Gaussian 16 GINC-CIBELES2-213 LAMSABHI Optimization 8h2O-solo CONF23 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:1.2103,.3134,-1.5861;1.1633,.888,-.7927;.2845,.1725,-1.8512;-1.526,-.9658,-1.2686;-2.0692,1.1756,-1.2891;1.1828,1.6437,.8704;.3084,1.3481,1.1804;-1.3448,-1.8334,.217;-.3834,-1.9912,.1619;1.8013,.9981,1.2635;-1.4211,-1.0528,.7973;-1.5166,-.324,-2.0197;-1.9476,-.7609,-2.7609;-2.2286,1.9543,-.7153;-1.4542,2.5091,-.8561;-1.3914,.6624,1.5131;-1.8801,.9199,2.3016;-1.7925,1.171,.7689;1.4627,-1.8998,-.0646;1.433,-1.1433,-.7023;1.9018,-2.6184,-.5308;2.7984,-.4329,1.8726;2.3582,-.6316,2.7044;2.3955,-1.0526,1.2322; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5083826/Gau-12481.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5083826/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-solo/water/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 8h2O-solo CONF23 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 2 3 4 4 5 5 6 6 7 8 8 9 10 11 12 14 14 16 16 19 19 19 22 22 2 3 20 6 12 8 12 12 14 7 10 16 9 11 19 22 16 13 15 18 17 18 20 21 24 23 24 0.9808 0.9732 1.7183 1.8268 1.8759 1.7299 0.988 1.7572 0.9803 0.9737 0.9767 1.8629 0.9757 0.9757 1.8622 1.8474 1.8587 0.9623 0.9629 1.734 0.9628 0.9866 0.9899 0.9626 1.8082 0.9619 0.978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 2 2 7 4 4 9 3 3 3 4 4 5 5 5 15 7 7 7 11 11 17 9 9 9 20 20 21 10 10 23 1 1 1 6 6 6 8 8 8 12 12 12 12 12 12 14 14 14 16 16 16 16 16 16 19 19 19 19 19 19 22 22 22 3 20 20 7 10 10 9 11 11 4 5 13 5 13 13 15 18 18 11 17 18 17 18 18 20 21 24 21 24 24 23 24 24 105.0427 94.9763 98.0874 98.9004 95.7205 103.8789 97.8067 95.8176 103.8917 96.473 92.2193 128.2665 103.612 106.6421 124.5324 103.9656 95.8131 100.5562 106.5867 120.7255 92.6654 123.6492 100.2977 105.8768 94.9382 118.3246 116.5647 105.7947 96.8541 117.509 101.4294 93.0145 104.2873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 1 1 8 12 6 8 6 8 14 1 19 1 1 8 12 6 8 6 8 14 1 19 2 3 4 5 7 9 10 11 18 20 24 2 3 4 5 7 9 10 11 18 20 24 6 12 12 14 16 19 22 16 16 19 22 6 12 12 14 16 19 22 16 16 19 22 5 7 1 2 3 3 1 1 1 4 6 5 7 1 2 3 3 1 1 1 4 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 185.0624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.4914 170.7257 169.3619 171.1295 168.4663 173.156 166.177 168.7621 175.3906 168.2488 169.1448 190.3963 188.1787 188.568 179.8078 174.5808 186.7849 174.2267 180.5846 189.7519 180.3347 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 D61 D62 3 3 20 20 2 2 2 20 20 20 2 2 2 3 3 3 2 2 2 10 10 10 2 2 7 7 9 9 9 11 11 11 4 4 4 9 9 9 4 4 4 11 11 11 3 3 4 4 13 13 5 5 5 15 15 15 9 9 20 20 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 19 19 19 19 19 19 6 6 6 6 12 12 12 12 12 12 19 19 19 19 19 19 16 16 16 16 16 16 22 22 22 22 12 12 12 12 12 12 16 16 16 16 16 16 19 19 19 19 19 19 14 14 14 14 14 14 16 16 16 16 16 16 22 22 22 22 22 22 7 10 7 10 4 5 13 4 5 13 9 21 24 9 21 24 11 17 18 11 17 18 23 24 23 24 3 5 13 3 5 13 7 17 18 7 17 18 20 21 24 20 21 24 15 18 15 18 15 18 7 11 17 7 11 17 10 23 10 23 10 23 25.1721 129.4918 -72.4563 