Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-solo/ CONF2 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:-2.3803,-1.6666,-.2775;-1.4961,-1.8367,.1183;-2.4857,-2.3616,-.9342;2.5528,1.8799,-.0771;-1.2072,1.9721,.6439;-1.2502,1.4861,-.2156;-1.3034,.5127,-1.6274;-1.7718,-.248,-1.2258;-2.0483,1.7776,1.0695;-.3837,.1978,-1.7062;2.6854,.9744,.222;2.0205,.8537,.9329;.1684,-1.9791,.6688;.6024,-1.6821,-.1499;.2742,-1.2104,1.2583;1.2914,-.5555,-1.5312;1.8691,.0088,-.9675;1.8423,-.8608,-2.2581;.6057,.4932,1.9375;-.0843,1.0626,1.5126;.6133,.7322,2.8695; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071459/Gau-13994.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071459/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF2 #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/ CONF2 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 R23 1 1 1 2 4 5 5 5 6 7 7 10 11 11 12 13 13 14 15 16 16 19 19 2 3 8 13 11 6 9 20 7 8 10 16 12 17 19 14 15 16 19 17 18 20 21 0.9835 0.962 1.8116 1.7589 0.9628 0.9883 0.9626 1.686 1.7157 0.9795 0.9753 1.845 0.9809 1.736 1.7722 0.9731 0.9745 1.911 1.8637 0.9849 0.9618 0.9904 0.9622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A25 A26 A27 A28 A29 2 2 3 6 6 9 6 6 8 4 4 12 2 2 14 13 13 10 10 10 14 14 17 12 12 12 15 15 20 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 14 15 16 16 16 16 16 16 19 19 19 19 19 19 3 8 8 9 20 20 8 10 10 12 17 17 14 15 15 16 19 14 17 18 17 18 18 15 20 21 20 21 21 104.3703 92.531 104.1952 104.3131 102.2261 104.1898 96.7809 102.73 103.4922 104.3263 104.2111 96.2801 97.7013 103.1932 102.7014 161.6024 163.9082 88.9649 110.6615 125.3096 97.7886 124.4468 106.1701 96.9745 101.3035 119.4854 104.1999 125.5557 106.151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 5 1 7 11 11 5 1 5 1 7 11 11 5 2 6 8 10 12 17 20 2 6 8 10 12 17 20 13 7 7 16 19 16 19 13 7 7 16 19 16 19 5 4 9 2 7 5 1 5 4 9 2 7 5 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 175.2827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.6386 176.087 169.587 168.4114 172.6608 177.3334 186.2658 174.8299 170.2238 184.628 175.7784 185.8304 174.9142 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 D39 D40 D41 D42 D43 D44 D45 D46 2 2 3 3 3 3 8 8 9 9 20 20 6 6 6 9 9 9 6 6 6 8 8 8 4 4 4 12 12 12 4 4 4 17 17 17 2 15 2 14 13 13 13 13 13 13 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 15 15 15 7 7 7 7 13 13 13 13 7 7 7 7 19 19 19 19 19 19 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 14 14 15 15 16 16 16 19 19 19 6 10 6 10 14 15 14 15 8 10 8 10 12 15 21 12 15 21 14 17 18 14 17 18 10 14 18 10 14 18 15 20 21 15 20 21 16 16 19 19 10 17 18 12 20 21 -74.9108 28.5075 -179.5885 -76.1703 70.0918 174.3695 -33.9523 70.3253 -36.6263 -141.6532 70.5579 -34.469 66.6219 -32.5296 -167.5781 174.7317 75.5802 -59.4683 76.1331 -20.4087 -152.6316 -22.0405 -118.5823 109.1948 -48.1197 -137.9392 92.9491 57.5507 -32.2688 -161.3805 136.9336 31.8663 -84.7202 32.621 -72.4463 170.9672 78.9514 -26.5088 -87.6911 13.4911 -54.4665 56.2485 172.0128 -39.4548 64.116 -173.6378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 393.5488899650 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.32D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 22 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00152 0.00259 0.00322 0.00501 0.00519 0.00723 0.00780 0.01089 0.01306 0.01404 0.01706 0.01982 0.02318 0.02574 0.03459 0.03748 0.04012 0.04089 0.04613 0.04887 0.05092 0.05369 0.05471 0.05558 0.05672 0.05779 0.06090 0.06236 0.06595 0.06864 0.07020 0.07178 0.07567 0.07687 0.08207 0.08756 0.09066 0.09925 0.10106 0.11030 0.12965 0.16307 0.45998 0.47186 0.47423 0.48010 0.48058 0.49863 0.50320 0.51179 0.53069 0.54960 0.55023 0.55069 0.55087 0.62159 -1.11247525e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A41 A42 A43 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 D39 D40 D41 D42 D43 D44 D45 D46 1.86304 1.82354 3.48427 3.36434 1.82399 1.86637 1.82401 3.30072 3.33765 1.85178 1.84914 3.47072 1.85672 3.34768 3.39129 1.84624 1.84913 3.56233 3.48508 1.86241 1.82315 1.86701 1.82337 1.83592 1.58921 1.96105 1.83531 1.78942 1.93803 1.71690 1.80271 1.81410 1.83401 1.94203 1.71692 1.73478 1.81771 1.79903 2.85565 2.91343 1.49812 1.94755 2.20648 1.68585 2.19365 1.85933 1.61009 1.77956 2.11050 1.84519 2.20505 1.85943 3.00172 3.09267 3.04844 3.00914 2.98328 3.00018 3.07947 3.23212 3.07923 2.94933 3.21643 3.05515 3.30894 2.96684 -1.37220 0.44451 3.06935 -1.39712 1.39952 -3.04925 -0.55425 1.28017 -0.84170 -2.69391 1.17379 -0.67842 1.21780 -0.41855 -2.83619 -3.12219 1.52464 -0.89300 1.34124 -0.30665 -2.65392 -0.41205 -2.05994 1.87597 -0.99819 -2.48827 1.54083 0.89278 -0.59730 -2.85138 2.56835 0.72063 -1.35439 0.59613 -1.25159 2.95658 1.45088 -0.41703 -1.52243 0.28187 -0.99632 0.94587 2.96743 -0.75195 1.04737 -3.05342 -0.00002 -0.00002 0.00000 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00000 -0.00003 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00003 -0.00001 -0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 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 -0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00005 -0.00004 0.00054 -0.00030 -0.00003 -0.00007 -0.00003 0.00006 0.00015 -0.00006 -0.00001 -0.00008 -0.00010 -0.00003 0.00059 -0.00002 -0.00000 -0.00038 -0.00056 -0.00004 -0.00002 -0.00003 -0.00001 0.00006 0.00062 -0.00006 0.00002 -0.00022 -0.00031 -0.00017 0.00017 -0.00003 0.00004 -0.00039 -0.00001 0.00009 0.00016 0.00028 -0.00027 0.00017 -0.00002 -0.00004 0.00025 -0.00001 -0.00018 -0.00006 -0.00042 0.00007 0.00026 0.00021 0.00005 -0.00015 -0.00055 -0.00008 0.00026 0.00028 -0.00010 0.00016 0.00000 0.00044 0.00007 -0.00049 -0.00003 0.00011 0.00016 0.00030 -0.00010 0.00002 -0.00039 -0.00026 -0.00043 -0.00015 -0.00044 -0.00016 0.00066 0.00070 0.00025 0.00029 -0.00008 0.00027 0.00024 -0.00029 0.00006 0.00003 -0.00004 -0.00005 -0.00011 0.00008 0.00006 0.00000 -0.00020 -0.00014 0.00014 -0.00022 -0.00016 0.00012 -0.00007 -0.00021 -0.00020 0.00036 0.00022 0.00024 0.00110 0.00084 0.00077 0.00100 -0.00075 -0.00080 -0.00097 -0.00136 -0.00139 -0.00134 0.00001 -0.00000 -0.00010 -0.00022 0.00001 0.00001 -0.00000 -0.00009 -0.00008 -0.00001 -0.00001 -0.00002 0.00002 -0.00010 -0.00013 -0.00000 -0.00002 -0.00005 0.00015 -0.00000 -0.00001 -0.00001 -0.00001 -0.00005 -0.00009 -0.00005 -0.00003 -0.00004 0.00008 -0.00001 0.00005 0.00004 -0.00013 0.00002 0.00002 0.00015 -0.00006 -0.00015 0.00003 0.00013 -0.00008 0.00006 -0.00000 0.00006 -0.00004 0.00001 0.00003 0.00001 -0.00004 0.00001 -0.00007 0.00006 0.00015 0.00020 -0.00002 -0.00002 -0.00001 -0.00020 -0.00008 0.00012 0.00001 0.00005 0.00013 0.00005 -0.00018 -0.00019 0.00008 0.00013 0.00017 0.00023 0.00003 -0.00011 0.00011 -0.00002 -0.00004 -0.00010 0.00002 -0.00004 -0.00008 -0.00008 -0.00008 -0.00012 -0.00013 -0.00013 0.00007 0.00004 -0.00005 0.00008 0.00005 -0.00005 0.00034 0.00037 0.00032 0.00018 0.00021 0.00016 -0.00030 -0.00032 -0.00037 -0.00030 -0.00032 -0.00038 -0.00010 -0.00003 0.00026 0.00035 -0.00007 -0.00001 0.00003 -0.00019 -0.00017 -0.00013 -0.00004 -0.00004 0.00044 -0.00052 -0.00003 -0.00006 -0.00003 -0.00004 0.00007 -0.00007 -0.00002 -0.00010 -0.00008 -0.00014 0.00046 -0.00002 -0.00002 -0.00043 -0.00041 -0.00004 -0.00003 -0.00004 -0.00002 0.00001 0.00053 -0.00011 -0.00002 -0.00025 -0.00023 -0.00018 0.00022 0.00001 -0.00009 -0.00037 0.00002 0.00024 0.00009 0.00013 -0.00024 0.00031 -0.00010 0.00002 0.00025 0.00005 -0.00022 -0.00005 -0.00039 0.00009 0.00023 0.00023 -0.00002 -0.00009 -0.00040 0.00012 0.00025 0.00026 -0.00011 -0.00004 -0.00007 0.00056 0.00008 -0.00045 0.00010 0.00016 -0.00002 0.00011 -0.00003 0.00015 -0.00021 -0.00004 -0.00041 -0.00025 -0.00033 -0.00018 0.00062 0.00060 0.00027 0.00025 -0.00015 0.00019 0.00016 -0.00041 -0.00007 -0.00010 0.00003 -0.00001 -0.00016 0.00015 0.00010 -0.00004 0.00014 0.00023 0.00047 -0.00004 0.00005 0.00028 -0.00037 -0.00053 -0.00058 0.00006 -0.00010 -0.00014 0.00101 0.00081 0.00103 0.00135 -0.00082 -0.00081 -0.00094 -0.00156 -0.00156 -0.00146 1.86301 1.82351 3.48471 3.36382 1.82396 1.86631 1.82398 3.30068 3.33772 1.85171 1.84912 3.47062 1.85664 3.34755 3.39175 1.84621 1.84911 3.56189 3.48467 1.86237 1.82312 1.86697 1.82335 1.83593 1.58974 1.96094 1.83529 1.78917 1.93781 