Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF93 water EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 35 35 238 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(H14O7)] C1[X(H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.0449,2.4692,.7396;-.7832,2.006,.506;.3371,2.0278,1.544;1.0219,1.6377,-.5788;.3537,-2.5403,.6713;.7044,-3.1245,1.3506;-2.0699,.8162,.016;-1.849,.1631,.7286;1.1259,-1.9897,.3907;-2.9996,1.0365,.1347;1.4139,1.1077,-1.3009;.6344,.7284,-1.7569;2.4435,-1.0374,-.083;2.8667,-1.5357,-.7894;2.0746,-.2331,-.5301;-1.2753,-.8356,1.9523;-.6823,-1.48,1.4926;-.6749,-.2465,2.4204;-.938,.1071,-2.3938;-1.1856,.8052,-3.0081;-1.4351,.3153,-1.5768; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071482/Gau-28609.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071482/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF9 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-solo/ CONF93 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 4 5 5 5 7 7 7 8 9 11 11 12 13 13 16 16 19 19 2 3 4 7 11 6 9 17 8 10 21 16 13 12 15 19 14 15 17 18 20 21 0.9772 0.9629 1.8396 1.8197 0.9777 0.9621 0.989 1.6948 0.9915 0.9627 1.7864 1.6805 1.6933 0.9795 1.6818 1.8067 0.9625 0.9914 0.989 0.9626 0.9622 0.9787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 6 6 9 2 2 2 8 8 10 4 4 12 9 9 14 8 8 17 12 12 20 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 4 4 9 17 17 8 10 21 10 21 21 12 15 15 14 15 15 17 18 18 20 21 21 103.8632 93.6976 103.317 104.6946 105.102 105.4512 94.5641 120.004 99.9118 106.0979 112.1451 121.1457 103.5776 104.5493 102.5526 104.8498 107.0321 104.6372 104.6799 101.7285 104.5173 101.5103 94.279 104.3536 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 1 7 5 11 11 5 7 1 1 7 5 11 11 5 7 2 4 8 9 12 15 17 21 2 4 8 9 12 15 17 21 7 11 16 13 19 13 16 19 7 11 16 13 19 13 16 19 9 5 1 1 2 8 4 4 9 5 1 1 2 8 4 4 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 166.9534 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.2216 172.479 179.6103 171.9009 179.0308 178.0299 169.9041 182.1205 172.7405 181.9801 179.8277 180.9648 178.7976 179.7929 179.3982 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 3 3 3 4 4 4 2 2 3 3 6 6 17 17 6 6 9 9 2 2 10 10 21 21 2 2 8 8 10 10 4 4 12 12 4 4 15 15 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 7 7 7 7 7 7 11 11 11 11 13 13 13 13 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 13 13 13 13 19 19 19 19 8 10 21 8 10 21 12 15 12 15 14 15 14 15 8 18 8 18 17 18 17 18 17 18 12 20 12 20 12 20 9 14 9 14 20 21 20 21 -7.212 103.9379 -119.8484 95.7982 -153.052 -16.8382 11.4802 -93.6822 115.8964 10.734 88.6264 -160.5705 -160.8452 -50.0421 179.6113 73.5529 69.3276 -36.7307 -97.5502 10.0744 140.3564 -112.0189 3.0895 110.7142 20.3671 -80.9545 -77.1703 -178.4919 153.7539 52.4324 72.1821 -177.278 -35.4955 75.0444 86.722 -18.2767 -166.1247 88.8766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 245 A 238 A 364 245 382.3908612647 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.53D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 20 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00124 0.00231 0.00311 0.00368 0.00410 0.00538 0.00595 0.00977 0.01003 0.01161 0.01473 0.01685 0.01715 0.01860 0.01936 0.03709 0.03885 0.03981 0.04250 0.04398 0.04604 0.04989 0.05397 0.05582 0.05806 0.06168 0.06426 0.06705 0.06771 0.06874 0.07133 0.07465 0.07652 0.08167 0.08353 0.08604 0.09007 0.09251 0.10990 0.11268 0.12295 0.14262 0.47510 0.47782 0.48275 0.48741 0.49252 0.49346 0.50744 0.51657 0.54810 0.54898 0.54956 0.55000 0.55032 0.57247 -6.65542350e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 1.85399 1.82436 3.48958 3.42516 1.85217 1.82362 1.86442 3.29526 1.87024 1.82364 3.39149 3.25886 3.31098 1.85331 3.28958 3.46300 1.82363 1.86869 1.86584 1.82439 1.82357 1.85581 1.82640 1.65375 1.88412 1.83815 1.92495 1.89299 1.68711 2.11915 1.72679 1.85533 1.93644 2.09676 1.80621 1.83976 1.82015 1.92235 1.86155 1.83828 1.86208 1.84914 1.83410 1.92978 1.66591 1.83481 2.97674 3.05166 3.01531 3.07861 2.98155 3.08242 3.13391 2.97602 3.21691 2.99742 3.19666 3.15641 3.19255 3.16189 3.08254 3.07360 -0.24496 1.75054 -2.19666 1.64278 -2.64490 -0.30892 0.26191 -1.60927 2.11246 0.24127 1.29676 -3.00331 -2.92560 -0.94248 -3.07782 1.24492 1.18819 -0.77226 -1.56882 0.35656 2.53457 -1.82324 0.18184 2.10722 0.30319 -1.64373 -1.42893 2.90733 2.64945 0.70252 1.31009 -2.92697 -0.57751 1.46862 1.61966 -0.25270 -2.77812 1.63270 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 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 0.00001 -0.00000 -0.00000 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 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00003 0.00000 0.00010 0.00034 -0.00002 0.00000 -0.00001 0.00004 0.00002 -0.00000 0.00059 -0.00013 0.00020 0.00002 0.00030 -0.00028 0.00000 -0.00002 -0.00001 -0.00000 -0.00001 -0.00005 -0.00000 0.00016 -0.00006 -0.00000 -0.00001 0.00003 -0.00019 0.00009 0.00002 -0.00001 0.00025 -0.00014 0.00005 -0.00022 -0.00031 -0.00030 0.00002 -0.00001 -0.00011 -0.00026 0.00006 0.00017 -0.00019 0.00007 -0.00014 -0.00014 -0.00004 0.00035 0.00028 0.00015 0.00018 0.00015 0.00017 0.00001 -0.00002 0.00009 -0.00003 0.00023 -0.00016 -0.00005 0.00071 0.00063 0.00049 0.00066 0.00057 0.00043 -0.00041 -0.00001 -0.00038 0.00002 0.00053 0.00037 0.00057 0.00041 -0.00049 -0.00024 -0.00054 -0.00028 0.00024 0.00016 0.00025 0.00017 0.00021 0.00013 -0.00036 -0.00052 -0.00022 -0.00039 -0.00031 -0.00047 -0.00055 -0.00082 -0.00044 -0.00072 0.00038 0.00031 0.00014 0.00007 0.00001 -0.00001 -0.00016 -0.00012 0.00000 -0.00000 -0.00001 -0.00019 0.00002 -0.00001 0.00022 -0.00027 0.00000 0.00000 0.00000 -0.00010 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00006 0.00000 -0.00004 0.00005 -0.00004 0.00003 -0.00009 0.00002 0.00018 -0.00007 -0.00002 -0.00000 -0.00013 -0.00009 0.00001 0.00004 0.00006 -0.00006 0.00003 0.00010 -0.00000 -0.00002 0.00030 -0.00011 0.00010 -0.00000 0.00005 -0.00038 0.00002 0.00000 0.00001 0.00007 0.00061 -0.00025 -0.00022 -0.00005 -0.00007 0.00012 0.00030 0.00035 0.00011 0.00039 0.00044 0.00021 -0.00009 0.00006 -0.00008 0.00008 -0.00053 -0.00047 -0.00063 -0.00057 0.00009 0.00011 0.00007 0.00009 0.00021 0.00021 0.00007 0.00008 0.00011 0.00012 -0.00016 -0.00026 -0.00012 -0.00022 -0.00031 -0.00041 0.00033 0.00022 0.00046 0.00035 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00000 -0.00006 0.00022 -0.00001 0.00000 -0.00002 -0.00016 0.00004 -0.00001 0.00082 -0.00040 0.00021 0.00002 0.00030 -0.00038 -0.00000 -0.00004 0.00000 -0.00001 -0.00001 -0.00007 0.00002 0.00013 -0.00000 -0.00000 -0.00006 0.00008 -0.00023 0.00012 -0.00007 0.00001 0.00044 -0.00021 0.00003 -0.00022 -0.00044 -0.00040 0.00003 0.00003 -0.00006 -0.00032 0.00010 0.00028 -0.00019 0.00006 0.00016 -0.00025 0.00007 0.00034 0.00033 -0.00023 0.00020 0.00015 0.00018 0.00008 0.00059 -0.00016 -0.00024 0.00018 -0.00022 0.00007 0.00101 0.00097 0.00060 0.00105 0.00101 0.00064 -0.00051 0.00005 -0.00046 0.00010 -0.00001 -0.00010 -0.00006 -0.00016 -0.00040 -0.00013 -0.00047 -0.00020 0.00045 0.00038 0.00032 0.00024 0.00033 0.00025 -0.00052 -0.00078 -0.00034 -0.00060 -0.00062 -0.00088 -0.00021 -0.00061 0.00002 -0.00037 0.00036 0.00029 0.00011 0.00005 1.85397 1.82436 3.48952 3.42538 1.85216 1.82362 1.86440 3.29510 1.87027 1.82363 3.39231 3.25846 3.31119 1.85333 3.28989 3.46262 1.82363 1.86865 1.86584 1.82438 1.82356 1.85574 1.82642 1.65388 1.88411 1.83815 1.92489 1.89306 1.68688 2.11926 1.72672 1.85534 1.93687 2.09655 1.80623 1.83954 1.81971 1.92195 1.86158 1.83831 1.86202 1.84882 1.83420 1.93005 1.66572 1.83487 2.97689 3.05141 3.01537 3.07896 2.98188 3.08218 3.13411 2.97617 3.21709 2.99750 3.19725 3.15626 3.19231 3.16207 3.08231 3.07367 -0.24395 1.75152 -2.19606 1.64383 -2.64389 -0.30828 0.26141 -1.60922 2.11200 0.24137 1.29676 -3.00341 -2.92566 -0.94264 -3.07823 1.24479 1.18771 -0.77245 -1.56836 0.35693 2.53489 -1.82300 0.18217 2.10746 0.30267 -1.64451 -1.42927 2.90673 2.64883 0.70164 1.30987 -2.92758 -0.57749 1.46825 1.62002 -0.25241 -2.77801 1.63275 