Gaussian 16 GINC-CIBELES2-212 LAMSABHI Optimization 8h2O-solo CONF8 water EM64L-G16RevC.01 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 24 24 40 40 272 (5D, 7F) 6-311+G(d,p) 66 66 C1[X(H16O8)] C1[X(H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 127.99519999999998 0 1 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.144,1.2647,-1.2327;1.1256,1.2689,-.2387;1.9939,1.6366,-1.4879;-2.0373,.9107,-1.3342;-.3571,2.1067,-1.6291;.9553,1.1916,1.4152;.0831,.7539,1.5044;.4837,-2.3553,.7765;.3998,-2.0366,-.1553;1.5906,.4843,1.649;.3997,-3.3129,.7396;-2.3193,.008,-1.0584;-3.2425,-.0738,-1.3159;-1.2803,2.4168,-1.7475;-1.4442,2.9748,-.9809;.1557,-1.31,-1.6858;.638,-.4648,-1.6036;-.7728,-1.0361,-1.5995;-1.399,-.3152,1.558;-.8731,-1.1217,1.4314;-1.8017,-.1659,.6811;2.555,-1.0257,1.9697;1.8813,-1.598,1.5463;2.4168,-1.1547,2.913; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5083824/Gau-27154.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5083824/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-solo/water/CONF8 #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 8h2O-solo CONF8 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 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 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 2 4 4 5 6 6 7 8 8 8 8 9 10 12 12 12 14 16 16 19 19 22 22 2 3 5 17 6 12 14 14 7 10 19 9 11 20 23 16 22 13 18 21 15 17 18 20 21 23 24 0.9941 0.9622 1.7662 1.8398 1.6644 0.9851 1.7356 0.981 0.98 0.9791 1.8282 0.9885 0.962 1.9472 1.7662 1.7117 1.8202 0.9619 1.9429 1.8232 0.9622 0.9765 0.9719 0.9711 0.9765 0.9801 0.9621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 2 3 3 5 2 2 7 9 9 9 11 11 20 4 4 4 13 13 18 4 4 5 9 9 17 12 7 7 20 8 10 10 23 1 1 1 1 1 1 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 14 14 14 16 16 16 18 19 19 19 20 22 22 22 3 5 17 5 17 17 7 10 10 11 20 23 20 23 23 13 18 21 18 21 21 5 15 15 17 18 18 16 20 21 21 19 23 24 24 106.2521 101.9283 101.5668 120.4553 123.5618 99.7415 101.672 101.7945 103.4802 106.1031 93.0743 109.8619 125.6423 120.8422 97.6535 106.1334 100.7514 105.8592 130.0671 121.3148 89.3349 96.1615 103.8435 104.3249 102.8044 100.1576 102.737 159.4989 92.4516 102.6287 103.484 161.3255 92.5244 101.9976 104.2746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 1 12 1 6 8 6 1 12 8 1 12 1 6 8 6 1 12 8 2 4 5 7 9 10 17 21 23 2 4 5 7 9 10 17 21 23 6 14 14 19 16 22 16 19 22 6 14 14 19 16 22 16 19 22 4 6 12 5 6 9 4 1 1 4 6 12 5 6 9 4 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.8742 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.1678 168.2518 180.4739 174.0835 170.5959 166.2621 173.7118 172.4757 177.5854 174.8333 176.7387 170.104 184.2522 183.1011 185.8082 186.1834 172.3443 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3 3 5 5 17 17 2 2 3 3 17 17 2 2 3 3 5 5 2 2 10 10 2 2 7 7 11 11 20 20 23 23 9 9 11 11 20 20 13 13 18 18 21 21 9 11 23 4 13 21 4 4 13 13 18 18 9 17 7 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 8 8 8 12 12 12 12 12 12 12 12 12 16 16 19 19 6 6 6 6 6 6 14 14 14 14 14 14 16 16 16 16 16 16 19 19 19 19 22 22 22 22 16 16 16 16 16 16 22 22 22 22 22 22 14 14 14 14 14 14 20 20 20 18 18 18 19 19 19 19 19 19 18 18 20 20 7 10 7 10 7 10 4 15 4 15 4 15 9 18 9 18 9 18 20 21 20 21 23 24 23 24 17 18 17 18 17 18 10 24 10 24 10 24 5 15 5 15 5 15 19 19 19 16 16 16 7 20 7 20 7 20 12 12 8 8 -176.9923 -70.8242 55.3092 161.4772 -46.361 59.8071 -75.998 27.9395 166.2406 -89.8219 26.9879 130.9255 -17.9971 83.1281 101.532 -157.3428 -121.1227 -19.9975 81.6097 -22.0177 -21.8827 -125.5101 -70.4687 -174.896 32.958 -71.4693 -155.7514 99.3627 76.5525 -28.3334 -21.0874 -125.9733 61.2408 162.5335 -172.8475 -71.5548 -33.4255 67.8672 -164.0394 90.4033 -26.3597 -131.917 64.2645 -41.2929 -40.9063 -153.2589 69.6128 51.3342 173.2919 -54.6857 -29.6552 -123.7196 -152.2854 113.6502 70.4931 -23.5713 77.8542 -27.8893 -40.0704 63.539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 280 A 272 A 416 280 497.0463771124 24 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= 272 RedAO= T EigKep= 2.27D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Berny optimization. local minimum Step number 21 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00155 0.00300 0.00324 0.00407 0.00554 0.00596 0.00755 0.00805 0.00987 0.01141 0.01575 0.01722 0.01851 0.02404 0.02778 0.03037 0.03292 0.03505 0.03829 0.04033 0.04191 0.04424 0.04514 0.04727 0.04846 0.05005 0.05127 0.05340 0.05437 0.05657 0.05728 0.06023 0.06204 0.06518 0.06594 0.06786 0.06839 0.07183 0.07376 0.07584 0.07740 0.07966 0.08678 0.09066 0.09170 0.09613 0.10830 0.11451 0.13392 0.43073 0.44258 0.45632 0.46611 0.47134 0.48484 0.49009 0.49993 0.50678 0.51060 0.52628 0.55007 0.55025 0.55060 0.55105 0.58484 -2.47846658e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 1.87311 1.82356 3.36494 3.48671 3.26371 1.86308 3.33563 1.85819 1.85535 1.85319 3.48845 1.86935 1.82315 3.58084 3.37897 3.29954 3.46954 1.82316 3.55415 3.46114 1.82378 1.84998 1.84667 1.84444 1.84930 1.85650 1.82347 1.85851 1.85051 1.77688 2.10403 2.19470 1.63365 1.76836 1.77414 1.80596 1.85587 1.59944 1.92121 2.20236 2.11566 1.69826 1.85815 1.70161 1.93550 2.22517 2.18372 1.49532 1.71562 1.94502 1.83677 1.82179 1.76182 1.80023 2.84877 1.62247 1.82108 1.81522 2.84407 1.62673 1.92050 1.83518 3.01810 2.99554 2.95901 3.15925 3.00187 2.94625 2.93084 3.03113 2.98129 3.07371 2.99427 3.17485 2.96711 3.23428 3.15833 3.25223 3.21677 3.05842 -3.07065 -1.22384 0.92467 2.77148 -0.74390 1.10290 -1.21191 0.76687 2.92818 -1.37622 0.57329 2.55207 -0.36895 1.41893 1.74706 -2.74824 -2.22467 -0.43680 1.42093 -0.40059 -0.38164 -2.20316 -1.31712 3.11420 0.47624 -1.37563 -2.69666 1.74294 1.36269 -0.48090 -0.31825 -2.16183 1.10127 3.02192 -2.98785 -1.06720 -0.52554 1.39511 -2.89173 1.49567 -0.59143 -2.48721 0.90276 -0.99302 -0.69898 -2.64830 1.22928 0.89833 2.94849 -1.03091 -0.43152 -2.09279 -2.72873 1.89318 1.23520 -0.42607 1.45685 -0.42382 -0.73430 1.10833 0.00001 0.00001 -0.00003 -0.00001 0.00000 -0.00000 -0.00001 0.00004 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00002 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00005 0.00001 -0.00028 0.00019 -0.00020 0.00002 -0.00005 0.00002 0.00007 -0.00000 -0.00094 0.00008 -0.00000 -0.00039 -0.00060 -0.00092 0.00031 0.00002 -0.00105 -0.00007 0.00001 -0.00001 0.00007 0.00002 -0.00001 0.00007 0.00002 -0.00008 0.00054 -0.00050 0.00051 -0.00039 -0.00006 0.00011 -0.00054 0.00001 0.00005 -0.00037 -0.00014 -0.00004 0.00005 0.00031 -0.00013 -0.00008 0.00051 -0.00102 0.00081 -0.00023 0.00038 -0.00010 -0.00005 -0.00012 0.00023 0.00005 0.00006 0.00004 0.00033 0.00008 -0.00011 -0.00022 -0.00046 -0.00016 0.00016 -0.00004 -0.00060 -0.00035 0.00014 0.00007 -0.00003 -0.00029 0.00035 0.00029 0.00002 -0.00008 0.00019 -0.00022 0.00026 -0.00009 -0.00011 -0.00023 0.00119 0.00115 0.00033 0.00028 0.00038 0.00034 0.00075 0.00065 -0.00008 -0.00017 0.00019 0.00010 -0.00025 -0.00000 -0.00115 -0.00090 -0.00076 -0.00051 -0.00004 -0.00016 0.00048 0.00036 0.00001 0.00033 0.00004 0.00037 0.00016 0.00005 0.00030 0.00018 0.00003 -0.00009 -0.00011 -0.00067 -0.00005 -0.00062 0.00020 -0.00037 0.00103 0.00093 -0.00027 -0.00037 -0.00054 -0.00064 -0.00038 -0.00014 -0.00056 -0.00008 -0.00089 -0.00058 0.00040 0.00031 -0.00097 -0.00106 0.00019 0.00009 0.00041 0.00045 0.00010 0.00047 0.00002 0.00001 -0.00044 -0.00020 -0.00000 0.00000 0.00000 0.00005 0.00003 0.00001 -0.00026 0.00000 0.00000 -0.00004 -0.00044 0.00002 -0.00003 0.00000 -0.00012 0.00007 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00004 0.00001 -0.00002 -0.00013 -0.00000 0.00018 -0.00020 0.00014 0.00006 -0.00022 -0.00000 -0.00003 -0.00027 0.00014 0.00005 -0.00005 0.00012 0.00004 0.00014 -0.00001 -0.00023 0.00014 -0.00009 0.00035 -0.00002 -0.00004 -0.00015 0.00007 -0.00002 0.00017 -0.00005 0.00006 0.00004 0.00000 0.00004 -0.00014 -0.00005 -0.00007 -0.00029 -0.00021 -0.00004 0.00014 0.00001 -0.00008 -0.00011 0.00000 0.00009 -0.00018 -0.00030 0.00006 -0.00025 0.00006 0.00001 -0.00014 -0.00014 0.00041 0.00039 0.00033 0.00030 0.00020 0.00017 -0.00024 -0.00020 -0.00019 -0.00015 -0.00022 -0.00018 -0.00007 -0.00003 -0.00022 -0.00019 0.00004 0.00008 -0.00015 -0.00019 0.00006 0.00002 0.00003 0.00008 0.00005 0.00011 0.00026 0.00027 0.00027 0.00028 0.00017 0.00018 -0.00024 -0.00040 -0.00014 -0.00030 0.00001 -0.00015 0.00064 0.00058 0.00045 0.00038 0.00034 0.00028 -0.00025 -0.00002 -0.00014 0.00009 0.00015 0.00012 -0.00009 -0.00005 -0.00026 -0.00023 0.00003 0.00007 -0.00035 -0.00021 0.00012 0.00017 0.00006 0.00002 -0.00072 -0.00002 -0.00021 0.00002 -0.00005 0.00007 0.00009 0.00000 -0.00120 0.00009 0.00000 -0.00044 -0.00103 -0.00090 0.00029 0.00002 -0.00116 0.00000 0.00002 0.00001 0.00007 0.00003 -0.00002 0.00011 0.00003 -0.00010 0.00041 -0.00050 0.00068 -0.00059 0.00008 0.00017 -0.00076 0.00001 0.00002 -0.00063 -0.00000 0.00001 -0.00000 0.00043 -0.00009 0.00005 0.00050 -0.00125 0.00095 -0.00032 0.00073 -0.00012 -0.00009 -0.00027 0.00030 0.00003 0.00023 -0.00001 0.00039 0.00012 -0.00010 -0.00018 -0.00060 -0.00020 0.00009 -0.00033 -0.00081 -0.00039 0.00028 0.00008 -0.00011 -0.00039 0.00035 0.00039 -0.00015 -0.00038 0.00025 -0.00047 0.00032 -0.00008 -0.00025 -0.00037 0.00160 0.00153 0.00065 0.00058 0.00058 0.00051 0.00051 0.00045 -0.00027 -0.00032 -0.00003 -0.00008 -0.00032 -0.00003 -0.00137 -0.00109 -0.00071 -0.00043 -0.00019 -0.00035 0.00054 0.00038 0.00003 0.00041 0.00010 0.00047 0.00042 0.00032 0.00056 0.00046 0.00020 0.00009 -0.00034 -0.00107 -0.00019 -0.00092 0.00020 -0.00052 0.00167 0.00150 0.00018 0.00001 -0.00019 -0.00036 -0.00063 -0.00015 -0.00069 0.00001 -0.00074 -0.00046 0.00031 0.00025 -0.00123 -0.00129 0.00022 0.00016 0.00005 0.00024 0.00022 0.00064 1.87317 1.82358 3.36421 3.48670 3.26350 1.86310 3.33558 1.85827 1.85544 1.85319 3.48725 1.86944 1.82315 3.58041 3.37794 3.29864 3.46983 1.82318 3.55299 3.46114 1.82380 1.85000 1.84674 1.84447 1.84927 1.85661 1.82350 1.85842 1.85092 1.77638 2.10471 2.19411 1.63373 1.76854 1.77338 1.80596 1.85589 1.59881 1.92120 2.20237 2.11566 1.69869 1.85807 1.70166 1.93600 2.22392 2.18467 1.49500 1.71635 1.94490 1.83668 1.82152 1.76212 1.80026 2.84900 1.62247 1.82147 1.81534 2.84397 1.62655 1.91990 1.83498 3.01819 2.99521 2.95821 3.15886 3.00215 2.94633 2.93073 3.03074 2.98164 3.07410 2.99412 3.17448 2.96736 3.23381 3.15864 3.25215 3.21652 3.05805 -3.06904 -1.22231 0.92532 2.77206 -0.74332 1.10342 -1.21140 0.76732 2.92792 -1.37655 0.57327 2.55199 -0.36926 1.41890 1.74569 -2.74933 -2.22539 -0.43723 1.42074 -0.40094 -0.38110 -2.20278 -1.31709 3.11461 0.47633 -1.37515 -2.69624 1.74326 1.36325 -0.48044 -0.31806 -2.16174 1.10093 3.02085 -2.98804 -1.06812 -0.52534 1.39459 -2.89006 1.49718 -0.59125 -2.48720 0.90257 -0.99339 -0.69961 -2.64845 1.22859 0.89835 2.94776 -1.03136 -0.43121 -2.09254 -2.72996 1.89189 1.23542 -0.42591 1.45690 -0.42358 -0.73408 1.10897 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000009 0.001731 0.000512 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.026350e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 2 4 4 5 6 6 7 8 8 8 8 9 10 12 12 12 14 16 16 19 19 22 22 2 3 5 17 6 12 14 14 7 10 19 9 11 20 23 16 22 13 18 21 15 17 18 20 21 23 24 0.9912 0.965 1.7806 1.8451 1.7271 0.9859 1.7651 0.9833 0.9818 0.9807 1.846 0.9892 0.9648 1.8949 1.7881 1.746 1.836 0.9648 1.8808 1.8316 0.9651 0.979 0.9772 0.976 0.9786 0.9824 0.9649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 2 3 3 5 2 2 7 9 9 9 11 11 20 4 4 4 13 13 18 4 4 5 9 9 17 12 7 7 20 8 10 10 23 1 1 1 1 1 1 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 14 14 14 16 16 16 18 19 19 19 20 22 22 22 3 5 17 5 17 17 7 10 10 11 20 23 20 23 23 13 18 21 18 21 21 5 15 15 17 18 18 16 20 21 21 19 23 24 24 106.4849 106.0263 101.8077 120.5519 125.7472 93.6012 101.3197 101.6509 103.4738 106.3334 91.6414 110.077 126.1857 121.2184 97.3029 106.4644 97.495 110.8958 127.493 125.1178 85.6757 98.2977 111.4413 105.2393 104.3807 100.9446 103.1458 163.2226 92.961 104.3399 104.0043 162.9535 93.205 110.0365 105.1483 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 1 12 1 6 8 6 1 12 8 1 12 1 6 8 6 1 12 2 4 5 7 9 10 17 21 23 2 4 5 7 9 10 17 21 6 14 14 19 16 22 16 19 22 6 14 14 19 16 22 16 19 4 6 12 5 6 9 4 1 1 4 6 12 5 6 9 4 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 172.9242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.6319 169.539 181.0119 171.9945 168.8079 167.9249 173.671 170.8152 176.1107 171.5592 181.9057 170.003 185.3109 180.9587 186.3392 184.3076 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 3 3 5 5 17 17 2 2 3 3 17 17 2 2 3 3 5 5 2 2 10 10 2 2 7 7 11 11 20 20 23 23 9 9 11 11 20 20 13 13 18 18 21 21 9 11 23 4 13 21 4 4 13 13 18 18 9 17 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 8 8 8 12 12 12 12 12 12 12 12 12 16 16 19 6 6 6 6 6 6 14 14 14 14 14 14 16 16 16 16 16 16 19 19 19 19 22 22 22 22 16 16 16 16 16 16 22 22 22 22 22 22 14 14 14 14 14 14 20 20 20 18 18 18 19 19 19 19 19 19 18 18 20 7 10 7 10 7 10 4 15 4 15 4 15 9 18 9 18 9 18 20 21 20 21 23 24 23 24 17 18 17 18 17 18 10 24 10 24 10 24 5 15 5 15 5 15 19 19 19 16 16 16 7 20 7 20 7 20 12 12 8 -175.935 -70.1208 52.9798 158.7941 -42.6226 63.1917 -69.4374 43.9384 167.7726 -78.8516 32.8474 146.2231 -21.139 81.2989 100.0993 -157.4628 -127.4645 -25.0266 81.4133 -22.9521 -21.8663 -126.2317 -75.4656 178.4306 27.2863 -78.8175 -154.5072 99.8632 78.0762 -27.5533 -18.2344 -123.864 63.0981 173.1431 -171.1912 -61.1462 -30.1111 79.9339 -165.6839 85.6958 -33.8867 -142.5069 51.7243 -56.896 -40.0489 -151.7363 70.4326 51.4708 168.9363 -59.0668 -24.7242 -119.9079 -156.345 108.4713 70.7716 -24.4121 83.4713 -24.283 -42.0726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0225989772 PCM SMD-Coulomb. 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1.2056419 0.7027972 0.6194284 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 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= 272 RedAO= T EigKep= 2.37D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 8.46851920e-02 -7.05699672e-01 -2.74274419e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.001405411 -0.001321225 -0.001725141 0.000513373 0.000325032 0.000416009 0.002405465 0.001169866 -0.000988747 0.000300776 0.001163422 -0.000892875 0.002668673 -0.001266410 0.000217015 0.000218342 0.002488499 0.000946985 -0.002066344 -0.000585397 0.000332201 -0.000357544 0.001808740 0.002205262 -0.000232550 -0.000061134 -0.001454582 0.001593367 -0.001192350 0.000769365 -0.000089287 -0.002895189 0.000207609 0.001994338 -0.002292315 0.001250309 -0.002752703 -0.000648747 -0.000751342 -0.001560490 -0.000002595 -0.002357655 -0.000991373 0.002797081 0.002082065 0.000951836 -0.002187933 -0.001058821 0.001540816 0.002868859 -0.000155420 -0.003740261 0.001267016 0.000398051 -0.000445337 0.001727802 0.002494092 0.002533709 -0.003218268 -0.000147100 -0.001691451 0.000300349 -0.002755916 0.002130027 0.001744601 -0.001119219 -0.002296785 -0.001597225 -0.001425187 0.000778814 -0.000392480 0.003513045 0.003740261 0.001682832 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -611.844958012333 -611.844959145556 -0.000001133223 -611.844959137028 0.000000008528 -611.844959164634 -0.000000027606 -611.844959164916 -0.000000000281 -611.844959164939 -0.000000000023 -611.844959165 6 6.097396785066e+02 -2.433708400900e+03 7.186605864870e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 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) PT7906S Thu May 4 15:54:55 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 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.785130 0.430107 0.345101 0.418802 0.409012 -0.755412 0.364267 -0.774928 0.418784 0.384912 0.348302 -0.783114 0.353993 -0.711692 0.310198 -0.680082 0.361750 0.333355 -0.729089 0.347803 0.396508 -0.725199 0.408972 0.312778 -0.00000 -19.12817 -19.12817 -19.12790 -19.12490 -19.12266 -19.11657 -19.11357 -19.11344 -1.02810 -1.02058 -1.01691 -1.01037 -1.00782 -1.00338 -0.99526 -0.99081 -0.54416 -0.54098 -0.53837 -0.53062 -0.53008 -0.52266 -0.52013 -0.51813 -0.44044 -0.42482 -0.41570 -0.40654 -0.39841 -0.38898 -0.38677 -0.36830 -0.32926 -0.32849 -0.32689 -0.32432 -0.31987 -0.31947 -0.31742 -0.31285 0.00696 0.03749 0.05026 0.06471 0.07677 0.07963 0.10322 0.10602 0.11365 0.12359 0.13158 0.14243 0.14579 0.15244 0.15922 0.16421 0.17408 0.17702 0.17895 0.18971 0.19973 0.20347 0.21196 0.21942 0.22650 0.22970 0.23637 0.23825 0.25233 0.25817 0.26498 0.27066 0.27338 0.27500 0.28453 0.28664 0.29019 0.29359 0.29979 0.32706 0.34142 0.36625 0.38358 0.43799 0.44914 0.46481 0.46739 0.50299 0.50750 0.51695 0.53359 0.54225 0.54666 0.55420 0.56719 0.57761 0.59509 0.60808 0.61400 0.63198 0.64479 0.65640 0.66934 0.67496 0.91516 0.93600 0.94980 0.96096 0.97855 0.98405 0.99855 1.01799 1.02586 1.02851 1.03343 1.03986 1.05814 1.06194 1.06826 1.07466 1.08057 1.09112 1.09743 1.10072 1.10697 1.11248 1.12170 1.13350 1.21052 1.23784 1.24827 1.25621 1.27450 1.28856 1.29460 1.30139 1.33103 1.34421 1.35624 1.36270 1.38099 1.39690 1.41191 1.41654 1.42160 1.44231 1.46972 1.49276 1.49949 1.51698 1.54464 1.56111 1.58863 1.59264 1.60290 1.61024 1.62045 1.65402 1.68316 1.70075 1.70971 1.73685 1.74228 1.76816 1.77744 1.80320 1.83856 1.85481 2.01992 2.02731 2.04418 2.05613 2.06654 2.18114 2.24098 2.25518 2.28492 2.30776 2.32804 2.34206 2.36728 2.37117 2.42967 2.45000 2.51947 2.53824 2.56046 2.59134 2.59976 2.66238 2.68034 2.70323 2.70948 2.71574 2.74401 2.75994 2.78449 2.81574 2.83499 2.86515 3.06899 3.06977 3.07771 3.09391 3.09830 3.10506 3.11933 3.12142 3.13256 3.14897 3.16253 3.16809 3.17534 3.18172 3.18473 3.19344 3.30159 3.30389 3.32162 3.32610 3.32976 3.35297 3.36118 3.38822 3.67772 3.68435 3.69880 3.71867 3.72895 3.72927 3.74931 3.76576 3.89911 3.90305 3.91492 3.92649 3.93678 3.93865 3.94236 3.95519 4.99739 5.00548 5.00866 5.01354 5.02925 5.03638 5.05144 5.07321 5.36103 5.37758 5.39138 5.43838 5.45027 5.46903 5.47875 5.49554 5.64751 5.65251 5.66783 5.67166 5.68177 5.69893 5.74203 5.74782 49.87208 49.87828 49.90516 