Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF2 gas 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 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:-2.3727,-1.2117,-.1081;-1.5084,-1.5885,.1777;-3.003,-1.9322,-.0923;2.4303,2.0032,-.1172;-1.4638,1.4431,.7526;-1.2464,1.4153,-.2058;-1.0307,.7306,-1.8616;-1.6465,.0112,-1.6693;-2.1115,.7297,.825;-.1632,.2974,-1.9021;2.5829,1.0944,.149;1.9846,.9415,.9133;.0994,-1.9995,.602;.6191,-1.739,-.1755;.3429,-1.3442,1.2712;1.4469,-.6248,-1.5197;1.9569,.0187,-.9676;2.0521,-.9728,-2.1763;.657,.544,1.9521;-.1692,.9331,1.5377;.6581,.8004,2.8757; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071330/Gau-17703.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071330/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF2/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-solo/ CONF2 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 4 5 5 5 6 7 7 10 11 11 12 13 13 14 15 16 16 19 19 2 3 13 11 6 9 20 7 8 10 16 12 17 19 14 15 16 19 17 18 20 21 0.9852 0.9574 1.7129 0.9592 0.9832 0.9662 1.5977 1.8047 0.9663 0.9705 1.8945 0.9827 1.672 1.7319 0.9708 0.9678 1.9322 2.0316 0.9895 0.9584 1.0029 0.9586 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 6 6 9 5 6 6 8 4 4 12 2 2 14 13 13 10 10 10 14 14 17 12 12 12 15 15 20 1 5 5 5 6 7 7 7 11 11 11 13 13 13 14 15 16 16 16 16 16 16 19 19 19 19 19 19 3 9 20 20 7 8 10 10 12 17 17 14 15 15 16 19 14 17 18 17 18 18 15 20 21 20 21 21 106.5547 101.56 106.903 105.6995 158.6767 91.3609 108.3314 104.2264 105.4455 111.3876 101.0325 103.8734 104.1796 103.7331 160.2597 154.1557 93.2686 103.5366 125.1106 101.9852 122.5353 107.0326 97.5206 107.1366 121.0396 95.4384 124.8735 107.1673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 7 11 11 5 1 7 11 11 5 2 10 12 17 20 2 10 12 17 20 13 16 19 16 19 13 16 19 16 19 5 2 7 5 2 5 2 7 5 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.1408 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 168.1483 166.1931 170.6574 175.0896 184.9877 188.222 176.2301 184.2772 176.3908 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 3 3 9 20 6 6 6 9 9 9 5 5 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 5 5 5 5 5 5 5 5 6 6 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 13 13 6 6 19 19 19 19 19 19 7 7 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 14 15 7 7 12 15 21 12 15 21 8 10 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 21 122.8123 -130.1061 -26.8046 83.7329 28.4388 -70.0394 161.1268 135.0757 36.5975 -92.2362 22.4488 -83.0273 61.6104 -40.4604 -164.9031 -31.6169 -133.6877 101.8696 -38.2587 -132.8365 97.2304 71.6652 -22.9126 -152.8457 140.5913 43.9279 -79.4684 27.5216 -69.1418 167.4619 65.8383 -42.8311 -59.3719 49.0696 -50.0836 54.5003 173.8811 -64.7701 43.3566 158.6813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 397.7288755738 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.44D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 20 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00205 0.00279 0.00352 0.00539 0.00632 0.00817 0.01189 0.01335 0.01650 0.01933 0.02279 0.02661 0.03084 0.03490 0.03929 0.04069 0.04430 0.04560 0.04644 0.05200 0.05449 0.05495 0.05864 0.06437 0.06660 0.06913 0.07317 0.07674 0.07992 0.08274 0.08888 0.09260 0.09799 0.10572 0.11398 0.12966 0.13258 0.14359 0.15883 0.16567 0.17766 0.46104 0.46813 0.48075 0.50108 0.51013 0.51776 0.52266 0.52817 0.54281 0.55165 0.55719 0.55883 0.55987 0.59917 0.86901 -2.05957144e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 1.87038 1.81616 3.25880 1.81726 1.85482 1.83627 3.09647 3.52574 1.83336 1.83740 3.63598 1.85723 3.25158 3.34331 1.84106 1.83760 3.61232 3.71775 1.86687 1.81732 1.89453 1.81752 1.87071 1.76594 1.87008 1.87199 2.67161 1.57822 1.95017 1.82598 1.85546 2.09504 1.83151 1.87120 1.87164 1.81607 2.81789 2.72862 1.56534 1.82915 2.21081 1.76563 2.15647 1.87069 1.65380 1.89147 2.13022 1.65428 2.19228 1.87526 2.92808 2.92616 2.93407 2.92886 3.00631 3.25986 3.32250 3.02290 3.26549 3.03343 2.14538 -2.23718 -0.41519 1.54265 0.39862 -1.25701 2.77181 2.25360 0.59797 -1.65640 0.35143 -1.49767 1.06076 -0.69195 -2.91402 -0.55872 -2.31143 1.74969 -0.87085 -2.44699 1.56958 1.16105 -0.41508 -2.68170 2.65602 0.99455 -1.22617 0.46843 -1.19305 2.86943 1.18430 -0.79510 -0.96533 1.01375 -0.86310 0.97003 3.05548 -1.23567 0.66546 2.68069 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00003 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00005 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -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 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00011 0.00002 -0.00008 0.00002 -0.00011 0.00011 0.00066 0.00146 -0.00001 0.00002 -0.00017 -0.00005 0.00026 0.00110 -0.00003 0.00007 0.00112 -0.00094 0.00001 0.00001 -0.00007 0.00003 -0.00010 -0.00024 0.00005 -0.00006 -0.00062 -0.00008 0.00014 -0.00008 -0.00008 -0.00063 -0.00030 -0.00052 -0.00007 -0.00022 -0.00030 0.00047 0.00024 0.00025 -0.00029 0.00022 -0.00033 0.00007 -0.00022 0.00004 0.00045 0.00018 -0.00024 -0.00023 0.00046 -0.00017 0.00007 -0.00033 0.00001 0.00012 -0.00030 0.00033 -0.00000 0.00026 0.00033 -0.00008 -0.00093 -0.00108 -0.00064 -0.00046 -0.00016 -0.00089 -0.00071 -0.00041 0.00099 0.00109 -0.00001 -0.00026 -0.00054 0.00007 -0.00017 -0.00045 0.00103 0.00076 0.00096 0.00026 -0.00001 0.00019 -0.00084 -0.00100 -0.00099 0.00013 -0.00003 -0.00002 0.00059 0.00098 0.00189 0.00117 -0.00076 -0.00044 -0.00035 -0.00144 -0.00140 -0.00166 -0.00002 -0.00001 -0.00022 0.00000 0.00001 -0.00001 -0.00010 0.00003 0.00001 -0.00000 -0.00000 -0.00004 0.00015 0.00034 -0.00001 -0.00002 0.00005 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00008 0.00010 0.00009 -0.00016 -0.00015 -0.00017 -0.00002 0.00002 -0.00001 -0.00007 -0.00004 0.00009 0.00007 0.00015 -0.00020 0.00012 -0.00003 0.00006 0.00003 -0.00001 0.00003 -0.00008 -0.00004 0.00004 -0.00000 -0.00000 -0.00012 0.00013 -0.00031 0.00008 -0.00026 0.00019 -0.00009 -0.00001 0.00022 0.00016 -0.00006 -0.00008 -0.00008 0.00010 0.00045 0.00035 -0.00003 0.00002 0.00013 0.00004 0.00009 0.00020 -0.00034 -0.00028 0.00021 0.00022 0.00031 0.00039 0.00041 0.00050 0.00021 0.00021 0.00021 0.00017 0.00018 0.00017 -0.00025 -0.00024 -0.00041 -0.00005 -0.00004 -0.00022 0.00051 0.00032 -0.00019 0.00001 -0.00041 -0.00035 -0.00045 -0.00004 -0.00001 0.00011 0.00009 0.00001 -0.00030 0.00002 -0.00010 0.00010 0.00056 0.00150 -0.00000 0.00002 -0.00018 -0.00009 0.00042 0.00144 -0.00004 0.00006 0.00117 -0.00094 -0.00001 0.00001 -0.00006 0.00002 -0.00002 -0.00014 0.00014 -0.00021 -0.00078 -0.00025 0.00012 -0.00006 -0.00009 -0.00070 -0.00033 -0.00044 0.00001 -0.00007 -0.00050 0.00059 0.00021 0.00032 -0.00026 0.00020 -0.00030 -0.00001 -0.00026 0.00008 0.00045 0.00017 -0.00036 -0.00010 0.00015 -0.00009 -0.00018 -0.00014 -0.00008 0.00010 -0.00008 0.00049 -0.00007 0.00017 0.00025 0.00002 -0.00048 -0.00073 -0.00067 -0.00043 -0.00002 -0.00085 -0.00062 -0.00021 0.00066 0.00081 0.00019 -0.00004 -0.00023 0.00047 0.00024 0.00005 0.00124 0.00098 0.00117 0.00043 0.00017 0.00037 -0.00109 -0.00123 -0.00140 0.00008 -0.00007 -0.00024 0.00110 0.00130 0.00170 0.00118 -0.00117 -0.00079 -0.00080 -0.00148 -0.00141 -0.00155 1.87047 1.81617 3.25850 1.81729 1.85472 1.83637 3.09703 3.52724 1.83336 1.83741 3.63581 1.85713 3.25200 3.34476 1.84102 1.83766 3.61349 3.71681 1.86685 1.81733 1.89446 1.81753 1.87069 1.76579 1.87023 1.87177 2.67083 1.57797 1.95030 1.82592 1.85538 2.09433 1.83118 1.87076 1.87165 1.81600 2.81738 2.72921 1.56554 1.82946 2.21055 1.76583 2.15617 1.87068 1.65354 1.89155 2.13066 1.65445 2.19192 1.87516 2.92824 2.92607 2.93388 2.92872 3.00622 3.25997 3.32242 3.02340 3.26542 3.03361 2.14563 -2.23716 -0.41567 1.54192 0.39796 -1.25744 2.77178 2.25275 0.59735 -1.65661 0.35209 -1.49685 1.06095 -0.69199 -2.91424 -0.55826 -2.31119 1.74973 -0.86961 -2.44601 1.57075 1.16149 -0.41491 -2.68134 2.65494 0.99331 -1.22757 0.46851 -1.19312 2.86919 1.18540 -0.79380 -0.96363 1.01493 -0.86427 0.96924 3.05467 -1.23714 0.66406 2.67914 