.9412 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:-.6368,2.6925,-1.2573;-.2028,3.4183,-.7923;-.9882,2.1071,-.5497;.5822,1.7295,-2.1118;-1.5383,.9225,.6524;-2.3888,1.0739,1.0827;-1.3354,-1.482,-.6526;-.3529,-1.3987,-.7026;-1.6042,.0443,.2081;-1.4991,-2.2377,-.0748;1.273,1.1674,-2.5322;.8896,.8819,-3.3706;1.3642,-.9437,-.7165;1.3467,-.4893,.1513;1.3698,-.218,-1.3781;.2928,-2.406,2.609;-.0958,-2.6911,1.7713;1.097,-2.9347,2.6935;.9361,.2278,1.8302;.0648,.5668,1.5471;.7393,-.6567,2.1993; 0.000000 0.965189 0.000000 0.983301 1.547633 0.000000 1.772983 2.282421 2.247026 0.000000 2.755413 3.178018 1.775038 3.576141 0.000000 3.341345 3.713569 2.386131 4.411518 0.965094 0.000000 4.275480 5.031464 3.607313 4.015025 2.743355 3.263950 0.000000 4.138356 4.820225 3.566176 3.556191 2.937543 3.666804 0.987196 0.000000 3.177411 3.787986 2.282263 3.605905 0.986401 1.562176 1.772788 2.115972 0.000000 5.142770 5.846863 4.400398 4.921417 3.243019 3.619045 0.965259 1.552978 2.301853 0.000000 2.756578 3.205015 3.150670 0.984859 4.255028 5.146353 4.166033 3.546302 4.129062 5.031729 0.000000 3.173962 3.778154 3.603461 1.548373 4.699039 5.533197 4.233935 3.723397 4.441620 5.128400 0.965057 0.000000 4.185457 4.635535 3.856020 3.115207 3.712290 4.625217 2.753472 1.776496 3.262292 3.207046 2.786000 3.256130 0.000000 4.005265 4.308224 3.561536 3.260254 3.250811 4.155163 2.970723 2.108301 2.999333 3.347672 3.154543 3.806924 0.979645 0.000000 3.537247 4.004909 3.413633 2.225213 3.725748 4.674608 3.072819 2.195106 3.380830 3.742850 1.805716 2.326019 0.982041 1.553441 0.000000 6.465816 6.762915 5.655632 6.282720 4.273201 4.650862 3.760681 3.521097 3.920066 3.231439 6.337358 6.849982 3.787502 3.290133 4.673822 0.000000 6.200672 6.626390 5.404293 5.922900 4.048624 4.461806 2.978895 2.802948 3.493077 2.362858 5.939882 6.338530 3.372588 3.090872 4.264206 0.966475 0.000000 7.090819 7.362119 6.347097 6.716493 5.097903 5.551041 4.384381 3.999348 4.727344 3.858626 6.645790 7.168202 3.957746 3.536303 4.902377 0.966054 1.527212 0.000000 4.252225 4.284153 3.591446 4.233222 2.827059 3.511346 3.774518 3.274443 3.019557 3.954446 4.475195 5.242001 2.835714 1.871308 3.268099 2.820813 3.096489 3.282125 0.000000 3.588282 3.698090 2.806784 3.873983 1.870021 2.548170 3.316119 3.016411 2.202598 3.597407 4.296713 4.996375 3.015597 2.169589 3.297914 3.164932 3.269549 3.826175 0.976796 0.000000 5.005869 5.142271 4.263762 4.929961 3.173988 3.745260 3.621924 3.188129 3.154057 3.561076 5.098961 5.780446 2.995744 2.142758 3.658958 1.851245 2.240382 2.358230 0.978406 1.541803 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:-2.7928,1.1685,-.247;-2.968,1.4799,-1.1436;-1.8831,1.4789,-.04;-2.7046,-.6023,-.2466;-.2031,1.8774,.3718;-.0159,2.7622,.7086;.5669,-.1609,2.0388;.4861,-.8202,1.3085;.0992,1.246,1.0668;1.507,-.1333,2.256;-2.5977,-1.5811,-.2687;-2.9969,-1.8967,.5513;.1792,-1.7772,-.1564;.4748,-1.0848,-.7831;-.8015,-1.7547,-.2039;3.5549,-.0619,-.2427;3.1558,-.3734,.5806;3.9981,-.8401,-.6047;1.1559,.4318,-1.6421;.7044,1.057,-1.0425;2.0381,.3085,-1.2374; 1.5486803 0.7714452 0.6994644 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.95D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 1.69749359e+00 7.80277766e-01 1.38158724e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 -0.000407244 0.001255883 -0.002813872 0.001913664 0.002399661 0.001816288 -0.001367218 -0.001994009 0.001942324 -0.001116025 0.001371355 0.000959357 0.002002970 0.001402813 0.000434053 -0.002489770 0.000622922 0.001334059 -0.001242920 0.000633072 -0.002176968 0.001563314 -0.000257141 -0.000175069 -0.000492090 -0.000932962 -0.000311237 -0.001110578 -0.003163622 0.002085802 0.002881085 -0.000482628 0.000041251 -0.001427429 -0.001185672 -0.003110940 0.000881932 -0.002226110 -0.000645736 0.000299626 0.001169561 0.002483749 0.000664538 0.001201078 -0.001378364 -0.001074589 0.002366022 0.001862964 -0.002208639 -0.001151637 -0.003733080 0.003352305 -0.001814703 0.001515502 0.002842942 0.001118123 -0.000107943 -0.003246784 0.001761260 -0.001577605 -0.000219090 -0.002093265 0.001555466 0.003733080 0.001760872 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.356643345416 -535.356645486727 -0.000002141312 -535.356645486577 0.000000000150 -535.356645513545 -0.000000026968 -535.356645514158 -0.000000000613 -535.356645514176 -0.000000000018 -535.356645514190 -0.000000000014 -535.356645514 7 5.334993467588e+02 -2.022259363987e+03 5.751677147740e+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) PT16248S Mon Apr 24 15:42:50 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 -0.716829 0.304745 0.420095 0.420786 -0.768058 0.345015 -0.728174 0.404692 0.423505 0.315852 -0.736556 0.305078 -0.798597 0.363275 0.428962 -0.602961 0.309985 0.308147 -0.767830 0.377688 0.391180 -0.00000 -19.13747 -19.13074 -19.12395 -19.12384 -19.12148 -19.11270 -19.11164 -1.02770 -1.02454 -1.01502 -1.01190 -1.00387 -0.99927 -0.98953 -0.54505 -0.53881 -0.53181 -0.52937 -0.52760 -0.52267 -0.51940 -0.43029 -0.42392 -0.41501 -0.39697 -0.39383 -0.39114 -0.37495 -0.33222 -0.33011 -0.32436 -0.32293 -0.32178 -0.31572 -0.31131 0.00302 0.03121 0.05374 0.06230 0.07624 0.08945 0.10458 0.11549 0.12102 0.13370 0.13779 0.14444 0.14718 0.15678 0.16601 0.17438 0.17785 0.18356 0.18473 0.19816 0.19876 0.21244 0.22714 0.23262 0.23934 0.24249 0.24325 0.25763 0.26498 0.26815 0.27621 0.27943 0.28386 0.28997 0.29654 0.36164 0.37076 0.37527 0.40947 0.43000 0.45976 0.47154 0.49180 0.50332 0.51648 0.53776 0.55144 0.56279 0.57179 0.58274 0.59282 0.60014 0.62772 0.63768 0.65221 0.68346 0.91878 0.92648 0.95688 0.96102 0.97453 0.98310 0.98716 1.00385 1.02013 1.03002 1.03559 1.04320 1.05831 1.05842 1.08152 1.08557 1.09045 1.09450 1.10606 1.12136 1.12579 1.22440 1.23476 1.24891 1.25119 1.26223 1.27195 1.28959 1.30222 1.32029 1.33887 1.34859 1.36258 1.37754 1.39786 1.41474 1.42848 1.43464 1.45965 1.48184 1.49662 1.50581 1.57144 1.59498 1.61443 1.62142 1.62229 1.63513 1.66944 1.68356 1.72969 1.73585 1.76452 1.78646 1.80649 1.83278 1.98734 2.02136 2.02751 2.03638 