31.8634 -75.5994 28.1467 170.1384 19.6476 123.3937 -94.6146 83.2406 -155.4204 -33.4657 -22.1422 99.1968 -138.8485 39.5852 -171.3496 -61.3417 -57.1592 91.906 -158.0861 -134.9168 -30.361 -35.6047 68.9511 -25.2341 -117.5897 108.0351 79.0053 -13.3503 -147.7256 -76.2731 134.5436 18.0713 21.1244 -128.0588 115.4688 19.8274 -89.3566 117.8796 -76.3414 174.4745 21.7107 21.8817 -78.4997 118.3204 17.9389 -120.1752 139.4433 92.391 -14.042 -145.0583 -12.2101 -118.6431 110.3406 -62.1229 38.4616 34.9265 135.511 145.6517 -113.7638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 416 280 499.3292239118 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= 2.35D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Berny optimization. local minimum Step number 32 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00164 0.00229 0.00291 0.00352 0.00359 0.00427 0.00471 0.00534 0.00602 0.00724 0.00902 0.01229 0.01262 0.01795 0.02306 0.02499 0.02849 0.03108 0.03274 0.03819 0.04018 0.04141 0.04387 0.04449 0.04571 0.04701 0.04964 0.05132 0.05200 0.05313 0.05504 0.05575 0.05744 0.05818 0.05943 0.06090 0.06153 0.06324 0.06424 0.06534 0.06693 0.06868 0.07035 0.07347 0.07393 0.07891 0.08594 0.09416 0.10195 0.41226 0.44343 0.46129 0.46654 0.47549 0.48439 0.49405 0.49727 0.50311 0.51660 0.53601 0.54896 0.54949 0.54979 0.55066 0.63147 -1.14358704e-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 A54 A55 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 D61 D62 1.85796 1.84584 3.35191 3.44713 3.54087 3.35666 1.86624 3.37958 1.85711 1.85041 1.85134 3.44348 1.84742 1.84961 3.52101 3.48858 3.49300 1.82374 1.82394 3.35460 1.82352 1.86264 1.86660 1.82363 3.39557 1.82364 1.85509 1.83078 1.64177 1.74211 1.74063 1.71305 1.82141 1.74105 1.66219 1.83420 1.63787 1.81909 2.15966 1.77211 1.85743 2.11626 1.83693 1.67575 1.91030 1.69752 2.10400 1.83858 2.14625 1.77803 1.85671 1.63920 2.14261 1.83151 1.85807 1.76707 2.12295 1.90836 1.63801 1.83612 3.19576 3.00817 2.96040 3.02368 3.02388 2.95142 2.99870 2.99499 2.95356 3.01272 2.92737 2.99112 3.30617 3.31498 3.35000 3.10717 3.11722 3.19749 2.97015 3.23633 3.37332 3.17756 0.31892 2.16040 -1.42080 0.42069 -1.25554 0.52234 3.10267 0.39909 2.17697 -1.52589 1.35397 -2.74092 -0.47400 -0.47859 1.70970 -2.30656 0.78559 -3.13799 -1.02456 -0.95606 1.40355 -2.76621 -2.33426 -0.47397 -0.57664 1.28366 -0.45418 -2.26968 1.75258 1.38559 -0.42990 -2.69083 -1.42914 2.47644 0.43032 0.30279 -2.07482 2.16224 0.38899 -1.53459 2.16427 -1.28880 3.07080 0.48648 0.78662 -1.13099 2.45666 0.53906 -1.80383 2.56175 1.26648 -0.45530 -2.72077 -0.60021 -2.32198 1.69573 -1.08605 0.81763 0.58659 2.49027 2.61055 -1.76896 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00003 -0.00001 -0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 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 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00013 0.00012 0.00007 0.00015 -0.00001 0.00011 -0.00004 0.00002 -0.00003 -0.00036 -0.00003 -0.00000 0.00035 0.00024 -0.00002 -0.00001 -0.00002 0.00030 0.00000 -0.00004 -0.00003 -0.00001 -0.00019 -0.00001 0.00001 -0.00003 0.00017 0.00010 0.00001 0.00032 -0.00000 0.00028 -0.00009 -0.00002 -0.00024 0.00001 -0.00091 0.00028 -0.00001 0.00084 0.00014 -0.00011 0.00006 0.00013 -0.00020 -0.00007 0.00021 -0.00002 -0.00007 -0.00001 0.00055 -0.00040 0.00009 0.00029 -0.00039 0.00020 -0.00041 -0.00002 -0.00008 0.00009 0.00023 0.00025 0.00004 -0.00033 -0.00023 -0.00015 0.00033 0.00010 0.00058 -0.00024 0.00001 0.00002 0.00053 -0.00030 0.00020 -0.00019 0.00007 0.00003 0.00031 0.00022 -0.00020 -0.00015 -0.00031 -0.00026 -0.00021 0.00002 0.00024 -0.00001 0.00022 0.00044 0.00004 0.00075 0.00044 0.00006 0.00077 0.00046 0.00015 0.00036 0.00015 -0.00017 0.00004 -0.00017 0.00011 -0.00004 0.00018 0.00003 0.00015 0.00015 -0.00099 0.00014 0.00015 -0.00099 0.00003 0.00001 -0.00002 0.00029 0.00027 0.00023 -0.00035 -0.00052 -0.00009 -0.00026 -0.00043 -0.00001 0.00026 0.00024 0.00006 0.00004 0.00054 0.00052 -0.00035 -0.00052 -0.00069 -0.00052 -0.00068 -0.00085 -0.00013 0.00007 -0.00008 0.00013 0.00010 0.00031 -0.00001 -0.00000 0.00002 0.00006 -0.00010 0.00001 -0.00001 0.00023 -0.00004 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00029 -0.00016 -0.00033 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00013 -0.00000 -0.00000 0.00003 0.00005 -0.00020 -0.00009 0.00002 -0.00002 -0.00004 -0.00002 0.00000 0.00000 -0.00005 -0.00011 0.00002 -0.00001 0.00014 -0.00006 0.00012 0.00017 0.00005 -0.00001 -0.00005 0.00011 -0.00016 0.00001 0.00002 0.00012 -0.00009 -0.00001 -0.00001 -0.00003 0.00020 -0.00012 -0.00003 0.00011 0.00010 -0.00016 -0.00031 0.00005 0.00005 0.00017 0.00010 0.00001 -0.00012 0.00013 -0.00012 -0.00036 0.00003 0.00003 -0.00001 -0.00001 0.00008 0.00017 -0.00022 -0.00002 -0.00013 -0.00032 -0.00036 -0.00010 -0.00014 0.00000 0.00005 -0.00005 0.00006 0.00011 0.00001 -0.00001 0.00010 0.00009 -0.00004 0.00007 0.00006 0.00001 0.00020 0.00016 0.00001 0.00020 0.00016 0.00028 0.00023 0.00021 0.00016 -0.00002 0.00005 -0.00017 -0.00003 0.00004 -0.00018 -0.00002 -0.00012 -0.00007 -0.00002 -0.00013 -0.00008 0.00013 0.00008 0.00012 0.00015 0.00010 0.00014 0.00006 -0.00010 0.00004 -0.00012 0.00014 -0.00002 0.00031 0.00028 0.00019 0.00030 0.00027 0.00017 -0.00015 0.00004 -0.00013 0.00006 -0.00013 0.00007 -0.00003 -0.00001 0.00015 0.00018 -0.00004 0.00016 -0.00002 0.00034 -0.00008 0.00002 -0.00003 -0.00036 -0.00006 0.00002 0.00064 0.00008 -0.00035 -0.00001 -0.00002 0.00031 -0.00000 -0.00005 -0.00004 -0.00002 -0.00032 -0.00001 0.00001 -0.00001 0.00022 -0.00010 -0.00008 0.00035 -0.00002 0.00025 -0.00011 -0.00002 -0.00024 -0.00004 -0.00102 0.00029 -0.00002 0.00099 0.00009 0.00001 0.00023 0.00018 -0.00020 -0.00011 0.00032 -0.00018 -0.00006 0.00001 0.00066 -0.00049 0.00009 0.00028 -0.00041 0.00040 -0.00053 -0.00005 0.00003 0.00018 0.00008 -0.00006 0.00009 -0.00028 -0.00006 -0.00005 0.00034 -0.00002 0.00070 -0.00035 -0.00035 0.00005 0.00056 -0.00031 0.00018 -0.00010 0.00024 -0.00020 0.00029 0.00009 -0.00052 -0.00050 -0.00041 -0.00039 -0.00020 0.00007 0.00019 0.00005 0.00033 0.00045 0.00003 0.00085 0.00053 0.00002 0.00084 0.00052 0.00016 0.00056 0.00031 -0.00017 0.00024 -0.00001 0.00039 0.00018 0.00039 0.00018 0.00013 0.00020 -0.00116 0.00011 0.00018 -0.00118 0.00001 -0.00011 -0.00010 0.00027 0.00014 0.00016 -0.00022 -0.00044 0.00003 -0.00011 -0.00033 0.00014 0.00032 0.00014 0.00009 -0.00008 0.00068 0.00051 -0.00004 -0.00023 -0.00050 -0.00022 -0.00041 -0.00068 -0.00029 0.00011 -0.00021 0.00019 -0.00002 0.00038 1.85794 1.84584 3.35206 3.44731 3.54083 3.35682 1.86622 3.37992 1.85703 1.85042 1.85132 3.44313 1.84736 1.84963 3.52165 3.48866 3.49265 1.82373 1.82392 3.35491 1.82352 1.86259 1.86656 1.82361 3.39525 1.82363 1.85510 1.83077 1.64198 1.74201 1.74055 1.71339 1.82140 1.74130 1.66208 1.83418 1.63763 1.81905 2.15863 1.77240 1.85741 2.11725 1.83701 1.67576 1.91052 1.69770 2.10380 1.83847 2.14657 1.77785 1.85665 1.63921 2.14327 1.83102 1.85816 1.76736 2.12254 1.90876 1.63748 1.83607 3.19579 3.00836 2.96048 3.02362 3.02397 2.95114 2.99864 2.99494 2.95390 3.01270 2.92807 2.99077 3.30582 3.31503 3.35056 3.10686 3.11740 3.19739 2.97039 3.23613 3.37361 3.17765 0.31840 2.15990 -1.42121 0.42029 -1.25574 0.52241 3.10286 0.39915 2.17730 -1.52544 1.35400 -2.74008 -0.47347 -0.47857 1.71054 -2.30604 0.78574 -3.13743 -1.02425 -0.95622 1.40379 -2.76621 -2.33387 -0.47379 -0.57625 1.28384 -0.45405 -2.26947 1.75142 1.38571 -0.42972 -2.69201 -1.42912 2.47633 0.43022 0.30306 -2.07468 2.16240 0.38877 -1.53503 2.16429 -1.28891 3.07047 0.48661 0.78693 -1.13085 2.45676 0.53898 -1.80315 2.56226 1.26644 -0.45553 -2.72127 -0.60043 -2.32240 1.69505 -1.08633 0.81774 0.58638 2.49046 2.61053 -1.76858 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.001657 0.000320 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.651709e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 3 4 4 5 5 6 6 7 8 8 9 10 11 12 14 14 16 16 19 19 19 22 22 2 3 20 6 12 8 12 12 14 7 10 16 9 11 19 22 16 13 15 18 17 18 20 21 24 23 24 0.9832 0.9768 1.7738 1.8241 1.8737 1.7763 0.9876 1.7884 0.9827 0.9792 0.9797 1.8222 0.9776 0.9788 1.8632 1.8461 1.8484 0.9651 0.9652 1.7752 0.965 0.9857 0.9878 0.965 1.7969 0.965 0.9817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 2 2 7 4 4 9 3 3 3 4 4 5 5 5 15 7 7 7 11 11 17 9 9 9 20 20 21 10 10 23 1 1 1 6 6 6 8 8 8 12 12 12 12 12 12 14 14 14 16 16 16 16 16 16 19 19 19 19 19 19 22 22 22 3 20 20 7 10 10 9 11 11 4 5 13 5 13 13 15 18 18 11 17 18 17 18 18 20 21 24 21 24 24 23 24 24 104.896 94.0663 99.8156 99.7305 98.1503 104.3593 99.7551 95.2365 105.0917 93.8432 104.2261 123.7392 101.5344 106.4229 121.2529 105.2482 96.0134 109.4519 97.2609 120.5502 105.3429 122.9711 101.8736 106.3816 93.9195 122.7623 104.9375 106.4597 101.2459 121.6361 109.3409 93.8508 105.202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 1 8 12 6 8 6 8 14 1 19 1 1 8 12 6 8 6 8 14 1 2 3 4 5 7 9 10 11 18 20 24 2 3 4 5 7 9 10 11 18 20 6 12 12 14 16 19 22 16 16 19 22 6 12 12 14 16 19 22 16 16 19 5 7 1 2 3 3 1 1 1 4 6 5 7 1 2 3 3 1 1 1 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 183.