Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-solo/ CONF137 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:-1.1596,.9092,-2.3112;-1.9195,.3758,-2.5643;-1.2888,1.0749,-1.3532;2.7856,-.3165,1.8703;-1.5253,1.232,.3737;-2.2437,1.8234,.6203;-1.7551,-1.4018,1.0516;-1.7469,-.4436,.842;-.7322,1.5327,.8919;-1.6997,-1.4395,2.0113;2.3587,.0031,1.0699;1.7891,-.7458,.7675;.9137,-.8716,-2.3993;1.6969,-.3346,-2.2431;.1719,-.2268,-2.3785;.798,-1.9828,.1372;.7881,-1.6662,-.7893;-.1051,-1.805,.4723;.6231,1.9263,1.7643;1.2806,1.2277,1.5251;.3894,1.7351,2.6781; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071472/Gau-19512.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071472/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF1 #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/ CONF137 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 9 11 11 12 13 13 13 16 16 19 19 2 3 15 5 11 6 8 9 8 10 18 19 12 20 16 14 15 17 17 18 20 21 0.9623 0.9808 1.7516 1.7501 0.9619 0.9627 1.7539 0.994 0.9809 0.962 1.7947 1.6592 0.9882 1.6939 1.7058 0.9624 0.983 1.7998 0.9791 0.9795 0.9887 0.9624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 10 4 4 12 14 14 15 12 12 17 9 9 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 15 15 6 8 9 8 9 9 10 18 18 12 20 20 15 17 17 17 18 18 20 21 21 104.2661 103.3339 104.3118 114.133 101.2322 115.7102 115.1038 106.0185 104.5132 104.5355 98.2073 105.082 104.996 107.3991 105.2632 104.1586 99.0922 102.5936 96.952 106.1214 104.8186 104.3864 104.6995 104.5271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 1 13 7 11 1 5 5 11 1 13 7 11 3 8 9 12 15 17 18 20 3 8 9 12 15 17 18 20 5 7 19 16 13 16 16 19 5 7 19 16 13 16 16 19 12 4 10 1 7 5 1 1 12 4 10 1 7 5 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 177.7292 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.1171 176.7306 176.5047 178.8789 176.7888 177.5756 177.7538 184.2287 184.6912 177.7589 177.7302 180.0835 188.0885 178.7572 179.0467 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 15 15 15 2 2 3 3 3 3 6 6 9 9 3 3 6 6 8 8 8 8 10 10 4 4 20 20 4 4 12 12 14 14 15 15 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 11 11 11 11 13 13 13 13 5 5 5 5 5 5 13 13 13 13 7 7 7 7 7 7 19 19 19 19 19 19 16 16 16 16 16 16 16 16 19 19 19 19 16 16 16 16 6 8 9 6 8 9 14 17 14 17 10 18 10 18 10 18 20 21 20 21 20 21 12 17 12 17 17 18 17 18 9 21 9 21 12 18 12 18 -71.9234 51.7602 163.2642 -178.8823 -55.1987 56.3053 173.9934 -83.2607 -77.3781 25.3678 168.0566 61.2625 -67.8958 -174.69 48.5212 -58.273 -56.1037 -165.1245 174.6832 65.6624 52.8597 -56.1611 45.8184 -55.3904 -61.5182 -162.727 -156.5129 96.275 89.3819 -17.8303 -134.737 -25.4005 -23.3238 86.0127 18.933 126.1474 -87.0684 20.146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 382.0389259310 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= 2.33D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 31 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00071 0.00273 0.00294 0.00384 0.00418 0.00534 0.00794 0.01074 0.01183 0.01307 0.01367 0.01470 0.01709 0.01781 0.02236 0.02957 0.03527 0.03924 0.04146 0.04256 0.04439 0.04789 0.05091 0.05474 0.05643 0.06009 0.06169 0.06213 0.06657 0.06723 0.07117 0.07373 0.07678 0.07927 0.08328 0.08438 0.09125 0.09497 0.09737 0.11087 0.11846 0.13837 0.46736 0.47855 0.48699 0.49029 0.49510 0.49788 0.51116 0.52256 0.54901 0.55018 0.55063 0.55099 0.55281 0.61755 -6.75249058e-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 1.82403 1.85770 3.34572 3.36229 1.82348 1.82423 3.35560 1.87103 1.85776 1.82375 3.43284 3.25816 1.86984 3.30270 3.28203 1.82381 1.86141 3.40912 1.85584 1.85393 1.86583 1.82382 1.83288 1.89438 1.87691 2.00985 1.71308 1.96042 2.04551 1.85217 1.88114 1.83437 1.73997 1.90999 1.83959 1.94395 1.86673 1.83346 1.89339 1.79527 1.79482 1.84236 1.83058 1.86142 1.90414 1.83730 3.08204 3.07108 3.10227 3.07108 3.09280 3.09907 3.09483 3.06416 3.14702 3.26633 3.07133 3.11388 3.12080 3.16871 3.09772 3.17573 -1.11078 1.07869 3.04315 -3.11781 -0.92834 1.03611 2.63367 -1.66938 -1.68534 0.29479 3.05509 1.09251 -1.07105 -3.03363 1.03834 -0.92424 -1.24833 3.06460 2.80656 0.83630 0.59252 -1.37773 0.86083 -1.01077 -1.04964 -2.92124 -2.86148 1.51686 1.34057 -0.56428 -2.05098 -0.01873 -0.04310 1.98915 0.48242 2.39321 -1.44547 0.46532 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 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 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00011 -0.00092 -0.00141 -0.00002 -0.00001 0.00105 -0.00008 -0.00010 -0.00001 -0.00108 0.00116 0.00004 -0.00095 -0.00112 -0.00003 0.00007 0.00078 -0.00014 0.00001 0.00007 0.00000 0.00012 -0.00346 0.00005 -0.00395 0.00344 0.00217 -0.00066 -0.00004 -0.00055 -0.00002 -0.00304 0.00077 0.00007 0.00157 0.00067 -0.00010 0.00306 -0.00222 -0.00063 0.00307 0.00061 -0.00154 -0.00380 -0.00014 -0.00000 -0.00072 -0.00058 -0.00102 0.00059 0.00092 0.00088 -0.00082 0.00054 0.00024 0.00087 0.00112 -0.00021 0.00132 0.00017 -0.00037 -0.00103 -0.00155 0.00016 0.00293 0.00240 0.00412 -0.00530 -0.00272 -0.00666 -0.00408 -0.00214 -0.00162 -0.00490 -0.00438 -0.00566 -0.00514 0.00653 0.00943 0.00976 0.01266 0.01126 0.01416 -0.00104 -0.00181 0.00005 -0.00072 0.01114 0.00992 0.00901 0.00778 -0.01298 -0.01842 -0.01162 -0.01705 0.00111 0.00448 0.00110 0.00448 -0.00000 -0.00012 0.00053 0.00155 0.00001 0.00001 -0.00006 0.00002 0.00004 0.00001 0.00056 -0.00070 -0.00004 0.00087 0.00109 0.00001 -0.00006 -0.00035 0.00014 0.00004 -0.00009 -0.00001 -0.00012 0.00404 0.00023 0.00431 -0.00327 -0.00170 0.00016 0.00009 -0.00002 0.00010 0.00323 -0.00045 -0.00001 -0.00174 -0.00023 0.00027 -0.00363 0.00223 0.00042 -0.00349 -0.00064 0.00160 0.00436 0.00024 -0.00016 0.00086 0.00055 0.00078 -0.00048 -0.00085 -0.00075 0.00063 -0.00050 0.00005 -0.00129 -0.00129 0.00007 -0.00157 0.00009 0.00032 0.00276 0.00295 0.00082 -0.00197 -0.00177 -0.00391 0.00495 0.00185 0.00673 0.00363 0.00235 0.00135 0.00535 0.00435 0.00545 0.00445 -0.00578 -0.00910 -0.00985 -0.01317 -0.01051 -0.01383 0.00080 0.00188 -0.00059 0.00049 -0.01048 -0.00898 -0.00849 -0.00699 0.01169 0.01783 0.01058 0.01672 -0.00047 -0.00435 -0.00049 -0.00437 -0.00000 -0.00001 -0.00039 0.00014 -0.00001 0.00000 0.00099 -0.00006 -0.00007 -0.00000 -0.00052 0.00046 -0.00000 -0.00008 -0.00004 -0.00002 0.00001 0.00043 -0.00001 0.00005 -0.00003 -0.00001 -0.00000 0.00058 0.00029 0.00036 0.00017 0.00048 -0.00051 0.00004 -0.00056 0.00007 0.00020 0.00032 0.00005 -0.00017 0.00046 0.00017 -0.00057 0.00001 -0.00021 -0.00042 -0.00004 0.00008 0.00056 0.00011 -0.00016 0.00015 -0.00002 -0.00022 0.00011 0.00007 0.00013 -0.00018 0.00005 0.00028 -0.00041 -0.00018 -0.00015 -0.00025 0.00027 -0.00004 0.00173 0.00140 0.00097 0.00096 0.00063 0.00021 -0.00035 -0.00087 0.00006 -0.00045 0.00021 -0.00027 0.00045 -0.00003 -0.00021 -0.00069 0.00075 0.00034 -0.00009 -0.00051 0.00075 0.00034 -0.00025 0.00007 -0.00055 -0.00024 0.00067 0.00094 0.00051 0.00078 -0.00130 -0.00059 -0.00105 -0.00033 0.00063 0.00013 0.00060 0.00010 1.82403 1.85769 3.34534 3.36243 1.82347 1.82423 3.35659 1.87096 1.85769 1.82375 3.43232 3.25862 1.86984 3.30262 3.28199 1.82379 1.86142 3.40955 1.85583 1.85398 1.86580 1.82380 1.83288 1.89496 1.87720 2.01021 1.71324 1.96090 2.04500 1.85221 1.88058 1.83444 1.74017 1.91031 1.83964 1.94378 1.86718 1.83364 1.89281 1.79528 1.79462 1.84194 1.83055 1.86151 1.90470 1.83741 3.08188 3.07123 3.10225 3.07086 3.09291 3.09914 3.09496 3.06399 3.14706 3.26661 3.07092 3.11371 3.12065 3.16846 3.09799 3.17569 -1.10905 1.08009 3.04412 -3.11685 -0.92771 1.03632 2.63331 -1.67025 -1.68528 0.29434 3.05530 1.09223 -1.07061 -3.03367 1.03813 -0.92493 -1.24758 3.06493 2.80647 0.83579 0.59327 -1.37740 0.86059 -1.01070 -1.05019 -2.92148 -2.86082 1.51780 1.34108 -0.56349 -2.05229 -0.01931 -0.04415 1.98882 0.48305 2.39334 -1.44487 0.46542 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000006 0.001772 0.000526 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.213786e-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 9 11 11 12 13 13 13 16 16 19 19 2 3 15 5 11 6 8 9 8 10 18 19 12 20 16 14 15 17 17 18 20 21 0.9652 0.9831 1.7705 1.7792 0.9649 0.9653 1.7757 0.9901 0.9831 0.9651 1.8166 1.7241 0.9895 1.7477 1.7368 0.9651 0.985 1.804 0.9821 0.9811 0.9874 0.9651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 10 4 4 12 14 14 15 12 12 17 9 9 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 15 15 6 8 9 8 9 9 10 18 18 12 20 20 15 17 17 17 18 18 20 21 21 105.0166 108.5399 107.5391 115.1562 98.1522 112.324 117.1992 106.1217 107.7812 105.1015 99.6928 109.4345 105.4008 111.3801 106.9555 105.0498 108.483 102.8612 102.8359 105.5594 104.8848 106.6518 109.0989 105.2698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 11 1 13 7 11 1 5 5 11 1 13 7 3 8 9 12 15 17 18 20 3 8 9 12 15 17 18 5 7 19 16 13 16 16 19 5 7 19 16 13 16 16 12 4 10 1 7 5 1 1 12 4 10 1 7 5 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 176.5881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.9599 177.747 175.9599 177.2043 177.5638 177.3206 175.5636 180.3108 187.1468 175.974 178.4124 178.8086 181.5537 177.4865 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 15 15 15 2 2 3 3 3 3 6 6 9 9 3 3 6 6 8 8 8 8 10 10 4 4 20 20 4 4 12 12 14 14 15 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 11 11 11 11 13 13 13 5 5 5 5 5 5 13 13 13 13 7 7 7 7 7 7 19 19 19 19 19 19 16 16 16 16 16 16 16 16 19 19 19 19 16 16 16 6 8 9 6 8 9 14 17 14 17 10 18 10 18 10 18 20 21 20 21 20 21 12 17 12 17 17 18 17 18 9 21 9 21 12 18 12 -63.6428 61.8043 174.3596 -178.6374 -53.1902 59.365 150.898 -95.6486 -96.5631 16.8904 175.0436 62.5961 -61.3669 -173.8145 59.4927 -52.9549 -71.5242 175.5886 160.8038 47.9166 33.9489 -78.9383 49.3222 -57.9126 -60.14 -167.3748 -163.9509 86.9096 76.8088 -32.3306 -117.5126 -1.073 -2.4697 113.97 27.6403 137.1206 -82.8196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0169623222 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:-1.1596,.9092,-2.3113;-1.9195,.3758,-2.5643;-1.2888,1.0749,-1.3532;2.7856,-.3165,1.8703;-1.5253,1.232,.3737;-2.2437,1.8234,.6203;-1.7552,-1.4018,1.0516;-1.7469,-.4436,.842;-.7322,1.5327,.8919;-1.6997,-1.4395,2.0113;2.3587,.003,1.0699;1.7891,-.7458,.7675;.9137,-.8716,-2.3993;1.6969,-.3346,-2.2431;.1719,-.2268,-2.3785;.798,-1.9828,.1372;.7881,-1.6662,-.7893;-.1051,-1.805,.4723;.6231,1.9263,1.7643;1.2806,1.2278,1.5251;.3894,1.7351,2.6781; 0.000000 0.962332 0.000000 0.980789 1.534015 0.000000 5.878157 6.502565 5.378485 0.000000 2.728870 3.085476 1.750082 4.818921 0.000000 3.256580 3.513231 2.316714 5.606773 0.962670 0.000000 4.123643 4.032570 3.483459 4.739919 2.729319 3.290389 0.000000 3.481102 3.507714 2.708232 4.649436 1.753850 2.331383 0.980886 0.000000 3.291161 3.833232 2.357992 4.092927 0.993994 1.562965 3.111768 2.222111 0.000000 4.949008 4.927433 4.220277 4.625937 3.138309 3.588489 0.962018 1.536646 3.320077 0.000000 4.962974 5.625714 4.508223 0.961860 4.132831 4.969676 4.347123 4.136059 3.453275 4.408830 0.000000 4.572981 5.109995 4.157559 1.547149 3.879654 4.783894 3.615612 3.549624 3.400558 3.768290 0.988226 0.000000 2.734523 3.100011 3.119927 4.694900 4.250081 5.133280 4.394606 4.215185 4.395675 5.158067 3.858501 3.287951 0.000000 3.116280 3.699467 3.419486 4.255164 4.436729 5.327754 4.889917 4.624909 4.383621 5.555029 3.395278 3.039986 0.962431 0.000000 1.751605 2.184423 2.208941 4.989226 3.547322 4.362592 4.106118 3.755096 3.822237 4.923853 4.089753 3.575176 0.983039 1.534759 0.000000 4.265059 4.499507 3.990624 3.119433 3.973437 4.896153 2.773473 3.056480 3.907633 3.169513 2.692401 1.705777 2.771631 3.031644 