2.05465 2.09943 2.24451 2.26082 2.29276 2.29369 2.33168 2.35914 2.37557 2.43040 2.54731 2.55553 2.57533 2.58419 2.59430 2.62974 2.69297 2.71688 2.72720 2.73589 2.74671 2.75973 2.78842 2.83241 3.06594 3.08219 3.08416 3.08782 3.10696 3.11768 3.12490 3.12855 3.13391 3.14077 3.15194 3.16747 3.18356 3.21289 3.29482 3.29678 3.30659 3.32205 3.33543 3.34794 3.35898 3.67681 3.68755 3.69772 3.72061 3.72496 3.74014 3.77362 3.88007 3.89031 3.90747 3.91853 3.92895 3.93138 3.95839 4.98028 4.99490 5.00496 5.01751 5.04122 5.05389 5.06297 5.33119 5.36103 5.37980 5.40312 5.41303 5.46575 5.48282 5.59584 5.64907 5.65150 5.66766 5.67447 5.72340 5.74358 49.86025 49.87041 49.87982 49.90918 49.91735 49.92818 49.96565 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 -0.736816 0.315093 0.425646 0.412866 -0.743279 0.341797 -0.722567 0.396688 0.409945 0.318138 -0.734760 0.311073 -0.794089 0.360490 0.428335 -0.609369 0.309651 0.311009 -0.776813 0.383315 0.393646 -0.00000 1.33160877e+00 1.07996351e+00 1.36868547e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3846 2.7450 3.4789 5.5761 -39.9218 -45.5985 -53.1231 -7.6175 6.9732 -1.9645 6.2927 0.6159 -6.9086 -7.6175 6.9732 -1.9645 41.2347 45.7594 7.9418 2.2027 -39.3033 8.6276 0.6793 4.1532 13.6416 24.9888 -1186.4173 -446.1425 -405.5209 -122.2056 -6.5585 2.5098 -0.3539 48.4398 9.3401 -268.0272 -209.5373 -129.4867 -47.9237 -7.8119 -20.9697 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3566455 1.13E-9 6.568E-6 -3.941886,9.5888622,-5.6469762,-2.1782427,-1.8076482,-2.7616892 C01 [X(H14O7)] -1.7179942 -1.0665139 0.850792 -0.000002793 -0.000001668 0.000005472 0.000008353 0.000002091 -0.000008453 0.000005812 -0.000002043 -0.000008901 0.000008973 0.000000547 0.000003056 -0.000007256 -0.000000840 -0.000000421 -0.000001338 -0.000003273 -0.000006444 0.000007696 -0.000000002 0.000009919 0.000003556 -0.000004971 -0.000007602 -0.000004276 0.000001994 -0.000011914 0.000005363 0.000004155 -0.000007138 0.000008508 -0.000010097 0.000006556 0.000013101 0.000001804 0.000000940 -0.000000987 0.000003944 0.000015275 0.000007843 0.000001876 -0.000003043 0.000001418 0.000001972 0.000007760 -0.000019148 0.000008655 -0.000000746 -0.000007347 -0.000002424 0.000000143 -0.000001820 -0.000003809 0.000003558 -0.000010895 -0.000008517 -0.000002158 -0.000007313 0.000007624 0.000000319 -0.000007452 0.000002981 0.000003822 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:-.6368,2.6925,-1.2573;-.2028,3.4183,-.7923;-.9882,2.1071,-.5497;.5822,1.7295,-2.1118;-1.5383,.9225,.6524;-2.3888,1.0739,1.0827;-1.3354,-1.482,-.6526;-.3529,-1.3987,-.7026;-1.6042,.0443,.2081;-1.4991,-2.2377,-.0748;1.273,1.1674,-2.5322;.8896,.8819,-3.3706;1.3642,-.9437,-.7165;1.3467,-.4893,.1513;1.3698,-.218,-1.3781;.2928,-2.406,2.609;-.0958,-2.6911,1.7713;1.097,-2.9347,2.6935;.9361,.2278,1.8302;.0648,.5668,1.5471;.7393,-.6567,2.1993; Gaussian 16 GINC-FRESNEDILLAS LAMSABHI Optimization 7H2O-solo/ CONF88 water 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:-.6368,2.6925,-1.2573;-.2028,3.4183,-.7923;-.9882,2.1071,-.5497;.5822,1.7295,-2.1118;-1.5383,.9225,.6524;-2.3888,1.0739,1.0827;-1.3354,-1.482,-.6526;-.3529,-1.3987,-.7026;-1.6042,.0443,.2081;-1.4991,-2.2377,-.0748;1.273,1.1674,-2.5322;.8896,.8819,-3.3706;1.3642,-.9437,-.7165;1.3467,-.4893,.1513;1.3698,-.218,-1.3781;.2928,-2.406,2.609;-.0958,-2.6911,1.7713;1.097,-2.9347,2.6935;.9361,.2278,1.8302;.0648,.5668,1.5471;.7393,-.6567,2.1993; Optimization 7H2O-solo/ CONF88 water 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/water/CONF88/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 3 4 5 5 5 7 7 7 8 11 11 13 13 14 16 16 16 19 19 2 3 4 5 11 6 9 20 8 9 10 13 12 15 14 15 19 17 18 21 20 21 0.9652 0.9833 1.773 1.775 0.9849 0.9651 0.9864 1.87 0.9872 1.7728 0.9653 1.7765 0.9651 1.8057 0.9796 0.982 1.8713 0.9665 0.9661 1.8512 0.9768 0.9784 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 3 3 3 6 6 9 8 8 9 4 4 12 8 8 14 17 17 18 14 14 20 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 4 4 6 9 20 9 20 20 9 10 10 12 15 15 14 15 15 18 21 21 20 21 21 105.1695 109.3566 105.6191 118.0562 108.0492 100.6799 106.3511 124.8928 95.9352 95.9035 105.3802 110.956 105.1308 101.6959 110.4625 95.4286 101.5421 104.725 104.4208 100.5982 109.6176 93.9399 92.0711 104.1031 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 1 7 5 13 11 5 16 1 1 7 5 13 11 5 16 3 4 8 9 14 15 20 21 3 4 8 9 14 15 20 21 5 11 13 7 19 13 19 19 5 11 13 7 19 13 19 19 13 7 1 4 1 5 8 6 13 7 1 4 1 5 8 6 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 174.7804 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.9597 170.422 170.2851 178.1725 175.7416 165.9348 176.2914 181.8348 182.9959 176.2192 171.602 167.6103 179.9234 177.7674 189.3035 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2 2 2 4 4 4 2 2 3 3 3 3 6 6 20 20 3 3 6 6 9 9 9 9 10 10 4 4 12 12 8 8 15 15 17 17 18 18 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 16 16 16 16 5 5 5 5 5 5 11 11 11 11 7 7 7 7 7 7 19 19 19 19 19 19 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 6 9 20 6 9 20 12 15 12 15 8 10 8 10 8 10 14 21 14 21 14 21 14 15 14 15 8 14 8 14 20 21 20 21 14 20 14 20 84.2192 -155.3909 -56.1216 -160.8438 -40.4538 58.8154 -143.2674 101.8027 104.6495 -10.2804 65.3576 172.6942 -164.4751 -57.1385 -35.6104 71.7262 -65.6383 -156.7159 155.481 64.4035 43.0041 -48.0734 33.6105 -71.8727 -78.5 176.0168 54.399 -43.5209 -56.2179 -154.1379 -39.5433 64.5577 61.7099 165.8108 -36.5974 56.7245 71.7635 165.0854 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00014 0.00052 0.00112 0.00151 0.00155 0.00196 0.00256 0.00304 0.00401 0.00452 0.00501 0.00609 0.00683 0.00714 0.00838 0.00914 0.00977 0.01023 0.01051 0.01162 0.01224 0.01280 0.01323 0.01339 0.01429 0.01467 0.01506 0.01572 0.01608 0.01704 0.01746 0.01865 0.01981 0.02166 0.03899 0.04372 0.05309 0.05423 0.06074 0.06482 0.06601 0.07688 0.26336 0.41994 0.42462 0.44387 0.44435 0.45434 0.46559 0.47113 0.48326 0.52400 0.52587 0.52644 0.52654 0.52739 0.54383 Angle between quadratic step and forces= 72.77 degrees. 