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000010 0.001310 0.000423 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.015808e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 4 5 5 5 6 7 7 10 11 11 12 13 13 14 15 16 16 19 19 2 3 13 11 6 9 20 7 8 10 16 12 17 19 14 15 16 19 17 18 20 21 0.9898 0.9611 1.7245 0.9617 0.9815 0.9717 1.6386 1.8657 0.9702 0.9723 1.9241 0.9828 1.7207 1.7692 0.9742 0.9724 1.9116 1.9673 0.9879 0.9617 1.0025 0.9618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 6 6 9 5 6 6 8 4 4 12 2 2 14 13 13 10 10 10 14 14 17 12 12 12 15 15 20 1 5 5 5 6 7 7 7 11 11 11 13 13 13 14 15 16 16 16 16 16 16 19 19 19 19 19 19 3 9 20 20 7 8 10 10 12 17 17 14 15 15 16 19 14 17 18 17 18 18 15 20 21 20 21 21 107.1837 101.1807 107.1479 107.2569 153.0718 90.4254 111.7367 104.6212 106.3102 120.0369 104.9379 107.2116 107.2371 104.0532 161.453 156.3385 89.6872 104.8024 126.67 101.1632 123.5566 107.1824 94.7557 108.3732 122.0524 94.783 125.6087 107.4445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A29 A30 A31 A32 A33 A34 A35 A36 A37 1 7 11 11 5 1 7 11 11 2 10 12 17 20 2 10 12 17 13 16 19 16 19 13 16 19 16 5 2 7 5 2 5 2 7 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 167.7669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.6564 168.1096 167.8116 172.2488 186.7764 190.3653 173.1997 187.0988 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 3 3 9 20 6 6 6 9 9 9 5 5 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 5 5 5 5 5 5 5 5 6 6 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 13 13 6 6 19 19 19 19 19 19 7 7 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 14 15 7 7 12 15 21 12 15 21 8 10 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 20 122.9213 -128.1811 -23.7886 88.3873 22.8395 -72.0213 158.8129 129.1218 34.261 -94.9049 20.1353 -85.8099 60.7769 -39.6457 -166.9609 -32.0126 -132.4352 100.2496 -49.8962 -140.2019 89.9301 66.5235 -23.7822 -153.6502 152.179 56.9833 -70.2541 26.8392 -68.3565 164.4061 67.8554 -45.556 -55.3096 58.0835 -49.4522 55.5787 175.0659 -70.7986 38.1283 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0190755285 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:-2.3727,-1.2117,-.1081;-1.5084,-1.5885,.1777;-3.003,-1.9322,-.0923;2.4303,2.0032,-.1172;-1.4638,1.4431,.7526;-1.2464,1.4153,-.2058;-1.0307,.7306,-1.8616;-1.6465,.0112,-1.6693;-2.1115,.7297,.825;-.1632,.2974,-1.9021;2.5829,1.0944,.149;1.9846,.9415,.9133;.0994,-1.9995,.602;.6191,-1.739,-.1755;.3429,-1.3442,1.2712;1.4469,-.6248,-1.5197;1.9569,.0187,-.9676;2.0521,-.9728,-2.1763;.657,.5439,1.952;-.1692,.9331,1.5377;.6581,.8004,2.8757; 0.000000 0.985231 0.000000 0.957415 1.557196 0.000000 5.779627 5.338570 6.708825 0.000000 2.935135 3.085958 3.804680 4.029166 0.000000 2.859939 3.039484 3.782101 3.724391 0.983176 0.000000 2.940722 3.124880 3.756410 4.079314 2.743984 1.804724 0.000000 2.111896 2.447377 2.846731 4.795567 2.819507 2.067253 0.966268 0.000000 2.169806 2.481258 2.953286 4.810066 0.966246 1.510301 2.895843 2.637078 0.000000 3.221447 3.113193 4.038715 3.580760 3.170509 2.302296 0.970481 1.528534 3.379356 0.000000 5.471972 4.892630 6.357767 0.959185 4.106367 3.859059 4.151256 4.729463 4.756818 3.519002 0.000000 4.966453 4.375278 5.843416 1.545234 3.488406 3.451951 4.103236 4.551989 4.102462 3.599260 0.982680 0.000000 2.689991 1.712865 3.179834 4.687405 3.783901 3.758234 3.846981 3.499983 3.519380 3.408104 3.993181 3.507207 0.000000 3.038655 2.161873 3.628212 4.157863 3.914826 3.664763 3.415173 3.229218 3.814631 2.782123 3.462678 3.199260 0.970768 0.000000 3.048683 2.163941 3.660571 4.182065 3.361859 3.510253 4.000679 3.800190 3.244033 3.608444 3.496276 2.836839 0.967781 1.524815 0.000000 4.114166 3.541725 4.852684 3.136998 4.232309 3.625237 2.844730 3.161697 4.471529 1.894516 2.651578 2.943182 2.864792 1.932247 3.086340 0.000000 4.582389 3.987913 5.401228 2.210289 4.085292 3.576572 3.198723 3.671165 4.502298 2.333657 1.672013 2.095265 3.160253 2.346665 3.078113 0.989528 0.000000 4.890157 4.312548 5.551417 3.638635 5.174694 4.523957 3.536152 3.860766 5.407597 2.568323 3.156266 3.635258 3.547703 2.577593 3.865848 0.958384 1.566282 0.000000 4.062730 3.519166 4.868900 3.091200 2.597130 3.006390 4.174554 4.324862 2.994842 3.948191 2.695048 1.731887 2.933040 3.120840 2.031555 3.747415 3.238802 4.614133 0.000000 3.487736 3.162491 4.347075 3.262047 1.597677 2.105382 3.512598 3.649305 2.078859 3.498090 3.086878 2.242469 3.089937 3.270538 2.349279 3.792986 3.410703 4.728705 1.002854 0.000000 4.705039 4.204709 5.447882 3.680301 3.069661 3.674293 5.029761 5.156663 3.446796 4.873923 3.350617 2.372855 3.649871 3.969879 2.696870 4.687573 4.131451 5.532686 0.958602 1.578650 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:-2.6079,-.1202,.4921;-1.8621,-.175,1.1335;-3.4101,-.269,.9931;2.8818,.221,-1.2831;-.931,1.5237,-1.2688;-.8081,.6089,-1.6075;-.9258,-1.1909,-1.6694;-1.6995,-1.1832,-1.0907;-1.7432,1.4318,-.7535;-.219,-1.5622,-1.1178;2.7971,.0749,-.3389;2.2437,.8164,-.0078;-.4028,-.2599,2.0264;.1041,-.9561,1.5782;.0665,.5533,1.7916;1.0971,-1.8858,.206;1.8088,-1.2332,-.0105;1.5267,-2.7282,.3618;.9466,1.8473,.4962;.2302,1.7841,-.2028;1.0936,2.779,.6672; 1.3910655 1.0063071 0.9340504 -19.14347 -19.14305 -19.14122 -19.12587 -19.12575 -19.12305 -19.11487 -1.04620 -1.03533 -1.02792 -1.01979 -1.01697 -1.00482 -1.00173 -0.56645 -0.56001 -0.55209 -0.54407 -0.53312 -0.53041 -0.52437 -0.45359 -0.43332 -0.42296 -0.40372 -0.40025 -0.39431 -0.36895 -0.34302 -0.34169 -0.33749 -0.32819 -0.32499 -0.31984 -0.30920 -0.00855 0.02662 0.02790 0.04646 0.07082 0.08733 0.08928 0.10625 0.11050 0.12226 0.13519 0.14521 0.15487 0.15926 0.16232 0.16994 0.17356 0.17801 0.19518 0.20358 0.20912 0.21250 0.22212 0.22614 0.23330 0.24600 0.25188 0.25508 0.26096 0.26585 0.26941 0.27226 0.27992 0.29419 0.31509 0.32718 0.33524 0.40489 0.43219 0.44294 0.44414 0.46737 0.49788 0.50991 0.51407 0.52648 0.53638 0.54435 0.55488 0.56437 0.59493 0.61819 0.62166 0.62978 0.63859 0.65928 0.89620 0.92717 0.93723 0.93949 0.94872 0.96387 0.97806 0.98459 1.00310 1.01103 1.02653 1.04496 1.05041 1.05168 1.05463 1.05924 1.07835 1.08587 1.09337 1.10111 1.12126 1.19979 1.21658 1.24340 1.27109 1.28666 1.29915 1.31654 1.33183 1.33960 1.35264 1.35900 1.38942 1.41080 1.41385 1.42557 1.46023 1.47946 1.49978 1.52241 1.54649 1.55057 1.56937 1.57131 1.59779 1.62872 1.63611 1.66616 1.69516 1.72202 1.74400 1.76066 1.77226 1.79174 1.81597 1.84158 1.99811 2.02398 2.03894 2.05163 2.07364 2.12815 2.16489 2.23075 2.27875 2.28591 2.33749 2.35388 2.39509 2.42670 2.46544 2.49683 2.50971 2.58436 2.61363 2.64016 2.65525 2.67579 2.69494 2.72504 2.74308 2.80679 2.83623 2.85347 3.05589 3.06575 3.07698 3.08828 3.10429 3.11711 3.12754 3.13400 3.14472 3.15843 3.16316 3.18089 3.19159 3.21266 3.29006 3.29823 3.31319 3.31776 3.35098 3.36233 3.38528 3.63455 3.65380 3.68389 3.72019 3.74201 3.74885 3.76913 3.88294 3.89272 3.91087 3.92039 3.92874 3.93240 3.95135 4.97756 4.98120 4.98501 5.00254 5.00944 5.03316 5.06872 5.37494 5.38725 5.39643 5.42021 5.44030 5.45289 5.48635 5.62925 5.64561 5.66634 5.67357 5.67933 5.69709 5.71258 49.86497 49.90187 49.91067 49.91407 49.91687 49.94479 49.95480 1-A. 0.9260 0.3265 0.9424 1.3610 -41.9557 -38.1575 -56.0231 -0.2829 -7.3593 0.3974 3.4231 7.2213 -10.6443 -0.2829 -7.3593 0.3974 -40.5936 -0.0676 -2.8611 22.9223 -5.5236 1.8161 13.7611 5.6026 19.6342 0.2709 -760.7851 -368.6158 -491.7034 7.1929 -80.1378 -11.0568 13.5670 -27.3201 -1.2420 -185.8776 -169.7378 -171.3217 -9.3452 1.1814 1.3142 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:-2.4082,-1.1847,-.0948;-1.5442,-1.5815,.1802;-3.0674,-1.8828,-.0529;2.6493,2.0235,-.0224;-1.5414,1.385,.7717;-1.2884,1.422,-.176;-1.0525,.6662,-1.8654;-1.6569,-.0568,-1.6343;-2.15,.6276,.7748;-.1825,.2408,-1.9513;2.5959,1.08,.1559;1.9758,.9765,.9113;.1061,-1.8916,.5729;.6372,-1.6601,-.2104;.3715,-1.2361,1.2403;1.4876,-.6426,-1.5872;2.0055,.007,-1.0528;2.0895,-1.0223,-2.2341;.6394,.5614,1.9938;-.2065,.9394,1.611;.6547,.7794,2.9305; 0.000000 0.989762 