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.001620 0.000511 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.326641e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 4 5 5 5 7 7 7 8 9 11 11 12 13 13 16 16 19 19 2 3 4 7 11 6 9 17 8 10 21 16 13 12 15 19 14 15 17 18 20 21 0.9811 0.9654 1.8466 1.8125 0.9801 0.965 0.9866 1.7438 0.9897 0.965 1.7947 1.7245 1.7521 0.9807 1.7408 1.8325 0.965 0.9889 0.9874 0.9654 0.965 0.9821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 6 6 9 2 2 2 8 8 10 4 4 12 9 9 14 8 8 17 12 12 20 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 4 4 9 17 17 8 10 21 10 21 21 12 15 15 14 15 15 17 18 18 20 21 21 104.645 94.7531 107.952 105.3181 110.2915 108.4601 96.6644 121.4183 98.938 106.3023 110.9496 120.1353 103.4881 105.4105 104.2871 110.1425 106.659 105.326 106.6892 105.9479 105.0864 110.5682 95.4496 105.127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 7 5 11 11 5 7 1 1 7 5 11 11 5 2 4 8 9 12 15 17 21 2 4 8 9 12 15 17 7 11 16 13 19 13 16 19 7 11 16 13 19 13 16 9 5 1 1 2 8 4 4 9 5 1 1 2 8 4 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 170.5545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.8473 172.7644 176.3916 170.8301 176.6094 179.56 170.5133 184.3156 171.7396 183.1551 180.8491 182.9199 181.1631 176.6163 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 3 3 3 4 4 4 2 2 3 3 6 6 17 17 6 6 9 9 2 2 10 10 21 21 2 2 8 8 10 10 4 4 12 12 4 4 15 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 7 7 7 7 7 7 11 11 11 11 13 13 13 13 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 13 13 13 13 19 19 19 8 10 21 8 10 21 12 15 12 15 14 15 14 15 8 18 8 18 17 18 17 18 17 18 12 20 12 20 12 20 9 14 9 14 20 21 20 -14.0353 100.2988 -125.8594 94.1243 -151.5417 -17.6999 15.0066 -92.2046 121.035 13.8238 74.299 -172.0769 -167.6245 -54.0003 -176.3462 71.3287 68.078 -44.2471 -89.8866 20.4291 145.2201 -104.4642 10.4189 120.7346 17.3716 -94.1789 -81.8718 166.5777 151.8022 40.2517 75.0624 -167.7032 -33.0887 84.1456 92.7998 -14.4787 -159.1748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0171536381 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.0449,2.4692,.7396;-.7832,2.006,.506;.3371,2.0278,1.544;1.0219,1.6377,-.5788;.3537,-2.5403,.6713;.7044,-3.1245,1.3506;-2.0699,.8162,.016;-1.849,.1631,.7286;1.1259,-1.9897,.3907;-2.9996,1.0365,.1347;1.4139,1.1077,-1.3009;.6344,.7284,-1.7569;2.4435,-1.0374,-.083;2.8667,-1.5357,-.7894;2.0746,-.2331,-.53;-1.2753,-.8356,1.9523;-.6823,-1.4799,1.4926;-.6749,-.2465,2.4204;-.938,.1071,-2.3938;-1.1856,.8052,-3.0081;-1.4351,.3153,-1.5768; 0.000000 0.977207 0.000000 0.962889 1.527415 0.000000 1.839621 2.137991 2.264372 0.000000 5.019467 4.689192 4.650783 4.411928 0.000000 5.665440 5.408123 5.168996 5.147984 0.962141 0.000000 2.780012 1.819683 3.097835 3.253963 4.191615 5.000721 0.000000 2.984116 2.140452 2.986820 3.482246 3.487655 4.208938 0.991536 0.000000 4.601293 4.429822 4.253548 3.756191 0.989008 1.544865 4.269292 3.687651 0.000000 3.418685 2.447444 3.755312 4.128290 4.932082 5.701862 0.962681 1.561807 5.122728 0.000000 2.809139 2.983098 3.177898 0.977685 4.280327 5.044264 3.735784 3.956941 3.540943 4.641561 0.000000 3.100080 2.960191 3.559865 1.537797 4.081594 4.950356 3.234922 3.558788 3.498855 4.108393 0.979457 0.000000 4.327354 4.474441 4.059480 3.069674 2.682331 3.071693 4.880237 4.530505 1.693340 5.828797 2.672958 3.031940 0.000000 5.132209 5.248185 4.954001 3.676705 3.075371 3.432048 5.527263 5.237199 2.151565 6.471688 3.059396 3.323441 0.962507 0.000000 3.610246 3.775429 3.525905 2.147166 3.118997 3.711386 4.310047 4.139567 2.198576 5.272632 1.681769 2.122187 0.991403 1.546468 0.000000 3.759722 3.226252 3.311528 4.219184 2.683420 3.085507 2.666323 1.680494 3.088084 3.127543 4.646669 4.455547 4.244155 5.016323 4.212767 0.000000 4.085519 3.624249 3.653265 4.112791 1.694783 2.155848 3.062397 2.155129 2.177967 3.680486 4.346650 4.143687 3.528311 4.219725 3.639576 0.989010 0.000000 3.273861 2.958084 2.639133 3.927437 3.062479 3.365942 2.975980 2.099606 3.225043 3.503496 4.477103 4.484927 4.076356 4.950503 4.032989 0.962614 1.543393 0.000000 4.045234 3.469672 4.563033 3.078666 4.251153 5.211664 2.755266 3.253121 4.050939 3.392185 2.779753 1.806728 4.252572 4.443972 3.558832 4.460009 4.205804 4.834341 0.000000 4.281192 3.735360 4.953282 3.386392 5.205712 6.165416 3.150809 3.849095 4.970541 3.636069 3.124653 2.209968 5.012137 5.179134 4.224648 5.225533 5.072641 5.552954 0.962228 0.000000 3.492215 2.760718 3.976549 2.963376 4.050729 4.997952 1.786400 2.347286 3.967747 2.428359 2.969940 2.118019 4.370894 4.748859 3.703304 3.715554 3.634749 4.107479 0.978708 1.533192 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.7664,-.1455,-1.8739;-1.8882,.3962,-1.0698;-1.054,.2986,-2.3455;-.9015,-1.4982,-.9759;2.4408,.8649,.6704;3.269,1.2208,.334;-1.7281,1.2725,.517;-.9047,1.759,.2556;2.3345,-.0029,.2079;-2.3703,1.9467,.7615;-.4432,-2.1198,-.3763;-.6625,-1.7819,.5165;2.144,-1.4835,-.5914;2.597,-2.1246,-.0345;1.1854,-1.7277,-.5257;.513,2.4274,-.3507;1.2357,1.869,.0288;.4702,2.1696,-1.2772;-1.1512,-.9479,2.0429;-2.0008,-1.3617,2.2242;-1.3808,-.1076,1.5967; 1.1280571 1.0064887 0.8078778 -19.12692 -19.12409 -19.12297 -19.12257 -19.12117 -19.12008 -19.11302 -1.02900 -1.01993 -1.01791 -1.01311 -1.00349 -1.00050 -0.99149 -0.54190 -0.53248 -0.53097 -0.53005 -0.52907 -0.52741 -0.52193 -0.43313 -0.42516 -0.41450 -0.40626 -0.39572 -0.38767 -0.37617 -0.32900 -0.32454 -0.32383 -0.32212 -0.31990 -0.31850 -0.31509 0.00398 0.04471 0.04713 0.05854 0.08048 0.09348 0.10777 0.11206 0.11497 0.13056 0.13873 0.14795 0.15623 0.15923 0.16327 0.16500 0.17811 0.19148 0.19686 0.19989 0.20621 0.21719 0.21884 0.22875 0.24361 0.24686 0.25068 0.25698 0.27042 0.27396 0.28340 0.29222 0.29417 0.31527 0.33499 0.34299 0.35697 0.36209 0.39704 0.42877 0.45081 0.46807 0.50750 0.51836 0.52353 0.52519 0.53964 0.54796 0.56285 0.60023 0.60603 0.61352 0.62624 0.63676 0.66173 0.66930 0.93023 0.94800 0.96009 0.97232 0.97266 0.98695 0.99412 0.99739 1.00857 1.01455 1.03672 1.05174 1.06090 1.06585 1.07384 1.08873 1.09392 1.10838 1.11397 1.13435 1.14669 1.20870 1.22593 1.25634 1.26953 1.27694 1.29268 1.29822 1.32386 1.33599 1.33837 1.35369 1.36823 1.37835 1.40007 1.41550 1.42651 1.45770 1.47182 1.49384 1.51221 1.54946 1.57754 1.60002 1.60258 1.63030 1.63890 1.65406 1.66123 1.70770 1.72199 1.73020 1.74974 1.78594 1.81334 1.85082 2.01422 2.02542 2.03328 2.04008 2.04917 2.08027 2.27792 2.29522 2.31869 2.32547 2.35117 2.38075 2.40711 2.46054 2.57055 2.58610 2.60921 2.63765 2.64185 2.67003 2.69797 2.71894 2.74671 2.77297 2.77595 2.78993 2.83391 2.84013 3.06963 3.08028 3.08749 3.09016 3.09448 3.10897 3.11662 3.13086 3.13867 3.15157 3.16051 3.17214 3.17383 3.18705 3.29939 3.30774 3.32970 3.33793 3.34002 3.35225 3.36720 3.65941 3.67308 3.70014 3.72049 3.73896 3.76168 3.77513 3.89598 3.90680 3.91551 3.92669 3.93259 3.93585 3.95630 4.99275 4.99873 5.00669 5.01480 5.02695 5.03963 5.05014 5.36653 5.39368 5.40618 5.41540 5.42650 5.44936 5.50190 5.65125 5.66952 5.67343 5.67994 5.68163 5.69131 5.76442 49.87166 49.88244 49.89913 49.91518 49.93250 49.94134 49.96654 1-A. -0.3684 3.2604 -0.6991 3.3548 -35.4206 -52.9570 -52.2834 -5.9885 -9.7533 -8.9610 11.4664 -6.0700 -5.3964 -5.9885 -9.7533 -8.9610 22.3828 -0.1528 -17.5751 -1.9942 12.4791 34.0362 -6.9652 13.4209 11.6290 -3.8627 -629.3809 -812.4778 -441.7715 -1.9853 -73.2585 -77.1446 -26.7885 -44.7723 -27.3036 -167.5647 -235.7874 -172.4568 -34.8936 -15.2975 7.4545 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.0744,2.5227,.6895;-.7557,2.0317,.5097;.3686,2.198,1.5498;1.0525,1.652,-.6125;.3714,-2.5553,.6413;.6899,-3.2547,1.225;-2.092,.8966,.0503;-1.9065,.2145,.7429;1.1746,-2.0418,.3874;-3.0193,1.143,.1542;1.4318,1.1116,-1.3368;.6413,.7418,-1.7844;2.5358,-1.0376,-.0694;3.0888,-1.4994,-.7114;2.1644,-.2606,-.5554;-1.3615,-.8963,1.9442;-.7123,-1.4952,1.503;-.8399,-.3768,2.5688;-.9766,.0941,-2.3509;-1.3281,.6385,-3.066;-1.4734,.3708,-1.5502; 0.000000 0.981089 0.000000 0.965412 1.540615 0.000000 1.846608 2.161652 2.332580 0.000000 5.086980 4.725311 4.839331 4.442692 0.000000 