1 2 0.00077330 0.00000049 0.00000032 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 1.82394 1.85817 3.35045 3.35434 1.86111 1.82376 1.86403 3.53383 1.86553 3.35008 1.82407 3.35709 1.82369 3.41231 1.85126 1.85579 3.53626 1.82637 1.82558 3.49835 1.84588 1.84892 1.83555 1.90863 1.84340 2.06047 1.88581 1.75720 1.85618 2.17979 1.67438 1.67383 1.83923 1.93655 1.83488 1.77493 1.92793 1.66554 1.77224 1.82780 1.82249 1.75577 1.91319 1.63956 1.60694 1.81694 3.05049 3.10598 2.97443 2.97204 3.10970 3.06727 2.89611 3.07687 3.17362 3.19388 3.07561 2.99502 2.92535 3.14026 3.10263 3.30397 1.46990 -2.71208 -0.97951 -2.80725 -0.70605 1.02652 -2.50049 1.77679 1.82648 -0.17943 1.14070 3.01408 -2.87063 -0.99725 -0.62152 1.25186 -1.14560 -2.73521 2.71366 1.12405 0.75056 -0.83904 0.58661 -1.25442 -1.37008 3.07207 0.94944 -0.75958 -0.98119 -2.69021 -0.69016 1.12674 1.07704 2.89394 -0.63875 0.99003 1.25251 2.88128 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -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 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00006 0.00027 0.00000 -0.00001 0.00002 -0.00022 0.00000 -0.00028 -0.00002 -0.00009 0.00000 -0.00041 -0.00001 0.00000 -0.00027 -0.00001 0.00002 -0.00011 0.00001 0.00000 0.00008 -0.00070 0.00015 0.00100 -0.00018 -0.00046 0.00004 -0.00038 -0.00025 0.00065 0.00003 0.00035 0.00001 -0.00006 0.00068 -0.00005 -0.00059 0.00005 -0.00004 0.00055 -0.00036 0.00046 0.00002 0.00004 -0.00003 0.00012 -0.00018 0.00004 0.00037 0.00007 -0.00003 0.00062 0.00036 0.00008 -0.00002 -0.00032 -0.00073 -0.00012 0.00026 -0.00022 0.00128 0.00177 0.00132 0.00063 0.00111 0.00067 -0.00053 -0.00128 -0.00039 -0.00114 -0.00044 -0.00010 0.00082 0.00116 0.00015 0.00049 0.00051 0.00037 -0.00013 -0.00027 0.00024 0.00009 -0.00028 -0.00026 -0.00089 -0.00086 0.00083 0.00102 0.00063 0.00082 -0.00022 -0.00019 -0.00098 -0.00094 -0.00083 -0.00035 -0.00070 -0.00023 0.00000 -0.00003 0.00006 0.00027 0.00000 -0.00001 0.00002 -0.00022 0.00000 -0.00028 -0.00002 -0.00009 0.00000 -0.00041 -0.00001 0.00000 -0.00027 -0.00001 0.00002 -0.00011 0.00001 0.00000 0.00008 -0.00070 0.00015 0.00100 -0.00018 -0.00046 0.00004 -0.00038 -0.00025 0.00065 0.00003 0.00035 0.00001 -0.00006 0.00068 -0.00005 -0.00059 0.00005 -0.00003 0.00055 -0.00036 0.00046 0.00002 0.00004 -0.00003 0.00012 -0.00018 0.00004 0.00037 0.00007 -0.00003 0.00062 0.00036 0.00008 -0.00002 -0.00032 -0.00073 -0.00012 0.00026 -0.00022 0.00128 0.00177 0.00132 0.00063 0.00111 0.00067 -0.00053 -0.00128 -0.00039 -0.00114 -0.00044 -0.00010 0.00082 0.00116 0.00015 0.00049 0.00051 0.00037 -0.00013 -0.00027 0.00024 0.00009 -0.00028 -0.00026 -0.00089 -0.00086 0.00083 0.00102 0.00063 0.00082 -0.00022 -0.00019 -0.00098 -0.00095 -0.00083 -0.00035 -0.00070 -0.00023 1.82394 1.85814 3.35051 3.35460 1.86112 1.82375 1.86404 3.53360 1.86553 3.34981 1.82406 3.35700 1.82369 3.41190 1.85125 1.85579 3.53599 1.82637 1.82560 3.49824 1.84589 1.84892 1.83564 1.90794 1.84355 2.06147 1.88564 1.75674 1.85622 2.17941 1.67414 1.67448 1.83926 1.93690 1.83489 1.77486 1.92861 1.66549 1.77165 1.82785 1.82245 1.75632 1.91283 1.64002 1.60697 1.81698 3.05047 3.10610 2.97425 2.97208 3.11006 3.06734 2.89607 3.07749 3.17398 3.19396 3.07559 2.99470 2.92462 3.14013 3.10288 3.30375 1.47118 -2.71032 -0.97819 -2.80662 -0.70494 1.02719 -2.50102 1.77552 1.82609 -0.18056 1.14026 3.01398 -2.86982 -0.99610 -0.62137 1.25235 -1.14510 -2.73484 2.71352 1.12378 0.75080 -0.83894 0.58633 -1.25467 -1.37097 3.07121 0.95027 -0.75857 -0.98056 -2.68940 -0.69038 1.12656 1.07606 2.89300 -0.63958 0.98967 1.25181 2.88106 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.003093 0.000773 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.513805e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 378.2442866343 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) -0.0172768578 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965189 0.000000 0.983301 1.547633 0.000000 1.772983 2.282421 2.247026 0.000000 2.755413 3.178018 1.775038 3.576141 0.000000 3.341345 3.713569 2.386131 4.411518 0.965094 0.000000 4.275480 5.031464 3.607313 4.015025 2.743355 3.263950 0.000000 4.138356 4.820225 3.566176 3.556191 2.937543 3.666804 0.987196 0.000000 3.177411 3.787986 2.282263 3.605905 0.986401 1.562176 1.772788 2.115972 0.000000 5.142770 5.846863 4.400398 4.921417 3.243019 3.619045 0.965259 1.552978 2.301853 0.000000 2.756578 3.205015 3.150670 0.984859 4.255028 5.146353 4.166033 3.546302 4.129062 5.031729 0.000000 3.173962 3.778154 3.603461 1.548373 4.699039 5.533197 4.233935 3.723397 4.441620 5.128400 0.965057 0.000000 4.185457 4.635535 3.856020 3.115207 3.712290 4.625217 2.753472 1.776496 3.262292 3.207046 2.786000 3.256130 0.000000 4.005265 4.308224 3.561536 3.260254 3.250811 4.155163 2.970723 2.108301 2.999333 3.347672 3.154543 3.806924 0.979645 0.000000 3.537247 4.004909 3.413633 2.225213 3.725748 4.674608 3.072819 2.195106 3.380830 3.742850 1.805716 2.326019 0.982041 1.553441 0.000000 6.465816 6.762915 5.655632 6.282720 4.273201 4.650862 3.760681 3.521097 3.920066 3.231439 6.337358 6.849982 3.787502 3.290133 4.673822 0.000000 6.200672 6.626390 5.404293 5.922900 4.048624 4.461806 2.978895 2.802948 3.493077 2.362858 5.939882 6.338530 3.372588 3.090872 4.264206 0.966475 0.000000 7.090819 7.362119 6.347097 6.716493 5.097903 5.551041 4.384381 3.999348 4.727344 3.858626 6.645790 7.168202 3.957746 3.536303 4.902377 0.966054 1.527212 0.000000 4.252225 4.284153 3.591446 4.233222 2.827059 3.511346 3.774518 3.274443 3.019557 3.954446 4.475195 5.242001 2.835714 1.871308 3.268099 2.820813 3.096489 3.282125 0.000000 3.588282 3.698090 2.806784 3.873983 1.870021 2.548170 3.316119 3.016411 2.202598 3.597407 4.296713 4.996375 3.015597 2.169589 3.297914 3.164932 3.269549 3.826175 0.976796 0.000000 5.005869 5.142271 4.263762 4.929961 3.173988 3.745260 3.621924 3.188129 3.154057 3.561076 5.098961 5.780446 2.995744 2.142758 3.658958 1.851245 2.240382 2.358230 0.978406 1.541803 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:-2.7928,1.1685,-.247;-2.968,1.4799,-1.1436;-1.8831,1.4789,-.04;-2.7046,-.6023,-.2466;-.2031,1.8774,.3718;-.0159,2.7622,.7086;.5669,-.1609,2.0388;.4861,-.8202,1.3085;.0992,1.246,1.0668;1.507,-.1333,2.256;-2.5977,-1.5811,-.2687;-2.9969,-1.8967,.5513;.1792,-1.7772,-.1564;.4748,-1.0848,-.7831;-.8015,-1.7547,-.2039;3.5549,-.0619,-.2427;3.1558,-.3734,.5806;3.9981,-.8401,-.6047;1.1559,.4318,-1.6421;.7044,1.057,-1.0425;2.0381,.3085,-1.2374; 1.5486803 0.7714452 0.6994644 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.95D-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 -535.356645514186 -535.356645514 1 5.334993470050e+02 -2.022259364101e+03 5.751677146417e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6399 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068056. 