Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF9 gas EM64L-G16RevC.01 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 15 15 25 25 170 (5D, 7F) 6-311+G(d,p) 39 39 C1[X(H10O5)] C1[X(H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 79.997 0 1 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.4565,.8595,2.0214;-.1193,.6885,2.9013;-.8388,.0062,1.7019;-1.0284,-2.2511,1.4647;-.6321,-1.5761,-1.4683;.051,-.885,-1.6511;1.1494,.3415,-1.916;1.1968,.929,-1.1217;-1.3388,-1.411,-2.0941;2.0418,.0205,-2.0526;-1.3874,-1.4531,1.0746;-1.148,-1.5015,.1163;1.2668,1.8503,.2642;.9535,2.7417,.1029;.6549,1.4776,.9455; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070866/Gau-95688.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070866/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/gas/CONF9/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 5H2O-solo/ CONF9 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 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 0 1 1 1 0 1 0 1 1 1 0 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 (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 1 1 1 3 4 5 5 5 6 7 7 8 11 13 13 2 3 15 11 11 6 9 12 7 8 10 13 12 14 15 0.9577 0.988 1.6658 1.6805 0.9581 0.9888 0.9582 1.6681 1.6676 0.9891 0.9582 1.6657 0.9889 0.9585 0.9887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 6 6 8 3 3 4 8 8 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 15 15 9 12 12 8 10 10 4 12 12 14 15 15 106.2081 115.133 111.6983 105.5649 110.9805 112.6178 109.9277 112.9333 105.594 116.6758 108.9803 105.2545 111.1372 109.8055 105.3247 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 1 5 7 5 1 1 5 7 5 1 3 6 8 12 15 3 6 8 12 15 11 7 13 11 13 11 7 13 11 13 7 1 4 13 5 7 1 4 13 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.8545 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.5369 177.3211 177.5018 177.9171 178.2493 181.9934 178.9231 183.1531 176.8977 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 15 15 2 2 3 3 9 9 12 12 6 6 9 9 6 6 10 10 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 7 7 7 7 11 11 11 11 13 13 13 13 4 12 4 12 8 14 8 14 8 10 8 10 3 4 3 4 14 15 14 15 -23.1105 -140.939 102.0549 -15.7736 129.4174 -112.0651 7.6415 126.159 114.0983 -128.2118 -7.1487 110.5412 14.3172 -110.2219 -104.0177 131.4431 -115.3542 0.7907 123.4134 -120.4416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 175 A 170 A 260 175 207.5111939274 15 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= 170 RedAO= T EigKep= 6.85D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Berny optimization. local minimum Step number 26 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00092 0.00238 0.00376 0.00482 0.01098 0.01318 0.01569 0.01743 0.01856 0.02016 0.02450 0.02838 0.02885 0.03054 0.04084 0.05733 0.06464 0.06711 0.07688 0.07973 0.08679 0.09307 0.09414 0.10398 0.11328 0.12576 0.14845 0.16713 0.47999 0.48444 0.48858 0.49739 0.50591 0.55814 0.55929 0.55992 0.56114 0.57330 -2.39434979e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.81599 1.86222 3.25173 3.28383 1.81563 1.86439 1.81677 3.25280 3.25050 1.86467 1.81628 3.24803 1.86449 1.81661 1.86406 1.85695 2.08378 1.96918 1.84783 1.95187 2.06687 1.94962 2.10669 1.85452 2.18179 1.96670 1.85437 2.07918 1.95556 1.85133 3.02633 3.06280 3.05668 3.07663 3.07013 3.16578 3.18954 3.13432 3.16223 3.12760 0.03872 -2.23885 2.34107 0.06351 1.96824 -2.03849 -0.22258 2.05387 1.98775 -2.10456 -0.25729 1.93358 0.12989 -2.30379 -2.01626 1.83325 -1.86287 0.29773 2.11178 -2.01080 -0.00000 -0.00001 -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 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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 0.00006 0.00011 0.00000 0.00001 0.00000 0.00011 0.00003 0.00000 0.00000 0.00004 -0.00001 0.00000 -0.00000 -0.00004 -0.00001 0.00007 -0.00002 -0.00004 0.00010 0.00006 -0.00017 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00008 -0.00003 -0.00003 0.00001 -0.00002 -0.00000 -0.00003 -0.00004 -0.00009 -0.00011 -0.00001 -0.00000 0.00031 0.00034 0.00029 0.00032 -0.00031 -0.00041 -0.00030 -0.00040 0.00006 -0.00005 -0.00007 -0.00017 -0.00026 -0.00026 -0.00028 -0.00028 0.00033 0.00022 0.00054 0.00043 -0.00000 -0.00001 -0.00003 0.00011 0.00000 0.00001 -0.00000 0.00001 -0.00008 0.00001 0.00000 -0.00004 -0.00000 0.00000 0.00000 0.00003 0.00022 0.00023 0.00000 -0.00001 0.00025 0.00012 -0.00031 -0.00000 -0.00006 -0.00004 0.00001 -0.00007 -0.00015 0.00002 -0.00013 0.00003 0.00000 -0.00000 0.00001 0.00007 -0.00005 0.00007 0.00013 0.00008 -0.00065 -0.00053 -0.00015 -0.00003 0.00048 0.00031 0.00001 -0.00015 0.00045 0.00028 0.00010 -0.00006 -0.00009 0.00008 -0.00033 -0.00015 0.00014 -0.00006 0.00045 0.00025 0.00000 -0.00001 0.00003 0.00022 0.00000 0.00002 0.00000 0.00012 -0.00005 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00021 0.00030 -0.00001 -0.00005 0.00036 0.00018 -0.00048 0.00000 -0.00005 -0.00005 0.00000 -0.00008 -0.00023 -0.00001 -0.00016 0.00004 -0.00002 -0.00001 -0.00002 0.00003 -0.00013 -0.00004 0.00012 0.00008 -0.00034 -0.00019 0.00014 0.00029 0.00017 -0.00010 -0.00028 -0.00055 0.00051 0.00024 0.00003 -0.00024 -0.00035 -0.00018 -0.00061 -0.00044 0.00047 0.00016 0.00099 0.00068 1.81599 1.86221 3.25175 3.28404 1.81564 1.86441 1.81677 3.25292 3.25045 1.86468 1.81629 3.24803 1.86448 1.81662 1.86406 1.85694 2.08399 1.96948 1.84781 1.95182 2.06723 1.94980 2.10621 1.85452 2.18174 1.96665 1.85437 2.07910 1.95533 1.85131 3.02617 3.06284 3.05666 3.07662 3.07011 3.16582 3.18941 3.13428 3.16235 3.12767 0.03838 -2.23903 2.34121 0.06380 1.96841 -2.03859 -0.22287 2.05332 1.98826 -2.10432 -0.25726 1.93334 0.12954 -2.30397 -2.01686 1.83282 -1.86240 0.29789 2.11277 -2.01012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000004 0.000902 0.000291 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.197331e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 3 4 5 5 5 6 7 7 8 11 13 13 2 3 15 11 11 6 9 12 7 8 10 13 12 14 15 0.961 0.9854 1.7207 1.7377 0.9608 0.9866 0.9614 1.7213 1.7201 0.9867 0.9611 1.7188 0.9866 0.9613 0.9864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 9 6 6 8 3 3 4 8 8 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 15 15 9 12 12 8 10 10 4 12 12 14 15 15 106.3953 119.3916 112.8258 105.8726 