0.000000 0.961068 1.570140 0.000000 5.989663 5.533725 6.923925 0.000000 2.847073 3.024918 3.699667 4.312714 0.000000 2.838206 3.035311 3.755229 3.986292 0.981530 0.000000 2.898041 3.078669 3.720545 4.352267 2.776660 1.865742 0.000000 2.051060 2.372739 2.797351 5.046606 2.807277 2.109292 0.970174 0.000000 2.026651 2.366561 2.797987 5.061358 0.971712 1.509140 2.859500 2.552530 0.000000 3.229954 3.117412 4.054232 3.862284 3.251223 2.402090 0.972309 1.537159 3.384175 0.000000 5.498493 4.921875 6.394960 0.961654 4.193951 3.913430 4.191446 4.752178 4.807467 3.586642 0.000000 4.990311 4.412325 5.877063 1.556125 3.543561 3.469245 4.120373 4.554580 4.142819 3.659792 0.982801 0.000000 2.695805 1.724482 3.234644 4.706361 3.672837 3.672192 3.718845 3.368418 3.387769 3.316884 3.899164 3.440418 0.000000 3.084491 2.217491 3.714677 4.201464 3.870811 3.634300 3.317513 3.140220 3.737996 2.704806 3.388037 3.162556 0.974246 0.000000 3.084221 2.216588 3.730564 4.172224 3.278578 3.438983 3.910526 3.710623 3.169896 3.560133 3.389428 2.752760 0.972418 1.534549 0.000000 4.206972 3.632763 4.963933 3.302441 4.341685 3.736340 2.871011 3.198918 4.519390 1.924080 2.689660 3.017061 2.852090 1.911559 3.097212 0.000000 4.671109 4.079732 5.505119 2.354143 4.219922 3.690615 3.232128 3.708818 4.581890 2.376826 1.720663 2.190526 3.139324 2.315433 3.077917 0.987904 0.000000 4.983182 4.398280 5.664962 3.805464 5.292690 4.649744 3.585961 3.914963 5.454246 2.614766 3.223074 3.728507 3.545193 2.571223 3.881805 0.961683 1.569110 0.000000 4.086531 3.556627 4.889175 3.200391 2.632116 3.027435 4.215169 4.338041 3.044928 4.042585 2.734009 1.769206 2.884537 3.129436 1.967346 3.872064 3.384560 4.741924 0.000000 3.502804 3.192477 4.349559 3.463894 1.638582 2.144002 3.588316 3.691629 2.138660 3.630261 3.160782 2.292016 3.031512 3.284312 2.281328 3.949865 3.585808 4.889220 1.002540 0.000000 4.731987 4.239462 5.462773 3.774352 3.138466 3.720037 5.091957 5.184564 3.540684 4.982237 3.399553 2.420989 3.604608 3.976945 2.645545 4.808869 4.276374 5.654831 0.961788 1.583743 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:-2.6096,-.1592,.5289;-1.855,-.1874,1.1687;-3.4167,-.2808,1.0363;3.0773,.3331,-1.2856;-1.0852,1.4605,-1.2483;-.8889,.5684,-1.6077;-.9496,-1.2956,-1.5571;-1.6982,-1.2618,-.941;-1.8605,1.2735,-.6931;-.218,-1.6656,-1.0343;2.804,.1523,-.3814;2.2245,.8996,-.1137;-.3113,-.1953,1.9374;.2119,-.9067,1.526;.1475,.6196,1.671;1.2017,-1.9167,.2398;1.8952,-1.2642,-.0232;1.6511,-2.7421,.4438;.8953,1.9391,.4179;.147,1.8588,-.2444;1.0206,2.8753,.5993; 1.4036117 1.0124483 0.9010652 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= 3.93D-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 3.64308077e-01 1.28464478e-01 3.70777427e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 -0.000274025 0.006371466 -0.001382085 0.001813462 -0.002751005 0.000704338 -0.002714409 -0.002503361 0.000059872 0.000770562 0.003806786 -0.000286402 0.000468721 0.001223646 0.000301270 -0.000170581 0.000921924 -0.001815782 -0.000314683 0.003386043 0.000474180 -0.002631762 -0.003077689 0.000841036 -0.003004634 -0.002670633 -0.000272494 0.002722637 -0.001940465 -0.001190705 0.000937591 -0.001826298 -0.001123865 -0.000798408 0.000274721 0.001857601 -0.002438752 -0.001156195 0.000025357 0.002387711 0.000755989 -0.002608566 0.002019429 0.002444533 0.002786255 -0.003973101 -0.000767566 0.001010986 0.002200667 0.000233291 0.000260711 0.002063681 -0.001358889 -0.002500175 0.001724758 -0.003456412 -0.001397308 -0.000980999 0.001294667 0.000968499 0.000192134 0.000795448 0.003287276 0.006371466 0.002035064 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.325795954101 -535.325797094632 -0.000001140531 -535.325797079268 0.000000015365 -535.325797116018 -0.000000036750 -535.325797116239 -0.000000000221 -535.325797116307 -0.000000000068 -535.325797116324 -0.000000000017 -535.325797116 7 5.336072830020e+02 -2.059230232605e+03 5.938338569855e+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) PT3646.300S Mon Apr 24 04:31:08 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 -0.757568 0.403403 0.305479 0.264529 -0.626119 0.339214 -0.627350 0.311885 0.306794 0.366528 -0.643370 0.397764 -0.598305 0.326992 0.316359 -0.770912 0.422220 0.307190 -0.805431 0.454775 0.305922 -0.00000 -19.14459 -19.14412 -19.14057 -19.12961 -19.11991 -19.11968 -19.10928 -1.04236 -1.03311 -1.02569 -1.01901 -1.01118 -1.00172 -0.99515 -0.56584 -0.55928 -0.55026 -0.54673 -0.52946 -0.52366 -0.51780 -0.45150 -0.42952 -0.42109 -0.40360 -0.39602 -0.38981 -0.36486 -0.34303 -0.34120 -0.33598 -0.32871 -0.32264 -0.31598 -0.30298 -0.00725 0.02589 0.02685 0.04696 0.07256 0.08728 0.09240 0.10906 0.11142 0.12066 0.13505 0.14307 0.15582 0.16266 0.16628 0.16792 0.17242 0.18100 0.19752 0.20530 0.21000 0.21531 0.22271 0.22705 0.23333 0.24805 0.25107 0.25905 0.26178 0.26686 0.26801 0.27374 0.27624 0.28974 0.31002 0.31751 0.32576 0.40964 0.42781 0.43783 0.44595 0.45998 0.48598 0.50739 0.51464 0.52646 0.53754 0.54769 0.55504 0.57117 0.59325 0.61632 0.62351 0.62788 0.62949 0.66224 0.90733 0.92314 0.93424 0.94554 0.95550 0.96549 0.98740 0.98935 0.99708 1.01594 1.02433 1.03525 1.04483 1.05183 1.05268 1.06252 1.07553 1.08595 1.08970 1.09652 1.12379 1.20752 1.22992 1.24104 1.26205 1.28655 1.30145 1.31225 1.32849 1.33463 1.34978 1.36191 1.39398 1.39756 1.41105 1.41801 1.46030 1.48975 1.49550 1.52601 1.53782 1.55791 1.56499 1.57753 1.59780 1.61628 1.64143 1.67161 1.69311 1.72962 1.74263 1.77122 1.77864 1.80027 1.81824 1.84706 2.00262 2.01755 2.03232 2.04438 2.09917 2.16682 2.17828 2.22625 2.27651 2.28555 2.30746 2.33134 2.36786 2.41152 2.46211 2.47880 2.49660 2.52144 2.59410 2.61795 2.64618 2.67105 2.68363 2.71605 2.73339 2.79612 2.82405 2.85768 3.05534 3.06888 3.07821 3.09619 3.11013 3.11913 3.12848 3.13969 3.14074 3.15818 3.16592 3.18775 3.19006 3.20792 3.28095 3.29752 3.30769 3.31140 3.34733 3.36434 3.39373 3.64235 3.66324 3.68205 3.71179 3.73084 3.74823 3.76562 3.88064 3.88750 3.90727 3.91613 3.92432 3.93014 3.95082 4.97543 4.98007 4.98592 4.99624 5.00601 5.03684 5.07949 5.36243 5.38288 5.40002 5.41503 5.43810 5.44282 5.47202 5.62344 5.63609 5.64984 5.65570 5.67225 5.67290 5.71527 49.85929 49.89717 49.90475 49.90649 49.91410 49.94358 49.95276 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 -0.757822 0.399722 0.313471 0.271021 -0.612697 0.325048 -0.631123 0.312427 0.313894 0.359282 -0.652182 0.392003 -0.616498 0.333754 0.322987 -0.747048 0.406524 0.307622 -0.788694 0.441573 0.306736 -0.00000 5.40606622e-01 1.59159923e-01 4.36212172e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3741 0.4045 1.1087 1.8114 -39.5293 -37.9887 -55.3795 -0.2305 -8.8957 -0.6518 4.7699 6.3104 -11.0803 -0.2305 -8.8957 -0.6518 -31.1411 2.9881 -3.2863 26.0647 -6.9816 1.7586 13.4071 5.0703 20.7894 -1.5755 -736.7540 -382.1971 -451.0704 4.5433 -99.9052 -12.5051 8.1815 -32.2799 -5.0324 -193.5605 -165.9973 -169.7533 -13.2454 -1.2312 3.2905 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3257971 1.817E-9 1.991E-5 0.5721841,-2.5139819,1.9417979,7.30647,-3.954161,4.5828908 C01 [X(H14O7)] 0.587148 -0.1975364 0.3522854 -0.000017947 -0.000000729 -0.000009555 0.000039202 -0.000015995 0.000013553 -0.000003167 0.000000781 0.000001132 -0.000008344 0.000002675 -0.000012841 0.000019720 0.000041668 -0.000010919 0.000002510 0.000001773 0.000011707 -0.000008192 0.000000759 -0.000026814 -0.000001705 0.000005265 0.000018006 -0.000009795 -0.000034997 -0.000000322 0.000006892 -0.000009724 0.000001335 0.000014228 0.000008922 0.000043269 0.000038715 -0.000000486 -0.000049006 0.000008863 0.000047070 0.000000902 -0.000034407 -0.000063274 -0.000011704 -0.000016472 0.000009496 0.000003857 -0.000008089 0.000025270 0.000010462 0.000002435 -0.000008570 -0.000016486 0.000011994 0.000003566 0.000001030 -0.000020781 0.000010865 0.000029040 -0.000015974 -0.000010063 -0.000000799 0.000000317 -0.000014275 0.000004152 