49.90908 49.92363 49.93559 49.94721 49.97543 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 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.769497 0.411741 0.347151 0.413020 0.414723 -0.743013 0.357930 -0.760630 0.408591 0.380975 0.349562 -0.769197 0.355760 -0.729066 0.318881 -0.697200 0.366004 0.341376 -0.730331 0.349519 0.390738 -0.738144 0.410646 0.320459 -0.00000 1.90514627e-01 -5.78933715e-01 1.90096348e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4842 -1.4715 0.4832 1.6227 -42.4051 -44.3679 -67.0574 5.5787 -7.1461 0.6182 8.8717 6.9089 -15.7806 5.5787 -7.1461 0.6182 -40.1933 -10.6916 8.7820 19.8403 -37.3632 -42.3634 7.3440 14.0472 23.3185 10.4284 -1142.1672 -513.9862 -513.2229 -10.9758 -16.1483 33.3254 28.4132 -33.7842 10.8363 -244.8829 -267.4029 -183.2913 -54.5568 -39.3429 26.9264 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -611.8449592 7.75E-9 2.172E-5 1.8100395,7.7481337,-9.5581733,-0.0044755,4.0639277,-7.453991 C01 [X(H16O8)] -0.4004272 -0.4172416 -0.2704888 -0.000058134 0.000022558 -0.000024963 0.000006331 0.000001415 0.000009829 0.000022748 -0.000016261 0.000009524 -0.000030616 0.000010195 -0.000011259 0.000071531 0.000003074 0.000009468 -0.000003087 0.000025619 0.000018050 -0.000033815 -0.000024441 0.000003160 0.000041187 0.000018438 0.000028752 -0.000020097 0.000010134 0.000015470 0.000005159 -0.000000490 -0.000003156 0.000009873 -0.000004874 -0.000003728 0.000000992 0.000011601 0.000015316 0.000007330 -0.000021513 -0.000034659 -0.000036705 -0.000038056 -0.000011014 0.000005628 0.000006645 0.000009916 -0.000018967 -0.000039658 -0.000012363 0.000025576 0.000021189 0.000004329 0.000023325 0.000024089 -0.000005777 0.000003171 0.000014273 -0.000017056 -0.000002072 -0.000007973 -0.000017989 0.000006831 -0.000006333 0.000014215 0.000022521 0.000028002 -0.000010294 -0.000029980 -0.000040707 -0.000006945 -0.000018729 0.000003074 0.000021172 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1762,1.3288,-1.1746;1.1663,1.3276,-.1834;2.0244,1.7051,-1.4394;-2.1028,.9067,-1.3556;-.3505,2.0931,-1.6805;.9541,1.1848,1.5246;.0861,.7285,1.5735;.4766,-2.3894,.7833;.3791,-2.0487,-.1403;1.5967,.4778,1.7456;.393,-3.349,.7286;-2.3824,.0238,-1.0177;-3.2859,-.1137,-1.3266;-1.266,2.3509,-1.93;-1.4714,3.1188,-1.3827;.0851,-1.2131,-1.645;.5857,-.3761,-1.5601;-.8424,-.9308,-1.5223;-1.3832,-.389,1.5701;-.8396,-1.1865,1.4243;-1.807,-.2294,.7026;2.5877,-1.0533,1.9567;1.8869,-1.6255,1.5736;2.6282,-1.2949,2.89; Gaussian 16 GINC-CIBELES2-212 LAMSABHI Optimization 8h2O-solo CONF8 water EM64L-G16RevC.01 66 C1[X(H16O8)] 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 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1762,1.3288,-1.1745;1.1663,1.3276,-.1834;2.0244,1.7051,-1.4394;-2.1028,.9067,-1.3556;-.3505,2.093,-1.6805;.9541,1.1848,1.5246;.0861,.7285,1.5735;.4766,-2.3894,.7833;.3791,-2.0487,-.1403;1.5967,.4778,1.7456;.393,-3.349,.7286;-2.3824,.0238,-1.0177;-3.2859,-.1137,-1.3266;-1.266,2.3509,-1.93;-1.4714,3.1188,-1.3827;.0851,-1.2131,-1.645;.5857,-.3761,-1.5601;-.8424,-.9308,-1.5223;-1.3832,-.389,1.5701;-.8396,-1.1865,1.4243;-1.807,-.2294,.7026;2.5877,-1.0533,1.9567;1.8869,-1.6255,1.5736;2.6282,-1.2949,2.89; Optimization 8h2O-solo CONF8 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 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 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 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/8H2O/8h2O-solo/water/CONF8/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 2 4 4 5 6 6 7 8 8 8 8 9 10 12 12 12 14 16 16 19 19 22 22 2 3 5 17 6 12 14 14 7 10 19 9 11 20 23 16 22 13 18 21 15 17 18 20 21 23 24 0.9912 0.965 1.7806 1.8451 1.7271 0.9859 1.7651 0.9833 0.9818 0.9807 1.846 0.9892 0.9648 1.8949 1.7881 1.746 1.836 0.9648 1.8808 1.8316 0.9651 0.979 0.9772 0.976 0.9786 0.9824 0.9649 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 2 3 3 5 2 2 7 9 9 9 11 11 20 4 4 4 13 13 18 4 4 5 9 9 17 12 7 7 20 8 10 10 23 1 1 1 1 1 1 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 14 14 14 16 16 16 18 19 19 19 20 22 22 22 3 5 17 5 17 17 7 10 10 11 20 23 20 23 23 13 18 21 18 21 21 5 15 15 17 18 18 16 20 21 21 19 23 24 24 106.4849 106.0263 101.8077 120.5519 125.7472 93.6012 101.3197 101.6509 103.4738 106.3334 91.6414 110.077 126.1857 121.2184 97.3029 106.4644 97.495 110.8958 127.493 125.1178 85.6757 98.2977 111.4413 105.2393 104.3807 100.9446 103.1458 163.2226 92.961 104.3399 104.0043 162.9535 93.205 110.0365 105.1483 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 1 12 1 6 8 6 1 12 8 1 12 1 6 8 6 1 12 8 2 4 5 7 9 10 17 21 23 2 4 5 7 9 10 17 21 23 6 14 14 19 16 22 16 19 22 6 14 14 19 16 22 16 19 22 4 6 12 5 6 9 4 1 1 4 6 12 5 6 9 4 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.9242 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.6319 169.539 181.0119 171.9945 168.8079 167.9249 173.671 170.8152 176.1107 171.5592 181.9057 170.003 185.3109 180.9587 186.3392 184.3076 175.2346 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3 3 5 5 17 17 2 2 3 3 17 17 2 2 3 3 5 5 2 2 10 10 2 2 7 7 11 11 20 20 23 23 9 9 11 11 20 20 13 13 18 18 21 21 9 11 23 4 13 21 4 4 13 13 18 18 9 17 7 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 8 8 8 12 12 12 12 12 12 12 12 12 16 16 19 19 6 6 6 6 6 6 14 14 14 14 14 14 16 16 16 16 16 16 19 19 19 19 22 22 22 22 16 16 16 16 16 16 22 22 22 22 22 22 14 14 14 14 14 14 20 20 20 18 18 18 19 19 19 19 19 19 18 18 20 20 7 10 7 10 7 10 4 15 4 15 4 15 9 18 9 18 9 18 20 21 20 21 23 24 23 24 17 18 17 18 17 18 10 24 10 24 10 24 5 15 5 15 5 15 19 19 19 16 16 16 7 20 7 20 7 20 12 12 8 8 -175.935 -70.1208 52.9798 158.7941 -42.6226 63.1917 -69.4374 43.9384 167.7726 -78.8516 32.8474 146.2231 -21.139 81.2989 100.0993 -157.4628 -127.4645 -25.0266 81.4133 -22.9521 -21.8663 -126.2317 -75.4656 178.4306 27.2863 -78.8175 -154.5072 99.8632 78.0762 -27.5533 -18.2344 -123.864 63.0981 173.1431 -171.1912 -61.1462 -30.1111 79.9339 -165.6839 85.6958 -33.8867 -142.5069 51.7243 -56.896 -40.0489 -151.7363 70.4326 51.4708 168.9363 -59.0668 -24.7242 -119.9079 -156.345 108.4713 70.7716 -24.4121 83.4713 -24.283 -42.0726 63.5026 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00029 0.00038 0.00072 0.00084 0.00098 0.00123 0.00151 0.00157 0.00228 0.00274 0.00352 0.00404 0.00425 0.00497 0.00514 0.00565 0.00628 0.00712 0.00763 0.00788 0.00818 0.00899 0.00947 0.01026 0.01052 0.01139 0.01162 0.01178 0.01242 0.01270 0.01313 0.01332 0.01409 0.01432 0.01490 0.01572 0.01683 0.01753 0.01788 0.01872 0.01913 0.02029 0.04154 0.04315 0.04601 0.04793 0.05056 0.05111 0.05550 0.06195 0.37597 0.38539 0.39970 0.41684 0.42440 0.43258 0.44479 0.44973 0.45869 0.46642 0.46957 0.52698 0.52707 0.52730 0.52792 0.52838 Angle between quadratic step and forces= 67.58 degrees. 1 2 3 0.00236869 0.00001260 0.00000000 0.00001471 0.00000634 0.00000634 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 1.87311 1.82356 3.36494 3.48671 3.26371 1.86308 3.33563 1.85819 1.85535 1.85319 3.48845 1.86935 1.82315 3.58084 3.37897 3.29954 3.46954 1.82316 3.55415 3.46114 1.82378 1.84998 1.84667 1.84444 1.84930 1.85650 1.82347 1.85851 1.85051 1.77688 2.10403 2.19470 1.63365 1.76836 1.77414 1.80596 1.85587 1.59944 1.92121 2.20236 2.11566 1.69826 1.85815 1.70161 1.93550 2.22517 2.18372 1.49532 1.71562 1.94502 1.83677 1.82179 1.76182 1.80023 2.84877 1.62247 1.82108 1.81522 2.84407 1.62673 1.92050 1.83518 3.01810 2.99554 2.95901 3.15925 3.00187 2.94625 2.93084 3.03113 2.98129 3.07371 2.99427 3.17485 2.96711 3.23428 3.15833 3.25223 3.21677 3.05842 -3.07065 -1.22384 0.92467 2.77148 -0.74390 1.10290 -1.21191 0.76687 2.92818 -1.37622 0.57329 2.55207 -0.36895 1.41893 1.74706 -2.74824 -2.22467 -0.43680 1.42093 -0.40059 -0.38164 -2.20316 -1.31712 3.11420 0.47624 -1.37563 -2.69666 1.74294 1.36269 -0.48090 -0.31825 -2.16183 1.10127 3.02192 -2.98785 -1.06720 -0.52554 1.39511 -2.89173 1.49567 -0.59143 -2.48721 0.90276 -0.99302 -0.69898 -2.64830 1.22928 0.89833 2.94849 -1.03091 -0.43152 -2.09279 -2.72873 1.89318 1.23520 -0.42607 1.45685 -0.42382 -0.73430 1.10833 0.00001 0.00001 -0.00003 -0.00001 0.00000 -0.00000 -0.00001 0.00004 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00002 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00122 -0.00004 0.00052 0.00002 -0.00041 0.00011 0.00009 0.00002 -0.00089 0.00007 0.00002 0.00028 -0.00201 -0.00039 0.00037 0.00002 -0.00225 0.00140 0.00002 0.00007 0.00018 -0.00001 -0.00020 0.00018 0.00003 -0.00013 -0.00096 -0.00107 0.00415 -0.00327 0.00077 0.00058 -0.00141 0.00008 -0.00013 -0.00214 0.00051 0.00056 -0.00092 0.00183 0.00015 -0.00029 0.00114 -0.00958 0.00816 -0.00145 0.00208 0.00025 -0.00015 -0.00059 0.00107 -0.00035 0.00375 0.00014 0.00051 0.00018 -0.00043 -0.00028 -0.00235 -0.00014 0.00020 -0.00147 -0.00111 -0.00016 0.00058 0.00033 -0.00206 -0.00175 -0.00018 0.00036 -0.00027 -0.00150 0.00096 -0.00116 0.00041 0.00030 -0.00068 -0.00053 0.00601 0.00600 0.00174 0.00173 0.00130 0.00129 -0.00031 0.00037 -0.00209 -0.00142 -0.00133 -0.00066 -0.00170 -0.00106 -0.00512 -0.00448 -0.00068 -0.00003 -0.00107 -0.00141 0.00013 -0.00021 -0.00094 -0.00043 -0.00051 0.00000 0.00415 0.00423 0.00419 0.00427 0.00270 0.00278 -0.00131 -0.00401 -0.00171 -0.00441 0.00037 -0.00233 0.01466 0.01404 0.00319 0.00257 0.00139 0.00077 -0.00718 -0.00549 -0.00683 0.00008 -0.00523 -0.00091 0.00032 0.00024 -0.01066 -0.01074 -0.00063 -0.00071 -0.00120 -0.00080 0.00666 0.00725 0.00002 0.00003 -0.00123 -0.00004 0.00052 0.00003 -0.00041 0.00011 0.00009 0.00002 -0.00089 0.00008 0.00002 0.00028 -0.00201 -0.00039 0.00037 0.00002 -0.00224 0.00140 0.00002 0.00007 0.00018 -0.00001 -0.00020 0.00018 0.00003 -0.00013 -0.00096 -0.00107 0.00415 -0.00328 0.00077 0.00058 -0.00141 0.00008 -0.00013 -0.00214 0.00052 0.00056 -0.00092 0.00183 0.00010 -0.00030 0.00113 -0.00956 0.00815 -0.00145 0.00208 0.00025 -0.00016 -0.00059 0.00107 -0.00035 0.00375 0.00014 0.00051 0.00018 -0.00043 -0.00028 -0.00235 -0.00014 0.00020 -0.00145 -0.00111 -0.00016 0.00058 0.00033 -0.00206 -0.00175 -0.00018 0.00036 -0.00027 -0.00151 0.00095 -0.00116 0.00041 0.00030 -0.00068 -0.00053 0.00601 0.00600 0.00174 0.00173 0.00130 0.00129 -0.00031 0.00037 -0.00209 -0.00142 -0.00133 -0.00066 -0.00171 -0.00106 -0.00512 -0.00447 -0.00068 -0.00003 -0.00107 -0.00141 0.00013 -0.00021 -0.00094 -0.00043 -0.00051 0.00000 0.00415 0.00423 0.00419 0.00427 0.00270 0.00278 -0.00131 -0.00401 -0.00171 -0.00441 0.00037 -0.00232 0.01466 0.01403 0.00320 0.00258 0.00139 0.00077 -0.00718 -0.00549 -0.00683 0.00007 -0.00523 -0.00091 0.00033 0.00025 -0.01069 -0.01077 -0.00063 -0.00070 -0.00120 -0.00080 0.00666 0.00725 1.87313 1.82360 3.36371 3.48667 3.26423 1.86311 3.33522 1.85830 1.85544 1.85321 3.48756 1.86943 1.82317 3.58113 3.37696 3.29915 3.46992 1.82318 3.55191 3.46254 1.82380 1.85006 1.84685 1.84443 1.84910 1.85668 1.82350 1.85838 1.84955 1.77581 2.10818 2.19143 1.63442 1.76894 1.77273 1.80604 1.85574 1.59731 1.92172 2.20292 2.11474 1.70008 1.85825 1.70131 1.93662 2.21561 2.19187 1.49387 1.71770 1.94526 1.83662 1.82119 1.76289 1.79989 2.85252 1.62262 1.82159 1.81540 2.84364 1.62645 1.91815 1.83504 3.01830 2.99409 2.95790 3.15909 3.00245 2.94659 2.92878 3.02938 2.98110 3.07407 2.99400 3.17335 2.96807 3.23312 3.15874 3.25253 3.21609 3.05789 -3.06464 -1.21784 0.92641 2.77321 -0.74260 1.10420 -1.21222 0.76724 2.92610 -1.37764 0.57196 2.55142 -0.37065 1.41787 1.74195 -2.75272 -2.22535 -0.43683 1.41986 -0.40200 -0.38151 -2.20337 -1.31806 3.11377 0.47573 -1.37563 -2.69251 1.74717 1.36688 -0.47662 -0.31555 -2.15905 1.09996 3.01790 -2.98956 -1.07161 -0.52516 1.39278 -2.87708 1.50971 -0.58824 -2.48464 0.90415 -0.99225 -0.70616 -2.65379 1.22245 0.89841 2.94326 -1.03182 -0.43119 -2.09254 -2.73942 1.88241 1.23457 -0.42678 1.45565 -0.42462 -0.72765 1.11558 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000009 0.015996 0.002370 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.909012e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 280 A 272 A 272 416 280 40 40 493.4760740264 24 24 24 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) -0.0221674396 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.991205 0.000000 0.964988 1.567331 0.000000 3.311035 3.498343 4.204588 0.000000 1.780648 2.264452 2.418429 2.140935 0.000000 2.712141 1.727081 3.194071 4.209285 3.577656 0.000000 3.016708 2.147653 3.713300 3.661048 3.555436 0.981807 0.000000 4.260064 3.902137 4.909289 4.700347 5.181404 3.681451 3.240193 0.000000 3.621168 3.467134 4.299493 4.046161 4.478668 3.682147 3.276568 0.989219 0.000000 3.070591 2.151415 3.440032 4.846472 4.258970 0.980665 1.540884 3.225164 3.379679 0.000000 5.110587 4.827100 5.736373 5.355845 5.997751 4.637279 4.175481 0.964771 1.564010 4.138549 0.000000 3.793583 3.871584 4.735454 0.985899 2.974872 4.352434 3.647571 4.152216 3.562366 4.865717 4.704070 0.000000 4.692005 4.817357 5.614342 1.562674 3.689452 5.272000 4.526730 4.877260 4.310918 5.799048 5.312852 0.964776 0.000000 2.753097 3.164440 3.388894 1.765140 0.983314 4.268840 4.090832 5.733164 5.026479 5.021325 6.504593 2.737529 3.243221 0.000000 3.202618 3.406425 3.771262 2.300563 1.548295 4.251523 4.108297 6.231087 5.627639 5.116064 7.054515 3.246890 3.707402 0.965102 0.000000 2.805983 3.124210 3.509874 3.060149 3.334948 4.068398 3.758831 2.726405 1.746040 4.079249 3.207942 2.830484 3.560052 3.822155 4.610515 0.000000 1.845089 2.266123 2.532967 2.985917 2.643442 3.476809 3.360016 3.091410 2.203657 3.560805 3.756826 3.043600 3.887550 3.316949 4.059239 0.978970 0.000000 3.049854 3.305730 3.895286 2.234513 3.067690 4.121518 3.633114 3.030327 2.156735 4.314202 3.527132 1.880775 2.583987 3.333938 4.100518 0.977215 1.532474 0.000000 4.127278 3.538539 5.005412 3.279744 4.218211 2.818117 1.846007 2.842494 2.964025 3.108336 3.553136 2.804557 3.476695 4.446490 4.585959 3.629270 3.697963 3.185709 0.000000 4.140582 3.595700 4.976429 3.702059 4.542494 2.974984 2.132260 1.894900 2.162542 2.967938 2.584593 3.131799 3.834449 4.893459 5.178155 3.205660 3.405155 2.957651 0.976037 0.000000 3.853760 3.471305 4.796934 2.369534 3.632429 3.209307 2.293527 3.144383 2.966317 3.629514 3.817424 1.831556 2.513643 3.725756 3.958725 3.171545 3.296434 2.524367 0.978606 1.540326 0.000000 4.179907 3.502743 4.411308 6.067456 5.635727 2.804402 3.095097 2.760172 3.204022 1.836003 3.405099 5.891384 6.794297 6.445591 6.710705 4.388649 4.102978 4.887050 4.044552 3.470954 4.643792 0.000000 4.097072 3.511068 4.493371 5.559780 5.424311 2.961545 2.963877 1.788075 2.321672 2.130198 2.432329 5.259485 6.120126 6.166701 6.521224 3.711615 3.615894 4.185258 3.496091 2.765727 4.043891 0.982419 0.000000 5.051036 4.296580 5.301735 6.727219 6.421853 3.288760 3.505658 3.204034 3.848313 2.348617 3.726549 6.489624 7.358860 7.189506 7.385312 5.200024 4.981948 5.625465 4.319046 3.766442 5.058791 0.964938 1.546511 0.000000 H16O8 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 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.7781,1.7718,.9007;.1527,1.7688,.1317;.6483,2.6126,1.356;2.574,-.7079,-.3598;2.3732,1.3378,.2388;-.884,1.5293,-1.2287;-.6462,.6142,-1.4935;-1.9619,-1.4766,.6032;-1.144,-1.2888,1.1269;-1.7573,1.4222,-.7957;-2.369,-2.2535,1.005;2.0697,-1.5547,-.387;2.7186,-2.2551,-.5257;3.1931,.927,-.1162;3.3559,1.3716,-.9572;.41,-.8611,1.7984;.494,.0987,1.6248;1.0125,-1.2596,1.1403;-.3651,-1.1947,-1.7314;-.994,-1.4367,-1.0254;.5134,-1.358,-1.3323;-3.2468,.925,.1557;-2.8901,.0311,.3529;-3.9873,.7743,-.4443; 1.2056419 0.7027972 0.6194284 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= 272 RedAO= T EigKep= 2.37D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.844959164927 -611.844959165 1 6.097396717364e+02 -2.433708380088e+03 7.186605724453e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 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= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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. 7314 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=700369286. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.24D-14 1.33D-09 XBig12= 3.49D+01 1.28D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.24D-14 1.33D-09 XBig12= 1.24D+00 1.55D-01. 72 vectors produced by pass 2 Test12= 1.24D-14 1.33D-09 XBig12= 1.24D-02 1.05D-02. 72 vectors produced by pass 3 Test12= 1.24D-14 1.33D-09 XBig12= 3.21D-05 6.08D-04. 72 vectors produced by pass 4 Test12= 1.24D-14 1.33D-09 XBig12= 4.58D-08 2.34D-05. 45 vectors produced by pass 5 Test12= 1.24D-14 1.33D-09 XBig12= 4.91D-11 7.42D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.33D-09 XBig12= 3.43D-14 2.28D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 408 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 91.265 -0.342 88.335 -0.855 0.664 83.890 84.491 -0.713 82.663 -1.030 0.545 77.572 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3115.600S Thu May 4 16:01:26 2023 -19.12817 -19.12817 -19.12790 -19.12490 -19.12266 -19.11657 -19.11357 -19.11344 -1.02810 -1.02058 -1.01691 -1.01037 -1.00782 -1.00338 -0.99526 -0.99081 -0.54416 -0.54098 -0.53837 -0.53062 -0.53008 -0.52266 -0.52013 -0.51813 -0.44044 -0.42482 -0.41570 -0.40654 -0.39841 -0.38898 -0.38677 -0.36830 -0.32926 -0.32849 -0.32689 -0.32432 -0.31987 -0.31947 -0.31742 -0.31285 0.00696 0.03749 0.05026 0.06471 0.07677 0.07963 0.10322 0.10602 0.11365 0.12359 0.13158 0.14243 0.14579 0.15244 0.15922 0.16421 0.17408 0.17702 0.17895 0.18971 0.19973 0.20347 0.21196 0.21942 0.22650 0.22970 0.23637 0.23825 0.25233 0.25817 0.26498 0.27066 0.27338 0.27500 0.28453 0.28664 0.29019 0.29359 0.29979 0.32706 0.34142 0.36625 0.38358 0.43799 0.44914 0.46481 0.46739 0.50299 0.50750 0.51695 0.53359 0.54225 0.54666 0.55420 0.56719 0.57761 0.59509 0.60808 0.61400 0.63198 0.64479 0.65640 0.66934 0.67496 0.91516 0.93600 0.94980 0.96096 0.97855 0.98405 0.99855 1.01799 1.02586 1.02851 1.03343 1.03986 1.05814 1.06194 1.06826 1.07466 1.08057 1.09112 1.09743 1.10072 1.10697 1.11248 1.12170 1.13350 1.21052 1.23784 1.24827 1.25621 1.27450 1.28856 1.29460 1.30139 1.33103 1.34421 1.35624 