111.834 118.4229 111.705 120.7044 106.2562 125.0075 112.6837 106.2476 119.1283 112.0453 106.0732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 5 7 5 1 1 5 7 5 3 6 8 12 15 3 6 8 12 11 7 13 11 13 11 7 13 11 7 1 4 13 5 7 1 4 13 -1 -1 -1 -1 -1 -2 -2 -2 -2 173.3959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.4856 175.1346 176.2778 175.9054 181.3861 182.7475 179.5834 181.1822 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 15 15 2 2 3 3 9 9 12 12 6 6 9 9 6 6 10 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 11 11 11 11 13 13 13 13 7 7 7 7 11 11 11 11 13 13 13 4 12 4 12 8 14 8 14 8 10 8 10 3 4 3 4 14 15 14 2.2186 -128.2764 134.1337 3.6387 112.7718 -116.7968 -12.7531 117.6783 113.8898 -120.5823 -14.7419 110.786 7.4419 -131.9975 -115.5229 105.0376 -106.7346 17.0589 120.9962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0099504437 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.4565,.8595,2.0214;-.1193,.6884,2.9013;-.8388,.0062,1.7019;-1.0284,-2.251,1.4647;-.6322,-1.5761,-1.4683;.051,-.885,-1.6511;1.1494,.3415,-1.916;1.1968,.929,-1.1217;-1.3388,-1.411,-2.0941;2.0418,.0205,-2.0526;-1.3874,-1.4531,1.0746;-1.148,-1.5015,.1163;1.2668,1.8503,.2642;.9535,2.7417,.1029;.6549,1.4776,.9455; 0.000000 0.957707 0.000000 0.988037 1.556171 0.000000 3.211271 3.395713 2.277613 0.000000 4.259171 4.948151 3.549122 3.035619 0.000000 4.097294 4.819627 3.581669 3.569247 0.988827 0.000000 4.283726 4.993609 4.141768 4.784702 2.655483 1.667603 0.000000 3.552062 4.239581 3.601034 4.664065 3.121009 2.209895 0.989116 0.000000 4.782277 5.554110 4.082589 3.669709 0.958211 1.550624 3.048614 3.584740 0.000000 4.852114 5.445864 4.732233 5.192049 3.168687 2.223593 0.958215 1.551158 3.671423 0.000000 2.666611 3.087245 1.680492 0.958056 2.655486 3.133852 4.312703 4.144372 3.169269 4.869294 0.000000 3.111575 3.689250 2.209768 1.547390 1.668078 2.222932 3.578421 3.596966 2.220374 4.146758 0.988931 0.000000 2.653134 3.197668 3.146551 4.850795 4.283445 3.553659 2.654012 1.665683 4.794446 3.052354 4.314360 4.133771 0.000000 3.035079 3.632881 3.640316 5.541678 4.860688 4.128414 3.142486 2.201065 5.227438 3.638095 4.901044 4.735151 0.958506 0.000000 1.665786 2.246595 2.228916 4.123838 4.099755 3.562149 3.118263 2.206334 4.643026 3.610488 3.574427 3.579584 0.988660 1.548251 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.9027,2.0454,-.1559;-1.2635,2.6567,.487;-1.4451,1.2223,-.0885;-2.6936,-.3923,.9224;-.4768,-2.1922,-.1078;.4369,-1.8244,-.0204;1.9544,-1.1386,.0667;1.8806,-.1525,.0434;-.4893,-2.6527,-.948;2.4104,-1.3435,.8841;-2.2627,-.2361,.0811;-1.6193,-.9797,-.0238;1.686,1.5017,.0495;2.0735,1.8983,-.7323;.7241,1.726,.0069; 2.1575956 2.1264128 1.0899401 -19.12585 -19.12486 -19.12443 -19.12404 -19.12364 -1.03202 -1.02110 -1.02064 -1.00257 -1.00154 -0.54674 -0.54128 -0.53963 -0.53871 -0.53637 -0.43801 -0.43544 -0.39300 -0.38924 -0.36281 -0.32861 -0.32406 -0.32362 -0.32231 -0.31678 0.00321 0.03558 0.03870 0.06650 0.06876 0.11100 0.12169 0.12881 0.13084 0.14501 0.15196 0.16389 0.17111 0.18289 0.19775 0.20258 0.21638 0.22773 0.23621 0.24473 0.25073 0.27281 0.28497 0.30082 0.30420 0.30683 0.32472 0.34468 0.36220 0.38294 0.47327 0.48517 0.48872 0.51253 0.52043 0.57534 0.58110 0.58281 0.63477 0.63886 0.87667 0.92952 0.93723 0.95646 0.95741 0.97817 1.02398 1.02752 1.03052 1.03304 1.08357 1.08814 1.09567 1.09892 1.11002 1.20748 1.24244 1.26421 1.27763 1.29085 1.30270 1.30837 1.32771 1.37213 1.37565 1.38939 1.39754 1.41481 1.43833 1.45989 1.56714 1.59003 1.60388 1.62333 1.62969 1.68790 1.76241 1.76773 1.78655 1.81497 2.01510 2.02333 2.02477 2.02816 2.03787 2.28477 2.31772 2.31803 2.33987 2.34343 2.51831 2.52441 2.54682 2.56166 2.58878 2.68719 2.69482 2.72331 2.75622 2.76350 3.09429 3.10512 3.11545 3.11581 3.13040 3.13587 3.14838 3.17807 3.19309 3.20790 3.29934 3.30963 3.31394 3.32333 3.33600 3.62898 3.66531 3.71190 3.73123 3.76717 3.88667 3.89724 3.90316 3.91752 3.92554 4.95552 4.97382 4.97939 4.98919 5.00217 5.35585 5.36071 5.40520 5.40888 5.43534 5.66565 5.67603 5.67788 5.68175 5.68640 49.86172 49.86362 49.91871 49.91997 49.93602 1-A. 0.0448 0.3626 1.1183 1.1765 -32.3159 -30.7913 -30.2191 -0.7896 -4.4378 2.0903 -1.2071 0.3175 0.8896 -0.7896 -4.4378 2.0903 3.3066 9.9166 1.1147 -2.6897 3.0702 16.8426 -0.0043 -4.9703 -5.0100 -17.5386 -543.7660 -508.7215 -37.7226 0.4758 -30.3411 -14.7962 45.5576 -4.2868 2.3798 -168.8226 -79.7956 -84.0400 -26.6052 -11.9387 2.1181 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.2719,.7961,2.157;.1637,.552,2.9781;-.7282,-.0147,1.8324;-1.4908,-2.2795,1.4479;-.6289,-1.6112,-1.4912;.0869,-.9581,-1.6767;1.2583,.2808,-1.904;1.2322,.9458,-1.1756;-1.2665,-1.5122,-2.204;2.1849,.0619,-2.0354;-1.4634,-1.3947,1.0743;-1.1911,-1.5012,.132;1.1172,2.0038,.1741;.7321,2.8763,.0533;.6302,1.5922,.9268; 0.000000 0.960979 0.000000 0.985443 1.558582 0.000000 3.383481 3.618825 2.420423 0.000000 4.385520 5.028186 3.688564 3.134911 0.000000 4.231266 4.894228 3.724034 3.741396 0.986593 0.000000 4.370264 5.010669 4.242013 5.034624 2.704020 1.720088 0.000000 3.659321 4.306913 3.716677 4.969831 3.178348 2.277666 0.986740 0.000000 5.033479 5.758469 4.338748 3.738339 0.961395 1.554502 3.111105 3.652737 0.000000 4.914400 5.427757 4.842750 5.579040 3.318603 2.360255 0.961136 1.558335 3.797102 0.000000 2.718810 3.172001 1.737726 0.960792 2.706498 3.187789 4.368671 4.219715 3.286278 5.010193 0.000000 3.197454 3.761844 2.305546 1.557898 1.721309 2.280236 3.649691 3.683720 2.337205 4.305581 0.986645 0.000000 2.705497 3.298329 3.198403 5.173982 4.346365 3.641430 2.703246 1.718782 4.868188 3.129398 4.361141 4.197031 0.000000 3.124190 3.778851 3.695364 5.785138 4.937216 4.255806 3.293148 2.342409 5.324319 3.793972 4.909600 4.782013 0.961309 0.000000 1.720739 2.346809 2.290777 4.445199 4.206451 3.684751 3.182426 2.280345 4.799596 3.678785 3.650560 3.676696 0.986420 1.556347 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.9784,1.1858,.0527;-2.5453,1.4302,.7891;-1.958,.2007,.0324;-2.1454,-2.1579,.5423;.9215,-2.1003,-.1047;1.4572,-1.284,.0367;2.2806,.2173,.2008;1.6753,.9831,.0569;1.2906,-2.5253,-.884;2.7831,.4171,.9954;-1.721,-1.5194,-.0367;-.7677,-1.7709,-.0735;.5094,2.226,-.1672;.5265,2.7431,-.9774;-.4132,1.8887,-.0778; 2.0603426 2.0499472 1.0489210 