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= 2.94D+01 1.16D+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= 1.21D+00 1.52D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.07D-02 1.25D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.30D-05 5.53D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.23D-08 1.85D-05. 34 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 5.33D-11 7.01D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.90D-14 1.93D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 352 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 76.715 -0.182 75.675 1.093 -0.401 72.487 70.966 -0.268 70.309 0.625 -0.485 68.087 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1830.200S Mon Apr 24 15:46:41 2023 -19.13747 -19.13074 -19.12395 -19.12384 -19.12148 -19.11270 -19.11164 -1.02770 -1.02454 -1.01502 -1.01190 -1.00387 -0.99927 -0.98953 -0.54505 -0.53881 -0.53181 -0.52937 -0.52760 -0.52267 -0.51940 -0.43029 -0.42392 -0.41501 -0.39697 -0.39383 -0.39114 -0.37495 -0.33222 -0.33011 -0.32436 -0.32293 -0.32178 -0.31572 -0.31131 0.00302 0.03121 0.05374 0.06230 0.07624 0.08945 0.10458 0.11549 0.12102 0.13370 0.13779 0.14444 0.14718 0.15678 0.16601 0.17438 0.17785 0.18356 0.18473 0.19816 0.19876 0.21244 0.22714 0.23262 0.23934 0.24249 0.24325 0.25763 0.26498 0.26815 0.27621 0.27943 0.28386 0.28997 0.29654 0.36164 0.37076 0.37527 0.40947 0.43000 0.45976 0.47154 0.49180 0.50332 0.51648 0.53776 0.55144 0.56279 0.57179 0.58274 0.59282 0.60014 0.62772 0.63768 0.65221 0.68346 0.91878 0.92648 0.95688 0.96102 0.97453 0.98310 0.98716 1.00385 1.02013 1.03002 1.03559 1.04320 1.05831 1.05842 1.08152 1.08557 1.09045 1.09450 1.10606 1.12136 1.12579 1.22440 1.23476 1.24891 1.25119 1.26223 1.27195 1.28959 1.30222 1.32029 1.33887 1.34859 1.36258 1.37754 1.39786 1.41474 1.42848 1.43464 1.45965 1.48184 1.49662 1.50581 1.57144 1.59498 1.61443 1.62142 1.62229 1.63513 1.66944 1.68356 1.72969 1.73585 1.76452 1.78646 1.80649 1.83278 1.98734 2.02136 2.02751 2.03638 2.05465 2.09943 2.24451 2.26082 2.29276 2.29369 2.33168 2.35914 2.37557 2.43040 2.54731 2.55553 2.57533 2.58419 2.59430 2.62974 2.69297 2.71688 2.72720 2.73589 2.74671 2.75973 2.78842 2.83241 3.06594 3.08219 3.08416 3.08782 3.10696 3.11768 3.12490 3.12855 3.13391 3.14077 3.15194 3.16747 3.18356 3.21289 3.29482 3.29678 3.30659 3.32205 3.33543 3.34794 3.35898 3.67681 3.68755 3.69772 3.72061 3.72496 3.74014 3.77362 3.88007 3.89031 3.90747 3.91853 3.92895 3.93138 3.95839 4.98028 4.99490 5.00496 5.01751 5.04122 5.05389 5.06297 5.33119 5.36103 5.37980 5.40312 5.41303 5.46575 5.48282 5.59584 5.64907 5.65150 5.66766 5.67447 5.72340 5.74358 49.86025 49.87041 49.87982 49.90918 49.91735 49.92818 49.96565 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 -0.736816 0.315093 0.425646 0.412866 -0.743279 0.341797 -0.722567 0.396688 0.409945 0.318138 -0.734760 0.311073 -0.794089 0.360490 0.428335 -0.609370 0.309651 0.311009 -0.776813 0.383315 0.393646 -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 0.003923 0.008463 -0.007740 -0.010820 -0.005264 0.011290 0.000148 0.00000 1.33160876e+00 1.07996346e+00 1.36868531e+00 7.67148767e+01 -1.82475498e-01 7.56748958e+01 1.09337393e+00 -4.00785085e-01 7.24868100e+01 -24.0288 -6.9687 -0.0010 -0.0008 -0.0004 10.6405 23.1796 35.2987 38.6583 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 21.3963 35.0690 38.2954 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AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.6368,2.6925,-1.2573;-.2028,3.4183,-.7923;-.9882,2.1071,-.5497;.5822,1.7295,-2.1118;-1.5383,.9225,.6524;-2.3888,1.0739,1.0827;-1.3354,-1.482,-.6526;-.3529,-1.3987,-.7026;-1.6042,.0443,.2081;-1.4991,-2.2377,-.0748;1.273,1.1674,-2.5322;.8896,.8819,-3.3706;1.3642,-.9437,-.7165;1.3467,-.4893,.1513;1.3698,-.218,-1.3781;.2928,-2.406,2.609;-.0958,-2.6911,1.7713;1.097,-2.9347,2.6935;.9361,.2278,1.8302;.0648,.5668,1.5471;.7393,-.6567,2.1993; 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 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.6368,2.6925,-1.2573;-.2028,3.4183,-.7923;-.9882,2.1071,-.5497;.5822,1.7295,-2.1118;-1.5383,.9225,.6524;-2.3888,1.0739,1.0827;-1.3354,-1.482,-.6526;-.3529,-1.3987,-.7026;-1.6042,.0443,.2081;-1.4991,-2.2377,-.0748;1.273,1.1674,-2.5322;.8896,.8819,-3.3706;1.3642,-.9437,-.7165;1.3467,-.4893,.1513;1.3698,-.218,-1.3781;.2928,-2.406,2.609;-.0958,-2.6911,1.7713;1.097,-2.9347,2.6935;.9361,.2278,1.8302;.0648,.5668,1.5471;.7393,-.6567,2.1993; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-solo/ CONF88 water 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 35 378.2442866343 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) -0.0172768578 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965189 0.000000 0.983301 1.547633 0.000000 1.772983 2.282421 2.247026 0.000000 2.755413 3.178018 1.775038 3.576141 0.000000 3.341345 3.713569 2.386131 4.411518 0.965094 0.000000 4.275480 5.031464 3.607313 4.015025 2.743355 3.263950 0.000000 4.138356 4.820225 3.566176 3.556191 2.937543 3.666804 0.987196 0.000000 3.177411 3.787986 2.282263 3.605905 0.986401 1.562176 1.772788 2.115972 0.000000 5.142770 5.846863 4.400398 4.921417 3.243019 3.619045 0.965259 1.552978 2.301853 0.000000 2.756578 3.205015 3.150670 0.984859 4.255028 5.146353 4.166033 3.546302 4.129062 5.031729 0.000000 