Gaussian 16 GINC-CIBELES2-052 LAMSABHI Optimization 6Agua-solo CONF26 water EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 18 18 30 30 204 (5D, 7F) 6-311+G(d,p) 48 48 C1[X(H12O6)] C1[X(H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 95.9964 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.9853,-1.3637,1.7849;-1.3214,-.6099,1.2421;-1.4993,-2.1218,1.4907;.9579,1.6423,-.0506;.0096,-.0604,-1.9204;2.0934,-1.4866,1.4738;-1.8243,.6982,.2595;-1.6325,.3497,-.6334;1.5385,.242,-1.0138;2.3833,.2419,-1.4737;-1.0995,1.3374,.4059;1.5758,-.5062,-.3643;-.9045,-.1767,-2.2481;-1.0682,.6116,-2.7744;.4702,2.3045,.4786;.7777,2.1637,1.379;1.485,-1.7343,.771;.5864,-1.6179,1.1643; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212894/Gau-8069.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212894/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/CONF #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 6Agua-solo CONF26 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (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 1 1 1 2 4 4 5 5 6 7 7 8 9 9 11 12 13 15 17 2 3 18 7 9 15 9 13 17 8 11 13 10 12 15 17 14 16 18 0.9878 0.962 1.7088 1.7115 1.7961 0.978 1.803 0.978 0.9621 0.9776 0.9775 1.8477 0.9619 0.9915 1.8451 1.6749 0.9618 0.9618 0.9878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 2 2 8 4 4 4 5 5 10 5 5 8 4 4 11 6 6 12 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 3 18 18 8 11 11 5 10 12 10 12 12 8 14 14 11 16 16 12 18 18 104.5707 103.114 105.2535 101.2023 101.2963 102.9653 97.256 122.7109 104.4293 120.2904 103.5781 106.2623 92.3831 104.1816 100.2313 92.7489 104.3624 103.4204 105.7861 104.7168 103.466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 1 9 9 7 7 9 1 1 9 9 7 7 9 1 2 4 5 8 11 12 18 2 4 5 8 11 12 18 7 15 13 13 15 17 17 7 15 13 13 15 17 17 9 1 1 3 5 7 4 9 1 1 3 5 7 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 176.9956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.5731 170.8161 181.234 169.0361 174.4381 177.6975 180.0037 186.9081 173.5465 192.9317 183.844 179.8333 181.4982 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 3 3 18 18 2 2 3 3 2 2 11 11 2 2 8 8 4 4 10 10 12 12 5 5 10 10 12 12 4 4 5 5 10 10 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 7 7 7 7 17 17 17 17 13 13 13 13 15 15 15 15 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 8 11 8 11 6 12 6 12 5 14 5 14 4 16 4 16 8 14 8 14 8 14 11 16 11 16 11 16 6 18 6 18 6 18 -57.9357 -163.4285 51.459 -54.0338 112.7126 2.423 -138.2459 111.4644 -67.8514 -171.9529 34.6899 -69.4116 69.2512 -35.2592 -33.2027 -137.7131 -35.2051 64.0722 -169.9343 -70.657 70.5261 169.8034 34.0863 136.694 167.1375 -90.2549 -70.8288 31.7788 -61.3537 47.9498 -161.4421 -52.1386 70.3869 179.6903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 210 A 204 A 312 210 296.8053435145 18 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= 204 RedAO= T EigKep= 2.79D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00183 0.00262 0.00382 0.00403 0.00492 0.00660 0.00964 0.01325 0.01424 0.01621 0.01768 0.02033 0.03254 0.03947 0.04085 0.04300 0.04436 0.04817 0.04904 0.05358 0.05532 0.05734 0.05956 0.06301 0.06438 0.06815 0.07004 0.07433 0.07602 0.08164 0.08461 0.08704 0.09549 0.11062 0.12839 0.47110 0.47501 0.48314 0.49050 0.49882 0.50106 0.52180 0.54949 0.55049 0.55095 0.55100 0.57766 -3.79482667e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 1.86658 1.82353 3.31804 3.32316 3.40585 1.85483 3.42158 1.85428 1.82374 1.85154 1.85196 3.50276 1.82372 1.86890 3.50026 3.27872 1.82365 1.82357 1.86469 1.83939 1.83135 1.93627 1.77911 1.75965 1.79980 1.67769 2.12736 1.82649 2.11570 1.82385 1.85602 1.63272 1.83508 1.90769 1.62678 1.83273 1.92946 1.93017 1.83786 1.82265 3.05776 3.01162 2.94671 3.11295 2.93057 3.00788 3.07963 3.19915 3.27084 3.08044 3.37540 3.18836 3.11982 3.17977 -1.18756 -3.02900 0.85887 -0.98257 2.15501 0.12943 -2.16016 2.09744 -1.25258 -3.10085 0.52852 -1.31975 1.19454 -0.65247 -0.60521 -2.45222 -0.56042 1.34683 -2.89835 -0.99110 1.28669 -3.08924 0.59833 2.52652 2.90608 -1.44891 -1.24651 0.68168 -1.16730 0.78866 -2.89042 -0.93446 1.12793 3.08388 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -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 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00003 0.00003 -0.00015 0.00016 0.00098 -0.00001 -0.00180 0.00017 0.00000 -0.00003 0.00015 0.00088 0.00003 0.00024 -0.00197 -0.00226 0.00002 0.00003 0.00003 -0.00002 -0.00090 0.00248 -0.00010 0.00070 0.00055 0.00699 -0.00166 -0.00542 -0.00400 0.00467 -0.00006 -0.00318 -0.00000 -0.00017 -0.00164 0.00007 -0.00367 0.00448 0.00002 -0.00087 0.00063 -0.00338 0.00056 -0.00169 0.00456 0.00050 -0.00062 -0.00028 0.00308 -0.00178 -0.00088 0.00107 -0.00028 -0.00032 0.00706 0.00625 0.00925 0.00844 -0.00695 -0.01131 -0.00640 -0.01076 -0.00207 -0.00094 -0.00125 -0.00012 0.00205 0.00262 0.00147 0.00204 0.00256 0.00106 0.00125 -0.00025 -0.00080 -0.00230 -0.00367 -0.00901 -0.00388 -0.00922 -0.00934 -0.01468 0.01313 0.01438 0.00568 0.00693 0.00757 0.00882 -0.00007 -0.00004 0.00027 0.00006 -0.00122 0.00002 0.00167 -0.00017 -0.00001 0.00004 -0.00016 -0.00123 -0.00004 -0.00023 0.00193 0.00208 -0.00002 -0.00004 -0.00005 0.00006 0.00089 -0.00259 0.00007 -0.00062 -0.00053 -0.00692 0.00166 0.00538 0.00395 -0.00470 0.00009 0.00306 -0.00003 0.00002 0.00178 -0.00008 0.00385 -0.00433 0.00001 0.00074 -0.00074 0.00330 -0.00049 0.00192 -0.00473 -0.00035 0.00060 0.00047 -0.00299 0.00172 0.00068 -0.00076 0.00011 0.00043 -0.00747 -0.00668 -0.00974 -0.00895 0.00782 0.01204 0.00724 0.01147 0.00227 0.00121 0.00156 0.00050 -0.00192 -0.00252 -0.00128 -0.00188 -0.00270 -0.00139 -0.00138 -0.00008 0.00068 0.00198 0.00356 0.00912 0.00377 0.00933 0.00929 0.01485 -0.01361 -0.01478 -0.00623 -0.00740 -0.00798 -0.00916 -0.00004 -0.00001 0.00012 0.00023 -0.00024 0.00001 -0.00013 0.00000 -0.00001 0.00002 -0.00002 -0.00035 -0.00001 0.00001 -0.00005 -0.00018 -0.00000 -0.00001 -0.00002 0.00004 0.00001 -0.00012 -0.00003 0.00007 0.00002 0.00006 -0.00000 -0.00001 -0.00004 -0.00004 0.00003 -0.00011 -0.00003 -0.00015 0.00014 -0.00001 0.00019 0.00014 0.00002 -0.00011 -0.00010 -0.00006 0.00008 0.00024 -0.00017 0.00018 0.00000 0.00020 0.00009 -0.00005 -0.00020 0.00031 -0.00019 0.00010 -0.00042 -0.00043 -0.00049 -0.00051 0.00086 0.00072 0.00084 0.00070 0.00020 0.00027 0.00031 0.00038 0.00013 0.00011 0.00019 0.00016 -0.00013 -0.00033 -0.00013 -0.00033 -0.00013 -0.00033 -0.00011 0.00012 -0.00012 0.00011 -0.00007 0.00016 -0.00048 -0.00040 -0.00056 -0.00048 -0.00042 -0.00034 1.86654 1.82352 3.31816 3.32339 3.40561 1.85484 3.42145 1.85428 1.82373 1.85156 1.85194 3.50241 1.82371 1.86890 3.50021 3.27855 1.82364 1.82356 1.86467 1.83943 1.83136 1.93615 1.77908 1.75973 1.79981 1.67774 2.12736 1.82648 2.11566 1.82381 1.85604 1.63261 1.83506 1.90754 1.62692 1.83272 1.92965 1.93031 1.83788 1.82253 3.05767 3.01155 2.94679 3.11319 2.93040 3.00805 3.07964 3.19935 3.27094 3.08039 3.37520 3.18867 3.11964 3.17988 -1.18797 -3.02943 0.85837 -0.98309 2.15587 0.13015 -2.15932 2.09815 -1.25238 -3.10059 0.52883 -1.31937 1.19467 -0.65236 -0.60503 -2.45205 -0.56055 1.34650 -2.89849 -0.99143 1.28656 -3.08957 0.59822 2.52664 2.90596 -1.44881 -1.24657 0.68184 -1.16778 0.78826 -2.89098 -0.93494 1.12751 3.08354 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000004 0.001258 0.000284 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.701047e-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 1 1 1 2 4 4 5 5 6 7 7 8 9 9 11 12 13 15 17 2 3 18 7 9 15 9 13 17 8 11 13 10 12 15 17 14 16 18 0.9877 0.965 1.7558 1.7585 1.8023 0.9815 1.8106 0.9812 0.9651 0.9798 0.98 1.8536 0.9651 0.989 1.8523 1.735 0.965 0.965 0.9868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 2 2 8 4 4 4 5 5 10 5 5 8 4 4 11 6 6 12 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 3 18 18 8 11 11 5 10 12 10 12 12 8 14 14 11 16 16 12 18 18 105.3893 104.9286 110.9403 101.9357 100.8207 103.1208 96.1244 121.889 104.65 121.2205 104.499 106.3419 93.5482 105.1426 109.3023 93.2075 105.0078 110.5499 110.5903 105.3017 104.4299 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 1 9 9 7 7 9 1 1 9 9 7 7 9 2 4 5 8 11 12 18 2 4 5 8 11 12 7 15 13 13 15 17 17 7 15 13 13 15 17 9 1 1 3 5 7 4 9 1 1 3 5 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 175.1969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.5528 168.8342 178.3589 167.9095 172.3386 176.4501 183.2978 187.4055 176.4962 193.3964 182.6798 178.7528 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 3 3 18 18 2 2 3 3 2 2 11 11 2 2 8 8 4 4 10 10 12 12 5 5 10 10 12 12 4 4 5 5 10 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 7 7 7 7 17 17 17 17 13 13 13 13 15 15 15 15 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 8 11 8 11 6 12 6 12 5 14 5 14 4 16 4 16 8 14 8 14 8 14 11 16 11 16 11 16 6 18 6 18 6 -68.0421 -173.549 49.2095 -56.2974 123.4728 7.4155 -123.768 120.1747 -71.7676 -177.6658 30.2819 -75.6163 68.4418 -37.3835 -34.6762 -140.5016 -32.1097 77.1677 -166.0633 -56.7859 73.7219 -177.0007 34.2815 144.7588 166.506 -83.0167 -71.4197 39.0576 -66.8813 45.1868 -165.6089 -53.5408 64.6254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0146025989 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.9853,-1.3637,1.7849;-1.3214,-.6099,1.2421;-1.4993,-2.1218,1.4907;.9579,1.6423,-.0506;.0096,-.0604,-1.9204;2.0934,-1.4866,1.4738;-1.8243,.6982,.2595;-1.6325,.3497,-.6334;1.5385,.242,-1.0138;2.3833,.2419,-1.4737;-1.0995,1.3374,.406;1.5758,-.5062,-.3643;-.9045,-.1767,-2.2481;-1.0682,.6116,-2.7744;.4702,2.3045,.4786;.7777,2.1638,1.379;1.485,-1.7343,.771;.5864,-1.6179,1.1643; 0.000000 0.987825 0.000000 0.961980 1.542508 0.000000 4.022539 3.455172 4.752004 0.000000 4.051843 3.474829 4.261648 2.700887 0.000000 3.096852 3.533146 3.648444 3.661036 4.230492 0.000000 2.698490 1.711526 3.094139 2.954363 2.948036 4.647201 0.000000 3.033600 2.129557 3.261619 2.953004 2.126229 4.657751 0.977553 0.000000 4.096408 3.740789 4.592190 1.796064 1.803029 3.079657 3.624670 3.195503 0.000000 4.954203 4.671803 5.426742 2.453226 2.434276 3.429229 4.573498 4.104183 0.961898 0.000000 3.034850 2.130788 3.647276 2.129325 2.931879 4.394287 0.977500 1.529671 3.189761 4.106479 0.000000 3.451621 3.314356 3.937943 2.257553 2.252447 2.146515 3.660753 3.331427 0.991546 1.562878 3.339110 0.000000 4.204787 3.541521 4.256269 3.406785 0.977997 4.955407 2.810614 1.847726 2.768936 3.403670 3.061756 3.132035 0.000000 4.969422 4.205657 5.084095 3.547738 1.530522 5.696077 3.127899 2.229470 3.167186 3.706981 3.262245 3.748229 0.961824 0.000000 4.157002 3.505208 4.949300 0.977977 3.400094 4.242383 2.809517 3.078820 2.760939 3.424338 1.845131 3.135830 3.934623 3.976793 0.000000 3.964286 3.481074 4.854150 1.532401 4.052582 3.881366 3.189322 3.626225 3.161945 3.796025 2.270123 3.287113 4.632875 4.802869 0.961844 0.000000 2.695892 3.059734 3.094181 3.514893 3.496044 0.962057 4.138883 4.004265 2.663499 3.122680 4.030913 1.674889 4.153406 4.958993 4.174655 4.008123 0.000000 1.708830 2.159140 2.170361 3.499026 3.503449 1.544051 3.463351 3.468002 3.018302 3.694207 3.485891 2.133422 3.993077 4.818904 3.983662 3.792605 0.987779 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.0922,-1.2703,.0129;1.1409,-1.5296,.072;2.3805,-1.6011,-.8432;-1.1187,.7516,1.3481;-1.2775,.5284,-1.3388;2.3024,1.7742,.5397;-.529,-1.8921,.1685;-.8693,-1.4321,-.6241;-.7076,1.7175,-.1092;-.9308,2.6492,-.1953;-.81,-1.3069,.8993;.2804,1.6618,-.1719;-1.5179,-.2468,-1.8845;-2.4639,-.3493,-1.7445;-1.2858,.0711,2.0304;-.5338,.1408,2.626;1.9329,1.4061,-.2687;2.0209,.4281,-.1623; 1.5488528 1.3507578 1.2040732 -19.12678 -19.12327 -19.12281 -19.12281 -19.12152 -19.11401 -1.02910 -1.01728 -1.01517 -1.01232 -0.99931 -0.99422 -0.54348 -0.53211 -0.53033 -0.52955 -0.52811 -0.52046 -0.43224 -0.42393 -0.40724 -0.39959 -0.39336 -0.37723 -0.32909 -0.32381 -0.32291 -0.32210 -0.32040 -0.31498 0.00892 0.05184 0.05663 0.06006 0.08861 0.10550 0.11676 0.12194 0.12339 0.14751 0.14982 0.15521 0.16929 0.17115 0.17508 0.18325 0.19216 0.20166 0.21595 0.21824 0.23562 0.23884 0.24680 0.25577 0.26050 0.26939 0.28117 0.28226 0.29343 0.30106 0.34240 0.37269 0.40390 0.42033 0.44263 0.46879 0.49197 0.50869 0.52012 0.53190 0.54508 0.56630 0.58921 0.60813 0.62799 0.63767 0.64601 0.65801 0.91076 0.93336 0.95422 0.95668 0.98838 1.00151 1.01153 1.02663 1.03185 1.03739 1.04432 1.06628 1.07445 1.08638 1.09311 1.09993 1.10997 1.13440 1.21053 1.21489 1.24582 1.25128 1.29180 1.30111 1.31544 1.33600 1.35329 1.36473 1.37857 1.40430 1.40917 1.42228 1.44222 1.47284 1.51165 1.54571 1.57107 1.59623 1.61068 1.61883 1.63862 1.68860 1.70012 1.72332 1.73617 1.75930 1.82068 1.83992 2.01568 2.02897 2.03349 2.04048 2.06725 2.25775 2.29629 2.32500 2.32899 2.33618 2.39579 2.46109 2.57275 2.59845 2.61685 2.62585 2.64421 2.67915 2.72188 2.74023 2.76201 2.77024 2.81249 2.84486 3.06714 3.07828 3.08514 3.10036 3.10905 3.11927 3.13336 3.14407 3.15501 3.17783 3.17990 3.19340 3.29685 3.31538 3.32267 3.33314 3.34135 3.37664 3.65552 3.68362 3.71668 3.72767 3.75102 3.77694 3.89526 3.90955 3.91430 3.92678 3.93605 3.95018 4.99106 5.00546 5.01330 5.03305 5.03461 5.04662 5.36893 5.38001 5.40648 5.41099 5.45594 5.50149 5.64951 5.66602 5.67276 5.68657 5.68915 5.74769 49.87561 49.88418 49.89518 49.92177 49.93954 49.97294 1-A. 0.3987 5.0696 1.0685 5.1963 -39.7739 -39.5527 -44.1296 -2.9783 5.9255 6.7575 1.3782 1.5994 -2.9775 -2.9783 5.9255 6.7575 -14.7089 49.9250 24.5797 -0.3889 4.3341 -21.4476 18.1641 -0.0097 -2.9207 15.5382 -529.0315 -430.1571 -379.8817 9.9347 51.3659 -36.6769 21.9617 12.0551 5.0264 -161.8308 -167.3166 -133.1081 43.6614 6.9400 -3.4534 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.9937,-1.3682,1.806;-1.364,-.6429,1.2469;-1.5711,-2.1269,1.6565;.9417,1.652,-.0232;.022,-.0021,-1.9314;2.133,-1.6678,1.4618;-1.861,.7182,.2506;-1.6601,.393,-.6516;1.5607,.2848,-1.0212;2.4103,.3298,-1.4766;-1.133,1.3504,.4264;1.622,-.4762,-.3924;-.8934,-.1698,-2.2425;-1.0529,.4931,-2.9255;.445,2.3174,.5002;.8272,2.275,1.3853;1.4988,-1.7819,.7435;.6113,-1.6639,1.1584; 