1.71672 1.80293 1.81411 1.83392 1.94166 1.71694 1.73502 1.81780 1.79916 2.85541 2.91374 1.49802 1.94757 2.20673 1.68589 2.19343 1.85927 1.60970 1.77965 2.11073 1.84541 2.20502 1.85934 3.00132 3.09279 3.04869 3.00939 2.98317 3.00014 3.07940 3.23268 3.07930 2.94888 3.21653 3.05531 3.30892 2.96695 -1.37223 0.44466 3.06914 -1.39715 1.39911 -3.04950 -0.55458 1.27999 -0.84108 -2.69331 1.17406 -0.67817 1.21765 -0.41836 -2.83603 -3.12261 1.52456 -0.89310 1.34127 -0.30666 -2.65408 -0.41190 -2.05984 1.87593 -0.99805 -2.48804 1.54130 0.89274 -0.59725 -2.85110 2.56798 0.72009 -1.35497 0.59619 -1.25169 2.95643 1.45189 -0.41622 -1.52140 0.28322 -0.99714 0.94506 2.96649 -0.75351 1.04581 -3.05488 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000009 0.000990 0.000262 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.527060e-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 R23 1 1 1 2 4 5 5 5 6 7 7 10 11 11 12 13 13 14 15 16 16 19 19 2 3 8 13 11 6 9 20 7 8 10 16 12 17 19 14 15 16 19 17 18 20 21 0.9859 0.965 1.8438 1.7803 0.9652 0.9876 0.9652 1.7467 1.7662 0.9799 0.9785 1.8366 0.9825 1.7715 1.7946 0.977 0.9785 1.8851 1.8442 0.9855 0.9648 0.988 0.9649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A25 A26 A27 A28 A29 2 2 3 6 6 9 6 6 8 4 4 12 2 2 14 13 13 10 10 10 14 14 17 12 12 12 15 15 20 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 14 15 16 16 16 16 16 16 19 19 19 19 19 19 3 8 8 9 20 20 8 10 10 12 17 17 14 15 15 16 19 14 17 18 17 18 18 15 20 21 20 21 21 105.1907 91.0549 112.3599 105.1557 102.5262 111.041 98.3712 103.2878 103.9406 105.0809 111.2699 98.3722 99.3955 104.1472 103.0766 163.6168 166.9272 85.8359 111.5861 126.4218 96.5919 125.6868 106.5316 92.2512 101.9615 120.9228 105.7215 126.3398 106.5377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 1 5 1 7 11 11 5 1 5 1 7 11 11 2 6 8 10 12 17 20 2 6 8 10 12 17 13 7 7 16 19 16 19 13 7 7 16 19 16 5 4 9 2 7 5 1 5 4 9 2 7 5 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 171.9859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.197 174.6629 172.4108 170.9293 171.8978 176.4406 185.187 176.4268 168.984 184.2878 175.0473 189.5882 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 D39 D40 D41 D42 D43 D44 D45 2 2 3 3 3 3 8 8 9 9 20 20 6 6 6 9 9 9 6 6 6 8 8 8 4 4 4 12 12 12 4 4 4 17 17 17 2 15 2 14 13 13 13 13 13 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 15 15 7 7 7 7 13 13 13 13 7 7 7 7 19 19 19 19 19 19 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 14 14 15 15 16 16 16 19 19 6 10 6 10 14 15 14 15 8 10 8 10 12 15 21 12 15 21 14 17 18 14 17 18 10 14 18 10 14 18 15 20 21 15 20 21 16 16 19 19 10 17 18 12 20 -78.6215 25.4687 175.861 -80.0488 80.1866 -174.709 -31.756 73.3484 -48.2256 -154.3498 67.2535 -38.8706 69.775 -23.9813 -162.5016 -178.8885 87.3552 -51.1651 76.8472 -17.5697 -152.0585 -23.609 -118.0258 107.4853 -57.1922 -142.5673 88.2833 51.1524 -34.2227 -163.3721 147.1555 41.2888 -77.6009 34.1558 -71.711 169.3993 83.1295 -23.8942 -87.2287 16.1499 -57.0851 54.1942 170.0214 -43.0837 60.0098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0186766121 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:-2.3802,-1.6666,-.2775;-1.4961,-1.8367,.1183;-2.4857,-2.3616,-.9342;2.5528,1.8799,-.0771;-1.2072,1.9721,.6438;-1.2501,1.4861,-.2156;-1.3034,.5127,-1.6274;-1.7718,-.248,-1.2258;-2.0483,1.7776,1.0695;-.3837,.1978,-1.7062;2.6854,.9744,.222;2.0205,.8537,.9329;.1684,-1.9791,.6688;.6024,-1.6821,-.1499;.2742,-1.2104,1.2583;1.2914,-.5555,-1.5312;1.8691,.0088,-.9675;1.8423,-.8608,-2.2581;.6057,.4932,1.9375;-.0843,1.0626,1.5126;.6133,.7322,2.8695; 0.000000 0.983527 0.000000 0.962014 1.537026 0.000000 6.078830 5.499489 6.641612 0.000000 3.932512 3.855728 4.785990 3.829583 0.000000 3.349677 3.348596 4.104628 3.825762 0.988263 0.000000 2.780534 2.933332 3.184402 4.375220 2.701407 1.715671 0.000000 1.811635 2.099217 2.249947 4.954725 2.956873 2.073576 0.979469 0.000000 3.713017 3.777939 4.619394 4.742925 0.962558 1.540624 3.070521 3.073722 0.000000 3.082762 2.950474 3.400769 3.755788 3.057559 2.152248 0.975295 1.535030 3.601507 0.000000 5.734571 5.039653 6.261484 0.962768 4.040538 3.992753 4.420864 4.843269 4.875640 3.706786 0.000000 5.213778 4.502043 5.842098 1.535050 3.428165 3.523642 4.209476 4.500598 4.174624 3.629730 0.980871 0.000000 2.736553 1.758931 3.124096 4.597064 4.183845 3.847323 3.694293 3.217247 4.380272 3.268649 3.906153 3.394812 0.000000 2.985415 2.121183 3.257756 4.061654 4.154265 3.670673 3.260715 2.975080 4.525786 2.632175 3.396236 3.100655 0.973063 0.000000 3.100441 2.196766 3.707975 4.065101 3.563756 3.430333 3.712857 3.359056 3.789159 3.347228 3.414880 2.723256 0.974451 1.520977 0.000000 4.035719 3.483105 4.229006 3.104346 4.166852 3.515457 2.807686 3.093669 4.833288 1.844972 2.712552 2.930815 2.850888 1.910969 3.040556 0.000000 4.619479 3.988588 4.958200 2.182036 3.989284 3.532322 3.279309 3.659034 4.756458 2.378285 1.736011 2.085276 3.085638 2.265376 2.997358 0.984890 0.000000 4.733045 4.212352 4.768256 3.573964 5.074053 4.386679 3.489913 3.808228 5.759410 2.525915 3.198426 3.626859 3.552313 2.579941 3.866024 0.961793 1.556489 0.000000 4.299581 3.627030 5.094390 3.126083 2.673465 3.010964 4.043941 4.025956 3.073616 3.787098 2.738543 1.772205 2.812948 3.014806 1.863680 3.688048 3.204585 4.578768 0.000000 3.990512 3.513320 4.845483 3.185750 1.686036 2.127229 3.412926 3.473351 2.136562 3.346295 3.056916 2.193118 3.166665 3.281630 2.315139 3.711549 3.328192 4.650732 0.990439 0.000000 4.961751 4.314882 5.800296 3.709569 3.131299 3.682199 4.893267 4.839542 3.378916 4.713396 3.370693 2.396927 3.520247 3.866019 2.546518 4.635130 4.101543 5.508211 0.962228 1.561109 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.8259,-.191,.5832;-2.0263,-.5406,1.0368;-3.3647,-.9699,.4149;3.0253,.1125,-1.0365;-.0623,2.3381,-.613;-.5078,1.5797,-1.0635;-1.2974,.1989,-1.7066;-1.9288,.0725,-.9685;-.7792,2.8118,-.1793;-.6405,-.5085,-1.5677;2.8365,-.4574,-.2838;2.3731,.1272,.353;-.4936,-1.1669,1.6305;-.1853,-1.5669,.7989;.0601,-.3683,1.7024;.5574,-1.7686,-.9503;1.4339,-1.3566,-.7715;.7397,-2.6147,-1.3697;1.2223,1.0433,1.3416;.7523,1.5744,.6503;1.5515,1.676,1.9875; 1.3567579 0.9727893 0.8902636 -19.12629 -19.12577 -19.12514 -19.12278 -19.12087 -19.11641 -19.11354 -1.02976 -1.01910 -1.01786 -1.01206 -1.00625 -0.99736 -0.99352 -0.54320 -0.53766 -0.53041 -0.52961 -0.52863 -0.52324 -0.52115 -0.43844 -0.42529 -0.41233 -0.40129 -0.39809 -0.39041 -0.37233 -0.32777 -0.32738 -0.32460 -0.32312 -0.32094 -0.31674 -0.31477 0.00796 0.04606 0.05005 0.06455 0.07936 0.09612 0.10680 0.11319 0.11556 0.13901 0.14702 0.15151 0.15342 0.15855 0.16150 0.17357 0.18383 0.19111 0.19914 0.20608 0.21642 0.22114 0.22875 0.23382 0.24022 0.24303 0.25980 0.26848 0.27423 0.27581 0.27850 0.28261 0.28857 0.30209 0.32674 0.35596 0.36406 0.39376 0.43465 0.44434 0.46613 0.49463 0.50940 0.52796 0.53256 0.53642 0.54725 0.55501 0.56933 0.58809 0.59787 0.61725 0.64147 0.64791 0.66113 0.68390 0.91745 0.92645 0.93864 0.96050 0.98200 0.99025 1.00810 1.02085 1.02748 1.03904 1.04603 1.05321 1.06284 1.07715 1.08336 1.09346 1.09936 1.10180 1.10601 1.12393 1.13806 1.20431 1.22151 1.23225 1.25530 1.26736 1.29239 1.30725 1.32987 1.35125 1.36045 1.37865 1.38430 1.40133 1.41705 1.42656 1.45087 1.48203 1.48896 1.49242 1.51795 1.55690 1.58876 1.59544 1.60260 1.62878 1.64217 1.66736 1.68972 1.70332 1.72073 1.76179 1.76682 1.77597 1.82695 1.86137 2.01588 2.03405 2.03599 2.06091 2.06934 2.19974 2.26276 2.30982 2.31881 2.33210 2.36012 2.37576 2.42758 2.46270 2.53182 2.56733 2.62524 2.64326 2.64583 2.69675 2.71270 2.71961 2.72558 2.74991 2.78076 2.80129 2.83300 2.87231 3.06229 3.06988 3.08767 3.09670 3.09896 3.11812 3.12352 3.13751 3.15355 3.15388 3.16229 3.18083 3.18823 3.19448 3.30491 3.31080 3.31787 3.32885 3.34436 3.36848 3.39099 3.67865 3.69695 3.70137 3.71761 3.73613 3.74789 3.76186 3.90026 3.91054 3.91619 3.92492 3.94374 3.95000 3.95575 4.99363 5.01021 5.01517 5.02054 5.03137 5.04184 5.06061 5.37434 5.39496 5.41907 5.43879 5.44341 5.48043 5.49860 5.65426 5.67514 5.67931 5.68619 5.69652 5.71039 5.74417 49.87937 49.88548 49.90662 49.91994 49.93760 49.94221 49.98008 1-A. 1.8875 0.1625 0.0531 1.8952 -49.7497 -38.6253 -54.2080 6.5964 -2.4129 14.0237 -2.2220 8.9023 -6.6804 6.5964 -2.4129 14.0237 -14.1553 -10.3177 8.9871 -6.9758 -1.1749 -10.2287 31.6839 6.8779 0.9043 9.3713 -900.3652 -431.4827 -456.1686 129.6254 -17.6564 -34.7347 97.0805 -10.1525 64.1836 -194.1411 -208.7575 -147.1503 4.4590 6.4630 9.9626 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.3925,-1.7267,-.2389;-1.4832,-1.8957,.1025;-2.6058,-2.4956,-.7816;2.7114,1.8773,.0695;-1.2047,2.0301,.6199;-1.2774,1.4991,-.2096;-1.3169,.4599,-1.6373;-1.7875,-.3045,-1.2444;-2.0941,2.0352,.995;-.3916,.1517,-1.7168;2.6861,.9319,.262;1.9935,.8297,.9513;.2259,-1.9382,.5994;.64,-1.6197,-.2261;.3186,-1.1736,1.203;1.3113,-.5278,-1.6084;1.8895,.0321,-1.0396;1.8572,-.8255,-2.346;.5693,.4777,1.985;-.1194,1.0672,1.5923;.5848,.6658,2.9312; 0.000000 0.985880 0.000000 0.964978 1.549746 0.000000 6.255668 5.641880 6.936750 0.000000 4.032625 3.969537 4.940558 3.957512 0.000000 3.413167 3.415254 4.248378 4.016367 0.987641 0.000000 2.809588 2.933170 3.335938 4.598807 2.751890 1.766208 0.000000 1.843796 2.106769 2.384215 5.169757 3.043943 2.140952 0.979920 0.000000 3.970335 4.076969 4.893488 4.896268 0.965227 1.550988 3.164557 3.253160 0.000000 3.117029 2.948372 3.575605 3.974554 3.106389 2.207139 0.978524 1.542650 3.714798 0.000000 5.754230 5.040187 6.390657 0.965213 4.058708 4.031599 4.455812 4.879658 4.960344 3.741208 0.000000 5.214223 4.498330 5.934058 1.546125 3.432105 3.534740 4.218527 4.516959 4.261818 3.642356 0.982536 0.000000 2.757415 1.780331 3.199372 4.584444 4.218422 3.837894 3.624136 3.181555 4.618115 3.180216 3.795289 3.302963 0.000000 3.034389 2.166097 3.407428 4.075213 4.176137 3.661061 3.185242 2.942658 4.724906 2.534560 3.306882 3.036071 0.976986 0.000000 3.120046 2.231290 3.773294 4.039605 3.595060 3.418438 3.662006 3.343685 4.020035 3.284127 3.305109 2.623309 0.978518 1.531207 0.000000 4.126839 3.550674 4.460840 3.249615 4.223525 3.572905 2.807792 3.128057 4.994267 1.836624 2.742066 2.976554 2.835839 1.885102 3.050600 0.000000 4.697856 4.049148 5.163628 2.304447 4.039827 3.587484 3.289577 3.698046 4.901101 2.382505 1.771517 2.147212 3.055527 2.225186 2.991739 0.985543 0.000000 4.828259 4.277699 5.015458 3.724167 5.130930 4.448969 3.497092 3.843046 5.912568 2.531408 3.252203 3.691902 3.546127 2.570264 3.883763 0.964767 1.563064 0.000000 4.310131 3.659133 5.155127 3.196305 2.724151 3.044679 4.084004 4.073712 3.240332 3.838308 2.766921 1.794595 2.806125 3.048444 1.844225 3.804414 3.330070 4.702568 0.000000 4.040556 3.585811 4.950838 3.314900 1.746664 2.185077 3.497602 3.565238 2.278841 3.444182 3.107935 2.220721 3.183985 3.332117 2.316179 3.851659 3.469029 4.795802 0.987978 0.000000 4.963673 4.340428 5.827439 3.765558 3.225917 3.745332 4.952824 4.899494 3.577857 4.777198 3.407506 2.435413 3.513823 3.898118 2.537933 4.749757 4.227412 5.629543 0.964887 1.565186 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.8502,-.1599,.6647;-2.042,-.5336,1.0879;-3.4907,-.8816,.6615;3.1983,.0589,-.9167;-.0301,2.3428,-.7657;-.5181,1.5665,-1.1327;-1.3353,.1021,-1.6869;-1.9711,.005,-.9476;-.7147,2.9739,-.5113;-.674,-.6002,-1.523;2.8277,-.4853,-.211;2.3469,.1435,.3711;-.4433,-1.1215,1.6057;-.149,-1.538,.7724;.1048,-.3123,1.6544;.5582,-1.8355,-.9495;1.437,-1.4212,-.7841;.7315,-2.6981,-1.3454;1.2055,1.1335,1.3395;.7538,1.6668,.6412;1.5285,1.7604,1.998; 1.3231247 0.9621850 0.8736880 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.47D-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 7.42592482e-01 6.39508353e-02 2.09075989e-02 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 -0.002207788 0.002031879 0.000542596 0.002155099 -0.000562553 0.001291078 -0.001408234 -0.002608567 -0.002073861 0.000762954 0.002885675 -0.000822900 0.000923908 0.002103907 0.000282929 0.000132475 -0.000400864 -0.001498837 -0.001023633 0.001799192 -0.001778757 -0.001422662 -0.001359802 0.000517624 -0.002954397 0.000426663 0.001618229 0.003019957 -0.001065178 -0.000335920 0.002020099 -0.000849111 -0.000546944 -0.002039775 -0.000761168 0.001944145 -0.001172656 -0.002927403 0.000902470 0.001663874 0.001115093 -0.003025794 0.000809916 0.002915492 0.002225350 -0.003070536 -0.001111238 0.000531136 0.001121381 0.000765211 0.000614654 0.001465001 -0.001088132 -0.002455626 0.001464646 -0.002349599 -0.000765571 -0.000486653 0.000637445 0.000108957 0.000247024 0.000403058 0.002725040 0.003070536 0.001645628 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.361396028353 -535.361396275279 -0.000000246925 -535.361396274557 0.000000000722 -535.361396278667 -0.000000004110 -535.361396278709 -0.000000000043 -535.361396279 5 5.335129721433e+02 -2.046517911042e+03 5.873877609837e+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) PT5063.700S Mon Apr 24 17:35:28 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 -0.752413 0.415297 0.318890 0.310562 -0.739917 0.420892 -0.764653 0.393660 0.310752 0.382071 -0.710425 0.407333 -0.693405 0.338700 0.363720 -0.774740 0.421610 0.350520 -0.781367 0.436535 0.346376 -0.00000 -19.12950 -19.12823 -19.12534 -19.12339 -19.12098 -19.11511 -19.11362 -1.02779 -1.01793 -1.01538 -1.01041 -1.00534 -0.99676 -0.99252 -0.54501 -0.54002 -0.53110 -0.53035 -0.52746 -0.52172 -0.51931 -0.43854 -0.42330 -0.41018 -0.39820 -0.39596 -0.38855 -0.37014 -0.32947 -0.32846 -0.32476 -0.32384 -0.32054 -0.31689 -0.31410 0.00772 0.04586 0.04910 0.06310 0.07811 0.09645 0.10714 0.11238 0.11564 0.13638 0.14640 0.14949 0.15545 0.15760 0.16046 0.17190 0.17841 0.18939 0.19497 0.20417 0.21475 0.22093 0.22815 0.23095 0.23689 0.24821 0.25644 0.26780 0.27137 0.27545 0.27823 0.28111 0.28602 0.29291 0.31914 0.35247 0.36090 0.37716 0.41307 0.44228 0.45942 0.48982 0.50123 0.52399 0.52881 0.53420 0.54973 0.55576 0.56896 0.59147 0.59741 0.60579 0.63141 0.64273 0.64905 0.67169 0.92489 0.93005 0.94602 0.96780 0.99083 0.99830 1.01497 1.02408 1.03066 1.03390 1.03962 1.04676 1.06156 1.07277 1.07862 1.09205 1.09512 1.09910 1.10629 1.11968 1.12646 1.21790 1.22908 1.23787 1.24946 1.25830 1.27876 1.29911 1.32242 1.34479 1.34752 1.37171 1.37878 1.39424 1.40371 1.41902 1.42959 1.46965 1.47628 1.49457 1.52200 1.55315 1.59146 1.59599 1.60978 1.61842 1.63578 1.65715 1.68122 1.70173 1.71573 1.75270 1.77280 1.77926 1.82905 1.84874 2.01758 2.03417 2.03537 2.05297 2.06361 2.18323 2.24371 2.28779 2.30989 2.32326 2.35525 2.35557 2.40361 2.43917 2.52116 2.55296 2.57946 2.59725 2.60632 2.67331 2.69188 2.70279 2.72353 2.73056 2.76815 2.78260 2.81054 2.85848 3.06075 3.06949 3.08222 3.09283 3.09561 3.11520 3.11872 3.13692 3.14606 3.15726 3.16186 3.17140 3.18606 3.18820 3.30178 3.30702 3.31009 3.32225 3.33274 3.35548 3.38752 3.68091 3.69643 3.70950 3.71314 3.72531 3.73388 3.75254 3.89755 3.90492 3.91320 3.91649 3.93135 3.94063 3.94882 4.99355 5.00441 5.00764 5.00998 5.02402 5.03336 5.05984 5.35306 5.38172 5.40772 5.43593 5.44107 5.46842 5.48172 5.64778 5.66121 5.66633 5.67593 5.68480 5.70695 5.74167 49.86789 49.87871 49.90029 49.90844 49.93027 49.93521 49.96767 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 -0.753994 0.410183 0.324523 0.314024 -0.732797 0.407782 -0.752726 0.381565 0.315515 0.383737 -0.712511 0.401745 -0.710323 0.342753 0.374124 -0.762845 0.411918 0.352269 -0.756360 0.411928 0.349490 -0.00000 8.17937435e-01 2.32006338e-01 6.38002901e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0790 0.5897 0.1622 2.1671 -45.9421 -35.7091 -54.7891 6.3879 -3.5811 12.5938 -0.4620 9.7710 -9.3090 6.3879 -3.5811 12.5938 -10.5879 -0.6924 11.3331 -6.9106 -2.2705 -7.5324 28.8397 6.6098 -2.4091 15.6326 -815.8195 -394.6944 -463.3301 134.7984 -53.1113 -41.5549 86.6037 -8.6828 62.9954 -201.5218 -208.7310 -147.6483 -1.8789 11.0267 10.4103 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3613963 9.907E-9 1.74E-5 -3.3192907,-2.4213117,5.7406024,3.8584851,-5.8905814,9.6542286 C01 [X(H14O7)] 0.6073892 0.4665975 0.3745454 0.000015406 -0.000007529 0.000013845 -0.000006930 -0.000012413 0.000021058 0.000008701 0.000016290 0.000014238 -0.000016271 -0.000010418 -0.000000942 -0.000008176 -0.000004030 -0.000004570 -0.000001916 0.000002176 0.000016601 0.000009322 -0.000027374 0.000018698 0.000000203 0.000027406 -0.000009342 0.000016074 0.000001606 -0.000012807 -0.000012891 -0.000009379 -0.000004916 0.000006380 -0.000016231 -0.000010984 0.000009139 0.000015681 -0.000010391 -0.000066635 0.000024201 0.000000723 