3.131181 0.000000 3.569695 3.827711 3.484950 3.589621 3.886352 4.832831 3.150689 3.252976 3.920557 3.752830 2.951185 2.067044 1.799813 2.170957 2.230969 0.979127 0.000000 4.028349 4.155620 3.609372 3.539252 3.354131 4.214406 1.794679 2.164628 3.421952 2.246070 3.113883 2.190204 3.186765 3.575395 3.270323 0.979507 1.552000 0.000000 4.563159 5.254105 3.754891 3.117350 2.651709 3.088323 4.152113 3.476171 1.659159 4.096936 2.682037 3.081069 5.024764 4.724848 4.690695 4.237764 4.410660 4.015229 0.000000 4.557817 5.262118 3.861359 2.183786 3.033008 3.687050 4.044092 3.525037 2.132010 4.029026 1.693911 2.174230 4.465753 4.100474 4.310858 3.530810 3.738174 3.496609 0.988692 0.000000 5.289110 5.887375 4.416285 3.256269 3.038011 3.342948 4.133331 3.561112 2.118793 3.858356 3.076411 3.429867 5.731439 5.496492 5.428235 4.521639 4.873410 4.200248 0.962363 1.543045 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:2.348,-1.0272,-.9961;2.9556,-1.2808,-.2942;1.487,-1.4066,-.7192;-2.6393,2.0304,-.4212;-.0359,-2.0125,-.1057;-.1205,-2.9708,-.1394;-.055,-.8185,2.3486;-.0549,-1.3201,1.5056;-.8518,-1.6495,-.5424;-.9435,-.9346,2.6985;-1.8186,1.6586,-.758;-1.1917,1.6894,.0053;2.0372,1.6627,-.6144;1.509,1.9512,-1.3654;2.1567,.698,-.7609;-.0188,1.7249,1.2433;.7684,1.7116,.6612;-.0368,.8389,1.6606;-2.2101,-.958,-1.1977;-2.0896,.0116,-1.0465;-2.9233,-1.2084,-.6019; 1.0933678 0.9863591 0.8357187 -19.12821 -19.12328 -19.12300 -19.12174 -19.12150 -19.12026 -19.11006 -1.02989 -1.01923 -1.01702 -1.01395 -1.00358 -0.99909 -0.99065 -0.54066 -0.53401 -0.53334 -0.53151 -0.52961 -0.52679 -0.52081 -0.43400 -0.42439 -0.41838 -0.39880 -0.39545 -0.38847 -0.37630 -0.33040 -0.32500 -0.32233 -0.32185 -0.32015 -0.31952 -0.31251 0.00538 0.04492 0.04774 0.05986 0.08332 0.08958 0.10522 0.11449 0.11679 0.13210 0.13817 0.14673 0.15489 0.15776 0.16021 0.16831 0.17695 0.18625 0.19246 0.19539 0.20526 0.21722 0.22619 0.23617 0.23836 0.24112 0.25893 0.26514 0.27222 0.27555 0.28531 0.29495 0.29724 0.29900 0.31211 0.31798 0.37338 0.39637 0.40745 0.44826 0.45143 0.46667 0.49962 0.50581 0.51927 0.53689 0.55005 0.55631 0.56858 0.59233 0.60145 0.61656 0.63243 0.64051 0.66508 0.67121 0.91980 0.93321 0.95887 0.96938 0.97930 0.98373 0.99452 1.01189 1.01921 1.02989 1.03872 1.04806 1.05864 1.07470 1.08704 1.09975 1.10492 1.10815 1.11474 1.12809 1.15444 1.19842 1.21240 1.23344 1.26798 1.28797 1.29108 1.30197 1.31292 1.33505 1.34231 1.36502 1.38390 1.38444 1.40296 1.42091 1.43265 1.45522 1.46653 1.47216 1.49086 1.54450 1.58391 1.59040 1.60533 1.62326 1.63492 1.66408 1.67337 1.69364 1.71852 1.73894 1.76223 1.79360 1.81462 1.83466 2.01446 2.03024 2.03274 2.04267 2.04526 2.05989 2.28505 2.29656 2.32109 2.34009 2.35297 2.38869 2.40643 2.46862 2.59032 2.59923 2.61070 2.63292 2.64916 2.65640 2.71028 2.73388 2.73775 2.76356 2.79347 2.81079 2.81734 2.85012 3.06331 3.07715 3.08639 3.09284 3.10722 3.11227 3.11848 3.12777 3.13688 3.14947 3.16772 3.17187 3.17871 3.19312 3.29477 3.30601 3.31168 3.31619 3.33791 3.34977 3.35760 3.66612 3.69506 3.69853 3.72733 3.72898 3.74552 3.75499 3.89218 3.90250 3.91130 3.92893 3.93344 3.94815 3.95973 4.98504 5.01063 5.01395 5.02045 5.03288 5.03868 5.05553 5.37597 5.39502 5.39732 5.40745 5.42070 5.45951 5.49017 5.65588 5.67374 5.67848 5.68375 5.68384 5.69426 5.75778 49.87773 49.89049 49.89274 49.91638 49.92482 49.94989 49.97085 1-A. -5.4712 -5.6277 1.4625 7.9840 -39.1325 -44.0015 -59.9347 -3.7922 -6.2590 -7.6634 8.5571 3.6881 -12.2451 -3.7922 -6.2590 -7.6634 -52.2355 -54.6849 0.5548 -20.0766 -14.8017 29.8522 -9.3722 2.6159 -6.8365 -0.8596 -645.2106 -586.7728 -513.2569 -86.1891 21.1149 -21.8180 -27.2432 -61.8274 -29.6907 -226.0982 -248.0353 -222.3607 -24.5238 -9.6834 25.8294 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2,.9145,-2.2699;-2.0013,.4964,-2.6088;-1.3662,1.0426,-1.3095;2.6582,-.471,2.211;-1.582,1.2138,.4483;-2.3017,1.7977,.7184;-1.7239,-1.4828,.9802;-1.7389,-.5083,.8516;-.7677,1.5561,.8956;-1.7678,-1.611,1.9358;2.3793,-.1019,1.3642;1.8429,-.8121,.9318;.8627,-.8977,-2.4916;1.6724,-.3851,-2.6062;.1426,-.2283,-2.4312;.8765,-1.9747,.077;.8748,-1.6245,-.8406;-.0407,-1.8421,.3989;.7136,2.0485,1.6277;1.322,1.2721,1.5853;.5645,2.2036,2.5686; 0.000000 0.965235 0.000000 0.983052 1.545890 0.000000 6.073224 6.773277 5.557084 0.000000 2.761171 3.167988 1.779249 4.891334 0.000000 3.305145 3.585231 2.357512 5.654709 0.965343 0.000000 4.072494 4.107998 3.427687 4.662757 2.752300 3.341285 0.000000 3.472568 3.612844 2.686056 4.602658 1.775708 2.377408 0.983082 0.000000 3.258661 3.863325 2.341865 4.192430 0.990104 1.563010 3.186969 2.281940 0.000000 4.938466 5.014871 4.211315 4.578757 3.197962 3.658711 0.965087 1.546675 3.480382 0.000000 5.201076 5.944085 4.742102 0.964943 4.273378 5.092873 4.346318 4.169883 3.587780 4.450011 0.000000 4.742565 5.387618 4.331567 1.554768 4.008543 4.902537 3.629649 3.595645 3.524960 3.831911 0.989477 0.000000 2.754613 3.187420 3.182807 5.051809 4.367840 5.251955 4.368827 4.254095 4.489160 5.199060 4.219110 3.562074 0.000000 3.170596 3.777951 3.599022 4.917833 4.741052 5.622414 5.059878 4.858905 4.688827 5.828165 4.042818 3.567832 0.965119 0.000000 1.770480 2.270031 2.269361 5.285581 3.653139 4.472090 4.086039 3.794147 3.883341 4.963083 4.407260 3.813411 0.985017 1.547710 0.000000 4.262268 4.647703 4.007014 3.160657 4.043315 4.974229 2.796345 3.096869 3.979941 3.252611 2.724485 1.736775 2.785291 3.218667 3.143155 0.000000 3.576974 3.987130 3.515122 3.717959 3.969058 4.922657 3.176259 3.307742 3.978538 3.832967 3.072940 2.176853 1.804030 2.299983 2.239614 0.982069 0.000000 4.008178 4.284733 3.605193 3.528123 3.422938 4.296741 1.816579 2.206300 3.510403 2.323360 3.133127 2.212001 3.172301 3.753478 3.263090 0.981058 1.556251 0.000000 4.487705 5.265707 3.736951 3.235708 2.712456 3.159406 4.339456 3.626945 1.724143 4.432189 2.732822 3.153259 5.066724 4.976803 4.688821 4.314801 4.428319 4.149173 0.000000 4.620720 5.407054 3.957154 2.283683 3.119169 3.762849 4.151222 3.616255 2.218821 4.240461 1.747711 2.245484 4.641153 4.520866 4.446855 3.607597 3.804621 3.600298 0.987354 0.000000 5.309100 6.025214 4.485018 3.415350 3.175363 3.435615 4.620528 3.950764 2.234516 4.515676 3.171589 3.661647 5.942447 5.891315 5.575853 4.874747 5.135479 4.630436 0.965122 1.551856 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:2.3757,-.9824,-.9627;3.0974,-1.2097,-.3634;1.5777,-1.4027,-.5715;-3.0177,1.697,-.1778;.0899,-2.0666,.1435;.0624,-3.029,.2139;.1556,-.5215,2.4202;.1046,-1.142,1.6594;-.7199,-1.8047,-.3625;-.6463,-.6845,2.9318;-2.2135,1.4449,-.6476;-1.4734,1.6211,-.0149;1.991,1.7422,-.8346;1.6494,2.0158,-1.6948;2.1338,.7708,-.9133;-.0935,1.879,1.0077;.6558,1.8552,.3733;-.0014,1.0583,1.5373;-2.098,-1.2246,-1.2209;-2.1893,-.2676,-.9959;-2.8909,-1.6458,-.8667; 1.0690694 0.9439128 0.7963404 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= 2.89D-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 -2.15255114e+00 -2.21409229e+00 5.75401695e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 0.001855300 0.000624000 -0.001961657 -0.002754464 -0.001251360 -0.001913389 -0.000367505 0.000547970 0.003159693 0.002179537 -0.000914695 0.002641892 0.000002589 -0.001003062 -0.001073752 -0.002233198 0.001580217 0.000453985 -0.000183030 -0.002514582 -0.001624603 -0.000052235 0.002837652 -0.000933011 -0.000106123 0.000233822 -0.000212544 -0.000388759 -0.000796758 0.003392624 0.001022734 0.002077214 -0.001443090 -0.000853167 -0.001816384 -0.000755980 0.000069960 -0.002750720 -0.000375481 0.003279374 0.001227715 -0.000170295 -0.001870390 0.001562761 -0.000312336 0.001572705 -0.001969206 0.001193355 -0.000000042 0.000462763 -0.002634501 -0.002123223 -0.000080263 0.000555343 0.000467526 0.002451712 -0.000819481 0.001212880 -0.000815549 -0.000509250 -0.000730469 0.000306755 0.003342478 0.003392624 0.001606482 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.359249121045 -535.359299805195 -0.000050684150 -535.359300087603 -0.000000282408 -535.359300318519 -0.000000230916 -535.359300337885 -0.000000019366 -535.359300338073 -0.000000000189 -535.359300338299 -0.000000000225 -535.359300338 7 5.335130109258e+02 -2.017948593875e+03 5.732526644673e+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) PT7061.400S Mon Apr 24 18:25:25 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 -0.732295 0.307375 0.425574 0.321612 -0.787693 0.335050 -0.731904 0.423347 0.455588 0.308680 -0.765887 0.427686 -0.736898 0.306962 0.431489 -0.804547 0.390159 0.413237 -0.743672 0.448019 0.308115 -0.00000 -19.13079 -19.12393 -19.12388 -19.12252 -19.12125 -19.12125 -19.11018 -1.02734 -1.01652 -1.01491 -1.01197 -1.00264 -0.99976 -0.98973 -0.54147 -0.53349 -0.53246 -0.52982 -0.52897 -0.52749 -0.52128 -0.43158 -0.42528 -0.41661 -0.39600 -0.39155 -0.38734 -0.37359 -0.33172 -0.32553 -0.32283 -0.32235 -0.32047 -0.31938 -0.31224 0.00539 0.04352 0.04781 0.05669 0.08043 0.08968 0.10580 0.11233 0.11715 0.13020 0.13554 0.14632 0.14943 0.15455 0.16067 0.16669 0.17812 0.17952 0.18662 0.19370 0.21305 0.21445 0.22270 0.23229 0.23531 0.24672 0.25303 0.25704 0.26607 0.27901 0.28115 0.28457 0.29019 0.29712 0.30268 0.30700 0.37721 0.38135 0.39198 0.41685 0.44750 0.46042 0.49311 0.49985 0.51977 0.52430 0.54011 0.55926 0.57285 0.59047 0.59526 0.61069 0.62833 0.63128 0.65152 0.66194 0.93236 0.94131 0.96431 0.97363 0.98495 0.99220 0.99566 1.00891 1.01839 1.03151 1.03448 1.05334 1.06549 1.07229 1.07974 1.09246 1.09515 1.10405 1.11435 1.12385 1.13586 1.20649 1.22614 1.24336 1.26625 1.27374 1.28771 1.29268 1.31249 1.32063 1.32625 1.35059 1.36188 1.37380 1.37897 1.39681 1.41445 1.43205 1.45405 1.45994 1.46400 1.52493 1.57023 1.57915 1.61698 1.62413 1.63429 1.64257 1.65771 1.68565 1.70693 1.72655 1.76253 1.78947 1.81183 1.83841 2.01726 2.02645 2.03039 2.03499 2.04016 2.05194 2.25748 2.28419 2.29294 2.31340 2.32605 2.36137 2.38193 2.42135 2.56754 2.56876 2.58772 2.59340 2.59680 2.61747 2.69793 2.71155 2.71945 2.75589 2.76623 2.78553 2.79769 2.82315 3.06613 3.07187 3.08001 3.09375 3.10634 3.11634 3.11849 3.12279 3.13002 3.14045 3.14522 3.15986 3.16941 3.18524 3.29240 3.29827 3.30502 3.31427 3.32831 3.33702 3.34925 3.67598 3.69048 3.70086 3.71273 3.72950 3.73245 3.74129 3.88541 3.89482 3.90091 3.91429 3.92278 3.93056 3.94524 4.98335 4.99845 5.00450 5.01337 5.01674 5.03055 5.04722 5.36583 5.38495 5.39472 5.39878 5.41422 5.44713 5.47758 5.64546 5.65505 5.66215 5.67005 5.67630 5.68616 5.74782 49.87318 49.87853 49.88234 49.90491 49.91275 49.93750 49.95404 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 -0.735709 0.312371 0.422996 0.320687 -0.755804 0.334735 -0.738564 0.418272 0.435593 0.316604 -0.757872 0.422963 -0.735181 0.309366 0.421064 -0.802823 0.403940 0.402608 -0.750111 0.437806 0.317060 -0.00000 -1.77027071e+00 -2.60071358e+00 7.39148212e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4996 -6.6104 1.8787 8.2142 -35.9357 -43.8496 -54.9250 -1.3982 -7.6288 -9.0907 8.9677 1.0538 -10.0216 -1.3982 -7.6288 -9.0907 -49.2872 -66.6108 8.1658 -15.3090 -22.8370 21.3836 -8.8961 4.6664 -3.3622 -7.9602 -608.1891 -608.8492 -470.0083 -64.9445 18.4167 -4.5367 -47.7115 -76.8362 -48.4519 -230.9673 -253.6484 -209.1797 0.4586 -11.3402 30.6304 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3593003 5.895E-9 1.257E-5 2.7496704,-11.6892391,8.9395687,-4.1355699,0.1420425,0.2009901 C01 [X(H14O7)] -1.5019738 1.4723064 2.4536296 0.000005492 -0.000021468 0.000002535 -0.000007082 -0.000000392 0.000007037 -0.000007498 -0.000004755 -0.000004983 -0.000001406 0.000005708 -0.000007385 0.000014014 0.000045499 -0.000020606 0.000004832 -0.000005584 0.000005557 