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:-2.4082,-1.1847,-.0948;-1.5442,-1.5815,.1802;-3.0674,-1.8828,-.0529;2.6493,2.0235,-.0224;-1.5414,1.385,.7717;-1.2884,1.422,-.176;-1.0525,.6662,-1.8654;-1.6569,-.0568,-1.6343;-2.15,.6276,.7748;-.1825,.2408,-1.9513;2.5959,1.08,.1559;1.9758,.9765,.9113;.1061,-1.8916,.5729;.6372,-1.6601,-.2104;.3715,-1.2361,1.2403;1.4876,-.6426,-1.5872;2.0055,.007,-1.0528;2.0895,-1.0223,-2.2341;.6394,.5614,1.9938;-.2065,.9394,1.611;.6547,.7794,2.9305; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF2 gas 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:-2.4082,-1.1847,-.0948;-1.5442,-1.5815,.1802;-3.0674,-1.8828,-.0529;2.6493,2.0235,-.0224;-1.5414,1.385,.7717;-1.2884,1.422,-.176;-1.0525,.6662,-1.8654;-1.6569,-.0568,-1.6343;-2.15,.6276,.7748;-.1825,.2408,-1.9513;2.5959,1.08,.1559;1.9758,.9765,.9113;.1061,-1.8916,.5729;.6372,-1.6601,-.2104;.3715,-1.2361,1.2403;1.4876,-.6426,-1.5872;2.0055,.007,-1.0528;2.0895,-1.0223,-2.2341;.6394,.5614,1.9938;-.2065,.9394,1.611;.6547,.7794,2.9305; Optimization 7H2O-solo/ CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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/gas/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 1 1 2 4 5 5 5 6 7 7 10 11 11 12 13 13 14 15 16 16 19 19 2 3 13 11 6 9 20 7 8 10 16 12 17 19 14 15 16 19 17 18 20 21 0.9898 0.9611 1.7245 0.9617 0.9815 0.9717 1.6386 1.8657 0.9702 0.9723 1.9241 0.9828 1.7207 1.7692 0.9742 0.9724 1.9116 1.9673 0.9879 0.9617 1.0025 0.9618 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 6 6 9 5 6 6 8 4 4 12 2 2 14 13 13 10 10 10 14 14 17 12 12 12 15 15 20 1 5 5 5 6 7 7 7 11 11 11 13 13 13 14 15 16 16 16 16 16 16 19 19 19 19 19 19 3 9 20 20 7 8 10 10 12 17 17 14 15 15 16 19 14 17 18 17 18 18 15 20 21 20 21 21 107.1837 101.1807 107.1479 107.2569 153.0718 90.4254 111.7367 104.6212 106.3102 120.0369 104.9379 107.2116 107.2371 104.0532 161.453 156.3385 89.6872 104.8024 126.67 101.1632 123.5566 107.1824 94.7557 108.3732 122.0524 94.783 125.6087 107.4445 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 7 11 11 5 1 7 11 11 5 2 10 12 17 20 2 10 12 17 20 13 16 19 16 19 13 16 19 16 19 5 2 7 5 2 5 2 7 5 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 167.7669 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.6564 168.1096 167.8116 172.2488 186.7764 190.3653 173.1997 187.0988 173.803 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 3 3 9 20 6 6 6 9 9 9 5 5 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 5 5 5 5 5 5 5 5 6 6 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 13 13 6 6 19 19 19 19 19 19 7 7 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 14 15 7 7 12 15 21 12 15 21 8 10 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 21 122.9213 -128.1811 -23.7886 88.3873 22.8395 -72.0213 158.8129 129.1218 34.261 -94.9049 20.1353 -85.8099 60.7769 -39.6457 -166.9609 -32.0126 -132.4352 100.2496 -49.8962 -140.2019 89.9301 66.5235 -23.7822 -153.6502 152.179 56.9833 -70.2541 26.8392 -68.3565 164.4061 67.8554 -45.556 -55.3096 58.0835 -49.4522 55.5787 175.0659 -70.7986 38.1283 153.5922 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00046 0.00069 0.00103 0.00149 0.00191 0.00237 0.00304 0.00359 0.00410 0.00437 0.00555 0.00662 0.00759 0.00837 0.00905 0.01042 0.01063 0.01233 0.01419 0.01434 0.01516 0.01712 0.01746 0.01767 0.01833 0.01909 0.02064 0.02213 0.02350 0.02441 0.02818 0.02899 0.03923 0.04598 0.05298 0.05418 0.05940 0.06396 0.07598 0.10292 0.12488 0.13534 0.39751 0.41349 0.43464 0.44428 0.45071 0.46775 0.48702 0.49553 0.49930 0.50126 0.53800 0.54071 0.54113 0.54135 0.56030 Angle between quadratic step and forces= 67.51 degrees. 1 2 3 0.00138407 0.00000833 0.00000000 0.00001589 0.00000255 0.00000255 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 1.87038 1.81616 3.25880 1.81726 1.85482 1.83627 3.09647 3.52574 1.83336 1.83740 3.63598 1.85723 3.25158 3.34331 1.84106 1.83760 3.61232 3.71775 1.86687 1.81732 1.89453 1.81752 1.87071 1.76594 1.87008 1.87199 2.67161 1.57822 1.95017 1.82598 1.85546 2.09504 1.83151 1.87120 1.87164 1.81607 2.81789 2.72862 1.56534 1.82915 2.21081 1.76563 2.15647 1.87069 1.65380 1.89147 2.13022 1.65428 2.19228 1.87526 2.92808 2.92616 2.93407 2.92886 3.00631 3.25986 3.32250 3.02290 3.26549 3.03343 2.14538 -2.23718 -0.41519 1.54265 0.39862 -1.25701 2.77181 2.25360 0.59797 -1.65640 0.35143 -1.49767 1.06076 -0.69195 -2.91402 -0.55872 -2.31143 1.74969 -0.87085 -2.44699 1.56958 1.16105 -0.41508 -2.68170 2.65602 0.99455 -1.22617 0.46843 -1.19305 2.86943 1.18430 -0.79510 -0.96533 1.01375 -0.86310 0.97003 3.05548 -1.23567 0.66546 2.68069 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00003 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00005 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -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 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00000 -0.00145 0.00003 -0.00010 0.00013 0.00026 0.00186 0.00001 0.00002 0.00004 -0.00025 0.00133 0.00297 -0.00015 0.00011 0.00344 -0.00352 -0.00009 0.00002 -0.00002 -0.00001 0.00019 -0.00007 0.00014 -0.00080 -0.00130 -0.00072 -0.00046 0.00004 -0.00024 -0.00199 -0.00108 0.00048 -0.00039 0.00025 -0.00375 0.00333 -0.00058 0.00061 -0.00105 0.00105 0.00072 -0.00030 0.00005 0.00041 0.00111 0.00016 -0.00201 0.00022 -0.00051 0.00108 -0.00076 0.00054 -0.00051 0.00016 0.00004 0.00040 -0.00079 -0.00051 -0.00186 -0.00163 0.00090 0.00004 0.00040 0.00041 0.00264 -0.00002 -0.00001 0.00222 -0.00048 -0.00016 0.00223 0.00120 0.00231 0.00291 0.00188 0.00299 0.00232 0.00256 0.00086 0.00017 0.00041 -0.00129 -0.00448 -0.00467 -0.00642 -0.00110 -0.00130 -0.00304 0.00630 0.00643 0.00409 0.00458 -0.00588 -0.00532 -0.00438 -0.00411 -0.00367 -0.00412 0.00015 -0.00000 -0.00145 0.00003 -0.00009 0.00013 0.00026 0.00186 0.00001 0.00002 0.00004 -0.00025 0.00133 0.00297 -0.00015 0.00011 0.00344 -0.00352 -0.00009 0.00002 -0.00002 -0.00001 0.00019 -0.00007 0.00014 -0.00080 -0.00130 -0.00072 -0.00047 0.00004 -0.00024 -0.00200 -0.00108 0.00047 -0.00039 0.00026 -0.00375 0.00334 -0.00058 0.00061 -0.00104 0.00105 0.00072 -0.00031 0.00005 0.00041 0.00111 0.00016 -0.00201 0.00022 -0.00051 0.00108 -0.00075 0.00055 -0.00051 0.00016 0.00004 0.00040 -0.00079 -0.00052 -0.00186 -0.00163 0.00090 0.00004 0.00040 0.00041 0.00264 -0.00002 -0.00001 0.00222 -0.00048 -0.00016 0.00223 0.00120 0.00231 0.00291 0.00188 0.00299 0.00232 0.00256 0.00086 0.00017 0.00042 -0.00129 -0.00448 -0.00467 -0.00642 -0.00111 -0.00130 -0.00304 0.00630 0.00643 0.00408 0.00457 -0.00587 -0.00532 -0.00438 -0.00411 -0.00367 -0.00412 1.87053 1.81615 3.25735 1.81730 1.85473 1.83640 3.09673 3.52760 1.83337 1.83742 3.63602 1.85697 3.25291 3.34628 1.84091 1.83771 3.61576 3.71423 1.86678 1.81734 1.89451 1.81751 1.87090 1.76587 1.87022 1.87119 2.67031 1.57750 1.94971 1.82602 1.85522 2.09304 1.83043 1.87167 1.87125 1.81634 2.81413 2.73196 1.56475 1.82976 2.20976 1.76668 2.15719 1.87038 1.65385 1.89188 2.13133 1.65443 2.19027 1.87548 2.92757 2.92723 2.93331 2.92941 3.00580 3.26002 3.32254 3.02330 3.26470 3.03292 2.14352 -2.23881 -0.41429 1.54269 0.39902 -1.25660 2.77445 2.25358 0.59796 -1.65418 0.35095 -1.49782 1.06299 -0.69075 -2.91171 -0.55581 -2.30955 1.75268 -0.86853 -2.44442 1.57044 1.16123 -0.41466 -2.68299 2.65155 0.98987 -1.23258 0.46733 -1.19434 2.86638 1.19060 -0.78867 -0.96125 1.01832 -0.86898 0.96471 3.05110 -1.23978 0.66179 2.67657 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000010 0.006414 0.001384 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.354146e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 396.4822149736 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) -0.0189194726 0.000000 0.989762 0.000000 0.961068 1.570140 0.000000 5.989663 5.533725 6.923925 0.000000 2.847073 3.024918 3.699667 4.312714 0.000000 2.838206 3.035311 3.755229 3.986292 0.981530 0.000000 2.898041 3.078669 3.720545 4.352267 2.776660 1.865742 0.000000 2.051060 2.372739 2.797351 5.046606 2.807277 2.109292 0.970174 0.000000 2.026651 2.366561 2.797987 5.061358 0.971712 1.509140 2.859500 2.552530 0.000000 3.229954 3.117412 4.054232 3.862284 3.251223 