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.3555 169.6186 173.2439 173.2555 169.1041 171.8126 171.6003 169.2264 172.6162 167.7259 171.3787 189.4294 189.9345 191.9407 178.0276 178.6033 183.203 170.177 185.428 193.2769 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 D61 3 3 20 20 2 2 2 20 20 20 2 2 2 3 3 3 2 2 2 10 10 10 2 2 7 7 9 9 9 11 11 11 4 4 4 9 9 9 4 4 4 11 11 11 3 3 4 4 13 13 5 5 5 15 15 15 9 9 20 20 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 19 19 19 19 19 6 6 6 6 12 12 12 12 12 12 19 19 19 19 19 19 16 16 16 16 16 16 22 22 22 22 12 12 12 12 12 12 16 16 16 16 16 16 19 19 19 19 19 19 14 14 14 14 14 14 16 16 16 16 16 16 22 22 22 22 22 7 10 7 10 4 5 13 4 5 13 9 21 24 9 21 24 11 17 18 11 17 18 23 24 23 24 3 5 13 3 5 13 7 17 18 7 17 18 20 21 24 20 21 24 15 18 15 18 15 18 7 11 17 7 11 17 10 23 10 23 10 18.2727 123.7819 -81.4057 24.1035 -71.9371 29.928 177.7697 22.8663 124.7314 -87.4269 77.5767 -157.0433 -27.158 -27.4212 97.9588 -132.1559 45.0107 -179.7936 -58.7032 -54.778 80.4177 -158.4919 -133.7434 -27.1565 -33.0388 73.548 -26.0228 -130.0429 100.4153 79.3886 -24.6316 -154.1734 -81.8834 141.8894 24.6554 17.3485 -118.8786 123.8873 22.2875 -87.9257 124.0033 -73.8428 175.9439 27.873 45.0698 -64.8009 140.7565 30.8858 -103.3517 146.7776 72.5638 -26.0865 -155.8886 -34.3894 -133.0397 97.1583 -62.226 46.8465 33.6093 142.6818 149.5736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0230092991 PCM SMD-Coulomb. 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1.1998319 0.7010091 0.6189819 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= 2.31D-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 -6.87671171e-01 -8.66056080e-01 1.20613226e+00 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 0.002143380 0.000444198 -0.001204459 0.000008117 0.001236422 0.001425237 -0.003312442 -0.000179009 -0.001196465 -0.000447777 -0.000862906 0.000329389 0.000400103 -0.002360268 -0.001818747 0.001226183 0.002487842 -0.001994928 -0.003433347 -0.000689869 0.001331841 -0.001397898 -0.001838622 -0.000078486 0.002743817 -0.000932571 -0.000013647 0.002132727 -0.001358161 0.000976601 -0.000410804 0.002531261 0.001756374 0.001306492 0.001483646 -0.000304764 -0.001100283 -0.000941863 -0.002161276 -0.002165274 0.001108718 0.000859498 0.001857385 0.002916981 -0.000395398 0.001296316 -0.001291379 -0.000485036 -0.000880797 0.000318897 0.002179056 -0.000678785 0.000351379 -0.000179292 -0.000711954 0.000424978 0.001683318 0.000150591 0.000111934 -0.000495466 0.001239799 -0.002493819 -0.000979328 0.001948616 0.002022393 -0.000457683 -0.000671726 -0.000506698 0.003737064 -0.001242439 -0.001983481 -0.002513401 0.003737064 0.001560078 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -611.844638383097 -611.844638759669 -0.000000376572 -611.844638760891 -0.000000001221 -611.844638763559 -0.000000002668 -611.844638763670 -0.000000000111 -611.844638764 5 6.097351945197e+02 -2.432685377015e+03 7.179932135479e+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) PT11910.500S Thu May 4 16:03:25 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 -0.769518 0.385115 0.387398 0.396320 0.398113 -0.771476 0.370714 -0.717649 0.378764 0.395729 0.354900 -0.768925 