0.000017669 0.000014775 0.000012143 0.000004807 -0.000029022 0.000014203 -0.000008521 -0.000009035 0.000001860 -0.000002344 0.000006467 0.000003112 -0.000011267 0.000006998 -0.000008900 0.000009553 0.000000063 -0.000004310 0.000003248 0.000010536 -0.000023811 -0.000014694 -0.000018508 -0.000000714 -0.000011341 -0.000008957 0.000011429 0.000002543 -0.000013231 -0.000001654 -0.000002182 0.000003931 0.000026054 -0.000022541 0.000009809 0.000010567 0.000009809 -0.000010793 0.000002374 0.000007354 0.000008505 -0.000007168 0.000009557 0.000009453 -0.000017341 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2,.9145,-2.2699;-2.0013,.4964,-2.6088;-1.3662,1.0426,-1.3095;2.6582,-.471,2.211;-1.582,1.2138,.4483;-2.3017,1.7977,.7184;-1.7239,-1.4828,.9802;-1.7389,-.5083,.8516;-.7677,1.5561,.8956;-1.7678,-1.611,1.9358;2.3793,-.1019,1.3642;1.8429,-.8121,.9318;.8627,-.8977,-2.4916;1.6724,-.3851,-2.6062;.1426,-.2283,-2.4312;.8765,-1.9747,.077;.8748,-1.6245,-.8406;-.0407,-1.8421,.3989;.7136,2.0485,1.6277;1.322,1.2721,1.5853;.5645,2.2036,2.5686; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-solo/ CONF137 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:-1.2,.9145,-2.2699;-2.0013,.4964,-2.6088;-1.3662,1.0426,-1.3095;2.6582,-.471,2.211;-1.582,1.2138,.4483;-2.3017,1.7977,.7184;-1.7239,-1.4828,.9802;-1.7389,-.5083,.8516;-.7677,1.5561,.8956;-1.7678,-1.611,1.9358;2.3793,-.1019,1.3642;1.8429,-.8121,.9318;.8627,-.8977,-2.4916;1.6724,-.3851,-2.6062;.1426,-.2283,-2.4312;.8765,-1.9747,.077;.8748,-1.6245,-.8406;-.0407,-1.8421,.3989;.7136,2.0485,1.6277;1.322,1.2721,1.5853;.5645,2.2036,2.5686; Optimization 7H2O-solo/ CONF137 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/CONF137/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 9 11 11 12 13 13 13 16 16 19 19 2 3 15 5 11 6 8 9 8 10 18 19 12 20 16 14 15 17 17 18 20 21 0.9652 0.9831 1.7705 1.7792 0.9649 0.9653 1.7757 0.9901 0.9831 0.9651 1.8166 1.7241 0.9895 1.7477 1.7368 0.9651 0.985 1.804 0.9821 0.9811 0.9874 0.9651 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 8 10 4 4 12 14 14 15 12 12 17 9 9 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 15 15 6 8 9 8 9 9 10 18 18 12 20 20 15 17 17 17 18 18 20 21 21 105.0166 108.5399 107.5391 115.1562 98.1522 112.324 117.1992 106.1217 107.7812 105.1015 99.6928 109.4345 105.4008 111.3801 106.9555 105.0498 108.483 102.8612 102.8359 105.5594 104.8848 106.6518 109.0989 105.2698 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 11 1 13 7 11 1 5 5 11 1 13 7 11 3 8 9 12 15 17 18 20 3 8 9 12 15 17 18 20 5 7 19 16 13 16 16 19 5 7 19 16 13 16 16 19 12 4 10 1 7 5 1 1 12 4 10 1 7 5 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 176.5881 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.9599 177.747 175.9599 177.2043 177.5638 177.3206 175.5636 180.3108 187.1468 175.974 178.4124 178.8086 181.5537 177.4865 181.9561 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 15 15 15 2 2 3 3 3 3 6 6 9 9 3 3 6 6 8 8 8 8 10 10 4 4 20 20 4 4 12 12 14 14 15 15 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 11 11 11 11 13 13 13 13 5 5 5 5 5 5 13 13 13 13 7 7 7 7 7 7 19 19 19 19 19 19 16 16 16 16 16 16 16 16 19 19 19 19 16 16 16 16 6 8 9 6 8 9 14 17 14 17 10 18 10 18 10 18 20 21 20 21 20 21 12 17 12 17 17 18 17 18 9 21 9 21 12 18 12 18 -63.6428 61.8043 174.3596 -178.6374 -53.1902 59.365 150.898 -95.6486 -96.5631 16.8904 175.0436 62.5961 -61.3669 -173.8145 59.4927 -52.9549 -71.5242 175.5886 160.8038 47.9166 33.9489 -78.9383 49.3222 -57.9126 -60.14 -167.3748 -163.9509 86.9096 76.8088 -32.3306 -117.5126 -1.073 -2.4697 113.97 27.6403 137.1206 -82.8196 26.6606 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00044 0.00062 0.00158 0.00166 0.00205 0.00276 0.00295 0.00349 0.00415 0.00444 0.00470 0.00619 0.00683 0.00762 0.00969 0.01008 0.01191 0.01215 0.01291 0.01308 0.01355 0.01403 0.01468 0.01497 0.01631 0.01716 0.01727 0.01770 0.01816 0.01844 0.01925 0.01949 0.01960 0.02069 0.02142 0.04497 0.05380 0.05632 0.06300 0.06544 0.06692 0.06794 0.42048 0.42709 0.43449 0.44478 0.44654 0.45174 0.45928 0.46610 0.52642 0.52646 0.52658 0.52667 0.52685 0.52718 Angle between quadratic step and forces= 60.51 degrees. 1 2 0.00072624 0.00000073 0.00000062 0.00000039 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 1.82403 1.85770 3.34572 3.36229 1.82348 1.82423 3.35560 1.87103 1.85776 1.82375 3.43284 3.25816 1.86984 3.30270 3.28203 1.82381 1.86141 3.40912 1.85584 1.85393 1.86583 1.82382 1.83288 1.89438 1.87691 2.00985 1.71308 1.96042 2.04551 1.85217 1.88114 1.83437 1.73997 1.90999 1.83959 1.94395 1.86673 1.83346 1.89339 1.79527 1.79482 1.84236 1.83058 1.86142 1.90414 1.83730 3.08204 3.07108 3.10227 3.07108 3.09280 3.09907 3.09483 3.06416 3.14702 3.26633 3.07133 3.11388 3.12080 3.16871 3.09772 3.17573 -1.11078 1.07869 3.04315 -3.11781 -0.92834 1.03611 2.63367 -1.66938 -1.68534 0.29479 3.05509 1.09251 -1.07105 -3.03363 1.03834 -0.92424 -1.24833 3.06460 2.80656 0.83630 0.59252 -1.37773 0.86083 -1.01077 -1.04964 -2.92124 -2.86148 1.51686 1.34057 -0.56428 -2.05098 -0.01873 -0.04310 1.98915 0.48242 2.39321 -1.44547 0.46532 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 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 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00071 -0.00039 -0.00000 -0.00002 0.00133 -0.00003 -0.00009 -0.00001 -0.00145 -0.00005 0.00000 -0.00069 -0.00009 -0.00003 0.00002 0.00115 -0.00007 0.00009 0.00002 -0.00002 0.00002 0.00094 0.00079 0.00164 -0.00097 0.00108 -0.00098 0.00004 -0.00092 0.00005 0.00054 0.00127 -0.00006 -0.00066 0.00070 0.00003 -0.00015 -0.00094 -0.00084 -0.00050 0.00001 0.00008 0.00048 0.00009 -0.00036 0.00015 0.00037 -0.00001 0.00055 0.00022 0.00028 -0.00004 -0.00016 0.00016 -0.00042 0.00028 -0.00009 -0.00024 0.00016 -0.00004 0.00178 0.00079 -0.00043 0.00036 -0.00064 -0.00185 0.00094 0.00047 0.00187 0.00140 0.00170 0.00005 0.00250 0.00085 0.00115 -0.00050 0.00133 0.00088 -0.00142 -0.00186 0.00015 -0.00029 -0.00041 0.00060 -0.00110 -0.00009 -0.00030 0.00016 0.00021 0.00067 -0.00023 0.00038 -0.00023 0.00039 -0.00110 -0.00186 -0.00073 -0.00149 -0.00001 -0.00002 -0.00071 -0.00039 -0.00000 -0.00002 0.00133 -0.00003 -0.00009 -0.00001 -0.00145 -0.00005 0.00000 -0.00069 -0.00009 -0.00003 0.00002 0.00115 -0.00007 0.00009 0.00002 -0.00002 0.00002 0.00094 0.00079 0.00164 -0.00097 0.00108 -0.00098 0.00004 -0.00092 0.00005 0.00054 0.00127 -0.00006 -0.00066 0.00070 0.00003 -0.00015 -0.00094 -0.00084 -0.00050 0.00001 0.00008 0.00048 0.00009 -0.00036 0.00015 0.00037 -0.00001 0.00055 0.00022 0.00028 -0.00004 -0.00016 0.00016 -0.00042 0.00028 -0.00009 -0.00024 0.00016 -0.00004 0.00178 0.00079 -0.00043 0.00036 -0.00064 -0.00185 0.00094 0.00047 0.00187 0.00140 0.00170 0.00005 0.00250 0.00085 0.00115 -0.00050 0.00133 0.00088 -0.00142 -0.00186 0.00015 -0.00029 -0.00041 0.00060 -0.00110 -0.00009 -0.00030 0.00016 0.00021 0.00067 -0.00023 0.00038 -0.00023 0.00039 -0.00110 -0.00186 -0.00073 -0.00149 1.82402 1.85768 3.34501 3.36191 1.82347 1.82422 3.35693 1.87099 1.85766 1.82374 3.43139 3.25811 1.86984 3.30201 3.28194 1.82378 1.86143 3.41027 1.85577 1.85402 1.86585 1.82379 1.83290 1.89532 1.87770 2.01150 1.71211 1.96150 2.04453 1.85221 1.88022 1.83442 1.74051 1.91126 1.83953 1.94329 1.86742 1.83350 1.89323 1.79433 1.79398 1.84186 1.83059 1.86150 1.90462 1.83740 3.08169 3.07123 3.10264 3.07107 3.09335 3.09929 3.09511 3.06412 3.14685 3.26648 3.07090 3.11417 3.12071 3.16847 3.09788 3.17569 -1.10900 1.07948 3.04272 -3.11745 -0.92898 1.03426 2.63461 -1.66892 -1.68347 0.29619 3.05679 1.09255 -1.06855 -3.03279 1.03949 -0.92474 -1.24700 3.06548 2.80513 0.83444 0.59267 -1.37803 0.86043 -1.01017 -1.05074 -2.92134 -2.86179 1.51702 1.34078 -0.56360 -2.05121 -0.01834 -0.04333 1.98954 0.48131 2.39134 -1.44620 0.46382 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000006 0.002729 0.000726 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.101405e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 375.8303452644 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) -0.0161079792 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965235 0.000000 0.983052 1.545890 0.000000 6.073224 6.773277 5.557084 0.000000 2.761171 3.167988 1.779249 4.891334 0.000000 3.305145 3.585231 2.357512 5.654709 0.965343 0.000000 4.072494 4.107998 3.427687 4.662757 2.752300 3.341285 0.000000 3.472568 3.612844 2.686056 4.602658 1.775708 2.377408 0.983082 0.000000 3.258661 3.863325 2.341865 4.192430 0.990104 1.563010 3.186969 2.281940 0.000000 4.938466 5.014871 4.211315 4.578757 3.197962 3.658711 0.965087 1.546675 3.480382 0.000000 5.201076 5.944085 4.742102 0.964943 4.273378 5.092873 4.346318 4.169883 3.587780 4.450011 0.000000 4.742565 5.387618 4.331567 1.554768 4.008543 4.902537 3.629649 3.595645 3.524960 3.831911 0.989477 0.000000 2.754613 3.187420 3.182807 5.051809 4.367840 5.251955 4.368827 4.254095 4.489160 5.199060 4.219110 3.562074 0.000000 3.170596 3.777951 3.599022 4.917833 4.741052 5.622414 5.059878 4.858905 4.688827 5.828165 4.042818 3.567832 0.965119 0.000000 1.770480 2.270031 2.269361 5.285581 3.653139 4.472090 4.086039 3.794147 3.883341 4.963083 4.407260 3.813411 0.985017 1.547710 0.000000 4.262268 4.647703 4.007014 3.160657 4.043315 4.974229 2.796345 3.096869 3.979941 3.252611 2.724485 1.736775 2.785291 3.218667 3.143155 0.000000 3.576974 3.987130 3.515122 3.717959 3.969058 4.922657 3.176259 3.307742 3.978538 3.832967 3.072940 2.176853 1.804030 2.299983 2.239614 0.982069 0.000000 4.008178 4.284733 3.605193 3.528123 3.422938 4.296741 1.816579 2.206300 3.510403 2.323360 3.133127 2.212001 3.172301 3.753478 3.263090 0.981058 1.556251 0.000000 4.487705 5.265707 3.736951 3.235708 2.712456 3.159406 4.339456 3.626945 1.724143 4.432189 2.732822 3.153259 5.066724 4.976803 4.688821 4.314801 4.428319 4.149173 0.000000 4.620720 5.407054 3.957154 2.283683 3.119169 3.762849 4.151222 3.616255 2.218821 4.240461 1.747711 2.245484 4.641153 4.520866 4.446855 3.607597 3.804621 3.600298 0.987354 0.000000 5.309100 6.025214 4.485018 3.415350 3.175363 3.435615 4.620528 3.950764 2.234516 4.515676 3.171589 3.661647 5.942447 5.891315 5.575853 4.874747 5.135479 4.630436 0.965122 1.551856 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:2.3757,-.9824,-.9627;3.0974,-1.2097,-.3634;1.5777,-1.4027,-.5715;-3.0177,1.697,-.1778;.0899,-2.0666,.1435;.0624,-3.029,.2139;.1556,-.5215,2.4202;.1046,-1.142,1.6594;-.7199,-1.8047,-.3625;-.6463,-.6845,2.9318;-2.2135,1.4449,-.6476;-1.4734,1.6211,-.0149;1.991,1.7422,-.8346;1.6494,2.0158,-1.6948;2.1338,.7708,-.9133;-.0935,1.879,1.0077;.6558,1.8552,.3733;-.0014,1.0583,1.5373;-2.098,-1.2246,-1.2209;-2.1893,-.2676,-.9959;-2.8909,-1.6458,-.8667; 1.0690694 0.9439128 0.7963404 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= 2.89D-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 -535.359300338306 -535.359300338 1 5.335130122234e+02 -2.017948594375e+03 5.732526636694e+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. 6406 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068063. 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= 2.96D+01 1.44D+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= 1.12D+00 1.34D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.24D-02 1.72D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.70D-05 6.46D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.13D-08 2.03D-05. 