Gaussian 16 GINC-FRESNEDILLAS LAMSABHI Optimization 7H2O-solo/ CONF100 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:-1.2536,1.9248,-.4611;-.3989,1.8644,.0344;-1.9224,2.0305,.2235;1.9391,1.15,-2.121;-2.193,-.9573,1.6077;-2.1047,-.9458,.6359;-1.5492,-.6505,-1.0872;-2.1337,-.7627,-1.8435;-2.4243,-.0492,1.8276;-1.4589,.3271,-.9478;2.4343,.6868,-1.4386;1.9734,-.1733,-1.3492;.9951,-1.5918,-.9515;.0666,-1.3098,-1.1038;1.113,-2.398,-1.4629;.603,-.922,1.8879;.8448,-1.3311,1.0434;-.3742,-.945,1.882;1.0842,1.6278,.8331;1.6368,1.3751,.0667;.9145,.7761,1.2858; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071413/Gau-23584.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071413/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF1 #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/ CONF100 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 4 5 5 5 6 7 7 7 11 11 12 13 13 16 16 16 19 19 2 3 10 19 11 6 9 18 7 8 10 14 12 20 13 14 15 17 18 21 20 21 0.9898 0.9628 1.6828 1.701 0.9619 0.9759 0.9625 1.8394 1.8343 0.9623 0.9917 1.7452 0.9799 1.8373 1.7684 0.9823 0.962 0.969 0.9775 1.8284 0.9781 0.9793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 5 6 6 6 8 8 10 4 4 12 12 12 14 17 17 18 2 2 20 1 1 1 5 5 5 6 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 10 10 9 18 18 7 8 10 14 10 14 14 12 20 20 14 15 15 18 21 21 20 21 21 104.5116 101.0818 103.0089 103.7782 93.3775 101.3776 164.7409 122.382 93.1064 103.2079 106.2969 120.7203 106.823 104.1968 100.2163 92.8571 104.9382 119.0112 105.9043 103.5419 93.5878 100.9633 99.2406 100.7794 103.6172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 11 7 5 11 16 1 1 11 7 5 11 16 2 10 12 14 18 20 21 2 10 12 14 18 20 21 19 7 13 13 16 19 19 19 7 13 13 16 19 19 4 4 1 4 1 7 3 4 4 1 4 1 7 3 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 177.3594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.5912 172.0963 178.321 174.158 169.9159 178.9108 184.2897 170.9051 186.1397 168.9015 186.097 178.1381 188.74 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 2 3 3 3 3 3 10 10 9 18 6 6 9 9 5 5 5 6 6 8 8 10 10 4 4 20 20 4 4 12 12 17 17 18 18 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 16 16 16 16 7 7 7 7 7 7 19 19 19 19 6 6 16 16 16 16 7 7 7 13 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 6 8 14 6 8 14 20 21 20 21 7 7 17 21 17 21 8 10 14 12 15 12 15 12 15 14 15 14 15 2 21 2 21 2 20 2 20 77.5043 -158.2311 -25.697 -29.3435 94.921 -132.5448 170.4948 65.0778 64.428 -40.989 68.3741 -34.2142 -26.1128 68.9212 -130.3072 -35.2732 -160.5434 -49.0007 59.0858 -119.155 111.4603 98.8057 -30.579 -23.1703 -152.5551 -32.4463 86.5908 67.1868 -173.776 28.5519 130.3755 -75.7886 26.035 82.1447 -18.7667 -21.8094 -122.7208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 394.8971386746 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.51D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 39 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00107 0.00202 0.00287 0.00373 0.00505 0.00726 0.00869 0.01023 0.01086 0.01399 0.01455 0.01558 0.01788 0.02076 0.02242 0.02498 0.02897 0.03842 0.04597 0.04695 0.05179 0.05234 0.05405 0.05816 0.06127 0.06454 0.06744 0.06968 0.07055 0.07223 0.07815 0.08188 0.08592 0.08691 0.08960 0.09356 0.10456 0.10844 0.11588 0.13124 0.14423 0.18149 0.46568 0.47178 0.48086 0.49995 0.50310 0.50927 0.51295 0.52137 0.53547 0.54909 0.54976 0.55057 0.55076 0.61584 -4.16431568e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 1.86860 1.82445 3.28196 3.31216 1.82377 1.85263 1.82458 3.50730 3.44433 1.82379 1.86956 3.35422 1.85560 3.49003 3.38937 1.85974 1.82343 1.84575 1.85098 3.47843 1.85239 1.85533 1.83439 1.77407 1.86689 1.82450 1.63432 1.86441 2.91985 2.14074 1.65908 1.73961 1.85928 2.11386 1.89134 1.83553 1.92529 1.63708 1.88767 2.13544 1.85522 1.80586 1.61788 1.78776 1.75046 1.77068 1.80358 3.06106 3.13384 3.03762 3.08516 3.02326 2.97565 3.11726 3.20560 2.96135 3.29855 2.91351 3.28127 3.02454 3.32672 1.28003 -2.80816 -0.46574 -0.61397 1.58102 -2.35974 3.09440 1.25409 1.15649 -0.68381 1.42557 -0.46682 -0.46875 1.17317 -2.30685 -0.66493 -2.95403 -0.97612 0.93731 -2.08616 1.81479 1.77107 -0.61117 -0.38996 -2.77220 -0.80699 1.39677 1.12251 -2.95691 0.62378 2.41545 -1.23096 0.56071 1.39846 -0.37887 -0.41050 -2.18783 -0.00004 -0.00002 0.00001 -0.00004 -0.00004 -0.00004 -0.00003 0.00002 -0.00003 -0.00002 -0.00003 -0.00001 -0.00006 -0.00001 0.00000 -0.00005 -0.00003 -0.00014 -0.00002 -0.00001 -0.00004 -0.00004 -0.00001 0.00005 -0.00003 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00004 0.00000 0.00005 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00003 0.00001 0.00000 -0.00003 -0.00002 -0.00002 0.00000 -0.00000 -0.00004 -0.00002 0.00002 -0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 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 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00004 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00004 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00002 -0.00000 -0.00000 -0.00013 -0.00012 0.00003 0.00002 0.00003 0.00002 0.00009 0.00009 0.00010 0.00001 0.00001 0.00003 0.00003 0.00001 0.00000 -0.00005 -0.00006 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 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 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00004 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00004 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00002 -0.00000 -0.00000 -0.00013 -0.00012 0.00003 0.00002 0.00003 0.00002 0.00009 0.00009 0.00010 0.00001 0.00001 0.00003 0.00003 0.00001 0.00000 -0.00005 -0.00006 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 1.86860 1.82445 3.28198 3.31217 1.82377 1.85263 1.82458 3.50730 3.44432 1.82379 1.86955 3.35421 1.85560 3.49003 3.38936 1.85974 1.82343 1.84575 1.85098 3.47845 1.85239 1.85533 1.83439 1.77407 1.86687 1.82451 1.63433 1.86440 2.91986 2.14073 1.65907 1.73960 1.85929 2.11387 1.89135 1.83553 1.92533 1.63707 1.88768 2.13544 1.85521 1.80586 1.61787 1.78777 1.75046 1.77068 1.80358 3.06106 3.13383 3.03762 3.08517 3.02322 2.97565 3.11726 3.20560 2.96134 3.29853 2.91351 3.28127 3.02452 3.32671 1.28002 -2.80818 -0.46574 -0.61397 1.58101 -2.35973 3.09438 1.25407 1.15649 -0.68382 1.42544 -0.46694 -0.46872 1.17319 -2.30682 -0.66491 -2.95394 -0.97603 0.93741 -2.08614 1.81480 1.77110 -0.61114 -0.38995 -2.77220 -0.80705 1.39671 1.12250 -2.95693 0.62378 2.41546 -1.23096 0.56072 1.39846 -0.37888 -0.41051 -2.18784 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000025 0.000076 0.000019 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.888441e-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 2 4 5 5 5 6 7 7 7 11 11 12 13 13 16 16 16 19 19 2 3 10 19 11 6 9 18 7 8 10 14 12 20 13 14 15 17 18 21 20 21 0.9888 0.9655 1.7367 1.7527 0.9651 0.9804 0.9655 1.856 1.8227 0.9651 0.9893 1.775 0.9819 1.8468 1.7936 0.9841 0.9649 0.9767 0.9795 1.8407 0.9802 0.9818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 2 2 3 6 6 9 5 6 6 6 8 8 10 4 4 12 12 12 14 17 17 18 2 2 20 1 1 1 5 5 5 6 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 10 10 9 18 18 7 8 10 14 10 14 14 12 20 20 14 15 15 18 21 21 20 21 21 105.1031 101.6469 106.9648 104.5364 93.6394 106.8226 167.2953 122.6552 95.0582 99.6723 106.529 121.1155 108.366 105.168 110.311 93.7976 108.1556 122.3515 106.2961 103.4683 92.6977 102.4309 100.2941 101.4524 103.3375 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 1 11 7 5 11 16 1 1 11 7 5 11 2 10 12 14 18 20 21 2 10 12 14 18 20 19 7 13 13 16 19 19 19 7 13 13 16 19 4 4 1 4 1 7 3 4 4 1 4 1 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 175.3858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.5557 174.043 176.7669 173.2203 170.492 178.6057 183.6676 169.6727 188.9928 166.932 188.0028 173.2933 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 2 2 2 3 3 3 