Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF59 water EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 35 35 238 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(H14O7)] C1[X(H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.1065,-1.7826,-1.4511;-1.915,-1.3979,-1.0989;-.5166,-1.8831,-.6655;2.9205,.4067,-.754;-.3379,-.4116,2.6893;.0041,.4298,2.315;.2275,.366,-2.4582;-.2845,-.4255,-2.1724;-1.2872,-.368,2.5368;.6166,.1214,-3.3035;2.0162,.3358,-.4344;1.4389,.3862,-1.2315;-1.8384,1.4658,-.0806;-1.4661,1.3897,-.9659;-1.8533,.5569,.2399;.6514,-1.9249,.5984;.255,-1.4654,1.3685;1.2722,-1.2657,.2415;.556,1.8648,1.4062;1.181,1.4238,.8017;-.2699,1.8974,.891; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071414/Gau-26939.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071414/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF5 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-solo/ CONF59 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 3 4 5 5 5 6 7 7 7 11 11 11 13 13 13 16 16 19 19 2 3 8 16 11 6 9 17 19 8 10 12 12 18 20 14 15 21 17 18 20 21 0.9622 0.9876 1.7429 1.7214 0.9618 0.9824 0.9625 1.7907 1.786 0.985 0.9622 1.7242 0.9855 1.8908 1.8465 0.9634 0.9638 1.8949 0.9805 0.9734 0.9749 0.9739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 8 8 10 4 4 4 12 12 18 14 14 15 3 3 17 11 6 6 20 13 1 1 1 5 5 5 7 7 7 11 11 11 11 11 11 13 13 13 16 16 16 18 19 19 19 21 3 8 8 9 17 17 10 12 12 12 18 20 18 20 20 15 21 21 17 18 18 16 20 21 21 19 104.5596 103.6747 97.2797 104.1384 96.1844 103.6731 105.1203 99.6846 110.1139 106.1578 123.4531 127.1776 95.8555 104.2622 94.6908 103.7123 99.7409 93.2726 106.9178 98.4588 103.1996 162.8816 98.6312 91.9495 103.346 164.9149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 5 1 7 5 11 1 5 1 7 5 11 3 6 8 12 17 20 3 6 8 12 17 20 16 19 7 11 16 19 16 19 7 11 16 19 12 1 6 3 2 2 12 1 6 3 2 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 172.8847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.7671 172.5016 171.6978 180.5994 166.377 181.7983 179.4239 178.0355 184.6595 171.0551 178.6366 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 2 2 3 3 2 2 8 8 6 6 9 9 9 9 17 17 8 8 8 10 10 10 4 12 20 4 4 12 12 18 18 14 14 15 3 17 6 20 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 13 13 13 16 16 19 19 7 7 7 7 16 16 16 16 16 16 16 16 19 19 19 19 11 11 11 11 11 11 18 18 18 19 19 19 19 19 19 15 21 21 18 18 21 21 10 12 10 12 17 18 17 18 3 18 3 18 20 21 20 21 4 18 20 4 18 20 16 16 16 6 21 6 21 6 21 21 19 19 11 11 13 13 -138.3792 108.3099 115.43 2.119 -6.9607 -112.8708 98.2207 -7.6893 -85.1165 16.3182 20.4425 121.8771 -123.0247 -19.5837 -18.5868 84.8542 130.6709 3.7348 -91.2412 21.1078 -105.8283 159.1957 -175.2258 -61.457 43.4292 -130.3273 137.3376 105.4378 13.1027 9.2021 -83.133 100.859 -88.2721 16.2482 57.4399 -52.2581 -35.8893 63.4572 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 392.6615268397 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= 3.25D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 35 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00182 0.00191 0.00373 0.00482 0.00540 0.00708 0.00776 0.01019 0.01302 0.01469 0.01941 0.02337 0.02394 0.03219 0.03563 0.04232 0.04455 0.04990 0.05094 0.05273 0.05377 0.05586 0.05972 0.06167 0.06643 0.06685 0.06863 0.07026 0.07239 0.07448 0.07728 0.08044 0.08435 0.08856 0.10232 0.11476 0.12207 0.13229 0.14321 0.16189 0.25989 0.47102 0.47801 0.48839 0.49140 0.49951 0.51558 0.52022 0.53307 0.54769 0.55022 0.55047 0.55147 0.55393 0.62912 0.97221 -3.85874595e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 1.82396 1.86595 3.31242 3.34254 1.82319 1.86266 1.82453 3.46977 3.37768 1.86665 1.82379 3.41130 1.85602 3.51119 3.53132 1.85575 1.82446 3.46267 1.85334 1.84792 1.84678 1.85412 1.83687 1.93417 1.71173 1.82507 1.64499 1.87548 1.85686 1.75874 2.11859 1.85873 2.19917 2.23636 1.73803 1.74695 1.58937 1.83043 1.69049 1.81863 1.79516 1.70967 1.81004 2.90145 1.75318 1.66385 1.80214 2.95071 2.99648 3.03070 2.97507 2.92131 3.13496 2.89221 3.15361 3.17064 3.04823 3.34861 2.98148 3.22238 -1.80257 2.26754 2.59151 0.37844 -0.51184 -2.35118 1.46307 -0.37626 -1.67710 0.06880 0.16808 1.91398 -1.99737 -0.17935 -0.11017 1.70785 2.04447 -0.26197 -1.85240 0.00199 -2.30446 2.38830 -2.79042 -0.72051 1.03218 -2.55086 2.05834 1.65661 -0.01737 -0.08037 -1.75436 1.76670 -0.63278 1.23973 0.86997 -0.96938 -0.95848 0.82301 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 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 -0.00001 -0.00051 -0.00006 -0.00001 -0.00002 0.00000 0.00046 0.00015 0.00005 -0.00000 0.00020 -0.00003 0.00029 0.00042 0.00001 -0.00000 0.00004 -0.00005 -0.00003 -0.00002 -0.00000 -0.00002 -0.00018 0.00001 -0.00004 0.00028 0.00048 -0.00005 0.00015 0.00056 -0.00001 0.00013 0.00005 -0.00027 -0.00004 0.00004 -0.00001 0.00011 0.00008 0.00037 0.00007 -0.00002 0.00019 -0.00009 0.00017 -0.00005 0.00025 -0.00014 -0.00029 0.00029 -0.00001 -0.00030 -0.00013 -0.00006 -0.00025 -0.00009 -0.00023 -0.00039 0.00016 0.00051 -0.00016 0.00053 -0.00014 0.00031 0.00027 0.00008 0.00004 -0.00021 -0.00016 -0.00015 -0.00010 -0.00073 -0.00078 -0.00018 -0.00024 0.00010 0.00021 0.00019 -0.00018 -0.00008 -0.00010 0.00031 0.00013 0.00008 -0.00002 -0.00016 0.00008 -0.00007 0.00035 0.00020 0.00014 0.00117 0.00121 0.00001 -0.00040 -0.00075 -0.00081 -0.00001 -0.00000 0.00025 0.00003 -0.00000 0.00001 -0.00001 -0.00045 -0.00013 -0.00004 -0.00001 -0.00001 -0.00000 -0.00028 -0.00034 0.00001 -0.00000 -0.00009 0.00003 0.00001 0.00001 0.00001 -0.00001 0.00015 0.00002 0.00003 -0.00024 -0.00024 0.00006 -0.00000 -0.00022 -0.00001 -0.00009 0.00006 0.00016 -0.00000 -0.00007 -0.00001 0.00001 0.00001 -0.00020 -0.00004 0.00001 -0.00007 0.00008 -0.00024 0.00002 -0.00010 0.00015 0.00020 -0.00031 -0.00000 0.00012 0.00008 -0.00001 0.00007 0.00000 0.00003 0.00021 -0.00014 -0.00024 -0.00002 -0.00022 -0.00000 -0.00017 -0.00015 0.00002 0.00004 0.00002 -0.00001 -0.00004 -0.00007 0.00053 0.00053 0.00025 0.00025 -0.00018 -0.00019 -0.00013 -0.00017 -0.00017 -0.00011 0.00018 0.00026 0.00026 -0.00005 0.00017 -0.00012 0.00010 -0.00028 -0.00005 0.00001 0.00007 0.00006 -0.00027 -0.00005 -0.00022 -0.00020 -0.00001 -0.00001 -0.00026 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00001 0.00019 -0.00003 0.00002 0.00008 0.00002 -0.00001 -0.00005 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00003 0.00004 -0.00001 0.00004 0.00024 0.00001 0.00014 0.00033 -0.00003 0.00004 0.00011 -0.00010 -0.00004 -0.00004 -0.00002 0.00013 0.00009 0.00017 0.00003 -0.00001 0.00011 -0.00001 -0.00007 -0.00003 0.00015 0.00000 -0.00009 -0.00003 -0.00002 -0.00018 -0.00005 -0.00007 -0.00017 -0.00009 -0.00020 -0.00018 0.00002 0.00027 -0.00018 0.00031 -0.00015 0.00014 0.00011 0.00010 0.00008 -0.00019 -0.00017 -0.00019 -0.00017 -0.00020 -0.00025 0.00006 0.00001 -0.00008 0.00002 0.00006 -0.00035 -0.00025 -0.00021 0.00050 0.00039 0.00033 -0.00007 0.00001 -0.00004 0.00004 0.00007 0.00015 0.00016 0.00124 0.00128 -0.00026 -0.00044 -0.00098 -0.00101 1.82395 1.86594 3.31216 3.34251 1.82319 1.86264 1.82452 3.46978 3.37770 1.86666 1.82378 3.41150 1.85599 3.51121 3.53140 1.85577 1.82446 3.46262 1.85332 1.84790 1.84678 1.85412 1.83684 1.93413 1.71177 1.82506 1.64503 1.87572 1.85687 1.75889 2.11892 1.85870 2.19921 2.23647 1.73793 1.74690 1.58934 1.83041 1.69061 1.81871 1.79534 1.70970 1.81003 2.90156 1.75317 1.66378 1.80211 2.95086 2.99648 3.03061 2.97505 2.92129 3.13478 2.89216 3.15354 3.17046 3.04814 3.34841 2.98130 3.22240 -1.80230 2.26736 2.59182 0.37829 -0.51170 -2.35106 1.46317 -0.37619 -1.67729 0.06863 0.16789 1.91382 -1.99757 -0.17960 -0.11011 1.70785 2.04439 -0.26195 -1.85234 0.00164 -2.30471 2.38809 -2.78992 -0.72012 1.03251 -2.55093 2.05835 1.65657 -0.01733 -0.08030 -1.75421 1.76685 -0.63154 1.24101 0.86971 -0.96982 -0.95945 0.82200 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.000581 0.000141 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.136839e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 