1.36270 1.38099 1.39690 1.41191 1.41654 1.42160 1.44231 1.46972 1.49276 1.49949 1.51698 1.54464 1.56111 1.58863 1.59264 1.60290 1.61024 1.62045 1.65402 1.68316 1.70075 1.70971 1.73685 1.74228 1.76816 1.77744 1.80320 1.83856 1.85481 2.01992 2.02731 2.04418 2.05613 2.06654 2.18114 2.24098 2.25518 2.28492 2.30776 2.32804 2.34206 2.36728 2.37117 2.42967 2.45000 2.51947 2.53824 2.56046 2.59134 2.59976 2.66238 2.68034 2.70323 2.70948 2.71574 2.74401 2.75994 2.78449 2.81574 2.83499 2.86515 3.06899 3.06977 3.07771 3.09391 3.09830 3.10506 3.11933 3.12142 3.13256 3.14897 3.16253 3.16809 3.17534 3.18172 3.18473 3.19344 3.30159 3.30389 3.32162 3.32610 3.32976 3.35297 3.36118 3.38822 3.67772 3.68435 3.69880 3.71867 3.72895 3.72927 3.74932 3.76576 3.89911 3.90305 3.91492 3.92649 3.93678 3.93865 3.94236 3.95519 4.99739 5.00548 5.00866 5.01354 5.02925 5.03638 5.05145 5.07321 5.36103 5.37758 5.39138 5.43838 5.45027 5.46903 5.47875 5.49554 5.64751 5.65251 5.66783 5.67166 5.68177 5.69893 5.74203 5.74782 49.87208 49.87828 49.90516 49.90908 49.92363 49.93559 49.94721 49.97543 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 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.769497 0.411740 0.347151 0.413020 0.414723 -0.743012 0.357930 -0.760630 0.408591 0.380975 0.349562 -0.769197 0.355760 -0.729067 0.318881 -0.697200 0.366004 0.341376 -0.730330 0.349519 0.390738 -0.738144 0.410646 0.320459 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 6 8 12 14 16 19 22 O O O O O O O O -0.010606 -0.004107 -0.002477 -0.000416 0.004538 0.010180 0.009927 -0.007039 -0.00000 1.90514518e-01 -5.78933685e-01 1.90095934e-01 9.12653994e+01 -3.41703058e-01 8.83347008e+01 -8.55002647e-01 6.63734042e-01 8.38895693e+01 -12.1290 -0.0013 -0.0010 -0.0004 7.7716 12.5730 39.5307 45.0148 49.0576 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 58 59 60 61 62 63 64 65 66 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -611.8449592 1.646E-9 2.172E-5 0.1958973 0.2160078 -611.6289513 -611.6280071 -611.6961333 1.8100382,7.748135,-9.5581732,-0.0044751,4.0639265,-7.4539904 C01 [X(H16O8)] -0.4004273 -0.4172415 -0.2704884 -0.9112704 0.0895506 -0.0032396 0.084141 -1.0318863 0.0400656 0.0252041 0.0721895 -1.1989028 0.3391912 -0.0296774 -0.1338514 -0.0243285 0.4144186 -0.0928584 -0.0920872 -0.097977 1.1734935 0.3155758 -0.0459251 -0.003624 -0.0481885 0.3944143 0.0007962 -0.0664053 -0.0279903 0.3754525 0.490728 0.2928703 -0.142555 0.274387 0.8915265 -0.1479329 -0.1294866 -0.1306164 0.4335899 0.8870732 -0.2232023 0.1234832 -0.2311953 0.4616054 -0.0962953 0.0975506 -0.090738 0.4240593 -1.1478921 0.02912 0.0051794 0.0261599 -0.940163 0.0331142 -0.0162366 0.0346265 -1.2114779 0.8098854 0.2682592 -0.0040973 0.2158226 0.4979771 0.0274819 0.0137554 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0.4082434 0.0203173 -0.0575027 0.0231921 0.428779 -1.1726156 -0.0360827 -0.0584617 -0.0454118 -1.0093175 0.0901156 -0.0763118 0.1074615 -0.9200895 0.5861307 -0.1895204 -0.0876231 -0.1789766 0.608196 0.0507008 -0.0545361 0.0084551 0.3773865 0.4943479 -0.0279323 0.20246 -0.0454518 0.4001901 -0.1495986 0.177231 -0.1092895 0.7596269 -1.0587416 0.0943653 -0.1816471 0.1006131 -0.9994275 -0.1438406 -0.1649621 -0.1160242 -0.7796608 0.7248651 0.1764101 0.2225036 0.1685592 0.5056016 0.1750685 0.2398507 0.1886914 0.5169091 0.4041841 -0.0493856 0.0386312 -0.0321822 0.3676537 0.0818671 0.0052157 0.0347914 0.3197651 89.4443695|-0.3002426|88.0130335|2.4146301|-2.4947594|86.0322665 -0.000058126 0.000022561 -0.000024955 0.000006333 0.000001422 0.000009814 0.000022737 -0.000016265 0.000009529 -0.000030637 0.000010157 -0.000011243 0.000071558 0.000003064 0.000009478 -0.000003088 0.000025563 0.000018049 -0.000033781 -0.000024420 0.000003169 0.000041186 0.000018427 0.000028728 -0.000020092 0.000010113 0.000015503 0.000005125 -0.000000450 -0.000003161 0.000009877 -0.000004847 -0.000003730 0.000000979 0.000011629 0.000015291 0.000007355 -0.000021507 -0.000034652 -0.000036722 -0.000038048 -0.000011033 0.000005623 0.000006653 0.000009922 -0.000018972 -0.000039645 -0.000012364 0.000025571 0.000021182 0.000004326 0.000023335 0.000024085 -0.000005780 0.000003171 0.000014263 -0.000017074 -0.000002085 -0.000007959 -0.000017985 0.000006838 -0.000006340 0.000014236 0.000022548 0.000028014 -0.000010303 -0.000030006 -0.000040722 -0.000006960 -0.000018728 0.000003070 0.000021196 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1762,1.3288,-1.1746;1.1663,1.3276,-.1834;2.0244,1.7051,-1.4394;-2.1028,.9067,-1.3556;-.3505,2.0931,-1.6805;.9541,1.1848,1.5246;.0861,.7285,1.5735;.4766,-2.3894,.7833;.3791,-2.0487,-.1403;1.5967,.4778,1.7456;.393,-3.349,.7286;-2.3824,.0238,-1.0177;-3.2859,-.1137,-1.3266;-1.266,2.3509,-1.93;-1.4714,3.1188,-1.3827;.0851,-1.2131,-1.645;.5857,-.3761,-1.5601;-.8424,-.9308,-1.5223;-1.3832,-.389,1.5701;-.8396,-1.1865,1.4243;-1.807,-.2294,.7026;2.5877,-1.0533,1.9567;1.8869,-1.6255,1.5736;2.6282,-1.2949,2.89; Gaussian 16 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(H16O8)] 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 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1762,1.3288,-1.1745;1.1663,1.3276,-.1834;2.0244,1.7051,-1.4394;-2.1028,.9067,-1.3556;-.3505,2.093,-1.6805;.9541,1.1848,1.5246;.0861,.7285,1.5735;.4766,-2.3894,.7833;.3791,-2.0487,-.1403;1.5967,.4778,1.7456;.393,-3.349,.7286;-2.3824,.0238,-1.0177;-3.2859,-.1137,-1.3266;-1.266,2.3509,-1.93;-1.4714,3.1188,-1.3827;.0851,-1.2131,-1.645;.5857,-.3761,-1.5601;-.8424,-.9308,-1.5223;-1.3832,-.389,1.5701;-.8396,-1.1865,1.4243;-1.807,-.2294,.7026;2.5877,-1.0533,1.9567;1.8869,-1.6255,1.5736;2.6282,-1.2949,2.89; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-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 8h2O-solo CONF8 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 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 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 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 280 A 272 A 272 416 280 40 40 493.4760740264 24 24 24 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) -0.0221674396 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.991205 0.000000 0.964988 1.567331 0.000000 3.311035 3.498343 4.204588 0.000000 1.780648 2.264452 2.418429 2.140935 0.000000 2.712141 1.727081 3.194071 4.209285 3.577656 0.000000 3.016708 2.147653 3.713300 3.661048 3.555436 0.981807 0.000000 4.260064 3.902137 4.909289 4.700347 5.181404 3.681451 3.240193 0.000000 3.621168 3.467134 4.299493 4.046161 4.478668 3.682147 3.276568 0.989219 0.000000 3.070591 2.151415 3.440032 4.846472 4.258970 0.980665 1.540884 3.225164 3.379679 0.000000 5.110587 4.827100 5.736373 5.355845 5.997751 4.637279 4.175481 0.964771 1.564010 4.138549 0.000000 3.793583 3.871584 4.735454 0.985899 2.974872 4.352434 3.647571 4.152216 3.562366 4.865717 4.704070 0.000000 4.692005 4.817357 5.614342 1.562674 3.689452 5.272000 4.526730 4.877260 4.310918 5.799048 5.312852 0.964776 0.000000 2.753097 3.164440 3.388894 1.765140 0.983314 4.268840 4.090832 5.733164 5.026479 5.021325 6.504593 2.737529 3.243221 0.000000 3.202618 3.406425 3.771262 2.300563 1.548295 4.251523 4.108297 6.231087 5.627639 5.116064 7.054515 3.246890 3.707402 0.965102 0.000000 2.805983 3.124210 3.509874 3.060149 3.334948 4.068398 3.758831 2.726405 1.746040 4.079249 3.207942 2.830484 3.560052 3.822155 4.610515 0.000000 1.845089 2.266123 2.532967 2.985917 2.643442 3.476809 3.360016 3.091410 2.203657 3.560805 3.756826 3.043600 3.887550 3.316949 4.059239 0.978970 0.000000 3.049854 3.305730 3.895286 2.234513 3.067690 4.121518 3.633114 3.030327 2.156735 4.314202 3.527132 1.880775 2.583987 3.333938 4.100518 0.977215 1.532474 0.000000 4.127278 3.538539 5.005412 3.279744 4.218211 2.818117 1.846007 2.842494 2.964025 3.108336 3.553136 2.804557 3.476695 4.446490 4.585959 3.629270 3.697963 3.185709 0.000000 4.140582 3.595700 4.976429 3.702059 4.542494 2.974984 2.132260 1.894900 2.162542 2.967938 2.584593 3.131799 3.834449 4.893459 5.178155 3.205660 3.405155 2.957651 0.976037 0.000000 3.853760 3.471305 4.796934 2.369534 3.632429 3.209307 2.293527 3.144383 2.966317 3.629514 3.817424 1.831556 2.513643 3.725756 3.958725 3.171545 3.296434 2.524367 0.978606 1.540326 0.000000 4.179907 3.502743 4.411308 6.067456 5.635727 2.804402 3.095097 2.760172 3.204022 1.836003 3.405099 5.891384 6.794297 6.445591 6.710705 4.388649 4.102978 4.887050 4.044552 3.470954 4.643792 0.000000 4.097072 3.511068 4.493371 5.559780 5.424311 2.961545 2.963877 1.788075 2.321672 2.130198 2.432329 5.259485 6.120126 6.166701 6.521224 3.711615 3.615894 4.185258 3.496091 2.765727 4.043891 0.982419 0.000000 5.051036 4.296580 5.301735 6.727219 6.421853 3.288760 3.505658 3.204034 3.848313 2.348617 3.726549 6.489624 7.358860 7.189506 7.385312 5.200024 4.981948 5.625465 4.319046 3.766442 5.058791 0.964938 1.546511 0.000000 H16O8 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 