3 3 10 10 9 18 6 6 9 9 5 5 5 6 6 8 8 10 10 4 4 20 20 4 4 12 12 17 17 18 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 16 16 16 7 7 7 7 7 7 19 19 19 19 6 6 16 16 16 16 7 7 7 13 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 6 8 14 6 8 14 20 21 20 21 7 7 17 21 17 21 8 10 14 12 15 12 15 12 15 14 15 14 15 2 21 2 21 2 20 2 73.3403 -160.8959 -26.685 -35.178 90.5858 -135.2033 177.2959 71.8539 66.2623 -39.1797 81.6792 -26.7466 -26.8573 67.2177 -132.1727 -38.0977 -169.2534 -55.9275 53.7037 -119.5279 103.9796 101.4751 -35.0175 -22.3429 -158.8354 -46.2373 80.029 64.3153 -169.4185 35.7398 138.3952 -70.5289 32.1265 80.1259 -21.7077 -23.5198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0191666363 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:-1.2536,1.9248,-.4611;-.3989,1.8644,.0344;-1.9224,2.0305,.2235;1.9392,1.15,-2.121;-2.193,-.9573,1.6077;-2.1047,-.9458,.6359;-1.5492,-.6505,-1.0872;-2.1337,-.7627,-1.8435;-2.4243,-.0492,1.8276;-1.4589,.3271,-.9478;2.4343,.6868,-1.4386;1.9734,-.1733,-1.3492;.9951,-1.5918,-.9515;.0666,-1.3098,-1.1038;1.113,-2.398,-1.4629;.603,-.922,1.8879;.8447,-1.3311,1.0434;-.3742,-.945,1.882;1.0842,1.6277,.8331;1.6368,1.3751,.0667;.9145,.7761,1.2858; 0.000000 0.989848 0.000000 0.962809 1.544156 0.000000 3.681003 3.259247 4.602550 0.000000 3.669986 3.695443 3.303919 5.951365 0.000000 3.188733 3.341997 3.010208 5.324043 0.975886 0.000000 2.666853 2.984402 3.007520 4.059489 2.787688 1.834350 0.000000 3.147735 3.665765 3.481198 4.508121 3.457194 2.486312 0.962337 0.000000 3.241212 3.313629 2.673991 6.005811 0.962520 1.525194 3.102220 3.751082 0.000000 1.682784 2.109951 2.118533 3.687878 2.952846 2.132005 0.991691 1.563698 2.962553 0.000000 4.011162 3.403478 4.852729 0.961946 5.778888 5.250874 4.216714 4.809515 5.900566 3.940516 0.000000 3.950273 3.419695 4.744154 1.532267 5.168859 4.600901 3.564466 4.178503 5.426571 3.491770 0.979876 0.000000 4.202876 3.854970 4.797224 3.126656 4.137246 3.542079 2.716281 3.357470 4.668629 3.115239 2.738680 1.768410 0.000000 3.552304 3.404084 4.107923 3.254453 3.547172 2.805993 1.745231 2.384924 4.048085 2.243007 3.115188 2.233312 0.982274 0.000000 5.029098 4.764067 5.627531 3.701887 4.736476 4.107013 3.206597 3.655163 5.371890 3.782408 3.355987 2.388053 0.961992 1.551829 0.000000 4.131528 3.493362 4.226723 4.706359 2.810292 2.983278 3.682035 4.630162 3.151255 3.722024 4.124058 3.594075 2.943598 3.064027 3.696830 0.000000 4.155464 3.574374 4.430514 4.167393 3.112273 3.002301 3.276277 4.186709 3.597930 3.467242 3.572025 2.887752 2.017542 2.283952 2.737149 0.968973 0.000000 3.807812 3.362625 3.741793 5.075898 1.839417 2.132444 3.206804 4.124098 2.237954 3.286764 4.645141 4.067860 3.212831 3.040089 3.938430 0.977543 1.529082 0.000000 2.688598 1.700983 3.094050 3.112280 4.245255 4.102524 3.976580 4.820051 4.013810 3.366119 2.805223 2.965965 3.682149 3.662781 4.634587 2.800942 2.975946 3.137850 0.000000 2.989194 2.093885 3.622396 2.219930 4.741538 4.439499 3.947843 4.736578 4.649973 3.422122 1.837334 2.124955 3.201681 3.323231 4.104927 3.108420 2.984105 3.566861 0.978103 0.000000 3.011972 2.115502 3.278706 3.577113 3.572830 3.535942 3.706278 4.631585 3.481772 3.289952 3.120913 2.994240 3.258644 3.283234 4.203513 1.828440 2.122225 2.231284 0.979255 1.538384 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:-.4173,2.215,-.5895;.0985,1.8831,.1874;-1.2707,2.4678,-.2223;2.8982,.6554,-.9427;-2.806,-.3924,.3926;-2.3062,-.3499,-.4446;-1.0084,-.1262,-1.7215;-1.2166,-.0216,-2.6552;-2.8893,.5294,.6568;-.7606,.7746,-1.389;2.9257,.0306,-.2118;2.2838,-.6648,-.4659;.9273,-1.7639,-.7471;.2509,-1.219,-1.2059;1.0617,-2.5387,-1.3011;-.4844,-1.177,1.7683;-.0049,-1.5881,1.0335;-1.3381,-.9184,1.3684;.9889,1.1848,1.4574;1.7421,.8295,.9444;.4456,.3926,1.648; 1.3697430 0.9680071 0.9153726 -19.12860 -19.12746 -19.12509 -19.12284 -19.12163 -19.11634 -19.11324 -1.03107 -1.01932 -1.01645 -1.01482 -1.00653 -0.99973 -0.99237 -0.54773 -0.53756 -0.53133 -0.52927 -0.52826 -0.52252 -0.52117 -0.43254 -0.42278 -0.41159 -0.40330 -0.39730 -0.39518 -0.37867 -0.33115 -0.32484 -0.32446 -0.32277 -0.32170 -0.31774 -0.31305 0.00510 0.04157 0.05513 0.06146 0.08686 0.08765 0.10921 0.11251 0.11522 0.14092 0.14566 0.15088 0.15348 0.16272 0.16718 0.17598 0.17855 0.19422 0.19939 0.20769 0.21569 0.22221 0.22767 0.22870 0.24035 0.24610 0.25039 0.26408 0.27068 0.27590 0.27744 0.28344 0.28661 0.29267 0.30466 0.34376 0.37723 0.42049 0.45738 0.47060 0.47455 0.48230 0.51115 0.51770 0.53201 0.54584 0.55712 0.55941 0.57267 0.59677 0.60651 0.63085 0.63503 0.64678 0.65941 0.66700 0.89958 0.92541 0.94744 0.96196 0.97626 0.98284 0.99836 1.01639 1.02307 1.03435 1.03661 1.04963 1.06379 1.07307 1.07833 1.08792 1.09407 1.09844 1.10347 1.11405 1.14364 1.21271 1.22227 1.25251 1.26801 1.27399 1.29423 1.30321 1.33462 1.35281 1.35962 1.39015 1.39845 1.41081 1.42599 1.43896 1.44964 1.48020 1.48841 1.50217 1.53108 1.54214 1.56894 1.58516 1.60329 1.60720 1.64609 1.65572 1.69385 1.70913 1.72108 1.75382 1.76583 1.77726 1.81376 1.84909 2.02046 2.03361 2.03476 2.05152 2.07446 2.19862 2.28014 2.30051 2.32528 2.33296 2.35259 2.37745 2.41929 2.48164 2.54876 2.56765 2.60924 2.62231 2.65359 2.67191 2.68338 2.72508 2.73552 2.75509 2.76773 2.77280 2.83862 2.84464 3.06909 3.08131 3.08639 3.09487 3.10490 3.12438 3.12649 3.14258 3.14863 3.15485 3.17465 3.18550 3.18922 3.20211 3.30245 3.32889 3.33047 3.34085 3.34778 3.35405 3.35962 3.66946 3.68990 3.71469 3.72667 3.73029 3.76428 3.77683 3.89436 3.90170 3.91918 3.93178 3.93929 3.94818 3.95365 4.99947 5.01855 5.02615 5.03595 5.04406 5.04834 5.06366 5.35770 5.37153 5.39537 5.41989 5.46273 5.49010 5.49570 5.65259 5.66300 5.67041 5.68181 5.69014 5.73401 5.76064 49.88327 49.88937 49.91303 49.91663 49.93409 49.94152 49.98222 1-A. -2.9331 0.4587 -8.1900 8.7114 -57.3595 -48.1406 -47.9348 -11.7422 -3.5481 6.7831 -6.2145 3.0044 3.2102 -11.7422 -3.5481 6.7831 -18.1547 -27.1564 -60.3912 -2.3698 32.3959 -20.4106 -8.2182 -4.2615 -18.0764 -9.3694 -1089.0221 -487.0777 -408.1315 -49.8391 -27.3259 -61.0533 58.9624 16.8330 23.7522 -195.2700 -189.6563 -172.2549 1.2059 -18.8496 -23.6807 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:-1.3018,1.9909,-.4699;-.4566,1.9227,.0388;-1.9771,2.1921,.19;2.2492,1.0833,-2.1946;-2.1512,-1.065,1.6161;-2.0868,-.9821,.6414;-1.6231,-.6348,-1.0867;-2.2281,-.7723,-1.826;-2.5099,-.2175,1.9082;-1.5488,.3438,-.9621;2.5153,.6586,-1.3698;1.9891,-.1693,-1.3258;.9492,-1.5774,-.9349;.0132,-1.3227,-1.1005;1.0721,-2.4406,-1.3482;.6634,-.929,1.8179;.8708,-1.2853,.9325;-.3135,-.9841,1.863;1.0859,1.6714,.8323;1.6429,1.4343,.0613;.9376,.8093,1.2782; 0.000000 0.988822 0.000000 0.965458 1.551569 0.000000 4.050649 3.607520 4.977722 0.000000 3.796300 3.779629 3.559815 6.204877 0.000000 3.269630 3.385018 3.207989 5.577594 0.980371 0.000000 2.716296 3.027901 3.121959 4.378800 2.787380 1.822661 0.000000 3.214419 3.725386 3.593694 4.860633 3.455365 2.480291 0.965107 0.000000 3.462977 3.505826 3.006943 6.416717 0.965526 1.539005 3.151230 3.785641 0.000000 1.736740 2.165046 2.219656 4.060859 2.999165 2.149146 0.989327 1.566360 3.078551 0.000000 4.141867 3.523431 4.996663 0.965095 5.801979 5.283552 4.345008 4.975488 6.063482 4.096583 0.000000 4.028550 3.495747 4.858490 1.546459 5.157468 4.598184 3.649900 4.289391 5.540973 3.593366 0.981943 0.000000 4.244537 3.895495 4.902808 3.218111 4.047568 3.472180 2.743741 3.396695 4.679531 3.151457 2.764308 1.793576 0.000000 3.620305 3.471441 4.240264 3.462047 3.482943 2.749496 1.774975 2.419183 4.079154 2.288210 3.202909 2.299010 0.984133 0.000000 5.103444 4.826894 5.755459 3.810501 4.590130 4.007984 3.254707 3.728643 5.327028 3.843301 3.418801 2.449522 0.964915 1.559647 0.000000 4.197869 3.542813 4.400362 4.760700 2.825115 2.991725 3.708304 4.654380 3.253373 3.773896 4.013925 3.495353 2.842539 3.015782 3.532191 0.000000 4.173774 3.584917 