3 4 5 5 5 6 7 7 7 11 11 11 13 13 13 16 16 19 19 2 3 8 16 11 6 9 17 19 8 10 12 12 18 20 14 15 21 17 18 20 21 0.9652 0.9874 1.7529 1.7688 0.9648 0.9857 0.9655 1.8361 1.7874 0.9878 0.9651 1.8052 0.9822 1.858 1.8687 0.982 0.9655 1.8324 0.9807 0.9779 0.9773 0.9812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 9 8 8 10 4 4 4 12 12 18 14 14 15 3 3 17 11 6 6 20 13 1 1 1 5 5 5 7 7 7 11 11 11 11 11 11 13 13 13 16 16 16 18 19 19 19 21 3 8 8 9 17 17 10 12 12 12 18 20 18 20 20 15 21 21 17 18 18 16 20 21 21 19 105.2449 110.8196 98.0749 104.5691 94.2509 107.4573 106.39 100.7686 121.386 106.4973 126.0033 128.134 99.5819 100.0926 91.0644 104.8762 96.8577 104.1996 102.8553 97.9568 103.7074 166.2409 100.4499 95.3316 103.2549 169.0635 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 1 5 1 7 5 11 1 5 1 7 5 3 6 8 12 17 20 3 6 8 12 17 16 19 7 11 16 19 16 19 7 11 16 12 1 6 3 2 2 12 1 6 3 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 171.6857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.6465 170.459 167.3787 179.62 165.7114 180.6884 181.6642 174.6505 191.8615 170.8264 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 2 2 3 3 2 2 8 8 6 6 9 9 9 9 17 17 8 8 8 10 10 10 4 12 20 4 4 12 12 18 18 14 14 15 3 17 6 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 13 13 13 16 16 19 7 7 7 7 16 16 16 16 16 16 16 16 19 19 19 19 11 11 11 11 11 11 18 18 18 19 19 19 19 19 19 15 21 21 18 18 21 10 12 10 12 17 18 17 18 3 18 3 18 20 21 20 21 4 18 20 4 18 20 16 16 16 6 21 6 21 6 21 21 19 19 11 11 13 -103.2797 129.9205 148.4827 21.6829 -29.3263 -134.7125 83.8279 -21.5583 -96.0909 3.9419 9.6304 109.6631 -114.4409 -10.2762 -6.3123 97.8524 117.1397 -15.0099 -106.1348 0.114 -132.0356 136.8395 -159.8794 -41.282 59.1394 -146.1537 117.934 94.9169 -0.9954 -4.6048 -100.5171 101.2244 -36.2559 71.0313 49.8454 -55.5412 -54.9167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0192159822 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.1065,-1.7826,-1.4511;-1.915,-1.3979,-1.0989;-.5166,-1.8831,-.6655;2.9205,.4067,-.754;-.3379,-.4116,2.6893;.0041,.4298,2.315;.2275,.366,-2.4582;-.2845,-.4255,-2.1724;-1.2872,-.368,2.5368;.6166,.1214,-3.3035;2.0162,.3358,-.4344;1.4389,.3862,-1.2315;-1.8385,1.4658,-.0806;-1.4661,1.3897,-.9659;-1.8533,.5569,.2399;.6514,-1.925,.5984;.255,-1.4654,1.3685;1.2722,-1.2657,.2415;.556,1.8649,1.4062;1.181,1.4238,.8017;-.2699,1.8974,.891; 0.000000 0.962170 0.000000 0.987579 1.542346 0.000000 4.636387 5.172800 4.130948 0.000000 4.428743 4.220278 3.667677 4.810749 0.000000 4.506950 4.321908 3.808442 4.233764 0.982358 0.000000 2.722157 3.090142 2.970801 3.187237 5.236500 4.778880 0.000000 1.742868 2.180882 2.109290 3.602344 4.862016 4.577345 0.985035 0.000000 4.235285 3.830589 3.625482 5.397653 0.962478 1.534045 5.270951 4.815111 0.000000 3.166317 3.684732 3.501589 3.448124 6.091702 5.660234 0.962174 1.546130 6.162233 0.000000 3.907991 4.347567 3.375142 0.961756 3.982212 3.408337 2.701117 2.982182 4.498447 3.199443 0.000000 3.351302 3.801230 3.048617 1.556790 4.377941 3.826030 1.724169 2.124728 4.711777 2.244888 0.985457 0.000000 3.600883 3.040301 3.647494 4.921692 3.667183 3.194893 3.336272 3.219849 3.242995 4.268709 4.032431 3.637491 0.000000 3.229301 2.826612 3.420917 4.500388 4.228169 3.721178 2.478547 2.479271 3.922986 3.377969 3.676879 3.084899 0.963417 0.000000 2.981784 2.370157 2.925798 4.878544 3.038749 2.787930 3.412627 3.040665 2.539994 4.341201 3.934072 3.610153 0.963800 1.515684 0.000000 2.703845 3.121671 1.721396 3.523457 2.764220 2.985091 3.843263 3.286549 3.152745 4.406072 2.835542 3.051270 4.261116 4.232864 3.544251 0.000000 3.147155 3.286582 2.215148 3.887744 1.790694 2.133220 4.242402 3.729640 2.224355 4.947321 3.097787 3.404398 3.882506 4.069706 3.131842 0.980494 0.000000 2.964868 3.460137 2.098471 2.550478 3.051852 2.963513 3.322982 2.992704 3.553186 3.862766 1.890787 2.219547 4.152227 4.000883 3.618162 0.973365 1.531229 0.000000 4.922615 4.798620 4.414646 3.519004 2.761820 1.786032 4.157851 4.331092 3.108261 5.022368 2.803221 3.150112 2.846588 3.152942 2.979205 3.876106 3.343996 3.416108 0.000000 4.537522 4.599945 3.996229 2.545726 3.039495 2.159402 3.557421 3.796465 3.508975 4.343699 1.846478 2.297209 3.145994 3.183161 3.205337 3.396459 3.086392 2.748742 0.974922 0.000000 4.441660 4.186319 4.095815 3.886784 2.927446 2.063206 3.716160 3.844575 2.979182 4.640480 3.069500 3.115916 1.894904 2.266404 2.174417 3.942701 3.436832 3.578463 0.973938 1.528850 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.8753,1.4492,-.9522;-1.4492,1.2536,-1.7923;-1.1322,1.6839,-.3455;-.5835,-.9002,2.8304;2.4888,1.1039,-.2821;2.346,.164,-.035;-2.2827,-1.0124,.1362;-2.2153,-.1251,-.2863;2.338,1.1227,-1.2326;-3.1564,-1.0331,.5386;-.3062,-.6559,1.9424;-1.0729,-.8467,1.3535;.2648,-1.2484,-2.0051;-.6049,-1.4395,-1.6375;.3435,-.2916,-1.9205;.0971,1.9233,.8355;.9526,1.7189,.4023;-.071,1.1337,1.3792;1.8403,-1.5047,.3518;1.1531,-1.2999,1.0124;1.3379,-1.5806,-.4791; 1.2813759 0.9917344 0.9234792 -19.13573 -19.12577 -19.12481 -19.12296 -19.12215 -19.11546 -19.11398 -1.02990 -1.02439 -1.01801 -1.01418 -1.00607 -1.00109 -0.99258 -0.54481 -0.53771 -0.53204 -0.52972 -0.52860 -0.52365 -0.51964 -0.43470 -0.41639 -0.41096 -0.40875 -0.39844 -0.39579 -0.37939 -0.33103 -0.32827 -0.32445 -0.32311 -0.32087 -0.31663 -0.31398 -0.00026 0.04256 0.05026 0.06360 0.08253 0.09728 0.10477 0.11290 0.11497 0.13458 0.14908 0.15501 0.15600 0.15917 0.16393 0.16670 0.18239 0.18962 0.19906 0.20023 0.20723 0.21677 0.23100 0.23285 0.23812 0.24182 0.24968 0.26137 0.27022 0.27088 0.27647 0.28249 0.28717 0.29806 0.34081 0.34402 0.39186 0.41180 0.43492 0.44762 0.47617 0.48012 0.51304 0.52073 0.53468 0.54751 0.55257 0.56350 0.57865 0.59314 0.60656 0.62233 0.62582 0.64108 0.65377 0.67135 0.91118 0.93385 0.95116 0.96320 0.96805 0.98171 0.98857 1.00107 1.00232 1.02225 1.03270 1.03980 1.05579 1.06971 1.07453 1.08352 1.09141 1.09460 1.10084 1.11266 1.14304 1.19118 1.21804 1.24216 1.25868 1.27727 1.29494 1.31330 1.31427 1.32801 1.35094 1.35865 1.38742 1.40737 1.42675 1.44280 1.45364 1.46865 1.49696 1.50929 1.51308 1.54543 1.56489 1.59872 1.60923 1.61968 1.64758 1.66148 1.68815 1.70957 1.73025 1.73170 1.75776 1.78869 1.80521 1.85267 2.01863 2.02872 2.05003 2.05319 2.07042 2.12804 2.22895 2.29729 2.31683 2.32341 2.33693 2.39071 2.42899 2.46761 2.53371 2.60043 2.60850 2.62878 2.65174 2.67699 2.70222 2.71266 2.72294 2.75437 2.75805 2.78709 2.81496 2.83551 3.06601 3.08080 3.09478 3.09574 3.11240 3.11945 3.13159 3.13366 3.13764 3.14842 3.15241 3.16728 3.19299 3.21545 3.29160 3.31141 3.32916 3.33645 3.35589 3.36827 3.37763 3.67992 3.69291 3.70329 3.71519 3.73790 3.74836 3.77684 3.88285 3.90765 3.91078 3.92028 3.93706 3.94409 3.95861 4.98803 5.00607 5.01742 5.02595 5.03540 5.04143 5.07027 5.34153 5.38730 5.39355 5.42624 5.44076 5.45902 5.51920 5.60892 5.66309 5.67336 5.69115 5.69407 5.71509 5.74962 49.88929 49.89525 49.90715 49.91818 49.92893 49.93641 49.97112 1-A. -5.1776 -1.5050 -0.7581 5.4449 -56.2444 -65.5691 -38.3000 8.9748 -9.1993 -10.7118 -2.8732 -12.1980 15.0712 8.9748 -9.1993 -10.7118 -61.8199 -16.6836 27.6409 -9.3204 -16.3417 5.0790 -10.3663 3.6529 -3.7953 -2.0950 -840.9979 -636.0025 -381.0313 52.9643 -75.9420 39.3095 -28.1961 -19.0003 -83.8323 -290.4739 -181.5816 -177.2806 -4.5918 -22.6945 25.4163 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:-.8392,-2.1527,-1.4325;-1.7443,-2.1993,-1.1006;-.2665,-2.1709,-.6284;2.9319,.3866,-.8669;-.5837,-.4633,2.5493;-.1626,.3664,2.2242;-.1401,.3955,-2.1154;-.4559,-.5293,-1.9711;-1.4939,-.4148,2.2309;-.1477,.5401,-3.0695;2.0644,.2724,-.4604;1.4037,.3744,-1.1799;-1.4829,2.0627,-.3521;-1.0725,1.4783,-1.0261;-2.1825,1.5293,.0457;.8791,-2.0007,.7085;.346,-1.5486,1.3964;1.4243,-1.283,.329;.6348,1.7714,1.4593;1.266,1.3166,.8679;-.1145,1.9886,.8642; 0.000000 0.965195 0.000000 0.987420 1.551709 0.000000 4.581395 5.348678 4.102101 0.000000 4.332988 4.205070 3.621409 4.975202 0.000000 4.491709 