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.7781,1.7718,.9007;.1527,1.7688,.1317;.6483,2.6126,1.356;2.574,-.7079,-.3598;2.3732,1.3378,.2388;-.884,1.5293,-1.2287;-.6462,.6142,-1.4935;-1.9619,-1.4766,.6032;-1.144,-1.2888,1.1269;-1.7573,1.4222,-.7957;-2.369,-2.2535,1.005;2.0697,-1.5547,-.387;2.7186,-2.2551,-.5257;3.1931,.927,-.1162;3.3559,1.3716,-.9572;.41,-.8611,1.7984;.494,.0987,1.6248;1.0125,-1.2596,1.1403;-.3651,-1.1947,-1.7314;-.994,-1.4367,-1.0254;.5134,-1.358,-1.3323;-3.2468,.925,.1557;-2.8901,.0311,.3529;-3.9873,.7743,-.4443; 1.2056419 0.7027972 0.6194284 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= 272 RedAO= T EigKep= 2.37D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.844959164945 -611.844959165 1 6.097396815814e+02 -2.433708382705e+03 7.186605652167e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT65.099S Thu May 4 16:01:35 2023 -19.12817 -19.12817 -19.12790 -19.12490 -19.12266 -19.11657 -19.11357 -19.11344 -1.02810 -1.02058 -1.01691 -1.01037 -1.00782 -1.00338 -0.99526 -0.99081 -0.54416 -0.54098 -0.53837 -0.53062 -0.53008 -0.52266 -0.52013 -0.51813 -0.44044 -0.42482 -0.41570 -0.40654 -0.39841 -0.38898 -0.38677 -0.36830 -0.32926 -0.32849 -0.32689 -0.32432 -0.31987 -0.31947 -0.31742 -0.31285 0.00696 0.03749 0.05026 0.06471 0.07677 0.07963 0.10322 0.10602 0.11365 0.12359 0.13158 0.14243 0.14579 0.15244 0.15922 0.16421 0.17408 0.17702 0.17895 0.18971 0.19973 0.20347 0.21196 0.21942 0.22650 0.22970 0.23637 0.23825 0.25233 0.25817 0.26498 0.27066 0.27338 0.27500 0.28453 0.28664 0.29019 0.29359 0.29979 0.32706 0.34142 0.36625 0.38358 0.43799 0.44914 0.46481 0.46739 0.50299 0.50750 0.51695 0.53359 0.54225 0.54666 0.55420 0.56719 0.57761 0.59509 0.60808 0.61400 0.63198 0.64479 0.65640 0.66934 0.67496 0.91516 0.93600 0.94980 0.96096 0.97855 0.98405 0.99855 1.01799 1.02586 1.02851 1.03343 1.03986 1.05814 1.06194 1.06826 1.07466 1.08057 1.09112 1.09743 1.10072 1.10697 1.11248 1.12170 1.13350 1.21052 1.23784 1.24827 1.25621 1.27450 1.28856 1.29460 1.30139 1.33103 1.34421 1.35624 1.36270 1.38099 1.39690 1.41191 1.41654 1.42160 1.44231 1.46972 1.49276 1.49949 1.51698 1.54464 1.56111 1.58863 1.59264 1.60290 1.61024 1.62045 1.65402 1.68316 1.70075 1.70971 1.73685 1.74228 1.76816 1.77744 1.80320 1.83856 1.85481 2.01992 2.02731 2.04418 2.05613 2.06654 2.18114 2.24098 2.25518 2.28492 2.30776 2.32804 2.34206 2.36728 2.37117 2.42967 2.45000 2.51947 2.53824 2.56046 2.59134 2.59976 2.66238 2.68034 2.70323 2.70948 2.71574 2.74401 2.75994 2.78449 2.81574 2.83499 2.86515 3.06899 3.06977 3.07771 3.09391 3.09830 3.10506 3.11933 3.12142 3.13256 3.14897 3.16253 3.16809 3.17534 3.18172 3.18473 3.19344 3.30159 3.30389 3.32162 3.32610 3.32976 3.35297 3.36118 3.38822 3.67772 3.68435 3.69880 3.71867 3.72895 3.72927 3.74931 3.76576 3.89911 3.90305 3.91492 3.92649 3.93678 3.93865 3.94236 3.95519 4.99739 5.00548 5.00866 5.01354 5.02925 5.03638 5.05144 5.07321 5.36103 5.37758 5.39138 5.43838 5.45027 5.46903 5.47875 5.49554 5.64751 5.65251 5.66783 5.67166 5.68177 5.69893 5.74203 5.74782 49.87208 49.87828 49.90516 49.90908 49.92363 49.93559 49.94721 49.97543 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 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.769498 0.411741 0.347151 0.413020 0.414723 -0.743013 0.357930 -0.760630 0.408591 0.380975 0.349562 -0.769197 0.355760 -0.729066 0.318881 -0.697200 0.366004 0.341376 -0.730331 0.349519 0.390738 -0.738144 0.410646 0.320459 -0.00000 0.4842 -1.4715 0.4832 1.6227 -42.4051 -44.3679 -67.0574 5.5787 -7.1461 0.6182 8.8717 6.9089 -15.7806 5.5787 -7.1461 0.6182 -40.1932 -10.6916 8.7820 19.8403 -37.3632 -42.3634 7.3440 14.0472 23.3185 10.4284 -1142.1671 -513.9861 -513.2229 -10.9758 -16.1483 33.3254 28.4132 -33.7842 10.8363 -244.8829 -267.4029 -183.2913 -54.5568 -39.3429 26.9264 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-212 LAMSABHI 04-May-2023 0 Wavefunction 8h2O-solo CONF8water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8449592 RMSD=2.406e-09 Dipole=-0.4004272,-0.4172416,-0.270489 Quadrupole=1.8100406,7.7481334,-9.558174,-0.0044762,4.0639283,-7.4539915 PG=C01[X(H16O8)] 0 1.1762094364 1.328848638 -1.1745502017 0 1.1663004255 1.3276249707 -0.1833959579 0 2.0244412652 1.7050601786 -1.4394472383 0 -2.1028112121 0.9067356076 -1.3556440377 0 -0.3504609262 2.0930502043 -1.6804942624 0 0.954098202 1.184834312 1.5246413265 0 0.0861380136 0.7285442827 1.5735232228 0 0.4766339773 -2.3894439898 0.7832638917 0 0.3790828547 -2.0486821055 -0.1402725547 0 1.596709467 0.4777823499 1.7456200243 0 0.3930333742 -3.3490331501 0.728646112 0 -2.3823568137 0.0237502866 -1.0177265961 0 -3.2859435019 -0.1137093633 -1.3266422451 0 -1.2659803167 2.3508761436 -1.9300061597 0 -1.4713566801 3.1187765579 -1.3826746375 0 0.0850931315 -1.2131419037 -1.6449651088 0 0.5857039634 -0.3761389026 -1.5601352939 0 -0.8423671034 -0.9308077079 -1.5222722479 0 -1.3831651675 -0.3889885852 1.5700916372 0 -0.8396237902 -1.1864580505 1.4243083354 0 -1.8070066178 -0.2294387725 0.7025828299 0 2.5876773973 -1.0533435706 1.9566702002 0 1.8869423044 -1.6255308091 1.5736310614 0 2.6282355584 -1.2948791196 2.8900090592 Gaussian 16 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(H16O8)] 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 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1762,1.3288,-1.1745;1.1663,1.3276,-.1834;2.0244,1.7051,-1.4394;-2.1028,.9067,-1.3556;-.3505,2.093,-1.6805;.9541,1.1848,1.5246;.0861,.7285,1.5735;.4766,-2.3894,.7833;.3791,-2.0487,-.1403;1.5967,.4778,1.7456;.393,-3.349,.7286;-2.3824,.0238,-1.0177;-3.2859,-.1137,-1.3266;-1.266,2.3509,-1.93;-1.4714,3.1188,-1.3827;.0851,-1.2131,-1.645;.5857,-.3761,-1.5601;-.8424,-.9308,-1.5223;-1.3832,-.389,1.5701;-.8396,-1.1865,1.4243;-1.807,-.2294,.7026;2.5877,-1.0533,1.9567;1.8869,-1.6255,1.5736;2.6282,-1.2949,2.89; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-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 8h2O-solo CONF8 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 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 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 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 280 A 272 A 272 416 280 40 40 493.4760740264 24 24 24 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) -0.0221674396 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.991205 0.000000 0.964988 1.567331 0.000000 3.311035 3.498343 4.204588 0.000000 1.780648 2.264452 2.418429 2.140935 0.000000 2.712141 1.727081 3.194071 4.209285 3.577656 0.000000 3.016708 2.147653 3.713300 3.661048 3.555436 0.981807 0.000000 4.260064 3.902137 4.909289 4.700347 5.181404 3.681451 3.240193 0.000000 3.621168 3.467134 4.299493 4.046161 4.478668 3.682147 3.276568 0.989219 0.000000 3.070591 2.151415 3.440032 4.846472 4.258970 0.980665 1.540884 3.225164 3.379679 0.000000 5.110587 4.827100 5.736373 5.355845 5.997751 4.637279 4.175481 0.964771 1.564010 4.138549 0.000000 3.793583 3.871584 4.735454 0.985899 2.974872 4.352434 3.647571 4.152216 3.562366 4.865717 4.704070 0.000000 4.692005 4.817357 5.614342 1.562674 3.689452 5.272000 4.526730 4.877260 4.310918 5.799048 5.312852 0.964776 0.000000 2.753097 3.164440 3.388894 1.765140 0.983314 4.268840 4.090832 5.733164 5.026479 5.021325 6.504593 2.737529 3.243221 0.000000 3.202618 3.406425 3.771262 2.300563 1.548295 4.251523 4.108297 6.231087 5.627639 5.116064 7.054515 3.246890 3.707402 0.965102 0.000000 2.805983 3.124210 3.509874 3.060149 3.334948 4.068398 3.758831 2.726405 1.746040 4.079249 3.207942 2.830484 3.560052 3.822155 4.610515 0.000000 1.845089 2.266123 2.532967 2.985917 2.643442 3.476809 3.360016 3.091410 2.203657 3.560805 3.756826 3.043600 3.887550 3.316949 4.059239 0.978970 0.000000 3.049854 3.305730 3.895286 2.234513 3.067690 4.121518 3.633114 3.030327 2.156735 4.314202 3.527132 1.880775 2.583987 3.333938 4.100518 0.977215 1.532474 0.000000 4.127278 3.538539 5.005412 3.279744 4.218211 2.818117 1.846007 2.842494 2.964025 3.108336 3.553136 2.804557 3.476695 4.446490 4.585959 3.629270 3.697963 3.185709 0.000000 4.140582 3.595700 4.976429 3.702059 4.542494 2.974984 2.132260 1.894900 2.162542 2.967938 2.584593 3.131799 3.834449 4.893459 5.178155 3.205660 3.405155 2.957651 0.976037 0.000000 3.853760 3.471305 4.796934 2.369534 3.632429 3.209307 2.293527 3.144383 2.966317 3.629514 3.817424 1.831556 2.513643 3.725756 3.958725 3.171545 3.296434 2.524367 0.978606 1.540326 0.000000 4.179907 3.502743 4.411308 6.067456 5.635727 2.804402 3.095097 2.760172 3.204022 1.836003 3.405099 5.891384 6.794297 6.445591 6.710705 4.388649 4.102978 4.887050 4.044552 3.470954 4.643792 0.000000 4.097072 3.511068 4.493371 5.559780 5.424311 2.961545 2.963877 1.788075 2.321672 2.130198 2.432329 5.259485 6.120126 6.166701 6.521224 3.711615 3.615894 4.185258 3.496091 2.765727 4.043891 0.982419 0.000000 5.051036 4.296580 5.301735 6.727219 6.421853 3.288760 3.505658 3.204034 3.848313 2.348617 3.726549 6.489624 7.358860 7.189506 7.385312 5.200024 4.981948 5.625465 4.319046 3.766442 5.058791 0.964938 1.546511 0.000000 H16O8 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 