0.000007870 -0.000007287 0.000006640 0.000055956 -0.000010466 -0.000034794 0.000002151 0.000015321 0.000013358 0.000000923 -0.000012773 -0.000021274 -0.000007563 -0.000007161 0.000017580 -0.000027751 0.000025411 -0.000002607 0.000012408 -0.000001283 0.000007247 0.000003600 -0.000001749 -0.000017361 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.3925,-1.7267,-.2389;-1.4832,-1.8957,.1025;-2.6058,-2.4956,-.7816;2.7114,1.8773,.0695;-1.2047,2.0301,.6199;-1.2774,1.4991,-.2096;-1.3169,.4599,-1.6373;-1.7875,-.3045,-1.2444;-2.0941,2.0352,.995;-.3916,.1517,-1.7168;2.6861,.9319,.262;1.9935,.8297,.9513;.2259,-1.9382,.5994;.64,-1.6197,-.2261;.3186,-1.1736,1.203;1.3113,-.5278,-1.6084;1.8895,.0321,-1.0396;1.8572,-.8255,-2.346;.5693,.4777,1.985;-.1194,1.0672,1.5923;.5848,.6658,2.9312; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-solo/ CONF2 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:-2.3925,-1.7267,-.2389;-1.4832,-1.8957,.1025;-2.6058,-2.4956,-.7816;2.7114,1.8773,.0695;-1.2047,2.0301,.6199;-1.2774,1.4991,-.2096;-1.3169,.4599,-1.6373;-1.7875,-.3045,-1.2444;-2.0941,2.0352,.995;-.3916,.1517,-1.7168;2.6861,.9319,.262;1.9935,.8297,.9513;.2259,-1.9382,.5994;.64,-1.6197,-.2261;.3186,-1.1736,1.203;1.3113,-.5278,-1.6084;1.8895,.0321,-1.0396;1.8572,-.8255,-2.346;.5693,.4777,1.985;-.1194,1.0672,1.5923;.5848,.6658,2.9312; Optimization 7H2O-solo/ CONF2 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/CONF2/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 R23 1 1 1 2 4 5 5 5 6 7 7 10 11 11 12 13 13 14 15 16 16 19 19 2 3 8 13 11 6 9 20 7 8 10 16 12 17 19 14 15 16 19 17 18 20 21 0.9859 0.965 1.8438 1.7803 0.9652 0.9876 0.9652 1.7467 1.7662 0.9799 0.9785 1.8366 0.9825 1.7715 1.7946 0.977 0.9785 1.8851 1.8442 0.9855 0.9648 0.988 0.9649 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A25 A26 A27 A28 A29 2 2 3 6 6 9 6 6 8 4 4 12 2 2 14 13 13 10 10 10 14 14 17 12 12 12 15 15 20 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 14 15 16 16 16 16 16 16 19 19 19 19 19 19 3 8 8 9 20 20 8 10 10 12 17 17 14 15 15 16 19 14 17 18 17 18 18 15 20 21 20 21 21 105.1907 91.0549 112.3599 105.1557 102.5262 111.041 98.3712 103.2878 103.9406 105.0809 111.2699 98.3722 99.3955 104.1472 103.0766 163.6168 166.9272 85.8359 111.5861 126.4218 96.5919 125.6868 106.5316 92.2512 101.9615 120.9228 105.7215 126.3398 106.5377 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 5 1 7 11 11 5 1 5 1 7 11 11 5 2 6 8 10 12 17 20 2 6 8 10 12 17 20 13 7 7 16 19 16 19 13 7 7 16 19 16 19 5 4 9 2 7 5 1 5 4 9 2 7 5 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 171.9859 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.197 174.6629 172.4108 170.9293 171.8978 176.4406 185.187 176.4268 168.984 184.2878 175.0473 189.5882 169.9873 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 D39 D40 D41 D42 D43 D44 D45 D46 2 2 3 3 3 3 8 8 9 9 20 20 6 6 6 9 9 9 6 6 6 8 8 8 4 4 4 12 12 12 4 4 4 17 17 17 2 15 2 14 13 13 13 13 13 13 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 15 15 15 7 7 7 7 13 13 13 13 7 7 7 7 19 19 19 19 19 19 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 14 14 15 15 16 16 16 19 19 19 6 10 6 10 14 15 14 15 8 10 8 10 12 15 21 12 15 21 14 17 18 14 17 18 10 14 18 10 14 18 15 20 21 15 20 21 16 16 19 19 10 17 18 12 20 21 -78.6215 25.4687 175.861 -80.0488 80.1866 -174.709 -31.756 73.3484 -48.2256 -154.3498 67.2535 -38.8706 69.775 -23.9813 -162.5016 -178.8885 87.3552 -51.1651 76.8472 -17.5697 -152.0585 -23.609 -118.0258 107.4853 -57.1922 -142.5673 88.2833 51.1524 -34.2227 -163.3721 147.1555 41.2888 -77.6009 34.1558 -71.711 169.3993 83.1295 -23.8942 -87.2287 16.1499 -57.0851 54.1942 170.0214 -43.0837 60.0098 -174.9478 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00020 0.00030 0.00065 0.00079 0.00101 0.00127 0.00143 0.00226 0.00305 0.00379 0.00394 0.00435 0.00585 0.00618 0.00647 0.00731 0.00799 0.00850 0.00928 0.00944 0.01047 0.01070 0.01163 0.01198 0.01285 0.01297 0.01422 0.01526 0.01529 0.01605 0.01627 0.01690 0.01730 0.01855 0.01982 0.02256 0.04859 0.04924 0.05167 0.05389 0.05572 0.05876 0.06178 0.40695 0.41941 0.42205 0.42998 0.43241 0.44602 0.45553 0.46434 0.46899 0.52599 0.52703 0.52725 0.52782 0.52830 Angle between quadratic step and forces= 78.96 degrees. 1 2 3 0.00142521 0.00001041 0.00000000 0.00001224 0.00000291 0.00000291 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A41 A42 A43 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 D39 D40 D41 D42 D43 D44 D45 D46 1.86304 1.82354 3.48427 3.36434 1.82399 1.86637 1.82401 3.30072 3.33765 1.85178 1.84914 3.47072 1.85672 3.34768 3.39129 1.84624 1.84913 3.56233 3.48508 1.86241 1.82315 1.86701 1.82337 1.83592 1.58921 1.96105 1.83531 1.78942 1.93803 1.71690 1.80271 1.81410 1.83401 1.94203 1.71692 1.73478 1.81771 1.79903 2.85565 2.91343 1.49812 1.94755 2.20648 1.68585 2.19365 1.85933 1.61009 1.77956 2.11050 1.84519 2.20505 1.85943 3.00172 3.09267 3.04844 3.00914 2.98328 3.00018 3.07947 3.23212 3.07923 2.94933 3.21643 3.05515 3.30894 2.96684 -1.37220 0.44451 3.06935 -1.39712 1.39952 -3.04925 -0.55425 1.28017 -0.84170 -2.69391 1.17379 -0.67842 1.21780 -0.41855 -2.83619 -3.12219 1.52464 -0.89300 1.34124 -0.30665 -2.65392 -0.41205 -2.05994 1.87597 -0.99819 -2.48827 1.54083 0.89278 -0.59730 -2.85138 2.56835 0.72063 -1.35439 0.59613 -1.25159 2.95658 1.45088 -0.41703 -1.52243 0.28187 -0.99632 0.94587 2.96743 -0.75195 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-0.00003 -0.00025 0.00014 0.00003 -0.00001 -0.00074 -0.00076 -0.00002 -0.00003 -0.00005 -0.00004 -0.00008 -0.00050 -0.00200 -0.00006 -0.00100 0.00022 -0.00085 0.00129 0.00019 -0.00028 -0.00132 0.00034 0.00154 0.00042 -0.00021 -0.00151 0.00198 -0.00106 0.00021 0.00207 0.00030 -0.00214 0.00003 -0.00187 0.00076 0.00088 0.00126 -0.00080 0.00010 0.00003 0.00047 0.00034 0.00086 0.00000 -0.00074 -0.00004 0.00071 -0.00010 -0.00010 0.00061 0.00028 -0.00033 -0.00059 -0.00156 -0.00035 -0.00107 0.00014 -0.00266 -0.00244 -0.00028 -0.00005 0.00047 0.00024 0.00023 -0.00000 -0.00031 0.00139 0.00123 -0.00089 0.00081 0.00066 0.00114 0.00109 -0.00147 0.00166 0.00161 -0.00096 -0.00043 0.00054 0.00270 -0.00098 -0.00001 0.00215 -0.00129 -0.00226 -0.00354 0.00006 -0.00091 -0.00219 0.00252 0.00168 0.01307 0.01478 -0.00310 -0.00300 -0.00373 -0.01467 -0.01430 -0.01345 0.00009 -0.00003 0.00049 -0.00210 -0.00000 -0.00003 -0.00003 -0.00016 -0.00008 -0.00006 -0.00006 0.00021 -0.00003 -0.00025 0.00014 0.00003 -0.00001 -0.00074 -0.00076 -0.00002 -0.00003 -0.00005 -0.00004 -0.00008 -0.00050 -0.00200 -0.00006 -0.00100 0.00022 -0.00085 0.00129 0.00019 -0.00028 -0.00131 0.00034 0.00154 0.00040 -0.00021 -0.00151 0.00197 -0.00106 0.00021 0.00207 0.00030 -0.00214 0.00002 -0.00186 0.00076 0.00087 0.00126 -0.00079 0.00010 0.00002 0.00047 0.00034 0.00086 0.00000 -0.00074 -0.00004 0.00071 -0.00010 -0.00010 0.00062 0.00028 -0.00032 -0.00059 -0.00156 -0.00035 -0.00107 0.00014 -0.00266 -0.00244 -0.00028 -0.00005 0.00047 0.00024 0.00023 -0.00000 -0.00031 0.00139 0.00123 -0.00089 0.00081 0.00066 0.00114 0.00109 -0.00148 0.00166 0.00161 -0.00096 -0.00043 0.00054 0.00270 -0.00098 -0.00001 0.00215 -0.00130 -0.00226 -0.00354 0.00006 -0.00091 -0.00219 0.00252 0.00169 0.01307 0.01478 -0.00309 -0.00299 -0.00372 -0.01467 -0.01430 -0.01345 1.86313 1.82352 3.48476 3.36224 1.82398 1.86634 1.82399 3.30055 3.33757 1.85172 1.84908 3.47092 1.85669 3.34743 3.39143 1.84626 1.84912 3.56158 3.48432 1.86238 1.82311 1.86696 1.82333 1.83584 1.58871 1.95905 1.83525 1.78842 1.93825 1.71605 1.80400 1.81429 1.83373 1.94071 1.71726 1.73632 1.81812 1.79882 2.85414 2.91540 1.49706 1.94775 2.20855 1.68614 2.19151 1.85935 1.60822 1.78032 2.11137 1.84644 2.20425 1.85954 3.00174 3.09314 3.04878 3.00999 2.98328 2.99944 3.07943 3.23283 3.07913 2.94922 3.21704 3.05543 3.30862 2.96625 -1.37376 0.44417 3.06828 -1.39698 1.39686 -3.05169 -0.55452 1.28012 -0.84122 -2.69368 1.17403 -0.67842 1.21749 -0.41717 -2.83495 -3.12308 1.52545 -0.89234 1.34238 -0.30555 -2.65540 -0.41039 -2.05833 1.87502 -0.99863 -2.48773 1.54354 0.89180 -0.59731 -2.84923 2.56705 0.71837 -1.35793 0.59619 -1.25250 2.95439 1.45340 -0.41534 -1.50936 0.29665 -0.99941 0.94287 2.96371 -0.76662 1.03307 -3.06687 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000009 0.004815 0.001434 