2.402090 0.972309 1.537159 3.384175 0.000000 5.498493 4.921875 6.394960 0.961654 4.193951 3.913430 4.191446 4.752178 4.807467 3.586642 0.000000 4.990311 4.412325 5.877063 1.556125 3.543561 3.469245 4.120373 4.554580 4.142819 3.659792 0.982801 0.000000 2.695805 1.724482 3.234644 4.706361 3.672837 3.672192 3.718845 3.368418 3.387769 3.316884 3.899164 3.440418 0.000000 3.084491 2.217491 3.714677 4.201464 3.870811 3.634300 3.317513 3.140220 3.737996 2.704806 3.388037 3.162556 0.974246 0.000000 3.084221 2.216588 3.730564 4.172224 3.278578 3.438983 3.910526 3.710623 3.169896 3.560133 3.389428 2.752760 0.972418 1.534549 0.000000 4.206972 3.632763 4.963933 3.302441 4.341685 3.736340 2.871011 3.198918 4.519390 1.924080 2.689660 3.017061 2.852090 1.911559 3.097212 0.000000 4.671109 4.079732 5.505119 2.354143 4.219922 3.690615 3.232128 3.708818 4.581890 2.376826 1.720663 2.190526 3.139324 2.315433 3.077917 0.987904 0.000000 4.983182 4.398280 5.664962 3.805464 5.292690 4.649744 3.585961 3.914963 5.454246 2.614766 3.223074 3.728507 3.545193 2.571223 3.881805 0.961683 1.569110 0.000000 4.086531 3.556627 4.889175 3.200391 2.632116 3.027435 4.215169 4.338041 3.044928 4.042585 2.734009 1.769206 2.884537 3.129436 1.967346 3.872064 3.384560 4.741924 0.000000 3.502804 3.192477 4.349559 3.463894 1.638582 2.144002 3.588316 3.691629 2.138660 3.630261 3.160782 2.292016 3.031512 3.284312 2.281328 3.949865 3.585808 4.889220 1.002540 0.000000 4.731987 4.239462 5.462773 3.774352 3.138466 3.720037 5.091957 5.184564 3.540684 4.982237 3.399553 2.420989 3.604608 3.976945 2.645545 4.808869 4.276374 5.654831 0.961788 1.583743 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:-2.6096,-.1592,.5289;-1.855,-.1874,1.1687;-3.4167,-.2808,1.0363;3.0773,.3331,-1.2856;-1.0852,1.4605,-1.2483;-.8889,.5684,-1.6077;-.9496,-1.2956,-1.5571;-1.6982,-1.2618,-.941;-1.8605,1.2735,-.6931;-.218,-1.6656,-1.0343;2.804,.1523,-.3814;2.2245,.8996,-.1137;-.3113,-.1953,1.9374;.2119,-.9067,1.526;.1475,.6196,1.671;1.2017,-1.9167,.2398;1.8952,-1.2642,-.0232;1.6511,-2.7421,.4438;.8953,1.9391,.4179;.147,1.8588,-.2444;1.0206,2.8753,.5993; 1.4036117 1.0124483 0.9010652 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.93D-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 -535.325797116326 -535.325797116 1 5.336072858419e+02 -2.059230231543e+03 5.938338530842e+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 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. 6371 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068028. 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= 3.08D+01 1.19D+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= 1.98D+00 2.67D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.60D-02 1.52D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 4.67D-05 9.26D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 6.83D-08 2.67D-05. 37 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 4.86D-11 8.54D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.85D-14 2.27D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 355 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.238 0.220 62.573 -0.747 0.307 56.629 74.485 -0.296 73.597 -1.585 0.262 68.003 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1719.400S Mon Apr 24 04:34:45 2023 -19.14459 -19.14412 -19.14057 -19.12961 -19.11991 -19.11968 -19.10928 -1.04236 -1.03311 -1.02569 -1.01901 -1.01118 -1.00172 -0.99515 -0.56584 -0.55928 -0.55026 -0.54673 -0.52946 -0.52366 -0.51780 -0.45150 -0.42952 -0.42109 -0.40360 -0.39602 -0.38981 -0.36486 -0.34303 -0.34120 -0.33598 -0.32871 -0.32264 -0.31598 -0.30298 -0.00725 0.02589 0.02685 0.04696 0.07256 0.08728 0.09240 0.10906 0.11142 0.12066 0.13505 0.14307 0.15582 0.16266 0.16628 0.16792 0.17242 0.18100 0.19752 0.20530 0.21000 0.21531 0.22271 0.22705 0.23333 0.24805 0.25107 0.25905 0.26178 0.26686 0.26801 0.27374 0.27624 0.28974 0.31002 0.31751 0.32576 0.40964 0.42781 0.43783 0.44595 0.45998 0.48598 0.50739 0.51464 0.52646 0.53754 0.54769 0.55504 0.57117 0.59325 0.61632 0.62351 0.62788 0.62949 0.66224 0.90733 0.92314 0.93424 0.94554 0.95550 0.96549 0.98740 0.98935 0.99708 1.01594 1.02433 1.03525 1.04483 1.05183 1.05268 1.06252 1.07553 1.08595 1.08970 1.09652 1.12379 1.20752 1.22992 1.24104 1.26205 1.28655 1.30145 1.31225 1.32849 1.33463 1.34978 1.36191 1.39398 1.39756 1.41105 1.41801 1.46030 1.48975 1.49550 1.52601 1.53782 1.55791 1.56499 1.57753 1.59780 1.61628 1.64143 1.67161 1.69311 1.72962 1.74263 1.77122 1.77864 1.80027 1.81824 1.84706 2.00262 2.01755 2.03232 2.04438 2.09917 2.16682 2.17828 2.22625 2.27651 2.28555 2.30746 2.33134 2.36786 2.41152 2.46211 2.47880 2.49660 2.52144 2.59410 2.61795 2.64618 2.67105 2.68363 2.71605 2.73339 2.79612 2.82405 2.85768 3.05534 3.06888 3.07821 3.09619 3.11013 3.11913 3.12848 3.13969 3.14074 3.15818 3.16592 3.18775 3.19006 3.20792 3.28095 3.29752 3.30769 3.31140 3.34733 3.36434 3.39373 3.64235 3.66324 3.68205 3.71179 3.73084 3.74823 3.76562 3.88064 3.88750 3.90727 3.91613 3.92432 3.93014 3.95082 4.97543 4.98007 4.98592 4.99624 5.00601 5.03684 5.07949 5.36243 5.38288 5.40002 5.41503 5.43810 5.44282 5.47202 5.62344 5.63609 5.64984 5.65570 5.67225 5.67290 5.71527 49.85929 49.89717 49.90475 49.90649 49.91410 49.94358 49.95276 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 -0.757822 0.399722 0.313471 0.271021 -0.612698 0.325048 -0.631123 0.312427 0.313894 0.359282 -0.652182 0.392003 -0.616498 0.333754 0.322987 -0.747048 0.406524 0.307622 -0.788694 0.441573 0.306736 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 -0.044628 0.026244 0.040586 0.010842 0.040243 -0.032901 -0.040385 0.00000 5.40606580e-01 1.59159719e-01 4.36212227e-01 6.52379428e+01 2.19604685e-01 6.25730194e+01 -7.46610469e-01 3.07308109e-01 5.66289147e+01 -6.4015 -4.5168 0.0005 0.0007 0.0008 1.7004 46.7177 68.9744 77.0116 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 46.7153 68.9741 77.0114 82.0316 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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:-2.4082,-1.1847,-.0948;-1.5442,-1.5815,.1802;-3.0674,-1.8828,-.0529;2.6493,2.0235,-.0224;-1.5414,1.385,.7717;-1.2884,1.422,-.176;-1.0525,.6662,-1.8654;-1.6569,-.0568,-1.6343;-2.15,.6276,.7748;-.1825,.2408,-1.9513;2.5959,1.08,.1559;1.9758,.9765,.9113;.1061,-1.8916,.5729;.6372,-1.6601,-.2104;.3715,-1.2361,1.2403;1.4876,-.6426,-1.5872;2.0055,.007,-1.0528;2.0895,-1.0223,-2.2341;.6394,.5614,1.9938;-.2065,.9394,1.611;.6547,.7794,2.9305; 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 geom=check guess=readoutput=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:-2.4082,-1.1847,-.0948;-1.5442,-1.5815,.1802;-3.0674,-1.8828,-.0529;2.6493,2.0235,-.0224;-1.5414,1.385,.7717;-1.2884,1.422,-.176;-1.0525,.6662,-1.8654;-1.6569,-.0568,-1.6343;-2.15,.6276,.7748;-.1825,.2408,-1.9513;2.5959,1.08,.1559;1.9758,.9765,.9113;.1061,-1.8916,.5729;.6372,-1.6601,-.2104;.3715,-1.2361,1.2403;1.4876,-.6426,-1.5872;2.0055,.007,-1.0528;2.0895,-1.0223,-2.2341;.6394,.5614,1.9938;-.2065,.9394,1.611;.6547,.7794,2.9305; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-solo/ CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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 35 396.4822149736 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) -0.0189194726 0.000000 0.989762 0.000000 0.961068 1.570140 0.000000 5.989663 5.533725 6.923925 0.000000 2.847073 3.024918 3.699667 4.312714 0.000000 2.838206 3.035311 3.755229 3.986292 0.981530 0.000000 2.898041 3.078669 3.720545 4.352267 2.776660 1.865742 0.000000 2.051060 2.372739 2.797351 5.046606 2.807277 2.109292 0.970174 0.000000 2.026651 2.366561 2.797987 5.061358 0.971712 1.509140 2.859500 2.552530 0.000000 3.229954 3.117412 4.054232 3.862284 3.251223 2.402090 0.972309 1.537159 3.384175 0.000000 5.498493 4.921875 6.394960 0.961654 4.193951 3.913430 4.191446 4.752178 4.807467 3.586642 0.000000 4.990311 4.412325 5.877063 1.556125 3.543561 3.469245 4.120373 4.554580 4.142819 3.659792 0.982801 0.000000 2.695805 1.724482 3.234644 4.706361 