3.173962 3.778154 3.603461 1.548373 4.699039 5.533197 4.233935 3.723397 4.441620 5.128400 0.965057 0.000000 4.185457 4.635535 3.856020 3.115207 3.712290 4.625217 2.753472 1.776496 3.262292 3.207046 2.786000 3.256130 0.000000 4.005265 4.308224 3.561536 3.260254 3.250811 4.155163 2.970723 2.108301 2.999333 3.347672 3.154543 3.806924 0.979645 0.000000 3.537247 4.004909 3.413633 2.225213 3.725748 4.674608 3.072819 2.195106 3.380830 3.742850 1.805716 2.326019 0.982041 1.553441 0.000000 6.465816 6.762915 5.655632 6.282720 4.273201 4.650862 3.760681 3.521097 3.920066 3.231439 6.337358 6.849982 3.787502 3.290133 4.673822 0.000000 6.200672 6.626390 5.404293 5.922900 4.048624 4.461806 2.978895 2.802948 3.493077 2.362858 5.939882 6.338530 3.372588 3.090872 4.264206 0.966475 0.000000 7.090819 7.362119 6.347097 6.716493 5.097903 5.551041 4.384381 3.999348 4.727344 3.858626 6.645790 7.168202 3.957746 3.536303 4.902377 0.966054 1.527212 0.000000 4.252225 4.284153 3.591446 4.233222 2.827059 3.511346 3.774518 3.274443 3.019557 3.954446 4.475195 5.242001 2.835714 1.871308 3.268099 2.820813 3.096489 3.282125 0.000000 3.588282 3.698090 2.806784 3.873983 1.870021 2.548170 3.316119 3.016411 2.202598 3.597407 4.296713 4.996375 3.015597 2.169589 3.297914 3.164932 3.269549 3.826175 0.976796 0.000000 5.005869 5.142271 4.263762 4.929961 3.173988 3.745260 3.621924 3.188129 3.154057 3.561076 5.098961 5.780446 2.995744 2.142758 3.658958 1.851245 2.240382 2.358230 0.978406 1.541803 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:-2.7928,1.1685,-.247;-2.968,1.4799,-1.1436;-1.8831,1.4789,-.04;-2.7046,-.6023,-.2466;-.2031,1.8774,.3718;-.0159,2.7622,.7086;.5669,-.1609,2.0388;.4861,-.8202,1.3085;.0992,1.246,1.0668;1.507,-.1333,2.256;-2.5977,-1.5811,-.2687;-2.9969,-1.8967,.5513;.1792,-1.7772,-.1564;.4748,-1.0848,-.7831;-.8015,-1.7547,-.2039;3.5549,-.0619,-.2427;3.1558,-.3734,.5806;3.9981,-.8401,-.6047;1.1559,.4318,-1.6421;.7044,1.057,-1.0425;2.0381,.3085,-1.2374; 1.5486803 0.7714452 0.6994644 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.95D-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 -535.356645514190 -535.356645514 1 5.334993466591e+02 -2.022259364042e+03 5.751677149287e+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. PT45.800S Mon Apr 24 15:46:47 2023 -19.13747 -19.13074 -19.12395 -19.12384 -19.12148 -19.11270 -19.11164 -1.02770 -1.02454 -1.01502 -1.01190 -1.00387 -0.99927 -0.98953 -0.54505 -0.53881 -0.53181 -0.52937 -0.52760 -0.52267 -0.51940 -0.43029 -0.42392 -0.41501 -0.39697 -0.39383 -0.39114 -0.37495 -0.33222 -0.33011 -0.32436 -0.32293 -0.32178 -0.31572 -0.31131 0.00302 0.03121 0.05374 0.06230 0.07624 0.08945 0.10458 0.11549 0.12102 0.13370 0.13779 0.14444 0.14718 0.15678 0.16601 0.17438 0.17785 0.18356 0.18473 0.19816 0.19876 0.21244 0.22714 0.23262 0.23934 0.24249 0.24325 0.25763 0.26498 0.26815 0.27621 0.27943 0.28386 0.28997 0.29654 0.36164 0.37076 0.37527 0.40947 0.43000 0.45976 0.47154 0.49180 0.50332 0.51648 0.53776 0.55144 0.56279 0.57179 0.58274 0.59282 0.60014 0.62772 0.63768 0.65221 0.68346 0.91878 0.92648 0.95688 0.96102 0.97453 0.98310 0.98716 1.00385 1.02013 1.03002 1.03559 1.04320 1.05831 1.05842 1.08152 1.08557 1.09045 1.09450 1.10606 1.12136 1.12579 1.22440 1.23476 1.24891 1.25119 1.26223 1.27195 1.28959 1.30222 1.32029 1.33887 1.34859 1.36258 1.37754 1.39786 1.41474 1.42848 1.43464 1.45965 1.48184 1.49662 1.50581 1.57144 1.59498 1.61443 1.62142 1.62229 1.63513 1.66944 1.68356 1.72969 1.73585 1.76452 1.78646 1.80649 1.83278 1.98734 2.02136 2.02751 2.03638 2.05465 2.09943 2.24451 2.26082 2.29276 2.29369 2.33168 2.35914 2.37557 2.43040 2.54731 2.55553 2.57533 2.58419 2.59430 2.62974 2.69297 2.71688 2.72720 2.73589 2.74671 2.75973 2.78842 2.83241 3.06594 3.08219 3.08416 3.08782 3.10696 3.11768 3.12490 3.12855 3.13391 3.14077 3.15194 3.16747 3.18356 3.21289 3.29482 3.29678 3.30659 3.32205 3.33543 3.34794 3.35898 3.67681 3.68755 3.69772 3.72061 3.72496 3.74014 3.77362 3.88007 3.89031 3.90747 3.91853 3.92895 3.93138 3.95839 4.98028 4.99490 5.00496 5.01751 5.04122 5.05389 5.06297 5.33119 5.36103 5.37980 5.40312 5.41303 5.46575 5.48282 5.59584 5.64907 5.65150 5.66766 5.67447 5.72340 5.74358 49.86025 49.87041 49.87982 49.90918 49.91735 49.92818 49.96565 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 -0.736816 0.315093 0.425646 0.412866 -0.743279 0.341797 -0.722567 0.396688 0.409945 0.318138 -0.734760 0.311073 -0.794088 0.360490 0.428335 -0.609369 0.309651 0.311009 -0.776813 0.383315 0.393646 -0.00000 3.3846 2.7450 3.4789 5.5761 -39.9218 -45.5985 -53.1231 -7.6175 6.9732 -1.9645 6.2927 0.6159 -6.9086 -7.6175 6.9732 -1.9645 41.2347 45.7594 7.9418 2.2027 -39.3032 8.6276 0.6793 4.1532 13.6416 24.9888 -1186.4173 -446.1425 -405.5209 -122.2056 -6.5585 2.5098 -0.3539 48.4398 9.3401 -268.0272 -209.5373 -129.4867 -47.9237 -7.8119 -20.9696 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF88 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3566455 RMSD=1.250e-09 Dipole=-1.7179943,-1.0665139,0.850792 Quadrupole=-3.9418865,9.5888625,-5.6469759,-2.1782431,-1.8076481,-2.7616894 PG=C01 [X(H14O7)] 0 -0.6368315431 2.6924644215 -1.2572976711 0 -0.2027551975 3.4183463741 -0.7922568475 0 -0.9882148414 2.1071013165 -0.5496534227 0 0.5822088402 1.7295479676 -2.1118156551 0 -1.5382803776 0.9225390052 0.6524287161 0 -2.3888111576 1.0738943383 1.082655985 0 -1.3353510092 -1.48199456 -0.6525746614 0 -0.3529450479 -1.3987034136 -0.7025510675 0 -1.6041960682 0.0443283852 0.2081455667 0 -1.499146142 -2.2376568684 -0.0747596711 0 1.2729946779 1.1673949999 -2.5322282532 0 0.8896009633 0.8819351289 -3.3705938324 0 1.3642245608 -0.9436508387 -0.7164746415 0 1.3467371779 -0.489293266 0.1512563149 0 1.3698434546 -0.2179942189 -1.37813637 0 0.292836482 -2.4059764514 2.6090179411 0 -0.0957667083 -2.6911304285 1.7713136999 0 1.0969507147 -2.9346704393 2.693533677 0 0.9360646429 0.2277900415 1.83022464 0 0.064807703 0.566770277 1.5471440745 0 0.7393021111 -0.6567219748 2.1992802814 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 