0.000000 0.987750 0.000000 0.964971 1.553288 0.000000 4.026599 3.492315 4.838938 0.000000 4.106793 3.526102 4.463821 2.687550 0.000000 3.159884 3.650460 3.737501 3.826984 4.329549 0.000000 2.743098 1.758542 3.186751 2.966809 2.970809 4.807560 0.000000 3.096037 2.182923 3.418350 2.957923 2.150284 4.806417 0.979795 0.000000 4.153309 3.815578 4.774287 1.802296 1.810624 3.210202 3.676024 3.243765 0.000000 5.024542 4.754934 5.630553 2.453026 2.453808 3.563928 4.623678 4.153732 0.965071 0.000000 3.051798 2.167947 3.714361 2.144228 2.953412 4.566077 0.980016 1.535050 3.238395 4.149536 0.000000 3.531343 3.410449 4.137433 2.264498 2.270037 2.262618 3.737774 3.405109 0.988978 1.564140 3.405400 0.000000 4.223323 3.552682 4.414989 3.407554 0.981242 5.012540 2.817873 1.853581 2.778622 3.427946 3.080811 3.137475 0.000000 5.084750 4.335497 5.303570 3.707350 1.545588 5.836800 3.285024 2.355761 3.240461 3.757644 3.460729 3.809300 0.965032 0.000000 4.166383 3.548766 5.015289 0.981533 3.386979 4.433498 2.817326 3.075944 2.773211 3.423538 1.852258 3.160005 3.936958 4.160181 0.000000 4.094615 3.651700 5.020129 1.544395 4.102907 4.154141 3.307172 3.725233 3.207790 3.805311 2.370003 3.370536 4.700855 5.029174 0.964991 0.000000 2.740913 3.121887 3.221263 3.562258 3.535992 0.965081 4.216822 4.081054 2.718228 3.196672 4.103444 1.735025 4.151789 5.014744 4.239529 4.161893 0.000000 1.755830 2.225346 2.285868 3.535640 3.557511 1.551672 3.551226 3.559017 3.073965 3.762264 3.558770 2.199376 4.007872 4.909250 4.038779 3.951358 0.986753 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.1106,-1.282,.0146;1.1647,-1.5664,.0057;2.5063,-1.6845,-.768;-1.1321,.6826,1.3706;-1.2977,.5873,-1.3102;2.4234,1.8202,.5279;-.5545,-1.928,.085;-.9017,-1.4317,-.6851;-.7365,1.7416,-.0331;-.9874,2.6732,-.0556;-.8241,-1.3737,.8469;.2503,1.7177,-.0941;-1.479,-.167,-1.9111;-2.4406,-.2073,-1.9821;-1.3196,-.0289,2.0202;-.6539,.081,2.7102;1.9583,1.4438,-.2294;2.0586,.4665,-.1371; 1.5149704 1.3279385 1.1726267 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 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= 204 RedAO= T EigKep= 3.34D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 1.56879367e-01 1.99453485e+00 4.20370655e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.001363650 0.000032590 0.002061223 -0.001078850 0.001598259 -0.000678309 -0.002092158 -0.003115180 -0.000185625 0.001403933 -0.002368947 -0.002389568 0.003307631 0.000270997 0.001531081 0.002744961 0.000074548 0.002353856 -0.002488966 0.000188003 0.001157334 -0.000043253 -0.000855854 -0.002105031 -0.002370163 0.001338333 -0.000596095 0.002708916 0.000207221 -0.001586977 0.001707997 0.002084222 0.000400842 0.000304622 -0.000453859 0.000083076 -0.002117700 -0.002346864 0.000533313 -0.001303639 0.002354469 -0.002895432 -0.002181048 0.002139588 -0.000611463 0.001084355 0.000521977 0.003529367 0.000403583 -0.001544944 -0.001346048 -0.001353870 -0.000124561 0.000744456 0.003529367 0.001713473 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.877916179921 -458.877925347253 -0.000009167332 -458.877925376378 -0.000000029125 -458.877925452808 -0.000000076429 -458.877925454247 -0.000000001439 -458.877925454273 -0.000000000026 -458.877925454301 -0.000000000028 -458.877925454 7 4.572911162690e+02 -1.672553969425e+03 4.627190764572e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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) PT5281.500S Fri Sep 30 02:39:39 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.765947 0.444236 0.316352 0.400221 0.401376 0.312474 -0.761373 0.372011 -0.776822 0.344676 0.378418 0.440838 -0.715179 0.312656 -0.702625 0.307535 -0.738923 0.430077 -0.00000 -19.13004 -19.12396 -19.12321 -19.12298 -19.12233 -19.11353 -1.02696 -1.01526 -1.01315 -1.01016 -1.00000 -0.99299 -0.54451 -0.53294 -0.53068 -0.52897 -0.52838 -0.51803 -0.43020 -0.42320 -0.40439 -0.39801 -0.39138 -0.37509 -0.33079 -0.32410 -0.32331 -0.32229 -0.32020 -0.31451 0.00873 0.05070 0.05620 0.05880 0.08713 0.10446 0.11659 0.12190 0.12277 0.14578 0.14843 0.15677 0.16435 0.16918 0.17138 0.18298 0.18947 0.20319 0.21410 0.21752 0.23281 0.23793 0.24619 0.25474 0.25971 0.27268 0.27814 0.28350 0.28606 0.29314 0.33318 0.35468 0.38017 0.39942 0.44273 0.46188 0.49055 0.50859 0.52038 0.52828 0.54610 0.55967 0.58511 0.60324 0.62216 0.62700 0.63305 0.64902 0.91282 0.93938 0.95900 0.97006 0.99473 1.00453 1.01240 1.02581 1.02869 1.03526 1.04555 1.06288 1.07004 1.08457 1.08630 1.09227 1.10140 1.12424 1.21549 1.23111 1.24479 1.25701 1.27930 1.29916 1.30696 1.32341 1.34375 1.35631 1.36840 1.38498 1.40136 1.40571 1.43195 1.45853 1.49022 1.53808 1.57657 1.59312 1.60562 1.60864 1.63584 1.68360 1.69532 1.71109 1.74061 1.76013 1.80864 1.83970 2.01622 2.02771 2.03208 2.03622 2.05686 2.23897 2.28206 2.30266 2.30953 2.31017 2.37239 2.43241 2.56098 2.56880 2.57715 2.58965 2.59906 2.67400 2.70053 2.71404 2.75441 2.76467 2.77362 2.81803 3.06832 3.07557 3.08155 3.09820 3.09966 3.12095 3.12583 3.13743 3.15189 3.16412 3.17602 3.18374 3.29334 3.30129 3.32065 3.32684 3.33156 3.36682 3.67168 3.68892 3.70798 3.71669 3.73628 3.75199 3.89119 3.90273 3.90980 3.91343 3.92685 3.93376 4.99054 4.99620 5.00278 5.02524 5.02843 5.03638 5.35220 5.37268 5.39489 5.40462 5.44393 5.48658 5.63951 5.65112 5.66151 5.67651 5.68318 5.72370 49.86889 49.87609 49.88565 49.91134 49.93004 49.95585 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.754607 0.424779 0.319925 0.401197 0.402815 0.317164 -0.751102 0.374832 -0.757556 0.344364 0.375423 0.428720 -0.730573 0.320180 -0.711843 0.312122 -0.737215 0.421374 -0.00000 1.87594330e-01 2.08942206e+00 4.48658610e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4768 5.3108 1.1404 5.4527 -37.0629 -38.8511 -41.8918 -4.5310 6.6607 7.3299 2.2057 0.4175 -2.6232 -4.5310 6.6607 7.3299 -5.5788 51.0207 25.4151 2.6711 5.9888 -25.1733 9.8539 0.1940 -0.7492 15.2307 -513.9312 -439.5253 -355.1929 0.3733 61.7318 -44.7504 25.6081 19.8479 9.6362 -154.4180 -156.0873 -136.5302 46.3188 4.0467 -3.9712 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8779255 2.537E-9 1.047E-5 2.8944473,-6.4480354,3.5535881,4.2949245,1.9744269,-3.9023292 C01 [X(H12O6)] 2.1347761 -0.1161747 -0.1772155 -0.000012714 0.000026547 0.000006649 0.000002269 0.000001530 0.000016301 -0.000001955 0.000011475 0.000010196 0.000020454 -0.000010298 -0.000016088 0.000007824 -0.000010186 0.000006178 -0.000007230 -0.000012021 0.000006385 0.000006299 0.000021474 -0.000008133 0.000002887 0.000003373 -0.000013058 0.000000569 -0.000005033 0.000003546 -0.000004935 -0.000013535 -0.000007406 0.000000444 0.000006261 -0.000006995 -0.000016955 -0.000012618 0.000001012 -0.000008123 -0.000020110 0.000004078 -0.000002678 0.000000269 0.000004572 -0.000007514 -0.000006871 -0.000002277 0.000022003 0.000008395 -0.000015992 -0.000002072 0.000011086 0.000010934 0.000001428 0.000000262 0.000000097 