4.487614 3.819181 4.373941 0.985675 0.000000 2.729150 3.214980 2.968732 3.316005 4.763797 4.339675 0.000000 1.752859 2.281836 2.129263 3.679044 4.522769 4.299871 0.987787 0.000000 4.107333 3.787650 3.573020 5.461349 0.965499 1.543543 4.623781 4.329879 0.000000 3.226367 3.732358 3.650082 3.789332 5.724406 5.296564 0.965110 1.563702 5.551475 0.000000 3.906040 4.585350 3.380977 0.964793 4.075843 3.489355 2.759300 3.045798 4.514087 3.431099 0.000000 3.388331 4.066961 3.093921 1.560012 4.308001 3.747151 1.805185 2.213764 4.544497 2.450472 0.982162 0.000000 4.399085 4.335151 4.413626 4.750324 3.950689 3.355248 2.773480 3.224100 3.579103 3.389063 3.975017 3.445034 0.000000 3.661109 3.739158 3.758261 4.153644 4.097886 3.553645 1.796762 2.302959 3.790691 2.431248 3.408009 2.715459 0.982022 0.000000 4.188883 3.925335 4.221022 5.319352 3.576995 3.190251 3.182286 3.359520 3.004777 3.850104 4.457785 3.961841 0.965464 1.543795 0.000000 2.749503 3.192902 1.768794 3.520616 2.809278 2.997629 3.841147 3.335811 3.234833 4.667283 2.817472 3.079344 4.818251 4.349813 4.719459 0.000000 3.126158 3.320847 2.205089 3.943917 1.836125 2.147374 4.043317 3.608687 2.316720 4.954946 3.117191 3.384420 4.409555 4.128313 4.206082 0.980747 0.000000 2.997157 3.594926 2.136290 2.547679 3.103837 2.971644 3.352563 3.064967 3.589840 4.164767 1.858041 2.241538 4.484436 3.961738 4.582379 0.977875 1.540332 0.000000 5.092500 5.289518 4.551062 3.550422 2.768905 1.787390 3.907856 4.272023 3.147343 4.757944 2.824161 3.083475 2.801894 3.029505 3.161278 3.853780 3.333084 3.351125 0.000000 4.664752 5.029748 4.092681 2.578652 3.068723 2.187116 3.424200 3.798968 3.531665 4.254927 1.868696 2.258301 3.098691 3.013663 3.551532 3.343549 3.055343 2.659576 0.977275 0.000000 4.790727 4.904643 4.421861 3.852755 3.011981 2.117390 3.378837 3.807313 3.089820 4.192063 3.073684 3.014756 1.832366 2.179827 2.271036 4.114126 3.606564 3.654853 0.981157 1.535395 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:-2.5053,.446,-.9937;-2.2927,.5139,-1.9327;-1.9135,1.0972,-.5457;-.3769,-.2889,2.9962;1.5945,1.8473,-1.0415;1.9048,1.1125,-.4624;-1.3195,-1.7247,.1596;-1.8276,-1.0167,-.3055;1.3842,1.4217,-1.8822;-1.9367,-2.4524,.3044;-.1532,-.1155,2.0738;-.6266,-.7908,1.5403;1.0992,-2.0706,-1.1526;.2092,-1.9978,-.744;1.0387,-1.5618,-1.9709;-.7953,2.0717,.418;.0165,2.0803,-.1322;-.5995,1.4088,1.1097;2.2702,-.2539,.6303;1.5293,-.178,1.263;1.966,-.9506,.0101; 1.1767020 1.0732081 0.8693056 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= 3.81D-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 -2.03700974e+00 -5.92097711e-01 -2.98241457e-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 0.000513905 -0.000723369 -0.001880729 -0.003675682 0.000799641 0.000803238 0.000983710 -0.000684780 0.001047152 0.002998652 0.000440829 -0.000679261 0.001051829 -0.001889366 0.001407887 0.001031123 0.002003770 -0.000485637 -0.001171036 0.002669580 0.001330326 -0.001195212 -0.001295409 0.000247965 -0.003566723 -0.000283341 0.000449262 0.001115807 -0.000096189 -0.003064566 -0.000710281 -0.000979618 0.003193707 -0.000712409 0.000602299 -0.001792476 -0.000172191 0.002223502 0.002133284 0.001837104 -0.000311996 -0.004350218 -0.000788731 -0.002996482 0.001316927 0.000176897 -0.003148265 -0.000128741 -0.000585328 0.000354515 0.001949476 0.002420556 0.002653765 -0.001019310 0.000740964 0.001643728 0.002963645 0.002452544 -0.001729537 -0.001967007 -0.002745496 0.000746722 -0.001474924 0.004350218 0.001793776 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.360751924952 -535.360752272709 -0.000000347757 -535.360752271736 0.000000000973 -535.360752277669 -0.000000005933 -535.360752277712 -0.000000000043 -535.360752277716 -0.000000000004 -535.360752278 6 5.335076416024e+02 -2.045225407695e+03 5.863658710272e+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) PT7761.100S Mon Apr 24 14:59:46 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 -0.741598 0.306858 0.434221 0.350606 -0.726100 0.398427 -0.768749 0.421921 0.308531 0.336973 -0.767249 0.421561 -0.599695 0.323766 0.307061 -0.784238 0.415905 0.363981 -0.746348 0.382757 0.361411 -0.00000 -19.13185 -19.13020 -19.12408 -19.12369 -19.12180 -19.11393 -19.11372 -1.02954 -1.01724 -1.01452 -1.01385 -1.00511 -0.99801 -0.99125 -0.54955 -0.53608 -0.53207 -0.52959 -0.52680 -0.52065 -0.51975 -0.43574 -0.41708 -0.40995 -0.40528 -0.39608 -0.39163 -0.37598 -0.33298 -0.32689 -0.32557 -0.32220 -0.32084 -0.31523 -0.31278 0.00350 0.04503 0.05267 0.05632 0.08737 0.09438 0.10238 0.11235 0.11281 0.13833 0.14115 0.15461 0.15698 0.16153 0.16423 0.16584 0.17426 0.18913 0.19627 0.20606 0.21319 0.22429 0.22857 0.23474 0.23769 0.24036 0.25112 0.26787 0.27197 0.27291 0.27592 0.27868 0.28635 0.29289 0.29590 0.32569 0.38232 0.41492 0.43219 0.44964 0.47347 0.48239 0.50146 0.51907 0.52347 0.54407 0.55553 0.56594 0.57358 0.59467 0.60837 0.61483 0.62825 0.64471 0.64976 0.66388 0.92885 0.95242 0.95827 0.96122 0.97193 0.98569 0.98865 1.00450 1.01094 1.02540 1.03228 1.03521 1.05134 1.06657 1.07071 1.07990 1.08681 1.10153 1.10993 1.12594 1.13814 1.22321 1.23232 1.25059 1.25656 1.27145 1.27649 1.30086 1.32215 1.33573 1.35207 1.36815 1.38193 1.39866 1.41027 1.42283 1.45380 1.46499 1.48109 1.49116 1.53420 1.56485 1.56899 1.59937 1.60602 1.61323 1.63865 1.66414 1.68980 1.69890 1.72004 1.72982 1.76613 1.77940 1.81804 1.84696 2.01629 2.03715 2.04314 2.04907 2.05682 2.19537 2.27061 2.29343 2.31103 2.32861 2.33853 2.36636 2.41876 2.45041 2.52674 2.56648 2.59074 2.60934 2.61618 2.69016 2.69659 2.69977 2.73881 2.75071 2.75267 2.78128 2.79955 2.83588 3.06992 3.07626 3.08025 3.08712 3.09435 3.11742 3.13171 3.13707 3.14669 3.15187 3.15788 3.17082 3.18276 3.20127 3.29185 3.31207 3.32287 3.33224 3.33477 3.35911 3.37854 3.68999 3.69371 3.70520 3.71366 3.72552 3.74114 3.75442 3.89022 3.90401 3.90872 3.91795 3.92753 3.93004 3.94884 5.00062 5.00836 5.01092 5.02493 5.03263 5.03912 5.06712 5.34215 5.37673 5.39215 5.41584 5.44122 5.47605 5.50927 5.63890 5.65245 5.66718 5.68193 5.69127 5.70338 5.74717 49.87877 49.90014 49.91183 49.91793 49.92786 49.93290 49.96492 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 -0.731796 0.314028 0.412330 0.361321 -0.711222 0.394740 -0.760610 0.426418 0.303620 0.345854 -0.741096 0.382610 -0.707042 0.411665 0.304322 -0.780934 0.404784 0.374991 -0.769780 0.377687 0.388107 0.00000 -1.83492807e+00 -1.92909034e+00 -7.02138337e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6639 -4.9033 -1.7847 6.9985 -65.2937 -62.2609 -28.2975 9.3765 -3.2960 -5.0550 -13.3430 -10.3102 23.6532 9.3765 -3.2960 -5.0550 -23.1513 -37.8547 1.2929 -30.4585 -23.5886 -5.7020 -12.1816 -3.0865 9.5890 8.3169 -954.1889 -782.2501 -217.6765 46.8750 -36.3664 71.3491 -39.3556 -17.0224 -23.4681 -258.5658 -178.3085 -184.7212 2.9961 24.2257 2.5153 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3607523 4.564E-9 8.219E-6 15.0728876,-14.570414,-0.5024736,5.5264799,-6.414484,-3.22173 C01 [X(H14O7)] -1.0849302 0.0916575 -2.5290065 -0.000008629 0.000000728 -0.000003849 -0.000003050 0.000007249 -0.000003821 -0.000005083 0.000002406 0.000003800 -0.000002088 -0.000007728 -0.000002962 -0.000004445 -0.000013651 -0.000016560 0.000006211 -0.000001641 -0.000002428 0.000007641 -0.000013579 -0.000005980 -0.000001881 0.000012832 -0.000000657 0.000002339 -0.000001113 0.000006574 -0.000006773 0.000011675 0.000002852 -0.000006511 -0.000000574 0.000004197 0.000008622 -0.000001341 0.000004259 0.000005003 0.000011439 0.000010940 0.000005675 -0.000001181 -0.000003151 0.000004566 0.000005927 0.000003377 0.000001485 -0.000012791 -0.000013324 -0.000017118 0.000019619 0.000009815 0.000000615 0.000002517 -0.000000619 0.000016634 -0.000000346 -0.000002197 0.000013899 -0.000008248 -0.000000534 -0.000017113 -0.000012199 0.000010269 