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 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= 170 RedAO= T EigKep= 9.22D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 1.76346117e-02 1.42643544e-01 4.39978538e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 0.000151339 0.002234955 -0.001529779 0.000508634 -0.000343417 0.003915097 -0.001068314 -0.001311594 0.000579376 0.000363818 -0.003608916 0.001572501 -0.000113149 -0.001323585 0.001984609 0.000541395 0.000931029 -0.001328444 -0.002043579 -0.000893377 -0.000874191 0.001209028 0.000923199 0.000820686 -0.002471581 -0.000264471 -0.003275232 0.003724672 -0.000531873 -0.001441661 -0.001405855 0.002161668 0.000621275 0.000449549 -0.001168791 -0.001102843 0.001348058 -0.001184073 -0.001246480 -0.000371362 0.003952367 0.000057440 -0.000822653 0.000426879 0.001247646 0.003952367 0.001667696 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -382.366845511457 -382.366846103387 -0.000000591930 -382.366846105561 -0.000000002174 -382.366846109984 -0.000000004424 -382.366846110272 -0.000000000287 -382.366846110269 0.000000000003 -382.366846110 6 3.811495203137e+02 -1.312571330451e+03 3.451721306544e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 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. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4935.200S Sat Apr 22 00:11:20 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.706783 0.264711 0.445027 0.261231 -0.705148 0.438327 -0.700364 0.433157 0.265392 0.264668 -0.696650 0.433692 -0.692691 0.262761 0.432671 -0.00000 -19.12472 -19.12353 -19.12322 -19.12298 -19.12243 -1.02563 -1.01662 -1.01581 -1.00094 -0.99997 -0.54497 -0.54002 -0.53801 -0.53412 -0.53262 -0.43303 -0.43028 -0.38867 -0.38671 -0.35902 -0.32626 -0.32202 -0.32099 -0.32025 -0.31513 0.00577 0.03652 0.03849 0.06570 0.06739 0.11453 0.12287 0.12706 0.12923 0.14401 0.14967 0.16046 0.17322 0.18713 0.20379 0.20596 0.21196 0.22817 0.23625 0.24392 0.24950 0.27610 0.28232 0.29026 0.29517 0.29892 0.30919 0.33132 0.34974 0.37108 0.48634 0.48942 0.49524 0.50914 0.51197 0.56618 0.59188 0.59494 0.62648 0.63241 0.89006 0.93780 0.94680 0.95734 0.97104 0.98635 1.02611 1.02944 1.03236 1.03751 1.07330 1.07698 1.07749 1.08360 1.11734 1.23745 1.25987 1.26919 1.28792 1.29382 1.29712 1.30112 1.32592 1.35629 1.35966 1.36699 1.39358 1.41450 1.42576 1.45410 1.54174 1.58420 1.59839 1.61281 1.61929 1.70222 1.74853 1.76191 1.77823 1.80643 2.01742 2.02394 2.02696 2.02765 2.03294 2.30693 2.30902 2.31525 2.31650 2.32642 2.46107 2.49009 2.49341 2.50104 2.50747 2.67777 2.68335 2.70000 2.73358 2.73802 3.10276 3.10879 3.11246 3.11661 3.12218 3.13682 3.14021 3.17811 3.18472 3.20344 3.29684 3.30655 3.31249 3.31410 3.32161 3.65152 3.68825 3.70623 3.72541 3.74760 3.88258 3.88856 3.89481 3.90739 3.91149 4.95052 4.97090 4.97527 4.97766 4.98762 5.37711 5.38174 5.38810 5.39311 5.40491 5.65037 5.65640 5.65970 5.67034 5.67568 49.85578 49.85919 49.90845 49.91061 49.92342 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.700752 0.267139 0.436283 0.270417 -0.694034 0.428869 -0.701445 0.431730 0.266193 0.268942 -0.704497 0.430551 -0.699994 0.268314 0.432283 -0.00000 -8.35947305e-02 -4.84024062e-02 3.72826634e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2125 -0.1230 0.9476 0.9789 -29.6597 -29.6944 -30.0273 0.7090 -4.7636 -0.2262 0.1341 0.0994 -0.2335 0.7090 -4.7636 -0.2262 -5.7598 -4.8993 0.3046 -5.1064 -1.9916 26.1249 4.3955 2.7984 -14.1455 4.9849 -528.6753 -531.8645 -39.7789 5.0174 -8.2094 10.4337 -16.4173 -2.7935 -0.2940 -162.5557 -82.9815 -81.0951 13.8899 -42.6955 -2.3457 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3668461 7.399E-9 6.241E-6 -2.3750681,0.5686708,1.8063973,0.8453095,1.6766693,-2.175496 C01 [X(H10O5)] 0.2306326 -0.249676 0.1811106 0.000005104 -0.000011705 -0.000008081 0.000000224 0.000004433 0.000001300 0.000002142 0.000006049 0.000007910 -0.000002588 0.000002044 0.000002879 -0.000015749 0.000004977 0.000002816 0.000013813 -0.000002960 0.000001715 -0.000015281 0.000012169 0.000000779 0.000006944 -0.000002285 0.000003535 0.000004088 -0.000004493 -0.000004180 -0.000004186 -0.000009676 0.000000783 0.000004060 -0.000002484 -0.000005742 0.000003247 0.000001323 -0.000000364 0.000001818 0.000008578 0.000000193 0.000003553 0.000001793 -0.000003079 -0.000007191 -0.000007762 -0.000000463 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.2719,.7961,2.157;.1637,.552,2.9781;-.7282,-.0147,1.8324;-1.4908,-2.2795,1.4479;-.6289,-1.6112,-1.4912;.0869,-.9581,-1.6767;1.2583,.2808,-1.904;1.2322,.9458,-1.1756;-1.2665,-1.5122,-2.204;2.1849,.0619,-2.0354;-1.4634,-1.3947,1.0743;-1.1911,-1.5012,.132;1.1172,2.0038,.1741;.7322,2.8763,.0533;.6302,1.5922,.9268; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF9 gas EM64L-G16RevC.01 39 C1[X(H10O5)] 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 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.2719,.7961,2.157;.1637,.552,2.9781;-.7282,-.0147,1.8324;-1.4908,-2.2795,1.4479;-.6289,-1.6112,-1.4912;.0869,-.9581,-1.6767;1.2583,.2808,-1.904;1.2322,.9458,-1.1756;-1.2665,-1.5122,-2.204;2.1849,.0619,-2.0354;-1.4634,-1.3947,1.0743;-1.1911,-1.5012,.132;1.1172,2.0038,.1741;.7321,2.8763,.0533;.6302,1.5922,.9268; Optimization 5H2O-solo/ CONF9 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 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 0 1 1 1 0 1 0 1 1 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/gas/CONF9/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 3 4 5 5 5 6 7 7 8 11 13 13 2 3 15 11 11 6 9 12 7 8 10 13 12 14 15 0.961 0.9854 1.7207 1.7377 0.9608 0.9866 0.9614 1.7213 1.7201 0.9867 0.9611 1.7188 0.9866 0.9613 0.9864 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 6 6 8 3 3 4 8 8 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 15 15 9 12 12 8 10 10 4 12 12 14 15 15 106.3953 119.3916 112.8258 105.8726 111.834 118.4229 111.705 120.7044 106.2562 125.0075 112.6837 106.2476 119.1283 112.0453 106.0732 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 1 5 7 5 1 1 5 7 5 1 3 6 8 12 15 3 6 8 12 15 11 7 13 11 13 11 7 13 11 13 7 1 4 13 5 7 1 4 13 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.3959 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.4856 175.1346 176.2778 175.9054 181.3861 182.7475 179.5834 181.1822 179.198 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 15 15 2 2 3 3 9 9 12 12 6 6 9 9 6 6 10 10 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 7 7 7 7 11 11 11 11 13 13 13 13 4 12 4 12 8 14 8 14 8 10 8 10 3 4 3 4 14 15 14 15 2.2186 -128.2764 134.1337 3.6387 112.7718 -116.7968 -12.7531 117.6783 113.8898 -120.5823 -14.7419 110.786 7.4419 -131.9975 -115.5229 105.0376 -106.7346 17.0589 120.9962 -115.2103 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00012 0.00060 0.00120 0.00166 0.00260 0.00320 0.00417 0.00775 0.00837 0.01027 0.01212 0.01466 0.01585 0.01680 0.01775 0.02019 0.02108 0.02210 0.02360 0.02372 0.02390 0.02533 0.02651 0.02708 0.06910 0.07188 0.07223 0.07350 0.07867 0.43986 0.44119 0.45154 0.45829 0.46159 0.54211 0.54245 0.54304 0.54340 0.54422 Angle between quadratic step and forces= 66.96 degrees. 