5.834737 5.526966 5.471744 5.251986 0.965019 0.000000 2.783221 1.812517 3.161737 3.301146 4.281773 5.133449 0.000000 3.042181 2.163575 3.124298 3.557928 3.587588 4.359887 0.989686 0.000000 4.704916 4.509323 4.469424 3.828644 0.986606 1.551675 4.406636 3.835356 0.000000 3.429480 2.457657 3.812928 4.174437 5.040933 5.851807 0.965028 1.564273 5.271168 0.000000 2.817799 3.006862 3.262356 0.980127 4.299282 5.116424 3.793088 4.034129 3.603160 4.694265 0.000000 3.100562 2.979639 3.648459 1.539768 4.102131 5.003013 3.295641 3.627204 3.570555 4.161635 0.980730 0.000000 4.394337 4.537582 4.217454 3.119156 2.737390 3.162001 5.017177 4.686277 1.752097 5.971886 2.728421 3.113864 0.000000 5.217942 5.360970 5.116906 3.753411 3.213882 3.547556 5.758661 5.477709 2.272797 6.711191 3.155067 3.487745 0.965025 0.000000 3.696594 3.862108 3.701478 2.213078 3.148460 3.782658 4.452309 4.299221 2.245237 5.417000 1.740773 2.198805 0.988869 1.553572 0.000000 3.914867 3.316378 3.567016 4.342585 2.730018 3.207427 2.708356 1.724513 3.188682 3.179748 4.753923 4.538419 4.389047 5.217422 4.368578 0.000000 4.174297 3.664405 3.848411 4.182668 1.743774 2.266974 3.120067 2.219638 2.259128 3.755152 4.411048 4.200381 3.637580 4.399084 3.746566 0.987359 0.000000 3.574211 3.169859 3.021329 4.221098 3.150967 3.525397 3.087409 2.195651 3.404242 3.590162 4.757104 4.732373 4.334989 5.239730 4.335907 0.965424 1.550200 0.000000 4.030791 3.462090 4.631535 3.092946 4.217818 5.174835 2.766597 3.232812 4.085105 3.398279 2.804269 1.832539 4.338564 4.664249 3.635330 4.424647 4.177143 4.944095 0.000000 4.429581 3.879922 5.159036 3.565654 5.180023 6.135282 3.218891 3.875814 5.037179 3.672061 3.290998 2.352009 5.169005 5.442818 4.394198 5.240118 5.080095 5.746271 0.964989 0.000000 3.470324 2.741706 4.042454 2.983403 4.094858 5.052272 1.794700 2.338925 4.072636 2.427188 3.005693 2.159733 4.499963 5.001479 3.823817 3.718768 3.658312 4.233958 0.982051 1.546039 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.7895,-.4723,-1.8446;-1.9221,.1481,-1.0962;-1.2021,-.0026,-2.4498;-.7697,-1.6672,-.874;2.3811,1.0887,.6144;3.2272,1.496,.392;-1.8951,1.159,.408;-1.1204,1.7206,.1551;2.4001,.199,.1884;-2.6139,1.7677,.618;-.2547,-2.2004,-.2328;-.5091,-1.8223,.6356;2.3218,-1.373,-.5812;2.8918,-1.9987,-.1177;1.4014,-1.7089,-.4469;.297,2.5177,-.4188;1.0686,2.0046,-.0779;.3084,2.3831,-1.3748;-1.0515,-.8617,2.0989;-1.819,-1.2765,2.5113;-1.4131,-.1064,1.5858; 1.0975888 0.9796033 0.7760711 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 4.30D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 -1.44940319e-01 1.28273324e+00 -2.75034550e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 0.001540853 0.002250049 -0.000947308 -0.002720326 -0.001601462 -0.001347296 0.001406501 -0.000532662 0.002761469 -0.000820959 0.001714007 0.001557302 -0.001880297 -0.000515926 -0.001263879 0.000786825 -0.002666076 0.001905481 0.000963433 0.000753855 -0.001230547 -0.000299138 -0.000335403 0.000205320 0.000703463 0.000369541 -0.000373276 -0.002382623 0.000710165 -0.000133296 0.002247141 0.000847664 -0.000786650 -0.001369068 -0.000729187 -0.001310217 0.000618828 0.000348661 0.001754447 0.002043545 -0.001591183 -0.001705883 0.000187189 0.000544800 -0.000504531 -0.002410474 -0.000913419 0.000202236 0.000764036 -0.000631605 -0.000478499 0.001596726 0.001920088 0.002422282 0.001783571 -0.002238069 -0.000896200 -0.001040658 0.001609088 -0.002942148 -0.001718568 0.000687076 0.003111194 0.003111194 0.001499974 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.357925654429 -535.357926489955 -0.000000835526 -535.357926484545 0.000000005410 -535.357926503202 -0.000000018657 -535.357926503409 -0.000000000207 -535.357926503414 -0.000000000006 -535.357926503 6 5.335108080665e+02 -2.020231345189e+03 5.743682939722e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4024S Mon Apr 24 18:49:06 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.674372 0.378935 0.300759 0.393366 -0.779899 0.322998 -0.782897 0.440413 0.449865 0.338318 -0.803613 0.398564 -0.782305 0.318611 0.459546 -0.735218 0.451777 0.304527 -0.726365 0.316091 0.410900 -0.00000 -19.12951 -19.12386 -19.12373 -19.12270 -19.12267 -19.12136 -19.11269 -1.02690 -1.01793 -1.01532 -1.01040 -1.00351 -1.00073 -0.99138 -0.54280 -0.53299 -0.53180 -0.53051 -0.52879 -0.52722 -0.51926 -0.43203 -0.42108 -0.41455 -0.40353 -0.39267 -0.38695 -0.37427 -0.33040 -0.32518 -0.32463 -0.32206 -0.32008 -0.31892 -0.31461 0.00402 0.04291 0.04793 0.05672 0.07944 0.09001 0.10693 0.11125 0.11453 0.12784 0.13735 0.14753 0.15509 0.15850 0.16232 0.16281 0.17416 0.18973 0.19015 0.19323 0.20719 0.21290 0.21670 0.22844 0.23808 0.24419 0.24683 0.25047 0.26723 0.27341 0.27855 0.28689 0.29084 0.30508 0.33339 0.34004 0.34657 0.36147 0.37830 0.41678 0.43858 0.46011 0.49568 0.51504 0.51716 0.52848 0.53574 0.54900 0.57400 0.59883 0.60151 0.60853 0.61939 0.63580 0.65058 0.66138 0.93888 0.95283 0.96526 0.96712 0.97644 0.99006 0.99613 0.99973 1.01395 1.01511 1.03772 1.05434 1.05714 1.06643 1.07192 1.08710 1.09135 1.10265 1.10986 1.13095 1.13730 1.21710 1.23289 1.25117 1.26017 1.28027 1.28876 1.29628 1.31181 1.32461 1.33597 1.34002 1.34831 1.36577 1.38959 1.40002 1.41296 1.42960 1.45289 1.48559 1.49648 1.54267 1.58520 1.58855 1.59276 1.62186 1.64518 1.64790 1.65421 1.70165 1.70963 1.72577 1.74033 1.77920 1.80780 1.84756 2.01714 2.02107 2.03699 2.03970 2.04909 2.05853 2.25716 2.27888 2.29895 2.30329 2.32903 2.35427 2.37476 2.42395 2.55184 2.56532 2.58149 2.59550 2.60475 2.62184 2.68304 2.69716 2.72549 2.74090 2.76968 2.77618 2.79392 2.80906 3.06918 3.08133 3.08692 3.09194 3.09706 3.10214 3.11355 3.12780 3.13171 3.14578 3.14940 3.16759 3.17012 3.18087 3.29251 3.30377 3.31566 3.32633 3.33284 3.33952 3.35985 3.66566 3.68373 3.70311 3.71034 3.72472 3.74469 3.75358 3.89119 3.89825 3.90616 3.91462 3.92414 3.92807 3.94078 4.98493 4.99704 5.00052 5.00557 5.02068 5.03597 5.04435 5.35871 5.38194 5.39890 5.40593 5.42414 5.44145 5.48875 5.64488 5.65713 5.66659 5.66748 5.67561 5.68336 5.73939 49.86344 49.87587 49.89144 49.90611 49.92182 49.92961 49.94977 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.686246 0.383766 0.302985 0.393925 -0.766577 0.327895 -0.765370 0.433542 0.433067 0.338607 -0.790306 0.391870 -0.767043 0.321538 0.438486 -0.735504 0.440808 0.309578 -0.739345 0.324888 0.409437 -0.00000 -1.65443734e-01 1.41463064e+00 -3.36143000e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4205 3.5956 -0.8544 3.7196 -32.0317 -53.6846 -47.8925 -6.2735 -8.6956 -10.4872 12.5046 -9.1483 -3.3562 -6.2735 -8.6956 -10.4872 29.2724 4.8865 -15.2311 5.2931 17.9516 36.0051 -14.5869 10.0469 7.1450 0.8208 -617.0735 -860.2363 -394.9008 -29.2403 -59.7440 -57.1553 -32.2506 -48.1088 -47.9707 -161.8815 -228.5868 -169.5494 -35.7096 -17.6925 8.8578 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -535.3579265 6.773E-9 9.624E-6 1.9605114,-6.196231,4.2357196,-12.2471003,3.6259676,-0.7586461 C01 [X(H14O7)] -0.9072438 -0.1999916 1.1306882 0.000003165 -0.000006564 0.000004791 -0.000002450 -0.000008303 -0.000007544 -0.000006918 0.000002051 -0.000000832 -0.000007301 0.000008498 0.000003330 0.000003385 0.000012735 -0.000004593 -0.000004722 0.000002243 0.000002830 -0.000002963 -0.000008383 0.000008730 -0.000001954 0.000002294 0.000024755 -0.000010035 -0.000014365 0.000003280 0.000002260 -0.000001814 -0.000015613 0.000003648 0.000013100 0.000003625 0.000005181 -0.000006875 0.000009672 0.000003599 0.000025236 -0.000007535 -0.000003024 -0.000004285 0.000015738 0.000007054 -0.000017590 0.000013211 0.000001205 0.000003176 -0.000021105 -0.000002436 -0.000010874 0.000002668 -0.000013982 0.000001189 -0.000007673 0.000006980 0.000004664 0.000002438 0.000005244 0.000000543 -0.000001540 0.000014062 0.000003324 -0.000028635 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.0744,2.5227,.6895;-.7557,2.0317,.5097;.3686,2.198,1.5498;1.0525,1.652,-.6125;.3714,-2.5553,.6413;.6899,-3.2547,1.225;-2.092,.8966,.0503;-1.9065,.2145,.7429;1.1746,-2.0418,.3874;-3.0193,1.143,.1542;1.4318,1.1116,-1.3368;.6413,.7418,-1.7844;2.5358,-1.0376,-.0694;3.0888,-1.4994,-.7114;2.1644,-.2606,-.5554;-1.3615,-.8963,1.9442;-.7123,-1.4952,1.503;-.8399,-.3768,2.5688;-.9766,.0941,-2.3509;-1.3281,.6385,-3.066;-1.4734,.3708,-1.5502; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF93 water EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.0744,2.5227,.6895;-.7557,2.0317,.5097;.3686,2.198,1.5498;1.0525,1.652,-.6125;.3714,-2.5553,.6413;.6899,-3.2547,1.225;-2.092,.8966,.0503;-1.9065,.2145,.7429;1.1746,-2.0418,.3874;-3.0193,1.143,.1542;1.4318,1.1116,-1.3368;.6413,.7418,-1.7844;2.5358,-1.0376,-.0694;3.0888,-1.4994,-.7114;2.1644,-.2606,-.5554;-1.3615,-.8963,1.9442;-.7123,-1.4952,1.503;-.8399,-.3768,2.5688;-.9766,.0941,-2.3509;-1.3281,.6385,-3.066;-1.4734,.3708,-1.5502; Optimization 7H2O-solo/ CONF93 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF93/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 4 5 5 5 7 7 7 8 9 11 11 12 13 13 16 16 19 19 2 3 4 7 11 6 9 17 8 10 21 16 13 12 15 19 14 15 17 18 20 21 0.9811 0.9654 1.8466 1.8125 0.9801 0.965 0.9866 1.7438 0.9897 0.965 1.7947 1.7245 1.7521 0.9807 1.7408 1.8325 0.965 0.9889 0.9874 0.9654 0.965 0.9821 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 6 6 9 2 2 2 8 8 10 4 4 12 9 9 14 8 8 17 12 12 20 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 4 4 9 17 17 8 10 21 10 21 21 12 15 15 14 15 15 17 18 18 20 21 21 104.645 94.7531 107.952 105.3181 110.2915 108.4601 96.6644 121.4183 98.938 106.3023 110.9496 120.1353 103.4881 105.4105 104.2871 110.1425 106.659 105.326 106.6892 105.9479 105.0864 110.5682 95.4496 105.127 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 1 7 5 11 11 5 7 1 1 7 5 11 11 5 7 2 4 8 9 12 15 17 21 2 4 8 9 12 15 17 21 7 11 16 13 19 13 16 19 7 11 16 13 19 13 16 19 9 5 1 1 2 8 4 4 9 5 1 1 2 8 4 4 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 170.5545 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.8473 172.7644 176.3916 170.8301 176.6094 179.56 170.5133 184.3156 171.7396 183.1551 180.8491 182.9199 181.1631 176.6163 176.1043 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 3 3 3 4 4 4 2 2 3 3 6 6 17 17 6 6 9 9 2 2 10 10 21 21 2 2 8 8 10 10 4 4 12 12 4 4 15 15 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 7 7 7 7 7 7 11 11 11 11 13 13 13 13 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 13 13 13 13 19 19 19 19 8 10 21 8 10 21 12 15 12 15 14 15 14 15 8 18 8 18 17 18 17 18 17 18 12 20 12 20 12 20 9 14 9 14 20 21 20 21 -14.0353 100.2988 -125.8594 94.1243 -151.5417 -17.6999 15.0066 -92.2046 121.035 13.8238 74.299 -172.0769 -167.6245 -54.0003 -176.3462 71.3287 68.078 -44.2471 -89.8866 20.4291 145.2201 -104.4642 10.4189 120.7346 17.3716 -94.1789 -81.8718 166.5777 151.8022 40.2517 75.0624 -167.7032 -33.0887 84.1456 92.7998 -14.4787 -159.1748 93.5467 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00019 0.00049 0.00086 0.00117 0.00140 0.00153 0.00252 0.00323 0.00357 0.00375 0.00391 0.00579 0.00619 0.00668 0.00693 0.00774 0.00947 0.00968 0.01096 0.01164 0.01244 0.01269 0.01326 0.01450 0.01561 0.01613 0.01655 0.01743 0.01809 0.01821 0.01848 0.01896 0.01915 0.02017 0.02099 0.02263 0.04435 0.05396 0.05639 0.06251 0.06492 0.06666 0.06965 0.42427 0.43151 0.43715 0.44028 0.44352 0.44929 0.46504 0.46737 0.52530 0.52626 0.52688 0.52698 0.52709 0.52728 Angle between quadratic step and forces= 65.58 degrees. 1 2 3 0.00180562 0.00000175 0.00000000 0.00000116 0.00000047 0.00000047 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 1.85399 1.82436 3.48958 3.42516 1.85217 1.82362 1.86442 3.29526 1.87024 1.82364 3.39149 3.25886 3.31098 1.85331 3.28958 3.46300 1.82363 1.86869 1.86584 1.82439 1.82357 1.85581 1.82640 1.65375 1.88412 1.83815 1.92495 1.89299 1.68711 2.11915 1.72679 1.85533 1.93644 2.09676 1.80621 1.83976 1.82015 1.92235 1.86155 1.83828 1.86208 1.84914 1.83410 1.92978 1.66591 1.83481 2.97674 3.05166 3.01531 3.07861 2.98155 3.08242 3.13391 2.97602 3.21691 2.99742 3.19666 3.15641 3.19255 3.16189 3.08254 3.07360 -0.24496 1.75054 -2.19666 1.64278 -2.64490 -0.30892 0.26191 -1.60927 2.11246 0.24127 1.29676 -3.00331 -2.92560 -0.94248 -3.07782 1.24492 1.18819 -0.77226 -1.56882 0.35656 2.53457 -1.82324 0.18184 2.10722 0.30319 -1.64373 -1.42893 2.90733 2.64945 0.70252 1.31009 -2.92697 -0.57751 1.46862 1.61966 -0.25270 -2.77812 1.63270 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 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 0.00001 -0.00000 -0.00000 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 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00072 -0.00068 0.00003 -0.00000 -0.00005 -0.00064 0.00007 -0.00001 0.00086 -0.00097 0.00040 -0.00001 0.00073 0.00000 -0.00001 -0.00009 0.00004 -0.00001 -0.00000 -0.00007 0.00003 0.00011 0.00038 0.00002 -0.00045 0.00091 0.00011 -0.00038 -0.00107 0.00010 0.00256 -0.00080 -0.00010 -0.00046 -0.00081 -0.00101 0.00102 0.00007 -0.00025 -0.00034 0.00009 0.00056 0.00013 -0.00002 0.00076 -0.00038 0.00001 0.00038 -0.00035 0.00005 -0.00004 0.00041 -0.00038 0.00007 0.00073 -0.00007 -0.00022 0.00050 -0.00064 0.00012 0.00186 0.00192 -0.00066 0.00243 0.00249 -0.00009 0.00029 0.00138 0.00036 0.00146 0.00081 0.00098 0.00075 0.00093 -0.00145 -0.00103 -0.00190 -0.00148 0.00119 0.00101 0.00142 0.00124 0.00032 0.00014 0.00025 -0.00047 0.00006 -0.00067 -0.00205 -0.00277 -0.00222 -0.00273 -0.00168 -0.00219 -0.00055 -0.00062 -0.00129 -0.00136 0.00005 -0.00001 -0.00072 -0.00068 0.00003 -0.00000 -0.00005 -0.00064 0.00007 -0.00001 0.00086 -0.00097 0.00040 -0.00001 0.00073 0.00000 -0.00001 -0.00009 0.00004 -0.00001 -0.00000 -0.00007 0.00003 0.00011 0.00038 0.00002 -0.00045 0.00091 0.00011 -0.00038 -0.00107 0.00010 0.00256 -0.00080 -0.00010 -0.00046 -0.00081 -0.00101 0.00102 0.00007 -0.00025 -0.00034 0.00009 0.00056 0.00013 -0.00002 0.00076 -0.00038 0.00001 0.00038 -0.00035 0.00005 -0.00004 0.00041 -0.00038 0.00007 0.00073 -0.00007 -0.00022 0.00050 -0.00064 0.00012 0.00186 0.00192 -0.00066 0.00243 0.00249 -0.00009 0.00029 0.00138 0.00036 0.00146 0.00081 0.00098 0.00076 0.00093 -0.00145 -0.00103 -0.00190 -0.00148 0.00119 0.00101 0.00142 0.00124 0.00032 0.00014 0.00025 -0.00047 0.00006 -0.00067 -0.00205 -0.00277 -0.00222 -0.00273 -0.00168 -0.00219 -0.00055 -0.00062 -0.00129 -0.00136 1.85404 1.82435 3.48887 3.42448 1.85220 1.82362 1.86437 3.29461 1.87031 1.82363 3.39235 3.25789 3.31138 1.85330 3.29031 3.46300 1.82362 1.86860 1.86587 1.82437 1.82357 1.85574 1.82643 1.65386 1.88450 1.83817 1.92450 1.89390 1.68722 2.11877 1.72572 1.85543 1.93899 2.09595 1.80611 1.83930 1.81935 1.92134 1.86257 1.83835 1.86182 1.84880 1.83420 1.93034 1.66604 1.83479 2.97750 3.05128 3.01531 3.07899 2.98120 3.08247 3.13387 2.97643 3.21653 2.99750 3.19739 3.15635 3.19233 3.16240 3.08190 3.07372 -0.24310 1.75246 -2.19732 1.64521 -2.64241 -0.30901 0.26220 -1.60789 2.11282 0.24273 1.29757 -3.00233 -2.92484 -0.94156 -3.07927 1.24389 1.18629 -0.77373 -1.56762 0.35757 2.53599 -1.82201 0.18217 2.10736 0.30345 -1.64420 -1.42887 2.90666 2.64740 0.69975 1.30786 -2.92970 -0.57919 1.46643 1.61911 -0.25332 -2.77942 1.63133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.005389 0.001805 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.542339e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 377.0014522766 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0163821683 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.981089 0.000000 0.965412 1.540615 0.000000 1.846608 2.161652 2.332580 0.000000 5.086980 4.725311 4.839331 4.442692 0.000000 5.834737 5.526966 5.471744 5.251986 0.965019 0.000000 2.783221 1.812517 3.161737 3.301146 4.281773 5.133449 0.000000 3.042181 2.163575 3.124298 3.557928 3.587588 4.359887 0.989686 0.000000 4.704916 4.509323 4.469424 3.828644 0.986606 1.551675 4.406636 3.835356 0.000000 3.429480 2.457657 3.812928 4.174437 5.040933 5.851807 0.965028 1.564273 5.271168 0.000000 2.817799 3.006862 3.262356 0.980127 4.299282 5.116424 3.793088 4.034129 3.603160 4.694265 0.000000 3.100562 2.979639 3.648459 1.539768 4.102131 5.003013 3.295641 3.627204 3.570555 4.161635 0.980730 0.000000 4.394337 4.537582 4.217454 3.119156 2.737390 3.162001 5.017177 4.686277 1.752097 