scrf=(smd,Solvent=Water) 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:-.6368,2.6925,-1.2573;-.2028,3.4183,-.7923;-.9882,2.1071,-.5497;.5822,1.7295,-2.1118;-1.5383,.9225,.6524;-2.3888,1.0739,1.0827;-1.3354,-1.482,-.6526;-.3529,-1.3987,-.7026;-1.6042,.0443,.2081;-1.4991,-2.2377,-.0748;1.273,1.1674,-2.5322;.8896,.8819,-3.3706;1.3642,-.9437,-.7165;1.3467,-.4893,.1513;1.3698,-.218,-1.3781;.2928,-2.406,2.609;-.0958,-2.6911,1.7713;1.097,-2.9347,2.6935;.9361,.2278,1.8302;.0648,.5668,1.5471;.7393,-.6567,2.1993; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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/ CONF88 water 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 35 378.2442866343 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) -0.0172768578 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965189 0.000000 0.983301 1.547633 0.000000 1.772983 2.282421 2.247026 0.000000 2.755413 3.178018 1.775038 3.576141 0.000000 3.341345 3.713569 2.386131 4.411518 0.965094 0.000000 4.275480 5.031464 3.607313 4.015025 2.743355 3.263950 0.000000 4.138356 4.820225 3.566176 3.556191 2.937543 3.666804 0.987196 0.000000 3.177411 3.787986 2.282263 3.605905 0.986401 1.562176 1.772788 2.115972 0.000000 5.142770 5.846863 4.400398 4.921417 3.243019 3.619045 0.965259 1.552978 2.301853 0.000000 2.756578 3.205015 3.150670 0.984859 4.255028 5.146353 4.166033 3.546302 4.129062 5.031729 0.000000 3.173962 3.778154 3.603461 1.548373 4.699039 5.533197 4.233935 3.723397 4.441620 5.128400 0.965057 0.000000 4.185457 4.635535 3.856020 3.115207 3.712290 4.625217 2.753472 1.776496 3.262292 3.207046 2.786000 3.256130 0.000000 4.005265 4.308224 3.561536 3.260254 3.250811 4.155163 2.970723 2.108301 2.999333 3.347672 3.154543 3.806924 0.979645 0.000000 3.537247 4.004909 3.413633 2.225213 3.725748 4.674608 3.072819 2.195106 3.380830 3.742850 1.805716 2.326019 0.982041 1.553441 0.000000 6.465816 6.762915 5.655632 6.282720 4.273201 4.650862 3.760681 3.521097 3.920066 3.231439 6.337358 6.849982 3.787502 3.290133 4.673822 0.000000 6.200672 6.626390 5.404293 5.922900 4.048624 4.461806 2.978895 2.802948 3.493077 2.362858 5.939882 6.338530 3.372588 3.090872 4.264206 0.966475 0.000000 7.090819 7.362119 6.347097 6.716493 5.097903 5.551041 4.384381 3.999348 4.727344 3.858626 6.645790 7.168202 3.957746 3.536303 4.902377 0.966054 1.527212 0.000000 4.252225 4.284153 3.591446 4.233222 2.827059 3.511346 3.774518 3.274443 3.019557 3.954446 4.475195 5.242001 2.835714 1.871308 3.268099 2.820813 3.096489 3.282125 0.000000 3.588282 3.698090 2.806784 3.873983 1.870021 2.548170 3.316119 3.016411 2.202598 3.597407 4.296713 4.996375 3.015597 2.169589 3.297914 3.164932 3.269549 3.826175 0.976796 0.000000 5.005869 5.142271 4.263762 4.929961 3.173988 3.745260 3.621924 3.188129 3.154057 3.561076 5.098961 5.780446 2.995744 2.142758 3.658958 1.851245 2.240382 2.358230 0.978406 1.541803 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:-2.7928,1.1685,-.247;-2.968,1.4799,-1.1436;-1.8831,1.4789,-.04;-2.7046,-.6023,-.2466;-.2031,1.8774,.3718;-.0159,2.7622,.7086;.5669,-.1609,2.0388;.4861,-.8202,1.3085;.0992,1.246,1.0668;1.507,-.1333,2.256;-2.5977,-1.5811,-.2687;-2.9969,-1.8967,.5513;.1792,-1.7772,-.1564;.4748,-1.0848,-.7831;-.8015,-1.7547,-.2039;3.5549,-.0619,-.2427;3.1558,-.3734,.5806;3.9981,-.8401,-.6047;1.1559,.4318,-1.6421;.7044,1.057,-1.0425;2.0381,.3085,-1.2374; 1.5486803 0.7714452 0.6994644 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.95D-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 -535.356645514190 -535.356645514 1 5.334993466591e+02 -2.022259364042e+03 5.751677149287e+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 7.6589 161.88 0.0263 0.000 35 36 0.69267 -535.075187184 2 Singlet-A 7.7628 159.72 0.0650 0.000 33 36 -0.14550 34 36 0.67276 3 Singlet-A 7.8761 157.42 0.0286 0.000 31 36 0.45096 32 36 -0.43245 33 36 -0.24014 34 36 -0.11918 4 Singlet-A 7.9993 154.99 0.0831 0.000 30 36 0.17896 31 36 0.31978 33 36 0.53855 33 37 -0.19580 5 Singlet-A 8.0074 154.84 0.1038 0.000 29 36 -0.16013 30 36 0.15936 31 36 0.30533 32 36 0.48455 32 37 -0.14685 33 36 -0.22435 34 37 0.11530 6 Singlet-A 8.0692 153.65 0.0553 0.000 29 36 0.62891 29 37 0.21539 32 36 0.14399 7 Singlet-A 8.1435 152.25 0.1193 0.000 30 36 0.63316 31 36 -0.20443 31 37 0.12762 8 Singlet-A 8.5323 145.31 0.0007 0.000 35 37 0.68167 9 Singlet-A 8.6487 143.36 0.0029 0.000 33 36 0.12713 34 37 0.65791 35 37 0.11146 10 Singlet-A 8.7637 141.47 0.0218 0.000 33 36 0.17916 33 37 0.62117 34 37 -0.12046 34 38 -0.10052 11 Singlet-A 8.8136 140.67 0.0215 0.000 31 36 0.15219 31 37 0.23194 32 36 0.18045 32 37 0.57552 12 Singlet-A 8.8473 140.14 0.0127 0.000 31 37 0.61114 32 37 -0.28044 13 Singlet-A 9.0318 137.28 0.0227 0.000 30 37 0.64565 30 38 0.14902 35 38 0.10782 14 Singlet-A 9.0898 136.40 0.0028 0.000 29 36 -0.24517 29 37 0.61643 15 Singlet-A 9.1310 135.78 0.0112 0.000 30 37 -0.13054 34 38 -0.19375 35 38 0.62459 16 Singlet-A 9.2564 133.94 0.0207 0.000 32 37 -0.11929 33 37 0.13498 33 38 0.24523 34 38 0.52660 35 38 0.20559 35 39 -0.19898 17 Singlet-A 9.2743 133.69 0.0319 0.000 34 38 0.16220 34 39 0.21608 35 39 0.59471 35 40 0.16737 18 Singlet-A 9.3192 133.04 0.0207 0.000 28 36 0.20311 30 37 -0.10172 30 38 0.23031 32 38 0.29707 33 38 0.40179 34 38 -0.22727 34 39 0.13368 35 38 -0.10909 19 Singlet-A 9.3546 132.54 0.0106 0.000 28 36 0.23186 31 38 0.15853 32 38 0.38525 33 38 -0.37929 34 38 0.20287 20 Singlet-A 9.3839 132.12 0.0353 0.000 28 36 0.39999 30 37 0.12545 30 38 -0.28436 31 38 0.28957 32 38 -0.23332 34 38 -0.11555 34 39 0.11638 PT1583.900S Mon Apr 24 15:50:07 2023 -19.13747 -19.13074 -19.12395 -19.12384 -19.12148 -19.11270 -19.11164 -1.02770 -1.02454 -1.01502 -1.01190 -1.00387 -0.99927 -0.98953 -0.54505 -0.53881 -0.53181 -0.52937 -0.52760 -0.52267 -0.51940 -0.43029 -0.42392 -0.41501 -0.39697 -0.39383 -0.39114 -0.37495 -0.33222 -0.33011 -0.32436 -0.32293 -0.32178 -0.31572 -0.31131 0.00302 0.03121 0.05374 0.06230 0.07624 0.08945 0.10458 0.11549 0.12102 0.13370 0.13779 0.14444 0.14718 0.15678 0.16601 0.17438 0.17785 0.18356 