1 2 0.00108477 0.00000077 0.00000064 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.81599 1.86222 3.25173 3.28383 1.81563 1.86439 1.81677 3.25280 3.25050 1.86467 1.81628 3.24803 1.86449 1.81661 1.86406 1.85695 2.08378 1.96918 1.84783 1.95187 2.06687 1.94962 2.10669 1.85452 2.18179 1.96670 1.85437 2.07918 1.95556 1.85133 3.02633 3.06280 3.05668 3.07663 3.07013 3.16578 3.18954 3.13432 3.16223 3.12760 0.03872 -2.23885 2.34107 0.06351 1.96824 -2.03849 -0.22258 2.05387 1.98775 -2.10456 -0.25729 1.93358 0.12989 -2.30379 -2.01626 1.83325 -1.86287 0.29773 2.11178 -2.01080 -0.00000 -0.00001 -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 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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 -0.00001 -0.00002 -0.00026 -0.00004 -0.00001 0.00005 -0.00001 -0.00016 -0.00035 0.00002 0.00001 -0.00017 -0.00000 -0.00000 0.00002 0.00010 0.00013 0.00053 0.00003 -0.00033 0.00087 0.00058 -0.00138 -0.00004 0.00019 0.00023 0.00009 0.00005 -0.00061 0.00010 -0.00022 0.00038 0.00000 -0.00029 0.00008 0.00019 -0.00003 0.00003 0.00014 0.00045 0.00150 0.00078 0.00218 0.00145 0.00034 0.00022 -0.00034 -0.00047 0.00244 0.00182 0.00142 0.00080 -0.00188 -0.00238 -0.00231 -0.00282 -0.00051 -0.00092 0.00089 0.00048 -0.00001 -0.00002 -0.00026 -0.00004 -0.00001 0.00005 -0.00001 -0.00016 -0.00035 0.00002 0.00001 -0.00017 -0.00000 -0.00000 0.00002 0.00010 0.00013 0.00053 0.00003 -0.00033 0.00087 0.00058 -0.00138 -0.00004 0.00019 0.00023 0.00009 0.00005 -0.00061 0.00010 -0.00022 0.00038 0.00000 -0.00029 0.00008 0.00019 -0.00003 0.00003 0.00014 0.00045 0.00150 0.00078 0.00218 0.00145 0.00034 0.00022 -0.00034 -0.00047 0.00244 0.00182 0.00142 0.00080 -0.00188 -0.00238 -0.00231 -0.00282 -0.00051 -0.00092 0.00089 0.00048 1.81598 1.86219 3.25146 3.28378 1.81563 1.86444 1.81677 3.25264 3.25015 1.86469 1.81629 3.24785 1.86449 1.81661 1.86408 1.85705 2.08390 1.96971 1.84785 1.95154 2.06774 1.95020 2.10531 1.85448 2.18198 1.96693 1.85446 2.07923 1.95495 1.85143 3.02611 3.06318 3.05668 3.07634 3.07021 3.16598 3.18951 3.13435 3.16237 3.12805 0.04022 -2.23807 2.34325 0.06496 1.96858 -2.03827 -0.22292 2.05341 1.99019 -2.10274 -0.25587 1.93438 0.12801 -2.30618 -2.01856 1.83044 -1.86338 0.29682 2.11267 -2.01031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000004 0.004075 0.001085 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.352456e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.8923282660 15 15 15 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) -0.0094948932 0.000000 0.960979 0.000000 0.985443 1.558582 0.000000 3.383481 3.618825 2.420423 0.000000 4.385520 5.028186 3.688564 3.134911 0.000000 4.231266 4.894228 3.724034 3.741396 0.986593 0.000000 4.370264 5.010669 4.242013 5.034624 2.704020 1.720088 0.000000 3.659321 4.306913 3.716677 4.969831 3.178348 2.277666 0.986740 0.000000 5.033479 5.758469 4.338748 3.738339 0.961395 1.554502 3.111105 3.652737 0.000000 4.914400 5.427757 4.842750 5.579040 3.318603 2.360255 0.961136 1.558335 3.797102 0.000000 2.718810 3.172001 1.737726 0.960792 2.706498 3.187789 4.368671 4.219715 3.286278 5.010193 0.000000 3.197454 3.761844 2.305546 1.557898 1.721309 2.280236 3.649691 3.683720 2.337205 4.305581 0.986645 0.000000 2.705497 3.298329 3.198403 5.173982 4.346365 3.641430 2.703246 1.718782 4.868188 3.129398 4.361141 4.197031 0.000000 3.124190 3.778851 3.695364 5.785138 4.937216 4.255806 3.293148 2.342409 5.324319 3.793972 4.909600 4.782013 0.961309 0.000000 1.720739 2.346809 2.290777 4.445199 4.206451 3.684751 3.182426 2.280345 4.799596 3.678785 3.650560 3.676696 0.986420 1.556347 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.9784,1.1858,.0527;-2.5453,1.4302,.7891;-1.958,.2007,.0324;-2.1454,-2.1579,.5423;.9215,-2.1003,-.1047;1.4572,-1.284,.0367;2.2806,.2173,.2008;1.6753,.9831,.0569;1.2906,-2.5253,-.884;2.7831,.4171,.9954;-1.721,-1.5194,-.0367;-.7677,-1.7709,-.0735;.5094,2.226,-.1672;.5265,2.7431,-.9774;-.4132,1.8887,-.0778; 2.0603426 2.0499472 1.0489210 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= 170 RedAO= T EigKep= 9.22D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.366846110276 -382.366846110 1 3.811495204804e+02 -1.312571334884e+03 3.451721349210e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 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. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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. 4576 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=109650402. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1651507200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 7.55D-15 2.08D-09 XBig12= 2.14D+01 1.09D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.55D-15 2.08D-09 XBig12= 1.19D+00 1.73D-01. 45 vectors produced by pass 2 Test12= 7.55D-15 2.08D-09 XBig12= 8.23D-03 1.33D-02. 45 vectors produced by pass 3 Test12= 7.55D-15 2.08D-09 XBig12= 2.17D-05 8.28D-04. 45 vectors produced by pass 4 Test12= 7.55D-15 2.08D-09 XBig12= 2.62D-08 1.75D-05. 25 vectors produced by pass 5 Test12= 7.55D-15 2.08D-09 XBig12= 1.59D-11 6.54D-07. 3 vectors produced by pass 6 Test12= 7.55D-15 2.08D-09 XBig12= 1.14D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 253 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 43.