5.971886 2.728421 3.113864 0.000000 5.217942 5.360970 5.116906 3.753411 3.213882 3.547556 5.758661 5.477709 2.272797 6.711191 3.155067 3.487745 0.965025 0.000000 3.696594 3.862108 3.701478 2.213078 3.148460 3.782658 4.452309 4.299221 2.245237 5.417000 1.740773 2.198805 0.988869 1.553572 0.000000 3.914867 3.316378 3.567016 4.342585 2.730018 3.207427 2.708356 1.724513 3.188682 3.179748 4.753923 4.538419 4.389047 5.217422 4.368578 0.000000 4.174297 3.664405 3.848411 4.182668 1.743774 2.266974 3.120067 2.219638 2.259128 3.755152 4.411048 4.200381 3.637580 4.399084 3.746566 0.987359 0.000000 3.574211 3.169859 3.021329 4.221098 3.150967 3.525397 3.087409 2.195651 3.404242 3.590162 4.757104 4.732373 4.334989 5.239730 4.335907 0.965424 1.550200 0.000000 4.030791 3.462090 4.631535 3.092946 4.217818 5.174835 2.766597 3.232812 4.085105 3.398279 2.804269 1.832539 4.338564 4.664249 3.635330 4.424647 4.177143 4.944095 0.000000 4.429581 3.879922 5.159036 3.565654 5.180023 6.135282 3.218891 3.875814 5.037179 3.672061 3.290998 2.352009 5.169005 5.442818 4.394198 5.240118 5.080095 5.746271 0.964989 0.000000 3.470324 2.741706 4.042454 2.983403 4.094858 5.052272 1.794700 2.338925 4.072636 2.427188 3.005693 2.159733 4.499963 5.001479 3.823817 3.718768 3.658312 4.233958 0.982051 1.546039 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.7895,-.4723,-1.8446;-1.9221,.1481,-1.0962;-1.2021,-.0026,-2.4498;-.7697,-1.6672,-.874;2.3811,1.0887,.6144;3.2272,1.496,.392;-1.8951,1.159,.408;-1.1204,1.7206,.1551;2.4001,.199,.1884;-2.6139,1.7677,.618;-.2547,-2.2004,-.2328;-.5091,-1.8223,.6356;2.3218,-1.373,-.5812;2.8918,-1.9987,-.1177;1.4014,-1.7089,-.4469;.297,2.5177,-.4188;1.0686,2.0046,-.0779;.3084,2.3831,-1.3748;-1.0515,-.8617,2.0989;-1.819,-1.2765,2.5113;-1.4131,-.1064,1.5858; 1.0975888 0.9796033 0.7760711 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 4.30D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.357926503420 -535.357926503 1 5.335108037966e+02 -2.020231315124e+03 5.743682681766e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6406 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068063. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 2.90D+01 1.37D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.08D-14 1.52D-09 XBig12= 1.10D+00 1.34D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.04D-02 1.29D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.13D-05 7.24D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 4.41D-08 2.26D-05. 33 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 4.76D-11 6.78D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 3.52D-14 2.17D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 351 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 76.255 -0.954 75.178 -0.268 -0.720 74.987 71.147 -0.933 69.480 -0.873 -1.093 69.715 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1726.200S Mon Apr 24 18:52:43 2023 -19.12951 -19.12386 -19.12373 -19.12270 -19.12267 -19.12136 -19.11269 -1.02690 -1.01793 -1.01532 -1.01040 -1.00351 -1.00073 -0.99138 -0.54280 -0.53299 -0.53180 -0.53051 -0.52879 -0.52722 -0.51926 -0.43203 -0.42108 -0.41455 -0.40353 -0.39267 -0.38695 -0.37427 -0.33040 -0.32518 -0.32463 -0.32206 -0.32008 -0.31892 -0.31461 0.00402 0.04291 0.04793 0.05672 0.07944 0.09001 0.10693 0.11125 0.11453 0.12784 0.13735 0.14753 0.15509 0.15850 0.16232 0.16281 0.17416 0.18973 0.19015 0.19323 0.20719 0.21290 0.21670 0.22844 0.23808 0.24419 0.24683 0.25047 0.26723 0.27341 0.27855 0.28689 0.29084 0.30508 0.33339 0.34004 0.34657 0.36147 0.37830 0.41678 0.43858 0.46011 0.49568 0.51504 0.51716 0.52848 0.53574 0.54900 0.57400 0.59883 0.60151 0.60853 0.61939 0.63580 0.65058 0.66138 0.93888 0.95283 0.96526 0.96712 0.97644 0.99006 0.99613 0.99973 1.01395 1.01511 1.03772 1.05434 1.05714 1.06643 1.07192 1.08710 1.09135 1.10265 1.10986 1.13095 1.13730 1.21710 1.23289 1.25117 1.26017 1.28027 1.28876 1.29628 1.31181 1.32461 1.33597 1.34002 1.34831 1.36577 1.38959 1.40002 1.41296 1.42960 1.45289 1.48559 1.49648 1.54267 1.58520 1.58855 1.59276 1.62186 1.64518 1.64790 1.65421 1.70165 1.70963 1.72577 1.74033 1.77920 1.80780 1.84756 2.01714 2.02107 2.03699 2.03970 2.04909 2.05853 2.25716 2.27888 2.29895 2.30329 2.32903 2.35427 2.37476 2.42395 2.55184 2.56532 2.58149 2.59550 2.60475 2.62184 2.68304 2.69716 2.72549 2.74090 2.76968 2.77618 2.79392 2.80906 3.06918 3.08133 3.08692 3.09194 3.09706 3.10214 3.11355 3.12780 3.13171 3.14578 3.14940 3.16759 3.17012 3.18087 3.29251 3.30377 3.31566 3.32633 3.33284 3.33952 3.35985 3.66566 3.68373 3.70311 3.71034 3.72472 3.74469 3.75358 3.89119 3.89825 3.90616 3.91462 3.92414 3.92807 3.94078 4.98493 4.99704 5.00052 5.00557 5.02068 5.03597 5.04435 5.35871 5.38194 5.39890 5.40593 5.42414 5.44145 5.48875 5.64488 5.65713 5.66659 5.66748 5.67561 5.68336 5.73939 49.86344 49.87587 49.89144 49.90611 49.92182 49.92961 49.94977 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.686246 0.383766 0.302985 0.393925 -0.766577 0.327895 -0.765370 0.433542 0.433067 0.338607 -0.790306 0.391870 -0.767043 0.321538 0.438486 -0.735504 0.440808 0.309578 -0.739345 0.324888 0.409436 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 O O O O O O O 0.000505 -0.005615 0.006779 -0.004511 -0.007020 0.014882 -0.005020 -0.00000 -1.65443875e-01 1.41463035e+00 -3.36142878e-01 7.62550029e+01 -9.54209964e-01 7.51783062e+01 -2.67984808e-01 -7.19937046e-01 7.49868938e+01 -12.7075 -6.5051 -0.0012 -0.0008 -0.0002 6.1835 19.7991 32.5536 37.6910 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.0032 32.4984 37.5959 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AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.0744,2.5227,.6895;-.7557,2.0317,.5097;.3686,2.198,1.5498;1.0525,1.652,-.6125;.3714,-2.5553,.6413;.6899,-3.2547,1.225;-2.092,.8966,.0503;-1.9065,.2145,.7429;1.1746,-2.0418,.3874;-3.0193,1.143,.1542;1.4318,1.1116,-1.3368;.6413,.7418,-1.7844;2.5358,-1.0376,-.0694;3.0888,-1.4994,-.7114;2.1644,-.2606,-.5554;-1.3615,-.8963,1.9442;-.7123,-1.4952,1.503;-.8399,-.3768,2.5688;-.9766,.0941,-2.3509;-1.3281,.6385,-3.066;-1.4734,.3708,-1.5502; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.0744,2.5227,.6895;-.7557,2.0317,.5097;.3686,2.198,1.5498;1.0525,1.652,-.6125;.3714,-2.5553,.6413;.6899,-3.2547,1.225;-2.092,.8966,.0503;-1.9065,.2145,.7429;1.1746,-2.0418,.3874;-3.0193,1.143,.1542;1.4318,1.1116,-1.3368;.6413,.7418,-1.7844;2.5358,-1.0376,-.0694;3.0888,-1.4994,-.7114;2.1644,-.2606,-.5554;-1.3615,-.8963,1.9442;-.7123,-1.4952,1.503;-.8399,-.3768,2.5688;-.9766,.0941,-2.3509;-1.3281,.6385,-3.066;-1.4734,.3708,-1.5502; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-solo/ CONF93 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 377.0014522766 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0163821683 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981089 0.000000 0.965412 1.540615 0.000000 1.846608 2.161652 2.332580 0.000000 5.086980 4.725311 4.839331 4.442692 0.000000 5.834737 5.526966 5.471744 5.251986 0.965019 0.000000 2.783221 1.812517 3.161737 3.301146 4.281773 5.133449 0.000000 3.042181 2.163575 3.124298 3.557928 3.587588 4.359887 0.989686 0.000000 4.704916 4.509323 4.469424 3.828644 0.986606 1.551675 4.406636 3.835356 0.000000 3.429480 2.457657 3.812928 4.174437 5.040933 5.851807 0.965028 1.564273 5.271168 0.000000 2.817799 3.006862 3.262356 0.980127 4.299282 5.116424 3.793088 4.034129 3.603160 4.694265 0.000000 3.100562 2.979639 3.648459 1.539768 4.102131 5.003013 3.295641 3.627204 3.570555 4.161635 0.980730 0.000000 4.394337 4.537582 4.217454 3.119156 2.737390 3.162001 5.017177 4.686277 1.752097 5.971886 2.728421 3.113864 0.000000 5.217942 5.360970 5.116906 3.753411 3.213882 3.547556 5.758661 5.477709 2.272797 6.711191 3.155067 3.487745 0.965025 0.000000 3.696594 3.862108 3.701478 2.213078 3.148460 3.782658 4.452309 4.299221 2.245237 5.417000 1.740773 2.198805 0.988869 1.553572 0.000000 3.914867 3.316378 3.567016 4.342585 2.730018 3.207427 2.708356 1.724513 3.188682 3.179748 4.753923 4.538419 4.389047 5.217422 4.368578 0.000000 4.174297 3.664405 3.848411 4.182668 