32 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 5.77D-11 6.59D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 3.71D-14 2.40D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 350 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 76.021 -0.367 77.305 0.265 -0.809 73.364 70.971 -0.262 71.357 -0.072 -1.084 68.016 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1823.100S Mon Apr 24 18:29:14 2023 -19.13079 -19.12393 -19.12388 -19.12252 -19.12125 -19.12125 -19.11018 -1.02734 -1.01652 -1.01491 -1.01197 -1.00264 -0.99976 -0.98973 -0.54147 -0.53349 -0.53246 -0.52982 -0.52897 -0.52749 -0.52128 -0.43158 -0.42528 -0.41661 -0.39600 -0.39155 -0.38734 -0.37359 -0.33172 -0.32553 -0.32283 -0.32235 -0.32047 -0.31938 -0.31224 0.00539 0.04352 0.04781 0.05669 0.08043 0.08968 0.10580 0.11233 0.11715 0.13020 0.13554 0.14632 0.14943 0.15455 0.16067 0.16669 0.17812 0.17952 0.18662 0.19370 0.21305 0.21445 0.22270 0.23229 0.23531 0.24672 0.25303 0.25704 0.26607 0.27901 0.28115 0.28457 0.29019 0.29712 0.30268 0.30700 0.37721 0.38135 0.39198 0.41685 0.44750 0.46042 0.49311 0.49985 0.51977 0.52430 0.54011 0.55926 0.57285 0.59047 0.59526 0.61069 0.62833 0.63128 0.65152 0.66194 0.93236 0.94131 0.96431 0.97363 0.98495 0.99220 0.99566 1.00891 1.01839 1.03151 1.03448 1.05334 1.06549 1.07229 1.07974 1.09246 1.09515 1.10405 1.11435 1.12385 1.13586 1.20649 1.22614 1.24336 1.26625 1.27374 1.28771 1.29268 1.31249 1.32063 1.32625 1.35059 1.36188 1.37380 1.37897 1.39681 1.41445 1.43205 1.45405 1.45994 1.46400 1.52493 1.57023 1.57915 1.61698 1.62413 1.63429 1.64257 1.65771 1.68565 1.70693 1.72655 1.76253 1.78947 1.81183 1.83841 2.01726 2.02645 2.03039 2.03499 2.04016 2.05194 2.25748 2.28419 2.29294 2.31340 2.32605 2.36137 2.38193 2.42135 2.56754 2.56876 2.58772 2.59340 2.59680 2.61747 2.69793 2.71155 2.71945 2.75589 2.76623 2.78553 2.79769 2.82315 3.06613 3.07187 3.08001 3.09375 3.10634 3.11634 3.11849 3.12279 3.13002 3.14045 3.14522 3.15986 3.16941 3.18524 3.29240 3.29827 3.30502 3.31427 3.32831 3.33702 3.34925 3.67598 3.69048 3.70086 3.71273 3.72950 3.73245 3.74129 3.88541 3.89482 3.90091 3.91429 3.92278 3.93056 3.94524 4.98335 4.99845 5.00450 5.01337 5.01674 5.03055 5.04722 5.36583 5.38495 5.39472 5.39878 5.41422 5.44713 5.47758 5.64546 5.65505 5.66215 5.67005 5.67630 5.68616 5.74782 49.87318 49.87853 49.88234 49.90491 49.91275 49.93750 49.95404 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 -0.735709 0.312371 0.422996 0.320687 -0.755803 0.334735 -0.738563 0.418272 0.435593 0.316603 -0.757872 0.422963 -0.735181 0.309366 0.421064 -0.802823 0.403940 0.402608 -0.750111 0.437806 0.317060 -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 -0.000342 0.014524 -0.003688 -0.014223 -0.004751 0.003725 0.004755 0.00000 -1.77027057e+00 -2.60071352e+00 7.39148493e-01 7.60211837e+01 -3.66716032e-01 7.73052821e+01 2.64652506e-01 -8.09245913e-01 7.33644998e+01 -9.3370 -0.0014 -0.0013 -0.0009 11.4849 13.4803 24.3224 31.6851 42.4024 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 24.1537 30.7156 42.3530 45.0187 55.3702 72.9460 77.4506 174.6640 190.4775 198.2857 215.8241 224.6714 235.7353 238.5710 249.7904 258.7903 260.9370 280.8754 281.5815 288.3317 313.7463 394.1956 419.8362 441.2639 473.0405 501.0238 531.8042 603.2190 640.8467 673.1517 720.2621 750.0771 779.5780 799.6575 818.1858 867.5907 1601.2283 1612.6988 1617.6806 1624.9641 1630.5522 1638.4872 1656.2211 3254.7616 3284.9933 3362.3526 3373.0563 3418.9257 3455.8400 3459.9896 3490.7919 3826.8537 3827.7396 3827.8995 3828.9448 3830.0741 3830.3598 5.2265 5.5047 5.5477 4.8038 5.8695 7.3436 7.1822 5.8043 5.2473 6.0283 5.2110 4.6032 1.1097 1.6388 2.2901 1.1985 2.2929 1.7231 1.7719 1.3916 1.2010 1.0912 1.0501 1.0547 1.0690 1.0766 1.0833 1.0399 1.0345 1.0431 1.0540 1.0452 1.0488 1.0439 1.0317 1.0420 1.0758 1.0756 1.0739 1.0721 1.0707 1.0689 1.0668 1.0665 1.0664 1.0651 1.0660 1.0624 1.0698 1.0547 1.0763 1.0661 1.0667 1.0665 1.0669 1.0672 1.0668 0.0018 0.0031 0.0059 0.0057 0.0106 0.0230 0.0254 0.1043 0.1122 0.1396 0.1430 0.1369 0.0363 0.0550 0.0842 0.0473 0.0920 0.0801 0.0828 0.0682 0.0697 0.0999 0.1091 0.1210 0.1409 0.1592 0.1805 0.2229 0.2503 0.2785 0.3221 0.3465 0.3755 0.3933 0.4069 0.4621 1.6252 1.6482 1.6557 1.6679 1.6772 1.6907 1.7241 6.6565 6.7804 7.0949 7.1455 7.3170 7.5275 7.4395 7.7277 9.1985 9.2080 9.2073 9.2160 9.2238 9.2221 7.0065 3.1515 1.5375 2.6282 3.5775 1.6388 3.7137 1.1040 33.7486 39.4433 79.1811 63.3652 238.8849 160.1893 36.9137 115.9794 103.7600 69.8706 93.9757 205.9533 80.5139 182.2891 58.1601 124.4169 6.8131 381.5814 204.3955 22.3099 4.8845 91.5685 357.1424 331.4666 441.9951 334.9090 100.7374 120.0233 195.3798 211.4542 152.2579 17.3302 62.9007 80.4431 105.2454 367.5854 2982.7387 1822.5641 220.4576 1487.2471 1321.3697 38.9809 889.5393 59.2118 89.6277 176.2537 189.1221 111.9724 119.5665 0.09 -0.10 0.12 0.05 0.00 0.21 0.07 -0.08 0.10 -0.13 -0.14 0.32 0.01 0.00 0.03 -0.06 0.00 0.03 0.01 0.01 0.02 0.00 0.01 0.03 0.08 0.06 -0.04 0.01 0.03 0.03 -0.14 0.06 0.19 -0.10 0.05 0.14 -0.18 -0.12 -0.19 -0.27 -0.26 -0.20 -0.07 -0.11 -0.08 0.01 0.01 0.01 -0.06 -0.04 -0.06 0.01 0.01 0.01 0.21 0.15 -0.19 0.10 0.11 -0.06 0.16 0.04 -0.44 -0.03 0.06 0.32 -0.12 0.10 0.44 -0.08 0.03 0.19 -0.01 0.02 -0.05 -0.16 -0.08 -0.06 -0.17 -0.08 -0.09 0.34 -0.03 -0.12 0.15 -0.04 -0.09 -0.15 -0.05 -0.06 0.49 -0.05 0.12 -0.01 -0.01 -0.04 -0.01 -0.03 -0.03 0.01 0.08 -0.01 0.02 -0.01 -0.05 -0.01 0.07 0.10 -0.01 -0.01 -0.03 -0.02 0.07 -0.04 0.08 -0.01 -0.06 -0.13 -0.01 -0.07 -0.09 -0.01 -0.06 -0.14 0.02 -0.08 0.25 -0.01 0.14 0.15 0.02 0.27 0.18 0.01 0.03 -0.12 0.01 0.25 0.08 0.02 -0.17 0.07 0.02 -0.16 -0.16 -0.02 -0.13 -0.05 -0.01 -0.14 0.03 0.03 -0.07 -0.25 -0.00 -0.26 -0.18 0.02 0.14 -0.09 0.04 0.03 0.13 -0.02 -0.03 0.19 -0.08 -0.07 0.19 -0.01 0.03 0.03 -0.01 -0.14 0.04 -0.03 -0.12 -0.01 -0.02 -0.14 -0.15 0.01 0.17 -0.16 0.01 0.17 -0.07 -0.02 0.32 -0.11 -0.03 -0.09 -0.06 -0.14 -0.18 -0.10 -0.00 -0.04 -0.13 -0.27 0.34 -0.07 0.03 0.06 -0.05 0.04 0.09 0.04 0.12 -0.01 -0.01 0.10 0.02 -0.04 -0.01 -0.01 0.07 0.16 0.04 -0.18 -0.13 0.17 -0.09 -0.07 0.05 0.25 0.01 0.14 0.44 0.16 0.12 0.12 -0.00 0.07 0.01 0.04 -0.12 0.05 0.04 -0.06 0.02 0.08 -0.06 0.04 -0.04 -0.16 -0.04 -0.08 -0.05 0.01 -0.13 -0.33 -0.11 0.12 0.10 -0.12 0.16 0.13 -0.10 0.07 0.07 0.21 -0.13 0.17 -0.07 -0.08 -0.01 -0.01 -0.08 -0.00 -0.21 -0.01 -0.05 -0.18 -0.02 -0.05 -0.07 -0.13 -0.05 -0.35 0.16 -0.21 0.19 -0.16 0.16 0.21 -0.08 0.12 0.01 0.14 -0.19 -0.14 0.06 -0.15 -0.04 0.12 -0.10 0.23 0.10 0.07 0.18 0.10 0.02 0.18 0.05 0.00 -0.02 -0.11 -0.08 0.05 -0.12 0.01 -0.04 -0.09 -0.10 0.07 -0.14 -0.05 0.06 -0.15 -0.04 0.07 -0.16 -0.08 0.03 -0.04 -0.04 0.03 -0.09 -0.12 -0.01 -0.08 -0.00 0.03 0.17 -0.26 0.06 0.13 -0.23 0.01 -0.10 -0.10 0.15 -0.00 -0.14 0.08 -0.08 0.06 0.03 0.08 0.08 -0.14 -0.16 0.18 -0.06 -0.14 0.15 -0.09 -0.15 0.16 -0.06 0.37 0.18 -0.09 0.27 0.15 -0.13 0.32 0.12 -0.02 -0.07 -0.00 0.04 -0.07 0.04 -0.01 -0.05 0.06 0.19 -0.06 -0.02 0.09 -0.05 0.11 0.09 0.11 -0.05 0.08 -0.04 -0.05 -0.06 0.41 -0.08 0.05 0.41 -0.00 0.05 0.02 0.19 -0.02 0.17 0.07 -0.09 0.25 -0.12 0.04 0.01 0.17 0.09 -0.16 0.02 0.07 -0.16 0.04 -0.06 -0.09 -0.02 -0.14 -0.14 -0.01 0.07 -0.07 -0.02 0.04 -0.03 0.08 0.02 -0.08 0.07 0.05 0.02 0.16 -0.24 -0.10 -0.18 -0.18 -0.11 -0.12 -0.16 -0.11 -0.01 -0.19 0.07 0.08 -0.20 0.04 0.09 -0.21 0.08 0.06 0.15 -0.18 0.10 0.00 0.22 -0.08 0.05 0.21 -0.12 -0.01 0.07 -0.17 -0.00 0.06 -0.18 -0.03 0.22 -0.06 -0.01 0.07 -0.17 0.15 -0.14 0.07 0.18 -0.13 0.05 -0.11 -0.14 0.11 -0.02 -0.10 0.09 -0.11 -0.15 0.10 -0.02 -0.17 -0.15 0.01 -0.16 -0.13 -0.00 -0.15 -0.10 0.15 0.09 0.13 0.15 0.11 0.12 0.19 0.08 0.20 -0.21 0.02 0.09 -0.23 -0.01 0.11 -0.25 0.03 0.05 -0.16 -0.10 -0.08 0.08 0.12 -0.15 0.22 0.11 -0.30 0.02 -0.20 0.13 0.06 -0.05 0.01 0.04 0.10 -0.12 -0.02 -0.29 0.03 -0.13 0.00 -0.09 -0.16 0.09 -0.11 0.09 -0.11 -0.07 0.16 -0.13 -0.10 -0.03 -0.15 0.01 0.06 0.24 0.05 0.02 0.14 0.02 -0.00 0.24 0.05 0.10 -0.06 0.06 0.04 -0.06 -0.01 0.17 -0.11 0.16 0.04 -0.19 -0.01 -0.02 -0.17 0.07 -0.02 -0.06 0.01 -0.08 -0.11 -0.15 -0.12 0.17 0.08 -0.21 0.18 0.23 -0.02 -0.06 -0.20 -0.08 -0.03 -0.23 -0.12 0.17 0.05 0.15 -0.25 0.01 -0.01 -0.10 -0.04 -0.10 -0.07 0.05 0.17 0.18 -0.17 -0.00 0.11 -0.12 0.10 0.18 -0.13 -0.15 -0.03 0.22 -0.15 0.08 0.24 -0.13 -0.11 0.11 0.13 0.04 0.11 0.07 0.06 0.07 0.12 0.02 0.05 -0.08 0.08 0.03 -0.03 0.04 -0.05 -0.06 0.07 0.08 -0.07 0.38 -0.04 0.09 0.10 0.09 0.21 0.10 0.23 -0.01 0.09 -0.20 0.01 0.04 -0.17 0.07 -0.07 0.06 0.01 0.07 -0.17 -0.10 0.23 -0.02 -0.11 0.09 0.01 0.04 -0.10 -0.01 -0.13 -0.16 0.04 0.00 -0.12 0.03 0.10 -0.15 0.17 0.06 -0.13 0.14 0.06 -0.22 0.08 -0.02 -0.22 -0.07 -0.12 -0.24 -0.09 -0.03 -0.28 -0.15 -0.09 -0.02 0.04 -0.12 -0.02 0.08 -0.12 -0.04 -0.00 0.01 0.04 -0.07 0.12 -0.10 -0.18 0.24 -0.13 -0.49 -0.02 0.25 0.11 0.04 0.12 0.23 0.12 -0.05 -0.14 0.15 0.04 0.32 0.05 -0.02 0.03 -0.00 -0.06 0.11 0.13 -0.02 -0.12 -0.02 -0.07 -0.07 0.03 -0.04 -0.05 -0.15 -0.12 0.12 -0.12 -0.08 0.17 -0.13 -0.10 0.16 -0.04 0.05 -0.03 0.01 0.05 0.00 0.04 0.05 0.15 -0.00 -0.00 0.00 -0.02 0.01 0.02 -0.01 0.00 -0.01 0.03 0.77 -0.36 0.01 0.00 -0.01 0.02 0.00 0.00 0.01 -0.02 0.01 0.03 0.00 -0.01 -0.02 -0.01 0.03 -0.08 0.07 -0.10 0.00 -0.05 0.04 -0.03 0.01 0.06 0.00 -0.01 -0.01 0.10 0.01 -0.04 -0.00 -0.01 -0.01 -0.02 0.01 -0.01 -0.04 0.02 -0.03 0.01 0.01 -0.01 0.02 0.02 0.02 -0.17 -0.03 0.14 -0.08 -0.15 -0.39 -0.03 -0.13 0.01 -0.09 -0.05 0.11 -0.06 -0.09 -0.01 -0.03 -0.05 0.01 0.02 0.01 -0.06 0.01 0.01 -0.06 0.05 0.02 0.04 0.09 0.06 -0.00 0.01 0.02 -0.05 -0.42 0.60 -0.52 -0.03 0.03 -0.02 -0.03 -0.01 -0.01 -0.05 0.09 0.03 0.04 0.15 0.02 -0.07 0.10 -0.01 0.03 -0.03 0.02 -0.00 0.07 -0.02 0.16 -0.05 -0.02 0.02 -0.03 0.00 0.02 -0.02 -0.03 0.06 -0.03 0.09 0.03 0.16 -0.01 0.14 -0.03 -0.22 0.10 0.06 0.01 -0.09 -0.22 -0.08 -0.03 -0.04 0.03 -0.15 -0.03 0.12 0.04 -0.01 0.00 0.06 0.03 -0.03 -0.02 0.02 0.04 -0.34 0.47 -0.45 -0.04 -0.09 -0.06 -0.09 -0.08 -0.01 0.05 -0.12 -0.04 0.19 -0.20 -0.12 0.07 -0.13 0.06 -0.02 -0.01 0.10 -0.07 0.04 0.04 0.08 -0.04 0.05 -0.02 0.10 0.01 0.01 0.12 -0.01 -0.04 0.14 0.01 0.00 -0.01 -0.03 -0.15 0.52 0.36 -0.02 0.02 -0.05 0.02 -0.08 0.05 0.02 0.00 0.03 0.03 0.01 0.06 0.00 -0.02 -0.01 0.01 -0.02 -0.02 0.02 -0.02 0.02 -0.03 0.00 -0.05 0.04 0.03 0.03 0.02 0.02 0.06 -0.01 -0.04 -0.02 0.60 0.29 -0.15 -0.12 -0.05 -0.20 -0.06 0.01 0.01 -0.10 0.02 -0.05 -0.02 -0.00 -0.01 -0.02 -0.01 -0.02 0.04 -0.01 -0.03 -0.01 0.03 0.05 0.05 0.01 -0.05 -0.17 0.54 0.42 -0.01 0.06 -0.14 -0.08 -0.04 -0.07 -0.10 -0.03 -0.06 -0.07 -0.04 -0.15 -0.02 0.09 0.01 -0.09 0.03 0.07 -0.13 0.00 -0.01 0.15 -0.02 0.24 -0.10 -0.06 -0.08 -0.09 -0.04 -0.11 -0.01 -0.02 0.04 -0.15 0.16 0.15 -0.09 -0.02 -0.15 0.15 -0.03 0.06 0.14 -0.10 0.05 0.07 -0.04 0.06 0.07 0.02 0.08 -0.04 0.01 0.05 -0.06 -0.02 -0.26 -0.05 -0.05 0.00 -0.14 0.27 0.23 -0.06 -0.03 0.00 0.01 -0.21 0.08 0.13 0.01 0.05 0.20 0.02 0.16 0.01 -0.03 -0.03 0.13 0.00 -0.06 0.07 -0.08 0.13 -0.07 -0.08 -0.16 -0.00 -0.05 -0.03 0.03 -0.04 -0.06 0.04 0.01 0.01 -0.49 -0.03 0.21 -0.07 -0.01 -0.03 -0.00 0.02 -0.01 0.06 0.02 0.07 -0.03 0.02 0.00 -0.09 0.08 -0.01 -0.07 0.09 0.01 -0.30 0.15 -0.41 -0.03 -0.03 0.01 0.01 0.09 0.01 0.02 -0.07 0.07 -0.07 0.32 -0.24 0.07 -0.01 0.06 -0.09 -0.01 0.03 -0.02 0.00 -0.04 -0.02 -0.04 -0.00 0.18 0.12 -0.05 0.09 -0.11 0.10 -0.06 -0.09 -0.02 -0.09 -0.02 -0.01 -0.03 0.02 0.02 0.08 0.12 0.01 -0.07 0.02 -0.04 0.08 -0.01 0.02 0.05 -0.03 -0.02 0.05 -0.03 -0.01 -0.05 0.09 -0.08 -0.02 0.09 -0.04 0.35 -0.01 0.70 -0.02 -0.02 0.03 0.08 -0.36 -0.21 -0.02 -0.01 0.06 -0.03 -0.18 0.02 0.05 0.01 0.00 0.19 0.00 -0.09 -0.02 0.02 -0.02 -0.01 -0.02 0.02 0.00 -0.05 0.06 0.12 -0.13 0.15 -0.02 -0.03 -0.04 -0.03 -0.04 -0.04 -0.08 0.03 0.01 0.59 0.12 -0.23 0.03 0.05 0.02 0.07 -0.02 0.04 -0.02 -0.02 -0.06 0.07 -0.05 -0.01 -0.03 0.04 0.02 -0.05 0.04 0.02 -0.23 0.08 -0.38 -0.02 0.01 0.02 0.04 0.03 -0.06 0.05 -0.15 -0.00 0.00 -0.02 0.02 0.03 -0.01 -0.09 -0.50 0.07 0.76 -0.01 0.02 0.04 0.10 0.17 -0.09 -0.00 0.01 -0.02 0.01 -0.22 -0.02 -0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.01 -0.00 0.08 0.06 -0.02 -0.05 0.00 -0.02 0.01 -0.02 0.00 0.01 -0.05 0.00 -0.00 0.02 0.05 0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.02 -0.01 -0.05 0.01 0.00 -0.00 -0.03 -0.07 0.02 -0.03 0.06 -0.04 -0.00 0.02 -0.01 -0.05 -0.01 0.03 0.09 -0.03 -0.20 -0.00 0.04 0.02 0.59 0.17 -0.13 -0.06 0.01 0.05 -0.16 -0.56 -0.40 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.03 0.04 -0.00 0.04 0.01 -0.05 0.01 -0.01 -0.00 0.02 -0.09 0.01 -0.06 0.03 0.07 0.01 -0.00 -0.01 0.02 0.00 -0.02 0.03 0.01 0.06 -0.01 -0.00 0.03 0.30 0.11 -0.30 0.19 -0.11 0.32 0.12 -0.00 0.19 -0.00 0.01 0.00 -0.13 -0.01 -0.22 0.00 -0.00 -0.00 0.03 -0.03 0.02 0.07 0.18 -0.03 -0.02 0.02 -0.03 0.00 0.00 -0.01 0.12 -0.06 -0.13 0.01 -0.03 -0.01 -0.07 0.42 0.17 -0.18 -0.03 -0.35 -0.01 0.01 0.00 0.05 -0.01 0.08 -0.06 0.02 0.02 -0.00 0.00 0.01 -0.17 -0.03 0.06 0.05 -0.18 -0.10 -0.00 -0.00 -0.02 -0.10 0.08 0.13 -0.03 -0.03 -0.11 0.23 0.04 0.36 0.02 -0.01 0.02 -0.23 -0.01 -0.12 -0.00 0.00 -0.00 0.06 -0.05 0.03 0.08 0.22 0.03 -0.00 -0.04 -0.01 -0.00 0.00 -0.03 0.22 -0.14 -0.25 -0.01 0.02 0.00 0.12 -0.33 -0.16 0.07 0.00 0.30 -0.01 0.00 0.02 0.02 0.10 0.05 0.01 -0.03 -0.03 -0.01 0.02 -0.00 -0.30 -0.04 0.11 0.16 -0.34 -0.06 -0.02 -0.03 -0.01 0.22 0.43 -0.14 0.19 -0.15 0.29 -0.20 -0.16 -0.27 0.00 0.01 0.00 -0.18 -0.00 -0.20 -0.01 0.01 0.00 0.09 -0.04 0.03 0.05 0.20 0.01 0.00 -0.08 -0.01 0.02 0.01 0.02 -0.18 0.08 0.23 0.01 0.03 0.01 0.03 -0.30 -0.10 -0.04 -0.01 0.30 0.01 -0.01 -0.01 -0.06 0.05 -0.10 0.08 -0.03 -0.07 -0.01 -0.02 0.01 0.02 -0.01 -0.04 -0.08 0.04 -0.10 -0.01 -0.02 -0.01 0.19 0.29 -0.14 0.13 -0.03 0.28 0.21 0.27 0.25 -0.03 0.01 -0.02 0.36 0.01 0.15 0.00 0.00 0.01 -0.03 0.09 -0.06 -0.09 -0.31 -0.09 -0.01 -0.03 -0.01 -0.03 -0.02 -0.01 0.19 -0.09 -0.25 -0.00 0.01 0.00 0.07 -0.16 -0.09 -0.03 -0.01 0.17 -0.01 -0.01 0.01 0.05 0.07 0.08 0.01 -0.00 0.01 0.01 0.00 -0.00 0.19 0.04 -0.09 -0.07 0.24 0.11 0.00 0.01 0.00 -0.06 -0.09 0.04 -0.02 -0.06 -0.13 0.11 0.23 0.10 0.03 0.00 0.01 -0.36 -0.00 -0.19 -0.00 0.00 -0.01 0.06 -0.13 0.10 0.03 0.32 0.17 0.01 0.02 0.01 -0.02 -0.02 0.01 0.10 -0.04 -0.12 -0.00 -0.00 -0.00 0.00 0.04 0.01 -0.04 -0.01 -0.02 -0.00 0.00 0.01 0.04 0.07 0.05 -0.02 -0.05 -0.07 0.01 -0.05 0.01 0.26 0.07 -0.40 -0.27 0.46 -0.00 0.01 0.01 0.01 -0.00 -0.10 -0.01 0.02 -0.14 -0.14 -0.02 -0.02 -0.02 -0.01 0.01 -0.00 0.11 0.01 0.07 -0.02 0.01 0.01 0.14 -0.10 0.09 -0.06 -0.09 0.01 0.02 -0.12 0.03 0.00 0.00 -0.00 -0.01 0.01 0.02 0.01 -0.02 -0.00 -0.05 0.09 0.06 -0.37 -0.08 0.04 -0.01 -0.01 0.01 -0.01 0.61 -0.01 0.33 -0.24 -0.40 0.00 0.01 -0.00 -0.01 -0.01 0.06 0.04 -0.04 0.02 0.00 0.01 0.00 -0.01 -0.03 0.01 0.01 -0.09 -0.08 0.01 0.03 0.01 0.00 -0.01 0.01 0.02 -0.02 -0.08 -0.01 -0.01 -0.00 -0.16 0.23 -0.19 0.04 0.02 -0.04 0.02 -0.06 0.02 -0.00 0.02 -0.01 -0.04 -0.48 0.17 0.01 -0.00 -0.00 -0.02 0.02 0.02 -0.13 -0.02 0.03 -0.02 -0.01 -0.02 -0.05 0.11 -0.06 0.49 0.32 0.40 0.01 -0.00 0.01 -0.10 0.04 -0.21 -0.01 0.02 -0.00 -0.01 -0.02 -0.02 -0.01 0.03 0.01 -0.12 0.56 0.37 0.02 0.02 0.03 0.01 -0.01 -0.02 -0.07 -0.00 0.10 -0.01 0.01 -0.00 0.09 -0.11 0.09 -0.05 0.02 0.09 0.01 -0.04 0.02 0.00 0.01 -0.00 -0.00 -0.20 0.06 -0.01 -0.02 0.01 -0.07 0.01 0.04 0.44 0.07 -0.18 -0.01 0.01 0.01 -0.14 0.19 -0.16 0.25 -0.07 -0.15 0.00 0.00 0.00 -0.08 0.02 -0.13 0.02 -0.01 0.02 0.00 -0.01 -0.01 -0.04 -0.03 0.03 -0.07 0.27 0.14 -0.06 -0.04 -0.08 0.01 -0.01 0.01 -0.14 -0.02 -0.09 0.00 -0.01 0.01 -0.15 0.26 -0.20 0.16 0.09 -0.17 0.00 -0.04 -0.01 -0.00 -0.01 0.01 -0.01 0.29 -0.07 -0.02 -0.01 -0.00 0.07 -0.00 -0.04 0.08 0.01 -0.02 -0.01 -0.03 -0.02 0.39 0.36 0.44 0.09 0.07 0.11 -0.01 -0.01 -0.00 0.15 -0.04 0.21 -0.05 0.04 -0.04 0.00 -0.00 -0.00 0.02 0.00 -0.02 -0.01 0.09 0.06 -0.07 -0.05 -0.10 0.00 0.00 -0.03 0.10 0.01 0.11 -0.00 0.00 -0.01 0.14 -0.28 0.20 -0.26 -0.04 0.37 -0.00 0.08 0.01 0.01 0.01 0.01 -0.05 -0.13 0.12 -0.01 0.00 -0.01 0.08 -0.02 -0.05 -0.15 -0.02 0.08 -0.00 -0.00 -0.03 0.38 0.06 0.42 -0.15 0.11 0.18 0.01 0.01 -0.00 -0.22 0.05 -0.27 0.09 -0.09 0.05 -0.00 -0.00 0.00 0.02 0.02 -0.01 0.01 -0.02 -0.00 0.03 0.03 0.05 0.01 0.01 -0.01 -0.06 0.01 0.00 -0.01 0.00 -0.02 0.17 -0.30 0.22 -0.15 0.03 0.25 0.01 0.03 0.02 -0.01 0.00 -0.01 0.02 0.05 -0.06 0.00 0.00 0.00 -0.01 -0.00 0.01 0.01 0.00 -0.00 -0.01 -0.01 -0.01 -0.06 -0.04 -0.07 0.30 0.23 0.32 -0.01 -0.00 -0.03 0.35 -0.11 0.58 -0.02 0.06 0.03 -0.03 0.01 0.02 0.04 0.13 -0.02 0.12 -0.50 -0.24 -0.02 -0.01 -0.03 -0.01 0.01 0.01 0.07 0.01 0.00 -0.00 0.00 -0.00 0.08 -0.11 0.09 0.05 -0.06 -0.12 0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 -0.11 0.06 -0.02 -0.01 0.01 0.00 -0.00 0.00 0.67 0.11 -0.23 -0.01 -0.00 -0.01 0.15 0.17 0.18 0.05 -0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.00 0.01 0.04 0.06 -0.03 0.04 -0.14 -0.05 0.00 -0.02 0.01 0.02 -0.01 -0.02 0.05 -0.02 -0.09 0.00 -0.01 0.01 -0.22 0.33 -0.25 -0.36 0.06 0.62 0.01 -0.02 0.02 0.00 -0.01 0.01 0.03 0.34 -0.13 -0.00 -0.00 0.00 -0.02 0.00 0.01 0.17 0.03 -0.06 -0.00 -0.01 0.01 -0.08 0.06 -0.09 0.11 -0.03 -0.04 0.00 0.00 -0.01 -0.09 0.01 -0.08 0.07 -0.06 0.06 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 -0.01 0.00 -0.03 0.01 -0.01 0.00 0.00 0.05 0.01 0.08 -0.01 0.00 -0.01 0.13 -0.21 0.15 0.12 -0.05 -0.23 0.00 0.00 0.01 0.01 -0.02 0.01 0.06 0.61 -0.23 0.00 -0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.02 0.00 -0.10 -0.01 -0.10 0.30 0.18 0.26 0.00 0.00 0.02 -0.22 0.07 -0.37 0.02 -0.05 -0.03 0.00 0.00 -0.01 -0.04 -0.03 0.03 0.04 -0.03 0.05 0.01 0.00 0.02 -0.02 -0.02 -0.01 0.20 -0.00 0.11 -0.04 -0.04 -0.01 0.60 0.24 -0.25 0.08 0.30 0.01 0.15 0.42 0.38 0.00 -0.00 -0.00 -0.02 0.01 0.02 -0.00 -0.00 -0.00 -0.00 0.03 0.01 0.01 -0.00 0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.04 -0.02 0.04 -0.03 0.05 0.01 -0.00 0.01 -0.03 -0.17 -0.12 0.15 0.18 -0.13 0.24 0.05 0.02 0.07 -0.01 -0.00 -0.00 0.07 0.00 0.04 0.01 0.01 0.00 -0.10 -0.04 0.04 0.02 0.09 0.01 -0.03 -0.06 -0.06 0.00 -0.00 -0.01 -0.08 0.04 0.08 -0.01 -0.03 -0.05 -0.04 0.52 0.17 0.23 -0.02 0.63 0.00 -0.00 -0.00 -0.02 0.04 -0.03 -0.05 0.01 0.03 0.00 -0.00 -0.00 -0.05 -0.01 0.03 -0.02 0.05 0.01 0.00 -0.00 0.01 0.04 0.02 -0.03 -0.04 0.02 -0.05 0.30 0.14 0.43 -0.00 -0.00 -0.00 0.04 0.00 0.03 0.00 0.00 0.00 -0.06 -0.03 0.02 0.02 0.06 -0.00 -0.02 -0.03 -0.04 0.01 -0.02 -0.05 -0.47 0.23 0.47 0.00 0.01 0.01 0.01 -0.11 -0.04 -0.04 0.01 -0.14 0.01 -0.01 -0.01 -0.01 0.11 -0.02 -0.09 0.03 0.05 0.02 -0.01 -0.01 -0.24 -0.05 0.10 -0.07 0.19 0.07 0.00 0.02 -0.02 -0.19 -0.16 0.17 0.20 -0.14 0.26 -0.09 -0.06 -0.13 -0.02 -0.02 -0.01 0.28 0.00 0.17 0.01 0.01 0.00 -0.19 -0.08 0.07 0.10 0.40 0.03 -0.05 -0.13 -0.12 -0.00 0.01 0.01 0.14 -0.06 -0.14 0.00 0.01 0.02 0.02 -0.20 -0.07 -0.08 0.01 -0.25 -0.00 0.00 0.00 0.01 -0.06 0.02 0.06 -0.01 -0.03 0.02 -0.02 -0.02 -0.32 -0.07 0.17 -0.11 0.27 0.08 0.00 0.02 -0.03 -0.24 -0.21 0.21 0.26 -0.18 0.34 0.09 0.07 0.13 -0.00 -0.00 -0.00 0.03 0.00 0.01 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.01 0.03 0.02 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.13 0.05 0.14 0.00 0.01 0.02 0.01 -0.16 -0.06 -0.07 0.01 -0.21 0.00 -0.00 -0.00 0.00 0.03 0.00 -0.02 0.01 0.01 -0.04 0.02 0.02 0.49 0.10 -0.23 0.14 -0.38 -0.13 0.00 -0.02 0.02 0.19 0.16 -0.17 -0.21 0.13 -0.27 0.01 0.02 0.02 -0.03 -0.03 -0.01 0.37 -0.00 0.23 0.01 0.01 0.00 -0.17 -0.07 0.06 0.15 0.57 0.03 -0.04 -0.11 -0.10 -0.00 -0.00 -0.00 -0.02 -0.00 0.02 -0.00 -0.00 -0.01 -0.01 0.07 0.02 0.03 -0.01 0.09 0.00 -0.00 -0.00 -0.01 0.03 -0.02 -0.03 0.01 0.02 -0.02 0.01 0.01 0.30 0.05 -0.10 0.06 -0.20 -0.09 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.01 -0.01 0.01 -0.06 -0.03 -0.09 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.01 -0.00 -0.01 0.02 -0.01 -0.00 0.00 0.01 0.10 -0.06 -0.10 0.00 -0.00 0.01 -0.02 -0.03 -0.00 0.01 0.00 -0.07 0.04 -0.04 -0.00 -0.22 0.60 -0.30 -0.56 0.16 0.35 0.00 -0.00 -0.00 -0.02 -0.00 0.01 -0.01 0.02 0.01 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.09 0.04 -0.04 0.04 -0.01 -0.01 -0.03 0.01 -0.02 -0.01 0.05 -0.01 -0.00 -0.00 -0.01 0.00 0.07 0.09 0.54 -0.18 0.34 0.01 0.00 -0.01 0.02 0.01 0.02 -0.41 -0.10 -0.34 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.05 0.00 0.00 -0.01 -0.00 -0.07 -0.00 0.06 -0.01 0.08 -0.06 -0.00 0.03 0.01 0.04 -0.44 -0.10 0.04 0.03 -0.01 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.09 0.05 -0.04 -0.05 0.01 0.01 -0.03 0.01 -0.02 -0.01 0.05 -0.01 -0.00 -0.00 -0.00 0.00 0.05 0.06 0.51 -0.18 0.33 0.00 -0.00 -0.00 -0.03 -0.01 -0.03 0.56 0.13 0.46 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.01 0.00 0.10 0.00 -0.09 0.01 -0.09 0.06 0.00 -0.00 0.00 0.00 0.04 0.01 0.01 0.00 -0.00 -0.01 -0.01 0.01 -0.02 0.01 -0.01 0.18 0.09 -0.08 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.00 0.03 -0.00 -0.00 -0.00 -0.00 0.00 0.03 0.03 0.19 -0.07 0.12 0.00 0.00 -0.00 0.01 0.00 0.01 -0.18 -0.04 -0.14 0.00 -0.02 -0.00 0.01 -0.02 0.03 -0.06 0.38 0.03 0.01 -0.00 -0.01 -0.14 -0.00 0.12 -0.00 0.07 -0.05 0.01 -0.05 -0.01 -0.06 0.78 0.17 -0.04 -0.04 0.01 -0.02 -0.01 0.01 -0.04 0.01 -0.02 0.27 0.14 -0.13 -0.01 -0.00 -0.00 0.01 -0.00 0.01 0.01 -0.01 0.00 0.00 0.01 0.01 -0.01 -0.14 -0.17 -0.15 0.05 -0.10 -0.02 0.00 0.01 -0.01 -0.00 -0.01 0.14 0.03 0.11 0.01 -0.05 -0.01 0.02 -0.04 0.06 -0.12 0.75 0.05 0.01 0.01 -0.01 -0.14 0.00 0.12 0.01 -0.08 0.05 -0.00 0.02 0.01 0.03 -0.36 -0.08 0.02 0.02 -0.01 0.02 0.01 -0.01 0.03 -0.00 0.01 -0.37 -0.19 0.17 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.03 -0.03 0.02 0.45 0.56 -0.07 0.02 -0.04 0.05 -0.00 -0.05 -0.01 -0.00 -0.01 0.11 0.03 0.09 0.00 -0.02 -0.00 0.01 -0.02 0.03 -0.05 0.29 0.02 0.01 -0.02 0.00 -0.16 -0.01 0.14 -0.02 0.27 -0.19 -0.00 0.00 0.00 0.01 -0.07 -0.02 0.00 0.00 -0.00 -0.03 -0.02 0.02 -0.06 0.01 -0.03 0.57 0.29 -0.26 0.00 -0.00 -0.00 0.01 -0.00 0.01 0.01 0.01 0.00 -0.00 -0.02 -0.02 0.01 0.27 0.34 -0.16 0.06 -0.10 0.04 0.00 -0.04 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.00 0.01 0.00 -0.01 0.01 -0.02 0.01 -0.09 -0.00 -0.02 -0.02 0.03 0.34 -0.01 -0.28 -0.03 0.24 -0.16 -0.00 0.00 0.00 0.00 -0.04 -0.01 -0.00 0.00 0.00 0.02 0.01 -0.01 0.02 -0.00 0.01 -0.25 -0.13 0.12 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.07 0.08 0.03 -0.01 0.02 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.15 -0.03 -0.12 0.00 -0.02 -0.00 0.01 -0.02 0.01 -0.06 0.36 0.02 -0.04 0.02 0.02 0.56 0.01 -0.48 0.02 -0.34 0.24 0.00 -0.00 -0.00 -0.00 0.04 0.01 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.02 -0.00 0.01 -0.18 -0.09 0.08 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.02 0.02 -0.01 -0.29 -0.35 0.07 -0.03 0.04 -0.02 0.01 0.02 -0.00 -0.00 -0.00 0.04 0.01 0.04 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.02 0.15 0.01 -0.01 -0.04 0.04 0.25 -0.02 -0.21 -0.06 0.64 -0.43 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.01 0.15 -0.04 0.12 -0.00 0.00 -0.01 0.12 -0.04 -0.07 0.00 -0.04 0.00 0.01 0.62 -0.05 0.02 0.00 -0.02 0.01 0.02 0.01 -0.02 -0.01 -0.01 -0.36 -0.07 0.24 -0.01 0.00 0.00 0.01 0.00 0.01 -0.00 0.00 -0.00 0.03 -0.03 0.08 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.03 0.02 -0.01 0.01 -0.03 -0.01 -0.48 -0.27 0.21 -0.00 0.00 -0.00 0.04 -0.01 0.04 0.00 0.00 -0.00 -0.19 0.06 0.11 0.00 -0.01 0.00 0.00 0.22 -0.02 0.03 0.00 -0.02 0.02 0.03 0.03 -0.02 0.00 -0.01 -0.54 -0.10 0.36 0.01 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.02 -0.02 0.05 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.03 -0.02 0.01 -0.02 0.03 0.01 0.55 0.31 -0.24 -0.03 0.01 -0.02 0.40 -0.12 0.32 0.03 0.02 -0.03 -0.05 0.01 0.03 0.00 -0.01 0.00 0.00 0.08 -0.01 -0.02 -0.00 0.01 -0.01 -0.02 -0.01 -0.01 0.00 -0.00 0.25 0.05 -0.16 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.02 -0.04 0.27 -0.23 0.68 -0.00 -0.04 -0.02 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.01 0.00 0.12 0.06 -0.05 -0.02 0.00 -0.01 0.26 -0.08 0.21 0.00 0.01 -0.01 -0.13 0.04 0.07 0.00 -0.03 0.00 0.01 0.55 -0.05 -0.02 -0.00 0.02 -0.01 -0.03 -0.03 -0.03 -0.00 -0.02 0.38 0.07 -0.25 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 0.03 -0.19 0.16 -0.47 -0.00 0.04 0.02 0.00 0.00 -0.00 -0.01 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.19 0.10 -0.08 -0.04 0.01 -0.02 0.52 -0.15 0.41 0.04 0.03 -0.04 0.39 -0.12 -0.21 -0.00 0.03 -0.00 -0.00 -0.40 0.03 0.01 0.00 -0.01 0.01 0.02 0.02 0.02 0.01 0.01 -0.19 -0.03 0.12 -0.03 0.01 0.01 0.01 0.01 0.02 0.01 -0.01 0.02 -0.11 0.09 -0.27 -0.00 0.03 0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.02 0.01 -0.01 0.02 -0.00 0.01 -0.23 0.07 -0.18 -0.02 -0.01 0.02 0.70 -0.21 -0.39 0.00 -0.02 0.00 0.00 0.28 -0.02 -0.01 -0.00 0.01 -0.00 -0.01 -0.01 -0.02 -0.00 -0.01 0.11 0.02 -0.07 -0.05 0.01 0.02 0.02 0.01 0.04 -0.00 0.00 -0.01 0.04 -0.04 0.11 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.01 0.01 -0.01 0.03 0.01 0.27 0.15 -0.12 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 126.07395 1688.14228 1911.97873 2266.29380 0.99982 -0.00893 -0.01669 0.00841 0.99949 -0.03092 0.01696 0.03077 0.99938 asymmetric 1 0.05131 0.04530 0.03822 1.06907 0.94391 0.79634 446377.2 34.75 44.19 60.94 64.77 79.67 104.95 111.43 251.30 274.05 285.29 310.52 323.25 339.17 343.25 359.39 372.34 375.43 404.12 405.13 414.84 451.41 567.16 604.05 634.88 680.60 720.86 765.15 867.90 922.04 968.52 1036.30 1079.19 1121.64 1150.53 1177.19 1248.27 2303.81 2320.31 2327.48 2337.96 2346.00 2357.42 2382.93 4682.88 4726.37 4837.68 4853.08 4919.07 4972.18 4978.15 5022.47 5505.99 5507.26 5507.49 5509.00 5510.62 5511.03 0.170016 0.188154 0.189098 0.123485 -535.189284 -535.171146 -535.170202 -535.235815 118.068 59.815 138.094 0.000 0.000 0.000 0.889 2.981 40.409 0.889 2.981 30.371 116.291 53.853 67.314 1 0.593 1.985 6.260 2 0.594 1.984 5.783 3 0.595 1.980 5.146 4 0.595 1.979 5.025 5 0.596 1.975 4.616 6 0.599 1.967 4.072 7 0.599 1.964 3.954 8 0.627 1.874 2.385 9 0.634 1.853 2.223 10 0.637 1.842 2.149 11 0.645 1.817 1.994 12 0.649 1.803 1.921 13 0.655 1.786 1.835 14 0.657 1.782 1.814 15 0.663 1.763 1.732 16 0.668 1.748 1.670 17 0.669 1.744 1.655 18 0.681 1.709 1.528 19 0.681 1.708 1.524 20 0.685 1.695 1.484 21 0.702 1.647 1.342 22 0.761 1.483 0.984 23 0.783 1.427 0.893 24 0.801 1.380 0.823 25 0.830 1.310 0.729 26 0.856 1.248 0.656 27 0.887 1.180 0.583 28 0.962 1.025 0.444 0.158760e-56 -56.799260 -130.785129 0.252722e+22 21.402643 49.281407 0.294712e-70 -70.530602 -162.402712 1 0.857455e+01 0.933211 2.148799 2 0.674039e+01 0.828685 1.908118 3 0.488430e+01 0.688802 1.586025 4 0.459404e+01 0.662194 1.524759 5 0.373142e+01 0.571874 1.316789 6 0.282618e+01 0.451200 1.038927 7 0.266006e+01 0.424892 0.978349 8 0.115201e+01 0.061457 0.141511 9 0.105055e+01 0.021415 0.049310 10 0.100625e+01 0.002706 0.006232 11 0.918094e+00 -0.037113 -0.085455 12 0.878673e+00 -0.056173 -0.129343 13 0.833387e+00 -0.079153 -0.182257 14 0.822430e+00 -0.084901 -0.195492 15 0.781418e+00 -0.107116 -0.246644 16 0.750982e+00 -0.124371 -0.286374 17 0.744018e+00 -0.128416 -0.295690 18 0.684192e+00 -0.164822 -0.379517 19 0.682221e+00 -0.166075 -0.382402 20 0.663842e+00 -0.177935 -0.409711 21 0.601377e+00 -0.220853 -0.508534 22 0.454064e+00 -0.342883 -0.789517 23 0.418285e+00 -0.378528 -0.871593 24 0.391369e+00 -0.407414 -0.938105 25 0.355659e+00 -0.448966 -1.033782 26 0.327736e+00 -0.484476 -1.115548 27 0.300223e+00 -0.522556 -1.203230 28 0.246718e+00 -0.607799 -1.399510 0.469139e+08 7.671301 17.663824 1 0.908912e+01 0.958522 2.207078 2 0.725891e+01 0.860871 1.982230 3 0.540982e+01 0.733183 1.688216 4 0.512117e+01 0.709369 1.633382 5 0.426477e+01 0.629896 1.450389 6 0.337007e+01 0.527639 1.214934 7 0.320665e+01 0.506051 1.165225 8 0.175584e+01 0.244485 0.562947 9 0.166346e+01 0.221013 0.508902 10 0.162363e+01 0.210487 0.484664 11 0.154542e+01 0.189046 0.435294 12 0.151097e+01 0.179257 0.412754 13 0.147187e+01 0.167870 0.386535 14 0.146249e+01 0.165094 0.380142 15 0.142769e+01 0.154635 0.356060 16 0.140220e+01 0.146811 0.338046 17 0.139642e+01 0.145015 0.333909 18 0.134742e+01 0.129503 0.298191 19 0.134583e+01 0.128990 0.297010 20 0.133108e+01 0.124203 0.285987 21 0.128208e+01 0.107916 0.248486 22 0.117541e+01 0.070188 0.161614 23 0.115189e+01 0.061411 0.141405 24 0.113496e+01 0.054979 0.126594 25 0.111359e+01 0.046726 0.107590 26 0.109784e+01 0.040538 0.093343 27 0.108321e+01 0.034713 0.079929 28 0.105756e+01 0.024304 0.055961 0.100000e+01 0.000000 0.000000 0.556406e+08 7.745392 17.834424 0.968166e+06 5.985950 13.783159 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4996 -6.6104 1.8787 8.2142 -35.9357 -43.8496 -54.9250 -1.3982 -7.6288 -9.0907 8.9677 1.0538 -10.0216 -1.3982 -7.6288 -9.0907 -49.2872 -66.6108 8.1657 -15.3090 -22.8370 21.3836 -8.8960 4.6664 -3.3622 -7.9602 -608.1890 -608.8492 -470.0083 -64.9445 18.4167 -4.5367 -47.7115 -76.8362 -48.4519 -230.9672 -253.6484 -209.1797 0.4586 -11.3402 30.6304 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3593003 1.679E-9 1.257E-5 0.1700161 0.188154 -535.1711464 -535.1702022 -535.235815 2.7496718,-11.6892404,8.9395687,-4.135569,0.1420434,0.20099 C01 [X(H14O7)] -1.5019739 1.4723062 2.4536296 -0.8272949 0.2322704 0.0106402 0.2226785 -0.9484086 -0.0646325 -0.0094944 -0.0678133 -1.090097 0.2914216 -0.0537578 -0.0034835 -0.0418487 0.4082583 -0.0180043 0.05021 -0.0039778 0.3869497 0.3356489 -0.020313 -0.0183232 -0.0358555 0.4306149 0.1152792 -0.0492595 0.1000116 1.0097284 0.4253321 -0.0245222 -0.0095019 0.0078719 0.3178541 0.0859333 -0.0287467 0.0319342 0.3379604 -1.0515483 -0.1312664 -0.1316907 -0.1519771 -0.9742792 0.062787 -0.1471007 0.0764851 -1.1089413 0.3847276 -0.0089949 -0.012353 0.0424831 0.3310307 -0.055879 0.0212105 -0.0651574 0.3731743 -1.1072499 0.0211259 0.0711695 0.0197834 -1.0660175 0.1443467 0.0845368 0.1145616 -0.6942562 0.4258046 0.0298687 0.0059359 0.0276967 0.9769603 -0.1548047 0.0107657 -0.1775437 0.377993 0.9780305 0.2065349 0.3236945 0.1767572 0.4010285 0.048907 0.302761 0.0494692 0.5300469 0.4290203 0.0077433 0.013458 0.0177789 0.3749778 -0.0713755 0.0081694 -0.011402 0.284008 -1.0955567 0.0321403 -0.0878653 0.0164575 -1.0446777 -0.2870959 -0.0647468 -0.2496966 -0.8518938 0.6573992 0.2857963 0.221472 0.2669404 0.6536383 0.281338 0.2176502 0.3080446 0.5964522 -0.9881161 0.2173889 0.0251866 0.2511311 -0.797354 0.0652696 0.0113556 0.0514976 -1.1199071 0.357259 -0.0172635 0.0022373 -0.0792407 0.2944027 0.025039 0.0111474 0.0146293 0.4279974 0.8246786 -0.3589662 -0.0360066 -0.3205791 0.5680275 0.0474385 -0.0428183 0.0532548 0.4343935 -1.0954134 -0.1421987 0.0744082 -0.1340027 -1.0439906 -0.0533986 0.079402 -0.0614829 -1.2034424 0.3500417 0.0364724 -0.0799806 0.0168641 0.4983339 -0.203242 -0.0227861 -0.1983923 0.9063311 0.8450842 -0.0671947 -0.2070785 -0.0593604 0.4230471 0.0428071 -0.2697857 0.0532834 0.4629169 -1.2000217 0.0503335 -0.0611125 0.0554385 -1.0602687 -0.143667 -0.0789594 -0.1187467 -0.7017751 0.6610151 -0.3230523 -0.0640479 -0.3309654 0.8508265 0.0825783 -0.0841136 0.0967681 0.3602853 0.3997375 0.0278553 -0.0367585 0.0319483 0.4059955 0.0503759 0.0006026 0.0042731 0.2820758 76.9002511|-1.4643907|74.3436795|0.3185074|1.0043602|75.4470351 0.000005512 -0.000021462 0.000002510 -0.000007096 -0.000000403 0.000007028 -0.000007500 -0.000004752 -0.000004947 -0.000001409 0.000005712 -0.000007381 0.000014029 0.000045533 -0.000020587 0.000004856 -0.000005599 0.000005550 0.000017680 0.000014799 0.000012168 0.000004801 -0.000029061 0.000014210 -0.000008565 -0.000009048 0.000001839 -0.000002347 0.000006473 0.000003083 -0.000011256 0.000007008 -0.000008899 0.000009540 0.000000054 -0.000004316 0.000003260 0.000010525 -0.000023813 -0.000014695 -0.000018512 -0.000000711 -0.000011357 -0.000008942 0.000011434 0.000002562 -0.000013248 -0.000001638 -0.000002181 0.000003949 0.000026026 -0.000022563 0.000009812 0.000010577 0.000009813 -0.000010782 0.000002354 0.000007364 0.000008488 -0.000007172 0.000009552 0.000009458 -0.000017314 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2,.9145,-2.2699;-2.0013,.4964,-2.6088;-1.3662,1.0426,-1.3095;2.6582,-.471,2.211;-1.582,1.2138,.4483;-2.3017,1.7977,.7184;-1.7239,-1.4828,.9802;-1.7389,-.5083,.8516;-.7677,1.5561,.8956;-1.7678,-1.611,1.9358;2.3793,-.1019,1.3642;1.8429,-.8121,.9318;.8627,-.8977,-2.4916;1.6724,-.3851,-2.6062;.1426,-.2283,-2.4312;.8765,-1.9747,.077;.8748,-1.6245,-.8406;-.0407,-1.8421,.3989;.7136,2.0485,1.6277;1.322,1.2721,1.5853;.5645,2.2036,2.5686; 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:-1.2,.9145,-2.2699;-2.0013,.4964,-2.6088;-1.3662,1.0426,-1.3095;2.6582,-.471,2.211;-1.582,1.2138,.4483;-2.3017,1.7977,.7184;-1.7239,-1.4828,.9802;-1.7389,-.5083,.8516;-.7677,1.5561,.8956;-1.7678,-1.611,1.9358;2.3793,-.1019,1.3642;1.8429,-.8121,.9318;.8627,-.8977,-2.4916;1.6724,-.3851,-2.6062;.1426,-.2283,-2.4312;.8765,-1.9747,.077;.8748,-1.6245,-.8406;-.0407,-1.8421,.3989;.7136,2.0485,1.6277;1.322,1.2721,1.5853;.5645,2.2036,2.5686; 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/ CONF137 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 35 375.8303452644 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) -0.0161079792 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965235 0.000000 0.983052 1.545890 0.000000 6.073224 6.773277 5.557084 0.000000 2.761171 3.167988 1.779249 4.891334 0.000000 3.305145 3.585231 2.357512 5.654709 0.965343 0.000000 4.072494 4.107998 3.427687 4.662757 2.752300 3.341285 0.000000 3.472568 3.612844 2.686056 4.602658 1.775708 2.377408 0.983082 0.000000 3.258661 3.863325 2.341865 4.192430 0.990104 1.563010 3.186969 2.281940 0.000000 4.938466 5.014871 4.211315 4.578757 3.197962 3.658711 0.965087 1.546675 3.480382 0.000000 5.201076 5.944085 4.742102 0.964943 4.273378 5.092873 4.346318 4.169883 3.587780 4.450011 0.000000 4.742565 5.387618 4.331567 1.554768 4.008543 4.902537 3.629649 3.595645 3.524960 3.831911 0.989477 0.000000 2.754613 3.187420 3.182807 5.051809 4.367840 5.251955 4.368827 4.254095 4.489160 5.199060 4.219110 3.562074 0.000000 3.170596 3.777951 3.599022 4.917833 4.741052 5.622414 5.059878 4.858905 4.688827 5.828165 4.042818 3.567832 0.965119 0.000000 1.770480 2.270031 2.269361 5.285581 3.653139 4.472090 4.086039 3.794147 3.883341 4.963083 4.407260 3.813411 0.985017 1.547710 0.000000 4.262268 4.647703 4.007014 3.160657 4.043315 4.974229 2.796345 3.096869 3.979941 3.252611 2.724485 1.736775 2.785291 3.218667 3.143155 0.000000 3.576974 3.987130 3.515122 3.717959 3.969058 4.922657 3.176259 3.307742 3.978538 3.832967 3.072940 2.176853 1.804030 2.299983 2.239614 0.982069 0.000000 4.008178 4.284733 3.605193 3.528123 3.422938 4.296741 1.816579 2.206300 3.510403 2.323360 3.133127 2.212001 3.172301 3.753478 3.263090 0.981058 1.556251 0.000000 4.487705 5.265707 3.736951 3.235708 2.712456 3.159406 4.339456 3.626945 1.724143 4.432189 2.732822 3.153259 5.066724 4.976803 4.688821 4.314801 4.428319 4.149173 0.000000 4.620720 5.407054 3.957154 2.283683 3.119169 3.762849 4.151222 3.616255 2.218821 4.240461 1.747711 2.245484 4.641153 4.520866 4.446855 3.607597 3.804621 3.600298 0.987354 0.000000 5.309100 6.025214 4.485018 3.415350 3.175363 3.435615 4.620528 3.950764 2.234516 4.515676 3.171589 3.661647 5.942447 5.891315 5.575853 4.874747 5.135479 4.630436 0.965122 