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 47.117 0.056 46.828 -0.640 0.076 37.307 51.463 0.175 51.271 -1.304 -0.074 46.836 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1538.700S Sat Apr 22 00:18:51 2023 -19.12472 -19.12353 -19.12322 -19.12298 -19.12243 -1.02563 -1.01662 -1.01581 -1.00094 -0.99997 -0.54497 -0.54002 -0.53801 -0.53412 -0.53262 -0.43303 -0.43028 -0.38867 -0.38671 -0.35902 -0.32626 -0.32202 -0.32099 -0.32025 -0.31513 0.00577 0.03652 0.03849 0.06570 0.06739 0.11453 0.12287 0.12706 0.12923 0.14401 0.14967 0.16046 0.17322 0.18713 0.20379 0.20596 0.21196 0.22817 0.23625 0.24392 0.24950 0.27610 0.28232 0.29026 0.29517 0.29892 0.30919 0.33132 0.34974 0.37108 0.48634 0.48942 0.49524 0.50914 0.51197 0.56618 0.59188 0.59494 0.62648 0.63241 0.89006 0.93780 0.94680 0.95734 0.97104 0.98635 1.02611 1.02944 1.03236 1.03751 1.07330 1.07698 1.07749 1.08360 1.11734 1.23745 1.25987 1.26919 1.28792 1.29382 1.29712 1.30112 1.32592 1.35629 1.35966 1.36699 1.39358 1.41450 1.42576 1.45410 1.54174 1.58420 1.59839 1.61281 1.61929 1.70222 1.74853 1.76191 1.77823 1.80643 2.01742 2.02394 2.02696 2.02765 2.03294 2.30693 2.30902 2.31525 2.31650 2.32642 2.46107 2.49009 2.49341 2.50104 2.50747 2.67777 2.68335 2.70000 2.73358 2.73802 3.10276 3.10879 3.11246 3.11661 3.12218 3.13682 3.14021 3.17811 3.18472 3.20344 3.29684 3.30655 3.31249 3.31410 3.32161 3.65152 3.68825 3.70623 3.72541 3.74760 3.88258 3.88856 3.89481 3.90739 3.91149 4.95052 4.97090 4.97527 4.97766 4.98762 5.37711 5.38174 5.38810 5.39311 5.40491 5.65037 5.65640 5.65970 5.67034 5.67568 49.85578 49.85919 49.90845 49.91061 49.92342 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.700752 0.267139 0.436283 0.270417 -0.694034 0.428870 -0.701445 0.431730 0.266193 0.268942 -0.704497 0.430551 -0.699994 0.268313 0.432283 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 O O O O O 0.002670 0.001029 -0.000772 -0.003529 0.000603 -0.00000 -8.35946934e-02 -4.84022106e-02 3.72826551e-01 4.71165595e+01 5.60180536e-02 4.68281255e+01 -6.39846447e-01 7.60932739e-02 3.73067197e+01 -2.8132 -0.0009 -0.0004 0.0009 2.0864 2.8401 26.0759 47.0009 70.9877 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.0652 46.9999 70.9877 75.3037 184.7555 188.4290 202.5044 234.9304 246.3660 249.6437 275.0193 308.9783 313.2441 315.0810 429.2896 446.0709 473.0718 487.6829 557.6263 747.0118 835.3010 895.4309 919.7578 1027.0433 1641.3747 1651.8692 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0.388373 9 0.143794e+01 0.157741 0.363212 10 0.142813e+01 0.154767 0.356363 11 0.136097e+01 0.133849 0.308199 12 0.129056e+01 0.110777 0.255073 13 0.128296e+01 0.108214 0.249171 14 0.127977e+01 0.107130 0.246677 15 0.114414e+01 0.058480 0.134655 16 0.113145e+01 0.053637 0.123504 17 0.111357e+01 0.046718 0.107573 18 0.110503e+01 0.043373 0.099870 19 0.107275e+01 0.030499 0.070227 0.100000e+01 0.000000 0.000000 0.335892e+08 7.526200 17.329716 0.412340e+06 5.615256 12.929604 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2125 -0.1230 0.9476 0.9789 -29.6597 -29.6944 -30.0273 0.7090 -4.7636 -0.2262 0.1341 0.0994 -0.2335 0.7090 -4.7636 -0.2262 -5.7597 -4.8993 0.3046 -5.1064 -1.9916 26.1249 4.3955 2.7984 -14.1455 4.9849 -528.6753 -531.8645 -39.7789 5.0174 -8.2094 10.4337 -16.4173 -2.7935 -0.2940 -162.5557 -82.9815 -81.0951 13.8899 -42.6955 -2.3457 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3668461 1.819E-9 6.242E-6 0.123795 0.1363302 -382.2305159 -382.2295717 -382.2814922 -2.3750668,0.5686694,1.8063974,0.845309,1.6766696,-2.1754966 C01 [X(H10O5)] 0.2306327 -0.2496758 0.1811106 -0.7311451 -0.198518 0.1112568 -0.1967248 -0.79302 -0.1410722 0.1068405 -0.0887837 -0.749959 0.3003918 -0.0078435 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0.9343101 -0.6204672 -0.2036933 0.0854042 -0.1604996 -0.7326452 -0.0147022 0.0867485 0.0041404 -0.9519266 0.2752894 0.1005871 0.0269117 0.0570983 0.2441659 0.0030685 0.0374615 -0.0308556 0.2817877 0.4080961 0.1988695 -0.1998985 0.2015246 0.4384994 -0.2753092 -0.2142684 -0.261632 0.6593497 40.7982916|4.1700182|44.039698|-2.1411829|1.2890667|46.413415 0.000005099 -0.000011734 -0.000008096 0.000000221 0.000004431 0.000001302 0.000002151 0.000006079 0.000007928 -0.000002585 0.000002035 0.000002883 -0.000015736 0.000004966 0.000002821 0.000013820 -0.000002949 0.000001718 -0.000015299 0.000012175 0.000000796 0.000006946 -0.000002290 0.000003521 0.000004075 -0.000004489 -0.000004189 -0.000004172 -0.000009679 0.000000782 0.000004051 -0.000002479 -0.000005753 0.000003251 0.000001322 -0.000000361 0.000001799 0.000008551 0.000000217 0.000003547 0.000001799 -0.000003076 -0.000007167 -0.000007738 -0.000000491 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.2719,.7961,2.157;.1637,.552,2.9781;-.7282,-.0147,1.8324;-1.4908,-2.2795,1.4479;-.6289,-1.6112,-1.4912;.0869,-.9581,-1.6767;1.2583,.2808,-1.904;1.2322,.9458,-1.1756;-1.2665,-1.5122,-2.204;2.1849,.0619,-2.0354;-1.4634,-1.3947,1.0743;-1.1911,-1.5012,.132;1.1172,2.0038,.1741;.7322,2.8763,.0533;.6302,1.5922,.9268; Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.2719,.7961,2.157;.1637,.552,2.9781;-.7282,-.0147,1.8324;-1.4908,-2.2795,1.4479;-.6289,-1.6112,-1.4912;.0869,-.9581,-1.6767;1.2583,.2808,-1.904;1.2322,.9458,-1.1756;-1.2665,-1.5122,-2.204;2.1849,.0619,-2.0354;-1.4634,-1.3947,1.0743;-1.1911,-1.5012,.132;1.1172,2.0038,.1741;.7321,2.8763,.0533;.6302,1.5922,.9268; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 5H2O-solo/ CONF9 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 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 0 1 1 1 0 1 0 1 1 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.8923282660 15 15 15 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) -0.0094948932 0.000000 0.960979 0.000000 0.985443 1.558582 0.000000 3.383481 3.618825 2.420423 0.000000 4.385520 5.028186 3.688564 3.134911 0.000000 4.231266 4.894228 3.724034 3.741396 0.986593 0.000000 4.370264 5.010669 4.242013 5.034624 2.704020 1.720088 0.000000 3.659321 4.306913 3.716677 4.969831 3.178348 2.277666 0.986740 0.000000 5.033479 5.758469 4.338748 3.738339 0.961395 1.554502 3.111105 3.652737 0.000000 4.914400 5.427757 4.842750 5.579040 3.318603 2.360255 0.961136 1.558335 3.797102 0.000000 2.718810 3.172001 1.737726 0.960792 2.706498 3.187789 4.368671 4.219715 3.286278 5.010193 0.000000 3.197454 3.761844 2.305546 1.557898 1.721309 2.280236 3.649691 3.683720 2.337205 4.305581 0.986645 0.000000 2.705497 3.298329 