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.9937,-1.3682,1.806;-1.364,-.6429,1.2469;-1.5711,-2.1269,1.6565;.9417,1.652,-.0232;.022,-.0021,-1.9314;2.133,-1.6678,1.4618;-1.861,.7182,.2506;-1.6601,.393,-.6516;1.5607,.2848,-1.0212;2.4103,.3298,-1.4766;-1.133,1.3504,.4264;1.622,-.4762,-.3924;-.8934,-.1698,-2.2425;-1.0529,.4931,-2.9255;.445,2.3174,.5002;.8272,2.275,1.3853;1.4988,-1.7819,.7435;.6113,-1.6639,1.1584; Gaussian 16 GINC-CIBELES2-052 LAMSABHI Optimization 6Agua-solo CONF26 water EM64L-G16RevC.01 48 C1[X(H12O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.9937,-1.3682,1.806;-1.364,-.6429,1.2469;-1.5711,-2.1269,1.6565;.9417,1.652,-.0232;.022,-.0021,-1.9314;2.133,-1.6678,1.4618;-1.861,.7182,.2506;-1.6601,.393,-.6516;1.5607,.2848,-1.0212;2.4103,.3298,-1.4766;-1.133,1.3504,.4264;1.622,-.4762,-.3924;-.8934,-.1698,-2.2425;-1.0529,.4931,-2.9255;.445,2.3174,.5002;.8272,2.275,1.3853;1.4988,-1.7819,.7435;.6113,-1.6639,1.1584; Optimization 6Agua-solo CONF26 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/CONF26/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 4 4 5 5 6 7 7 8 9 9 11 12 13 15 17 2 3 18 7 9 15 9 13 17 8 11 13 10 12 15 17 14 16 18 0.9877 0.965 1.7558 1.7585 1.8023 0.9815 1.8106 0.9812 0.9651 0.9798 0.98 1.8536 0.9651 0.989 1.8523 1.735 0.965 0.965 0.9868 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 2 2 8 4 4 4 5 5 10 5 5 8 4 4 11 6 6 12 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 3 18 18 8 11 11 5 10 12 10 12 12 8 14 14 11 16 16 12 18 18 105.3893 104.9286 110.9403 101.9357 100.8207 103.1208 96.1244 121.889 104.65 121.2205 104.499 106.3419 93.5482 105.1426 109.3023 93.2075 105.0078 110.5499 110.5903 105.3017 104.4299 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 1 9 9 7 7 9 1 1 9 9 7 7 9 1 2 4 5 8 11 12 18 2 4 5 8 11 12 18 7 15 13 13 15 17 17 7 15 13 13 15 17 17 9 1 1 3 5 7 4 9 1 1 3 5 7 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 175.1969 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.5528 168.8342 178.3589 167.9095 172.3386 176.4501 183.2978 187.4055 176.4962 193.3964 182.6798 178.7528 182.1876 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 3 3 18 18 2 2 3 3 2 2 11 11 2 2 8 8 4 4 10 10 12 12 5 5 10 10 12 12 4 4 5 5 10 10 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 7 7 7 7 17 17 17 17 13 13 13 13 15 15 15 15 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 8 11 8 11 6 12 6 12 5 14 5 14 4 16 4 16 8 14 8 14 8 14 11 16 11 16 11 16 6 18 6 18 6 18 -68.0421 -173.549 49.2095 -56.2974 123.4728 7.4155 -123.768 120.1747 -71.7676 -177.6658 30.2819 -75.6163 68.4418 -37.3835 -34.6762 -140.5016 -32.1097 77.1677 -166.0633 -56.7859 73.7219 -177.0007 34.2815 144.7588 166.506 -83.0167 -71.4197 39.0576 -66.8813 45.1868 -165.6089 -53.5408 64.6254 176.6935 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00043 0.00061 0.00106 0.00145 0.00172 0.00226 0.00342 0.00379 0.00383 0.00574 0.00594 0.00623 0.00700 0.00916 0.00996 0.01049 0.01101 0.01164 0.01234 0.01284 0.01381 0.01505 0.01583 0.01726 0.01798 0.01820 0.01935 0.01979 0.02056 0.02113 0.04384 0.05390 0.05716 0.06156 0.06392 0.06590 0.42040 0.43103 0.43675 0.43751 0.44877 0.45383 0.46722 0.52648 0.52673 0.52678 0.52701 0.52745 Angle between quadratic step and forces= 56.51 degrees. 1 2 3 0.00119778 0.00000159 0.00000000 0.00000182 0.00000036 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 1.86658 1.82353 3.31804 3.32316 3.40585 1.85483 3.42158 1.85428 1.82374 1.85154 1.85196 3.50276 1.82372 1.86890 3.50026 3.27872 1.82365 1.82357 1.86469 1.83939 1.83135 1.93627 1.77911 1.75965 1.79980 1.67769 2.12736 1.82649 2.11570 1.82385 1.85602 1.63272 1.83508 1.90769 1.62678 1.83273 1.92946 1.93017 1.83786 1.82265 3.05776 3.01162 2.94671 3.11295 2.93057 3.00788 3.07963 3.19915 3.27084 3.08044 3.37540 3.18836 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-0.00073 -0.00041 0.00009 -0.00028 -0.00010 -0.00233 0.00044 0.00004 0.00346 0.00145 0.00006 -0.00017 -0.00017 -0.00023 0.00059 0.00026 -0.00054 0.00000 -0.00004 0.00001 0.00032 -0.00025 -0.00039 -0.00047 -0.00025 0.00021 -0.00002 0.00009 -0.00117 -0.00105 0.00300 0.00138 0.00257 0.00095 0.00064 0.00104 0.00026 0.00066 -0.00018 -0.00072 0.00006 -0.00048 -0.00034 -0.00290 -0.00016 -0.00272 0.00044 -0.00212 0.00019 0.00394 -0.00063 0.00312 0.00055 0.00430 -0.00170 -0.00109 -0.00183 -0.00121 -0.00064 -0.00002 -0.00007 0.00000 0.00038 0.00070 -0.00082 0.00004 -0.00074 0.00006 -0.00001 0.00005 -0.00003 -0.00052 -0.00001 0.00002 -0.00017 -0.00043 0.00001 -0.00001 -0.00003 -0.00001 0.00011 -0.00104 -0.00015 -0.00041 0.00004 0.00005 0.00032 0.00076 -0.00073 -0.00041 0.00009 -0.00028 -0.00010 -0.00233 0.00044 0.00003 0.00346 0.00145 0.00006 -0.00017 -0.00017 -0.00023 0.00059 0.00027 -0.00054 0.00000 -0.00004 0.00001 0.00032 -0.00025 -0.00039 -0.00047 -0.00025 0.00021 -0.00002 0.00009 -0.00117 -0.00105 0.00300 0.00138 0.00257 0.00095 0.00064 0.00104 0.00026 0.00066 -0.00018 -0.00072 0.00006 -0.00048 -0.00034 -0.00290 -0.00016 -0.00272 0.00044 -0.00212 0.00019 0.00394 -0.00063 0.00312 0.00055 0.00430 -0.00170 -0.00109 -0.00183 -0.00121 -0.00064 -0.00002 1.86651 1.82353 3.31842 3.32386 3.40502 1.85487 3.42085 1.85434 1.82373 1.85159 1.85193 3.50224 1.82371 1.86892 3.50009 3.27829 1.82366 1.82356 1.86466 1.83938 1.83146 1.93523 1.77896 1.75925 1.79984 1.67773 2.12768 1.82725 2.11497 1.82344 1.85611 1.63244 1.83498 1.90536 1.62721 1.83276 1.93292 1.93162 1.83792 1.82248 3.05760 3.01139 2.94730 3.11322 2.93004 3.00788 3.07960 3.19916 3.27116 3.08019 3.37501 3.18789 3.11958 3.17998 -1.18758 -3.02891 0.85770 -0.98363 2.15801 0.13080 -2.15758 2.09839 -1.25194 -3.09981 0.52878 -1.31909 1.19436 -0.65319 -0.60515 -2.45269 -0.56076 1.34393 -2.89851 -0.99383 1.28713 -3.09137 0.59852 2.53046 2.90545 -1.44579 -1.24596 0.68599 -1.16900 0.78757 -2.89225 -0.93567 1.12729 3.08386 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000004 0.006244 0.001198 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.118453e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 293.6720107907 18 18 18 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) -0.0141087724 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.987750 0.000000 0.964971 1.553288 0.000000 4.026599 3.492315 4.838938 0.000000 4.106793 3.526102 4.463821 2.687550 0.000000 3.159884 3.650460 3.737501 3.826984 4.329549 0.000000 2.743098 1.758542 3.186751 2.966809 2.970809 4.807560 0.000000 3.096037 2.182923 3.418350 2.957923 2.150284 4.806417 0.979795 0.000000 4.153309 3.815578 4.774287 1.802296 1.810624 3.210202 3.676024 3.243765 0.000000 5.024542 4.754934 5.630553 2.453026 2.453808 3.563928 4.623678 4.153732 0.965071 0.000000 3.051798 2.167947 3.714361 2.144228 2.953412 4.566077 0.980016 1.535050 3.238395 4.149536 0.000000 3.531343 3.410449 4.137433 2.264498 2.270037 2.262618 3.737774 3.405109 0.988978 1.564140 3.405400 0.000000 4.223323 3.552682 4.414989 3.407554 0.981242 5.012540 2.817873 1.853581 2.778622 3.427946 3.080811 3.137475 0.000000 5.084750 4.335497 5.303570 3.707350 1.545588 5.836800 3.285024 2.355761 3.240461 3.757644 3.460729 