4.555612 4.157995 3.106157 2.987221 3.274057 4.180312 3.677134 3.478153 3.432751 2.756060 1.891673 2.206756 2.564502 0.976730 0.000000 3.907753 3.434791 3.956612 5.225514 1.855985 2.153324 3.246236 4.161626 2.326836 3.357192 4.599123 4.016771 3.126426 3.000605 3.788534 0.979496 1.535923 0.000000 2.738382 1.752720 3.172637 3.295578 4.310549 4.140428 4.042198 4.901039 4.201815 3.453044 2.813912 2.976748 3.700783 3.721614 4.654324 2.812785 2.966174 3.173719 0.000000 3.043522 2.155680 3.700713 2.362122 4.801982 4.481717 4.033039 4.838923 4.835830 3.524628 1.846843 2.148316 3.247088 3.406811 4.162568 3.103250 2.958256 3.594790 0.980245 0.000000 3.076809 2.172395 3.404626 3.722274 3.628762 3.572316 3.772953 4.707304 3.651936 3.378970 3.086053 2.973879 3.254850 3.325340 4.180648 1.840707 2.124016 2.263588 0.981797 1.539101 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:-.4469,2.3242,-.47;.0906,1.9444,.268;-1.2485,2.6606,-.0501;3.1361,.5242,-1.0443;-2.7794,-.5019,.5223;-2.3269,-.3474,-.3335;-1.1635,.0062,-1.6913;-1.4517,.1392,-2.6027;-2.9942,.3821,.8459;-.8963,.8948,-1.3481;2.9476,-.042,-.2857;2.253,-.6632,-.5952;.8215,-1.7056,-.8803;.1191,-1.1551,-1.2951;.8696,-2.5184,-1.398;-.324,-1.2759,1.6855;.1093,-1.5899,.8684;-1.2224,-1.0262,1.3858;1.0912,1.1449,1.4645;1.8212,.8226,.8952;.569,.3332,1.6444; 1.3415004 0.9594022 0.8898261 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.68D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 -1.15398179e+00 1.80458249e-01 -3.22217897e+00 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 -0.000152861 0.001178646 -0.002041167 0.001123482 0.000250233 0.000716832 -0.002533150 0.001056259 0.001664602 -0.000760930 0.002113279 -0.003035637 0.000339318 -0.002075391 0.002353998 0.000786184 -0.000575766 -0.003833484 0.000571987 -0.001266869 0.001387879 -0.001610530 -0.000658038 -0.002192450 -0.001560520 0.002964194 0.001578178 -0.000266284 0.000458056 -0.000331093 0.002366113 0.001392461 0.001599078 -0.001272937 -0.002865669 0.000705586 0.002274915 0.000846830 0.002785150 -0.002469634 0.000381905 -0.000092696 0.000587864 -0.002558667 -0.001271518 0.001559336 0.001228028 0.002421220 0.001467408 -0.001598937 -0.004085489 -0.002521870 -0.000545917 0.000364763 0.000259706 0.002397766 0.001271012 0.001768990 -0.000173798 -0.001602580 0.000043414 -0.001948604 0.001637816 0.004085489 0.001735972 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.360795995879 -535.360828810373 -0.000032814494 -535.360828791545 0.000000018828 -535.360829231370 -0.000000439824 -535.360829238565 -0.000000007195 -535.360829239042 -0.000000000477 -535.360829239174 -0.000000000132 -535.360829239 7 5.335097064256e+02 -2.048689999328e+03 5.882239960181e+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) PT8353.600S Mon Apr 24 14:55:54 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 -0.733811 0.434535 0.305207 0.308536 -0.663398 0.371496 -0.761796 0.342266 0.297571 0.427932 -0.718504 0.414764 -0.748856 0.408460 0.346593 -0.729541 0.332533 0.386971 -0.797268 0.386015 0.390295 -0.00000 -19.13124 -19.13054 -19.12430 -19.12371 -19.12277 -19.11334 -19.11266 -1.02965 -1.01859 -1.01404 -1.01205 -1.00572 -0.99866 -0.99013 -0.54825 -0.53877 -0.53159 -0.53029 -0.52804 -0.51969 -0.51772 -0.43192 -0.42295 -0.40960 -0.40253 -0.39483 -0.39332 -0.37616 -0.33251 -0.32603 -0.32453 -0.32257 -0.32199 -0.31632 -0.31145 0.00535 0.04159 0.05469 0.06125 0.08332 0.08717 0.10932 0.11339 0.11600 0.13848 0.14503 0.14881 0.15343 0.15947 0.16600 0.17368 0.17867 0.18807 0.20091 0.20589 0.20917 0.22017 0.22734 0.23165 0.24050 0.24485 0.25350 0.26079 0.26988 0.27607 0.27702 0.28062 0.28327 0.28659 0.29769 0.33514 0.37042 0.41684 0.45603 0.46079 0.46522 0.47065 0.49304 0.51316 0.53050 0.54016 0.55274 0.56086 0.58383 0.59352 0.60960 0.62580 0.63284 0.64457 0.64826 0.65932 0.90692 0.93391 0.95498 0.96659 0.97624 0.98652 1.00425 1.01825 1.02622 1.03620 1.04168 1.05032 1.06291 1.06639 1.07651 1.08490 1.09338 1.09486 1.10098 1.10209 1.12945 1.21831 1.22825 1.25926 1.26475 1.26590 1.28898 1.29931 1.32082 1.34120 1.35064 1.38407 1.38544 1.39875 1.41416 1.42878 1.43392 1.46868 1.49368 1.49523 1.53123 1.54064 1.57191 1.58968 1.60154 1.62290 1.64363 1.64765 1.69045 1.69815 1.72756 1.75450 1.76494 1.77555 1.81236 1.84602 2.01766 2.02842 2.03874 2.04333 2.06090 2.23641 2.25977 2.29490 2.31080 2.32230 2.33040 2.34998 2.40222 2.45581 2.54098 2.55924 2.57614 2.59349 2.61949 2.66814 2.67345 2.71350 2.72082 2.75029 2.76406 2.77204 2.81431 2.82686 3.06887 3.07900 3.08016 3.08513 3.10597 3.11918 3.12375 3.13670 3.14028 3.14681 3.16778 3.18141 3.18451 3.19329 3.29662 3.31082 3.31526 3.33081 3.34201 3.35699 3.36420 3.67796 3.68686 3.71687 3.71924 3.72280 3.74805 3.76385 3.89027 3.89980 3.91392 3.92102 3.93267 3.93632 3.94396 4.99801 5.00967 5.02065 5.03123 5.03746 5.04812 5.05487 5.34437 5.36638 5.39330 5.40871 5.45473 5.47662 5.48668 5.64332 5.65048 5.65751 5.67703 5.68250 5.72670 5.74300 49.87648 49.87948 49.90695 49.90957 49.93411 49.93677 49.96907 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 -0.722489 0.413346 0.308206 0.312601 -0.674741 0.373756 -0.746793 0.346320 0.300333 0.415402 -0.719738 0.403194 -0.738163 0.403230 0.349918 -0.746429 0.346502 0.387799 -0.777258 0.383926 0.381079 -0.00000 -1.32722254e+00 3.54618665e-01 -3.27303126e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3735 0.9014 -8.3192 9.0223 -52.9526 -48.3000 -46.8337 -11.4637 -4.9175 7.7893 -3.5905 1.0621 2.5285 -11.4637 -4.9175 7.7893 -15.1853 -22.9610 -58.4811 -5.2179 37.3787 -24.2438 -12.5678 -2.0066 -19.3929 -10.5610 -1017.6785 -500.1808 -400.3973 -42.6277 -46.6526 -65.2573 69.7923 11.6631 20.3028 -211.3741 -177.9886 -173.4908 -0.3868 -18.0451 -23.3218 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3608292 4.89E-9 5.111E-5 -0.4822938,-1.5940722,2.0763661,-6.6915407,-3.1271993,8.1907225 C01 [X(H14O7)] -2.3934979 -0.6842664 -2.5304061 0.000067855 0.000017165 0.000017099 -0.000016506 0.000053677 0.000045790 0.000022050 -0.000038074 0.000009634 -0.000000355 -0.000039270 0.000031596 0.000036694 -0.000055835 -0.000035756 -0.000106606 0.000142020 0.000002964 0.000054240 -0.000040224 -0.000009953 0.000008641 0.000021120 0.000014136 -0.000001404 -0.000035992 -0.000024424 -0.000048706 -0.000026347 0.000020872 -0.000045372 -0.000004279 0.000060130 0.000044694 0.000039783 -0.000084380 -0.000056186 0.000004794 0.000020056 0.000041129 -0.000012220 -0.000019626 -0.000011137 0.000041306 -0.000021653 -0.000007474 -0.000061085 -0.000168671 -0.000026579 0.000041900 0.000114492 0.000032585 -0.000013659 0.000008997 -0.000061888 -0.000094281 -0.000074839 0.000045380 0.000032868 0.000061859 0.000028945 0.000026630 0.000031676 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:-1.3018,1.9909,-.4699;-.4566,1.9227,.0388;-1.9771,2.1921,.19;2.2492,1.0833,-2.1946;-2.1512,-1.065,1.6161;-2.0868,-.9821,.6414;-1.6231,-.6348,-1.0867;-2.2281,-.7723,-1.826;-2.5099,-.2175,1.9082;-1.5488,.3438,-.9621;2.5153,.6586,-1.3698;1.9891,-.1693,-1.3258;.9492,-1.5774,-.9349;.0132,-1.3227,-1.1005;1.0721,-2.4406,-1.3482;.6634,-.929,1.8179;.8708,-1.2853,.9325;-.3135,-.9841,1.863;1.0859,1.6714,.8323;1.6429,1.4343,.0613;.9376,.8093,1.2782; Gaussian 16 GINC-FRESNEDILLAS LAMSABHI Optimization 7H2O-solo/ CONF100 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:-1.3018,1.9909,-.4699;-.4566,1.9227,.0388;-1.9771,2.1921,.19;2.2492,1.0833,-2.1946;-2.1512,-1.065,1.6161;-2.0868,-.9821,.6414;-1.6231,-.6348,-1.0867;-2.2281,-.7723,-1.826;-2.5099,-.2175,1.9082;-1.5488,.3438,-.9621;2.5153,.6586,-1.3698;1.9891,-.1693,-1.3258;.9492,-1.5774,-.9349;.0132,-1.3227,-1.1005;1.0721,-2.4406,-1.3482;.6634,-.929,1.8179;.8708,-1.2853,.9325;-.3135,-.9841,1.863;1.0859,1.6714,.8323;1.6429,1.4343,.0613;.9376,.8093,1.2782; Optimization 7H2O-solo/ CONF100 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/CONF100/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 