0.18473 0.19816 0.19876 0.21244 0.22714 0.23262 0.23934 0.24249 0.24325 0.25763 0.26498 0.26815 0.27621 0.27943 0.28386 0.28997 0.29654 0.36164 0.37076 0.37527 0.40947 0.43000 0.45976 0.47154 0.49180 0.50332 0.51648 0.53776 0.55144 0.56279 0.57179 0.58274 0.59282 0.60014 0.62772 0.63768 0.65221 0.68346 0.91878 0.92648 0.95688 0.96102 0.97453 0.98310 0.98716 1.00385 1.02013 1.03002 1.03559 1.04320 1.05831 1.05842 1.08152 1.08557 1.09045 1.09450 1.10606 1.12136 1.12579 1.22440 1.23476 1.24891 1.25119 1.26223 1.27195 1.28959 1.30222 1.32029 1.33887 1.34859 1.36258 1.37754 1.39786 1.41474 1.42848 1.43464 1.45965 1.48184 1.49662 1.50581 1.57144 1.59498 1.61443 1.62142 1.62229 1.63513 1.66944 1.68356 1.72969 1.73585 1.76452 1.78646 1.80649 1.83278 1.98734 2.02136 2.02751 2.03638 2.05465 2.09943 2.24451 2.26082 2.29276 2.29369 2.33168 2.35914 2.37557 2.43040 2.54731 2.55553 2.57533 2.58419 2.59430 2.62974 2.69297 2.71688 2.72720 2.73589 2.74671 2.75973 2.78842 2.83241 3.06594 3.08219 3.08416 3.08782 3.10696 3.11768 3.12490 3.12855 3.13391 3.14077 3.15194 3.16747 3.18356 3.21289 3.29482 3.29678 3.30659 3.32205 3.33543 3.34794 3.35898 3.67681 3.68755 3.69772 3.72061 3.72496 3.74014 3.77362 3.88007 3.89031 3.90747 3.91853 3.92895 3.93138 3.95839 4.98028 4.99490 5.00496 5.01751 5.04122 5.05389 5.06297 5.33119 5.36103 5.37980 5.40312 5.41303 5.46575 5.48282 5.59584 5.64907 5.65150 5.66766 5.67447 5.72340 5.74358 49.86025 49.87041 49.87982 49.90918 49.91735 49.92818 49.96565 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 -0.736816 0.315093 0.425646 0.412866 -0.743279 0.341797 -0.722567 0.396688 0.409945 0.318138 -0.734760 0.311073 -0.794088 0.360490 0.428335 -0.609369 0.309651 0.311009 -0.776813 0.383315 0.393646 -0.00000 3.3846 2.7450 3.4789 5.5761 -39.9218 -45.5985 -53.1231 -7.6175 6.9732 -1.9645 6.2927 0.6159 -6.9086 -7.6175 6.9732 -1.9645 41.2347 45.7594 7.9418 2.2027 -39.3032 8.6276 0.6793 4.1532 13.6416 24.9888 -1186.4173 -446.1425 -405.5209 -122.2056 -6.5585 2.5098 -0.3539 48.4398 9.3401 -268.0272 -209.5373 -129.4867 -47.9237 -7.8119 -20.9696 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF88 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3566455 RMSD=1.250e-09 PG=C01 [X(H14O7)] 0 -0.6368315431 2.6924644215 -1.2572976711 0 -0.2027551975 3.4183463741 -0.7922568475 0 -0.9882148414 2.1071013165 -0.5496534227 0 0.5822088402 1.7295479676 -2.1118156551 0 -1.5382803776 0.9225390052 0.6524287161 0 -2.3888111576 1.0738943383 1.082655985 0 -1.3353510092 -1.48199456 -0.6525746614 0 -0.3529450479 -1.3987034136 -0.7025510675 0 -1.6041960682 0.0443283852 0.2081455667 0 -1.499146142 -2.2376568684 -0.0747596711 0 1.2729946779 1.1673949999 -2.5322282532 0 0.8896009633 0.8819351289 -3.3705938324 0 1.3642245608 -0.9436508387 -0.7164746415 0 1.3467371779 -0.489293266 0.1512563149 0 1.3698434546 -0.2179942189 -1.37813637 0 0.292836482 -2.4059764514 2.6090179411 0 -0.0957667083 -2.6911304285 1.7713136999 0 1.0969507147 -2.9346704393 2.693533677 0 0.9360646429 0.2277900415 1.83022464 0 0.064807703 0.566770277 1.5471440745 0 0.7393021111 -0.6567219748 2.1992802814 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 scrf=(smd,Solvent=Water) 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:-.6368,2.6925,-1.2573;-.2028,3.4183,-.7923;-.9882,2.1071,-.5497;.5822,1.7295,-2.1118;-1.5383,.9225,.6524;-2.3888,1.0739,1.0827;-1.3354,-1.482,-.6526;-.3529,-1.3987,-.7026;-1.6042,.0443,.2081;-1.4991,-2.2377,-.0748;1.273,1.1674,-2.5322;.8896,.8819,-3.3706;1.3642,-.9437,-.7165;1.3467,-.4893,.1513;1.3698,-.218,-1.3781;.2928,-2.406,2.609;-.0958,-2.6911,1.7713;1.097,-2.9347,2.6935;.9361,.2278,1.8302;.0648,.5668,1.5471;.7393,-.6567,2.1993; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-solo/ CONF88 water 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 35 378.2442866343 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) -0.0172768578 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965189 0.000000 0.983301 1.547633 0.000000 1.772983 2.282421 2.247026 0.000000 2.755413 3.178018 1.775038 3.576141 0.000000 3.341345 3.713569 2.386131 4.411518 0.965094 0.000000 4.275480 5.031464 3.607313 4.015025 2.743355 3.263950 0.000000 4.138356 4.820225 3.566176 3.556191 2.937543 3.666804 0.987196 0.000000 3.177411 3.787986 2.282263 3.605905 0.986401 1.562176 1.772788 2.115972 0.000000 5.142770 5.846863 4.400398 4.921417 3.243019 3.619045 0.965259 1.552978 2.301853 0.000000 2.756578 3.205015 3.150670 0.984859 4.255028 5.146353 4.166033 3.546302 4.129062 5.031729 0.000000 3.173962 3.778154 3.603461 1.548373 4.699039 5.533197 4.233935 3.723397 4.441620 5.128400 0.965057 0.000000 4.185457 4.635535 3.856020 3.115207 3.712290 4.625217 2.753472 1.776496 3.262292 3.207046 2.786000 3.256130 0.000000 4.005265 4.308224 3.561536 3.260254 3.250811 4.155163 2.970723 2.108301 2.999333 3.347672 3.154543 3.806924 0.979645 0.000000 3.537247 4.004909 3.413633 2.225213 3.725748 4.674608 3.072819 2.195106 3.380830 3.742850 1.805716 2.326019 0.982041 1.553441 0.000000 6.465816 6.762915 5.655632 6.282720 4.273201 4.650862 3.760681 3.521097 3.920066 3.231439 6.337358 6.849982 3.787502 3.290133 4.673822 0.000000 6.200672 6.626390 5.404293 5.922900 4.048624 4.461806 2.978895 2.802948 3.493077 2.362858 5.939882 6.338530 3.372588 3.090872 4.264206 0.966475 0.000000 7.090819 7.362119 6.347097 6.716493 5.097903 5.551041 4.384381 3.999348 4.727344 3.858626 6.645790 7.168202 3.957746 3.536303 4.902377 0.966054 1.527212 0.000000 4.252225 4.284153 3.591446 4.233222 2.827059 3.511346 3.774518 3.274443 3.019557 3.954446 4.475195 5.242001 2.835714 1.871308 3.268099 2.820813 3.096489 3.282125 0.000000 3.588282 3.698090 2.806784 3.873983 1.870021 2.548170 3.316119 3.016411 2.202598 3.597407 4.296713 4.996375 3.015597 2.169589 3.297914 3.164932 3.269549 3.826175 0.976796 0.000000 5.005869 5.142271 4.263762 4.929961 3.173988 3.745260 3.621924 3.188129 3.154057 3.561076 5.098961 5.780446 2.995744 2.142758 3.658958 1.851245 2.240382 2.358230 0.978406 1.541803 