3.672837 3.672192 3.718845 3.368418 3.387769 3.316884 3.899164 3.440418 0.000000 3.084491 2.217491 3.714677 4.201464 3.870811 3.634300 3.317513 3.140220 3.737996 2.704806 3.388037 3.162556 0.974246 0.000000 3.084221 2.216588 3.730564 4.172224 3.278578 3.438983 3.910526 3.710623 3.169896 3.560133 3.389428 2.752760 0.972418 1.534549 0.000000 4.206972 3.632763 4.963933 3.302441 4.341685 3.736340 2.871011 3.198918 4.519390 1.924080 2.689660 3.017061 2.852090 1.911559 3.097212 0.000000 4.671109 4.079732 5.505119 2.354143 4.219922 3.690615 3.232128 3.708818 4.581890 2.376826 1.720663 2.190526 3.139324 2.315433 3.077917 0.987904 0.000000 4.983182 4.398280 5.664962 3.805464 5.292690 4.649744 3.585961 3.914963 5.454246 2.614766 3.223074 3.728507 3.545193 2.571223 3.881805 0.961683 1.569110 0.000000 4.086531 3.556627 4.889175 3.200391 2.632116 3.027435 4.215169 4.338041 3.044928 4.042585 2.734009 1.769206 2.884537 3.129436 1.967346 3.872064 3.384560 4.741924 0.000000 3.502804 3.192477 4.349559 3.463894 1.638582 2.144002 3.588316 3.691629 2.138660 3.630261 3.160782 2.292016 3.031512 3.284312 2.281328 3.949865 3.585808 4.889220 1.002540 0.000000 4.731987 4.239462 5.462773 3.774352 3.138466 3.720037 5.091957 5.184564 3.540684 4.982237 3.399553 2.420989 3.604608 3.976945 2.645545 4.808869 4.276374 5.654831 0.961788 1.583743 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:-2.6096,-.1592,.5289;-1.855,-.1874,1.1687;-3.4167,-.2808,1.0363;3.0773,.3331,-1.2856;-1.0852,1.4605,-1.2483;-.8889,.5684,-1.6077;-.9496,-1.2956,-1.5571;-1.6982,-1.2618,-.941;-1.8605,1.2735,-.6931;-.218,-1.6656,-1.0343;2.804,.1523,-.3814;2.2245,.8996,-.1137;-.3113,-.1953,1.9374;.2119,-.9067,1.526;.1475,.6196,1.671;1.2017,-1.9167,.2398;1.8952,-1.2642,-.0232;1.6511,-2.7421,.4438;.8953,1.9391,.4179;.147,1.8588,-.2444;1.0206,2.8753,.5993; 1.4036117 1.0124483 0.9010652 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.93D-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 -535.325797116318 -535.325797116 1 5.336072816751e+02 -2.059230230229e+03 5.938338559362e+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. PT25.900S Mon Apr 24 04:34:48 2023 -19.14459 -19.14412 -19.14057 -19.12961 -19.11991 -19.11968 -19.10928 -1.04236 -1.03311 -1.02569 -1.01901 -1.01118 -1.00172 -0.99515 -0.56584 -0.55928 -0.55026 -0.54673 -0.52946 -0.52366 -0.51780 -0.45150 -0.42952 -0.42109 -0.40360 -0.39602 -0.38981 -0.36486 -0.34303 -0.34120 -0.33598 -0.32871 -0.32264 -0.31598 -0.30298 -0.00725 0.02589 0.02685 0.04696 0.07256 0.08728 0.09240 0.10906 0.11142 0.12066 0.13505 0.14307 0.15582 0.16266 0.16628 0.16792 0.17242 0.18100 0.19752 0.20530 0.21000 0.21531 0.22271 0.22705 0.23333 0.24805 0.25107 0.25905 0.26178 0.26686 0.26801 0.27374 0.27624 0.28974 0.31002 0.31751 0.32576 0.40964 0.42781 0.43783 0.44595 0.45998 0.48598 0.50739 0.51464 0.52646 0.53754 0.54769 0.55504 0.57117 0.59325 0.61632 0.62351 0.62788 0.62949 0.66224 0.90733 0.92314 0.93424 0.94554 0.95550 0.96549 0.98740 0.98935 0.99708 1.01594 1.02433 1.03525 1.04483 1.05183 1.05268 1.06252 1.07553 1.08595 1.08970 1.09652 1.12379 1.20752 1.22992 1.24104 1.26205 1.28655 1.30145 1.31225 1.32849 1.33463 1.34978 1.36191 1.39398 1.39756 1.41105 1.41801 1.46030 1.48975 1.49550 1.52601 1.53782 1.55791 1.56499 1.57753 1.59780 1.61628 1.64143 1.67161 1.69311 1.72962 1.74263 1.77122 1.77864 1.80027 1.81824 1.84706 2.00262 2.01755 2.03232 2.04438 2.09917 2.16682 2.17828 2.22625 2.27651 2.28555 2.30746 2.33134 2.36786 2.41152 2.46211 2.47880 2.49660 2.52144 2.59410 2.61795 2.64618 2.67105 2.68363 2.71605 2.73339 2.79612 2.82405 2.85768 3.05534 3.06888 3.07821 3.09619 3.11013 3.11913 3.12848 3.13969 3.14074 3.15818 3.16592 3.18775 3.19006 3.20792 3.28095 3.29752 3.30769 3.31140 3.34733 3.36434 3.39373 3.64235 3.66324 3.68205 3.71179 3.73084 3.74823 3.76562 3.88064 3.88750 3.90727 3.91613 3.92432 3.93014 3.95082 4.97543 4.98007 4.98592 4.99624 5.00601 5.03684 5.07949 5.36243 5.38288 5.40002 5.41503 5.43810 5.44282 5.47202 5.62344 5.63609 5.64984 5.65570 5.67225 5.67290 5.71527 49.85929 49.89717 49.90475 49.90649 49.91410 49.94358 49.95276 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 -0.757822 0.399722 0.313471 0.271021 -0.612697 0.325048 -0.631123 0.312427 0.313894 0.359282 -0.652182 0.392003 -0.616498 0.333754 0.322987 -0.747048 0.406524 0.307622 -0.788694 0.441573 0.306736 -0.00000 1.3741 0.4045 1.1087 1.8114 -39.5293 -37.9887 -55.3795 -0.2305 -8.8957 -0.6518 4.7699 6.3104 -11.0803 -0.2305 -8.8957 -0.6518 -31.1411 2.9881 -3.2863 26.0647 -6.9817 1.7586 13.4071 5.0703 20.7894 -1.5755 -736.7540 -382.1971 -451.0704 4.5433 -99.9052 -12.5051 8.1815 -32.2799 -5.0324 -193.5606 -165.9973 -169.7533 -13.2454 -1.2312 3.2905 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3257971 RMSD=2.003e-09 Dipole=0.5871481,-0.1975363,0.3522854 Quadrupole=0.5721842,-2.5139818,1.9417976,7.3064695,-3.9541613,4.5828912 PG=C01 [X(H14O7)] 0 -2.4082335186 -1.1847254399 -0.0948282329 0 -1.5441962277 -1.5815121582 0.1801800408 0 -3.0674280335 -1.8828328621 -0.0528638309 0 2.6492553795 2.0234875417 -0.0224372314 0 -1.5413607575 1.3850130929 0.7716604006 0 -1.2883969163 1.4219564046 -0.1759922481 0 -1.0525458371 0.6661610384 -1.8654126635 0 -1.6568554755 -0.0567776092 -1.6343120659 0 -2.1500286597 0.6275586472 0.7748107692 0 -0.1824608955 0.2407679148 -1.9513052824 0 2.5959133817 1.0800200249 0.1558952012 0 1.9758075683 0.9765390409 0.9113147103 0 0.1061006278 -1.8915845613 0.5728825162 0 0.6372175157 -1.6600820914 -0.2103648004 0 0.3715414499 -1.2360997556 1.2403231482 0 1.4876053704 -0.6426310992 -1.5872054262 0 2.0055285429 0.0070468538 -1.0527637626 0 2.0894723922 -1.0223087841 -2.2340711656 0 0.6394462726 0.5613681823 1.9938403688 0 -0.2064821369 0.9394317021 1.6110090842 0 0.6547037544 0.7793710259 2.9304718895 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 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:-2.4082,-1.1847,-.0948;-1.5442,-1.5815,.1802;-3.0674,-1.8828,-.0529;2.6493,2.0235,-.0224;-1.5414,1.385,.7717;-1.2884,1.422,-.176;-1.0525,.6662,-1.8654;-1.6569,-.0568,-1.6343;-2.15,.6276,.7748;-.1825,.2408,-1.9513;2.5959,1.08,.1559;1.9758,.9765,.9113;.1061,-1.8916,.5729;.6372,-1.6601,-.2104;.3715,-1.2361,1.2403;1.4876,-.6426,-1.5872;2.0055,.007,-1.0528;2.0895,-1.0223,-2.2341;.6394,.5614,1.9938;-.2065,.9394,1.611;.6547,.7794,2.9305; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-solo/ CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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 35 396.4822149736 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) -0.0189194726 0.000000 0.989762 0.000000 0.961068 1.570140 0.000000 5.989663 5.533725 6.923925 0.000000 2.847073 3.024918 3.699667 4.312714 0.000000 2.838206 3.035311 3.755229 3.986292 0.981530 0.000000 2.898041 3.078669 3.720545 4.352267 2.776660 1.865742 0.000000 2.051060 2.372739 2.797351 5.046606 2.807277 2.109292 0.970174 0.000000 2.026651 2.366561 2.797987 5.061358 0.971712 1.509140 2.859500 2.552530 0.000000 3.229954 3.117412 4.054232 3.862284 3.251223 2.402090 0.972309 1.537159 3.384175 0.000000 5.498493 4.921875 6.394960 0.961654 4.193951 3.913430 4.191446 4.752178 4.807467 3.586642 0.000000 4.990311 4.412325 5.877063 1.556125 3.543561 3.469245 4.120373 4.554580 4.142819 3.659792 0.982801 0.000000 2.695805 1.724482 3.234644 4.706361 3.672837 3.672192 3.718845 3.368418 3.387769 3.316884 3.899164 3.440418 0.000000 3.084491 2.217491 3.714677 4.201464 3.870811 3.634300 3.317513 3.140220 3.737996 2.704806 3.388037 3.162556 0.974246 0.000000 3.084221 2.216588 3.730564 4.172224 3.278578 3.438983 3.910526 3.710623 3.169896 3.560133 3.389428 2.752760 0.972418 1.534549 0.000000 4.206972 3.632763 4.963933 3.302441 4.341685 3.736340 2.871011 3.198918 4.519390 1.924080 2.689660 3.017061 2.852090 1.911559 3.097212 0.000000 4.671109 4.079732 5.505119 2.354143 4.219922 3.690615 3.232128 3.708818 4.581890 2.376826 1.720663 2.190526 3.139324 2.315433 3.077917 0.987904 0.000000 4.983182 4.398280 5.664962 3.805464 5.292690 