4 5 5 5 6 7 7 7 11 11 12 13 13 16 16 16 19 19 2 3 10 19 11 6 9 18 7 8 10 14 12 20 13 14 15 17 18 21 20 21 0.9888 0.9655 1.7367 1.7527 0.9651 0.9804 0.9655 1.856 1.8227 0.9651 0.9893 1.775 0.9819 1.8468 1.7936 0.9841 0.9649 0.9767 0.9795 1.8407 0.9802 0.9818 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 5 6 6 6 8 8 10 4 4 12 12 12 14 17 17 18 2 2 20 1 1 1 5 5 5 6 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 10 10 9 18 18 7 8 10 14 10 14 14 12 20 20 14 15 15 18 21 21 20 21 21 105.1031 101.6469 106.9648 104.5364 93.6394 106.8226 167.2953 122.6552 95.0582 99.6723 106.529 121.1155 108.366 105.168 110.311 93.7976 108.1556 122.3515 106.2961 103.4683 92.6977 102.4309 100.2941 101.4524 103.3375 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 11 7 5 11 16 1 1 11 7 5 11 16 2 10 12 14 18 20 21 2 10 12 14 18 20 21 19 7 13 13 16 19 19 19 7 13 13 16 19 19 4 4 1 4 1 7 3 4 4 1 4 1 7 3 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 175.3858 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.5557 174.043 176.7669 173.2203 170.492 178.6057 183.6676 169.6727 188.9928 166.932 188.0028 173.2933 190.607 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 2 3 3 3 3 3 10 10 9 18 6 6 9 9 5 5 5 6 6 8 8 10 10 4 4 20 20 4 4 12 12 17 17 18 18 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 16 16 16 16 7 7 7 7 7 7 19 19 19 19 6 6 16 16 16 16 7 7 7 13 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 6 8 14 6 8 14 20 21 20 21 7 7 17 21 17 21 8 10 14 12 15 12 15 12 15 14 15 14 15 2 21 2 21 2 20 2 20 73.3403 -160.8959 -26.685 -35.178 90.5858 -135.2033 177.2959 71.8539 66.2623 -39.1797 81.6792 -26.7466 -26.8573 67.2177 -132.1727 -38.0977 -169.2534 -55.9275 53.7037 -119.5279 103.9796 101.4751 -35.0175 -22.3429 -158.8354 -46.2373 80.029 64.3153 -169.4185 35.7398 138.3952 -70.5289 32.1265 80.1259 -21.7077 -23.5198 -125.3534 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00015 0.00056 0.00106 0.00122 0.00193 0.00217 0.00288 0.00394 0.00405 0.00456 0.00572 0.00619 0.00762 0.00832 0.00878 0.00914 0.01031 0.01064 0.01202 0.01208 0.01243 0.01329 0.01386 0.01456 0.01560 0.01614 0.01670 0.01705 0.01742 0.01908 0.01966 0.02057 0.02163 0.03252 0.03548 0.04912 0.05045 0.05379 0.06199 0.06452 0.07135 0.08085 0.12043 0.42010 0.42664 0.43691 0.44600 0.45684 0.46103 0.46347 0.46849 0.47439 0.52489 0.52547 0.52672 0.52733 0.52816 Angle between quadratic step and forces= 82.12 degrees. 1 2 3 0.00444389 0.00003847 0.00000003 0.00008730 0.00002361 0.00002361 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 1.86860 1.82445 3.28196 3.31216 1.82377 1.85263 1.82458 3.50730 3.44433 1.82379 1.86956 3.35422 1.85560 3.49003 3.38937 1.85974 1.82343 1.84575 1.85098 3.47843 1.85239 1.85533 1.83439 1.77407 1.86689 1.82450 1.63432 1.86441 2.91985 2.14074 1.65908 1.73961 1.85928 2.11386 1.89134 1.83553 1.92529 1.63708 1.88767 2.13544 1.85522 1.80586 1.61788 1.78776 1.75046 1.77068 1.80358 3.06106 3.13384 3.03762 3.08516 3.02326 2.97565 3.11726 3.20560 2.96135 3.29855 2.91351 3.28127 3.02454 3.32672 1.28003 -2.80816 -0.46574 -0.61397 1.58102 -2.35974 3.09440 1.25409 1.15649 -0.68381 1.42557 -0.46682 -0.46875 1.17317 -2.30685 -0.66493 -2.95403 -0.97612 0.93731 -2.08616 1.81479 1.77107 -0.61117 -0.38996 -2.77220 -0.80699 1.39677 1.12251 -2.95691 0.62378 2.41545 -1.23096 0.56071 1.39846 -0.37887 -0.41050 -2.18783 -0.00004 -0.00002 0.00001 -0.00004 -0.00004 -0.00004 -0.00003 0.00002 -0.00003 -0.00002 -0.00003 -0.00001 -0.00006 -0.00001 0.00000 -0.00005 -0.00003 -0.00014 -0.00002 -0.00001 -0.00004 -0.00004 -0.00001 0.00005 -0.00003 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00004 0.00000 0.00005 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00003 0.00001 0.00000 -0.00003 -0.00002 -0.00002 0.00000 -0.00000 -0.00004 -0.00002 0.00002 -0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00001 0.00131 -0.00275 -0.00007 0.00000 -0.00008 0.00092 -0.00136 -0.00002 -0.00005 -0.00054 -0.00014 -0.00099 0.00067 -0.00010 -0.00005 -0.00033 -0.00009 -0.00087 -0.00006 -0.00004 -0.00040 0.00117 -0.00618 0.00052 0.00186 0.00383 -0.00127 -0.00288 -0.00305 0.00636 -0.00020 -0.00013 -0.00098 -0.00024 0.00325 0.00246 0.00212 -0.00241 -0.00014 0.00040 0.00093 0.00174 0.00408 -0.00043 0.00019 0.00088 0.00116 -0.00100 0.00078 0.00182 -0.00189 -0.00175 0.00176 -0.00091 0.00271 -0.00138 -0.00033 -0.00012 0.00122 0.00694 0.00179 0.00141 0.00871 0.00356 0.00317 -0.00860 -0.00962 -0.00165 -0.00267 0.06088 0.05625 -0.00741 -0.00587 -0.00916 -0.00762 -0.05139 -0.05496 -0.05563 0.00271 0.00357 0.00003 0.00088 0.00104 0.00189 -0.00606 -0.00527 -0.00211 -0.00133 0.00482 0.00479 0.00391 0.00388 0.00189 -0.00202 0.00131 -0.00259 0.00012 0.00001 0.00131 -0.00274 -0.00007 -0.00002 -0.00008 0.00092 -0.00138 -0.00002 -0.00005 -0.00054 -0.00014 -0.00098 0.00067 -0.00010 -0.00005 -0.00033 -0.00009 -0.00087 -0.00005 -0.00003 -0.00041 0.00116 -0.00617 0.00050 0.00175 0.00385 -0.00142 -0.00286 -0.00309 0.00634 -0.00020 -0.00012 -0.00098 -0.00024 0.00326 0.00246 0.00211 -0.00240 -0.00014 0.00042 0.00090 0.00174 0.00407 -0.00043 0.00019 0.00088 0.00117 -0.00101 0.00078 0.00181 -0.00188 -0.00175 0.00177 -0.00093 0.00273 -0.00138 -0.00032 -0.00013 0.00125 0.00692 0.00178 0.00141 0.00870 0.00356 0.00319 -0.00860 -0.00962 -0.00166 -0.00268 0.06085 0.05624 -0.00745 -0.00594 -0.00916 -0.00765 -0.05139 -0.05496 -0.05565 0.00276 0.00360 0.00003 0.00088 0.00104 0.00188 -0.00606 -0.00527 -0.00210 -0.00132 0.00482 0.00479 0.00390 0.00388 0.00187 -0.00202 0.00129 -0.00260 1.86872 1.82446 3.28327 3.30942 1.82370 1.85261 1.82450 3.50822 3.44295 1.82377 1.86951 3.35368 1.85546 3.48905 3.39004 1.85964 1.82337 1.84542 1.85089 3.47756 1.85234 1.85529 1.83399 1.77524 1.86071 1.82501 1.63607 1.86825 2.91844 2.13788 1.65599 1.74595 1.85908 2.11374 1.89036 1.83528 1.92855 1.63954 1.88978 2.13304 1.85508 1.80628 1.61878 1.78949 1.75453 1.77024 1.80377 3.06194 3.13501 3.03661 3.08594 3.02507 2.97376 3.11550 3.20738 2.96041 3.30127 2.91213 3.28095 3.02441 3.32797 1.28695 -2.80638 -0.46433 -0.60528 1.58458 -2.35655 3.08579 1.24446 1.15484 -0.68649 1.48643 -0.41058 -0.47620 1.16723 -2.31600 -0.67258 -3.00542 -1.03108 0.88166 -2.08340 1.81839 1.77111 -0.61029 -0.38892 -2.77032 -0.81305 1.39150 1.12041 -2.95823 0.62860 2.42024 -1.22706 0.56459 1.40033 -0.38089 -0.40921 -2.19043 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000025 0.018349 0.004449 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.164603e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 391.6056179398 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) -0.0185968473 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.988822 0.000000 0.965458 1.551569 0.000000 4.050649 3.607520 4.977722 0.000000 3.796300 3.779629 3.559815 6.204877 0.000000 3.269630 3.385018 3.207989 5.577594 0.980371 0.000000 2.716296 3.027901 3.121959 4.378800 2.787380 1.822661 0.000000 3.214419 3.725386 3.593694 4.860633 3.455365 2.480291 0.965107 0.000000 3.462977 3.505826 3.006943 6.416717 0.965526 1.539005 3.151230 3.785641 0.000000 1.736740 2.165046 2.219656 4.060859 2.999165 2.149146 0.989327 1.566360 3.078551 0.000000 4.141867 3.523431 4.996663 0.965095 5.801979 5.283552 4.345008 4.975488 6.063482 4.096583 0.000000 4.028550 3.495747 4.858490 1.546459 5.157468 4.598184 3.649900 4.289391 5.540973 3.593366 0.981943 0.000000 4.244537 3.895495 4.902808 3.218111 4.047568 3.472180 2.743741 3.396695 4.679531 3.151457 2.764308 1.793576 0.000000 3.620305 3.471441 4.240264 3.462047 3.482943 2.749496 1.774975 2.419183 4.079154 2.288210 3.202909 2.299010 0.984133 0.000000 5.103444 4.826894 5.755459 3.810501 4.590130 4.007984 3.254707 3.728643 5.327028 3.843301 3.418801 2.449522 0.964915 1.559647 0.000000 4.197869 3.542813 4.400362 4.760700 2.825115 2.991725 3.708304 