3.198403 5.173982 4.346365 3.641430 2.703246 1.718782 4.868188 3.129398 4.361141 4.197031 0.000000 3.124190 3.778851 3.695364 5.785138 4.937216 4.255806 3.293148 2.342409 5.324319 3.793972 4.909600 4.782013 0.961309 0.000000 1.720739 2.346809 2.290777 4.445199 4.206451 3.684751 3.182426 2.280345 4.799596 3.678785 3.650560 3.676696 0.986420 1.556347 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.9784,1.1858,.0527;-2.5453,1.4302,.7891;-1.958,.2007,.0324;-2.1454,-2.1579,.5423;.9215,-2.1003,-.1047;1.4572,-1.284,.0367;2.2806,.2173,.2008;1.6753,.9831,.0569;1.2906,-2.5253,-.884;2.7831,.4171,.9954;-1.721,-1.5194,-.0367;-.7677,-1.7709,-.0735;.5094,2.226,-.1672;.5265,2.7431,-.9774;-.4132,1.8887,-.0778; 2.0603426 2.0499472 1.0489210 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= 170 RedAO= T EigKep= 9.22D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.366846110278 -382.366846110 1 3.811495204549e+02 -1.312571334469e+03 3.451721345308e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 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. PT32.200S Sat Apr 22 00:19:01 2023 -19.12472 -19.12353 -19.12322 -19.12298 -19.12243 -1.02563 -1.01662 -1.01581 -1.00094 -0.99997 -0.54497 -0.54002 -0.53801 -0.53412 -0.53262 -0.43303 -0.43028 -0.38867 -0.38671 -0.35902 -0.32626 -0.32202 -0.32099 -0.32025 -0.31513 0.00577 0.03652 0.03849 0.06570 0.06739 0.11453 0.12287 0.12706 0.12923 0.14401 0.14967 0.16046 0.17322 0.18713 0.20379 0.20596 0.21196 0.22817 0.23625 0.24392 0.24950 0.27610 0.28232 0.29026 0.29517 0.29892 0.30919 0.33132 0.34974 0.37108 0.48634 0.48942 0.49524 0.50914 0.51197 0.56618 0.59188 0.59494 0.62648 0.63241 0.89006 0.93780 0.94680 0.95734 0.97104 0.98635 1.02611 1.02944 1.03236 1.03751 1.07330 1.07698 1.07749 1.08360 1.11734 1.23745 1.25987 1.26919 1.28792 1.29382 1.29712 1.30112 1.32592 1.35629 1.35966 1.36699 1.39358 1.41450 1.42576 1.45410 1.54174 1.58420 1.59839 1.61281 1.61929 1.70222 1.74853 1.76191 1.77823 1.80643 2.01742 2.02394 2.02696 2.02765 2.03294 2.30693 2.30902 2.31525 2.31650 2.32642 2.46107 2.49009 2.49341 2.50104 2.50747 2.67777 2.68335 2.70000 2.73358 2.73802 3.10276 3.10879 3.11246 3.11661 3.12218 3.13682 3.14021 3.17811 3.18472 3.20344 3.29684 3.30655 3.31249 3.31410 3.32161 3.65152 3.68825 3.70623 3.72541 3.74760 3.88258 3.88856 3.89481 3.90739 3.91149 4.95052 4.97090 4.97527 4.97766 4.98762 5.37711 5.38174 5.38810 5.39311 5.40491 5.65037 5.65640 5.65970 5.67034 5.67568 49.85578 49.85919 49.90845 49.91061 49.92342 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.700752 0.267139 0.436283 0.270417 -0.694034 0.428869 -0.701445 0.431730 0.266193 0.268942 -0.704497 0.430551 -0.699994 0.268314 0.432283 -0.00000 -0.2125 -0.1230 0.9476 0.9789 -29.6597 -29.6944 -30.0273 0.7090 -4.7636 -0.2262 0.1341 0.0994 -0.2335 0.7090 -4.7636 -0.2262 -5.7598 -4.8993 0.3046 -5.1064 -1.9916 26.1249 4.3954 2.7984 -14.1455 4.9849 -528.6753 -531.8645 -39.7789 5.0174 -8.2094 10.4337 -16.4173 -2.7935 -0.2940 -162.5557 -82.9815 -81.0951 13.8899 -42.6955 -2.3457 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-BOHRIO LAMSABHI 22-Apr-2023 0 Wavefunction 5H2O-solo/ CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3668461 RMSD=1.666e-09 Dipole=0.2306325,-0.249676,0.1811107 Quadrupole=-2.3750683,0.5686706,1.8063977,0.845309,1.6766693,-2.1754964 PG=C01 [X(H10O5)] 0 -0.2718606836 0.7961458792 2.1570173882 0 0.1637100525 0.5519893657 2.9780817514 0 -0.728197951 -0.0147147322 1.832426733 0 -1.4907585503 -2.2794600703 1.4478796086 0 -0.628920262 -1.611248864 -1.4912349609 0 0.0868646854 -0.9580942418 -1.676723458 0 1.2583049211 0.2807597955 -1.9040390174 0 1.2321737177 0.9458154648 -1.1755651697 0 -1.2664531092 -1.5121715319 -2.2039873882 0 2.184917768 0.0618679051 -2.0354051115 0 -1.4634101241 -1.3947025283 1.0742795967 0 -1.1910514429 -1.5012457544 0.1319756505 0 1.1172045414 2.0037858964 0.1741361736 0 0.7321504467 2.8762832155 0.0533170137 0 0.6302267919 1.5921884826 0.9267749355 Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.2719,.7961,2.157;.1637,.552,2.9781;-.7282,-.0147,1.8324;-1.4908,-2.2795,1.4479;-.6289,-1.6112,-1.4912;.0869,-.9581,-1.6767;1.2583,.2808,-1.904;1.2322,.9458,-1.1756;-1.2665,-1.5122,-2.204;2.1849,.0619,-2.0354;-1.4634,-1.3947,1.0743;-1.1911,-1.5012,.132;1.1172,2.0038,.1741;.7321,2.8763,.0533;.6302,1.5922,.9268; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 5H2O-solo/ CONF9 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 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 0 1 1 1 0 1 0 1 1 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.8923282660 15 15 15 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) -0.0094948932 0.000000 0.960979 0.000000 0.985443 1.558582 0.000000 3.383481 3.618825 2.420423 0.000000 4.385520 5.028186 3.688564 3.134911 0.000000 4.231266 4.894228 3.724034 3.741396 0.986593 0.000000 4.370264 5.010669 4.242013 5.034624 2.704020 1.720088 0.000000 3.659321 4.306913 3.716677 4.969831 3.178348 2.277666 0.986740 0.000000 5.033479 5.758469 4.338748 3.738339 0.961395 1.554502 3.111105 3.652737 0.000000 4.914400 5.427757 4.842750 5.579040 3.318603 2.360255 0.961136 1.558335 3.797102 0.000000 2.718810 3.172001 1.737726 0.960792 2.706498 3.187789 4.368671 4.219715 3.286278 5.010193 0.000000 3.197454 3.761844 2.305546 1.557898 1.721309 2.280236 3.649691 3.683720 2.337205 4.305581 0.986645 0.000000 2.705497 3.298329 3.198403 5.173982 4.346365 3.641430 2.703246 1.718782 4.868188 3.129398 4.361141 4.197031 0.000000 3.124190 3.778851 3.695364 5.785138 4.937216 4.255806 3.293148 2.342409 5.324319 3.793972 4.909600 4.782013 0.961309 0.000000 1.720739 2.346809 2.290777 4.445199 4.206451 3.684751 3.182426 2.280345 4.799596 3.678785 3.650560 3.676696 0.986420 1.556347 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.9784,1.1858,.0527;-2.5453,1.4302,.7891;-1.958,.2007,.0324;-2.1454,-2.1579,.5423;.9215,-2.1003,-.1047;1.4572,-1.284,.0367;2.2806,.2173,.2008;1.6753,.9831,.0569;1.2906,-2.5253,-.884;2.7831,.4171,.9954;-1.721,-1.5194,-.0367;-.7677,-1.7709,-.0735;.5094,2.226,-.1672;.5265,2.7431,-.9774;-.4132,1.8887,-.0778; 2.0603426 2.0499472 1.0489210 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= 170 RedAO= T EigKep= 9.22D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.366846110278 -382.366846110 1 3.811495204549e+02 -1.312571334469e+03 3.451721345308e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 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. 