1.743774 2.266974 3.120067 2.219638 2.259128 3.755152 4.411048 4.200381 3.637580 4.399084 3.746566 0.987359 0.000000 3.574211 3.169859 3.021329 4.221098 3.150967 3.525397 3.087409 2.195651 3.404242 3.590162 4.757104 4.732373 4.334989 5.239730 4.335907 0.965424 1.550200 0.000000 4.030791 3.462090 4.631535 3.092946 4.217818 5.174835 2.766597 3.232812 4.085105 3.398279 2.804269 1.832539 4.338564 4.664249 3.635330 4.424647 4.177143 4.944095 0.000000 4.429581 3.879922 5.159036 3.565654 5.180023 6.135282 3.218891 3.875814 5.037179 3.672061 3.290998 2.352009 5.169005 5.442818 4.394198 5.240118 5.080095 5.746271 0.964989 0.000000 3.470324 2.741706 4.042454 2.983403 4.094858 5.052272 1.794700 2.338925 4.072636 2.427188 3.005693 2.159733 4.499963 5.001479 3.823817 3.718768 3.658312 4.233958 0.982051 1.546039 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.7895,-.4723,-1.8446;-1.9221,.1481,-1.0962;-1.2021,-.0026,-2.4498;-.7697,-1.6672,-.874;2.3811,1.0887,.6144;3.2272,1.496,.392;-1.8951,1.159,.408;-1.1204,1.7206,.1551;2.4001,.199,.1884;-2.6139,1.7677,.618;-.2547,-2.2004,-.2328;-.5091,-1.8223,.6356;2.3218,-1.373,-.5812;2.8918,-1.9987,-.1177;1.4014,-1.7089,-.4469;.297,2.5177,-.4188;1.0686,2.0046,-.0779;.3084,2.3831,-1.3748;-1.0515,-.8617,2.0989;-1.819,-1.2765,2.5113;-1.4131,-.1064,1.5858; 1.0975888 0.9796033 0.7760711 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 4.30D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.357926503417 -535.357926503 1 5.335108100966e+02 -2.020231316833e+03 5.743682635859e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT47.500S Mon Apr 24 18:52:50 2023 -19.12951 -19.12386 -19.12373 -19.12270 -19.12267 -19.12136 -19.11269 -1.02690 -1.01793 -1.01532 -1.01040 -1.00351 -1.00073 -0.99138 -0.54280 -0.53299 -0.53180 -0.53051 -0.52879 -0.52722 -0.51926 -0.43203 -0.42108 -0.41455 -0.40353 -0.39267 -0.38695 -0.37427 -0.33040 -0.32518 -0.32463 -0.32206 -0.32008 -0.31892 -0.31461 0.00402 0.04291 0.04793 0.05672 0.07944 0.09001 0.10693 0.11125 0.11453 0.12784 0.13735 0.14753 0.15509 0.15850 0.16232 0.16281 0.17416 0.18973 0.19015 0.19323 0.20719 0.21290 0.21670 0.22844 0.23808 0.24419 0.24683 0.25047 0.26723 0.27341 0.27855 0.28689 0.29084 0.30508 0.33339 0.34004 0.34657 0.36147 0.37830 0.41678 0.43858 0.46011 0.49568 0.51504 0.51716 0.52848 0.53574 0.54900 0.57400 0.59883 0.60151 0.60853 0.61939 0.63580 0.65058 0.66138 0.93888 0.95283 0.96526 0.96712 0.97644 0.99006 0.99613 0.99973 1.01395 1.01511 1.03772 1.05434 1.05714 1.06643 1.07192 1.08710 1.09135 1.10265 1.10986 1.13095 1.13730 1.21710 1.23289 1.25117 1.26017 1.28027 1.28876 1.29628 1.31181 1.32461 1.33597 1.34002 1.34831 1.36577 1.38959 1.40002 1.41296 1.42960 1.45289 1.48559 1.49648 1.54267 1.58520 1.58855 1.59276 1.62186 1.64518 1.64790 1.65421 1.70165 1.70963 1.72577 1.74033 1.77920 1.80780 1.84756 2.01714 2.02107 2.03699 2.03970 2.04909 2.05853 2.25716 2.27888 2.29895 2.30329 2.32903 2.35427 2.37476 2.42395 2.55184 2.56532 2.58149 2.59550 2.60475 2.62184 2.68304 2.69716 2.72549 2.74090 2.76968 2.77618 2.79392 2.80906 3.06918 3.08133 3.08692 3.09194 3.09706 3.10214 3.11355 3.12780 3.13171 3.14578 3.14940 3.16759 3.17012 3.18087 3.29251 3.30377 3.31566 3.32633 3.33284 3.33952 3.35985 3.66566 3.68373 3.70311 3.71034 3.72472 3.74469 3.75358 3.89119 3.89825 3.90616 3.91462 3.92414 3.92807 3.94078 4.98493 4.99704 5.00052 5.00557 5.02068 5.03597 5.04435 5.35871 5.38194 5.39890 5.40593 5.42414 5.44145 5.48875 5.64488 5.65713 5.66659 5.66748 5.67561 5.68336 5.73939 49.86344 49.87587 49.89144 49.90611 49.92182 49.92961 49.94977 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.686246 0.383766 0.302985 0.393925 -0.766577 0.327895 -0.765370 0.433542 0.433067 0.338607 -0.790306 0.391870 -0.767043 0.321538 0.438486 -0.735504 0.440808 0.309578 -0.739345 0.324888 0.409437 0.00000 -0.4205 3.5956 -0.8544 3.7196 -32.0317 -53.6846 -47.8925 -6.2735 -8.6956 -10.4872 12.5046 -9.1483 -3.3562 -6.2735 -8.6956 -10.4872 29.2724 4.8865 -15.2311 5.2931 17.9516 36.0051 -14.5869 10.0469 7.1450 0.8208 -617.0735 -860.2363 -394.9008 -29.2403 -59.7440 -57.1553 -32.2506 -48.1088 -47.9707 -161.8815 -228.5868 -169.5494 -35.7096 -17.6925 8.8578 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF93water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3579265 RMSD=2.101e-09 Dipole=-0.9072438,-0.1999916,1.1306884 Quadrupole=1.960512,-6.1962318,4.2357197,-12.2471008,3.6259677,-0.7586463 PG=C01 [X(H14O7)] 0 0.0744227548 2.5227380193 0.6895421863 0 -0.7556827391 2.0317105492 0.5096722472 0 0.3686265609 2.197951896 1.54976175 0 1.0524535101 1.652003219 -0.612470959 0 0.3713576776 -2.5553390733 0.6412797305 0 0.6898774003 -3.2546899932 1.2249873849 0 -2.092019089 0.8966317021 0.0503042939 0 -1.9064794122 0.2144833119 0.7429281673 0 1.1745828425 -2.0417549386 0.3874041242 0 -3.0192754694 1.1429565177 0.154224712 0 1.4317754863 1.111589684 -1.3368445609 0 0.6413426823 0.7417585499 -1.7843619394 0 2.535778644 -1.0375937322 -0.0693788562 0 3.08879965 -1.4994422275 -0.7113575321 0 2.1643860647 -0.2606029888 -0.5553973938 0 -1.3615490186 -0.896315883 1.9442276808 0 -0.7123336788 -1.4952316124 1.502983317 0 -0.8399489089 -0.3768011813 2.5687920182 0 -0.976611709 0.0941262621 -2.350926304 0 -1.328122994 0.6385263609 -3.0659598924 0 -1.4733674764 0.3707771442 -1.5502256954 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.0744,2.5227,.6895;-.7557,2.0317,.5097;.3686,2.198,1.5498;1.0525,1.652,-.6125;.3714,-2.5553,.6413;.6899,-3.2547,1.225;-2.092,.8966,.0503;-1.9065,.2145,.7429;1.1746,-2.0418,.3874;-3.0193,1.143,.1542;1.4318,1.1116,-1.3368;.6413,.7418,-1.7844;2.5358,-1.0376,-.0694;3.0888,-1.4994,-.7114;2.1644,-.2606,-.5554;-1.3615,-.8963,1.9442;-.7123,-1.4952,1.503;-.8399,-.3768,2.5688;-.9766,.0941,-2.3509;-1.3281,.6385,-3.066;-1.4734,.3708,-1.5502; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-solo/ CONF93 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 377.0014522766 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0163821683 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981089 0.000000 0.965412 1.540615 0.000000 1.846608 2.161652 2.332580 0.000000 5.086980 4.725311 4.839331 4.442692 0.000000 5.834737 5.526966 5.471744 5.251986 0.965019 0.000000 2.783221 1.812517 3.161737 3.301146 4.281773 5.133449 0.000000 3.042181 2.163575 3.124298 3.557928 3.587588 4.359887 0.989686 0.000000 4.704916 4.509323 4.469424 3.828644 0.986606 1.551675 4.406636 3.835356 0.000000 3.429480 2.457657 3.812928 4.174437 5.040933 5.851807 0.965028 1.564273 5.271168 0.000000 2.817799 3.006862 3.262356 0.980127 4.299282 5.116424 3.793088 4.034129 3.603160 4.694265 0.000000 3.100562 2.979639 3.648459 1.539768 4.102131 5.003013 3.295641 3.627204 3.570555 4.161635 0.980730 0.000000 4.394337 4.537582 4.217454 3.119156 2.737390 3.162001 5.017177 4.686277 1.752097 5.971886 2.728421 3.113864 0.000000 5.217942 5.360970 5.116906 3.753411 3.213882 3.547556 5.758661 5.477709 2.272797 6.711191 3.155067 3.487745 0.965025 0.000000 3.696594 3.862108 3.701478 2.213078 3.148460 3.782658 4.452309 4.299221 2.245237 5.417000 1.740773 2.198805 0.988869 1.553572 0.000000 3.914867 3.316378 3.567016 4.342585 2.730018 3.207427 2.708356 1.724513 3.188682 3.179748 4.753923 4.538419 4.389047 5.217422 4.368578 0.000000 4.174297 3.664405 3.848411 4.182668 1.743774 2.266974 3.120067 2.219638 2.259128 3.755152 4.411048 4.200381 3.637580 4.399084 3.746566 0.987359 0.000000 3.574211 3.169859 3.021329 4.221098 3.150967 3.525397 3.087409 2.195651 3.404242 3.590162 4.757104 4.732373 4.334989 5.239730 4.335907 0.965424 1.550200 0.000000 4.030791 3.462090 4.631535 3.092946 4.217818 5.174835 2.766597 3.232812 4.085105 3.398279 2.804269 1.832539 4.338564 4.664249 3.635330 4.424647 4.177143 4.944095 0.000000 4.429581 3.879922 5.159036 3.565654 5.180023 6.135282 3.218891 3.875814 5.037179 3.672061 3.290998 2.352009 5.169005 5.442818 4.394198 5.240118 5.080095 5.746271 0.964989 0.000000 3.470324 2.741706 4.042454 2.983403 4.094858 5.052272 1.794700 2.338925 4.072636 2.427188 3.005693 2.159733 4.499963 5.001479 3.823817 3.718768 