4.654380 3.253373 3.773896 4.013925 3.495353 2.842539 3.015782 3.532191 0.000000 4.173774 3.584917 4.555612 4.157995 3.106157 2.987221 3.274057 4.180312 3.677134 3.478153 3.432751 2.756060 1.891673 2.206756 2.564502 0.976730 0.000000 3.907753 3.434791 3.956612 5.225514 1.855985 2.153324 3.246236 4.161626 2.326836 3.357192 4.599123 4.016771 3.126426 3.000605 3.788534 0.979496 1.535923 0.000000 2.738382 1.752720 3.172637 3.295578 4.310549 4.140428 4.042198 4.901039 4.201815 3.453044 2.813912 2.976748 3.700783 3.721614 4.654324 2.812785 2.966174 3.173719 0.000000 3.043522 2.155680 3.700713 2.362122 4.801982 4.481717 4.033039 4.838923 4.835830 3.524628 1.846843 2.148316 3.247088 3.406811 4.162568 3.103250 2.958256 3.594790 0.980245 0.000000 3.076809 2.172395 3.404626 3.722274 3.628762 3.572316 3.772953 4.707304 3.651936 3.378970 3.086053 2.973879 3.254850 3.325340 4.180648 1.840707 2.124016 2.263588 0.981797 1.539101 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:-.4469,2.3242,-.47;.0906,1.9444,.268;-1.2485,2.6606,-.0501;3.1361,.5242,-1.0443;-2.7794,-.5019,.5223;-2.3269,-.3474,-.3335;-1.1635,.0062,-1.6913;-1.4517,.1392,-2.6027;-2.9942,.3821,.8459;-.8963,.8948,-1.3481;2.9476,-.042,-.2857;2.253,-.6632,-.5952;.8215,-1.7056,-.8803;.1191,-1.1551,-1.2951;.8696,-2.5184,-1.398;-.324,-1.2759,1.6855;.1093,-1.5899,.8684;-1.2224,-1.0262,1.3858;1.0912,1.1449,1.4645;1.8212,.8226,.8952;.569,.3332,1.6444; 1.3415004 0.9594022 0.8898261 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.68D-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 -535.360829239173 -535.360829239 1 5.335097220889e+02 -2.048689997839e+03 5.882239788667e+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. 6385 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068042. 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= 2.99D+01 1.56D+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= 1.16D+00 1.51D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.10D-02 1.33D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.12D-05 6.12D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 4.47D-08 2.23D-05. 34 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 4.34D-11 6.23D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 3.01D-14 1.98D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 352 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.647 -0.702 75.498 -0.712 0.746 74.706 71.565 -0.964 70.320 -1.046 0.967 70.053 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2017.200S Mon Apr 24 15:00:08 2023 -19.13124 -19.13054 -19.12430 -19.12371 -19.12277 -19.11334 -19.11266 -1.02965 -1.01859 -1.01404 -1.01205 -1.00572 -0.99866 -0.99013 -0.54825 -0.53877 -0.53159 -0.53029 -0.52804 -0.51969 -0.51772 -0.43192 -0.42295 -0.40960 -0.40253 -0.39483 -0.39332 -0.37616 -0.33251 -0.32603 -0.32453 -0.32257 -0.32199 -0.31632 -0.31145 0.00535 0.04159 0.05469 0.06125 0.08332 0.08717 0.10932 0.11339 0.11600 0.13848 0.14503 0.14881 0.15343 0.15947 0.16600 0.17368 0.17867 0.18807 0.20091 0.20589 0.20917 0.22017 0.22734 0.23165 0.24050 0.24485 0.25350 0.26079 0.26988 0.27607 0.27702 0.28062 0.28327 0.28659 0.29769 0.33514 0.37042 0.41684 0.45603 0.46079 0.46522 0.47065 0.49304 0.51316 0.53050 0.54016 0.55274 0.56086 0.58383 0.59352 0.60960 0.62580 0.63284 0.64457 0.64826 0.65932 0.90692 0.93391 0.95498 0.96659 0.97624 0.98652 1.00425 1.01824 1.02622 1.03620 1.04168 1.05032 1.06291 1.06639 1.07651 1.08490 1.09338 1.09486 1.10098 1.10209 1.12945 1.21831 1.22825 1.25926 1.26475 1.26590 1.28898 1.29931 1.32082 1.34120 1.35064 1.38407 1.38544 1.39875 1.41416 1.42878 1.43392 1.46868 1.49368 1.49523 1.53123 1.54064 1.57191 1.58968 1.60154 1.62290 1.64363 1.64765 1.69045 1.69815 1.72756 1.75450 1.76494 1.77555 1.81236 1.84602 2.01766 2.02842 2.03874 2.04333 2.06090 2.23641 2.25977 2.29490 2.31080 2.32230 2.33040 2.34998 2.40222 2.45581 2.54098 2.55924 2.57614 2.59349 2.61949 2.66814 2.67345 2.71350 2.72082 2.75029 2.76406 2.77204 2.81431 2.82686 3.06887 3.07900 3.08016 3.08513 3.10597 3.11918 3.12375 3.13670 3.14028 3.14681 3.16778 3.18141 3.18451 3.19329 3.29662 3.31082 3.31526 3.33081 3.34201 3.35699 3.36420 3.67796 3.68686 3.71687 3.71924 3.72280 3.74805 3.76385 3.89027 3.89980 3.91392 3.92102 3.93267 3.93632 3.94396 4.99801 5.00967 5.02065 5.03123 5.03746 5.04812 5.05487 5.34437 5.36638 5.39330 5.40871 5.45473 5.47662 5.48668 5.64332 5.65048 5.65751 5.67703 5.68250 5.72670 5.74300 49.87648 49.87947 49.90695 49.90957 49.93411 49.93677 49.96907 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 -0.722489 0.413346 0.308206 0.312601 -0.674741 0.373756 -0.746794 0.346320 0.300333 0.415402 -0.719738 0.403194 -0.738163 0.403230 0.349918 -0.746429 0.346502 0.387799 -0.777259 0.383926 0.381079 -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 -0.000936 -0.000653 0.014928 -0.003943 0.014985 -0.012128 -0.012254 -0.00000 -1.32722284e+00 3.54618535e-01 -3.27303156e+00 7.76469025e+01 -7.02063924e-01 7.54976448e+01 -7.12401524e-01 7.45832363e-01 7.47061020e+01 -10.1454 -0.0006 0.0004 0.0009 11.7670 15.6148 39.9009 44.2048 56.2014 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 38.6715 44.1367 55.9556 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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:-1.3018,1.9909,-.4699;-.4566,1.9227,.0388;-1.9771,2.1921,.19;2.2492,1.0833,-2.1946;-2.1512,-1.065,1.6161;-2.0868,-.9821,.6414;-1.6231,-.6348,-1.0867;-2.2281,-.7723,-1.826;-2.5099,-.2175,1.9082;-1.5488,.3438,-.9621;2.5153,.6586,-1.3698;1.9891,-.1693,-1.3258;.9492,-1.5774,-.9349;.0132,-1.3227,-1.1005;1.0721,-2.4406,-1.3482;.6634,-.929,1.8179;.8708,-1.2853,.9325;-.3135,-.9841,1.863;1.0859,1.6714,.8323;1.6429,1.4343,.0613;.9376,.8093,1.2782; 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:-1.3018,1.9909,-.4699;-.4566,1.9227,.0388;-1.9771,2.1921,.19;2.2492,1.0833,-2.1946;-2.1512,-1.065,1.6161;-2.0868,-.9821,.6414;-1.6231,-.6348,-1.0867;-2.2281,-.7723,-1.826;-2.5099,-.2175,1.9082;-1.5488,.3438,-.9621;2.5153,.6586,-1.3698;1.9891,-.1693,-1.3258;.9492,-1.5774,-.9349;.0132,-1.3227,-1.1005;1.0721,-2.4406,-1.3482;.6634,-.929,1.8179;.8708,-1.2853,.9325;-.3135,-.9841,1.863;1.0859,1.6714,.8323;1.6429,1.4343,.0613;.9376,.8093,1.2782; 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/ CONF100 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 35 391.6056179398 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) -0.0185968473 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.988822 0.000000 0.965458 1.551569 0.000000 4.050649 3.607520 4.977722 0.000000 3.796300 3.779629 3.559815 6.204877 0.000000 3.269630 3.385018 3.207989 5.577594 0.980371 0.000000 2.716296 3.027901 3.121959 4.378800 2.787380 1.822661 0.000000 3.214419 3.725386 3.593694 4.860633 3.455365 2.480291 0.965107 0.000000 3.462977 3.505826 3.006943 6.416717 0.965526 1.539005 3.151230 3.785641 0.000000 1.736740 2.165046 2.219656 4.060859 2.999165 2.149146 0.989327 1.566360 3.078551 0.000000 4.141867 3.523431 4.996663 0.965095 5.801979 5.283552 4.345008 4.975488 6.063482 4.096583 0.000000 4.028550 3.495747 4.858490 1.546459 5.157468 4.598184 3.649900 4.289391 5.540973 3.593366 0.981943 0.000000 4.244537 3.895495 4.902808 3.218111 4.047568 3.472180 2.743741 3.396695 4.679531 3.151457 2.764308 1.793576 0.000000 3.620305 3.471441 4.240264 3.462047 3.482943 2.749496 1.774975 2.419183 4.079154 2.288210 3.202909 2.299010 0.984133 0.000000 5.103444 4.826894 5.755459 3.810501 4.590130 4.007984 3.254707 3.728643 5.327028 3.843301 3.418801 2.449522 0.964915 1.559647 0.000000 4.197869 3.542813 4.400362 4.760700 2.825115 2.991725 3.708304 4.654380 3.253373 3.773896 4.013925 3.495353 2.842539 3.015782 3.532191 0.000000 4.173774 3.584917 4.555612 4.157995 3.106157 2.987221 3.274057 4.180312 3.677134 3.478153 3.432751 2.756060 1.891673 2.206756 2.564502 0.976730 0.000000 3.907753 3.434791 3.956612 