1 Singlet-A 7.7126 160.75 0.0282 0.000 25 26 0.66337 25 27 -0.19132 -382.083412186 2 Singlet-A 7.8941 157.06 0.0343 0.000 23 26 0.18156 23 28 0.11272 24 26 0.62017 24 27 0.11825 24 28 0.12287 3 Singlet-A 7.9076 156.79 0.0682 0.000 22 28 -0.11404 23 26 0.63075 23 27 0.11556 24 26 -0.18413 24 28 0.10073 4 Singlet-A 7.9190 156.57 0.0430 0.000 22 26 0.64687 22 27 0.14352 23 28 -0.12586 5 Singlet-A 8.0122 154.74 0.1103 0.000 21 26 0.63115 21 27 -0.17008 25 28 0.17610 25 30 0.10762 6 Singlet-A 8.6426 143.46 0.0019 0.000 21 30 -0.13637 25 26 0.22723 25 27 0.61291 25 28 -0.13738 7 Singlet-A 8.6869 142.73 0.0040 0.000 20 26 0.25806 21 26 -0.19640 21 27 -0.18033 22 27 -0.10274 23 27 0.11340 23 28 0.12555 24 28 0.10029 25 27 0.10681 25 28 0.46801 25 30 0.17364 8 Singlet-A 8.7557 141.60 0.0049 0.000 22 26 -0.13703 22 27 0.27148 22 29 -0.15121 23 27 -0.19239 23 29 0.11364 24 26 -0.20545 24 27 0.46191 24 29 -0.12704 25 28 0.12871 9 Singlet-A 8.7644 141.46 0.0050 0.000 21 26 0.16826 22 26 0.11377 22 27 -0.16068 23 27 0.22032 23 28 0.27761 24 26 -0.12682 24 27 0.19116 24 28 0.32543 24 29 0.12052 24 30 -0.14392 25 28 -0.22731 25 30 -0.11574 10 Singlet-A 8.7938 140.99 0.0042 0.000 22 26 0.12554 22 28 0.34393 22 29 -0.15627 23 26 0.21401 23 27 -0.19515 23 28 0.34818 23 29 -0.18762 24 28 -0.24305 11 Singlet-A 8.9150 139.07 0.0045 0.000 20 26 0.28226 21 28 0.10186 22 27 0.19607 22 28 0.17025 23 27 0.42864 23 28 -0.17562 24 27 0.20112 24 28 -0.21684 25 28 -0.10825 12 Singlet-A 8.9338 138.78 0.0230 0.000 20 26 0.18008 21 27 -0.28325 22 27 0.38725 23 27 -0.10314 24 27 -0.27601 24 28 0.24488 25 28 -0.21779 13 Singlet-A 8.9542 138.47 0.0051 0.000 20 26 -0.13537 21 27 0.34202 22 27 0.33917 23 27 0.23148 23 28 0.27244 24 27 -0.21871 25 28 0.19623 14 Singlet-A 8.9751 138.14 0.0038 0.000 20 26 0.13818 21 27 0.29876 22 28 0.36678 23 27 -0.16774 23 28 -0.23375 24 28 0.34524 15 Singlet-A 9.0267 137.35 0.0131 0.000 20 26 0.38968 21 27 0.19468 21 28 0.30685 22 28 -0.34267 23 27 -0.18048 24 28 -0.10863 16 Singlet-A 9.0738 136.64 0.0079 0.000 20 26 -0.30422 21 27 -0.11590 21 28 0.56223 21 30 0.11099 25 27 0.12686 17 Singlet-A 9.4633 131.02 0.0155 0.000 20 27 -0.12786 21 27 0.24518 24 29 -0.14042 25 28 -0.15550 25 29 0.16388 25 30 0.53978 18 Singlet-A 9.4965 130.56 0.0016 0.000 22 27 0.17823 22 29 0.23298 22 30 -0.11664 23 27 -0.10681 23 29 -0.29615 24 27 0.14188 24 29 0.40834 24 30 -0.17971 25 29 0.10291 25 30 0.17286 19 Singlet-A 9.5215 130.22 0.0152 0.000 19 26 0.13348 20 28 0.12723 22 28 0.19842 22 29 0.34611 22 30 0.10698 23 28 0.12298 23 29 0.42168 24 28 -0.14728 24 30 -0.21075 20 Singlet-A 9.5464 129.88 0.0019 0.000 22 29 0.39151 22 30 -0.17661 23 28 0.20167 23 30 0.31366 24 27 0.13451 24 28 0.10187 24 29 -0.15315 24 30 0.28124 25 29 -0.12965 PT1682S Sat Apr 22 00:26:05 2023 -19.12472 -19.12353 -19.12322 -19.12298 -19.12243 -1.02563 -1.01662 -1.01581 -1.00094 -0.99997 -0.54497 -0.54002 -0.53801 -0.53412 -0.53262 -0.43303 -0.43028 -0.38867 -0.38671 -0.35902 -0.32626 -0.32202 -0.32099 -0.32025 -0.31513 0.00577 0.03652 0.03849 0.06570 0.06739 0.11453 0.12287 0.12706 0.12923 0.14401 0.14967 0.16046 0.17322 0.18713 0.20379 0.20596 0.21196 0.22817 0.23625 0.24392 0.24950 0.27610 0.28232 0.29026 0.29517 0.29892 0.30919 0.33132 0.34974 0.37108 0.48634 0.48942 0.49524 0.50914 0.51197 0.56618 0.59188 0.59494 0.62648 0.63241 0.89006 0.93780 0.94680 0.95734 0.97104 0.98635 1.02611 1.02944 1.03236 1.03751 1.07330 1.07698 1.07749 1.08360 1.11734 1.23745 1.25987 1.26919 1.28792 1.29382 1.29712 1.30112 1.32592 1.35629 1.35966 1.36699 1.39358 1.41450 1.42576 1.45410 1.54174 1.58420 1.59839 1.61281 1.61929 1.70222 1.74853 1.76191 1.77823 1.80643 2.01742 2.02394 2.02696 2.02765 2.03294 2.30693 2.30902 2.31525 2.31650 2.32642 2.46107 2.49009 2.49341 2.50104 2.50747 2.67777 2.68335 2.70000 2.73358 2.73802 3.10276 3.10879 3.11246 3.11661 3.12218 3.13682 3.14021 3.17811 3.18472 3.20344 3.29684 3.30655 3.31249 3.31410 3.32161 3.65152 3.68825 3.70623 3.72541 3.74760 3.88258 3.88856 3.89481 3.90739 3.91149 4.95052 4.97090 4.97527 4.97766 4.98762 5.37711 5.38174 5.38810 5.39311 5.40491 5.65037 5.65640 5.65970 5.67034 5.67568 49.85578 49.85919 49.90845 49.91061 49.92342 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.700752 0.267139 0.436283 0.270417 -0.694034 0.428869 -0.701445 0.431730 0.266193 0.268942 -0.704497 0.430551 -0.699994 0.268314 0.432283 -0.00000 -0.2125 -0.1230 0.9476 0.9789 -29.6597 -29.6944 -30.0273 0.7090 -4.7636 -0.2262 0.1341 0.0994 -0.2335 0.7090 -4.7636 -0.2262 -5.7598 -4.8993 0.3046 -5.1064 -1.9916 26.1249 4.3954 2.7984 -14.1455 4.9849 -528.6753 -531.8645 -39.7789 5.0174 -8.2094 10.4337 -16.4173 -2.7935 -0.2940 -162.5557 -82.9815 -81.0951 13.8899 -42.6955 -2.3457 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-BOHRIO LAMSABHI 22-Apr-2023 0 Electronic spectrum 5H2O-solo/ CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3668461 RMSD=1.666e-09 PG=C01 [X(H10O5)] 0 -0.2718606836 0.7961458792 2.1570173882 0 0.1637100525 0.5519893657 2.9780817514 0 -0.728197951 -0.0147147322 1.832426733 0 -1.4907585503 -2.2794600703 1.4478796086 0 -0.628920262 -1.611248864 -1.4912349609 0 0.0868646854 -0.9580942418 -1.676723458 0 1.2583049211 0.2807597955 -1.9040390174 0 1.2321737177 0.9458154648 -1.1755651697 0 -1.2664531092 -1.5121715319 -2.2039873882 0 2.184917768 0.0618679051 -2.0354051115 0 -1.4634101241 -1.3947025283 1.0742795967 0 -1.1910514429 -1.5012457544 0.1319756505 0 1.1172045414 2.0037858964 0.1741361736 0 0.7321504467 2.8762832155 0.0533170137 0 0.6302267919 1.5921884826 0.9267749355 Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.2719,.7961,2.157;.1637,.552,2.9781;-.7282,-.0147,1.8324;-1.4908,-2.2795,1.4479;-.6289,-1.6112,-1.4912;.0869,-.9581,-1.6767;1.2583,.2808,-1.904;1.2322,.9458,-1.1756;-1.2665,-1.5122,-2.204;2.1849,.0619,-2.0354;-1.4634,-1.3947,1.0743;-1.1911,-1.5012,.132;1.1172,2.0038,.1741;.7321,2.8763,.0533;.6302,1.5922,.9268; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 5H2O-solo/ CONF9 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 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 