1.551856 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:2.3757,-.9824,-.9627;3.0974,-1.2097,-.3634;1.5777,-1.4027,-.5715;-3.0177,1.697,-.1778;.0899,-2.0666,.1435;.0624,-3.029,.2139;.1556,-.5215,2.4202;.1046,-1.142,1.6594;-.7199,-1.8047,-.3625;-.6463,-.6845,2.9318;-2.2135,1.4449,-.6476;-1.4734,1.6211,-.0149;1.991,1.7422,-.8346;1.6494,2.0158,-1.6948;2.1338,.7708,-.9133;-.0935,1.879,1.0077;.6558,1.8552,.3733;-.0014,1.0583,1.5373;-2.098,-1.2246,-1.2209;-2.1893,-.2676,-.9959;-2.8909,-1.6458,-.8667; 1.0690694 0.9439128 0.7963404 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= 2.89D-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 -535.359300338299 -535.359300338 1 5.335130102512e+02 -2.017948593663e+03 5.732526649298e+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. PT46.100S Mon Apr 24 18:29:20 2023 -19.13079 -19.12393 -19.12388 -19.12252 -19.12125 -19.12125 -19.11018 -1.02734 -1.01652 -1.01491 -1.01197 -1.00264 -0.99976 -0.98973 -0.54147 -0.53349 -0.53246 -0.52982 -0.52897 -0.52749 -0.52128 -0.43158 -0.42528 -0.41661 -0.39600 -0.39155 -0.38734 -0.37359 -0.33172 -0.32553 -0.32283 -0.32235 -0.32047 -0.31938 -0.31224 0.00539 0.04352 0.04781 0.05669 0.08043 0.08968 0.10580 0.11233 0.11715 0.13020 0.13554 0.14632 0.14943 0.15455 0.16067 0.16669 0.17812 0.17952 0.18662 0.19370 0.21305 0.21445 0.22270 0.23229 0.23531 0.24672 0.25303 0.25704 0.26607 0.27901 0.28115 0.28457 0.29019 0.29712 0.30268 0.30700 0.37721 0.38135 0.39198 0.41685 0.44750 0.46042 0.49311 0.49985 0.51977 0.52430 0.54011 0.55926 0.57285 0.59047 0.59526 0.61069 0.62833 0.63128 0.65152 0.66194 0.93236 0.94131 0.96431 0.97363 0.98495 0.99220 0.99566 1.00891 1.01839 1.03151 1.03448 1.05334 1.06549 1.07229 1.07974 1.09246 1.09515 1.10405 1.11435 1.12385 1.13586 1.20649 1.22614 1.24336 1.26625 1.27374 1.28771 1.29268 1.31249 1.32063 1.32625 1.35059 1.36188 1.37380 1.37897 1.39681 1.41445 1.43205 1.45405 1.45994 1.46400 1.52493 1.57023 1.57915 1.61698 1.62413 1.63429 1.64257 1.65771 1.68565 1.70693 1.72655 1.76253 1.78947 1.81183 1.83841 2.01726 2.02645 2.03039 2.03499 2.04016 2.05194 2.25748 2.28419 2.29294 2.31340 2.32605 2.36137 2.38193 2.42135 2.56754 2.56876 2.58772 2.59340 2.59680 2.61747 2.69793 2.71155 2.71945 2.75589 2.76623 2.78553 2.79769 2.82315 3.06613 3.07187 3.08001 3.09375 3.10634 3.11634 3.11849 3.12279 3.13002 3.14045 3.14522 3.15986 3.16941 3.18524 3.29240 3.29827 3.30502 3.31427 3.32831 3.33702 3.34925 3.67598 3.69048 3.70086 3.71273 3.72950 3.73245 3.74129 3.88541 3.89482 3.90091 3.91429 3.92278 3.93056 3.94524 4.98335 4.99845 5.00450 5.01337 5.01674 5.03055 5.04722 5.36583 5.38495 5.39472 5.39878 5.41422 5.44713 5.47758 5.64546 5.65505 5.66215 5.67005 5.67630 5.68616 5.74782 49.87318 49.87853 49.88234 49.90491 49.91275 49.93750 49.95404 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 -0.735709 0.312371 0.422996 0.320687 -0.755804 0.334735 -0.738564 0.418272 0.435593 0.316604 -0.757872 0.422963 -0.735181 0.309366 0.421064 -0.802823 0.403940 0.402608 -0.750111 0.437806 0.317060 -0.00000 -4.4996 -6.6104 1.8787 8.2142 -35.9357 -43.8496 -54.9250 -1.3982 -7.6288 -9.0907 8.9677 1.0538 -10.0216 -1.3982 -7.6288 -9.0907 -49.2872 -66.6108 8.1658 -15.3090 -22.8370 21.3836 -8.8961 4.6664 -3.3622 -7.9602 -608.1891 -608.8492 -470.0083 -64.9445 18.4167 -4.5367 -47.7115 -76.8362 -48.4519 -230.9673 -253.6484 -209.1797 0.4586 -11.3402 30.6304 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF137 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3593003 RMSD=2.402e-09 Dipole=-1.5019736,1.4723066,2.4536296 Quadrupole=2.7496697,-11.6892387,8.939569,-4.1355705,0.142042,0.2009898 PG=C01[X(H14O7)] 0 -1.2000104783 0.9145005318 -2.2699177375 0 -2.0012923113 0.4964230889 -2.6087948214 0 -1.3662139139 1.0426452725 -1.3095286551 0 2.6582224864 -0.4709667984 2.2109932076 0 -1.5819909119 1.2138331113 0.448271904 0 -2.301745947 1.797663631 0.7184235553 0 -1.7238636567 -1.4828371837 0.980244919 0 -1.7389467252 -0.5083264394 0.8515949359 0 -0.7677040839 1.5561362495 0.895566348 0 -1.7677858661 -1.6110179265 1.9357728824 0 2.3792991803 -0.1018515881 1.3641929257 0 1.8429446279 -0.8120998631 0.9318313113 0 0.8626898156 -0.8976806161 -2.4916390387 0 1.6723726236 -0.3851048776 -2.6062479571 0 0.1426077685 -0.2282846675 -2.4312210262 0 0.8764746782 -1.97465835 0.0769742293 0 0.8748289467 -1.6245407682 -0.8405628258 0 -0.0407097419 -1.8420664479 0.3989486808 0 0.7135584741 2.0485368218 1.6277368842 0 1.3219626843 1.2720616905 1.5853195511 0 0.56453212 2.203579774 2.5685946362 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:-1.2,.9145,-2.2699;-2.0013,.4964,-2.6088;-1.3662,1.0426,-1.3095;2.6582,-.471,2.211;-1.582,1.2138,.4483;-2.3017,1.7977,.7184;-1.7239,-1.4828,.9802;-1.7389,-.5083,.8516;-.7677,1.5561,.8956;-1.7678,-1.611,1.9358;2.3793,-.1019,1.3642;1.8429,-.8121,.9318;.8627,-.8977,-2.4916;1.6724,-.3851,-2.6062;.1426,-.2283,-2.4312;.8765,-1.9747,.077;.8748,-1.6245,-.8406;-.0407,-1.8421,.3989;.7136,2.0485,1.6277;1.322,1.2721,1.5853;.5645,2.2036,2.5686; 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/ CONF137 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 35 375.8303452644 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) -0.0161079792 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965235 0.000000 0.983052 1.545890 0.000000 6.073224 6.773277 5.557084 0.000000 2.761171 3.167988 1.779249 4.891334 0.000000 3.305145 3.585231 2.357512 5.654709 0.965343 0.000000 4.072494 4.107998 3.427687 4.662757 2.752300 3.341285 0.000000 3.472568 3.612844 2.686056 4.602658 1.775708 2.377408 0.983082 0.000000 3.258661 3.863325 2.341865 4.192430 0.990104 1.563010 3.186969 2.281940 0.000000 4.938466 5.014871 4.211315 4.578757 3.197962 3.658711 0.965087 1.546675 3.480382 0.000000 5.201076 5.944085 4.742102 0.964943 4.273378 5.092873 4.346318 4.169883 3.587780 4.450011 0.000000 4.742565 5.387618 4.331567 1.554768 4.008543 4.902537 3.629649 3.595645 3.524960 3.831911 0.989477 0.000000 2.754613 3.187420 3.182807 5.051809 4.367840 5.251955 4.368827 4.254095 4.489160 5.199060 4.219110 3.562074 0.000000 3.170596 3.777951 3.599022 4.917833 4.741052 5.622414 5.059878 4.858905 4.688827 5.828165 4.042818 3.567832 0.965119 0.000000 1.770480 2.270031 2.269361 5.285581 3.653139 4.472090 4.086039 3.794147 3.883341 4.963083 4.407260 3.813411 0.985017 1.547710 0.000000 4.262268 4.647703 4.007014 3.160657 4.043315 4.974229 2.796345 3.096869 3.979941 3.252611 2.724485 1.736775 2.785291 3.218667 3.143155 0.000000 3.576974 3.987130 3.515122 3.717959 3.969058 4.922657 3.176259 3.307742 3.978538 3.832967 3.072940 2.176853 1.804030 2.299983 2.239614 0.982069 0.000000 4.008178 4.284733 3.605193 3.528123 3.422938 4.296741 1.816579 2.206300 3.510403 2.323360 3.133127 2.212001 3.172301 3.753478 3.263090 0.981058 1.556251 0.000000 4.487705 5.265707 3.736951 3.235708 2.712456 3.159406 4.339456 3.626945 1.724143 4.432189 2.732822 3.153259 5.066724 4.976803 4.688821 4.314801 4.428319 4.149173 0.000000 4.620720 5.407054 3.957154 2.283683 3.119169 3.762849 4.151222 3.616255 2.218821 4.240461 1.747711 2.245484 4.641153 4.520866 4.446855 3.607597 3.804621 3.600298 0.987354 0.000000 5.309100 6.025214 4.485018 3.415350 3.175363 3.435615 4.620528 3.950764 2.234516 4.515676 3.171589 3.661647 5.942447 5.891315 5.575853 4.874747 5.135479 4.630436 0.965122 1.551856 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:2.3757,-.9824,-.9627;3.0974,-1.2097,-.3634;1.5777,-1.4027,-.5715;-3.0177,1.697,-.1778;.0899,-2.0666,.1435;.0624,-3.029,.2139;.1556,-.5215,2.4202;.1046,-1.142,1.6594;-.7199,-1.8047,-.3625;-.6463,-.6845,2.9318;-2.2135,1.4449,-.6476;-1.4734,1.6211,-.0149;1.991,1.7422,-.8346;1.6494,2.0158,-1.6948;2.1338,.7708,-.9133;-.0935,1.879,1.0077;.6558,1.8552,.3733;-.0014,1.0583,1.5373;-2.098,-1.2246,-1.2209;-2.1893,-.2676,-.9959;-2.8909,-1.6458,-.8667; 1.0690694 0.9439128 0.7963404 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= 2.89D-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 -535.359300338298 -535.359300338 1 5.335130102512e+02 -2.017948593663e+03 5.732526649298e+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 7.7654 159.66 0.0161 0.000 35 36 0.69137 -535.073928896 2 Singlet-A 7.9128 156.69 0.0332 0.000 31 36 0.17060 34 36 0.64490 3 Singlet-A 7.9519 155.92 0.0850 0.000 32 36 0.21950 33 36 0.63422 4 Singlet-A 7.9818 155.33 0.0022 0.000 31 36 0.47931 32 36 -0.42851 34 36 -0.18496 5 Singlet-A 8.0102 154.78 0.0343 0.000 31 36 0.43626 32 36 0.47145 33 36 -0.20795 6 Singlet-A 8.0881 153.29 0.1803 0.000 30 36 0.66637 31 37 0.10218 7 Singlet-A 8.2187 150.86 0.1531 0.000 29 36 0.67625 29 38 -0.10334 8 Singlet-A 8.8756 139.69 0.0083 0.000 33 37 -0.16355 34 36 0.11076 34 38 -0.13411 35 37 0.60325 35 38 -0.14819 9 Singlet-A 8.9203 138.99 0.0156 0.000 33 36 0.10789 33 38 -0.14583 34 37 -0.38252 34 40 -0.10291 35 37 0.11019 35 38 0.47215 10 Singlet-A 9.0004 137.75 0.0361 0.000 33 37 0.15687 34 36 -0.10039 34 37 0.43019 34 38 0.13928 35 37 0.21854 35 38 0.39172 11 Singlet-A 9.0249 137.38 0.0171 0.000 32 36 -0.11335 32 39 0.10181 33 37 0.44017 33 38 -0.26721 33 39 0.15814 34 38 0.16833 35 37 0.17752 35 38 -0.22572 35 39 0.13307 12 Singlet-A 9.0607 136.84 0.0364 0.000 30 37 -0.10888 31 36 0.13915 31 37 0.48773 32 37 -0.28569 32 39 -0.10401 33 37 0.12784 33 38 0.15159 13 Singlet-A 9.0759 136.61 0.0250 0.000 28 36 0.11458 30 36 -0.12953 30 37 0.36706 30 39 -0.12654 31 37 0.20001 32 37 0.21789 33 38 -0.14326 34 37 0.11818 34 38 -0.29308 34 39 -0.14549 35 39 0.10575 14 Singlet-A 9.1105 136.09 0.0273 0.000 30 37 -0.26556 31 37 0.10909 32 37 0.16866 32 38 -0.26236 32 39 0.29530 33 36 -0.10191 33 38 0.10601 33 39 0.22105 35 38 0.14083 35 39 0.26153 15 Singlet-A 9.2080 134.65 0.0097 0.000 29 38 -0.13097 30 37 0.16663 31 37 0.17473 31 38 0.24985 32 37 0.28214 33 38 0.15261 34 38 0.40357 35 39 -0.19467 16 Singlet-A 9.2264 134.38 0.0123 0.000 30 37 0.12128 31 38 0.30544 32 37 -0.21372 33 37 -0.19347 35 39 0.48023 17 Singlet-A 9.2457 134.10 0.0228 0.000 31 37 -0.25291 31 38 0.15661 32 38 -0.14327 33 37 0.33120 33 38 0.39703 34 37 -0.11936 34 38 -0.22424 18 Singlet-A 9.2881 133.49 0.0098 0.000 28 36 -0.28906 30 37 -0.19653 30 38 -0.33741 31 37 0.10713 31 38 0.12988 32 37 0.33833 32 38 0.15204 32 39 -0.12565 33 38 -0.13946 19 Singlet-A 9.2943 133.40 0.0119 0.000 30 38 0.13370 31 37 0.11960 31 38 -0.36252 32 37 0.11428 32 38 0.36829 33 37 0.14462 33 38 0.19379 34 37 -0.15245 35 39 0.22944 20 Singlet-A 9.3285 132.91 0.0383 0.000 28 36 0.12144 29 37 -0.14539 29 38 -0.12638 30 37 -0.26266 30 38 0.33054 30 39 0.12004 31 38 0.24602 32 37 0.12833 32 38 0.26440 33 37 0.10889 34 37 0.17372 34 38 -0.16473 PT1578.600S Mon Apr 24 18:32:39 2023 -19.13079 -19.12393 -19.12388 -19.12252 -19.12125 -19.12125 -19.11018 -1.02734 -1.01652 -1.01491 -1.01197 -1.00264 -0.99976 -0.98973 -0.54147 -0.53349 -0.53246 -0.52982 -0.52897 -0.52749 -0.52128 -0.43158 -0.42528 -0.41661 -0.39600 -0.39155 -0.38734 -0.37359 -0.33172 -0.32553 -0.32283 -0.32235 -0.32047 -0.31938 -0.31224 0.00539 0.04352 0.04781 0.05669 0.08043 0.08968 0.10580 0.11233 0.11715 0.13020 0.13554 0.14632 0.14943 0.15455 0.16067 0.16669 0.17812 0.17952 0.18662 0.19370 0.21305 0.21445 0.22270 0.23229 0.23531 0.24672 0.25303 0.25704 0.26607 0.27901 0.28115 0.28457 0.29019 0.29712 0.30268 0.30700 0.37721 0.38135 0.39198 0.41685 0.44750 0.46042 0.49311 0.49985 0.51977 0.52430 0.54011 0.55926 0.57285 0.59047 0.59526 0.61069 0.62833 0.63128 0.65152 0.66194 0.93236 0.94131 0.96431 0.97363 0.98495 0.99220 0.99566 1.00891 1.01839 1.03151 1.03448 1.05334 1.06549 1.07229 1.07974 1.09246 1.09515 