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.084087e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 390.2653915816 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) -0.0182094996 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.985880 0.000000 0.964978 1.549746 0.000000 6.255668 5.641880 6.936750 0.000000 4.032625 3.969537 4.940558 3.957512 0.000000 3.413167 3.415254 4.248378 4.016367 0.987641 0.000000 2.809588 2.933170 3.335938 4.598807 2.751890 1.766208 0.000000 1.843796 2.106769 2.384215 5.169757 3.043943 2.140952 0.979920 0.000000 3.970335 4.076969 4.893488 4.896268 0.965227 1.550988 3.164557 3.253160 0.000000 3.117029 2.948372 3.575605 3.974554 3.106389 2.207139 0.978524 1.542650 3.714798 0.000000 5.754230 5.040187 6.390657 0.965213 4.058708 4.031599 4.455812 4.879658 4.960344 3.741208 0.000000 5.214223 4.498330 5.934058 1.546125 3.432105 3.534740 4.218527 4.516959 4.261818 3.642356 0.982536 0.000000 2.757415 1.780331 3.199372 4.584444 4.218422 3.837894 3.624136 3.181555 4.618115 3.180216 3.795289 3.302963 0.000000 3.034389 2.166097 3.407428 4.075213 4.176137 3.661061 3.185242 2.942658 4.724906 2.534560 3.306882 3.036071 0.976986 0.000000 3.120046 2.231290 3.773294 4.039605 3.595060 3.418438 3.662006 3.343685 4.020035 3.284127 3.305109 2.623309 0.978518 1.531207 0.000000 4.126839 3.550674 4.460840 3.249615 4.223525 3.572905 2.807792 3.128057 4.994267 1.836624 2.742066 2.976554 2.835839 1.885102 3.050600 0.000000 4.697856 4.049148 5.163628 2.304447 4.039827 3.587484 3.289577 3.698046 4.901101 2.382505 1.771517 2.147212 3.055527 2.225186 2.991739 0.985543 0.000000 4.828259 4.277699 5.015458 3.724167 5.130930 4.448969 3.497092 3.843046 5.912568 2.531408 3.252203 3.691902 3.546127 2.570264 3.883763 0.964767 1.563064 0.000000 4.310131 3.659133 5.155127 3.196305 2.724151 3.044679 4.084004 4.073712 3.240332 3.838308 2.766921 1.794595 2.806125 3.048444 1.844225 3.804414 3.330070 4.702568 0.000000 4.040556 3.585811 4.950838 3.314900 1.746664 2.185077 3.497602 3.565238 2.278841 3.444182 3.107935 2.220721 3.183985 3.332117 2.316179 3.851659 3.469029 4.795802 0.987978 0.000000 4.963673 4.340428 5.827439 3.765558 3.225917 3.745332 4.952824 4.899494 3.577857 4.777198 3.407506 2.435413 3.513823 3.898118 2.537933 4.749757 4.227412 5.629543 0.964887 1.565186 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.8502,-.1599,.6647;-2.042,-.5336,1.0879;-3.4907,-.8816,.6615;3.1983,.0589,-.9167;-.0301,2.3428,-.7657;-.5181,1.5665,-1.1327;-1.3353,.1021,-1.6869;-1.9711,.005,-.9476;-.7147,2.9739,-.5113;-.674,-.6002,-1.523;2.8277,-.4853,-.211;2.3469,.1435,.3711;-.4433,-1.1215,1.6057;-.149,-1.538,.7724;.1048,-.3123,1.6544;.5582,-1.8355,-.9495;1.437,-1.4212,-.7841;.7315,-2.6981,-1.3454;1.2055,1.1335,1.3395;.7538,1.6668,.6412;1.5285,1.7604,1.998; 1.3231247 0.9621850 0.8736880 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.47D-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 -535.361396278702 -535.361396279 1 5.335129976954e+02 -2.046517891118e+03 5.873877155082e+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. 6378 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068035. 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= 2.98D+01 1.68D+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= 1.01D+00 1.56D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 9.38D-03 1.30D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.38D-05 8.40D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.45D-08 3.25D-05. 33 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 5.27D-11 6.89D-07. 4 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 3.59D-14 2.13D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 352 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.857 0.447 75.731 0.171 1.846 74.758 71.933 0.462 71.292 -0.121 2.401 68.985 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2004.100S Mon Apr 24 17:39:40 2023 -19.12950 -19.12823 -19.12534 -19.12339 -19.12098 -19.11511 -19.11362 -1.02779 -1.01793 -1.01538 -1.01041 -1.00534 -0.99676 -0.99252 -0.54501 -0.54002 -0.53110 -0.53035 -0.52746 -0.52172 -0.51931 -0.43854 -0.42330 -0.41018 -0.39820 -0.39596 -0.38855 -0.37014 -0.32947 -0.32846 -0.32476 -0.32384 -0.32054 -0.31689 -0.31410 0.00772 0.04586 0.04910 0.06310 0.07811 0.09645 0.10714 0.11238 0.11564 0.13638 0.14640 0.14949 0.15545 0.15760 0.16046 0.17190 0.17841 0.18939 0.19497 0.20417 0.21475 0.22093 0.22815 0.23095 0.23689 0.24821 0.25644 0.26780 0.27137 0.27545 0.27823 0.28111 0.28602 0.29291 0.31914 0.35247 0.36090 0.37716 0.41307 0.44228 0.45942 0.48982 0.50123 0.52399 0.52881 0.53420 0.54973 0.55576 0.56896 0.59147 0.59741 0.60579 0.63141 0.64273 0.64905 0.67169 0.92489 0.93005 0.94602 0.96780 0.99083 0.99830 1.01497 1.02408 1.03066 1.03390 1.03962 1.04676 1.06156 1.07277 1.07862 1.09205 1.09512 1.09910 1.10629 1.11968 1.12646 1.21790 1.22908 1.23787 1.24946 1.25830 1.27876 1.29911 1.32242 1.34479 1.34752 1.37171 1.37878 1.39424 1.40371 1.41902 1.42959 1.46965 1.47628 1.49457 1.52200 1.55315 1.59146 1.59599 1.60978 1.61842 1.63578 1.65715 1.68122 1.70173 1.71573 1.75270 1.77280 1.77926 1.82905 1.84874 2.01758 2.03417 2.03537 2.05297 2.06361 2.18323 2.24371 2.28779 2.30989 2.32326 2.35525 2.35557 2.40361 2.43917 2.52116 2.55296 2.57946 2.59725 2.60632 2.67331 2.69188 2.70279 2.72353 2.73056 2.76815 2.78260 2.81054 2.85848 3.06075 3.06949 3.08222 3.09283 3.09561 3.11520 3.11872 3.13692 3.14606 3.15726 3.16186 3.17140 3.18606 3.18820 3.30178 3.30702 3.31009 3.32225 3.33274 3.35548 3.38752 3.68091 3.69643 3.70950 3.71314 3.72531 3.73388 3.75254 3.89755 3.90492 3.91320 3.91649 3.93135 3.94063 3.94882 4.99355 5.00441 5.00764 5.00998 5.02402 5.03336 5.05983 5.35306 5.38172 5.40772 5.43593 5.44107 5.46842 5.48172 5.64778 5.66121 5.66633 5.67593 5.68480 5.70695 5.74167 49.86789 49.87871 49.90029 49.90844 49.93027 49.93521 49.96767 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 -0.753994 0.410183 0.324523 0.314024 -0.732798 0.407782 -0.752727 0.381565 0.315515 0.383737 -0.712511 0.401745 -0.710324 0.342754 0.374124 -0.762845 0.411919 0.352270 -0.756359 0.411928 0.349490 -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 -0.019288 -0.009501 0.012575 0.003258 0.006554 0.001343 0.005059 0.00000 8.17937723e-01 2.32006699e-01 6.37999125e-02 7.78570721e+01 4.46862854e-01 7.57313372e+01 1.70711647e-01 1.84631143e+00 7.47581489e+01 -9.6958 -0.0010 -0.0005 0.0006 5.8172 16.2603 41.1569 48.4314 51.3503 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 40.9521 48.3563 51.2983 58.0888 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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:-2.3925,-1.7267,-.2389;-1.4832,-1.8957,.1025;-2.6058,-2.4956,-.7816;2.7114,1.8773,.0695;-1.2047,2.0301,.6199;-1.2774,1.4991,-.2096;-1.3169,.4599,-1.6373;-1.7875,-.3045,-1.2444;-2.0941,2.0352,.995;-.3916,.1517,-1.7168;2.6861,.9319,.262;1.9935,.8297,.9513;.2259,-1.9382,.5994;.64,-1.6197,-.2261;.3186,-1.1736,1.203;1.3113,-.5278,-1.6084;1.8895,.0321,-1.0396;1.8572,-.8255,-2.346;.5693,.4777,1.985;-.1194,1.0672,1.5923;.5848,.6658,2.9312; 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:-2.3925,-1.7267,-.2389;-1.4832,-1.8957,.1025;-2.6058,-2.4956,-.7816;2.7114,1.8773,.0695;-1.2047,2.0301,.6199;-1.2774,1.4991,-.2096;-1.3169,.4599,-1.6373;-1.7875,-.3045,-1.2444;-2.0941,2.0352,.995;-.3916,.1517,-1.7168;2.6861,.9319,.262;1.9935,.8297,.9513;.2259,-1.9382,.5994;.64,-1.6197,-.2261;.3186,-1.1736,1.203;1.3113,-.5278,-1.6084;1.8895,.0321,-1.0396;1.8572,-.8255,-2.346;.5693,.4777,1.985;-.1194,1.0672,1.5923;.5848,.6658,2.9312; 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/ CONF2 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 35 390.2653915816 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) -0.0182094996 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.985880 0.000000 0.964978 1.549746 0.000000 6.255668 5.641880 6.936750 0.000000 4.032625 3.969537 4.940558 3.957512 0.000000 3.413167 3.415254 4.248378 4.016367 0.987641 0.000000 2.809588 2.933170 3.335938 4.598807 2.751890 1.766208 0.000000 1.843796 2.106769 2.384215 5.169757 3.043943 2.140952 0.979920 0.000000 3.970335 4.076969 4.893488 4.896268 0.965227 1.550988 3.164557 3.253160 0.000000 3.117029 2.948372 3.575605 3.974554 3.106389 