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.7781,1.7718,.9007;.1527,1.7688,.1317;.6483,2.6126,1.356;2.574,-.7079,-.3598;2.3732,1.3378,.2388;-.884,1.5293,-1.2287;-.6462,.6142,-1.4935;-1.9619,-1.4766,.6032;-1.144,-1.2888,1.1269;-1.7573,1.4222,-.7957;-2.369,-2.2535,1.005;2.0697,-1.5547,-.387;2.7186,-2.2551,-.5257;3.1931,.927,-.1162;3.3559,1.3716,-.9572;.41,-.8611,1.7984;.494,.0987,1.6248;1.0125,-1.2596,1.1403;-.3651,-1.1947,-1.7314;-.994,-1.4367,-1.0254;.5134,-1.358,-1.3323;-3.2468,.925,.1557;-2.8901,.0311,.3529;-3.9873,.7743,-.4443; 1.2056419 0.7027972 0.6194284 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= 272 RedAO= T EigKep= 2.37D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.844959164945 -611.844959165 1 6.097396815814e+02 -2.433708382705e+03 7.186605652167e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 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 7.8248 158.45 0.0322 0.000 40 41 0.68851 -611.557403172 2 Singlet-A 7.9333 156.28 0.0864 0.000 39 41 0.68545 3 Singlet-A 7.9793 155.38 0.0129 0.000 37 41 -0.23465 38 41 0.64138 4 Singlet-A 7.9979 155.02 0.0250 0.000 37 41 0.60456 37 42 -0.20948 38 41 0.24200 5 Singlet-A 8.0894 153.27 0.0342 0.000 36 41 0.64361 36 42 0.20236 6 Singlet-A 8.1377 152.36 0.0292 0.000 34 41 -0.12775 35 41 0.65030 36 41 -0.10228 7 Singlet-A 8.2049 151.11 0.1363 0.000 33 41 0.35145 33 42 0.12217 34 41 0.53993 35 41 0.14646 8 Singlet-A 8.2510 150.27 0.2057 0.000 33 41 0.55629 34 41 -0.36269 35 42 0.14412 9 Singlet-A 8.7780 141.24 0.0011 0.000 40 42 0.69772 10 Singlet-A 8.8584 139.96 0.0112 0.000 37 41 0.24493 37 42 0.60557 37 44 -0.14391 37 46 -0.12416 11 Singlet-A 8.9016 139.28 0.0035 0.000 39 42 0.68152 12 Singlet-A 8.9784 138.09 0.0223 0.000 38 42 0.67914 13 Singlet-A 9.0360 137.21 0.0115 0.000 36 41 -0.22346 36 42 0.61075 36 45 0.13008 14 Singlet-A 9.0783 136.57 0.0200 0.000 33 41 0.10369 34 42 -0.17537 35 42 -0.38320 38 43 0.14790 40 43 0.45755 15 Singlet-A 9.0923 136.36 0.0407 0.000 33 41 -0.13581 34 42 0.27176 34 43 -0.10284 35 42 0.33092 40 43 0.46537 16 Singlet-A 9.1348 135.73 0.0104 0.000 33 42 0.49552 34 42 -0.22088 35 41 -0.16787 35 42 0.10648 35 43 0.13715 36 43 -0.14068 37 43 0.11265 39 43 -0.13477 40 43 0.11471 17 Singlet-A 9.1862 134.97 0.0065 0.000 32 41 0.18290 34 42 -0.26782 35 42 0.27289 38 43 -0.10120 39 43 0.49309 18 Singlet-A 9.2019 134.74 0.0032 0.000 32 41 -0.20138 33 42 0.22902 34 42 0.17845 34 43 -0.12372 35 43 0.10813 36 43 -0.12244 38 43 0.35837 39 43 0.39459 19 Singlet-A 9.2593 133.90 0.0109 0.000 33 42 -0.12811 34 42 -0.34055 34 43 -0.13166 35 42 0.25585 37 43 -0.13319 38 43 0.40775 39 43 -0.20705 40 43 -0.10113 20 Singlet-A 9.2920 133.43 0.0100 0.000 32 41 -0.26100 34 43 0.26912 35 43 -0.26278 37 43 0.35793 38 43 0.25239 PT2853.300S Thu May 4 16:07:32 2023 -19.12817 -19.12817 -19.12790 -19.12490 -19.12266 -19.11657 -19.11357 -19.11344 -1.02810 -1.02058 -1.01691 -1.01037 -1.00782 -1.00338 -0.99526 -0.99081 -0.54416 -0.54098 -0.53837 -0.53062 -0.53008 -0.52266 -0.52013 -0.51813 -0.44044 -0.42482 -0.41570 -0.40654 -0.39841 -0.38898 -0.38677 -0.36830 -0.32926 -0.32849 -0.32689 -0.32432 -0.31987 -0.31947 -0.31742 -0.31285 0.00696 0.03749 0.05026 0.06471 0.07677 0.07963 0.10322 0.10602 0.11365 0.12359 0.13158 0.14243 0.14579 0.15244 0.15922 0.16421 0.17408 0.17702 0.17895 0.18971 0.19973 0.20347 0.21196 0.21942 0.22650 0.22970 0.23637 0.23825 0.25233 0.25817 0.26498 0.27066 0.27338 0.27500 0.28453 0.28664 0.29019 0.29359 0.29979 0.32706 0.34142 0.36625 0.38358 0.43799 0.44914 0.46481 0.46739 0.50299 0.50750 0.51695 0.53359 0.54225 0.54666 0.55420 0.56719 0.57761 0.59509 0.60808 0.61400 0.63198 0.64479 0.65640 0.66934 0.67496 0.91516 0.93600 0.94980 0.96096 0.97855 0.98405 0.99855 1.01799 1.02586 1.02851 1.03343 1.03986 1.05814 1.06194 1.06826 1.07466 1.08057 1.09112 1.09743 1.10072 1.10697 1.11248 1.12170 1.13350 1.21052 1.23784 1.24827 1.25621 1.27450 1.28856 1.29460 1.30139 1.33103 1.34421 1.35624 1.36270 1.38099 1.39690 1.41191 1.41654 1.42160 1.44231 1.46972 1.49276 1.49949 1.51698 1.54464 1.56111 1.58863 1.59264 1.60290 1.61024 1.62045 1.65402 1.68316 1.70075 1.70971 1.73685 1.74228 1.76816 1.77744 1.80320 1.83856 1.85481 2.01992 2.02731 2.04418 2.05613 2.06654 2.18114 2.24098 2.25518 2.28492 2.30776 2.32804 2.34206 2.36728 2.37117 2.42967 2.45000 2.51947 2.53824 2.56046 2.59134 2.59976 2.66238 2.68034 2.70323 2.70948 2.71574 2.74401 2.75994 2.78449 2.81574 2.83499 2.86515 3.06899 3.06977 3.07771 3.09391 3.09830 3.10506 3.11933 3.12142 3.13256 3.14897 3.16253 3.16809 3.17534 3.18172 3.18473 3.19344 3.30159 3.30389 3.32162 3.32610 3.32976 3.35297 3.36118 3.38822 3.67772 3.68435 3.69880 3.71867 3.72895 3.72927 3.74931 3.76576 3.89911 3.90305 3.91492 3.92649 3.93678 3.93865 3.94236 3.95519 4.99739 5.00548 5.00866 5.01354 5.02925 5.03638 5.05144 5.07321 5.36103 5.37758 5.39138 5.43838 5.45027 5.46903 5.47875 5.49554 5.64751 5.65251 5.66783 5.67166 5.68177 5.69893 5.74203 5.74782 49.87208 49.87828 49.90516 49.90908 49.92363 49.93559 49.94721 49.97543 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 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.769498 0.411741 0.347151 0.413020 0.414723 -0.743013 0.357930 -0.760630 0.408591 0.380975 0.349562 -0.769197 0.355760 -0.729066 0.318881 -0.697200 0.366004 0.341376 -0.730331 0.349519 0.390738 -0.738144 0.410646 0.320459 -0.00000 0.4842 -1.4715 0.4832 1.6227 -42.4051 -44.3679 -67.0574 5.5787 -7.1461 0.6182 8.8717 6.9089 -15.7806 5.5787 -7.1461 0.6182 -40.1932 -10.6916 8.7820 19.8403 -37.3632 -42.3634 7.3440 14.0472 23.3185 10.4284 -1142.1671 -513.9861 -513.2229 -10.9758 -16.1483 33.3254 28.4132 -33.7842 10.8363 -244.8829 -267.4029 -183.2913 -54.5568 -39.3429 26.9264 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-212 LAMSABHI 04-May-2023 0 Electronic spectrum 8h2O-solo CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8449592 RMSD=2.406e-09 PG=C01 [X(H16O8)] 0 1.1762094364 1.328848638 -1.1745502017 0 1.1663004255 1.3276249707 -0.1833959579 0 2.0244412652 1.7050601786 -1.4394472383 0 -2.1028112121 0.9067356076 -1.3556440377 0 -0.3504609262 2.0930502043 -1.6804942624 0 0.954098202 1.184834312 1.5246413265 0 0.0861380136 0.7285442827 1.5735232228 0 0.4766339773 -2.3894439898 0.7832638917 0 0.3790828547 -2.0486821055 -0.1402725547 0 1.596709467 0.4777823499 1.7456200243 0 0.3930333742 -3.3490331501 0.728646112 0 -2.3823568137 0.0237502866 -1.0177265961 0 -3.2859435019 -0.1137093633 -1.3266422451 0 -1.2659803167 2.3508761436 -1.9300061597 0 -1.4713566801 3.1187765579 -1.3826746375 0 0.0850931315 -1.2131419037 -1.6449651088 0 0.5857039634 -0.3761389026 -1.5601352939 0 -0.8423671034 -0.9308077079 -1.5222722479 0 -1.3831651675 -0.3889885852 1.5700916372 0 -0.8396237902 -1.1864580505 1.4243083354 0 -1.8070066178 -0.2294387725 0.7025828299 0 2.5876773973 -1.0533435706 1.9566702002 0 1.8869423044 -1.6255308091 1.5736310614 0 2.6282355584 -1.2948791196 2.8900090592 Gaussian 16 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(H16O8)] 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 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1762,1.3288,-1.1745;1.1663,1.3276,-.1834;2.0244,1.7051,-1.4394;-2.1028,.9067,-1.3556;-.3505,2.093,-1.6805;.9541,1.1848,1.5246;.0861,.7285,1.5735;.4766,-2.3894,.7833;.3791,-2.0487,-.1403;1.5967,.4778,1.7456;.393,-3.349,.7286;-2.3824,.0238,-1.0177;-3.2859,-.1137,-1.3266;-1.266,2.3509,-1.93;-1.4714,3.1188,-1.3827;.0851,-1.2131,-1.645;.5857,-.3761,-1.5601;-.8424,-.9308,-1.5223;-1.3832,-.389,1.5701;-.8396,-1.1865,1.4243;-1.807,-.2294,.7026;2.5877,-1.0533,1.9567;1.8869,-1.6255,1.5736;2.6282,-1.2949,2.89; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-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 8h2O-solo CONF8 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 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 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 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 504 A 456 A 456 640 504 40 40 493.4760740264 24 24 24 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) -0.0221674396 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.991205 0.000000 0.964988 1.567331 0.000000 3.311035 3.498343 4.204588 0.000000 1.780648 2.264452 2.418429 2.140935 0.000000 2.712141 1.727081 3.194071 4.209285 3.577656 0.000000 3.016708 2.147653 3.713300 3.661048 3.555436 0.981807 0.000000 4.260064 3.902137 4.909289 4.700347 5.181404 3.681451 3.240193 0.000000 3.621168 3.467134 4.299493 4.046161 4.478668 3.682147 3.276568 0.989219 0.000000 3.070591 2.151415 3.440032 4.846472 4.258970 0.980665 1.540884 3.225164 3.379679 0.000000 5.110587 4.827100 5.736373 5.355845 5.997751 4.637279 4.175481 0.964771 1.564010 4.138549 0.000000 3.793583 3.871584 4.735454 0.985899 2.974872 4.352434 3.647571 4.152216 3.562366 4.865717 4.704070 0.000000 4.692005 4.817357 5.614342 1.562674 3.689452 5.272000 4.526730 4.877260 4.310918 5.799048 5.312852 0.964776 0.000000 2.753097 3.164440 3.388894 1.765140 0.983314 