3.658312 4.233958 0.982051 1.546039 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.7895,-.4723,-1.8446;-1.9221,.1481,-1.0962;-1.2021,-.0026,-2.4498;-.7697,-1.6672,-.874;2.3811,1.0887,.6144;3.2272,1.496,.392;-1.8951,1.159,.408;-1.1204,1.7206,.1551;2.4001,.199,.1884;-2.6139,1.7677,.618;-.2547,-2.2004,-.2328;-.5091,-1.8223,.6356;2.3218,-1.373,-.5812;2.8918,-1.9987,-.1177;1.4014,-1.7089,-.4469;.297,2.5177,-.4188;1.0686,2.0046,-.0779;.3084,2.3831,-1.3748;-1.0515,-.8617,2.0989;-1.819,-1.2765,2.5113;-1.4131,-.1064,1.5858; 1.0975888 0.9796033 0.7760711 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 4.30D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.357926503417 -535.357926503 1 5.335108100966e+02 -2.020231316833e+03 5.743682635859e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.7858 159.24 0.0318 0.000 32 36 -0.13575 35 36 0.67193 -535.071803779 2 Singlet-A 7.8637 157.67 0.0646 0.000 31 36 0.10166 32 36 0.23997 33 36 0.44808 34 36 0.43000 35 36 0.11102 3 Singlet-A 7.8977 156.99 0.0322 0.000 32 36 -0.23497 33 36 -0.37403 34 36 0.51859 4 Singlet-A 7.9362 156.23 0.0178 0.000 31 36 -0.13264 32 36 0.56433 33 36 -0.31915 35 36 0.11605 5 Singlet-A 7.9829 155.31 0.1033 0.000 30 36 0.38387 31 36 0.53363 32 36 0.11163 33 36 -0.13655 6 Singlet-A 8.0597 153.83 0.0169 0.000 29 36 0.16739 30 36 0.53298 30 37 0.10914 31 36 -0.38126 7 Singlet-A 8.1753 151.66 0.2099 0.000 29 36 0.65533 30 36 -0.15370 8 Singlet-A 8.8667 139.83 0.0146 0.000 32 37 -0.13160 33 36 -0.10223 33 37 0.25693 34 37 0.36631 35 37 0.42106 35 38 0.11917 9 Singlet-A 8.9218 138.97 0.0222 0.000 32 37 -0.14509 32 38 0.16667 33 37 0.21043 33 38 -0.24437 34 36 -0.14288 34 37 -0.16583 34 38 0.42472 35 38 -0.21491 10 Singlet-A 8.9663 138.28 0.0363 0.000 30 37 0.23239 31 37 -0.14753 32 37 0.14729 33 37 -0.28033 33 39 0.11152 34 37 -0.23266 34 38 0.12243 35 37 0.35210 35 38 0.23132 11 Singlet-A 9.0012 137.74 0.0443 0.000 30 36 -0.11953 30 37 0.34739 31 37 -0.29681 34 37 0.28117 34 38 0.13472 35 37 -0.28454 35 38 -0.13443 12 Singlet-A 9.0607 136.84 0.0016 0.000 32 37 -0.13819 33 38 -0.17176 35 37 -0.28099 35 38 0.56677 13 Singlet-A 9.1146 136.03 0.0057 0.000 28 36 -0.11041 32 37 0.26757 32 38 0.22670 32 39 -0.14714 33 37 0.34084 33 38 0.27879 34 37 -0.13639 35 38 0.12652 35 39 0.19923 14 Singlet-A 9.1683 135.23 0.0315 0.000 29 36 -0.11344 29 37 -0.17521 31 37 0.30386 32 37 0.42270 33 38 -0.17532 34 37 0.25337 34 38 0.14442 15 Singlet-A 9.1876 134.95 0.0176 0.000 28 36 0.15056 30 37 -0.26116 31 38 0.10413 32 38 0.39807 33 37 -0.29209 33 38 0.12238 33 39 -0.15169 34 37 0.19899 34 38 0.14906 35 39 0.12608 16 Singlet-A 9.2142 134.56 0.0148 0.000 28 36 0.12055 30 37 0.25709 30 38 0.28236 31 37 0.24839 31 38 0.34688 33 38 0.22380 35 39 -0.17636 17 Singlet-A 9.2651 133.82 0.0104 0.000 30 37 0.16742 31 37 -0.12159 32 37 0.13419 32 38 0.32456 33 38 -0.27273 33 39 -0.11826 34 38 -0.29949 34 39 -0.13212 35 39 -0.32030 18 Singlet-A 9.2790 133.62 0.0017 0.000 29 37 0.16771 30 37 0.30287 31 37 0.31834 32 37 -0.16711 33 38 -0.13067 33 39 -0.10604 34 38 -0.12183 35 39 0.36926 19 Singlet-A 9.2820 133.58 0.0077 0.000 28 36 0.18491 29 37 -0.21016 30 38 0.24932 31 37 -0.20033 31 38 0.20372 32 39 0.13472 33 37 0.10854 33 38 -0.19417 34 38 -0.16585 35 39 0.35033 20 Singlet-A 9.3164 133.08 0.0218 0.000 29 37 0.47724 29 38 -0.13277 29 39 0.13932 29 40 -0.12930 31 37 -0.11786 31 38 0.19494 32 37 0.26627 32 38 -0.11365 33 38 -0.13246 PT1524.500S Mon Apr 24 18:56:02 2023 -19.12951 -19.12386 -19.12373 -19.12270 -19.12267 -19.12136 -19.11269 -1.02690 -1.01793 -1.01532 -1.01040 -1.00351 -1.00073 -0.99138 -0.54280 -0.53299 -0.53180 -0.53051 -0.52879 -0.52722 -0.51926 -0.43203 -0.42108 -0.41455 -0.40353 -0.39267 -0.38695 -0.37427 -0.33040 -0.32518 -0.32463 -0.32206 -0.32008 -0.31892 -0.31461 0.00402 0.04291 0.04793 0.05672 0.07944 0.09001 0.10693 0.11125 0.11453 0.12784 0.13735 0.14753 0.15509 0.15850 0.16232 0.16281 0.17416 0.18973 0.19015 0.19323 0.20719 0.21290 0.21670 0.22844 0.23808 0.24419 0.24683 0.25047 0.26723 0.27341 0.27855 0.28689 0.29084 0.30508 0.33339 0.34004 0.34657 0.36147 0.37830 0.41678 0.43858 0.46011 0.49568 0.51504 0.51716 0.52848 0.53574 0.54900 0.57400 0.59883 0.60151 0.60853 0.61939 0.63580 0.65058 0.66138 0.93888 0.95283 0.96526 0.96712 0.97644 0.99006 0.99613 0.99973 1.01395 1.01511 1.03772 1.05434 1.05714 1.06643 1.07192 1.08710 1.09135 1.10265 1.10986 1.13095 1.13730 1.21710 1.23289 1.25117 1.26017 1.28027 1.28876 1.29628 1.31181 1.32461 1.33597 1.34002 1.34831 1.36577 1.38959 1.40002 1.41296 1.42960 1.45289 1.48559 1.49648 1.54267 1.58520 1.58855 1.59276 1.62186 1.64518 1.64790 1.65421 1.70165 1.70963 1.72577 1.74033 1.77920 1.80780 1.84756 2.01714 2.02107 2.03699 2.03970 2.04909 2.05853 2.25716 2.27888 2.29895 2.30329 2.32903 2.35427 2.37476 2.42395 2.55184 2.56532 2.58149 2.59550 2.60475 2.62184 2.68304 2.69716 2.72549 2.74090 2.76968 2.77618 2.79392 2.80906 3.06918 3.08133 3.08692 3.09194 3.09706 3.10214 3.11355 3.12780 3.13171 3.14578 3.14940 3.16759 3.17012 3.18087 3.29251 3.30377 3.31566 3.32633 3.33284 3.33952 3.35985 3.66566 3.68373 3.70311 3.71034 3.72472 3.74469 3.75358 3.89119 3.89825 3.90616 3.91462 3.92414 3.92807 3.94078 4.98493 4.99704 5.00052 5.00557 5.02068 5.03597 5.04435 5.35871 5.38194 5.39890 5.40593 5.42414 5.44145 5.48875 5.64488 5.65713 5.66659 5.66748 5.67561 5.68336 5.73939 49.86344 49.87587 49.89144 49.90611 49.92182 49.92961 49.94977 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.686246 0.383766 0.302985 0.393925 -0.766577 0.327895 -0.765370 0.433542 0.433067 0.338607 -0.790306 0.391870 -0.767043 0.321538 0.438486 -0.735504 0.440808 0.309578 -0.739345 0.324888 0.409437 0.00000 -0.4205 3.5956 -0.8544 3.7196 -32.0317 -53.6846 -47.8925 -6.2735 -8.6956 -10.4872 12.5046 -9.1483 -3.3562 -6.2735 -8.6956 -10.4872 29.2724 4.8865 -15.2311 5.2931 17.9516 36.0051 -14.5869 10.0469 7.1450 0.8208 -617.0735 -860.2363 -394.9008 -29.2403 -59.7440 -57.1553 -32.2506 -48.1088 -47.9707 -161.8815 -228.5868 -169.5494 -35.7096 -17.6925 8.8578 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Electronicspectrum 7H2O-solo/ CONF93 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3579265 RMSD=2.101e-09 PG=C01 [X(H14O7)] 0 0.0744227548 2.5227380193 0.6895421863 0 -0.7556827391 2.0317105492 0.5096722472 0 0.3686265609 2.197951896 1.54976175 0 1.0524535101 1.652003219 -0.612470959 0 0.3713576776 -2.5553390733 0.6412797305 0 0.6898774003 -3.2546899932 1.2249873849 0 -2.092019089 0.8966317021 0.0503042939 0 -1.9064794122 0.2144833119 0.7429281673 0 1.1745828425 -2.0417549386 0.3874041242 0 -3.0192754694 1.1429565177 0.154224712 0 1.4317754863 1.111589684 -1.3368445609 0 0.6413426823 0.7417585499 -1.7843619394 0 2.535778644 -1.0375937322 -0.0693788562 0 3.08879965 -1.4994422275 -0.7113575321 0 2.1643860647 -0.2606029888 -0.5553973938 0 -1.3615490186 -0.896315883 1.9442276808 0 -0.7123336788 -1.4952316124 1.502983317 0 -0.8399489089 -0.3768011813 2.5687920182 0 -0.976611709 0.0941262621 -2.350926304 0 -1.328122994 0.6385263609 -3.0659598924 0 -1.4733674764 0.3707771442 -1.5502256954 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.0744,2.5227,.6895;-.7557,2.0317,.5097;.3686,2.198,1.5498;1.0525,1.652,-.6125;.3714,-2.5553,.6413;.6899,-3.2547,1.225;-2.092,.8966,.0503;-1.9065,.2145,.7429;1.1746,-2.0418,.3874;-3.0193,1.143,.1542;1.4318,1.1116,-1.3368;.6413,.7418,-1.7844;2.5358,-1.0376,-.0694;3.0888,-1.4994,-.7114;2.1644,-.2606,-.5554;-1.3615,-.8963,1.9442;-.7123,-1.4952,1.503;-.8399,-.3768,2.5688;-.9766,.0941,-2.3509;-1.3281,.6385,-3.066;-1.4734,.3708,-1.5502; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-solo/ CONF93 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 441 A 399 A 399 560 441 35 35 377.0014522766 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0163821683 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981089 0.000000 0.965412 1.540615 0.000000 1.846608 2.161652 2.332580 0.000000 5.086980 4.725311 4.839331 4.442692 0.000000 5.834737 5.526966 5.471744 5.251986 0.965019 0.000000 2.783221 1.812517 3.161737 3.301146 