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:-.8392,-2.1527,-1.4325;-1.7443,-2.1993,-1.1006;-.2665,-2.1709,-.6284;2.9319,.3866,-.8669;-.5837,-.4633,2.5493;-.1626,.3664,2.2242;-.1401,.3955,-2.1154;-.4559,-.5293,-1.9711;-1.4939,-.4148,2.2309;-.1477,.5401,-3.0695;2.0644,.2724,-.4604;1.4037,.3744,-1.1799;-1.4829,2.0627,-.3521;-1.0725,1.4783,-1.0261;-2.1825,1.5293,.0457;.8791,-2.0007,.7085;.346,-1.5486,1.3964;1.4243,-1.283,.329;.6348,1.7714,1.4593;1.266,1.3166,.8679;-.1145,1.9886,.8642; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF59 water EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.8392,-2.1527,-1.4325;-1.7443,-2.1993,-1.1006;-.2665,-2.1709,-.6284;2.9319,.3866,-.8669;-.5837,-.4633,2.5493;-.1626,.3664,2.2242;-.1401,.3955,-2.1154;-.4559,-.5293,-1.9711;-1.4939,-.4148,2.2309;-.1477,.5401,-3.0695;2.0644,.2724,-.4604;1.4037,.3744,-1.1799;-1.4829,2.0627,-.3521;-1.0725,1.4783,-1.0261;-2.1825,1.5293,.0457;.8791,-2.0007,.7085;.346,-1.5486,1.3964;1.4243,-1.283,.329;.6348,1.7714,1.4593;1.266,1.3166,.8679;-.1145,1.9886,.8642; Optimization 7H2O-solo/ CONF59 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF59/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 3 4 5 5 5 6 7 7 7 11 11 11 13 13 13 16 16 19 19 2 3 8 16 11 6 9 17 19 8 10 12 12 18 20 14 15 21 17 18 20 21 0.9652 0.9874 1.7529 1.7688 0.9648 0.9857 0.9655 1.8361 1.7874 0.9878 0.9651 1.8052 0.9822 1.858 1.8687 0.982 0.9655 1.8324 0.9807 0.9779 0.9773 0.9812 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 8 8 10 4 4 4 12 12 18 14 14 15 3 3 17 11 6 6 20 13 1 1 1 5 5 5 7 7 7 11 11 11 11 11 11 13 13 13 16 16 16 18 19 19 19 21 3 8 8 9 17 17 10 12 12 12 18 20 18 20 20 15 21 21 17 18 18 16 20 21 21 19 105.2449 110.8196 98.0749 104.5691 94.2509 107.4573 106.39 100.7686 121.386 106.4973 126.0033 128.134 99.5819 100.0926 91.0644 104.8762 96.8577 104.1996 102.8553 97.9568 103.7074 166.2409 100.4499 95.3316 103.2549 169.0635 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 5 1 7 5 11 1 5 1 7 5 11 3 6 8 12 17 20 3 6 8 12 17 20 16 19 7 11 16 19 16 19 7 11 16 19 12 1 6 3 2 2 12 1 6 3 2 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 171.6857 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.6465 170.459 167.3787 179.62 165.7114 180.6884 181.6642 174.6505 191.8615 170.8264 184.6289 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 2 2 3 3 2 2 8 8 6 6 9 9 9 9 17 17 8 8 8 10 10 10 4 12 20 4 4 12 12 18 18 14 14 15 3 17 6 20 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 13 13 13 16 16 19 19 7 7 7 7 16 16 16 16 16 16 16 16 19 19 19 19 11 11 11 11 11 11 18 18 18 19 19 19 19 19 19 15 21 21 18 18 21 21 10 12 10 12 17 18 17 18 3 18 3 18 20 21 20 21 4 18 20 4 18 20 16 16 16 6 21 6 21 6 21 21 19 19 11 11 13 13 -103.2797 129.9205 148.4827 21.6829 -29.3263 -134.7125 83.8279 -21.5583 -96.0909 3.9419 9.6304 109.6631 -114.4409 -10.2762 -6.3123 97.8524 117.1397 -15.0099 -106.1348 0.114 -132.0356 136.8395 -159.8794 -41.282 59.1394 -146.1537 117.934 94.9169 -0.9954 -4.6048 -100.5171 101.2244 -36.2559 71.0313 49.8454 -55.5412 -54.9167 47.1549 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00020 0.00022 0.00071 0.00104 0.00125 0.00179 0.00267 0.00358 0.00372 0.00509 0.00550 0.00657 0.00699 0.00726 0.00822 0.00939 0.00991 0.01057 0.01084 0.01144 0.01244 0.01273 0.01351 0.01371 0.01423 0.01466 0.01606 0.01693 0.01734 0.01785 0.02002 0.02047 0.02216 0.04191 0.04612 0.04888 0.05604 0.06164 0.06371 0.06571 0.09644 0.15107 0.40527 0.41740 0.42890 0.43070 0.44329 0.45912 0.46490 0.46555 0.47415 0.52516 0.52604 0.52647 0.52682 0.52805 0.80801 Angle between quadratic step and forces= 70.36 degrees. 1 2 3 0.00090089 0.00000156 0.00000000 0.00000164 0.00000042 0.00000042 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 1.82396 1.86595 3.31242 3.34254 1.82319 1.86266 1.82453 3.46977 3.37768 1.86665 1.82379 3.41130 1.85602 3.51119 3.53132 1.85575 1.82446 3.46267 1.85334 1.84792 1.84678 1.85412 1.83687 1.93417 1.71173 1.82507 1.64499 1.87548 1.85686 1.75874 2.11859 1.85873 2.19917 2.23636 1.73803 1.74695 1.58937 1.83043 1.69049 1.81863 1.79516 1.70967 1.81004 2.90145 1.75318 1.66385 1.80214 2.95071 2.99648 3.03070 2.97507 2.92131 3.13496 2.89221 3.15361 3.17064 3.04823 3.34861 2.98148 3.22238 -1.80257 2.26754 2.59151 0.37844 -0.51184 -2.35118 1.46307 -0.37626 -1.67710 0.06880 0.16808 1.91398 -1.99737 -0.17935 -0.11017 1.70785 2.04447 -0.26197 -1.85240 0.00199 -2.30446 2.38830 -2.79042 -0.72051 1.03218 -2.55086 2.05834 1.65661 -0.01737 -0.08037 -1.75436 1.76670 -0.63278 1.23973 0.86997 -0.96938 -0.95848 0.82301 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00005 0.00024 -0.00047 -0.00000 0.00001 -0.00001 -0.00168 -0.00004 -0.00003 -0.00000 0.00043 -0.00006 -0.00014 -0.00009 0.00005 -0.00000 -0.00070 0.00010 0.00001 -0.00000 0.00005 -0.00000 -0.00021 -0.00029 0.00008 -0.00045 0.00115 0.00007 0.00059 0.00208 -0.00003 -0.00081 0.00118 -0.00011 0.00067 -0.00082 0.00001 0.00019 0.00031 -0.00016 0.00041 0.00004 0.00035 0.00054 -0.00100 0.00005 0.00052 0.00005 -0.00039 -0.00031 -0.00049 0.00053 -0.00012 0.00006 -0.00008 -0.00004 0.00042 0.00066 0.00012 0.00278 -0.00007 0.00301 0.00016 0.00082 0.00068 0.00049 0.00036 -0.00075 -0.00019 -0.00061 -0.00005 -0.00138 -0.00146 -0.00035 -0.00043 -0.00136 -0.00021 0.00064 -0.00313 -0.00198 -0.00113 0.00140 0.00078 0.00130 0.00142 0.00239 -0.00001 0.00096 0.00019 0.00116 0.00031 0.00356 0.00369 -0.00104 -0.00100 -0.00409 -0.00378 -0.00001 0.00005 0.00024 -0.00047 -0.00000 0.00001 -0.00001 -0.00168 -0.00004 -0.00003 -0.00000 0.00043 -0.00006 -0.00014 -0.00009 0.00005 -0.00000 -0.00070 0.00010 0.00001 -0.00000 0.00005 -0.00000 -0.00021 -0.00029 0.00008 -0.00045 0.00115 0.00007 0.00059 0.00208 -0.00003 -0.00081 0.00118 -0.00011 0.00066 -0.00082 0.00001 0.00019 0.00031 -0.00016 0.00041 0.00004 0.00035 0.00054 -0.00100 0.00005 0.00052 0.00005 -0.00039 -0.00031 -0.00049 0.00053 -0.00012 0.00006 -0.00008 -0.00004 0.00042 0.00066 0.00012 0.00278 -0.00007 0.00301 0.00016 0.00082 0.00068 0.00049 0.00036 -0.00075 -0.00019 -0.00061 -0.00005 -0.00138 -0.00146 -0.00035 -0.00043 -0.00136 -0.00021 0.00064 -0.00313 -0.00198 -0.00113 0.00140 0.00078 0.00130 0.00142 0.00239 -0.00001 0.00096 0.00019 0.00116 0.00031 0.00356 0.00369 -0.00104 -0.00100 -0.00409 -0.00378 1.82395 1.86600 3.31266 3.34207 1.82319 1.86267 1.82452 3.46810 3.37764 1.86661 1.82379 3.41173 1.85596 3.51105 3.53123 1.85580 1.82446 3.46198 1.85344 1.84793 1.84678 1.85417 1.83687 1.93395 1.71144 1.82516 1.64454 1.87664 1.85692 1.75933 2.12067 1.85870 2.19836 2.23754 1.73792 1.74761 1.58855 1.83045 1.69068 1.81894 1.79500 1.71008 1.81007 2.90180 1.75372 1.66285 1.80219 2.95124 2.99654 3.03031 2.97476 2.92082 3.13549 2.89209 3.15367 3.17056 3.04818 3.34904 2.98214 3.22250 -1.79979 2.26747 2.59452 0.37859 -0.51102 -2.35049 1.46357 -0.37591 -1.67786 0.06860 0.16747 1.91393 -1.99875 -0.18081 -0.11052 1.70742 2.04312 -0.26218 -1.85176 -0.00114 -2.30643 2.38717 -2.78902 -0.71973 1.03348 -2.54944 2.06073 1.65660 -0.01641 -0.08018 -1.75320 1.76701 -0.62923 1.24342 0.86893 -0.97037 -0.96257 0.81923 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.002934 0.000902 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.972849e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 390.0011066846 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) -0.0183929077 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965195 0.000000 0.987420 1.551709 0.000000 4.581395 5.348678 4.102101 0.000000 4.332988 4.205070 3.621409 4.975202 0.000000 4.491709 4.487614 3.819181 4.373941 0.985675 0.000000 2.729150 3.214980 2.968732 3.316005 4.763797 4.339675 0.000000 1.752859 2.281836 2.129263 3.679044 4.522769 4.299871 0.987787 0.000000 4.107333 3.787650 3.573020 5.461349 0.965499 1.543543 4.623781 4.329879 0.000000 3.226367 3.732358 3.650082 3.789332 5.724406 5.296564 0.965110 1.563702 5.551475 0.000000 3.906040 4.585350 3.380977 0.964793 4.075843 3.489355 2.759300 3.045798 4.514087 3.431099 0.000000 3.388331 4.066961 3.093921 1.560012 4.308001 3.747151 1.805185 2.213764 4.544497 2.450472 0.982162 0.000000 4.399085 4.335151 4.413626 4.750324 3.950689 3.355248 2.773480 3.224100 3.579103 