4.649744 3.585961 3.914963 5.454246 2.614766 3.223074 3.728507 3.545193 2.571223 3.881805 0.961683 1.569110 0.000000 4.086531 3.556627 4.889175 3.200391 2.632116 3.027435 4.215169 4.338041 3.044928 4.042585 2.734009 1.769206 2.884537 3.129436 1.967346 3.872064 3.384560 4.741924 0.000000 3.502804 3.192477 4.349559 3.463894 1.638582 2.144002 3.588316 3.691629 2.138660 3.630261 3.160782 2.292016 3.031512 3.284312 2.281328 3.949865 3.585808 4.889220 1.002540 0.000000 4.731987 4.239462 5.462773 3.774352 3.138466 3.720037 5.091957 5.184564 3.540684 4.982237 3.399553 2.420989 3.604608 3.976945 2.645545 4.808869 4.276374 5.654831 0.961788 1.583743 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:-2.6096,-.1592,.5289;-1.855,-.1874,1.1687;-3.4167,-.2808,1.0363;3.0773,.3331,-1.2856;-1.0852,1.4605,-1.2483;-.8889,.5684,-1.6077;-.9496,-1.2956,-1.5571;-1.6982,-1.2618,-.941;-1.8605,1.2735,-.6931;-.218,-1.6656,-1.0343;2.804,.1523,-.3814;2.2245,.8996,-.1137;-.3113,-.1953,1.9374;.2119,-.9067,1.526;.1475,.6196,1.671;1.2017,-1.9167,.2398;1.8952,-1.2642,-.0232;1.6511,-2.7421,.4438;.8953,1.9391,.4179;.147,1.8588,-.2444;1.0206,2.8753,.5993; 1.4036117 1.0124483 0.9010652 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.93D-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 -535.325797116318 -535.325797116 1 5.336072816751e+02 -2.059230230229e+03 5.938338559362e+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 7.2544 170.91 0.0338 0.000 35 36 0.69670 -535.059203245 2 Singlet-A 7.5609 163.98 0.0579 0.000 34 36 0.69235 3 Singlet-A 7.7275 160.44 0.0246 0.000 33 36 0.68176 4 Singlet-A 7.8702 157.54 0.0362 0.000 32 36 0.62903 32 37 0.24458 5 Singlet-A 7.9247 156.45 0.0415 0.000 29 36 0.10883 31 36 0.65574 31 37 -0.14944 6 Singlet-A 8.0883 153.29 0.0742 0.000 30 36 0.64731 30 37 -0.14004 30 38 -0.10228 31 38 0.12101 35 37 -0.11121 7 Singlet-A 8.0982 153.10 0.0348 0.000 29 36 0.64526 29 38 0.17285 31 36 -0.11254 8 Singlet-A 8.1630 151.89 0.0162 0.000 30 36 0.10985 35 37 0.63424 35 38 -0.23375 9 Singlet-A 8.2647 150.02 0.0004 0.000 35 37 0.24512 35 38 0.64410 10 Singlet-A 8.4836 146.15 0.0236 0.000 32 36 0.15038 32 37 -0.17152 34 37 0.59130 34 38 -0.23440 11 Singlet-A 8.5479 145.05 0.0043 0.000 32 37 0.12580 33 37 -0.15529 34 37 0.31820 34 38 0.57742 12 Singlet-A 8.5692 144.69 0.0131 0.000 32 36 -0.21317 32 37 0.40137 32 38 -0.20220 32 39 0.11672 33 37 -0.28702 33 38 0.12119 34 37 0.14522 34 38 -0.29902 13 Singlet-A 8.7187 142.21 0.0134 0.000 28 36 -0.10280 32 37 -0.27713 32 38 0.17270 33 37 -0.38985 33 38 0.44891 14 Singlet-A 8.7280 142.05 0.0086 0.000 28 36 -0.11677 32 37 0.16552 33 37 0.44367 33 38 0.40970 35 39 0.21233 15 Singlet-A 8.8404 140.25 0.0024 0.000 28 36 0.57775 31 38 -0.13837 35 39 0.29183 16 Singlet-A 8.8693 139.79 0.0037 0.000 28 36 -0.21574 31 37 -0.11882 33 38 -0.23512 35 39 0.57905 17 Singlet-A 8.9083 139.18 0.0057 0.000 30 36 -0.19031 30 37 -0.22789 30 38 -0.26663 30 39 -0.12733 31 37 0.28722 31 38 0.41032 31 39 0.10168 18 Singlet-A 9.0022 137.73 0.0124 0.000 28 36 -0.19246 29 36 0.12052 29 38 -0.27386 30 36 0.11969 30 37 0.14597 30 39 -0.12281 31 36 0.11928 31 37 0.37589 31 38 -0.11736 31 39 -0.32101 33 39 -0.10213 19 Singlet-A 9.0100 137.61 0.0071 0.000 28 36 -0.11031 29 36 -0.12984 29 37 0.20846 29 38 0.41700 29 39 -0.17674 30 38 -0.14564 30 39 -0.12786 31 36 0.12825 31 37 0.14234 31 38 -0.32942 20 Singlet-A 9.0627 136.81 0.0035 0.000 32 37 0.28844 32 38 0.61971 PT1658.700S Mon Apr 24 04:38:17 2023 -19.14459 -19.14412 -19.14057 -19.12961 -19.11991 -19.11968 -19.10928 -1.04236 -1.03311 -1.02569 -1.01901 -1.01118 -1.00172 -0.99515 -0.56584 -0.55928 -0.55026 -0.54673 -0.52946 -0.52366 -0.51780 -0.45150 -0.42952 -0.42109 -0.40360 -0.39602 -0.38981 -0.36486 -0.34303 -0.34120 -0.33598 -0.32871 -0.32264 -0.31598 -0.30298 -0.00725 0.02589 0.02685 0.04696 0.07256 0.08728 0.09240 0.10906 0.11142 0.12066 0.13505 0.14307 0.15582 0.16266 0.16628 0.16792 0.17242 0.18100 0.19752 0.20530 0.21000 0.21531 0.22271 0.22705 0.23333 0.24805 0.25107 0.25905 0.26178 0.26686 0.26801 0.27374 0.27624 0.28974 0.31002 0.31751 0.32576 0.40964 0.42781 0.43783 0.44595 0.45998 0.48598 0.50739 0.51464 0.52646 0.53754 0.54769 0.55504 0.57117 0.59325 0.61632 0.62351 0.62788 0.62949 0.66224 0.90733 0.92314 0.93424 0.94554 0.95550 0.96549 0.98740 0.98935 0.99708 1.01594 1.02433 1.03525 1.04483 1.05183 1.05268 1.06252 1.07553 1.08595 1.08970 1.09652 1.12379 1.20752 1.22992 1.24104 1.26205 1.28655 1.30145 1.31225 1.32849 1.33463 1.34978 1.36191 1.39398 1.39756 1.41105 1.41801 1.46030 1.48975 1.49550 1.52601 1.53782 1.55791 1.56499 1.57753 1.59780 1.61628 1.64143 1.67161 1.69311 1.72962 1.74263 1.77122 1.77864 1.80027 1.81824 1.84706 2.00262 2.01755 2.03232 2.04438 2.09917 2.16682 2.17828 2.22625 2.27651 2.28555 2.30746 2.33134 2.36786 2.41152 2.46211 2.47880 2.49660 2.52144 2.59410 2.61795 2.64618 2.67105 2.68363 2.71605 2.73339 2.79612 2.82405 2.85768 3.05534 3.06888 3.07821 3.09619 3.11013 3.11913 3.12848 3.13969 3.14074 3.15818 3.16592 3.18775 3.19006 3.20792 3.28095 3.29752 3.30769 3.31140 3.34733 3.36434 3.39373 3.64235 3.66324 3.68205 3.71179 3.73084 3.74823 3.76562 3.88064 3.88750 3.90727 3.91613 3.92432 3.93014 3.95082 4.97543 4.98007 4.98592 4.99624 5.00601 5.03684 5.07949 5.36243 5.38288 5.40002 5.41503 5.43810 5.44282 5.47202 5.62344 5.63609 5.64984 5.65570 5.67225 5.67290 5.71527 49.85929 49.89717 49.90475 49.90649 49.91410 49.94358 49.95276 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 -0.757822 0.399722 0.313471 0.271021 -0.612697 0.325048 -0.631123 0.312427 0.313894 0.359282 -0.652182 0.392003 -0.616498 0.333754 0.322987 -0.747048 0.406524 0.307622 -0.788694 0.441573 0.306736 -0.00000 1.3741 0.4045 1.1087 1.8114 -39.5293 -37.9887 -55.3795 -0.2305 -8.8957 -0.6518 4.7699 6.3104 -11.0803 -0.2305 -8.8957 -0.6518 -31.1411 2.9881 -3.2863 26.0647 -6.9817 1.7586 13.4071 5.0703 20.7894 -1.5755 -736.7540 -382.1971 -451.0704 4.5433 -99.9052 -12.5051 8.1815 -32.2799 -5.0324 -193.5606 -165.9973 -169.7533 -13.2454 -1.2312 3.2905 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF2gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3257971 RMSD=2.003e-09 PG=C01 [X(H14O7)] 0 -2.4082335186 -1.1847254399 -0.0948282329 0 -1.5441962277 -1.5815121582 0.1801800408 0 -3.0674280335 -1.8828328621 -0.0528638309 0 2.6492553795 2.0234875417 -0.0224372314 0 -1.5413607575 1.3850130929 0.7716604006 0 -1.2883969163 1.4219564046 -0.1759922481 0 -1.0525458371 0.6661610384 -1.8654126635 0 -1.6568554755 -0.0567776092 -1.6343120659 0 -2.1500286597 0.6275586472 0.7748107692 0 -0.1824608955 0.2407679148 -1.9513052824 0 2.5959133817 1.0800200249 0.1558952012 0 1.9758075683 0.9765390409 0.9113147103 0 0.1061006278 -1.8915845613 0.5728825162 0 0.6372175157 -1.6600820914 -0.2103648004 0 0.3715414499 -1.2360997556 1.2403231482 0 1.4876053704 -0.6426310992 -1.5872054262 0 2.0055285429 0.0070468538 -1.0527637626 0 2.0894723922 -1.0223087841 -2.2340711656 0 0.6394462726 0.5613681823 1.9938403688 0 -0.2064821369 0.9394317021 1.6110090842 0 0.6547037544 0.7793710259 2.9304718895 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 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:-2.4082,-1.1847,-.0948;-1.5442,-1.5815,.1802;-3.0674,-1.8828,-.0529;2.6493,2.0235,-.0224;-1.5414,1.385,.7717;-1.2884,1.422,-.176;-1.0525,.6662,-1.8654;-1.6569,-.0568,-1.6343;-2.15,.6276,.7748;-.1825,.2408,-1.9513;2.5959,1.08,.1559;1.9758,.9765,.9113;.1061,-1.8916,.5729;.6372,-1.6601,-.2104;.3715,-1.2361,1.2403;1.4876,-.6426,-1.5872;2.0055,.007,-1.0528;2.0895,-1.0223,-2.2341;.6394,.5614,1.9938;-.2065,.9394,1.611;.6547,.7794,2.9305; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-solo/ CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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 35 396.4822149736 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) -0.0189194726 0.000000 0.989762 0.000000 0.961068 1.570140 0.000000 5.989663 5.533725 6.923925 0.000000 2.847073 3.024918 3.699667 4.312714 0.000000 2.838206 