3.809300 0.965032 0.000000 4.166383 3.548766 5.015289 0.981533 3.386979 4.433498 2.817326 3.075944 2.773211 3.423538 1.852258 3.160005 3.936958 4.160181 0.000000 4.094615 3.651700 5.020129 1.544395 4.102907 4.154141 3.307172 3.725233 3.207790 3.805311 2.370003 3.370536 4.700855 5.029174 0.964991 0.000000 2.740913 3.121887 3.221263 3.562258 3.535992 0.965081 4.216822 4.081054 2.718228 3.196672 4.103444 1.735025 4.151789 5.014744 4.239529 4.161893 0.000000 1.755830 2.225346 2.285868 3.535640 3.557511 1.551672 3.551226 3.559017 3.073965 3.762264 3.558770 2.199376 4.007872 4.909250 4.038779 3.951358 0.986753 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.1106,-1.282,.0146;1.1647,-1.5664,.0057;2.5063,-1.6845,-.768;-1.1321,.6826,1.3706;-1.2977,.5873,-1.3102;2.4234,1.8202,.5279;-.5545,-1.928,.085;-.9017,-1.4317,-.6851;-.7365,1.7416,-.0331;-.9874,2.6732,-.0556;-.8241,-1.3737,.8469;.2503,1.7177,-.0941;-1.479,-.167,-1.9111;-2.4406,-.2073,-1.9821;-1.3196,-.0289,2.0202;-.6539,.081,2.7102;1.9583,1.4438,-.2294;2.0586,.4665,-.1371; 1.5149704 1.3279385 1.1726267 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= 204 RedAO= T EigKep= 3.34D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.877925454309 -458.877925454 1 4.572911192115e+02 -1.672553971920e+03 4.627190760099e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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. 5463 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929626. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.16D-15 1.75D-09 XBig12= 2.49D+01 1.53D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.16D-15 1.75D-09 XBig12= 8.26D-01 1.51D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 8.99D-03 1.15D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 3.23D-05 7.54D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 4.55D-08 2.68D-05. 26 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 4.66D-11 6.56D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 3.50D-14 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 299 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 64.805 -0.341 65.132 0.663 0.286 63.380 60.178 -0.293 60.392 1.134 0.843 59.155 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1389.800S Fri Sep 30 02:42:38 2022 -19.13004 -19.12396 -19.12321 -19.12298 -19.12233 -19.11353 -1.02696 -1.01526 -1.01315 -1.01016 -1.00000 -0.99299 -0.54451 -0.53294 -0.53068 -0.52897 -0.52838 -0.51803 -0.43020 -0.42320 -0.40439 -0.39801 -0.39138 -0.37509 -0.33079 -0.32410 -0.32331 -0.32229 -0.32020 -0.31451 0.00873 0.05070 0.05620 0.05880 0.08713 0.10446 0.11659 0.12190 0.12277 0.14578 0.14843 0.15677 0.16435 0.16918 0.17138 0.18298 0.18947 0.20319 0.21410 0.21752 0.23281 0.23793 0.24619 0.25474 0.25971 0.27268 0.27814 0.28350 0.28606 0.29314 0.33318 0.35468 0.38017 0.39942 0.44273 0.46188 0.49055 0.50859 0.52038 0.52828 0.54610 0.55967 0.58511 0.60324 0.62216 0.62700 0.63305 0.64902 0.91282 0.93938 0.95900 0.97006 0.99473 1.00453 1.01240 1.02581 1.02869 1.03526 1.04555 1.06288 1.07004 1.08457 1.08630 1.09227 1.10140 1.12424 1.21549 1.23111 1.24479 1.25701 1.27930 1.29916 1.30696 1.32341 1.34375 1.35631 1.36840 1.38498 1.40136 1.40571 1.43195 1.45853 1.49022 1.53808 1.57657 1.59312 1.60562 1.60864 1.63584 1.68360 1.69532 1.71109 1.74061 1.76013 1.80864 1.83970 2.01622 2.02771 2.03208 2.03622 2.05686 2.23897 2.28206 2.30266 2.30953 2.31017 2.37239 2.43241 2.56098 2.56880 2.57715 2.58965 2.59906 2.67400 2.70053 2.71404 2.75441 2.76467 2.77362 2.81803 3.06832 3.07557 3.08155 3.09820 3.09966 3.12095 3.12583 3.13743 3.15189 3.16412 3.17602 3.18374 3.29334 3.30129 3.32065 3.32684 3.33156 3.36682 3.67168 3.68892 3.70798 3.71669 3.73628 3.75199 3.89119 3.90273 3.90980 3.91343 3.92685 3.93376 4.99054 4.99620 5.00278 5.02524 5.02843 5.03638 5.35220 5.37268 5.39489 5.40462 5.44393 5.48658 5.63951 5.65112 5.66151 5.67651 5.68318 5.72370 49.86889 49.87609 49.88565 49.91134 49.93004 49.95585 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.754607 0.424779 0.319925 0.401197 0.402815 0.317164 -0.751102 0.374832 -0.757557 0.344364 0.375423 0.428720 -0.730573 0.320180 -0.711843 0.312122 -0.737214 0.421374 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.009903 -0.000847 0.015528 -0.007578 0.001476 0.001323 -0.00000 1.87594497e-01 2.08942244e+00 4.48658537e-01 6.48046524e+01 -3.41100052e-01 6.51322978e+01 6.63152982e-01 2.86168905e-01 6.33797728e+01 -15.5559 -8.1080 -0.0004 0.0005 0.0014 9.0768 38.6116 41.8335 43.3802 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.2322 41.7095 43.2836 60.3891 84.7164 179.3418 190.0252 190.6677 198.4752 219.4558 222.3725 244.0800 248.5056 256.2114 264.4418 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EM64L-G16RevC.01 48 C1[X(H12O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.9937,-1.3682,1.806;-1.364,-.6429,1.2469;-1.5711,-2.1269,1.6565;.9417,1.652,-.0232;.022,-.0021,-1.9314;2.133,-1.6678,1.4618;-1.861,.7182,.2506;-1.6601,.393,-.6516;1.5607,.2848,-1.0212;2.4103,.3298,-1.4766;-1.133,1.3504,.4264;1.622,-.4762,-.3924;-.8934,-.1698,-2.2425;-1.0529,.4931,-2.9255;.445,2.3174,.5002;.8272,2.275,1.3853;1.4988,-1.7819,.7435;.6113,-1.6639,1.1584; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #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 6Agua-solo CONF26 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 293.6720107907 18 18 18 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) -0.0141087724 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987750 0.000000 0.964971 1.553288 0.000000 4.026599 3.492315 4.838938 0.000000 4.106793 3.526102 4.463821 2.687550 0.000000 3.159884 3.650460 3.737501 3.826984 4.329549 0.000000 2.743098 1.758542 3.186751 2.966809 2.970809 4.807560 0.000000 3.096037 2.182923 3.418350 2.957923 2.150284 4.806417 0.979795 0.000000 4.153309 3.815578 4.774287 1.802296 1.810624 3.210202 3.676024 3.243765 0.000000 5.024542 4.754934 5.630553 2.453026 2.453808 3.563928 4.623678 4.153732 0.965071 0.000000 3.051798 2.167947 3.714361 2.144228 2.953412 4.566077 0.980016 1.535050 3.238395 4.149536 0.000000 3.531343 3.410449 4.137433 2.264498 2.270037 2.262618 3.737774 3.405109 0.988978 1.564140 3.405400 0.000000 4.223323 3.552682 4.414989 3.407554 0.981242 5.012540 2.817873 1.853581 2.778622 3.427946 3.080811 3.137475 0.000000 5.084750 4.335497 5.303570 3.707350 1.545588 5.836800 3.285024 2.355761 3.240461 3.757644 3.460729 3.809300 0.965032 0.000000 4.166383 3.548766 5.015289 0.981533 3.386979 4.433498 2.817326 3.075944 2.773211 3.423538 1.852258 3.160005 3.936958 4.160181 0.000000 4.094615 3.651700 5.020129 1.544395 4.102907 4.154141 3.307172 3.725233 3.207790 3.805311 2.370003 3.370536 4.700855 5.029174 0.964991 0.000000 2.740913 3.121887 3.221263 3.562258 3.535992 0.965081 4.216822 4.081054 2.718228 3.196672 4.103444 1.735025 4.151789 5.014744 4.239529 4.161893 0.000000 1.755830 2.225346 2.285868 3.535640 3.557511 1.551672 3.551226 3.559017 3.073965 3.762264 3.558770 2.199376 4.007872 4.909250 4.038779 