3.389063 3.975017 3.445034 0.000000 3.661109 3.739158 3.758261 4.153644 4.097886 3.553645 1.796762 2.302959 3.790691 2.431248 3.408009 2.715459 0.982022 0.000000 4.188883 3.925335 4.221022 5.319352 3.576995 3.190251 3.182286 3.359520 3.004777 3.850104 4.457785 3.961841 0.965464 1.543795 0.000000 2.749503 3.192902 1.768794 3.520616 2.809278 2.997629 3.841147 3.335811 3.234833 4.667283 2.817472 3.079344 4.818251 4.349813 4.719459 0.000000 3.126158 3.320847 2.205089 3.943917 1.836125 2.147374 4.043317 3.608687 2.316720 4.954946 3.117191 3.384420 4.409555 4.128313 4.206082 0.980747 0.000000 2.997157 3.594926 2.136290 2.547679 3.103837 2.971644 3.352563 3.064967 3.589840 4.164767 1.858041 2.241538 4.484436 3.961738 4.582379 0.977875 1.540332 0.000000 5.092500 5.289518 4.551062 3.550422 2.768905 1.787390 3.907856 4.272023 3.147343 4.757944 2.824161 3.083475 2.801894 3.029505 3.161278 3.853780 3.333084 3.351125 0.000000 4.664752 5.029748 4.092681 2.578652 3.068723 2.187116 3.424200 3.798968 3.531665 4.254927 1.868696 2.258301 3.098691 3.013663 3.551532 3.343549 3.055343 2.659576 0.977275 0.000000 4.790727 4.904643 4.421861 3.852755 3.011981 2.117390 3.378837 3.807313 3.089820 4.192063 3.073684 3.014756 1.832366 2.179827 2.271036 4.114126 3.606564 3.654853 0.981157 1.535395 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:-2.5053,.446,-.9937;-2.2927,.5139,-1.9327;-1.9135,1.0972,-.5457;-.3769,-.2889,2.9962;1.5945,1.8473,-1.0415;1.9048,1.1125,-.4624;-1.3195,-1.7247,.1596;-1.8276,-1.0167,-.3055;1.3842,1.4217,-1.8822;-1.9367,-2.4524,.3044;-.1532,-.1155,2.0738;-.6266,-.7908,1.5403;1.0992,-2.0706,-1.1526;.2092,-1.9978,-.744;1.0387,-1.5618,-1.9709;-.7953,2.0717,.418;.0165,2.0803,-.1322;-.5995,1.4088,1.1097;2.2702,-.2539,.6303;1.5293,-.178,1.263;1.966,-.9506,.0101; 1.1767020 1.0732081 0.8693056 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= 3.81D-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 -535.360752277717 -535.360752278 1 5.335076444794e+02 -2.045225418302e+03 5.863658787572e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6406 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068063. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 2.96D+01 1.18D+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= 1.29D+00 1.47D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.40D-02 1.65D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.41D-05 9.05D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 4.90D-08 1.96D-05. 33 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 5.86D-11 6.91D-07. 4 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 3.77D-14 2.24D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 352 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 74.623 0.501 74.548 -0.048 -0.481 77.729 68.526 1.020 68.818 -0.401 -0.798 73.726 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1857.500S Mon Apr 24 15:03:40 2023 -19.13185 -19.13020 -19.12408 -19.12369 -19.12180 -19.11393 -19.11372 -1.02954 -1.01724 -1.01452 -1.01385 -1.00511 -0.99801 -0.99125 -0.54955 -0.53608 -0.53207 -0.52959 -0.52680 -0.52065 -0.51975 -0.43574 -0.41708 -0.40995 -0.40528 -0.39608 -0.39163 -0.37598 -0.33298 -0.32689 -0.32557 -0.32220 -0.32084 -0.31523 -0.31278 0.00350 0.04503 0.05267 0.05632 0.08737 0.09438 0.10238 0.11235 0.11281 0.13833 0.14115 0.15461 0.15698 0.16153 0.16423 0.16584 0.17426 0.18913 0.19627 0.20606 0.21319 0.22429 0.22857 0.23474 0.23769 0.24036 0.25112 0.26787 0.27197 0.27291 0.27592 0.27868 0.28635 0.29289 0.29590 0.32569 0.38232 0.41492 0.43219 0.44964 0.47347 0.48239 0.50146 0.51907 0.52347 0.54407 0.55553 0.56594 0.57358 0.59467 0.60837 0.61483 0.62825 0.64471 0.64976 0.66388 0.92885 0.95242 0.95827 0.96122 0.97193 0.98569 0.98865 1.00450 1.01094 1.02540 1.03228 1.03521 1.05134 1.06657 1.07071 1.07990 1.08681 1.10153 1.10993 1.12594 1.13814 1.22321 1.23232 1.25059 1.25656 1.27145 1.27649 1.30086 1.32215 1.33573 1.35207 1.36815 1.38193 1.39866 1.41027 1.42283 1.45380 1.46499 1.48109 1.49116 1.53420 1.56485 1.56899 1.59937 1.60602 1.61323 1.63865 1.66414 1.68980 1.69890 1.72004 1.72982 1.76613 1.77940 1.81804 1.84696 2.01629 2.03715 2.04314 2.04907 2.05682 2.19537 2.27061 2.29343 2.31103 2.32861 2.33853 2.36636 2.41876 2.45041 2.52674 2.56648 2.59074 2.60934 2.61618 2.69016 2.69659 2.69977 2.73881 2.75071 2.75267 2.78128 2.79955 2.83588 3.06992 3.07626 3.08025 3.08712 3.09435 3.11742 3.13171 3.13707 3.14669 3.15187 3.15788 3.17082 3.18276 3.20127 3.29185 3.31207 3.32287 3.33224 3.33477 3.35911 3.37854 3.68999 3.69371 3.70520 3.71366 3.72552 3.74114 3.75442 3.89022 3.90401 3.90872 3.91795 3.92753 3.93004 3.94884 5.00062 5.00836 5.01092 5.02493 5.03263 5.03912 5.06712 5.34215 5.37673 5.39215 5.41584 5.44122 5.47605 5.50927 5.63890 5.65245 5.66718 5.68193 5.69127 5.70338 5.74717 49.87877 49.90014 49.91183 49.91793 49.92786 49.93290 49.96492 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 -0.731796 0.314028 0.412330 0.361321 -0.711222 0.394740 -0.760610 0.426418 0.303620 0.345854 -0.741096 0.382610 -0.707042 0.411665 0.304322 -0.780934 0.404784 0.374991 -0.769780 0.377687 0.388107 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 -0.005437 -0.012862 0.011663 0.002836 0.008946 -0.001159 -0.003986 0.00000 -1.83492826e+00 -1.92909025e+00 -7.02138333e-01 7.46227943e+01 5.00670388e-01 7.45477919e+01 -4.80986776e-02 -4.80768243e-01 7.77292878e+01 -12.0855 -0.0010 -0.0004 0.0007 9.5436 15.9387 36.9451 42.9452 59.8886 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 35.1252 42.6393 59.8333 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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:-.8392,-2.1527,-1.4325;-1.7443,-2.1993,-1.1006;-.2665,-2.1709,-.6284;2.9319,.3866,-.8669;-.5837,-.4633,2.5493;-.1626,.3664,2.2242;-.1401,.3955,-2.1154;-.4559,-.5293,-1.9711;-1.4939,-.4148,2.2309;-.1477,.5401,-3.0695;2.0644,.2724,-.4604;1.4037,.3744,-1.1799;-1.4829,2.0627,-.3521;-1.0725,1.4783,-1.0261;-2.1825,1.5293,.0457;.8791,-2.0007,.7085;.346,-1.5486,1.3964;1.4243,-1.283,.329;.6348,1.7714,1.4593;1.266,1.3166,.8679;-.1145,1.9886,.8642; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.8392,-2.1527,-1.4325;-1.7443,-2.1993,-1.1006;-.2665,-2.1709,-.6284;2.9319,.3866,-.8669;-.5837,-.4633,2.5493;-.1626,.3664,2.2242;-.1401,.3955,-2.1154;-.4559,-.5293,-1.9711;-1.4939,-.4148,2.2309;-.1477,.5401,-3.0695;2.0644,.2724,-.4604;1.4037,.3744,-1.1799;-1.4829,2.0627,-.3521;-1.0725,1.4783,-1.0261;-2.1825,1.5293,.0457;.8791,-2.0007,.7085;.346,-1.5486,1.3964;1.4243,-1.283,.329;.6348,1.7714,1.4593;1.266,1.3166,.8679;-.1145,1.9886,.8642; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-solo/ CONF59 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 390.0011066846 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) -0.0183929077 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965195 0.000000 0.987420 1.551709 0.000000 4.581395 5.348678 4.102101 0.000000 4.332988 4.205070 3.621409 4.975202 0.000000 4.491709 4.487614 3.819181 4.373941 0.985675 0.000000 2.729150 3.214980 2.968732 3.316005 4.763797 4.339675 0.000000 1.752859 2.281836 2.129263 3.679044 4.522769 4.299871 0.987787 0.000000 4.107333 3.787650 3.573020 5.461349 0.965499 1.543543 4.623781 4.329879 0.000000 3.226367 3.732358 3.650082 3.789332 5.724406 5.296564 0.965110 1.563702 5.551475 0.000000 3.906040 4.585350 3.380977 0.964793 4.075843 3.489355 2.759300 3.045798 4.514087 3.431099 0.000000 3.388331 4.066961 3.093921 1.560012 4.308001 3.747151 1.805185 2.213764 4.544497 2.450472 0.982162 0.000000 4.399085 4.335151 4.413626 4.750324 3.950689 3.355248 2.773480 3.224100 3.579103 3.389063 3.975017 3.445034 0.000000 3.661109 3.739158 3.758261 4.153644 4.097886 3.553645 1.796762 2.302959 3.790691 2.431248 3.408009 2.715459 0.982022 0.000000 4.188883 3.925335 4.221022 5.319352 3.576995 3.190251 3.182286 3.359520 3.004777 3.850104 4.457785 3.961841 0.965464 1.543795 0.000000 2.749503 3.192902 1.768794 3.520616 2.809278 2.997629 3.841147 3.335811 