5.225514 1.855985 2.153324 3.246236 4.161626 2.326836 3.357192 4.599123 4.016771 3.126426 3.000605 3.788534 0.979496 1.535923 0.000000 2.738382 1.752720 3.172637 3.295578 4.310549 4.140428 4.042198 4.901039 4.201815 3.453044 2.813912 2.976748 3.700783 3.721614 4.654324 2.812785 2.966174 3.173719 0.000000 3.043522 2.155680 3.700713 2.362122 4.801982 4.481717 4.033039 4.838923 4.835830 3.524628 1.846843 2.148316 3.247088 3.406811 4.162568 3.103250 2.958256 3.594790 0.980245 0.000000 3.076809 2.172395 3.404626 3.722274 3.628762 3.572316 3.772953 4.707304 3.651936 3.378970 3.086053 2.973879 3.254850 3.325340 4.180648 1.840707 2.124016 2.263588 0.981797 1.539101 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:-.4469,2.3242,-.47;.0906,1.9444,.268;-1.2485,2.6606,-.0501;3.1361,.5242,-1.0443;-2.7794,-.5019,.5223;-2.3269,-.3474,-.3335;-1.1635,.0062,-1.6913;-1.4517,.1392,-2.6027;-2.9942,.3821,.8459;-.8963,.8948,-1.3481;2.9476,-.042,-.2857;2.253,-.6632,-.5952;.8215,-1.7056,-.8803;.1191,-1.1551,-1.2951;.8696,-2.5184,-1.398;-.324,-1.2759,1.6855;.1093,-1.5899,.8684;-1.2224,-1.0262,1.3858;1.0912,1.1449,1.4645;1.8212,.8226,.8952;.569,.3332,1.6444; 1.3415004 0.9594022 0.8898261 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.68D-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 -535.360829239176 -535.360829239 1 5.335096992179e+02 -2.048689991831e+03 5.882239957287e+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. PT46.500S Mon Apr 24 15:00:14 2023 -19.13124 -19.13054 -19.12430 -19.12371 -19.12277 -19.11334 -19.11266 -1.02965 -1.01859 -1.01404 -1.01205 -1.00572 -0.99866 -0.99013 -0.54825 -0.53877 -0.53159 -0.53029 -0.52804 -0.51969 -0.51772 -0.43192 -0.42295 -0.40960 -0.40253 -0.39483 -0.39332 -0.37616 -0.33251 -0.32603 -0.32453 -0.32257 -0.32199 -0.31632 -0.31145 0.00535 0.04159 0.05469 0.06125 0.08332 0.08717 0.10932 0.11339 0.11600 0.13848 0.14503 0.14881 0.15343 0.15947 0.16600 0.17368 0.17867 0.18807 0.20091 0.20589 0.20917 0.22017 0.22734 0.23165 0.24050 0.24485 0.25350 0.26079 0.26988 0.27607 0.27702 0.28062 0.28327 0.28659 0.29769 0.33514 0.37042 0.41684 0.45603 0.46079 0.46522 0.47065 0.49304 0.51316 0.53050 0.54016 0.55274 0.56086 0.58383 0.59352 0.60960 0.62580 0.63284 0.64457 0.64826 0.65932 0.90692 0.93391 0.95498 0.96659 0.97624 0.98652 1.00425 1.01825 1.02622 1.03620 1.04168 1.05032 1.06291 1.06639 1.07651 1.08490 1.09338 1.09486 1.10098 1.10209 1.12945 1.21831 1.22825 1.25926 1.26475 1.26590 1.28898 1.29931 1.32082 1.34120 1.35064 1.38407 1.38544 1.39875 1.41416 1.42878 1.43392 1.46868 1.49368 1.49523 1.53123 1.54064 1.57191 1.58968 1.60154 1.62290 1.64363 1.64765 1.69045 1.69815 1.72756 1.75450 1.76494 1.77555 1.81236 1.84602 2.01766 2.02842 2.03874 2.04333 2.06090 2.23641 2.25977 2.29490 2.31080 2.32230 2.33040 2.34998 2.40222 2.45581 2.54098 2.55924 2.57614 2.59349 2.61949 2.66814 2.67345 2.71350 2.72082 2.75029 2.76406 2.77204 2.81431 2.82686 3.06887 3.07900 3.08016 3.08513 3.10597 3.11918 3.12375 3.13670 3.14028 3.14681 3.16778 3.18141 3.18451 3.19329 3.29662 3.31082 3.31526 3.33081 3.34201 3.35699 3.36420 3.67796 3.68686 3.71687 3.71924 3.72280 3.74805 3.76385 3.89027 3.89980 3.91392 3.92102 3.93267 3.93632 3.94396 4.99801 5.00967 5.02065 5.03123 5.03746 5.04812 5.05487 5.34437 5.36638 5.39330 5.40871 5.45473 5.47662 5.48668 5.64332 5.65048 5.65751 5.67703 5.68250 5.72670 5.74300 49.87648 49.87948 49.90695 49.90957 49.93411 49.93677 49.96907 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 -0.722488 0.413346 0.308206 0.312601 -0.674742 0.373756 -0.746793 0.346320 0.300333 0.415401 -0.719738 0.403194 -0.738163 0.403230 0.349918 -0.746429 0.346502 0.387799 -0.777258 0.383926 0.381079 -0.00000 -3.3735 0.9014 -8.3192 9.0223 -52.9526 -48.3000 -46.8337 -11.4637 -4.9175 7.7893 -3.5905 1.0621 2.5285 -11.4637 -4.9175 7.7893 -15.1853 -22.9610 -58.4811 -5.2179 37.3787 -24.2438 -12.5677 -2.0066 -19.3929 -10.5610 -1017.6785 -500.1809 -400.3974 -42.6277 -46.6526 -65.2573 69.7923 11.6630 20.3028 -211.3741 -177.9886 -173.4908 -0.3868 -18.0452 -23.3218 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF100 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3608292 RMSD=5.390e-09 Dipole=-2.3934978,-0.6842665,-2.5304061 Quadrupole=-0.4822936,-1.5940721,2.0763657,-6.6915401,-3.1271994,8.190723 PG=C01 [X(H14O7)] 0 -1.3017591941 1.9909499775 -0.469933413 0 -0.4566144447 1.9226763115 0.0388279685 0 -1.977120866 2.192053812 0.1900304883 0 2.2492456127 1.0833118472 -2.1945530456 0 -2.1512162456 -1.0649709936 1.6161313682 0 -2.0867549892 -0.9821302378 0.6413959798 0 -1.6230534952 -0.6348048582 -1.0867354578 0 -2.2280939538 -0.7723065856 -1.8259591175 0 -2.5099379293 -0.2174643369 1.9081793785 0 -1.5487563452 0.3438245724 -0.9621095151 0 2.5153189184 0.6585783056 -1.3698011301 0 1.9891418337 -0.1693160811 -1.325757719 0 0.9492181892 -1.5773888207 -0.9348562822 0 0.013162571 -1.3226589881 -1.1004754256 0 1.0721069246 -2.4405940639 -1.3481801865 0 0.6633976736 -0.9289652367 1.8179387292 0 0.8707514343 -1.2853002145 0.9324828184 0 -0.3135028161 -0.9841455049 1.8630244607 0 1.085891256 1.6713633779 0.832266354 0 1.6428888696 1.4342744467 0.0612785555 0 0.9375849208 0.80933028 1.2781698174 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:-1.3018,1.9909,-.4699;-.4566,1.9227,.0388;-1.9771,2.1921,.19;2.2492,1.0833,-2.1946;-2.1512,-1.065,1.6161;-2.0868,-.9821,.6414;-1.6231,-.6348,-1.0867;-2.2281,-.7723,-1.826;-2.5099,-.2175,1.9082;-1.5488,.3438,-.9621;2.5153,.6586,-1.3698;1.9891,-.1693,-1.3258;.9492,-1.5774,-.9349;.0132,-1.3227,-1.1005;1.0721,-2.4406,-1.3482;.6634,-.929,1.8179;.8708,-1.2853,.9325;-.3135,-.9841,1.863;1.0859,1.6714,.8323;1.6429,1.4343,.0613;.9376,.8093,1.2782; 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/ CONF100 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 35 391.6056179398 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) -0.0185968473 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.988822 0.000000 0.965458 1.551569 0.000000 4.050649 3.607520 4.977722 0.000000 3.796300 3.779629 3.559815 6.204877 0.000000 3.269630 3.385018 3.207989 5.577594 0.980371 0.000000 2.716296 3.027901 3.121959 4.378800 2.787380 1.822661 0.000000 3.214419 3.725386 3.593694 4.860633 3.455365 2.480291 0.965107 0.000000 3.462977 3.505826 3.006943 6.416717 0.965526 1.539005 3.151230 3.785641 0.000000 1.736740 2.165046 2.219656 4.060859 2.999165 2.149146 0.989327 1.566360 3.078551 0.000000 4.141867 3.523431 4.996663 0.965095 5.801979 5.283552 4.345008 4.975488 6.063482 4.096583 0.000000 4.028550 3.495747 4.858490 1.546459 5.157468 4.598184 3.649900 4.289391 5.540973 3.593366 0.981943 0.000000 4.244537 3.895495 4.902808 3.218111 4.047568 3.472180 2.743741 3.396695 4.679531 3.151457 2.764308 1.793576 0.000000 3.620305 3.471441 4.240264 3.462047 3.482943 2.749496 1.774975 2.419183 4.079154 2.288210 3.202909 2.299010 0.984133 0.000000 5.103444 4.826894 5.755459 3.810501 4.590130 4.007984 3.254707 3.728643 5.327028 3.843301 3.418801 2.449522 0.964915 1.559647 0.000000 4.197869 3.542813 4.400362 4.760700 2.825115 2.991725 3.708304 4.654380 3.253373 3.773896 4.013925 3.495353 2.842539 3.015782 3.532191 0.000000 4.173774 3.584917 4.555612 4.157995 3.106157 2.987221 3.274057 4.180312 3.677134 3.478153 3.432751 2.756060 1.891673 2.206756 2.564502 0.976730 0.000000 3.907753 3.434791 3.956612 5.225514 1.855985 2.153324 3.246236 4.161626 2.326836 3.357192 4.599123 4.016771 3.126426 3.000605 3.788534 0.979496 1.535923 0.000000 2.738382 1.752720 3.172637 3.295578 4.310549 4.140428 4.042198 4.901039 4.201815 3.453044 2.813912 2.976748 3.700783 3.721614 4.654324 2.812785 2.966174 3.173719 0.000000 3.043522 2.155680 3.700713 2.362122 4.801982 4.481717 4.033039 4.838923 4.835830 3.524628 1.846843 2.148316 3.247088 3.406811 4.162568 3.103250 2.958256 3.594790 0.980245 0.000000 3.076809 2.172395 