3.951358 0.986753 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.1106,-1.282,.0146;1.1647,-1.5664,.0057;2.5063,-1.6845,-.768;-1.1321,.6826,1.3706;-1.2977,.5873,-1.3102;2.4234,1.8202,.5279;-.5545,-1.928,.085;-.9017,-1.4317,-.6851;-.7365,1.7416,-.0331;-.9874,2.6732,-.0556;-.8241,-1.3737,.8469;.2503,1.7177,-.0941;-1.479,-.167,-1.9111;-2.4406,-.2073,-1.9821;-1.3196,-.0289,2.0202;-.6539,.081,2.7102;1.9583,1.4438,-.2294;2.0586,.4665,-.1371; 1.5149704 1.3279385 1.1726267 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= 204 RedAO= T EigKep= 3.34D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.877925454304 -458.877925454 1 4.572911150461e+02 -1.672553971017e+03 4.627190792716e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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. PT50.500S Fri Sep 30 02:42:45 2022 -19.13004 -19.12396 -19.12321 -19.12298 -19.12233 -19.11353 -1.02696 -1.01526 -1.01315 -1.01016 -1.00000 -0.99299 -0.54451 -0.53294 -0.53068 -0.52897 -0.52838 -0.51803 -0.43020 -0.42320 -0.40439 -0.39801 -0.39138 -0.37509 -0.33079 -0.32410 -0.32331 -0.32229 -0.32020 -0.31451 0.00873 0.05070 0.05620 0.05880 0.08713 0.10446 0.11659 0.12190 0.12277 0.14578 0.14843 0.15677 0.16435 0.16918 0.17138 0.18298 0.18947 0.20319 0.21410 0.21752 0.23281 0.23793 0.24619 0.25474 0.25971 0.27268 0.27814 0.28350 0.28606 0.29314 0.33318 0.35468 0.38017 0.39942 0.44273 0.46188 0.49055 0.50859 0.52038 0.52828 0.54610 0.55967 0.58511 0.60324 0.62216 0.62700 0.63305 0.64902 0.91282 0.93938 0.95900 0.97006 0.99473 1.00453 1.01240 1.02581 1.02869 1.03526 1.04555 1.06288 1.07004 1.08457 1.08630 1.09227 1.10140 1.12424 1.21549 1.23111 1.24479 1.25701 1.27930 1.29916 1.30696 1.32341 1.34375 1.35631 1.36840 1.38498 1.40136 1.40571 1.43195 1.45853 1.49022 1.53808 1.57657 1.59312 1.60562 1.60864 1.63584 1.68360 1.69532 1.71109 1.74061 1.76013 1.80864 1.83970 2.01622 2.02771 2.03208 2.03622 2.05686 2.23897 2.28206 2.30266 2.30953 2.31017 2.37239 2.43241 2.56098 2.56880 2.57715 2.58965 2.59906 2.67400 2.70053 2.71404 2.75441 2.76467 2.77362 2.81803 3.06832 3.07557 3.08155 3.09820 3.09966 3.12095 3.12583 3.13744 3.15189 3.16412 3.17602 3.18374 3.29334 3.30129 3.32065 3.32684 3.33156 3.36682 3.67168 3.68892 3.70798 3.71669 3.73628 3.75199 3.89119 3.90273 3.90980 3.91343 3.92685 3.93376 4.99054 4.99620 5.00278 5.02524 5.02843 5.03638 5.35220 5.37268 5.39489 5.40462 5.44393 5.48658 5.63951 5.65112 5.66151 5.67651 5.68318 5.72370 49.86889 49.87609 49.88565 49.91134 49.93004 49.95585 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.754608 0.424779 0.319925 0.401197 0.402815 0.317164 -0.751102 0.374832 -0.757556 0.344364 0.375423 0.428720 -0.730573 0.320180 -0.711843 0.312122 -0.737215 0.421374 0.00000 0.4768 5.3108 1.1404 5.4527 -37.0629 -38.8511 -41.8918 -4.5310 6.6607 7.3299 2.2057 0.4175 -2.6232 -4.5310 6.6607 7.3299 -5.5787 51.0207 25.4151 2.6711 5.9888 -25.1733 9.8539 0.1940 -0.7492 15.2307 -513.9312 -439.5253 -355.1929 0.3733 61.7318 -44.7503 25.6081 19.8479 9.6362 -154.4180 -156.0873 -136.5302 46.3188 4.0467 -3.9712 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-052 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF26 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8779255 RMSD=3.660e-09 Dipole=2.1347759,-0.1161746,-0.1772154 Quadrupole=2.8944479,-6.4480363,3.5535884,4.2949248,1.9744265,-3.9023295 PG=C01 [X(H12O6)] 0 -0.9937388785 -1.368222952 1.8059586135 0 -1.3640078129 -0.6429389115 1.2469298199 0 -1.5710616069 -2.1268681823 1.656546203 0 0.9417032553 1.6519737335 -0.0232418128 0 0.0220003502 -0.0021227256 -1.9313924707 0 2.1330290801 -1.6678325934 1.4618301601 0 -1.8609933698 0.7182415487 0.2506051625 0 -1.6601387628 0.3930244068 -0.6515533797 0 1.5606805284 0.2847506267 -1.0211586387 0 2.4103411723 0.3297660608 -1.4765849175 0 -1.133046352 1.35039641 0.426403528 0 1.6219531646 -0.4761561731 -0.392394962 0 -0.8933913939 -0.1697600269 -2.2425071735 0 -1.0528746702 0.4930931274 -2.9254987961 0 0.4450447193 2.3173731612 0.5001908196 0 0.8272136028 2.2749926728 1.3852663864 0 1.4987586149 -1.7819092098 0.7434503369 0 0.6113136928 -1.6639358519 1.1584254339 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.9937,-1.3682,1.806;-1.364,-.6429,1.2469;-1.5711,-2.1269,1.6565;.9417,1.652,-.0232;.022,-.0021,-1.9314;2.133,-1.6678,1.4618;-1.861,.7182,.2506;-1.6601,.393,-.6516;1.5607,.2848,-1.0212;2.4103,.3298,-1.4766;-1.133,1.3504,.4264;1.622,-.4762,-.3924;-.8934,-.1698,-2.2425;-1.0529,.4931,-2.9255;.445,2.3174,.5002;.8272,2.275,1.3853;1.4988,-1.7819,.7435;.6113,-1.6639,1.1584; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #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 6Agua-solo CONF26 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 293.6720107907 18 18 18 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) -0.0141087724 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987750 0.000000 0.964971 1.553288 0.000000 4.026599 3.492315 4.838938 0.000000 4.106793 3.526102 4.463821 2.687550 0.000000 3.159884 3.650460 3.737501 3.826984 4.329549 0.000000 2.743098 1.758542 3.186751 2.966809 2.970809 4.807560 0.000000 3.096037 2.182923 3.418350 2.957923 2.150284 4.806417 0.979795 0.000000 4.153309 3.815578 4.774287 1.802296 1.810624 3.210202 3.676024 3.243765 0.000000 5.024542 4.754934 5.630553 2.453026 2.453808 3.563928 4.623678 4.153732 0.965071 0.000000 3.051798 2.167947 3.714361 2.144228 2.953412 4.566077 0.980016 1.535050 3.238395 4.149536 0.000000 3.531343 3.410449 4.137433 2.264498 2.270037 2.262618 3.737774 3.405109 0.988978 1.564140 3.405400 0.000000 4.223323 3.552682 4.414989 3.407554 0.981242 5.012540 2.817873 1.853581 2.778622 3.427946 3.080811 3.137475 0.000000 5.084750 4.335497 5.303570 3.707350 1.545588 5.836800 3.285024 2.355761 3.240461 3.757644 3.460729 3.809300 0.965032 0.000000 4.166383 3.548766 5.015289 0.981533 3.386979 4.433498 2.817326 3.075944 2.773211 3.423538 1.852258 3.160005 3.936958 4.160181 0.000000 4.094615 3.651700 5.020129 1.544395 4.102907 4.154141 3.307172 3.725233 3.207790 3.805311 2.370003 3.370536 4.700855 5.029174 0.964991 0.000000 2.740913 3.121887 3.221263 3.562258 3.535992 0.965081 4.216822 4.081054 2.718228 3.196672 4.103444 1.735025 4.151789 5.014744 4.239529 4.161893 0.000000 1.755830 2.225346 2.285868 3.535640 3.557511 1.551672 3.551226 3.559017 3.073965 3.762264 3.558770 2.199376 4.007872 4.909250 4.038779 3.951358 0.986753 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.1106,-1.282,.0146;1.1647,-1.5664,.0057;2.5063,-1.6845,-.768;-1.1321,.6826,1.3706;-1.2977,.5873,-1.3102;2.4234,1.8202,.5279;-.5545,-1.928,.085;-.9017,-1.4317,-.6851;-.7365,1.7416,-.0331;-.9874,2.6732,-.0556;-.8241,-1.3737,.8469;.2503,1.7177,-.0941;-1.479,-.167,-1.9111;-2.4406,-.2073,-1.9821;-1.3196,-.0289,2.0202;-.6539,.081,2.7102;1.9583,1.4438,-.2294;2.0586,.4665,-.1371; 1.5149704 1.3279385 1.1726267 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= 204 RedAO= T EigKep= 3.34D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.877925454304 -458.877925454 1 4.572911150461e+02 -1.672553971017e+03 4.627190792716e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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 7.8794 157.35 0.0388 0.000 30 31 0.68403 -458.588362139 2 Singlet-A 7.9865 155.24 0.0134 0.000 28 31 0.27067 29 31 0.60840 3 Singlet-A 8.0326 154.35 0.1000 0.000 27 31 -0.16789 28 31 0.58904 29 31 -0.29851 4 Singlet-A 8.0702 153.63 0.0181 0.000 26 31 0.49919 27 31 0.43741 28 31 0.15585 28 34 0.10843 5 Singlet-A 8.0947 153.17 0.0961 0.000 25 31 0.10511 26 31 -0.45597 27 31 0.47975 28 31 0.11335 6 Singlet-A 8.2596 150.11 0.1973 0.000 25 31 0.67065 7 Singlet-A 9.0670 136.74 0.0308 0.000 26 33 0.11132 27 31 0.11481 27 32 -0.14209 27 33 -0.12856 29 32 -0.37801 29 33 0.16427 30 32 0.42359 30 33 0.14542 8 Singlet-A 9.0928 136.35 0.0105 0.000 26 32 0.21414 27 32 -0.23340 29 31 0.14668 29 32 0.33511 29 33 -0.29023 29 34 0.13718 30 32 0.27700 30 33 0.16559 9 Singlet-A 9.1727 135.17 0.0116 0.000 26 34 0.10905 27 33 -0.11404 27 34 0.14681 28 31 -0.11341 28 33 -0.12341 28 34 0.33305 30 33 -0.24867 30 34 0.44383 10 Singlet-A 9.1998 134.77 0.0160 0.000 26 32 -0.14142 26 33 -0.10216 27 32 0.37816 27 33 0.13730 29 32 0.19648 30 32 0.43756 30 33 -0.15877 11 Singlet-A 9.2374 134.22 0.0119 0.000 24 31 0.15052 26 32 -0.33319 26 33 0.10605 27 32 -0.27007 27 33 0.14326 28 32 0.33962 30 32 0.13907 30 33 -0.16406 12 Singlet-A 9.2480 134.07 0.0473 0.000 26 32 -0.18841 28 33 -0.13775 28 34 0.10081 30 33 0.54903 30 34 0.23113 13 Singlet-A 9.3573 132.50 0.0267 0.000 25 32 -0.21198 25 33 -0.13275 25 34 -0.13887 25 35 -0.13663 26 33 -0.19295 27 32 -0.13442 27 33 -0.23811 27 34 -0.14213 28 32 0.20423 28 33 0.21814 28 34 0.21617 29 32 0.14856 29 33 0.25299 14 Singlet-A 9.3722 132.29 0.0065 0.000 24 31 0.19823 26 34 -0.21041 27 34 -0.11335 28 32 0.11296 28 33 0.24907 28 34 -0.23181 29 32 -0.12494 29 33 -0.20013 30 34 0.41845 15 Singlet-A 9.4001 131.90 0.0161 0.000 24 31 -0.18337 26 33 0.25206 27 32 -0.13537 28 32 -0.22823 28 34 -0.30624 29 32 0.23764 29 33 0.30742 30 32 -0.10761 30 34 0.18906 16 Singlet-A 9.4437 131.29 0.0099 0.000 24 31 0.10191 26 32 0.44415 27 33 0.12205 28 32 0.31316 28 33 -0.18143 29 33 0.29344 17 Singlet-A 9.4708 130.91 0.0076 0.000 24 31 0.26525 25 33 0.10037 26 33 -0.22268 27 32 -0.28122 27 33 0.33668 28 32 -0.29835 28 33 0.11805 29 33 0.13634 18 Singlet-A 9.5180 130.26 0.0370 0.000 24 31 -0.14985 25 32 0.26415 25 33 0.33620 25 34 0.22212 26 32 -0.10247 26 33 -0.29314 26 34 -0.16192 27 33 -0.15742 28 32 0.14169 29 33 0.12255 19 Singlet-A 9.5246 130.17 0.0040 0.000 24 31 0.23059 25 32 0.49810 26 33 0.16099 27 32 0.13190 27 33 -0.12082 28 33 0.26515 28 34 0.14095 29 33 0.11188 20 Singlet-A 9.5420 129.94 0.0227 0.000 24 31 -0.22265 25 32 0.20901 25 33 -0.27910 25 34 -0.11650 26 33 -0.24011 27 33 0.15835 29 32 -0.21611 29 34 0.36683 PT1337.500S Fri Sep 30 02:45:38 2022 -19.13004 -19.12396 -19.12321 -19.12298 -19.12233 -19.11353 -1.02696 -1.01526 -1.01315 -1.01016 -1.00000 -0.99299 -0.54451 -0.53294 -0.53068 -0.52897 -0.52838 -0.51803 -0.43020 -0.42320 -0.40439 -0.39801 -0.39138 -0.37509 -0.33079 -0.32410 -0.32331 -0.32229 -0.32020 -0.31451 0.00873 0.05070 0.05620 0.05880 0.08713 0.10446 0.11659 0.12190 0.12277 0.14578 0.14843 0.15677 0.16435 0.16918 0.17138 0.18298 0.18947 0.20319 0.21410 0.21752 0.23281 0.23793 0.24619 0.25474 0.25971 0.27268 0.27814 0.28350 0.28606 0.29314 0.33318 0.35468 0.38017 0.39942 0.44273 0.46188 0.49055 0.50859 0.52038 0.52828 0.54610 0.55967 0.58511 0.60324 0.62216 0.62700 0.63305 0.64902 0.91282 0.93938 0.95900 0.97006 0.99473 1.00453 1.01240 1.02581 1.02869 1.03526 1.04555 1.06288 1.07004 1.08457 1.08630 1.09227 1.10140 1.12424 1.21549 1.23111 1.24479 1.25701 1.27930 1.29916 1.30696 1.32341 1.34375 1.35631 1.36840 1.38498 1.40136 1.40571 1.43195 1.45853 1.49022 1.53808 1.57657 1.59312 1.60562 1.60864 1.63584 1.68360 1.69532 1.71109 1.74061 1.76013 1.80864 1.83970 2.01622 2.02771 2.03208 2.03622 2.05686 2.23897 2.28206 2.30266 2.30953 2.31017 2.37239 2.43241 2.56098 2.56880 2.57715 2.58965 2.59906 2.67400 2.70053 2.71404 2.75441 2.76467 2.77362 2.81803 3.06832 3.07557 3.08155 3.09820 3.09966 3.12095 3.12583 3.13744 3.15189 3.16412 3.17602 3.18374 3.29334 3.30129 3.32065 3.32684 3.33156 3.36682 3.67168 3.68892 3.70798 3.71669 3.73628 3.75199 3.89119 3.90273 3.90980 3.91343 3.92685 3.93376 4.99054 4.99620 5.00278 5.02524 5.02843 5.03638 5.35220 5.37268 5.39489 5.40462 5.44393 5.48658 5.63951 5.65112 5.66151 5.67651 5.68318 5.72370 49.86889 49.87609 49.88565 49.91134 49.93004 49.95585 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.754608 0.424779 0.319925 0.401197 0.402815 0.317164 -0.751102 0.374832 -0.757556 0.344364 0.375423 0.428720 -0.730573 0.320180 -0.711843 0.312122 -0.737215 0.421374 -0.00000 0.4768 5.3108 1.1404 5.4527 -37.0629 -38.8511 -41.8918 -4.5310 6.6607 7.3299 2.2057 0.4175 -2.6232 -4.5310 6.6607 7.3299 -5.5787 51.0207 25.4151 2.6711 5.9888 -25.1733 9.8539 0.1940 -0.7492 15.2307 -513.9312 -439.5253 -355.1929 0.3733 61.7318 -44.7503 25.6081 19.8479 9.6362 -154.4180 -156.0873 -136.5302 46.3188 4.0467 -3.9712 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-052 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF26 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8779255 RMSD=3.660e-09 PG=C01 [X(H12O6)] 0 -0.9937388785 -1.368222952 1.8059586135 0 -1.3640078129 -0.6429389115 1.2469298199 0 -1.5710616069 -2.1268681823 1.656546203 0 0.9417032553 1.6519737335 -0.0232418128 0 0.0220003502 -0.0021227256 -1.9313924707 0 2.1330290801 -1.6678325934 1.4618301601 0 -1.8609933698 0.7182415487 0.2506051625 0 -1.6601387628 0.3930244068 -0.6515533797 0 1.5606805284 0.2847506267 -1.0211586387 0 2.4103411723 0.3297660608 -1.4765849175 0 -1.133046352 1.35039641 0.426403528 0 1.6219531646 -0.4761561731 -0.392394962 0 -0.8933913939 -0.1697600269 -2.2425071735 0 -1.0528746702 0.4930931274 -2.9254987961 0 0.4450447193 2.3173731612 0.5001908196 0 0.8272136028 2.2749926728 1.3852663864 0 1.4987586149 -1.7819092098 0.7434503369 0 0.6113136928 -1.6639358519 1.1584254339 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.9937,-1.3682,1.806;-1.364,-.6429,1.2469;-1.5711,-2.1269,1.6565;.9417,1.652,-.0232;.022,-.0021,-1.9314;2.133,-1.6678,1.4618;-1.861,.7182,.2506;-1.6601,.393,-.6516;1.5607,.2848,-1.0212;2.4103,.3298,-1.4766;-1.133,1.3504,.4264;1.622,-.4762,-.3924;-.8934,-.1698,-2.2425;-1.0529,.4931,-2.9255;.445,2.3174,.5002;.8272,2.275,1.3853;1.4988,-1.7819,.7435;.6113,-1.6639,1.1584; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #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 6Agua-solo CONF26 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 378 A 342 A 342 480 378 30 30 293.6720107907 18 18 18 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) -0.0141087724 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987750 0.000000 0.964971 1.553288 0.000000 4.026599 3.492315 4.838938 0.000000 4.106793 3.526102 4.463821 2.687550 0.000000 