3.234833 4.667283 2.817472 3.079344 4.818251 4.349813 4.719459 0.000000 3.126158 3.320847 2.205089 3.943917 1.836125 2.147374 4.043317 3.608687 2.316720 4.954946 3.117191 3.384420 4.409555 4.128313 4.206082 0.980747 0.000000 2.997157 3.594926 2.136290 2.547679 3.103837 2.971644 3.352563 3.064967 3.589840 4.164767 1.858041 2.241538 4.484436 3.961738 4.582379 0.977875 1.540332 0.000000 5.092500 5.289518 4.551062 3.550422 2.768905 1.787390 3.907856 4.272023 3.147343 4.757944 2.824161 3.083475 2.801894 3.029505 3.161278 3.853780 3.333084 3.351125 0.000000 4.664752 5.029748 4.092681 2.578652 3.068723 2.187116 3.424200 3.798968 3.531665 4.254927 1.868696 2.258301 3.098691 3.013663 3.551532 3.343549 3.055343 2.659576 0.977275 0.000000 4.790727 4.904643 4.421861 3.852755 3.011981 2.117390 3.378837 3.807313 3.089820 4.192063 3.073684 3.014756 1.832366 2.179827 2.271036 4.114126 3.606564 3.654853 0.981157 1.535395 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:-2.5053,.446,-.9937;-2.2927,.5139,-1.9327;-1.9135,1.0972,-.5457;-.3769,-.2889,2.9962;1.5945,1.8473,-1.0415;1.9048,1.1125,-.4624;-1.3195,-1.7247,.1596;-1.8276,-1.0167,-.3055;1.3842,1.4217,-1.8822;-1.9367,-2.4524,.3044;-.1532,-.1155,2.0738;-.6266,-.7908,1.5403;1.0992,-2.0706,-1.1526;.2092,-1.9978,-.744;1.0387,-1.5618,-1.9709;-.7953,2.0717,.418;.0165,2.0803,-.1322;-.5995,1.4088,1.1097;2.2702,-.2539,.6303;1.5293,-.178,1.263;1.966,-.9506,.0101; 1.1767020 1.0732081 0.8693056 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= 3.81D-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 -535.360752277715 -535.360752278 1 5.335076401705e+02 -2.045225416963e+03 5.863658817269e+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. PT62.900S Mon Apr 24 15:03:49 2023 -19.13185 -19.13019 -19.12408 -19.12369 -19.12180 -19.11393 -19.11372 -1.02954 -1.01724 -1.01452 -1.01385 -1.00511 -0.99801 -0.99125 -0.54955 -0.53608 -0.53207 -0.52959 -0.52680 -0.52065 -0.51975 -0.43574 -0.41708 -0.40995 -0.40528 -0.39608 -0.39163 -0.37598 -0.33298 -0.32689 -0.32557 -0.32220 -0.32084 -0.31523 -0.31278 0.00350 0.04503 0.05267 0.05632 0.08737 0.09438 0.10238 0.11235 0.11281 0.13833 0.14115 0.15461 0.15698 0.16153 0.16423 0.16584 0.17426 0.18913 0.19627 0.20606 0.21319 0.22429 0.22857 0.23474 0.23769 0.24036 0.25112 0.26787 0.27197 0.27291 0.27592 0.27868 0.28635 0.29289 0.29590 0.32569 0.38232 0.41492 0.43219 0.44964 0.47347 0.48239 0.50146 0.51907 0.52347 0.54407 0.55553 0.56594 0.57358 0.59467 0.60837 0.61483 0.62825 0.64471 0.64976 0.66388 0.92885 0.95242 0.95827 0.96122 0.97193 0.98569 0.98865 1.00450 1.01094 1.02540 1.03228 1.03521 1.05134 1.06657 1.07071 1.07990 1.08681 1.10153 1.10993 1.12594 1.13814 1.22321 1.23232 1.25059 1.25656 1.27145 1.27649 1.30086 1.32215 1.33573 1.35207 1.36815 1.38193 1.39866 1.41027 1.42283 1.45380 1.46499 1.48109 1.49116 1.53420 1.56485 1.56899 1.59937 1.60602 1.61323 1.63865 1.66414 1.68980 1.69890 1.72004 1.72982 1.76613 1.77940 1.81804 1.84696 2.01629 2.03715 2.04314 2.04907 2.05682 2.19537 2.27061 2.29343 2.31103 2.32861 2.33853 2.36636 2.41876 2.45041 2.52674 2.56648 2.59074 2.60934 2.61618 2.69016 2.69659 2.69977 2.73881 2.75071 2.75267 2.78128 2.79955 2.83588 3.06992 3.07626 3.08025 3.08712 3.09435 3.11742 3.13171 3.13707 3.14669 3.15187 3.15788 3.17082 3.18276 3.20127 3.29185 3.31207 3.32287 3.33224 3.33477 3.35911 3.37854 3.68999 3.69371 3.70520 3.71366 3.72552 3.74114 3.75442 3.89022 3.90401 3.90872 3.91795 3.92753 3.93004 3.94884 5.00062 5.00836 5.01092 5.02493 5.03263 5.03912 5.06712 5.34215 5.37673 5.39215 5.41584 5.44122 5.47605 5.50927 5.63890 5.65245 5.66718 5.68193 5.69127 5.70338 5.74717 49.87877 49.90014 49.91183 49.91793 49.92786 49.93290 49.96492 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 -0.731796 0.314028 0.412330 0.361321 -0.711222 0.394740 -0.760610 0.426418 0.303620 0.345854 -0.741096 0.382610 -0.707042 0.411665 0.304322 -0.780934 0.404784 0.374991 -0.769780 0.377687 0.388107 -0.00000 -4.6639 -4.9033 -1.7847 6.9985 -65.2937 -62.2609 -28.2975 9.3765 -3.2960 -5.0550 -13.3430 -10.3102 23.6532 9.3765 -3.2960 -5.0550 -23.1513 -37.8547 1.2929 -30.4585 -23.5886 -5.7020 -12.1816 -3.0865 9.5890 8.3169 -954.1889 -782.2501 -217.6766 46.8750 -36.3664 71.3491 -39.3556 -17.0224 -23.4681 -258.5658 -178.3085 -184.7212 2.9961 24.2257 2.5153 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF59water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3607523 RMSD=1.160e-09 Dipole=-1.0849302,0.0916576,-2.5290065 Quadrupole=15.0728873,-14.5704138,-0.5024736,5.52648,-6.414484,-3.2217299 PG=C01 [X(H14O7)] 0 -0.8391823263 -2.1527305443 -1.4325466887 0 -1.7443006454 -2.1993042505 -1.1005919687 0 -0.2664530681 -2.1709300952 -0.6284020061 0 2.9319208594 0.3865607161 -0.8668965231 0 -0.5837046355 -0.4633315293 2.5493430391 0 -0.1626401372 0.3664385756 2.2241627124 0 -0.1400749741 0.3954612264 -2.1153569903 0 -0.4558820213 -0.5293036656 -1.9711382046 0 -1.4938881992 -0.4147509696 2.230917308 0 -0.1476657595 0.5401358767 -3.0695310645 0 2.0644140489 0.2723966256 -0.4604196824 0 1.4036826435 0.3744253534 -1.1799094697 0 -1.4829397451 2.062733856 -0.3520903831 0 -1.0725269705 1.4782597966 -1.0261218603 0 -2.1824625402 1.5292806729 0.0456728787 0 0.8791273442 -2.0006804906 0.7084950016 0 0.3460131062 -1.5485996643 1.3964458647 0 1.4243112734 -1.2830290608 0.3290341225 0 0.634781033 1.7713579665 1.4592544611 0 1.2660391059 1.3165811352 0.8678504711 0 -0.1144605571 1.9886274034 0.8641905915 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.8392,-2.1527,-1.4325;-1.7443,-2.1993,-1.1006;-.2665,-2.1709,-.6284;2.9319,.3866,-.8669;-.5837,-.4633,2.5493;-.1626,.3664,2.2242;-.1401,.3955,-2.1154;-.4559,-.5293,-1.9711;-1.4939,-.4148,2.2309;-.1477,.5401,-3.0695;2.0644,.2724,-.4604;1.4037,.3744,-1.1799;-1.4829,2.0627,-.3521;-1.0725,1.4783,-1.0261;-2.1825,1.5293,.0457;.8791,-2.0007,.7085;.346,-1.5486,1.3964;1.4243,-1.283,.329;.6348,1.7714,1.4593;1.266,1.3166,.8679;-.1145,1.9886,.8642; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-solo/ CONF59 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 390.0011066846 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) -0.0183929077 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965195 0.000000 0.987420 1.551709 0.000000 4.581395 5.348678 4.102101 0.000000 4.332988 4.205070 3.621409 4.975202 0.000000 4.491709 4.487614 3.819181 4.373941 0.985675 0.000000 2.729150 3.214980 2.968732 3.316005 4.763797 4.339675 0.000000 1.752859 2.281836 2.129263 3.679044 4.522769 4.299871 0.987787 0.000000 4.107333 3.787650 3.573020 5.461349 0.965499 1.543543 4.623781 4.329879 0.000000 3.226367 3.732358 3.650082 3.789332 5.724406 5.296564 0.965110 1.563702 5.551475 0.000000 3.906040 4.585350 3.380977 0.964793 4.075843 3.489355 2.759300 3.045798 4.514087 3.431099 0.000000 3.388331 4.066961 3.093921 1.560012 4.308001 3.747151 1.805185 2.213764 4.544497 2.450472 0.982162 0.000000 4.399085 4.335151 4.413626 4.750324 3.950689 3.355248 2.773480 3.224100 3.579103 3.389063 3.975017 3.445034 0.000000 3.661109 3.739158 3.758261 4.153644 4.097886 3.553645 1.796762 2.302959 3.790691 2.431248 3.408009 2.715459 0.982022 0.000000 4.188883 3.925335 4.221022 5.319352 3.576995 3.190251 3.182286 3.359520 3.004777 3.850104 4.457785 3.961841 0.965464 1.543795 0.000000 2.749503 3.192902 1.768794 3.520616 2.809278 2.997629 3.841147 3.335811 3.234833 4.667283 2.817472 3.079344 4.818251 4.349813 4.719459 0.000000 3.126158 3.320847 2.205089 3.943917 1.836125 2.147374 4.043317 3.608687 2.316720 4.954946 3.117191 3.384420 4.409555 4.128313 4.206082 0.980747 0.000000 2.997157 3.594926 2.136290 2.547679 3.103837 2.971644 3.352563 3.064967 3.589840 4.164767 1.858041 2.241538 4.484436 3.961738 4.582379 0.977875 1.540332 0.000000 5.092500 5.289518 4.551062 3.550422 2.768905 1.787390 3.907856 4.272023 3.147343 4.757944 2.824161 3.083475 2.801894 3.029505 3.161278 3.853780 3.333084 3.351125 0.000000 4.664752 5.029748 4.092681 2.578652 3.068723 2.187116 3.424200 