2.207139 0.978524 1.542650 3.714798 0.000000 5.754230 5.040187 6.390657 0.965213 4.058708 4.031599 4.455812 4.879658 4.960344 3.741208 0.000000 5.214223 4.498330 5.934058 1.546125 3.432105 3.534740 4.218527 4.516959 4.261818 3.642356 0.982536 0.000000 2.757415 1.780331 3.199372 4.584444 4.218422 3.837894 3.624136 3.181555 4.618115 3.180216 3.795289 3.302963 0.000000 3.034389 2.166097 3.407428 4.075213 4.176137 3.661061 3.185242 2.942658 4.724906 2.534560 3.306882 3.036071 0.976986 0.000000 3.120046 2.231290 3.773294 4.039605 3.595060 3.418438 3.662006 3.343685 4.020035 3.284127 3.305109 2.623309 0.978518 1.531207 0.000000 4.126839 3.550674 4.460840 3.249615 4.223525 3.572905 2.807792 3.128057 4.994267 1.836624 2.742066 2.976554 2.835839 1.885102 3.050600 0.000000 4.697856 4.049148 5.163628 2.304447 4.039827 3.587484 3.289577 3.698046 4.901101 2.382505 1.771517 2.147212 3.055527 2.225186 2.991739 0.985543 0.000000 4.828259 4.277699 5.015458 3.724167 5.130930 4.448969 3.497092 3.843046 5.912568 2.531408 3.252203 3.691902 3.546127 2.570264 3.883763 0.964767 1.563064 0.000000 4.310131 3.659133 5.155127 3.196305 2.724151 3.044679 4.084004 4.073712 3.240332 3.838308 2.766921 1.794595 2.806125 3.048444 1.844225 3.804414 3.330070 4.702568 0.000000 4.040556 3.585811 4.950838 3.314900 1.746664 2.185077 3.497602 3.565238 2.278841 3.444182 3.107935 2.220721 3.183985 3.332117 2.316179 3.851659 3.469029 4.795802 0.987978 0.000000 4.963673 4.340428 5.827439 3.765558 3.225917 3.745332 4.952824 4.899494 3.577857 4.777198 3.407506 2.435413 3.513823 3.898118 2.537933 4.749757 4.227412 5.629543 0.964887 1.565186 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.8502,-.1599,.6647;-2.042,-.5336,1.0879;-3.4907,-.8816,.6615;3.1983,.0589,-.9167;-.0301,2.3428,-.7657;-.5181,1.5665,-1.1327;-1.3353,.1021,-1.6869;-1.9711,.005,-.9476;-.7147,2.9739,-.5113;-.674,-.6002,-1.523;2.8277,-.4853,-.211;2.3469,.1435,.3711;-.4433,-1.1215,1.6057;-.149,-1.538,.7724;.1048,-.3123,1.6544;.5582,-1.8355,-.9495;1.437,-1.4212,-.7841;.7315,-2.6981,-1.3454;1.2055,1.1335,1.3395;.7538,1.6668,.6412;1.5285,1.7604,1.998; 1.3231247 0.9621850 0.8736880 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.47D-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 -535.361396278711 -535.361396278707 0.000000000004 -535.361396279 2 5.335129811641e+02 -2.046517862404e+03 5.873877033252e+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. PT65.300S Mon Apr 24 17:39:48 2023 -19.12950 -19.12823 -19.12534 -19.12339 -19.12098 -19.11511 -19.11362 -1.02779 -1.01793 -1.01538 -1.01041 -1.00534 -0.99676 -0.99252 -0.54501 -0.54002 -0.53110 -0.53035 -0.52746 -0.52172 -0.51931 -0.43854 -0.42330 -0.41018 -0.39820 -0.39596 -0.38855 -0.37014 -0.32947 -0.32846 -0.32476 -0.32384 -0.32054 -0.31689 -0.31410 0.00772 0.04586 0.04910 0.06310 0.07811 0.09645 0.10714 0.11238 0.11564 0.13638 0.14640 0.14949 0.15545 0.15760 0.16046 0.17190 0.17841 0.18939 0.19497 0.20417 0.21475 0.22093 0.22815 0.23095 0.23689 0.24821 0.25644 0.26780 0.27137 0.27545 0.27823 0.28111 0.28602 0.29291 0.31914 0.35247 0.36090 0.37716 0.41307 0.44228 0.45942 0.48982 0.50123 0.52399 0.52881 0.53420 0.54973 0.55576 0.56896 0.59147 0.59741 0.60579 0.63141 0.64273 0.64905 0.67169 0.92489 0.93005 0.94602 0.96780 0.99083 0.99830 1.01497 1.02408 1.03066 1.03390 1.03962 1.04676 1.06156 1.07277 1.07862 1.09205 1.09512 1.09910 1.10629 1.11968 1.12646 1.21790 1.22908 1.23787 1.24946 1.25830 1.27876 1.29911 1.32242 1.34479 1.34752 1.37171 1.37878 1.39424 1.40371 1.41902 1.42959 1.46965 1.47628 1.49457 1.52200 1.55315 1.59146 1.59599 1.60978 1.61842 1.63578 1.65715 1.68122 1.70173 1.71573 1.75270 1.77280 1.77926 1.82905 1.84874 2.01758 2.03417 2.03537 2.05297 2.06361 2.18323 2.24371 2.28779 2.30989 2.32326 2.35525 2.35557 2.40361 2.43917 2.52116 2.55296 2.57946 2.59725 2.60632 2.67331 2.69188 2.70279 2.72353 2.73056 2.76815 2.78260 2.81054 2.85848 3.06075 3.06949 3.08222 3.09283 3.09561 3.11520 3.11872 3.13692 3.14606 3.15726 3.16186 3.17140 3.18606 3.18820 3.30178 3.30702 3.31009 3.32225 3.33274 3.35548 3.38752 3.68091 3.69643 3.70950 3.71314 3.72531 3.73388 3.75254 3.89755 3.90492 3.91320 3.91649 3.93135 3.94063 3.94882 4.99355 5.00441 5.00764 5.00998 5.02402 5.03336 5.05984 5.35306 5.38172 5.40772 5.43593 5.44107 5.46842 5.48172 5.64778 5.66121 5.66633 5.67593 5.68480 5.70695 5.74167 49.86789 49.87871 49.90029 49.90844 49.93027 49.93521 49.96767 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 -0.753994 0.410183 0.324523 0.314024 -0.732797 0.407782 -0.752726 0.381565 0.315515 0.383737 -0.712511 0.401745 -0.710323 0.342753 0.374124 -0.762845 0.411919 0.352269 -0.756360 0.411928 0.349490 -0.00000 2.0790 0.5897 0.1622 2.1671 -45.9421 -35.7091 -54.7891 6.3879 -3.5811 12.5938 -0.4620 9.7710 -9.3090 6.3879 -3.5811 12.5938 -10.5879 -0.6924 11.3331 -6.9106 -2.2705 -7.5324 28.8397 6.6098 -2.4091 15.6326 -815.8194 -394.6943 -463.3301 134.7984 -53.1113 -41.5549 86.6037 -8.6828 62.9954 -201.5218 -208.7310 -147.6483 -1.8789 11.0267 10.4102 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF2water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3613963 RMSD=6.285e-09 Dipole=0.6073893,0.4665979,0.3745453 Quadrupole=-3.3192897,-2.4213146,5.7406043,3.858485,-5.8905793,9.65423 PG=C01 [X(H14O7)] 0 -2.3924868098 -1.7266889394 -0.2388860889 0 -1.4831748931 -1.8956701602 0.1025189958 0 -2.6057614851 -2.4955715817 -0.7815796194 0 2.7113569206 1.8773421281 0.0695222628 0 -1.2047204587 2.0301460487 0.6198744898 0 -1.2773982345 1.4990565029 -0.2096415368 0 -1.3168944337 0.459942816 -1.637287255 0 -1.7874922671 -0.304508504 -1.2443548655 0 -2.0940584007 2.0352307931 0.9949943743 0 -0.3916029242 0.1516727919 -1.7167537023 0 2.6861386608 0.9318517649 0.261998734 0 1.9934631169 0.8296794822 0.9513019158 0 0.2258692979 -1.9382389972 0.5994440259 0 0.6399886668 -1.6197127148 -0.2261146212 0 0.3185726463 -1.1736069883 1.2029674879 0 1.311281946 -0.5277557471 -1.6083604647 0 1.8895047188 0.0320912765 -1.0395686011 0 1.8572337605 -0.8254895248 -2.3459689132 0 0.56933449 0.4776716735 1.9849934723 0 -0.1194144597 1.0672051118 1.5923407901 0 0.5848482141 0.665757286 2.9312441129 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:-2.3925,-1.7267,-.2389;-1.4832,-1.8957,.1025;-2.6058,-2.4956,-.7816;2.7114,1.8773,.0695;-1.2047,2.0301,.6199;-1.2774,1.4991,-.2096;-1.3169,.4599,-1.6373;-1.7875,-.3045,-1.2444;-2.0941,2.0352,.995;-.3916,.1517,-1.7168;2.6861,.9319,.262;1.9935,.8297,.9513;.2259,-1.9382,.5994;.64,-1.6197,-.2261;.3186,-1.1736,1.203;1.3113,-.5278,-1.6084;1.8895,.0321,-1.0396;1.8572,-.8255,-2.346;.5693,.4777,1.985;-.1194,1.0672,1.5923;.5848,.6658,2.9312; 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/ CONF2 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 35 390.2653915816 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) -0.0182094996 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.985880 0.000000 0.964978 1.549746 0.000000 6.255668 5.641880 6.936750 0.000000 4.032625 3.969537 4.940558 3.957512 0.000000 3.413167 3.415254 4.248378 4.016367 0.987641 0.000000 2.809588 2.933170 3.335938 4.598807 2.751890 1.766208 0.000000 1.843796 2.106769 2.384215 5.169757 3.043943 2.140952 0.979920 0.000000 3.970335 4.076969 4.893488 4.896268 0.965227 1.550988 3.164557 3.253160 0.000000 3.117029 2.948372 3.575605 3.974554 3.106389 2.207139 0.978524 1.542650 3.714798 0.000000 5.754230 5.040187 6.390657 0.965213 4.058708 4.031599 4.455812 4.879658 4.960344 3.741208 0.000000 5.214223 4.498330 5.934058 1.546125 3.432105 3.534740 4.218527 4.516959 4.261818 3.642356 0.982536 0.000000 2.757415 1.780331 3.199372 4.584444 4.218422 3.837894 3.624136 3.181555 4.618115 3.180216 3.795289 3.302963 0.000000 3.034389 2.166097 3.407428 4.075213 4.176137 3.661061 3.185242 2.942658 4.724906 2.534560 3.306882 3.036071 0.976986 0.000000 3.120046 2.231290 3.773294 4.039605 3.595060 3.418438 3.662006 3.343685 4.020035 3.284127 3.305109 2.623309 0.978518 1.531207 0.000000 4.126839 3.550674 4.460840 3.249615 4.223525 3.572905 2.807792 3.128057 4.994267 1.836624 2.742066 2.976554 2.835839 1.885102 3.050600 0.000000 4.697856 4.049148 5.163628 2.304447 4.039827 3.587484 3.289577 3.698046 4.901101 2.382505 1.771517 2.147212 3.055527 2.225186 2.991739 