3.159884 3.650460 3.737501 3.826984 4.329549 0.000000 2.743098 1.758542 3.186751 2.966809 2.970809 4.807560 0.000000 3.096037 2.182923 3.418350 2.957923 2.150284 4.806417 0.979795 0.000000 4.153309 3.815578 4.774287 1.802296 1.810624 3.210202 3.676024 3.243765 0.000000 5.024542 4.754934 5.630553 2.453026 2.453808 3.563928 4.623678 4.153732 0.965071 0.000000 3.051798 2.167947 3.714361 2.144228 2.953412 4.566077 0.980016 1.535050 3.238395 4.149536 0.000000 3.531343 3.410449 4.137433 2.264498 2.270037 2.262618 3.737774 3.405109 0.988978 1.564140 3.405400 0.000000 4.223323 3.552682 4.414989 3.407554 0.981242 5.012540 2.817873 1.853581 2.778622 3.427946 3.080811 3.137475 0.000000 5.084750 4.335497 5.303570 3.707350 1.545588 5.836800 3.285024 2.355761 3.240461 3.757644 3.460729 3.809300 0.965032 0.000000 4.166383 3.548766 5.015289 0.981533 3.386979 4.433498 2.817326 3.075944 2.773211 3.423538 1.852258 3.160005 3.936958 4.160181 0.000000 4.094615 3.651700 5.020129 1.544395 4.102907 4.154141 3.307172 3.725233 3.207790 3.805311 2.370003 3.370536 4.700855 5.029174 0.964991 0.000000 2.740913 3.121887 3.221263 3.562258 3.535992 0.965081 4.216822 4.081054 2.718228 3.196672 4.103444 1.735025 4.151789 5.014744 4.239529 4.161893 0.000000 1.755830 2.225346 2.285868 3.535640 3.557511 1.551672 3.551226 3.559017 3.073965 3.762264 3.558770 2.199376 4.007872 4.909250 4.038779 3.951358 0.986753 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.1106,-1.282,.0146;1.1647,-1.5664,.0057;2.5063,-1.6845,-.768;-1.1321,.6826,1.3706;-1.2977,.5873,-1.3102;2.4234,1.8202,.5279;-.5545,-1.928,.085;-.9017,-1.4317,-.6851;-.7365,1.7416,-.0331;-.9874,2.6732,-.0556;-.8241,-1.3737,.8469;.2503,1.7177,-.0941;-1.479,-.167,-1.9111;-2.4406,-.2073,-1.9821;-1.3196,-.0289,2.0202;-.6539,.081,2.7102;1.9583,1.4438,-.2294;2.0586,.4665,-.1371; 1.5149704 1.3279385 1.1726267 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= 342 RedAO= T EigKep= 2.06D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 378 378 378 378 378 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.882660015475 -458.894286058814 -0.011626043338 -458.894340821125 -0.000054762311 -458.894351425731 -0.000010604605 -458.894357416086 -0.000005990356 -458.894357455717 -0.000000039631 -458.894357467661 -0.000000011943 -458.894357467847 -0.000000000186 -458.894357468 8 4.572509167340e+02 -1.672660124765e+03 4.628489993188e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415284946 LenY= 1415141621 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. PT439.900S Fri Sep 30 02:46:35 2022 -19.12972 -19.12371 -19.12304 -19.12282 -19.12206 -19.11332 -1.02600 -1.01421 -1.01208 -1.00902 -0.99892 -0.99183 -0.54344 -0.53178 -0.52951 -0.52789 -0.52722 -0.51690 -0.43022 -0.42331 -0.40470 -0.39820 -0.39160 -0.37540 -0.33102 -0.32430 -0.32358 -0.32254 -0.32042 -0.31475 0.00762 0.04897 0.05442 0.05747 0.08514 0.10321 0.11539 0.12064 0.12196 0.14440 0.14755 0.15559 0.16269 0.16751 0.16986 0.18056 0.18722 0.20075 0.21174 0.21424 0.22837 0.23217 0.24333 0.25096 0.25501 0.26603 0.27629 0.28026 0.28304 0.29078 0.32110 0.34306 0.36498 0.37989 0.43077 0.44157 0.47141 0.48793 0.49779 0.50526 0.51550 0.52690 0.54440 0.55495 0.55987 0.56817 0.57807 0.60183 0.60418 0.61702 0.63575 0.64956 0.67268 0.68553 0.69142 0.70741 0.73311 0.74696 0.76007 0.76856 0.81011 0.81131 0.82851 0.84051 0.84129 0.86333 0.87059 0.88113 0.88993 0.89942 0.92107 0.92556 0.93753 0.94298 0.95662 0.96511 0.96684 0.99005 1.00100 1.01219 1.02783 1.03756 1.04921 1.06373 1.06577 1.07412 1.08103 1.08981 1.10476 1.12072 1.12505 1.13260 1.15463 1.16964 1.19285 1.20459 1.22660 1.23165 1.24641 1.25463 1.29453 1.31358 1.32223 1.32519 1.35057 1.35624 1.38017 1.38772 1.42891 1.44181 1.47267 1.49720 1.52753 1.53040 1.53904 1.56126 1.57575 1.58292 1.59649 1.59700 1.63376 1.64580 1.65166 1.73992 1.75864 1.80460 1.84628 1.85908 1.88634 2.02264 2.03562 2.13922 2.17417 2.19338 2.21860 2.24008 2.28834 2.32243 2.68856 2.70296 2.71752 2.73594 2.73851 2.75734 2.76754 2.78544 2.83447 2.87140 2.88644 2.95231 3.08970 3.09673 3.12254 3.14367 3.15498 3.18396 3.19756 3.21797 3.24450 3.25627 3.28654 3.29523 3.31288 3.32532 3.33721 3.36642 3.39290 3.40759 3.43584 3.44880 3.46882 3.47413 3.48345 3.49807 3.51377 3.53543 3.55040 3.56418 3.58339 3.62263 3.77106 3.78368 3.83523 3.84648 3.88269 3.95223 4.00925 4.01778 4.02356 4.04021 4.05579 4.12252 4.14494 4.15866 4.16713 4.21854 4.22852 4.23833 4.30145 4.31596 4.32628 4.34355 4.36728 4.38976 4.62988 4.63640 4.64208 4.65201 4.65726 4.76014 4.83386 4.84215 4.85100 4.86574 4.88167 4.89436 5.01247 5.01820 5.03128 5.05534 5.07701 5.13769 5.14863 5.15237 5.16086 5.19621 5.21674 5.24825 5.26838 5.27069 5.28816 5.29421 5.30737 5.31217 5.32967 5.36180 5.37634 5.38036 5.39128 5.41265 5.43192 5.43378 5.45125 5.46044 5.47170 5.56497 5.57004 5.58060 5.58718 5.59409 5.60317 5.60486 5.61295 5.67139 5.69397 5.69954 5.72566 5.74278 5.77481 5.79089 5.81517 5.88019 5.88379 5.94340 6.92346 6.93756 6.95180 6.97634 6.98553 6.99007 7.00432 7.01349 7.04948 7.06285 7.08308 7.14333 14.35357 14.35519 14.37735 14.38076 14.38318 14.38703 14.39053 14.40064 14.40615 14.40779 14.41664 14.44035 14.45060 14.45651 14.46237 14.46876 14.48378 14.49026 14.66355 14.66635 14.67315 14.68177 14.68481 14.69042 15.05610 15.06008 15.06170 15.07136 15.07424 15.08687 49.99810 50.00559 50.00997 50.01679 50.05550 50.07053 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.813135 0.504441 0.298464 0.465917 0.464236 0.295497 -0.823408 0.410797 -0.758972 0.302765 0.416304 0.487274 -0.768991 0.291784 -0.760510 0.285706 -0.790935 0.492767 -0.00000 0.4699 5.0986 1.0715 5.2311 -36.7628 -38.4122 -41.3748 -4.3094 6.3733 7.0261 2.0871 0.4377 -2.5249 -4.3094 6.3733 7.0261 -5.3841 49.4908 24.4131 2.6025 5.7283 -24.0651 9.4955 -0.4772 -0.8570 14.7220 -511.8203 -435.0274 -350.9520 0.0404 59.4781 -42.8334 24.4416 18.9399 9.2400 -153.4312 -154.0726 -136.1001 45.0109 3.6860 -2.7396 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-052 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF26 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8943575 RMSD=8.424e-09 Dipole=2.0471941,-0.1211358,-0.1731797 Quadrupole=2.8029701,-6.1814179,3.3784478,4.0968349,1.8947947,-3.7295177 PG=C01 [X(H12O6)] 0 -0.9937388785 -1.368222952 1.8059586135 0 -1.3640078129 -0.6429389115 1.2469298199 0 -1.5710616069 -2.1268681823 1.656546203 0 0.9417032553 1.6519737335 -0.0232418128 0 0.0220003502 -0.0021227256 -1.9313924707 0 2.1330290801 -1.6678325934 1.4618301601 0 -1.8609933698 0.7182415487 0.2506051625 0 -1.6601387628 0.3930244068 -0.6515533797 0 1.5606805284 0.2847506267 -1.0211586387 0 2.4103411723 0.3297660608 -1.4765849175 0 -1.133046352 1.35039641 0.426403528 0 1.6219531646 -0.4761561731 -0.392394962 0 -0.8933913939 -0.1697600269 -2.2425071735 0 -1.0528746702 0.4930931274 -2.9254987961 0 0.4450447193 2.3173731612 0.5001908196 0 0.8272136028 2.2749926728 1.3852663864 0 1.4987586149 -1.7819092098 0.7434503369 0 0.6113136928 -1.6639358519 1.1584254339