3.798968 3.531665 4.254927 1.868696 2.258301 3.098691 3.013663 3.551532 3.343549 3.055343 2.659576 0.977275 0.000000 4.790727 4.904643 4.421861 3.852755 3.011981 2.117390 3.378837 3.807313 3.089820 4.192063 3.073684 3.014756 1.832366 2.179827 2.271036 4.114126 3.606564 3.654853 0.981157 1.535395 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:-2.5053,.446,-.9937;-2.2927,.5139,-1.9327;-1.9135,1.0972,-.5457;-.3769,-.2889,2.9962;1.5945,1.8473,-1.0415;1.9048,1.1125,-.4624;-1.3195,-1.7247,.1596;-1.8276,-1.0167,-.3055;1.3842,1.4217,-1.8822;-1.9367,-2.4524,.3044;-.1532,-.1155,2.0738;-.6266,-.7908,1.5403;1.0992,-2.0706,-1.1526;.2092,-1.9978,-.744;1.0387,-1.5618,-1.9709;-.7953,2.0717,.418;.0165,2.0803,-.1322;-.5995,1.4088,1.1097;2.2702,-.2539,.6303;1.5293,-.178,1.263;1.966,-.9506,.0101; 1.1767020 1.0732081 0.8693056 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= 3.81D-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 -535.360752277715 -535.360752278 1 5.335076401705e+02 -2.045225416963e+03 5.863658817269e+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 7.7110 160.79 0.0414 0.000 35 36 0.68256 -535.077377459 2 Singlet-A 7.7847 159.27 0.0033 0.000 32 36 -0.10171 33 36 -0.16814 34 36 0.65860 3 Singlet-A 7.8741 157.46 0.0877 0.000 33 36 0.65829 34 36 0.18103 4 Singlet-A 7.8999 156.94 0.0453 0.000 32 36 0.67066 34 36 0.10223 5 Singlet-A 8.0174 154.64 0.0421 0.000 31 36 0.68275 31 38 -0.11353 6 Singlet-A 8.0542 153.94 0.0719 0.000 29 36 0.11303 30 36 0.67328 7 Singlet-A 8.2270 150.70 0.1881 0.000 29 36 0.67382 30 36 -0.10560 8 Singlet-A 8.9060 139.21 0.0105 0.000 35 37 0.67720 9 Singlet-A 8.9963 137.82 0.0055 0.000 34 37 0.67382 10 Singlet-A 9.0359 137.21 0.0174 0.000 30 36 -0.13394 30 37 -0.23995 30 38 0.12991 32 37 -0.13202 33 37 0.50338 35 38 -0.26535 11 Singlet-A 9.1024 136.21 0.0092 0.000 32 37 0.49701 32 39 -0.10131 33 37 0.32221 34 37 0.13509 35 38 0.24249 12 Singlet-A 9.1329 135.76 0.0088 0.000 28 36 0.10496 31 38 -0.18767 32 37 -0.26498 33 37 0.12436 34 38 0.29273 34 39 -0.21382 35 38 0.39009 35 39 -0.15488 13 Singlet-A 9.1510 135.49 0.0406 0.000 29 38 0.10865 30 37 0.45826 30 38 -0.11029 33 37 0.12131 34 38 0.17757 35 38 -0.32599 35 39 -0.15863 14 Singlet-A 9.1654 135.27 0.0191 0.000 30 37 -0.24641 32 37 0.29640 33 37 -0.17209 34 38 0.38021 34 39 -0.14025 35 38 -0.23408 35 39 -0.13276 15 Singlet-A 9.2149 134.55 0.0208 0.000 33 37 0.11079 34 38 0.35835 34 39 0.32797 35 39 0.44787 16 Singlet-A 9.2450 134.11 0.0051 0.000 29 37 0.35844 30 37 0.13545 30 38 0.19729 30 39 0.11205 30 40 0.10753 31 37 -0.28066 32 39 -0.14860 33 38 -0.11828 33 39 -0.12794 34 39 0.23736 35 39 -0.19775 17 Singlet-A 9.2884 133.48 0.0124 0.000 29 37 0.25693 30 37 0.12603 30 38 0.18829 31 38 -0.15666 32 37 0.11361 34 38 -0.12740 34 39 -0.34258 35 39 0.35339 18 Singlet-A 9.2956 133.38 0.0139 0.000 28 36 0.12160 29 37 0.10154 30 38 0.12206 31 37 0.58167 31 38 0.12045 33 38 -0.11057 34 39 0.19057 19 Singlet-A 9.3336 132.84 0.0585 0.000 28 36 -0.13191 31 36 0.10291 31 38 0.45846 31 39 -0.25007 32 38 0.10351 33 38 -0.11154 34 38 0.19375 34 39 -0.26281 20 Singlet-A 9.3908 132.03 0.0578 0.000 28 36 0.48502 30 38 0.19013 31 37 -0.16403 31 38 0.13010 32 38 0.24334 32 39 0.18125 33 38 0.18013 PT1814.800S Mon Apr 24 15:07:38 2023 -19.13185 -19.13019 -19.12408 -19.12369 -19.12180 -19.11393 -19.11372 -1.02954 -1.01724 -1.01452 -1.01385 -1.00511 -0.99801 -0.99125 -0.54955 -0.53608 -0.53207 -0.52959 -0.52680 -0.52065 -0.51975 -0.43574 -0.41708 -0.40995 -0.40528 -0.39608 -0.39163 -0.37598 -0.33298 -0.32689 -0.32557 -0.32220 -0.32084 -0.31523 -0.31278 0.00350 0.04503 0.05267 0.05632 0.08737 0.09438 0.10238 0.11235 0.11281 0.13833 0.14115 0.15461 0.15698 0.16153 0.16423 0.16584 0.17426 0.18913 0.19627 0.20606 0.21319 0.22429 0.22857 0.23474 0.23769 0.24036 0.25112 0.26787 0.27197 0.27291 0.27592 0.27868 0.28635 0.29289 0.29590 0.32569 0.38232 0.41492 0.43219 0.44964 0.47347 0.48239 0.50146 0.51907 0.52347 0.54407 0.55553 0.56594 0.57358 0.59467 0.60837 0.61483 0.62825 0.64471 0.64976 0.66388 0.92885 0.95242 0.95827 0.96122 0.97193 0.98569 0.98865 1.00450 1.01094 1.02540 1.03228 1.03521 1.05134 1.06657 1.07071 1.07990 1.08681 1.10153 1.10993 1.12594 1.13814 1.22321 1.23232 1.25059 1.25656 1.27145 1.27649 1.30086 1.32215 1.33573 1.35207 1.36815 1.38193 1.39866 1.41027 1.42283 1.45380 1.46499 1.48109 1.49116 1.53420 1.56485 1.56899 1.59937 1.60602 1.61323 1.63865 1.66414 1.68980 1.69890 1.72004 1.72982 1.76613 1.77940 1.81804 1.84696 2.01629 2.03715 2.04314 2.04907 2.05682 2.19537 2.27061 2.29343 2.31103 2.32861 2.33853 2.36636 2.41876 2.45041 2.52674 2.56648 2.59074 2.60934 2.61618 2.69016 2.69659 2.69977 2.73881 2.75071 2.75267 2.78128 2.79955 2.83588 3.06992 3.07626 3.08025 3.08712 3.09435 3.11742 3.13171 3.13707 3.14669 3.15187 3.15788 3.17082 3.18276 3.20127 3.29185 3.31207 3.32287 3.33224 3.33477 3.35911 3.37854 3.68999 3.69371 3.70520 3.71366 3.72552 3.74114 3.75442 3.89022 3.90401 3.90872 3.91795 3.92753 3.93004 3.94884 5.00062 5.00836 5.01092 5.02493 5.03263 5.03912 5.06712 5.34215 5.37673 5.39215 5.41584 5.44122 5.47605 5.50927 5.63890 5.65245 5.66718 5.68193 5.69127 5.70338 5.74717 49.87877 49.90014 49.91183 49.91793 49.92786 49.93290 49.96492 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 -0.731796 0.314028 0.412330 0.361321 -0.711222 0.394740 -0.760610 0.426418 0.303620 0.345854 -0.741096 0.382610 -0.707042 0.411665 0.304322 -0.780934 0.404784 0.374991 -0.769780 0.377687 0.388107 -0.00000 -4.6639 -4.9033 -1.7847 6.9985 -65.2937 -62.2609 -28.2975 9.3765 -3.2960 -5.0550 -13.3430 -10.3102 23.6532 9.3765 -3.2960 -5.0550 -23.1513 -37.8547 1.2929 -30.4585 -23.5886 -5.7020 -12.1816 -3.0865 9.5890 8.3169 -954.1889 -782.2501 -217.6766 46.8750 -36.3664 71.3491 -39.3556 -17.0224 -23.4681 -258.5658 -178.3085 -184.7212 2.9961 24.2257 2.5153 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR LAMSABHI 24-Apr-2023 0 Electronicspectrum 7H2O-solo/ CONF59 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3607523 RMSD=1.160e-09 PG=C01 [X(H14O7)] 0 -0.8391823263 -2.1527305443 -1.4325466887 0 -1.7443006454 -2.1993042505 -1.1005919687 0 -0.2664530681 -2.1709300952 -0.6284020061 0 2.9319208594 0.3865607161 -0.8668965231 0 -0.5837046355 -0.4633315293 2.5493430391 0 -0.1626401372 0.3664385756 2.2241627124 0 -0.1400749741 0.3954612264 -2.1153569903 0 -0.4558820213 -0.5293036656 -1.9711382046 0 -1.4938881992 -0.4147509696 2.230917308 0 -0.1476657595 0.5401358767 -3.0695310645 0 2.0644140489 0.2723966256 -0.4604196824 0 1.4036826435 0.3744253534 -1.1799094697 0 -1.4829397451 2.062733856 -0.3520903831 0 -1.0725269705 1.4782597966 -1.0261218603 0 -2.1824625402 1.5292806729 0.0456728787 0 0.8791273442 -2.0006804906 0.7084950016 0 0.3460131062 -1.5485996643 1.3964458647 0 1.4243112734 -1.2830290608 0.3290341225 0 0.634781033 1.7713579665 1.4592544611 0 1.2660391059 1.3165811352 0.8678504711 0 -0.1144605571 1.9886274034 0.8641905915 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.8392,-2.1527,-1.4325;-1.7443,-2.1993,-1.1006;-.2665,-2.1709,-.6284;2.9319,.3866,-.8669;-.5837,-.4633,2.5493;-.1626,.3664,2.2242;-.1401,.3955,-2.1154;-.4559,-.5293,-1.9711;-1.4939,-.4148,2.2309;-.1477,.5401,-3.0695;2.0644,.2724,-.4604;1.4037,.3744,-1.1799;-1.4829,2.0627,-.3521;-1.0725,1.4783,-1.0261;-2.1825,1.5293,.0457;.8791,-2.0007,.7085;.346,-1.5486,1.3964;1.4243,-1.283,.329;.6348,1.7714,1.4593;1.266,1.3166,.8679;-.1145,1.9886,.8642; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-solo/ CONF59 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 441 A 399 A 399 560 441 35 35 390.0011066846 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) -0.0183929077 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965195 0.000000 0.987420 1.551709 0.000000 4.581395 5.348678 4.102101 0.000000 4.332988 4.205070 3.621409 4.975202 0.000000 4.491709 4.487614 3.819181 4.373941 0.985675 0.000000 2.729150 3.214980 2.968732 3.316005 4.763797 4.339675 0.000000 1.752859 2.281836 