0 1 1 1 0 1 0 1 1 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 285 A 285 400 315 25 25 203.8923282660 15 15 15 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) -0.0094948932 0.000000 0.960979 0.000000 0.985443 1.558582 0.000000 3.383481 3.618825 2.420423 0.000000 4.385520 5.028186 3.688564 3.134911 0.000000 4.231266 4.894228 3.724034 3.741396 0.986593 0.000000 4.370264 5.010669 4.242013 5.034624 2.704020 1.720088 0.000000 3.659321 4.306913 3.716677 4.969831 3.178348 2.277666 0.986740 0.000000 5.033479 5.758469 4.338748 3.738339 0.961395 1.554502 3.111105 3.652737 0.000000 4.914400 5.427757 4.842750 5.579040 3.318603 2.360255 0.961136 1.558335 3.797102 0.000000 2.718810 3.172001 1.737726 0.960792 2.706498 3.187789 4.368671 4.219715 3.286278 5.010193 0.000000 3.197454 3.761844 2.305546 1.557898 1.721309 2.280236 3.649691 3.683720 2.337205 4.305581 0.986645 0.000000 2.705497 3.298329 3.198403 5.173982 4.346365 3.641430 2.703246 1.718782 4.868188 3.129398 4.361141 4.197031 0.000000 3.124190 3.778851 3.695364 5.785138 4.937216 4.255806 3.293148 2.342409 5.324319 3.793972 4.909600 4.782013 0.961309 0.000000 1.720739 2.346809 2.290777 4.445199 4.206451 3.684751 3.182426 2.280345 4.799596 3.678785 3.650560 3.676696 0.986420 1.556347 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.9784,1.1858,.0527;-2.5453,1.4302,.7891;-1.958,.2007,.0324;-2.1454,-2.1579,.5423;.9215,-2.1003,-.1047;1.4572,-1.284,.0367;2.2806,.2173,.2008;1.6753,.9831,.0569;1.2906,-2.5253,-.884;2.7831,.4171,.9954;-1.721,-1.5194,-.0367;-.7677,-1.7709,-.0735;.5094,2.226,-.1672;.5265,2.7431,-.9774;-.4132,1.8887,-.0778; 2.0603426 2.0499472 1.0489210 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= 285 RedAO= T EigKep= 6.06D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 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= 315 315 315 315 315 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.370956075675 -382.382452303718 -0.011496228043 -382.382519963432 -0.000067659715 -382.382554123196 -0.000034159764 -382.382564237954 -0.000010114758 -382.382564296954 -0.000000059000 -382.382564298978 -0.000000002024 -382.382564299885 -0.000000000907 -382.382564299929 -0.000000000044 -382.382564300 9 3.811080330888e+02 -1.312604189346e+03 3.452307585842e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 820798254 LenY= 820698588 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. PT380.700S Sat Apr 22 00:27:56 2023 -19.12412 -19.12296 -19.12257 -19.12236 -19.12172 -1.02392 -1.01488 -1.01403 -0.99909 -0.99811 -0.54308 -0.53815 -0.53613 -0.53237 -0.53081 -0.43274 -0.42995 -0.38862 -0.38666 -0.35939 -0.32616 -0.32186 -0.32106 -0.32034 -0.31525 0.00474 0.03537 0.03736 0.06432 0.06644 0.11422 0.12351 0.12677 0.12869 0.14261 0.14848 0.15936 0.17189 0.18595 0.20073 0.20379 0.20689 0.22552 0.23481 0.24215 0.24760 0.26875 0.27466 0.28802 0.29220 0.29556 0.30370 0.32421 0.34386 0.36318 0.46506 0.47209 0.47609 0.48981 0.49313 0.52531 0.55834 0.56116 0.57561 0.58714 0.58816 0.60646 0.61487 0.63699 0.66205 0.69574 0.69990 0.71487 0.76714 0.77962 0.79012 0.80241 0.81245 0.82025 0.83661 0.84836 0.85237 0.86791 0.86936 0.89059 0.91283 0.93203 0.94122 0.94478 0.95482 1.00173 1.01376 1.02850 1.03443 1.05368 1.07919 1.08689 1.10026 1.11669 1.12236 1.13229 1.13414 1.14605 1.14954 1.15914 1.18198 1.19146 1.19484 1.20482 1.25048 1.26648 1.28126 1.29562 1.30722 1.33225 1.36165 1.38443 1.44094 1.47849 1.48655 1.49637 1.52023 1.55889 1.56643 1.57931 1.59030 1.60513 1.65048 1.67711 1.70527 1.75739 1.80628 1.86793 1.88391 1.89403 2.16727 2.17537 2.18644 2.20778 2.21324 2.67859 2.69720 2.70327 2.72677 2.75067 2.76634 2.77240 2.83149 2.83887 2.87682 3.02825 3.11167 3.13192 3.14136 3.15211 3.16324 3.16454 3.20556 3.28507 3.29023 3.31385 3.32712 3.33025 3.33725 3.35459 3.38866 3.40925 3.41772 3.42296 3.43054 3.51519 3.51627 3.53374 3.53924 3.54921 3.75832 3.77078 3.79316 3.79853 3.82586 3.98120 3.99226 3.99659 4.01405 4.01765 4.12249 4.14730 4.18785 4.21221 4.25658 4.27608 4.28233 4.30550 4.31861 4.35132 4.63172 4.63960 4.64728 4.64954 4.65439 4.81230 4.82329 4.84405 4.84517 4.87806 5.08257 5.08844 5.10276 5.11069 5.11251 5.12205 5.14712 5.17528 5.19159 5.20069 5.25208 5.25689 5.26519 5.26848 5.27805 5.37970 5.38833 5.39056 5.41789 5.42860 5.46577 5.48152 5.48617 5.50180 5.50804 5.54528 5.57829 5.58262 5.58699 5.59169 5.59648 5.61932 5.62919 5.70349 5.70694 5.78185 5.78416 5.79859 5.85691 5.86815 6.92336 6.93108 6.97560 6.99134 7.00291 7.00375 7.00874 7.04749 7.06267 7.09053 14.36671 14.37189 14.37507 14.37955 14.38085 14.39237 14.40578 14.40956 14.41965 14.42407 14.43655 14.43858 14.44681 14.45354 14.46911 14.65405 14.65642 14.65769 14.66414 14.66990 15.06357 15.06559 15.06740 15.06928 15.07803 49.98993 49.99945 50.01267 50.01715 50.01855 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.695733 0.226222 0.466750 0.225476 -0.709780 0.478710 -0.710456 0.480721 0.231066 0.229782 -0.697336 0.474425 -0.712256 0.231062 0.481346 -0.00000 -0.1981 -0.1066 0.8691 0.8978 -29.4193 -29.4582 -29.9311 0.6614 -4.4808 -0.2231 0.1836 0.1447 -0.3283 0.6614 -4.4808 -0.2231 -5.5053 -4.6973 0.2482 -4.8898 -1.8948 24.9746 4.2621 2.7460 -13.5308 4.8550 -526.7830 -529.6428 -39.3612 4.7634 -7.4987 10.1428 -16.2390 -2.5728 -0.2483 -162.3250 -82.5271 -80.7186 13.6295 -41.4011 -2.3607 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-BOHRIO LAMSABHI 22-Apr-2023 0 Single Point 5H2O-solo/ CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3825643 RMSD=3.466e-09 Dipole=0.212103,-0.2270375,0.1679966 Quadrupole=-2.2736667,0.5445492,1.7291175,0.8404216,1.543552,-2.0237111 PG=C01 [X(H10O5)] 0 -0.2718606836 0.7961458792 2.1570173882 0 0.1637100525 0.5519893657 2.9780817514 0 -0.728197951 -0.0147147322 1.832426733 0 -1.4907585503 -2.2794600703 1.4478796086 0 -0.628920262 -1.611248864 -1.4912349609 0 0.0868646854 -0.9580942418 -1.676723458 0 1.2583049211 0.2807597955 -1.9040390174 0 1.2321737177 0.9458154648 -1.1755651697 0 -1.2664531092 -1.5121715319 -2.2039873882 0 2.184917768 0.0618679051 -2.0354051115 0 -1.4634101241 -1.3947025283 1.0742795967 0 -1.1910514429 -1.5012457544 0.1319756505 0 1.1172045414 2.0037858964 0.1741361736 0 0.7321504467 2.8762832155 0.0533170137 0 0.6302267919 1.5921884826 0.9267749355