4.268840 4.090832 5.733164 5.026479 5.021325 6.504593 2.737529 3.243221 0.000000 3.202618 3.406425 3.771262 2.300563 1.548295 4.251523 4.108297 6.231087 5.627639 5.116064 7.054515 3.246890 3.707402 0.965102 0.000000 2.805983 3.124210 3.509874 3.060149 3.334948 4.068398 3.758831 2.726405 1.746040 4.079249 3.207942 2.830484 3.560052 3.822155 4.610515 0.000000 1.845089 2.266123 2.532967 2.985917 2.643442 3.476809 3.360016 3.091410 2.203657 3.560805 3.756826 3.043600 3.887550 3.316949 4.059239 0.978970 0.000000 3.049854 3.305730 3.895286 2.234513 3.067690 4.121518 3.633114 3.030327 2.156735 4.314202 3.527132 1.880775 2.583987 3.333938 4.100518 0.977215 1.532474 0.000000 4.127278 3.538539 5.005412 3.279744 4.218211 2.818117 1.846007 2.842494 2.964025 3.108336 3.553136 2.804557 3.476695 4.446490 4.585959 3.629270 3.697963 3.185709 0.000000 4.140582 3.595700 4.976429 3.702059 4.542494 2.974984 2.132260 1.894900 2.162542 2.967938 2.584593 3.131799 3.834449 4.893459 5.178155 3.205660 3.405155 2.957651 0.976037 0.000000 3.853760 3.471305 4.796934 2.369534 3.632429 3.209307 2.293527 3.144383 2.966317 3.629514 3.817424 1.831556 2.513643 3.725756 3.958725 3.171545 3.296434 2.524367 0.978606 1.540326 0.000000 4.179907 3.502743 4.411308 6.067456 5.635727 2.804402 3.095097 2.760172 3.204022 1.836003 3.405099 5.891384 6.794297 6.445591 6.710705 4.388649 4.102978 4.887050 4.044552 3.470954 4.643792 0.000000 4.097072 3.511068 4.493371 5.559780 5.424311 2.961545 2.963877 1.788075 2.321672 2.130198 2.432329 5.259485 6.120126 6.166701 6.521224 3.711615 3.615894 4.185258 3.496091 2.765727 4.043891 0.982419 0.000000 5.051036 4.296580 5.301735 6.727219 6.421853 3.288760 3.505658 3.204034 3.848313 2.348617 3.726549 6.489624 7.358860 7.189506 7.385312 5.200024 4.981948 5.625465 4.319046 3.766442 5.058791 0.964938 1.546511 0.000000 H16O8 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 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.7781,1.7718,.9007;.1527,1.7688,.1317;.6483,2.6126,1.356;2.574,-.7079,-.3598;2.3732,1.3378,.2388;-.884,1.5293,-1.2287;-.6462,.6142,-1.4935;-1.9619,-1.4766,.6032;-1.144,-1.2888,1.1269;-1.7573,1.4222,-.7957;-2.369,-2.2535,1.005;2.0697,-1.5547,-.387;2.7186,-2.2551,-.5257;3.1931,.927,-.1162;3.3559,1.3716,-.9572;.41,-.8611,1.7984;.494,.0987,1.6248;1.0125,-1.2596,1.1403;-.3651,-1.1947,-1.7314;-.994,-1.4367,-1.0254;.5134,-1.358,-1.3323;-3.2468,.925,.1557;-2.8901,.0311,.3529;-3.9873,.7743,-.4443; 1.2056419 0.7027972 0.6194284 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= 456 RedAO= T EigKep= 1.36D-04 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 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= 504 504 504 504 504 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.851265406188 -611.866331353975 -0.015065947787 -611.866397643928 -0.000066289952 -611.866409610912 -0.000011966985 -611.866416234219 -0.000006623307 -611.866416285373 -0.000000051154 -611.866416299159 -0.000000013787 -611.866416299426 -0.000000000267 -611.866416299 8 6.096854655207e+02 -2.433863709250e+03 7.188486506876e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415060442 LenY= 1414805922 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. PT915.700S Thu May 4 16:09:27 2023 -19.12790 -19.12785 -19.12753 -19.12475 -19.12248 -19.11653 -19.11338 -19.11331 -1.02716 -1.01961 -1.01601 -1.00931 -1.00677 -1.00231 -0.99426 -0.98968 -0.54311 -0.53986 -0.53733 -0.52946 -0.52905 -0.52165 -0.51910 -0.51699 -0.44051 -0.42485 -0.41571 -0.40682 -0.39859 -0.38912 -0.38693 -0.36855 -0.32955 -0.32871 -0.32710 -0.32461 -0.32011 -0.31969 -0.31760 -0.31309 0.00582 0.03589 0.04827 0.06306 0.07492 0.07811 0.10169 0.10503 0.11268 0.12285 0.13039 0.14135 0.14428 0.15127 0.15768 0.16181 0.17288 0.17419 0.17644 0.18703 0.19695 0.20034 0.20970 0.21749 0.22211 0.22308 0.23346 0.23529 0.24697 0.25644 0.26140 0.26717 0.26982 0.27261 0.27982 0.28428 0.28708 0.29078 0.29476 0.31617 0.33242 0.34842 0.37187 0.40721 0.43373 0.44560 0.45272 0.47577 0.48528 0.49699 0.50094 0.50244 0.51736 0.52075 0.52971 0.53408 0.54863 0.55345 0.56196 0.57486 0.57818 0.58224 0.60231 0.61631 0.62982 0.64437 0.65264 0.66153 0.67836 0.68447 0.69264 0.70378 0.72419 0.73026 0.73983 0.75050 0.75806 0.76586 0.77945 0.79773 0.81019 0.81976 0.84828 0.84993 0.85782 0.86683 0.87862 0.88028 0.88865 0.89689 0.90143 0.91394 0.91863 0.92315 0.92842 0.94018 0.95221 0.96316 0.97204 0.97806 0.99040 0.99712 1.00264 1.00900 1.02251 1.02898 1.03469 1.04586 1.05582 1.06873 1.07534 1.08011 1.08270 1.09332 1.10095 1.10745 1.11764 1.12015 1.13284 1.14171 1.15098 1.16312 1.16641 1.20426 1.22286 1.23030 1.24472 1.25071 1.25181 1.26241 1.27392 1.29123 1.29865 1.30489 1.32073 1.34355 1.35109 1.37067 1.37959 1.38788 1.39438 1.40532 1.41460 1.44805 1.45877 1.46324 1.48670 1.50994 1.51935 1.53100 1.53677 1.54516 1.56575 1.57648 1.58440 1.59897 1.61118 1.62402 1.63452 1.65353 1.66970 1.72091 1.72985 1.77413 1.82253 1.82277 1.86631 1.90067 1.92360 1.94629 2.00458 2.05001 2.07930 2.09655 2.13402 2.16872 2.17711 2.20386 2.21925 2.23021 2.29225 2.29999 2.31737 2.35683 2.69970 2.70881 2.71854 2.73561 2.74100 2.74398 2.75735 2.77158 2.80841 2.82868 2.84650 2.86595 2.90086 2.94808 2.96764 3.01027 3.10378 3.11618 3.12593 3.14828 3.15304 3.18403 3.20199 3.21923 3.22663 3.25822 3.26805 3.28906 3.30544 3.31733 3.32222 3.33115 3.34454 3.35140 3.37255 3.38990 3.40997 3.42129 3.42494 3.44674 3.45940 3.46220 3.47398 3.48071 3.48746 3.49553 3.50636 3.52197 3.53208 3.54847 3.55010 3.56278 3.58221 3.58947 3.60994 3.63218 3.78479 3.81143 3.84243 3.85686 3.88516 3.93804 3.96896 3.98873 4.01212 4.02177 4.03810 4.05263 4.05912 4.11912 4.13136 4.14443 4.16024 4.17867 4.18360 4.19634 4.22510 4.23505 4.24917 4.28079 4.31600 4.33404 4.33830 4.36144 4.36960 4.38023 4.38939 4.42006 4.63619 4.64135 4.64806 4.65031 4.65477 4.73230 4.77231 4.78420 4.83064 4.84131 4.86019 4.87355 4.87576 4.89948 4.90772 4.91024 5.02126 5.02360 5.03649 5.03837 5.04527 5.13274 5.14978 5.16866 5.17972 5.18223 5.20158 5.21477 5.23073 5.23623 5.25082 5.25777 5.28160 5.28926 5.29655 5.30493 5.31935 5.32112 5.34428 5.36073 5.36907 5.37915 5.38282 5.39372 5.39756 5.40355 5.41193 5.43549 5.44071 5.45735 5.46676 5.47466 5.47721 5.51449 5.53800 5.55137 5.56129 5.58180 5.58739 5.59280 5.59923 5.60315 5.61249 5.61638 5.62127 5.65035 5.67392 5.69808 5.72594 5.73185 5.76022 5.76947 5.78130 5.78774 5.80591 5.84812 5.88991 5.89680 5.92692 5.96237 6.93134 6.94537 6.95134 6.96808 6.98789 6.99075 7.00009 7.00484 7.01819 7.03984 7.05198 7.06321 7.08887 7.10450 7.12105 7.16914 14.35516 14.36323 14.37356 14.37654 14.37921 14.38248 14.38812 14.39331 14.39512 14.39709 14.40375 14.41699 14.42471 14.43521 14.44093 14.45778 14.46642 14.46932 14.47952 14.48580 14.49125 14.49930 14.50826 14.53011 14.66355 14.67121 14.67308 14.68171 14.68362 14.68948 14.69511 14.70825 15.05469 15.06081 15.06600 15.06981 15.07326 15.08235 15.08902 15.09320 50.00445 50.01036 50.03026 50.03235 50.05049 50.05658 50.08309 50.08451 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 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.771840 0.478203 0.308148 0.466909 0.481874 -0.822942 0.397457 -0.757034 0.464758 0.418813 0.305702 -0.745661 0.309206 -0.788967 0.291862 -0.763369 0.387389 0.362530 -0.784234 0.371600 0.407105 -0.783821 0.474296 0.292016 -0.00000 0.5268 -1.3850 0.5101 1.5671 -42.1490 -44.0339 -66.0051 5.2342 -6.9221 0.6342 8.5803 6.6955 -15.2758 5.2342 -6.9221 0.6342 -37.6209 -10.1119 8.4040 18.7353 -36.1831 -41.0531 7.1898 13.6792 22.9067 10.1620 -1134.6066 -512.5632 -503.9080 -12.6013 -14.8843 30.4218 27.4104 -32.6335 10.6123 -243.2570 -266.8249 -180.4974 -52.5488 -38.7021 26.6450 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-212 LAMSABHI 04-May-2023 0 Single Point 8h2O-solo CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8664163 RMSD=8.425e-09 Dipole=-0.3825837,-0.3875059,-0.2891517 Quadrupole=1.8655893,7.3919249,-9.2575141,0.0128777,3.9700431,-7.1699774 PG=C01 [X(H16O8)] 0 1.1762094364 1.328848638 -1.1745502017 0 1.1663004255 1.3276249707 -0.1833959579 0 2.0244412652 1.7050601786 -1.4394472383 0 -2.1028112121 0.9067356076 -1.3556440377 0 -0.3504609262 2.0930502043 -1.6804942624 0 0.954098202 1.184834312 1.5246413265 0 0.0861380136 0.7285442827 1.5735232228 0 0.4766339773 -2.3894439898 0.7832638917 0 0.3790828547 -2.0486821055 -0.1402725547 0 1.596709467 0.4777823499 1.7456200243 0 0.3930333742 -3.3490331501 0.728646112 0 -2.3823568137 0.0237502866 -1.0177265961 0 -3.2859435019 -0.1137093633 -1.3266422451 0 -1.2659803167 2.3508761436 -1.9300061597 0 -1.4713566801 3.1187765579 -1.3826746375 0 0.0850931315 -1.2131419037 -1.6449651088 0 0.5857039634 -0.3761389026 -1.5601352939 0 -0.8423671034 -0.9308077079 -1.5222722479 0 -1.3831651675 -0.3889885852 1.5700916372 0 -0.8396237902 -1.1864580505 1.4243083354 0 -1.8070066178 -0.2294387725 0.7025828299 0 2.5876773973 -1.0533435706 1.9566702002 0 1.8869423044 -1.6255308091 1.5736310614 0 2.6282355584 -1.2948791196 2.8900090592