3.035311 3.755229 3.986292 0.981530 0.000000 2.898041 3.078669 3.720545 4.352267 2.776660 1.865742 0.000000 2.051060 2.372739 2.797351 5.046606 2.807277 2.109292 0.970174 0.000000 2.026651 2.366561 2.797987 5.061358 0.971712 1.509140 2.859500 2.552530 0.000000 3.229954 3.117412 4.054232 3.862284 3.251223 2.402090 0.972309 1.537159 3.384175 0.000000 5.498493 4.921875 6.394960 0.961654 4.193951 3.913430 4.191446 4.752178 4.807467 3.586642 0.000000 4.990311 4.412325 5.877063 1.556125 3.543561 3.469245 4.120373 4.554580 4.142819 3.659792 0.982801 0.000000 2.695805 1.724482 3.234644 4.706361 3.672837 3.672192 3.718845 3.368418 3.387769 3.316884 3.899164 3.440418 0.000000 3.084491 2.217491 3.714677 4.201464 3.870811 3.634300 3.317513 3.140220 3.737996 2.704806 3.388037 3.162556 0.974246 0.000000 3.084221 2.216588 3.730564 4.172224 3.278578 3.438983 3.910526 3.710623 3.169896 3.560133 3.389428 2.752760 0.972418 1.534549 0.000000 4.206972 3.632763 4.963933 3.302441 4.341685 3.736340 2.871011 3.198918 4.519390 1.924080 2.689660 3.017061 2.852090 1.911559 3.097212 0.000000 4.671109 4.079732 5.505119 2.354143 4.219922 3.690615 3.232128 3.708818 4.581890 2.376826 1.720663 2.190526 3.139324 2.315433 3.077917 0.987904 0.000000 4.983182 4.398280 5.664962 3.805464 5.292690 4.649744 3.585961 3.914963 5.454246 2.614766 3.223074 3.728507 3.545193 2.571223 3.881805 0.961683 1.569110 0.000000 4.086531 3.556627 4.889175 3.200391 2.632116 3.027435 4.215169 4.338041 3.044928 4.042585 2.734009 1.769206 2.884537 3.129436 1.967346 3.872064 3.384560 4.741924 0.000000 3.502804 3.192477 4.349559 3.463894 1.638582 2.144002 3.588316 3.691629 2.138660 3.630261 3.160782 2.292016 3.031512 3.284312 2.281328 3.949865 3.585808 4.889220 1.002540 0.000000 4.731987 4.239462 5.462773 3.774352 3.138466 3.720037 5.091957 5.184564 3.540684 4.982237 3.399553 2.420989 3.604608 3.976945 2.645545 4.808869 4.276374 5.654831 0.961788 1.583743 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:-2.6096,-.1592,.5289;-1.855,-.1874,1.1687;-3.4167,-.2808,1.0363;3.0773,.3331,-1.2856;-1.0852,1.4605,-1.2483;-.8889,.5684,-1.6077;-.9496,-1.2956,-1.5571;-1.6982,-1.2618,-.941;-1.8605,1.2735,-.6931;-.218,-1.6656,-1.0343;2.804,.1523,-.3814;2.2245,.8996,-.1137;-.3113,-.1953,1.9374;.2119,-.9067,1.526;.1475,.6196,1.671;1.2017,-1.9167,.2398;1.8952,-1.2642,-.0232;1.6511,-2.7421,.4438;.8953,1.9391,.4179;.147,1.8588,-.2444;1.0206,2.8753,.5993; 1.4036117 1.0124483 0.9010652 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 399 RedAO= T EigKep= 2.23D-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 -535.331433116248 -535.347330636215 -0.015897519967 -535.347440346691 -0.000109710476 -535.347507809846 -0.000067463155 -535.347520601673 -0.000012791827 -535.347520933408 -0.000000331735 -535.347520982887 -0.000000049479 -535.347520988571 -0.000000005685 -535.347520988583 -0.000000000011 -535.347520989 9 5.335473383562e+02 -2.059322345881e+03 5.939641910349e+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. PT533.500S Mon Apr 24 04:39:24 2023 -19.14281 -19.14193 -19.13942 -19.12761 -19.11915 -19.11867 -19.10909 -1.03972 -1.03033 -1.02310 -1.01616 -1.00893 -0.99913 -0.99317 -0.56307 -0.55623 -0.54770 -0.54354 -0.52719 -0.52181 -0.51584 -0.45033 -0.42846 -0.42009 -0.40289 -0.39527 -0.38985 -0.36493 -0.34141 -0.34026 -0.33526 -0.32743 -0.32197 -0.31548 -0.30327 -0.00717 0.02518 0.02614 0.04650 0.07139 0.08670 0.09210 0.10887 0.11114 0.12044 0.13472 0.14221 0.15437 0.16080 0.16503 0.16718 0.17086 0.18061 0.19403 0.20256 0.20726 0.21344 0.21901 0.22410 0.23060 0.24459 0.25030 0.25577 0.25906 0.26341 0.26487 0.27227 0.27434 0.28636 0.30367 0.30987 0.31736 0.39447 0.40534 0.41683 0.42355 0.43965 0.46478 0.47546 0.48604 0.49497 0.50820 0.51281 0.52204 0.53883 0.54296 0.55020 0.56334 0.57519 0.58527 0.59541 0.60435 0.62202 0.63891 0.65955 0.67746 0.68425 0.68618 0.69369 0.71381 0.73075 0.74254 0.75469 0.77870 0.80231 0.81158 0.81671 0.83384 0.84423 0.84968 0.86485 0.87152 0.88137 0.89589 0.89871 0.90841 0.91387 0.91857 0.93155 0.93916 0.94731 0.96404 0.96933 0.98671 0.99867 1.00744 1.01009 1.01971 1.02348 1.03947 1.05252 1.06327 1.07207 1.07645 1.08152 1.09294 1.10347 1.11276 1.12069 1.13723 1.14278 1.14996 1.17090 1.17601 1.19641 1.21645 1.22589 1.23732 1.24597 1.25761 1.29291 1.29708 1.30086 1.31660 1.31962 1.34695 1.36015 1.37119 1.38086 1.39461 1.40117 1.41923 1.44202 1.45939 1.49342 1.51574 1.51886 1.52929 1.54374 1.54946 1.56305 1.58638 1.58920 1.62275 1.63406 1.65897 1.68615 1.72233 1.77146 1.78185 1.84482 1.87751 1.89102 1.91202 1.92775 1.98436 2.01078 2.02786 2.06410 2.07189 2.12654 2.16258 2.18094 2.21654 2.25098 2.28508 2.66069 2.67721 2.70220 2.71183 2.72557 2.73689 2.76216 2.80689 2.83055 2.87173 2.90605 2.93583 2.97001 2.98315 3.07719 3.11086 3.13029 3.16461 3.18324 3.18650 3.21546 3.23286 3.24608 3.26616 3.28484 3.31157 3.32365 3.32609 3.33958 3.35553 3.37707 3.39808 3.40702 3.42259 3.42741 3.43719 3.44844 3.45427 3.46731 3.48175 3.48616 3.49269 3.51204 3.52063 3.52792 3.54250 3.57424 3.58135 3.63647 3.77063 3.81612 3.82630 3.83119 3.84810 3.93283 3.94418 3.99048 4.02468 4.03298 4.05194 4.09424 4.12940 4.13827 4.15530 4.18023 4.19587 4.19988 4.21364 4.28510 4.29493 4.30353 4.31587 4.33388 4.35178 4.36232 4.38043 4.41046 4.62337 4.62875 4.63726 4.64249 4.68649 4.71946 4.74968 4.80394 4.82396 4.83862 4.85015 4.85742 4.87623 4.88739 5.02083 5.04195 5.06376 5.06840 5.09408 5.11329 5.12637 5.15995 5.16754 5.18517 5.19315 5.22197 5.22711 5.23306 5.24511 5.26169 5.27537 5.28125 5.29010 5.30156 5.31004 5.34526 5.35067 5.36691 5.37526 5.38980 5.39792 5.41547 5.43744 5.44890 5.45823 5.47375 5.48797 5.50017 5.50523 5.52993 5.55387 5.56456 5.58048 5.58790 5.59916 5.60322 5.61639 5.62937 5.63303 5.64461 5.73363 5.73715 5.74780 5.76328 5.76690 5.77099 5.81208 5.82139 5.83741 5.88407 6.90016 6.93698 6.96223 6.97977 6.98893 6.99590 7.00921 7.02963 7.04190 7.04720 7.06819 7.08070 7.09532 7.14829 14.34165 14.34577 14.35238 14.36815 14.37633 14.38493 14.39094 14.39572 14.40339 14.41310 14.41791 14.42406 14.43609 14.43863 14.45114 14.45729 14.46607 14.47402 14.48666 14.49944 14.51026 14.65115 14.65249 14.66781 14.67327 14.67931 14.69015 14.71049 15.02167 15.04580 15.05276 15.07137 15.09285 15.09349 15.11371 49.99416 50.00184 50.01529 50.02903 50.04508 50.05595 50.07594 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 -0.690810 0.436665 0.268143 0.233404 -0.615859 0.319582 -0.617813 0.282292 0.274157 0.342121 -0.673047 0.428547 -0.620321 0.322371 0.299455 -0.692089 0.444742 0.258479 -0.765704 0.505950 0.259735 -0.00000 1.3480 0.3854 1.0180 1.7326 -39.3313 -37.9904 -54.3936 -0.3143 -8.3914 -0.6098 4.5738 5.9147 -10.4885 -0.3143 -8.3914 -0.6098 -29.6372 3.1356 -3.7137 25.3402 -6.9015 1.6363 12.5908 4.7475 20.0345 -1.3525 -730.5875 -383.0454 -441.9949 3.5314 -96.1192 -13.1004 7.2894 -31.3293 -4.2690 -194.5651 -166.4106 -167.3658 -12.5918 -0.1171 3.5729 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.347521 RMSD=8.390e-09 Dipole=0.5711312,-0.1709353,0.3305573 Quadrupole=0.6106843,-2.4094306,1.7987462,6.8894604,-3.7876033,4.3034884 PG=C01 [X(H14O7)] 0 -2.4082335186 -1.1847254399 -0.0948282329 0 -1.5441962277 -1.5815121582 0.1801800408 0 -3.0674280335 -1.8828328621 -0.0528638309 0 2.6492553795 2.0234875417 -0.0224372314 0 -1.5413607575 1.3850130929 0.7716604006 0 -1.2883969163 1.4219564046 -0.1759922481 0 -1.0525458371 0.6661610384 -1.8654126635 0 -1.6568554755 -0.0567776092 -1.6343120659 0 -2.1500286597 0.6275586472 0.7748107692 0 -0.1824608955 0.2407679148 -1.9513052824 0 2.5959133817 1.0800200249 0.1558952012 0 1.9758075683 0.9765390409 0.9113147103 0 0.1061006278 -1.8915845613 0.5728825162 0 0.6372175157 -1.6600820914 -0.2103648004 0 0.3715414499 -1.2360997556 1.2403231482 0 1.4876053704 -0.6426310992 -1.5872054262 0 2.0055285429 0.0070468538 -1.0527637626 0 2.0894723922 -1.0223087841 -2.2340711656 0 0.6394462726 0.5613681823 1.9938403688 0 -0.2064821369 0.9394317021 1.6110090842 0 0.6547037544 0.7793710259 2.9304718895