4.281773 5.133449 0.000000 3.042181 2.163575 3.124298 3.557928 3.587588 4.359887 0.989686 0.000000 4.704916 4.509323 4.469424 3.828644 0.986606 1.551675 4.406636 3.835356 0.000000 3.429480 2.457657 3.812928 4.174437 5.040933 5.851807 0.965028 1.564273 5.271168 0.000000 2.817799 3.006862 3.262356 0.980127 4.299282 5.116424 3.793088 4.034129 3.603160 4.694265 0.000000 3.100562 2.979639 3.648459 1.539768 4.102131 5.003013 3.295641 3.627204 3.570555 4.161635 0.980730 0.000000 4.394337 4.537582 4.217454 3.119156 2.737390 3.162001 5.017177 4.686277 1.752097 5.971886 2.728421 3.113864 0.000000 5.217942 5.360970 5.116906 3.753411 3.213882 3.547556 5.758661 5.477709 2.272797 6.711191 3.155067 3.487745 0.965025 0.000000 3.696594 3.862108 3.701478 2.213078 3.148460 3.782658 4.452309 4.299221 2.245237 5.417000 1.740773 2.198805 0.988869 1.553572 0.000000 3.914867 3.316378 3.567016 4.342585 2.730018 3.207427 2.708356 1.724513 3.188682 3.179748 4.753923 4.538419 4.389047 5.217422 4.368578 0.000000 4.174297 3.664405 3.848411 4.182668 1.743774 2.266974 3.120067 2.219638 2.259128 3.755152 4.411048 4.200381 3.637580 4.399084 3.746566 0.987359 0.000000 3.574211 3.169859 3.021329 4.221098 3.150967 3.525397 3.087409 2.195651 3.404242 3.590162 4.757104 4.732373 4.334989 5.239730 4.335907 0.965424 1.550200 0.000000 4.030791 3.462090 4.631535 3.092946 4.217818 5.174835 2.766597 3.232812 4.085105 3.398279 2.804269 1.832539 4.338564 4.664249 3.635330 4.424647 4.177143 4.944095 0.000000 4.429581 3.879922 5.159036 3.565654 5.180023 6.135282 3.218891 3.875814 5.037179 3.672061 3.290998 2.352009 5.169005 5.442818 4.394198 5.240118 5.080095 5.746271 0.964989 0.000000 3.470324 2.741706 4.042454 2.983403 4.094858 5.052272 1.794700 2.338925 4.072636 2.427188 3.005693 2.159733 4.499963 5.001479 3.823817 3.718768 3.658312 4.233958 0.982051 1.546039 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.7895,-.4723,-1.8446;-1.9221,.1481,-1.0962;-1.2021,-.0026,-2.4498;-.7697,-1.6672,-.874;2.3811,1.0887,.6144;3.2272,1.496,.392;-1.8951,1.159,.408;-1.1204,1.7206,.1551;2.4001,.199,.1884;-2.6139,1.7677,.618;-.2547,-2.2004,-.2328;-.5091,-1.8223,.6356;2.3218,-1.373,-.5812;2.8918,-1.9987,-.1177;1.4014,-1.7089,-.4469;.297,2.5177,-.4188;1.0686,2.0046,-.0779;.3084,2.3831,-1.3748;-1.0515,-.8617,2.0989;-1.819,-1.2765,2.5113;-1.4131,-.1064,1.5858; 1.0975888 0.9796033 0.7760711 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 399 RedAO= T EigKep= 2.51D-04 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 435 435 435 435 435 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.363439674099 -535.376910707819 -0.013471033720 -535.376972238376 -0.000061530556 -535.376984315856 -0.000012077481 -535.376991117876 -0.000006802020 -535.376991162714 -0.000000044838 -535.376991175077 -0.000000012363 -535.376991175332 -0.000000000254 -535.376991175 8 5.334649944275e+02 -2.020345945208e+03 5.745096429579e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223832 LenY= 11324028910 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT465S Mon Apr 24 18:57:01 2023 -19.12919 -19.12362 -19.12356 -19.12255 -19.12242 -19.12113 -19.11251 -1.02595 -1.01694 -1.01428 -1.00929 -1.00247 -0.99966 -0.99028 -0.54174 -0.53186 -0.53073 -0.52941 -0.52768 -0.52609 -0.51819 -0.43208 -0.42114 -0.41469 -0.40386 -0.39291 -0.38715 -0.37459 -0.33064 -0.32551 -0.32487 -0.32229 -0.32033 -0.31910 -0.31485 0.00310 0.04115 0.04632 0.05539 0.07725 0.08868 0.10572 0.10985 0.11342 0.12642 0.13610 0.14644 0.15335 0.15712 0.16086 0.16125 0.17262 0.18691 0.18817 0.19050 0.20470 0.21083 0.21336 0.22569 0.23414 0.24063 0.24211 0.24800 0.26461 0.27106 0.27355 0.28324 0.28813 0.30344 0.31906 0.32958 0.33527 0.35443 0.36753 0.39124 0.42315 0.43741 0.47212 0.49279 0.49360 0.49700 0.51283 0.52259 0.53053 0.54584 0.55679 0.56236 0.56585 0.57639 0.59504 0.59790 0.60773 0.62474 0.64336 0.64412 0.66400 0.68369 0.68941 0.71297 0.72317 0.72946 0.73885 0.76462 0.77785 0.78704 0.79002 0.81623 0.82292 0.83566 0.84275 0.85177 0.85627 0.86292 0.87234 0.87839 0.89325 0.89633 0.91765 0.92637 0.93186 0.94799 0.96118 0.97472 0.98540 0.98782 0.99223 1.01466 1.02019 1.02663 1.04232 1.04484 1.05162 1.05362 1.07136 1.08600 1.09801 1.10303 1.10799 1.11087 1.11945 1.13701 1.13921 1.14846 1.18281 1.18894 1.20107 1.20596 1.21206 1.22843 1.23385 1.23887 1.25503 1.29357 1.29910 1.30616 1.33479 1.34918 1.36709 1.37109 1.37983 1.39421 1.41345 1.45140 1.48335 1.48734 1.49993 1.51791 1.53094 1.54005 1.55232 1.56867 1.58207 1.58394 1.60036 1.62392 1.62992 1.66558 1.68439 1.70850 1.73681 1.75378 1.79745 1.85291 1.87299 1.88358 1.93786 1.98047 2.01894 2.16000 2.17999 2.21286 2.22328 2.23272 2.25886 2.27915 2.33740 2.68515 2.70067 2.71729 2.73421 2.74191 2.74507 2.76068 2.76461 2.82189 2.82709 2.85322 2.87413 2.88748 2.94313 3.09045 3.09873 3.10926 3.11916 3.15042 3.16244 3.16985 3.19559 3.22472 3.23156 3.25287 3.25833 3.28335 3.30191 3.30425 3.33464 3.34611 3.35860 3.36279 3.38169 3.41333 3.41451 3.43493 3.43853 3.46075 3.47322 3.49106 3.50557 3.52666 3.53738 3.54667 3.57290 3.57619 3.61261 3.62762 3.77738 3.79312 3.81878 3.83492 3.84790 3.86404 3.96789 4.00330 4.01635 4.02377 4.02981 4.03981 4.05844 4.11587 4.13419 4.15332 4.17906 4.20371 4.21613 4.23319 4.27810 4.28215 4.31342 4.31893 4.33951 4.34456 4.36224 4.37807 4.63259 4.63737 4.64272 4.64849 4.66198 4.66714 4.76444 4.82932 4.84400 4.84703 4.85928 4.87437 4.88158 4.89465 5.00992 5.02389 5.04434 5.05879 5.06687 5.09262 5.13672 5.14089 5.15879 5.16069 5.17663 5.19560 5.20700 5.25331 5.26424 5.28182 5.28592 5.29100 5.29637 5.31198 5.32623 5.34346 5.36303 5.37643 5.38724 5.38967 5.41400 5.42567 5.43480 5.44000 5.45044 5.46018 5.47407 5.48249 5.56431 5.57733 5.57849 5.58129 5.58469 5.59313 5.59820 5.60444 5.61694 5.65889 5.67643 5.68849 5.69744 5.72134 5.75051 5.76829 5.78021 5.81638 5.84106 5.89964 5.92154 5.95925 6.91402 6.94129 6.95365 6.95854 6.97698 6.98701 6.99779 7.00450 7.01534 7.01860 7.05699 7.07042 7.08848 7.13604 14.35894 14.36096 14.37984 14.38353 14.38524 14.38951 14.39278 14.39590 14.39704 14.40592 14.41297 14.41857 14.42127 14.43146 14.44602 14.44705 14.45685 14.46179 14.46665 14.47586 14.51306 14.65881 14.66401 14.66639 14.67546 14.68026 14.68336 14.68824 15.05289 15.05927 15.06292 15.06473 15.07381 15.07811 15.08339 50.00077 50.00617 50.01160 50.01714 50.02923 50.04644 50.06584 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.734833 0.447888 0.281755 0.439351 -0.812347 0.305235 -0.777614 0.499674 0.501618 0.297411 -0.875704 0.437231 -0.829341 0.302572 0.520526 -0.791561 0.509939 0.291295 -0.783143 0.295491 0.474557 -0.00000 -0.4235 3.4758 -0.7988 3.5914 -32.1131 -52.8509 -47.3592 -6.0420 -8.3150 -9.9922 11.9946 -8.7431 -3.2514 -6.0420 -8.3150 -9.9922 27.9819 5.0139 -14.9771 4.9677 17.3641 34.7028 -14.0437 9.1635 7.1966 0.6592 -616.8348 -847.3573 -391.3335 -28.4589 -58.1832 -55.7053 -30.5016 -45.7250 -46.9789 -162.5611 -226.6606 -168.4708 -33.1747 -16.5416 9.9273 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF93 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3769912 RMSD=8.030e-09 Dipole=-0.8856541,-0.193401,1.0838444 Quadrupole=1.9212732,-5.9235446,4.0022714,-11.727183,3.4561434,-0.7252701 PG=C01 [X(H14O7)] 0 0.0744227548 2.5227380193 0.6895421863 0 -0.7556827391 2.0317105492 0.5096722472 0 0.3686265609 2.197951896 1.54976175 0 1.0524535101 1.652003219 -0.612470959 0 0.3713576776 -2.5553390733 0.6412797305 0 0.6898774003 -3.2546899932 1.2249873849 0 -2.092019089 0.8966317021 0.0503042939 0 -1.9064794122 0.2144833119 0.7429281673 0 1.1745828425 -2.0417549386 0.3874041242 0 -3.0192754694 1.1429565177 0.154224712 0 1.4317754863 1.111589684 -1.3368445609 0 0.6413426823 0.7417585499 -1.7843619394 0 2.535778644 -1.0375937322 -0.0693788562 0 3.08879965 -1.4994422275 -0.7113575321 0 2.1643860647 -0.2606029888 -0.5553973938 0 -1.3615490186 -0.896315883 1.9442276808 0 -0.7123336788 -1.4952316124 1.502983317 0 -0.8399489089 -0.3768011813 2.5687920182 0 -0.976611709 0.0941262621 -2.350926304 0 -1.328122994 0.6385263609 -3.0659598924 0 -1.4733674764 0.3707771442 -1.5502256954