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:-2.7928,1.1685,-.247;-2.968,1.4799,-1.1436;-1.8831,1.4789,-.04;-2.7046,-.6023,-.2466;-.2031,1.8774,.3718;-.0159,2.7622,.7086;.5669,-.1609,2.0388;.4861,-.8202,1.3085;.0992,1.246,1.0668;1.507,-.1333,2.256;-2.5977,-1.5811,-.2687;-2.9969,-1.8967,.5513;.1792,-1.7772,-.1564;.4748,-1.0848,-.7831;-.8015,-1.7547,-.2039;3.5549,-.0619,-.2427;3.1558,-.3734,.5806;3.9981,-.8401,-.6047;1.1559,.4318,-1.6421;.7044,1.057,-1.0425;2.0381,.3085,-1.2374; 1.5486803 0.7714452 0.6994644 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 399 RedAO= T EigKep= 1.76D-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 -535.362111835161 -535.376081740914 -0.013969905754 -535.376150446574 -0.000068705659 -535.376164132923 -0.000013686350 -535.376171647474 -0.000007514551 -535.376171699014 -0.000000051540 -535.376171707948 -0.000000008934 -535.376171708268 -0.000000000321 -535.376171708 8 5.334519710500e+02 -2.022409170686e+03 5.753453709872e+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. PT492.200S Mon Apr 24 15:51:09 2023 -19.13714 -19.13037 -19.12371 -19.12364 -19.12124 -19.11258 -19.11129 -1.02659 -1.02341 -1.01396 -1.01076 -1.00266 -0.99813 -0.98827 -0.54390 -0.53754 -0.53069 -0.52823 -0.52635 -0.52141 -0.51817 -0.43035 -0.42406 -0.41517 -0.39717 -0.39403 -0.39142 -0.37528 -0.33251 -0.33032 -0.32460 -0.32308 -0.32203 -0.31595 -0.31149 0.00243 0.03026 0.05200 0.06087 0.07490 0.08778 0.10307 0.11422 0.12034 0.13261 0.13681 0.14306 0.14579 0.15540 0.16450 0.17270 0.17454 0.18132 0.18231 0.19448 0.19661 0.20883 0.22393 0.22766 0.23514 0.23707 0.24036 0.25354 0.26287 0.26568 0.27006 0.27727 0.27957 0.28766 0.29172 0.34243 0.35958 0.36232 0.39608 0.40521 0.43178 0.45559 0.47402 0.48360 0.49298 0.50648 0.51131 0.52520 0.53569 0.54672 0.55696 0.56043 0.56220 0.57477 0.58232 0.59382 0.61673 0.62739 0.63529 0.64310 0.66175 0.67762 0.68096 0.69659 0.71091 0.72180 0.74709 0.77376 0.77701 0.78921 0.80060 0.80793 0.81626 0.82800 0.83768 0.84928 0.85240 0.86770 0.87515 0.88543 0.89902 0.90909 0.92215 0.93162 0.93635 0.94620 0.95875 0.96253 0.96681 0.98650 0.99289 0.99879 1.01052 1.02406 1.02678 1.03977 1.04340 1.06013 1.06597 1.07158 1.07860 1.08736 1.09853 1.10583 1.11457 1.12877 1.13744 1.15226 1.15814 1.17219 1.20585 1.21192 1.22281 1.22716 1.23900 1.25555 1.26958 1.29570 1.31092 1.31827 1.33380 1.34392 1.36385 1.37961 1.39791 1.40582 1.42535 1.42972 1.45814 1.47813 1.50234 1.51349 1.52531 1.54124 1.55704 1.56537 1.57682 1.59241 1.61979 1.62546 1.63317 1.63441 1.69527 1.72620 1.74179 1.76090 1.78394 1.81662 1.86319 1.87202 1.92904 1.99182 2.02495 2.14083 2.14466 2.20447 2.20961 2.22104 2.24643 2.26368 2.34348 2.66348 2.67843 2.68169 2.72648 2.73111 2.74859 2.77090 2.78013 2.80334 2.81271 2.85367 2.87882 2.92920 2.95398 3.09353 3.11420 3.12483 3.13054 3.13852 3.15333 3.16913 3.19711 3.21380 3.22162 3.25363 3.27032 3.29915 3.30958 3.31177 3.32527 3.34872 3.36103 3.37631 3.38951 3.40512 3.42063 3.43416 3.46208 3.47928 3.48254 3.49392 3.49727 3.51737 3.52247 3.53444 3.56315 3.57217 3.59236 3.62754 3.67364 3.77924 3.79805 3.84763 3.87147 3.92655 3.96167 4.01376 4.02664 4.03266 4.05149 4.05407 4.07268 4.11204 4.11962 4.16468 4.17217 4.18043 4.20627 4.22748 4.24420 4.26356 4.30058 4.33061 4.35555 4.37869 4.40400 4.43244 4.58071 4.62549 4.63964 4.65309 4.65718 4.74424 4.75633 4.79315 4.84696 4.84819 4.86149 4.87397 4.88736 4.89675 5.01179 5.02395 5.03078 5.04348 5.05356 5.07026 5.11781 5.12455 5.14713 5.16860 5.17836 5.20404 5.21888 5.23481 5.24065 5.24757 5.27921 5.29055 5.29244 5.31239 5.32130 5.33534 5.34286 5.36089 5.37066 5.37902 5.38617 5.39921 5.41690 5.42550 5.43915 5.44887 5.46037 5.46657 5.55639 5.58216 5.58268 5.59107 5.59521 5.60220 5.60392 5.62016 5.64260 5.65586 5.68151 5.69667 5.70899 5.72863 5.74252 5.76675 5.78927 5.80597 5.84799 5.87874 5.89839 5.93269 6.91325 6.92725 6.93239 6.97342 6.98661 6.99268 7.00538 7.00794 7.01271 7.02953 7.05422 7.08155 7.08872 7.14810 14.35213 14.36017 14.36900 14.37698 14.37960 14.38172 14.38330 14.38751 14.38949 14.39507 14.40409 14.41207 14.41487 14.42709 14.43552 14.44488 14.45568 14.47032 14.47509 14.48827 14.50351 14.65581 14.66596 14.66698 14.67918 14.68533 14.70799 14.72430 15.05676 15.06338 15.06583 15.06882 15.07371 15.07950 15.09221 49.96936 50.00490 50.00869 50.02836 50.04262 50.05922 50.06456 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 -0.798920 0.296679 0.495245 0.487057 -0.744893 0.299262 -0.779159 0.473598 0.464052 0.297429 -0.780323 0.289996 -0.870447 0.405275 0.466747 -0.584404 0.303313 0.282803 -0.830350 0.398595 0.428445 -0.00000 3.2613 2.6732 3.3499 5.3855 -39.5343 -45.1344 -52.3064 -7.2618 6.6253 -1.8356 6.1241 0.5240 -6.6481 -7.2618 6.6253 -1.8356 40.3987 43.9127 7.5059 1.9311 -37.7534 7.7989 0.5923 4.1543 13.2448 24.3482 -1176.5089 -441.7859 -397.8941 -117.0588 -9.4572 3.7087 0.2518 46.5771 9.1642 -266.1554 -208.5088 -129.2947 -45.8974 -7.5161 -20.2021 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF88 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3761717 RMSD=9.124e-09 Dipole=-1.6624041,-1.0216065,0.8259548 Quadrupole=-3.7764237,9.1383263,-5.3619027,-2.0866814,-1.7142843,-2.7161072 PG=C01 [X(H14O7)] 0 -0.6368315431 2.6924644215 -1.2572976711 0 -0.2027551975 3.4183463741 -0.7922568475 0 -0.9882148414 2.1071013165 -0.5496534227 0 0.5822088402 1.7295479676 -2.1118156551 0 -1.5382803776 0.9225390052 0.6524287161 0 -2.3888111576 1.0738943383 1.082655985 0 -1.3353510092 -1.48199456 -0.6525746614 0 -0.3529450479 -1.3987034136 -0.7025510675 0 -1.6041960682 0.0443283852 0.2081455667 0 -1.499146142 -2.2376568684 -0.0747596711 0 1.2729946779 1.1673949999 -2.5322282532 0 0.8896009633 0.8819351289 -3.3705938324 0 1.3642245608 -0.9436508387 -0.7164746415 0 1.3467371779 -0.489293266 0.1512563149 0 1.3698434546 -0.2179942189 -1.37813637 0 0.292836482 -2.4059764514 2.6090179411 0 -0.0957667083 -2.6911304285 1.7713136999 0 1.0969507147 -2.9346704393 2.693533677 0 0.9360646429 0.2277900415 1.83022464 0 0.064807703 0.566770277 1.5471440745 0 0.7393021111 -0.6567219748 2.1992802814