3.404626 3.722274 3.628762 3.572316 3.772953 4.707304 3.651936 3.378970 3.086053 2.973879 3.254850 3.325340 4.180648 1.840707 2.124016 2.263588 0.981797 1.539101 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:-.4469,2.3242,-.47;.0906,1.9444,.268;-1.2485,2.6606,-.0501;3.1361,.5242,-1.0443;-2.7794,-.5019,.5223;-2.3269,-.3474,-.3335;-1.1635,.0062,-1.6913;-1.4517,.1392,-2.6027;-2.9942,.3821,.8459;-.8963,.8948,-1.3481;2.9476,-.042,-.2857;2.253,-.6632,-.5952;.8215,-1.7056,-.8803;.1191,-1.1551,-1.2951;.8696,-2.5184,-1.398;-.324,-1.2759,1.6855;.1093,-1.5899,.8684;-1.2224,-1.0262,1.3858;1.0912,1.1449,1.4645;1.8212,.8226,.8952;.569,.3332,1.6444; 1.3415004 0.9594022 0.8898261 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.68D-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 -535.360829239176 -535.360829239 1 5.335096992179e+02 -2.048689991831e+03 5.882239957287e+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 7.7529 159.92 0.0082 0.000 35 36 0.68808 -535.075916149 2 Singlet-A 7.8681 157.58 0.0540 0.000 34 36 0.68601 3 Singlet-A 7.9511 155.93 0.0965 0.000 30 36 -0.12424 31 36 0.14793 32 36 0.26774 33 36 0.58756 33 37 0.10315 4 Singlet-A 8.0029 154.92 0.0592 0.000 31 36 0.63315 32 36 -0.24785 5 Singlet-A 8.0150 154.69 0.0405 0.000 30 36 0.40536 31 36 0.16655 32 36 0.48625 33 36 -0.17228 6 Singlet-A 8.0600 153.83 0.0411 0.000 30 36 0.52609 31 36 -0.13274 32 36 -0.28448 33 36 0.27571 7 Singlet-A 8.2312 150.63 0.1935 0.000 29 36 0.67660 30 37 0.11176 8 Singlet-A 8.8040 140.83 0.0042 0.000 33 36 0.10359 34 37 -0.12894 35 37 0.66566 9 Singlet-A 8.9112 139.13 0.0106 0.000 32 36 0.14558 32 37 0.14859 33 37 -0.17254 34 37 0.59063 35 37 0.17376 10 Singlet-A 9.0124 137.57 0.0094 0.000 31 37 -0.10468 32 36 0.11098 32 37 0.39641 32 38 -0.11995 33 37 -0.38558 34 37 -0.30490 11 Singlet-A 9.0417 137.12 0.0058 0.000 32 37 0.44862 33 36 -0.14081 33 37 0.46515 12 Singlet-A 9.0967 136.30 0.0056 0.000 30 37 0.19454 31 36 -0.11264 31 37 0.57705 31 38 0.10022 32 37 0.10314 35 38 -0.16731 13 Singlet-A 9.1363 135.71 0.0247 0.000 29 36 -0.11099 29 37 -0.13275 30 36 0.12313 30 37 0.56800 30 38 0.18431 31 37 -0.22090 14 Singlet-A 9.1593 135.36 0.0360 0.000 30 37 0.13268 31 37 0.15904 34 38 -0.17802 35 38 0.61556 15 Singlet-A 9.2433 134.13 0.0343 0.000 34 38 -0.12488 34 39 0.22567 35 39 0.61642 35 41 -0.13461 16 Singlet-A 9.3155 133.09 0.0178 0.000 28 36 0.10759 34 38 0.60727 35 38 0.20964 35 39 0.12120 17 Singlet-A 9.3622 132.43 0.0030 0.000 29 37 0.40240 29 39 -0.16665 30 37 0.19675 30 38 -0.31442 30 39 -0.12453 31 37 -0.11295 31 38 0.23294 33 38 0.11394 18 Singlet-A 9.3739 132.27 0.0435 0.000 28 36 -0.31265 29 37 0.36643 30 38 0.15398 31 38 -0.15102 32 38 0.16620 33 38 -0.33759 34 38 0.16516 19 Singlet-A 9.4253 131.54 0.0085 0.000 28 36 0.22683 29 37 0.32019 29 38 0.12016 30 38 0.35578 30 39 0.11030 31 37 -0.13155 31 39 -0.12197 33 38 0.28442 34 39 -0.13493 20 Singlet-A 9.4393 131.35 0.0242 0.000 28 36 -0.18945 29 38 -0.10098 30 38 0.25714 32 37 -0.10509 32 38 -0.12327 33 38 0.18715 34 39 0.48583 35 39 -0.17662 PT1942.300S Mon Apr 24 15:04:18 2023 -19.13124 -19.13054 -19.12430 -19.12371 -19.12277 -19.11334 -19.11266 -1.02965 -1.01859 -1.01404 -1.01205 -1.00572 -0.99866 -0.99013 -0.54825 -0.53877 -0.53159 -0.53029 -0.52804 -0.51969 -0.51772 -0.43192 -0.42295 -0.40960 -0.40253 -0.39483 -0.39332 -0.37616 -0.33251 -0.32603 -0.32453 -0.32257 -0.32199 -0.31632 -0.31145 0.00535 0.04159 0.05469 0.06125 0.08332 0.08717 0.10932 0.11339 0.11600 0.13848 0.14503 0.14881 0.15343 0.15947 0.16600 0.17368 0.17867 0.18807 0.20091 0.20589 0.20917 0.22017 0.22734 0.23165 0.24050 0.24485 0.25350 0.26079 0.26988 0.27607 0.27702 0.28062 0.28327 0.28659 0.29769 0.33514 0.37042 0.41684 0.45603 0.46079 0.46522 0.47065 0.49304 0.51316 0.53050 0.54016 0.55274 0.56086 0.58383 0.59352 0.60960 0.62580 0.63284 0.64457 0.64826 0.65932 0.90692 0.93391 0.95498 0.96659 0.97624 0.98652 1.00425 1.01825 1.02622 1.03620 1.04168 1.05032 1.06291 1.06639 1.07651 1.08490 1.09338 1.09486 1.10098 1.10209 1.12945 1.21831 1.22825 1.25926 1.26475 1.26590 1.28898 1.29931 1.32082 1.34120 1.35064 1.38407 1.38544 1.39875 1.41416 1.42878 1.43392 1.46868 1.49368 1.49523 1.53123 1.54064 1.57191 1.58968 1.60154 1.62290 1.64363 1.64765 1.69045 1.69815 1.72756 1.75450 1.76494 1.77555 1.81236 1.84602 2.01766 2.02842 2.03874 2.04333 2.06090 2.23641 2.25977 2.29490 2.31080 2.32230 2.33040 2.34998 2.40222 2.45581 2.54098 2.55924 2.57614 2.59349 2.61949 2.66814 2.67345 2.71350 2.72082 2.75029 2.76406 2.77204 2.81431 2.82686 3.06887 3.07900 3.08016 3.08513 3.10597 3.11918 3.12375 3.13670 3.14028 3.14681 3.16778 3.18141 3.18451 3.19329 3.29662 3.31082 3.31526 3.33081 3.34201 3.35699 3.36420 3.67796 3.68686 3.71687 3.71924 3.72280 3.74805 3.76385 3.89027 3.89980 3.91392 3.92102 3.93267 3.93632 3.94396 4.99801 5.00967 5.02065 5.03123 5.03746 5.04812 5.05487 5.34437 5.36638 5.39330 5.40871 5.45473 5.47662 5.48668 5.64332 5.65048 5.65751 5.67703 5.68250 5.72670 5.74300 49.87648 49.87948 49.90695 49.90957 49.93411 49.93677 49.96907 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 -0.722488 0.413346 0.308206 0.312601 -0.674742 0.373756 -0.746793 0.346320 0.300333 0.415401 -0.719738 0.403194 -0.738163 0.403230 0.349918 -0.746429 0.346502 0.387799 -0.777258 0.383926 0.381079 0.00000 -3.3735 0.9014 -8.3192 9.0223 -52.9526 -48.3000 -46.8337 -11.4637 -4.9175 7.7893 -3.5905 1.0621 2.5285 -11.4637 -4.9175 7.7893 -15.1853 -22.9610 -58.4811 -5.2179 37.3787 -24.2438 -12.5677 -2.0066 -19.3929 -10.5610 -1017.6785 -500.1809 -400.3974 -42.6277 -46.6526 -65.2573 69.7923 11.6630 20.3028 -211.3741 -177.9886 -173.4908 -0.3868 -18.0452 -23.3218 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF100 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3608292 RMSD=5.390e-09 PG=C01 [X(H14O7)] 0 -1.3017591941 1.9909499775 -0.469933413 0 -0.4566144447 1.9226763115 0.0388279685 0 -1.977120866 2.192053812 0.1900304883 0 2.2492456127 1.0833118472 -2.1945530456 0 -2.1512162456 -1.0649709936 1.6161313682 0 -2.0867549892 -0.9821302378 0.6413959798 0 -1.6230534952 -0.6348048582 -1.0867354578 0 -2.2280939538 -0.7723065856 -1.8259591175 0 -2.5099379293 -0.2174643369 1.9081793785 0 -1.5487563452 0.3438245724 -0.9621095151 0 2.5153189184 0.6585783056 -1.3698011301 0 1.9891418337 -0.1693160811 -1.325757719 0 0.9492181892 -1.5773888207 -0.9348562822 0 0.013162571 -1.3226589881 -1.1004754256 0 1.0721069246 -2.4405940639 -1.3481801865 0 0.6633976736 -0.9289652367 1.8179387292 0 0.8707514343 -1.2853002145 0.9324828184 0 -0.3135028161 -0.9841455049 1.8630244607 0 1.085891256 1.6713633779 0.832266354 0 1.6428888696 1.4342744467 0.0612785555 0 0.9375849208 0.80933028 1.2781698174 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:-1.3018,1.9909,-.4699;-.4566,1.9227,.0388;-1.9771,2.1921,.19;2.2492,1.0833,-2.1946;-2.1512,-1.065,1.6161;-2.0868,-.9821,.6414;-1.6231,-.6348,-1.0867;-2.2281,-.7723,-1.826;-2.5099,-.2175,1.9082;-1.5488,.3438,-.9621;2.5153,.6586,-1.3698;1.9891,-.1693,-1.3258;.9492,-1.5774,-.9349;.0132,-1.3227,-1.1005;1.0721,-2.4406,-1.3482;.6634,-.929,1.8179;.8708,-1.2853,.9325;-.3135,-.9841,1.863;1.0859,1.6714,.8323;1.6429,1.4343,.0613;.9376,.8093,1.2782; 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/ CONF100 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 35 391.6056179398 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) -0.0185968473 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.988822 0.000000 0.965458 1.551569 0.000000 4.050649 3.607520 4.977722 0.000000 3.796300 3.779629 3.559815 6.204877 0.000000 3.269630 3.385018 3.207989 5.577594 0.980371 0.000000 2.716296 3.027901 3.121959 4.378800 2.787380 1.822661 0.000000 3.214419 3.725386 3.593694 4.860633 3.455365 2.480291 0.965107 0.000000 3.462977 3.505826 3.006943 6.416717 0.965526 1.539005 3.151230 3.785641 0.000000 