0.985543 0.000000 4.828259 4.277699 5.015458 3.724167 5.130930 4.448969 3.497092 3.843046 5.912568 2.531408 3.252203 3.691902 3.546127 2.570264 3.883763 0.964767 1.563064 0.000000 4.310131 3.659133 5.155127 3.196305 2.724151 3.044679 4.084004 4.073712 3.240332 3.838308 2.766921 1.794595 2.806125 3.048444 1.844225 3.804414 3.330070 4.702568 0.000000 4.040556 3.585811 4.950838 3.314900 1.746664 2.185077 3.497602 3.565238 2.278841 3.444182 3.107935 2.220721 3.183985 3.332117 2.316179 3.851659 3.469029 4.795802 0.987978 0.000000 4.963673 4.340428 5.827439 3.765558 3.225917 3.745332 4.952824 4.899494 3.577857 4.777198 3.407506 2.435413 3.513823 3.898118 2.537933 4.749757 4.227412 5.629543 0.964887 1.565186 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.8502,-.1599,.6647;-2.042,-.5336,1.0879;-3.4907,-.8816,.6615;3.1983,.0589,-.9167;-.0301,2.3428,-.7657;-.5181,1.5665,-1.1327;-1.3353,.1021,-1.6869;-1.9711,.005,-.9476;-.7147,2.9739,-.5113;-.674,-.6002,-1.523;2.8277,-.4853,-.211;2.3469,.1435,.3711;-.4433,-1.1215,1.6057;-.149,-1.538,.7724;.1048,-.3123,1.6544;.5582,-1.8355,-.9495;1.437,-1.4212,-.7841;.7315,-2.6981,-1.3454;1.2055,1.1335,1.3395;.7538,1.6668,.6412;1.5285,1.7604,1.998; 1.3231247 0.9621850 0.8736880 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.47D-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 -535.361396278712 -535.361396278699 0.000000000013 -535.361396279 2 5.335129811641e+02 -2.046517862404e+03 5.873877033252e+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 7.8549 157.84 0.0385 0.000 35 36 0.68978 -535.072733187 2 Singlet-A 7.9420 156.11 0.0511 0.000 32 36 -0.10235 34 36 0.67621 3 Singlet-A 8.0150 154.69 0.0103 0.000 31 36 0.11879 32 36 -0.19136 33 36 0.63361 33 37 0.12360 4 Singlet-A 8.0649 153.73 0.0247 0.000 30 36 -0.13618 32 36 0.62659 33 36 0.17386 34 36 0.11756 5 Singlet-A 8.0869 153.31 0.0564 0.000 29 36 -0.10471 31 36 0.65157 31 37 -0.15043 32 36 0.10617 6 Singlet-A 8.2038 151.13 0.1007 0.000 29 36 0.66554 31 36 0.11471 7 Singlet-A 8.2238 150.76 0.2179 0.000 30 36 0.65865 8 Singlet-A 8.9067 139.20 0.0336 0.000 33 36 -0.15505 33 37 0.33871 33 40 0.10953 34 36 -0.10700 34 37 0.38225 34 38 0.11403 35 37 -0.32452 9 Singlet-A 9.0020 137.73 0.0155 0.000 33 37 0.12521 34 37 0.31262 35 37 0.57593 10 Singlet-A 9.0462 137.06 0.0165 0.000 32 36 -0.10942 32 37 0.10267 32 38 -0.10891 33 37 0.23332 33 38 0.11626 34 37 -0.12405 34 38 0.17178 35 37 0.12065 35 38 0.53919 11 Singlet-A 9.1196 135.95 0.0050 0.000 28 36 0.13766 31 37 0.11492 32 37 0.10150 32 38 -0.21423 33 37 -0.33000 33 38 -0.13602 34 37 0.28639 34 38 0.38939 12 Singlet-A 9.1346 135.73 0.0208 0.000 32 37 -0.13860 33 37 -0.28816 34 37 0.31374 34 38 -0.24796 35 37 -0.11746 35 38 0.36378 35 39 0.10513 13 Singlet-A 9.1834 135.01 0.0078 0.000 30 38 0.20290 31 36 0.17247 31 37 0.47982 31 38 -0.21762 31 40 -0.12809 33 37 0.11192 33 38 -0.16611 34 38 -0.14072 35 38 0.13044 14 Singlet-A 9.2103 134.61 0.0039 0.000 30 36 0.11109 30 37 0.20131 30 38 -0.30082 31 37 0.31114 31 38 0.12575 31 40 -0.16965 32 37 0.12422 32 39 0.10334 33 38 0.30975 35 38 -0.15096 15 Singlet-A 9.2232 134.43 0.0216 0.000 28 36 0.10722 29 37 0.15312 30 38 -0.16221 31 38 0.18119 32 37 -0.19973 32 38 0.41471 33 38 -0.11210 34 38 0.33515 16 Singlet-A 9.2669 133.79 0.0112 0.000 28 36 0.11082 29 38 0.27425 29 39 0.11658 32 37 0.44452 32 38 0.27146 32 39 0.11703 34 38 -0.15723 35 39 -0.12126 17 Singlet-A 9.3304 132.88 0.0465 0.000 28 36 0.39229 29 38 -0.27529 30 37 -0.12119 30 38 0.19526 31 38 0.32969 32 37 0.12902 34 38 -0.10049 35 39 0.14908 18 Singlet-A 9.3618 132.44 0.0077 0.000 28 36 0.10893 29 38 0.19796 30 37 -0.29667 30 38 0.16525 32 37 -0.10355 33 38 0.47344 34 38 0.11959 35 39 0.19627 19 Singlet-A 9.3644 132.40 0.0236 0.000 28 36 0.14734 29 37 0.11173 29 38 0.32855 30 37 -0.10868 31 38 0.23913 32 37 -0.31690 32 38 -0.24327 33 37 0.14233 34 37 0.10612 34 38 -0.13624 35 39 -0.14418 20 Singlet-A 9.3944 131.98 0.0046 0.000 28 36 0.33102 29 37 0.21906 30 37 0.41669 30 38 0.11946 31 37 -0.21421 31 38 -0.24299 32 37 -0.11384 PT1800.900S Mon Apr 24 17:43:34 2023 -19.12950 -19.12823 -19.12534 -19.12339 -19.12098 -19.11511 -19.11362 -1.02779 -1.01793 -1.01538 -1.01041 -1.00534 -0.99676 -0.99252 -0.54501 -0.54002 -0.53110 -0.53035 -0.52746 -0.52172 -0.51931 -0.43854 -0.42330 -0.41018 -0.39820 -0.39596 -0.38855 -0.37014 -0.32947 -0.32846 -0.32476 -0.32384 -0.32054 -0.31689 -0.31410 0.00772 0.04586 0.04910 0.06310 0.07811 0.09645 0.10714 0.11238 0.11564 0.13638 0.14640 0.14949 0.15545 0.15760 0.16046 0.17190 0.17841 0.18939 0.19497 0.20417 0.21475 0.22093 0.22815 0.23095 0.23689 0.24821 0.25644 0.26780 0.27137 0.27545 0.27823 0.28111 0.28602 0.29291 0.31914 0.35247 0.36090 0.37716 0.41307 0.44228 0.45942 0.48982 0.50123 0.52399 0.52881 0.53420 0.54973 0.55576 0.56896 0.59147 0.59741 0.60579 0.63141 0.64273 0.64905 0.67169 0.92489 0.93005 0.94602 0.96780 0.99083 0.99830 1.01497 1.02408 1.03066 1.03390 1.03962 1.04676 1.06156 1.07277 1.07862 1.09205 1.09512 1.09910 1.10629 1.11968 1.12646 1.21790 1.22908 1.23787 1.24946 1.25830 1.27876 1.29911 1.32242 1.34479 1.34752 1.37171 1.37878 1.39424 1.40371 1.41902 1.42959 1.46965 1.47628 1.49457 1.52200 1.55315 1.59146 1.59599 1.60978 1.61842 1.63578 1.65715 1.68122 1.70173 1.71573 1.75270 1.77280 1.77926 1.82905 1.84874 2.01758 2.03417 2.03537 2.05297 2.06361 2.18323 2.24371 2.28779 2.30989 2.32326 2.35525 2.35557 2.40361 2.43917 2.52116 2.55296 2.57946 2.59725 2.60632 2.67331 2.69188 2.70279 2.72353 2.73056 2.76815 2.78260 2.81054 2.85848 3.06075 3.06949 3.08222 3.09283 3.09561 3.11520 3.11872 3.13692 3.14606 3.15726 3.16186 3.17140 3.18606 3.18820 3.30178 3.30702 3.31009 3.32225 3.33274 3.35548 3.38752 3.68091 3.69643 3.70950 3.71314 3.72531 3.73388 3.75254 3.89755 3.90492 3.91320 3.91649 3.93135 3.94063 3.94882 4.99355 5.00441 5.00764 5.00998 5.02402 5.03336 5.05984 5.35306 5.38172 5.40772 5.43593 5.44107 5.46842 5.48172 5.64778 5.66121 5.66633 5.67593 5.68480 5.70695 5.74167 49.86789 49.87871 49.90029 49.90844 49.93027 49.93521 49.96767 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 -0.753994 0.410183 0.324523 0.314024 -0.732797 0.407782 -0.752726 0.381565 0.315515 0.383737 -0.712511 0.401745 -0.710323 0.342753 0.374124 -0.762845 0.411919 0.352269 -0.756360 0.411928 0.349490 0.00000 2.0790 0.5897 0.1622 2.1671 -45.9421 -35.7091 -54.7891 6.3879 -3.5811 12.5938 -0.4620 9.7710 -9.3090 6.3879 -3.5811 12.5938 -10.5879 -0.6924 11.3331 -6.9106 -2.2705 -7.5324 28.8397 6.6098 -2.4091 15.6326 -815.8194 -394.6943 -463.3301 134.7984 -53.1113 -41.5549 86.6037 -8.6828 62.9954 -201.5218 -208.7310 -147.6483 -1.8789 11.0267 10.4102 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3613963 RMSD=6.285e-09 PG=C01 [X(H14O7)] 0 -2.3924868098 -1.7266889394 -0.2388860889 0 -1.4831748931 -1.8956701602 0.1025189958 0 -2.6057614851 -2.4955715817 -0.7815796194 0 2.7113569206 1.8773421281 0.0695222628 0 -1.2047204587 2.0301460487 0.6198744898 0 -1.2773982345 1.4990565029 -0.2096415368 0 -1.3168944337 0.459942816 -1.637287255 0 -1.7874922671 -0.304508504 -1.2443548655 0 -2.0940584007 2.0352307931 0.9949943743 0 -0.3916029242 0.1516727919 -1.7167537023 0 2.6861386608 0.9318517649 0.261998734 0 1.9934631169 0.8296794822 0.9513019158 0 0.2258692979 -1.9382389972 0.5994440259 0 0.6399886668 -1.6197127148 -0.2261146212 0 0.3185726463 -1.1736069883 1.2029674879 0 1.311281946 -0.5277557471 -1.6083604647 0 1.8895047188 0.0320912765 -1.0395686011 0 1.8572337605 -0.8254895248 -2.3459689132 0 0.56933449 0.4776716735 1.9849934723 0 -0.1194144597 1.0672051118 1.5923407901 0 0.5848482141 0.665757286 2.9312441129 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:-2.3925,-1.7267,-.2389;-1.4832,-1.8957,.1025;-2.6058,-2.4956,-.7816;2.7114,1.8773,.0695;-1.2047,2.0301,.6199;-1.2774,1.4991,-.2096;-1.3169,.4599,-1.6373;-1.7875,-.3045,-1.2444;-2.0941,2.0352,.995;-.3916,.1517,-1.7168;2.6861,.9319,.262;1.9935,.8297,.9513;.2259,-1.9382,.5994;.64,-1.6197,-.2261;.3186,-1.1736,1.203;1.3113,-.5278,-1.6084;1.8895,.0321,-1.0396;1.8572,-.8255,-2.346;.5693,.4777,1.985;-.1194,1.0672,1.5923;.5848,.6658,2.9312; 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/ CONF2 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 35 390.2653915816 