2.129263 3.679044 4.522769 4.299871 0.987787 0.000000 4.107333 3.787650 3.573020 5.461349 0.965499 1.543543 4.623781 4.329879 0.000000 3.226367 3.732358 3.650082 3.789332 5.724406 5.296564 0.965110 1.563702 5.551475 0.000000 3.906040 4.585350 3.380977 0.964793 4.075843 3.489355 2.759300 3.045798 4.514087 3.431099 0.000000 3.388331 4.066961 3.093921 1.560012 4.308001 3.747151 1.805185 2.213764 4.544497 2.450472 0.982162 0.000000 4.399085 4.335151 4.413626 4.750324 3.950689 3.355248 2.773480 3.224100 3.579103 3.389063 3.975017 3.445034 0.000000 3.661109 3.739158 3.758261 4.153644 4.097886 3.553645 1.796762 2.302959 3.790691 2.431248 3.408009 2.715459 0.982022 0.000000 4.188883 3.925335 4.221022 5.319352 3.576995 3.190251 3.182286 3.359520 3.004777 3.850104 4.457785 3.961841 0.965464 1.543795 0.000000 2.749503 3.192902 1.768794 3.520616 2.809278 2.997629 3.841147 3.335811 3.234833 4.667283 2.817472 3.079344 4.818251 4.349813 4.719459 0.000000 3.126158 3.320847 2.205089 3.943917 1.836125 2.147374 4.043317 3.608687 2.316720 4.954946 3.117191 3.384420 4.409555 4.128313 4.206082 0.980747 0.000000 2.997157 3.594926 2.136290 2.547679 3.103837 2.971644 3.352563 3.064967 3.589840 4.164767 1.858041 2.241538 4.484436 3.961738 4.582379 0.977875 1.540332 0.000000 5.092500 5.289518 4.551062 3.550422 2.768905 1.787390 3.907856 4.272023 3.147343 4.757944 2.824161 3.083475 2.801894 3.029505 3.161278 3.853780 3.333084 3.351125 0.000000 4.664752 5.029748 4.092681 2.578652 3.068723 2.187116 3.424200 3.798968 3.531665 4.254927 1.868696 2.258301 3.098691 3.013663 3.551532 3.343549 3.055343 2.659576 0.977275 0.000000 4.790727 4.904643 4.421861 3.852755 3.011981 2.117390 3.378837 3.807313 3.089820 4.192063 3.073684 3.014756 1.832366 2.179827 2.271036 4.114126 3.606564 3.654853 0.981157 1.535395 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:-2.5053,.446,-.9937;-2.2927,.5139,-1.9327;-1.9135,1.0972,-.5457;-.3769,-.2889,2.9962;1.5945,1.8473,-1.0415;1.9048,1.1125,-.4624;-1.3195,-1.7247,.1596;-1.8276,-1.0167,-.3055;1.3842,1.4217,-1.8822;-1.9367,-2.4524,.3044;-.1532,-.1155,2.0738;-.6266,-.7908,1.5403;1.0992,-2.0706,-1.1526;.2092,-1.9978,-.744;1.0387,-1.5618,-1.9709;-.7953,2.0717,.418;.0165,2.0803,-.1322;-.5995,1.4088,1.1097;2.2702,-.2539,.6303;1.5293,-.178,1.263;1.966,-.9506,.0101; 1.1767020 1.0732081 0.8693056 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= 2.11D-04 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 435 435 435 435 435 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.366188113347 -535.379902494227 -0.013714380880 -535.379966578122 -0.000064083895 -535.379979110391 -0.000012532269 -535.379985766595 -0.000006656204 -535.379985816118 -0.000000049523 -535.379985823598 -0.000000007480 -535.379985823914 -0.000000000316 -535.379985824 8 5.334587795074e+02 -2.045400287980e+03 5.865703798601e+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. PT510S Mon Apr 24 15:08:42 2023 -19.13152 -19.12997 -19.12377 -19.12350 -19.12147 -19.11376 -19.11355 -1.02858 -1.01620 -1.01336 -1.01276 -1.00396 -0.99683 -0.99005 -0.54853 -0.53500 -0.53089 -0.52837 -0.52549 -0.51953 -0.51863 -0.43578 -0.41715 -0.41011 -0.40542 -0.39633 -0.39183 -0.37621 -0.33321 -0.32711 -0.32572 -0.32240 -0.32100 -0.31543 -0.31296 0.00267 0.04326 0.05117 0.05517 0.08573 0.09277 0.10065 0.11182 0.11216 0.13650 0.14002 0.15270 0.15569 0.15977 0.16228 0.16415 0.17246 0.18752 0.19398 0.20335 0.20978 0.22196 0.22532 0.23075 0.23510 0.23646 0.24436 0.26411 0.26942 0.26998 0.27292 0.27555 0.28284 0.29021 0.29195 0.31262 0.36141 0.39472 0.40377 0.41499 0.45428 0.46563 0.46640 0.48937 0.49767 0.50490 0.51385 0.52828 0.53501 0.55508 0.56128 0.57043 0.57289 0.58203 0.58872 0.60686 0.61003 0.61756 0.65068 0.66485 0.67242 0.68654 0.69183 0.70253 0.71556 0.73771 0.74766 0.75461 0.78024 0.78995 0.81067 0.82252 0.83655 0.84663 0.86036 0.86783 0.86860 0.87836 0.89186 0.89833 0.91002 0.91984 0.92267 0.93067 0.94174 0.94734 0.96165 0.97391 0.97860 0.99775 1.00072 1.01064 1.01504 1.02412 1.03184 1.04126 1.05572 1.07027 1.07709 1.08298 1.09169 1.09390 1.10123 1.11626 1.13061 1.14831 1.15829 1.17843 1.19813 1.21162 1.21843 1.22390 1.22909 1.25027 1.26084 1.29220 1.29798 1.31870 1.33376 1.34309 1.35673 1.36173 1.37608 1.38809 1.40681 1.42133 1.44578 1.47542 1.49975 1.50453 1.51527 1.51945 1.53058 1.54531 1.56023 1.56967 1.57891 1.59819 1.64706 1.65944 1.67659 1.70165 1.73904 1.74776 1.79042 1.81826 1.86978 1.88072 1.91884 1.99984 2.02583 2.06841 2.11182 2.16840 2.18777 2.21898 2.22287 2.25240 2.29124 2.32024 2.33493 2.69864 2.70145 2.71109 2.72210 2.73588 2.74746 2.75750 2.78050 2.82766 2.84987 2.86059 2.87021 2.95119 3.00851 3.07299 3.08880 3.11442 3.13668 3.15504 3.18995 3.19442 3.21937 3.22999 3.25356 3.26008 3.26928 3.30188 3.31851 3.33827 3.34683 3.36675 3.39341 3.40606 3.41766 3.43840 3.44785 3.44864 3.45336 3.46935 3.47468 3.48924 3.49936 3.51562 3.53268 3.54010 3.56181 3.57327 3.60812 3.62407 3.78668 3.82171 3.84037 3.84683 3.86145 3.95643 3.97122 4.01069 4.03454 4.04807 4.06187 4.07575 4.11430 4.12465 4.14385 4.15091 4.16788 4.19149 4.19896 4.21653 4.23260 4.31774 4.32919 4.34374 4.35400 4.37014 4.38019 4.42149 4.63720 4.64673 4.65624 4.66119 4.66609 4.74324 4.77415 4.82799 4.84636 4.85836 4.86389 4.88264 4.89002 4.89866 5.01040 5.01502 5.02020 5.02351 5.05090 5.14563 5.15873 5.16963 5.18665 5.19383 5.19926 5.20964 5.25061 5.26237 5.27462 5.28307 5.29053 5.29945 5.30708 5.31691 5.32928 5.34708 5.36472 5.37299 5.38737 5.39135 5.39679 5.40666 5.41660 5.43150 5.45172 5.45449 5.45813 5.52381 5.54228 5.57536 5.58584 5.59390 5.59726 5.60257 5.60678 5.61218 5.63756 5.65885 5.68080 5.70772 5.71726 5.74049 5.76154 5.77719 5.80749 5.83832 5.85054 5.89876 5.91925 5.93839 6.93282 6.94562 6.96623 6.97388 6.98909 6.99428 7.00903 7.01570 7.02577 7.04563 7.07601 7.08575 7.10319 7.16572 14.36005 14.36411 14.36817 14.37388 14.37715 14.38386 14.38577 14.39098 14.39654 14.40073 14.40369 14.41278 14.43415 14.44041 14.45552 14.46250 14.46708 14.47121 14.48208 14.48434 14.50926 14.66496 14.67641 14.67832 14.68061 14.69038 14.69514 14.70127 15.05330 15.06057 15.06933 15.07148 15.07643 15.08553 15.09031 50.01242 50.01520 50.02454 50.02828 50.06622 50.07086 50.08948 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 -0.793444 0.286031 0.493125 0.319703 -0.759705 0.468146 -0.768532 0.485188 0.281035 0.306120 -0.710359 0.416973 -0.755041 0.473284 0.282935 -0.844293 0.440582 0.393953 -0.820291 0.381148 0.423442 -0.00000 -4.5139 -4.7228 -1.6568 6.7398 -63.9260 -61.0048 -28.4837 9.0929 -3.1988 -4.8981 -12.7878 -9.8666 22.6544 9.0929 -3.1988 -4.8981 -22.5313 -36.3497 1.7740 -29.2046 -22.9808 -5.4486 -11.7296 -2.6978 9.1970 8.1930 -936.3287 -767.5497 -218.3680 45.4493 -33.4765 69.2214 -38.7907 -16.5272 -22.8055 -254.0773 -177.9107 -184.3331 3.6047 21.5735 2.3740 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF59 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3799858 RMSD=8.507e-09 Dipole=-1.0210724,0.0862431,-2.4456391 Quadrupole=14.4199948,-14.032948,-0.3870468,5.3116098,-6.1784546,-3.1101683 PG=C01 [X(H14O7)] 0 -0.8391823263 -2.1527305443 -1.4325466887 0 -1.7443006454 -2.1993042505 -1.1005919687 0 -0.2664530681 -2.1709300952 -0.6284020061 0 2.9319208594 0.3865607161 -0.8668965231 0 -0.5837046355 -0.4633315293 2.5493430391 0 -0.1626401372 0.3664385756 2.2241627124 0 -0.1400749741 0.3954612264 -2.1153569903 0 -0.4558820213 -0.5293036656 -1.9711382046 0 -1.4938881992 -0.4147509696 2.230917308 0 -0.1476657595 0.5401358767 -3.0695310645 0 2.0644140489 0.2723966256 -0.4604196824 0 1.4036826435 0.3744253534 -1.1799094697 0 -1.4829397451 2.062733856 -0.3520903831 0 -1.0725269705 1.4782597966 -1.0261218603 0 -2.1824625402 1.5292806729 0.0456728787 0 0.8791273442 -2.0006804906 0.7084950016 0 0.3460131062 -1.5485996643 1.3964458647 0 1.4243112734 -1.2830290608 0.3290341225 0 0.634781033 1.7713579665 1.4592544611 0 1.2660391059 1.3165811352 0.8678504711 0 -0.1144605571 1.9886274034 0.8641905915