1.736740 2.165046 2.219656 4.060859 2.999165 2.149146 0.989327 1.566360 3.078551 0.000000 4.141867 3.523431 4.996663 0.965095 5.801979 5.283552 4.345008 4.975488 6.063482 4.096583 0.000000 4.028550 3.495747 4.858490 1.546459 5.157468 4.598184 3.649900 4.289391 5.540973 3.593366 0.981943 0.000000 4.244537 3.895495 4.902808 3.218111 4.047568 3.472180 2.743741 3.396695 4.679531 3.151457 2.764308 1.793576 0.000000 3.620305 3.471441 4.240264 3.462047 3.482943 2.749496 1.774975 2.419183 4.079154 2.288210 3.202909 2.299010 0.984133 0.000000 5.103444 4.826894 5.755459 3.810501 4.590130 4.007984 3.254707 3.728643 5.327028 3.843301 3.418801 2.449522 0.964915 1.559647 0.000000 4.197869 3.542813 4.400362 4.760700 2.825115 2.991725 3.708304 4.654380 3.253373 3.773896 4.013925 3.495353 2.842539 3.015782 3.532191 0.000000 4.173774 3.584917 4.555612 4.157995 3.106157 2.987221 3.274057 4.180312 3.677134 3.478153 3.432751 2.756060 1.891673 2.206756 2.564502 0.976730 0.000000 3.907753 3.434791 3.956612 5.225514 1.855985 2.153324 3.246236 4.161626 2.326836 3.357192 4.599123 4.016771 3.126426 3.000605 3.788534 0.979496 1.535923 0.000000 2.738382 1.752720 3.172637 3.295578 4.310549 4.140428 4.042198 4.901039 4.201815 3.453044 2.813912 2.976748 3.700783 3.721614 4.654324 2.812785 2.966174 3.173719 0.000000 3.043522 2.155680 3.700713 2.362122 4.801982 4.481717 4.033039 4.838923 4.835830 3.524628 1.846843 2.148316 3.247088 3.406811 4.162568 3.103250 2.958256 3.594790 0.980245 0.000000 3.076809 2.172395 3.404626 3.722274 3.628762 3.572316 3.772953 4.707304 3.651936 3.378970 3.086053 2.973879 3.254850 3.325340 4.180648 1.840707 2.124016 2.263588 0.981797 1.539101 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:-.4469,2.3242,-.47;.0906,1.9444,.268;-1.2485,2.6606,-.0501;3.1361,.5242,-1.0443;-2.7794,-.5019,.5223;-2.3269,-.3474,-.3335;-1.1635,.0062,-1.6913;-1.4517,.1392,-2.6027;-2.9942,.3821,.8459;-.8963,.8948,-1.3481;2.9476,-.042,-.2857;2.253,-.6632,-.5952;.8215,-1.7056,-.8803;.1191,-1.1551,-1.2951;.8696,-2.5184,-1.398;-.324,-1.2759,1.6855;.1093,-1.5899,.8684;-1.2224,-1.0262,1.3858;1.0912,1.1449,1.4645;1.8212,.8226,.8952;.569,.3332,1.6444; 1.3415004 0.9594022 0.8898261 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 399 RedAO= T EigKep= 1.52D-04 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 441 441 441 441 441 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.366321310811 -535.379931972849 -0.013610662038 -535.379995969363 -0.000063996514 -535.380008200698 -0.000012231335 -535.380014827739 -0.000006627041 -535.380014876606 -0.000000048867 -535.380014886151 -0.000000009545 -535.380014886450 -0.000000000299 -535.380014886 8 5.334617539615e+02 -2.048850229980e+03 5.884129934867e+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. PT521.700S Mon Apr 24 15:05:24 2023 -19.13085 -19.13030 -19.12408 -19.12334 -19.12261 -19.11320 -19.11239 -1.02868 -1.01760 -1.01287 -1.01091 -1.00460 -0.99750 -0.98893 -0.54719 -0.53767 -0.53051 -0.52902 -0.52685 -0.51851 -0.51654 -0.43191 -0.42301 -0.40983 -0.40276 -0.39497 -0.39353 -0.37640 -0.33266 -0.32625 -0.32465 -0.32281 -0.32221 -0.31654 -0.31165 0.00440 0.04012 0.05319 0.05979 0.08166 0.08538 0.10870 0.11233 0.11475 0.13725 0.14389 0.14774 0.15176 0.15784 0.16409 0.17132 0.17644 0.18488 0.19787 0.20303 0.20598 0.21705 0.22420 0.22752 0.23531 0.24243 0.24930 0.25754 0.26578 0.27028 0.27435 0.27656 0.28124 0.28344 0.29276 0.32136 0.35302 0.39767 0.43406 0.43908 0.44937 0.45491 0.46816 0.49014 0.50635 0.50933 0.51336 0.53117 0.53812 0.54383 0.56297 0.57080 0.57586 0.58174 0.59543 0.59622 0.61126 0.62436 0.64587 0.65514 0.66707 0.68265 0.68637 0.71021 0.72577 0.73392 0.74395 0.75880 0.76191 0.77347 0.80667 0.81272 0.83443 0.85043 0.86534 0.87843 0.88156 0.89005 0.89729 0.90138 0.91236 0.92190 0.92408 0.93639 0.94296 0.94525 0.95997 0.97523 0.97587 0.99308 0.99977 1.00951 1.01921 1.03399 1.03868 1.04659 1.06923 1.07104 1.07597 1.08417 1.09401 1.10148 1.10951 1.12128 1.13123 1.13562 1.14441 1.17057 1.18377 1.19976 1.21121 1.22091 1.24617 1.25541 1.27613 1.28656 1.29811 1.31629 1.33305 1.34862 1.35887 1.37033 1.37752 1.39421 1.40256 1.42901 1.45589 1.47306 1.48565 1.50126 1.50686 1.52399 1.54352 1.56007 1.56448 1.57508 1.60065 1.60235 1.62905 1.63894 1.65345 1.70413 1.72064 1.75904 1.77793 1.82243 1.85028 1.89711 1.92695 1.97427 2.00781 2.05752 2.13864 2.16036 2.18597 2.19647 2.20390 2.26153 2.28332 2.31000 2.32652 2.67982 2.69712 2.71872 2.74288 2.74827 2.75382 2.76870 2.77180 2.80545 2.84208 2.86215 2.89119 2.94018 2.96961 3.08439 3.10672 3.11144 3.14275 3.15507 3.18633 3.20527 3.22298 3.23276 3.24279 3.26461 3.29607 3.30263 3.32282 3.33640 3.35878 3.37328 3.39149 3.40731 3.41709 3.42725 3.44701 3.45631 3.47327 3.48274 3.48539 3.49501 3.51683 3.53617 3.54246 3.54795 3.55881 3.56745 3.58653 3.63264 3.79650 3.79972 3.84232 3.85036 3.87614 3.95271 3.96686 4.02635 4.03054 4.05222 4.05477 4.08038 4.11722 4.11964 4.14629 4.16295 4.17782 4.19662 4.20874 4.24672 4.26503 4.29064 4.31877 4.34129 4.36237 4.37696 4.38269 4.41116 4.63456 4.64390 4.64944 4.65343 4.66654 4.76702 4.77485 4.82782 4.84295 4.85797 4.86189 4.88898 4.89635 4.90159 5.01039 5.01347 5.02644 5.03632 5.04937 5.15009 5.15308 5.16602 5.17894 5.19712 5.20868 5.21589 5.23178 5.24023 5.26133 5.28622 5.29431 5.29930 5.30463 5.31287 5.34259 5.35203 5.36929 5.37717 5.38497 5.39597 5.39943 5.41671 5.42088 5.43953 5.45230 5.45821 5.47578 5.52990 5.56344 5.56647 5.58107 5.59648 5.60102 5.60440 5.60861 5.61258 5.62253 5.65978 5.69435 5.70820 5.71856 5.73523 5.76828 5.77746 5.78831 5.82804 5.86463 5.87719 5.90471 5.95691 6.93195 6.94406 6.95530 6.97734 6.98101 6.99411 7.00323 7.00802 7.02100 7.04808 7.07718 7.08362 7.09941 7.15471 14.35591 14.36146 14.37205 14.37380 14.38089 14.38609 14.38922 14.39008 14.39694 14.40168 14.40361 14.41831 14.43407 14.44845 14.45456 14.46002 14.46288 14.46680 14.49398 14.51216 14.52378 14.66270 14.67482 14.67913 14.68381 14.68637 14.69164 14.70113 15.05282 15.06147 15.06712 15.07105 15.07856 15.08338 15.09186 50.00196 50.02012 50.02403 50.03214 50.05371 50.07161 50.07682 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 -0.786144 0.494086 0.289247 0.287123 -0.715492 0.426825 -0.745666 0.303453 0.279146 0.468169 -0.768156 0.467324 -0.732981 0.444006 0.307516 -0.799535 0.372397 0.418890 -0.844238 0.419236 0.414795 -0.00000 -3.2347 0.8351 -7.9948 8.6647 -52.1805 -47.6918 -46.2239 -10.9653 -4.6724 7.4807 -3.4818 1.0069 2.4749 -10.9653 -4.6724 7.4807 -14.0602 -22.2341 -56.1959 -4.8637 35.9232 -22.6516 -12.6864 -1.9523 -18.9492 -10.2392 -1003.1385 -496.4401 -395.4324 -38.7252 -45.4513 -64.0128 67.6321 12.4056 18.9762 -209.3434 -177.6246 -170.5737 -0.7678 -17.6819 -21.8537 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF100 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3800149 RMSD=7.911e-09 Dipole=-2.2937915,-0.6684331,-2.431613 Quadrupole=-0.4757673,-1.5199263,1.9956936,-6.3917106,-2.9577199,7.8691843 PG=C01 [X(H14O7)] 0 -1.3017591941 1.9909499775 -0.469933413 0 -0.4566144447 1.9226763115 0.0388279685 0 -1.977120866 2.192053812 0.1900304883 0 2.2492456127 1.0833118472 -2.1945530456 0 -2.1512162456 -1.0649709936 1.6161313682 0 -2.0867549892 -0.9821302378 0.6413959798 0 -1.6230534952 -0.6348048582 -1.0867354578 0 -2.2280939538 -0.7723065856 -1.8259591175 0 -2.5099379293 -0.2174643369 1.9081793785 0 -1.5487563452 0.3438245724 -0.9621095151 0 2.5153189184 0.6585783056 -1.3698011301 0 1.9891418337 -0.1693160811 -1.325757719 0 0.9492181892 -1.5773888207 -0.9348562822 0 0.013162571 -1.3226589881 -1.1004754256 0 1.0721069246 -2.4405940639 -1.3481801865 0 0.6633976736 -0.9289652367 1.8179387292 0 0.8707514343 -1.2853002145 0.9324828184 0 -0.3135028161 -0.9841455049 1.8630244607 0 1.085891256 1.6713633779 0.832266354 0 1.6428888696 1.4342744467 0.0612785555 0 0.9375849208 0.80933028 1.2781698174