1.10405 1.11435 1.12385 1.13586 1.20649 1.22614 1.24336 1.26625 1.27374 1.28771 1.29268 1.31249 1.32063 1.32625 1.35059 1.36188 1.37380 1.37897 1.39681 1.41445 1.43205 1.45405 1.45994 1.46400 1.52493 1.57023 1.57915 1.61698 1.62413 1.63429 1.64257 1.65771 1.68565 1.70693 1.72655 1.76253 1.78947 1.81183 1.83841 2.01726 2.02645 2.03039 2.03499 2.04016 2.05194 2.25748 2.28419 2.29294 2.31340 2.32605 2.36137 2.38193 2.42135 2.56754 2.56876 2.58772 2.59340 2.59680 2.61747 2.69793 2.71155 2.71945 2.75589 2.76623 2.78553 2.79769 2.82315 3.06613 3.07187 3.08001 3.09375 3.10634 3.11634 3.11849 3.12279 3.13002 3.14045 3.14522 3.15986 3.16941 3.18524 3.29240 3.29827 3.30502 3.31427 3.32831 3.33702 3.34925 3.67598 3.69048 3.70086 3.71273 3.72950 3.73245 3.74129 3.88541 3.89482 3.90091 3.91429 3.92278 3.93056 3.94524 4.98335 4.99845 5.00450 5.01337 5.01674 5.03055 5.04722 5.36583 5.38495 5.39472 5.39878 5.41422 5.44713 5.47758 5.64546 5.65505 5.66215 5.67005 5.67630 5.68616 5.74782 49.87318 49.87853 49.88234 49.90491 49.91275 49.93750 49.95404 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 -0.735709 0.312371 0.422996 0.320687 -0.755804 0.334735 -0.738564 0.418272 0.435593 0.316604 -0.757872 0.422963 -0.735181 0.309366 0.421064 -0.802823 0.403940 0.402608 -0.750111 0.437806 0.317060 -0.00000 -4.4996 -6.6104 1.8787 8.2142 -35.9357 -43.8496 -54.9250 -1.3982 -7.6288 -9.0907 8.9677 1.0538 -10.0216 -1.3982 -7.6288 -9.0907 -49.2872 -66.6108 8.1658 -15.3090 -22.8370 21.3836 -8.8961 4.6664 -3.3622 -7.9602 -608.1891 -608.8492 -470.0083 -64.9445 18.4167 -4.5367 -47.7115 -76.8362 -48.4519 -230.9673 -253.6484 -209.1797 0.4586 -11.3402 30.6304 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF137 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3593003 RMSD=2.402e-09 PG=C01 [X(H14O7)] 0 -1.2000104783 0.9145005318 -2.2699177375 0 -2.0012923113 0.4964230889 -2.6087948214 0 -1.3662139139 1.0426452725 -1.3095286551 0 2.6582224864 -0.4709667984 2.2109932076 0 -1.5819909119 1.2138331113 0.448271904 0 -2.301745947 1.797663631 0.7184235553 0 -1.7238636567 -1.4828371837 0.980244919 0 -1.7389467252 -0.5083264394 0.8515949359 0 -0.7677040839 1.5561362495 0.895566348 0 -1.7677858661 -1.6110179265 1.9357728824 0 2.3792991803 -0.1018515881 1.3641929257 0 1.8429446279 -0.8120998631 0.9318313113 0 0.8626898156 -0.8976806161 -2.4916390387 0 1.6723726236 -0.3851048776 -2.6062479571 0 0.1426077685 -0.2282846675 -2.4312210262 0 0.8764746782 -1.97465835 0.0769742293 0 0.8748289467 -1.6245407682 -0.8405628258 0 -0.0407097419 -1.8420664479 0.3989486808 0 0.7135584741 2.0485368218 1.6277368842 0 1.3219626843 1.2720616905 1.5853195511 0 0.56453212 2.203579774 2.5685946362 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:-1.2,.9145,-2.2699;-2.0013,.4964,-2.6088;-1.3662,1.0426,-1.3095;2.6582,-.471,2.211;-1.582,1.2138,.4483;-2.3017,1.7977,.7184;-1.7239,-1.4828,.9802;-1.7389,-.5083,.8516;-.7677,1.5561,.8956;-1.7678,-1.611,1.9358;2.3793,-.1019,1.3642;1.8429,-.8121,.9318;.8627,-.8977,-2.4916;1.6724,-.3851,-2.6062;.1426,-.2283,-2.4312;.8765,-1.9747,.077;.8748,-1.6245,-.8406;-.0407,-1.8421,.3989;.7136,2.0485,1.6277;1.322,1.2721,1.5853;.5645,2.2036,2.5686; 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/ CONF137 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 35 375.8303452644 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) -0.0161079792 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965235 0.000000 0.983052 1.545890 0.000000 6.073224 6.773277 5.557084 0.000000 2.761171 3.167988 1.779249 4.891334 0.000000 3.305145 3.585231 2.357512 5.654709 0.965343 0.000000 4.072494 4.107998 3.427687 4.662757 2.752300 3.341285 0.000000 3.472568 3.612844 2.686056 4.602658 1.775708 2.377408 0.983082 0.000000 3.258661 3.863325 2.341865 4.192430 0.990104 1.563010 3.186969 2.281940 0.000000 4.938466 5.014871 4.211315 4.578757 3.197962 3.658711 0.965087 1.546675 3.480382 0.000000 5.201076 5.944085 4.742102 0.964943 4.273378 5.092873 4.346318 4.169883 3.587780 4.450011 0.000000 4.742565 5.387618 4.331567 1.554768 4.008543 4.902537 3.629649 3.595645 3.524960 3.831911 0.989477 0.000000 2.754613 3.187420 3.182807 5.051809 4.367840 5.251955 4.368827 4.254095 4.489160 5.199060 4.219110 3.562074 0.000000 3.170596 3.777951 3.599022 4.917833 4.741052 5.622414 5.059878 4.858905 4.688827 5.828165 4.042818 3.567832 0.965119 0.000000 1.770480 2.270031 2.269361 5.285581 3.653139 4.472090 4.086039 3.794147 3.883341 4.963083 4.407260 3.813411 0.985017 1.547710 0.000000 4.262268 4.647703 4.007014 3.160657 4.043315 4.974229 2.796345 3.096869 3.979941 3.252611 2.724485 1.736775 2.785291 3.218667 3.143155 0.000000 3.576974 3.987130 3.515122 3.717959 3.969058 4.922657 3.176259 3.307742 3.978538 3.832967 3.072940 2.176853 1.804030 2.299983 2.239614 0.982069 0.000000 4.008178 4.284733 3.605193 3.528123 3.422938 4.296741 1.816579 2.206300 3.510403 2.323360 3.133127 2.212001 3.172301 3.753478 3.263090 0.981058 1.556251 0.000000 4.487705 5.265707 3.736951 3.235708 2.712456 3.159406 4.339456 3.626945 1.724143 4.432189 2.732822 3.153259 5.066724 4.976803 4.688821 4.314801 4.428319 4.149173 0.000000 4.620720 5.407054 3.957154 2.283683 3.119169 3.762849 4.151222 3.616255 2.218821 4.240461 1.747711 2.245484 4.641153 4.520866 4.446855 3.607597 3.804621 3.600298 0.987354 0.000000 5.309100 6.025214 4.485018 3.415350 3.175363 3.435615 4.620528 3.950764 2.234516 4.515676 3.171589 3.661647 5.942447 5.891315 5.575853 4.874747 5.135479 4.630436 0.965122 1.551856 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:2.3757,-.9824,-.9627;3.0974,-1.2097,-.3634;1.5777,-1.4027,-.5715;-3.0177,1.697,-.1778;.0899,-2.0666,.1435;.0624,-3.029,.2139;.1556,-.5215,2.4202;.1046,-1.142,1.6594;-.7199,-1.8047,-.3625;-.6463,-.6845,2.9318;-2.2135,1.4449,-.6476;-1.4734,1.6211,-.0149;1.991,1.7422,-.8346;1.6494,2.0158,-1.6948;2.1338,.7708,-.9133;-.0935,1.879,1.0077;.6558,1.8552,.3733;-.0014,1.0583,1.5373;-2.098,-1.2246,-1.2209;-2.1893,-.2676,-.9959;-2.8909,-1.6458,-.8667; 1.0690694 0.9439128 0.7963404 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= 1.72D-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 -535.364876637403 -535.378157075731 -0.013280438328 -535.378216251430 -0.000059175699 -535.378227990927 -0.000011739497 -535.378234592912 -0.000006601985 -535.378234635459 -0.000000042547 -535.378234647123 -0.000000011664 -535.378234647371 -0.000000000249 -535.378234647 8 5.334681183659e+02 -2.018062712676e+03 5.733927415187e+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. PT510.400S Mon Apr 24 18:33:43 2023 -19.13047 -19.12375 -19.12370 -19.12236 -19.12104 -19.12103 -19.10998 -1.02647 -1.01552 -1.01393 -1.01092 -1.00158 -0.99873 -0.98864 -0.54048 -0.53240 -0.53144 -0.52877 -0.52785 -0.52637 -0.52020 -0.43159 -0.42542 -0.41675 -0.39626 -0.39181 -0.38754 -0.37395 -0.33196 -0.32575 -0.32303 -0.32260 -0.32077 -0.31963 -0.31251 0.00424 0.04203 0.04617 0.05547 0.07848 0.08806 0.10391 0.11100 0.11635 0.12941 0.13408 0.14549 0.14820 0.15360 0.15889 0.16503 0.17570 0.17736 0.18443 0.19225 0.20925 0.21148 0.22063 0.22865 0.23141 0.24282 0.24983 0.25365 0.25846 0.27538 0.27733 0.28073 0.28735 0.29369 0.29915 0.30345 0.36145 0.36707 0.37558 0.40644 0.43255 0.44349 0.47656 0.48053 0.49549 0.50045 0.51272 0.51996 0.53211 0.54293 0.54391 0.55774 0.56395 0.57571 0.60042 0.60428 0.60860 0.61963 0.63272 0.63630 0.64411 0.66360 0.68347 0.69205 0.71493 0.73912 0.75068 0.77319 0.78406 0.79361 0.81313 0.81719 0.83285 0.84031 0.84096 0.85371 0.86318 0.87120 0.87943 0.88211 0.89026 0.90692 0.91340 0.92793 0.93082 0.94604 0.95769 0.96204 0.96703 0.98609 0.99349 1.00269 1.02100 1.03271 1.04374 1.05122 1.05603 1.05741 1.06522 1.06739 1.08804 1.09553 1.09931 1.11073 1.12275 1.13055 1.13373 1.14562 1.15216 1.16520 1.20490 1.21748 1.21859 1.23513 1.24326 1.24696 1.26589 1.29919 1.30284 1.31264 1.32485 1.33749 1.35224 1.36873 1.37417 1.40385 1.43390 1.44683 1.46824 1.48877 1.51414 1.53490 1.54819 1.55611 1.56199 1.58099 1.58997 1.59342 1.60286 1.61359 1.62847 1.66587 1.68728 1.71126 1.74230 1.75773 1.81585 1.84861 1.85536 1.88054 1.91620 2.00954 2.05705 2.17865 2.20440 2.21047 2.22247 2.22936 2.25299 2.28492 2.32206 2.66186 2.68666 2.72309 2.72687 2.73767 2.75639 2.77041 2.78691 2.82165 2.82446 2.87483 2.87987 2.89380 2.93794 3.07505 3.09332 3.10206 3.13739 3.14737 3.15600 3.16302 3.19521 3.20823 3.23830 3.25519 3.26837 3.28452 3.29726 3.31106 3.33677 3.33977 3.35908 3.37118 3.39065 3.40084 3.43009 3.43500 3.44967 3.46281 3.47027 3.47783 3.49816 3.50872 3.53421 3.54031 3.57341 3.57801 3.59593 3.62498 3.78410 3.79018 3.80470 3.84070 3.85578 3.89878 3.96335 4.00882 4.01278 4.02628 4.03891 4.04245 4.07871 4.11906 4.13768 4.14575 4.16546 4.17421 4.21226 4.22081 4.22894 4.30135 4.31961 4.32460 4.34002 4.34134 4.40615 4.41107 4.62109 4.64136 4.64640 4.65123 4.65241 4.66170 4.75220 4.82844 4.83677 4.84434 4.85384 4.88004 4.88308 4.89017 5.02784 5.03355 5.04571 5.05863 5.07367 5.08612 5.12923 5.14239 5.14445 5.14905 5.16204 5.20120 5.21844 5.26138 5.27891 5.28355 5.29235 5.29486 5.31492 5.32293 5.33532 5.36037 5.36928 5.37484 5.38552 5.40079 5.41968 5.43458 5.44080 5.45305 5.45902 5.46217 5.48071 5.48241 5.56774 5.57663 5.57792 5.58085 5.58557 5.59138 5.59963 5.61239 5.63905 5.67354 5.68227 5.69041 5.70381 5.71162 5.75100 5.76980 5.78860 5.80475 5.88364 5.89604 5.92746 5.96924 6.92681 6.93006 6.94040 6.96753 6.98023 6.99522 6.99692 7.00210 7.00855 7.02131 7.05070 7.07394 7.09609 7.14093 14.37236 14.38195 14.38644 14.38949 14.39193 14.39355 14.39628 14.39748 14.40552 14.40639 14.40859 14.41688 14.42277 14.43611 14.43955 14.44681 14.45116 14.45648 14.46386 14.47849 14.49441 14.65934 14.66278 14.66532 14.67253 14.67614 14.68009 14.69864 15.05036 15.05946 15.06114 15.06650 15.06772 15.07139 15.07639 50.00198 50.00801 50.00933 50.01435 50.01795 50.05225 50.07661 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 -0.803632 0.297548 0.498180 0.299334 -0.786172 0.295945 -0.793838 0.491204 0.506971 0.293746 -0.820633 0.513186 -0.789190 0.292861 0.497797 -0.896967 0.456834 0.451846 -0.803955 0.502342 0.296592 -0.00000 -4.2837 -6.3656 1.7554 7.8710 -35.8828 -43.3773 -54.0780 -1.3181 -7.2520 -8.6758 8.5633 1.0687 -9.6320 -1.3181 -7.2520 -8.6758 -47.2314 -64.1930 7.9995 -14.8073 -21.9182 20.7101 -8.6715 4.7671 -3.4414 -7.7701 -608.3861 -604.5198 -463.8128 -63.1948 17.9239 -2.7006 -45.7256 -74.2050 -46.1235 -229.1986 -250.9090 -207.4828 0.6760 -10.6129 29.2905 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF137 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3782346 RMSD=7.766e-09 Dipole=-1.4433845,1.4299233,2.3369486 Quadrupole=2.636965,-11.1544831,8.5175181,-3.9779096,0.1403041,0.2343005 PG=C01 [X(H14O7)] 0 -1.2000104783 0.9145005318 -2.2699177375 0 -2.0012923113 0.4964230889 -2.6087948214 0 -1.3662139139 1.0426452725 -1.3095286551 0 2.6582224864 -0.4709667984 2.2109932076 0 -1.5819909119 1.2138331113 0.448271904 0 -2.301745947 1.797663631 0.7184235553 0 -1.7238636567 -1.4828371837 0.980244919 0 -1.7389467252 -0.5083264394 0.8515949359 0 -0.7677040839 1.5561362495 0.895566348 0 -1.7677858661 -1.6110179265 1.9357728824 0 2.3792991803 -0.1018515881 1.3641929257 0 1.8429446279 -0.8120998631 0.9318313113 0 0.8626898156 -0.8976806161 -2.4916390387 0 1.6723726236 -0.3851048776 -2.6062479571 0 0.1426077685 -0.2282846675 -2.4312210262 0 0.8764746782 -1.97465835 0.0769742293 0 0.8748289467 -1.6245407682 -0.8405628258 0 -0.0407097419 -1.8420664479 0.3989486808 0 0.7135584741 2.0485368218 1.6277368842 0 1.3219626843 1.2720616905 1.5853195511 0 0.56453212 2.203579774 2.5685946362