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) -0.0182094996 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.985880 0.000000 0.964978 1.549746 0.000000 6.255668 5.641880 6.936750 0.000000 4.032625 3.969537 4.940558 3.957512 0.000000 3.413167 3.415254 4.248378 4.016367 0.987641 0.000000 2.809588 2.933170 3.335938 4.598807 2.751890 1.766208 0.000000 1.843796 2.106769 2.384215 5.169757 3.043943 2.140952 0.979920 0.000000 3.970335 4.076969 4.893488 4.896268 0.965227 1.550988 3.164557 3.253160 0.000000 3.117029 2.948372 3.575605 3.974554 3.106389 2.207139 0.978524 1.542650 3.714798 0.000000 5.754230 5.040187 6.390657 0.965213 4.058708 4.031599 4.455812 4.879658 4.960344 3.741208 0.000000 5.214223 4.498330 5.934058 1.546125 3.432105 3.534740 4.218527 4.516959 4.261818 3.642356 0.982536 0.000000 2.757415 1.780331 3.199372 4.584444 4.218422 3.837894 3.624136 3.181555 4.618115 3.180216 3.795289 3.302963 0.000000 3.034389 2.166097 3.407428 4.075213 4.176137 3.661061 3.185242 2.942658 4.724906 2.534560 3.306882 3.036071 0.976986 0.000000 3.120046 2.231290 3.773294 4.039605 3.595060 3.418438 3.662006 3.343685 4.020035 3.284127 3.305109 2.623309 0.978518 1.531207 0.000000 4.126839 3.550674 4.460840 3.249615 4.223525 3.572905 2.807792 3.128057 4.994267 1.836624 2.742066 2.976554 2.835839 1.885102 3.050600 0.000000 4.697856 4.049148 5.163628 2.304447 4.039827 3.587484 3.289577 3.698046 4.901101 2.382505 1.771517 2.147212 3.055527 2.225186 2.991739 0.985543 0.000000 4.828259 4.277699 5.015458 3.724167 5.130930 4.448969 3.497092 3.843046 5.912568 2.531408 3.252203 3.691902 3.546127 2.570264 3.883763 0.964767 1.563064 0.000000 4.310131 3.659133 5.155127 3.196305 2.724151 3.044679 4.084004 4.073712 3.240332 3.838308 2.766921 1.794595 2.806125 3.048444 1.844225 3.804414 3.330070 4.702568 0.000000 4.040556 3.585811 4.950838 3.314900 1.746664 2.185077 3.497602 3.565238 2.278841 3.444182 3.107935 2.220721 3.183985 3.332117 2.316179 3.851659 3.469029 4.795802 0.987978 0.000000 4.963673 4.340428 5.827439 3.765558 3.225917 3.745332 4.952824 4.899494 3.577857 4.777198 3.407506 2.435413 3.513823 3.898118 2.537933 4.749757 4.227412 5.629543 0.964887 1.565186 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.8502,-.1599,.6647;-2.042,-.5336,1.0879;-3.4907,-.8816,.6615;3.1983,.0589,-.9167;-.0301,2.3428,-.7657;-.5181,1.5665,-1.1327;-1.3353,.1021,-1.6869;-1.9711,.005,-.9476;-.7147,2.9739,-.5113;-.674,-.6002,-1.523;2.8277,-.4853,-.211;2.3469,.1435,.3711;-.4433,-1.1215,1.6057;-.149,-1.538,.7724;.1048,-.3123,1.6544;.5582,-1.8355,-.9495;1.437,-1.4212,-.7841;.7315,-2.6981,-1.3454;1.2055,1.1335,1.3395;.7538,1.6668,.6412;1.5285,1.7604,1.998; 1.3231247 0.9621850 0.8736880 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 399 RedAO= T EigKep= 1.54D-04 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 441 441 441 441 441 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.366924019874 -535.380246321242 -0.013322301368 -535.380306620694 -0.000060299452 -535.380317813801 -0.000011193107 -535.380324082821 -0.000006269020 -535.380324129239 -0.000000046418 -535.380324140294 -0.000000011055 -535.380324140558 -0.000000000264 -535.380324141 8 5.334650186395e+02 -2.046647487714e+03 5.875463632979e+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. PT531S Mon Apr 24 17:44:41 2023 -19.12921 -19.12795 -19.12518 -19.12312 -19.12070 -19.11507 -19.11349 -1.02686 -1.01702 -1.01426 -1.00933 -1.00429 -0.99571 -0.99141 -0.54397 -0.53898 -0.52991 -0.52916 -0.52634 -0.52072 -0.51824 -0.43862 -0.42330 -0.41040 -0.39840 -0.39620 -0.38868 -0.37040 -0.32972 -0.32875 -0.32505 -0.32403 -0.32071 -0.31720 -0.31432 0.00662 0.04440 0.04692 0.06156 0.07615 0.09495 0.10569 0.11174 0.11470 0.13542 0.14519 0.14800 0.15432 0.15580 0.15858 0.17028 0.17628 0.18752 0.19196 0.20054 0.21053 0.21909 0.22227 0.22762 0.23385 0.24357 0.25276 0.26405 0.26829 0.27193 0.27540 0.27929 0.28307 0.29114 0.30904 0.34151 0.34469 0.36489 0.39203 0.42777 0.44650 0.46568 0.48031 0.48608 0.50335 0.50808 0.51260 0.51852 0.53243 0.53598 0.55096 0.56848 0.57408 0.57682 0.59181 0.60221 0.61865 0.63407 0.63920 0.65580 0.67394 0.69069 0.70030 0.71240 0.73156 0.73901 0.75294 0.75860 0.76536 0.78879 0.80652 0.82175 0.83219 0.83958 0.85435 0.86870 0.87102 0.87852 0.89871 0.90292 0.90786 0.91098 0.93114 0.93385 0.94060 0.95491 0.97300 0.97573 0.98697 0.99698 1.00378 1.01165 1.01580 1.04120 1.04911 1.05735 1.05883 1.06039 1.06926 1.07904 1.09161 1.10062 1.11169 1.12258 1.12824 1.13586 1.14911 1.15903 1.20098 1.21073 1.22336 1.23955 1.24351 1.24599 1.26013 1.27156 1.29250 1.31279 1.32528 1.34888 1.35272 1.37968 1.38753 1.39819 1.40819 1.42508 1.42813 1.43821 1.47206 1.49028 1.51744 1.52358 1.53617 1.56240 1.56980 1.57067 1.59865 1.60131 1.61488 1.63137 1.63381 1.68533 1.72250 1.74908 1.78381 1.83568 1.85448 1.86847 1.91435 1.96490 2.05052 2.06223 2.09001 2.15666 2.16986 2.20399 2.21529 2.24385 2.29058 2.30122 2.35506 2.68706 2.70437 2.71473 2.73598 2.74145 2.74741 2.77438 2.80299 2.80580 2.84293 2.85459 2.88601 2.95731 3.00326 3.08329 3.11717 3.13121 3.13634 3.15549 3.18750 3.21601 3.23149 3.24553 3.26392 3.28359 3.29058 3.31536 3.31729 3.33603 3.34709 3.35926 3.38190 3.39679 3.41621 3.42658 3.45030 3.45426 3.46925 3.47602 3.48356 3.48600 3.49968 3.51742 3.53263 3.54366 3.56789 3.57974 3.60545 3.62743 3.80908 3.82839 3.83756 3.85069 3.89305 3.93179 3.98713 4.00893 4.01924 4.03163 4.03503 4.06626 4.11499 4.13706 4.14618 4.15687 4.17038 4.17578 4.21896 4.23513 4.26889 4.30567 4.32744 4.33672 4.34345 4.35716 4.38902 4.41885 4.63785 4.64298 4.64518 4.65184 4.65675 4.73007 4.77189 4.83317 4.85316 4.86080 4.86675 4.87971 4.89032 4.90640 5.02065 5.02646 5.02977 5.04328 5.04644 5.14828 5.15480 5.16174 5.17883 5.18078 5.19828 5.22132 5.24944 5.25263 5.27801 5.28403 5.29800 5.29961 5.30596 5.31707 5.34530 5.36249 5.37716 5.37936 5.38617 5.39761 5.40308 5.41942 5.43066 5.43672 5.44648 5.46262 5.47753 5.52336 5.53843 5.55770 5.58134 5.58744 5.59404 5.59930 5.60660 5.61173 5.62195 5.65399 5.68540 5.70641 5.71562 5.74073 5.76270 5.78562 5.79084 5.84127 5.84440 5.88708 5.90645 5.94076 6.92767 6.94111 6.94892 6.97483 6.98871 6.99704 7.00072 7.02330 7.02502 7.04199 7.07554 7.08551 7.10895 7.16117 14.35165 14.36510 14.37321 14.37912 14.37945 14.38645 14.39050 14.39344 14.39795 14.40641 14.40883 14.41364 14.43260 14.44425 14.45841 14.46904 14.47076 14.48041 14.48587 14.50369 14.51596 14.66517 14.66956 14.67290 14.67981 14.68328 14.68984 14.70473 15.05779 15.06199 15.06731 15.06978 15.07189 15.08439 15.09349 50.00614 50.01312 50.01875 50.03662 50.03776 50.07249 50.07975 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 -0.792841 0.482460 0.292394 0.288869 -0.794057 0.488595 -0.819981 0.416972 0.292711 0.403787 -0.767497 0.465021 -0.779516 0.370959 0.396325 -0.745509 0.466014 0.308076 -0.747095 0.467195 0.307117 -0.00000 2.0697 0.5882 0.1538 2.1571 -45.4469 -35.5118 -54.0053 6.0137 -3.4233 12.2075 -0.4589 9.4762 -9.0173 6.0137 -3.4233 12.2075 -10.5003 -0.7235 11.0621 -6.4702 -2.1812 -7.4495 28.1595 6.4639 -2.4264 15.2490 -807.8514 -392.9411 -456.6196 127.8755 -51.8814 -40.4800 84.6415 -7.0276 60.8557 -200.5048 -207.5066 -146.4451 -1.7886 10.1372 10.6535 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3803241 RMSD=8.406e-09 Dipole=0.6043013,0.4665587,0.3706791 Quadrupole=-3.1079956,-2.4398742,5.5478698,3.664258,-5.7327718,9.3114626 PG=C01 [X(H14O7)] 0 -2.3924868098 -1.7266889394 -0.2388860889 0 -1.4831748931 -1.8956701602 0.1025189958 0 -2.6057614851 -2.4955715817 -0.7815796194 0 2.7113569206 1.8773421281 0.0695222628 0 -1.2047204587 2.0301460487 0.6198744898 0 -1.2773982345 1.4990565029 -0.2096415368 0 -1.3168944337 0.459942816 -1.637287255 0 -1.7874922671 -0.304508504 -1.2443548655 0 -2.0940584007 2.0352307931 0.9949943743 0 -0.3916029242 0.1516727919 -1.7167537023 0 2.6861386608 0.9318517649 0.261998734 0 1.9934631169 0.8296794822 0.9513019158 0 0.2258692979 -1.9382389972 0.5994440259 0 0.6399886668 -1.6197127148 -0.2261146212 0 0.3185726463 -1.1736069883 1.2029674879 0 1.311281946 -0.5277557471 -1.6083604647 0 1.8895047188 0.0320912765 -1.0395686011 0 1.8572337605 -0.8254895248 -2.3459689132 0 0.56933449 0.4776716735 1.9849934723 0 -0.1194144597 1.0672051118 1.5923407901 0 0.5848482141 0.665757286 2.9312441129