0.353873 -0.693695 0.308171 -0.749600 0.345981 0.407745 -0.753089 0.412255 0.334090 -0.706172 0.309434 0.391522 -0.00000 -19.13034 -19.12992 -19.12975 -19.12539 -19.12284 -19.11582 -19.11361 -19.11088 -1.02917 -1.02238 -1.01775 -1.00944 -1.00805 -1.00410 -0.99526 -0.98943 -0.54816 -0.54321 -0.53805 -0.53071 -0.52925 -0.52380 -0.52048 -0.51808 -0.43686 -0.42650 -0.41869 -0.40347 -0.39311 -0.39047 -0.38637 -0.37030 -0.33087 -0.32963 -0.32782 -0.32508 -0.32128 -0.31827 -0.31809 -0.31137 0.00607 0.03738 0.04922 0.06631 0.07444 0.07940 0.10260 0.10915 0.11096 0.12628 0.12878 0.14267 0.14610 0.15311 0.16027 0.16219 0.16493 0.17647 0.18125 0.19102 0.19739 0.20676 0.21631 0.21809 0.22379 0.23050 0.23878 0.24246 0.24731 0.26134 0.26495 0.26720 0.26844 0.27394 0.27821 0.28163 0.28241 0.28782 0.29485 0.33061 0.34916 0.37101 0.37989 0.44738 0.45523 0.46647 0.47528 0.49814 0.50931 0.52613 0.52731 0.54911 0.55190 0.55718 0.56463 0.57939 0.58492 0.60205 0.61659 0.64225 0.65080 0.65487 0.67263 0.67788 0.92648 0.93997 0.94114 0.95367 0.97149 0.98482 0.99285 1.02007 1.02515 1.03385 1.04311 1.04813 1.05131 1.05533 1.06464 1.06857 1.08547 1.08924 1.09020 1.11324 1.11931 1.12682 1.13842 1.15115 1.22280 1.23499 1.25683 1.26958 1.28403 1.28574 1.29745 1.31005 1.32320 1.32724 1.35658 1.36581 1.37252 1.38221 1.39630 1.42003 1.42653 1.43673 1.44605 1.46831 1.49102 1.51957 1.52425 1.53914 1.56537 1.58431 1.59680 1.61836 1.63576 1.65879 1.67574 1.70035 1.72837 1.74743 1.75007 1.76904 1.78708 1.80167 1.82094 1.85339 2.01465 2.02517 2.03748 2.04466 2.05620 2.22361 2.25281 2.26795 2.28575 2.30066 2.32635 2.34560 2.36670 2.37616 2.42476 2.46856 2.55234 2.55746 2.56162 2.59106 2.60120 2.67489 2.68865 2.70247 2.70728 2.72724 2.75797 2.76547 2.78143 2.80029 2.82047 2.83619 3.06148 3.06963 3.07867 3.08852 3.10036 3.10320 3.11687 3.12106 3.13651 3.14093 3.15293 3.17030 3.18061 3.18633 3.20089 3.21014 3.29138 3.30999 3.31358 3.31711 3.32578 3.34735 3.35081 3.37590 3.68396 3.68925 3.70647 3.72182 3.72725 3.73700 3.74292 3.77490 3.90246 3.90450 3.92238 3.93095 3.93324 3.94128 3.94603 3.95217 5.00454 5.00955 5.02313 5.02955 5.04495 5.05482 5.06013 5.07880 5.33365 5.36513 5.38593 5.42776 5.44390 5.45794 5.49562 5.50329 5.63534 5.64595 5.65309 5.66697 5.68195 5.70864 5.74175 5.76221 49.87755 49.87849 49.90088 49.90838 49.92508 49.93264 49.94083 49.97699 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 -0.769878 0.383203 0.383386 0.378326 0.398242 -0.776109 0.383641 -0.737056 0.384520 0.395917 0.367899 -0.727368 0.341997 -0.714780 0.315143 -0.752485 0.345631 0.414902 -0.733462 0.388701 0.339535 -0.721936 0.314927 0.397104 0.00000 -8.03863385e-01 -6.38928915e-01 1.35205014e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0432 -1.6240 3.4366 4.3153 -56.3023 -40.7355 -65.8314 -4.6622 14.2217 7.6276 -2.0126 13.5542 -11.5416 -4.6622 14.2217 7.6276 -3.7654 -26.1288 9.3707 -13.6354 -31.0649 7.0229 -8.5755 23.2955 27.0693 7.9459 -1558.9365 -494.3461 -519.0295 -12.3142 138.6604 -30.5082 55.1972 43.4208 26.7841 -214.1061 -244.3448 -184.6294 10.4184 29.2750 -16.8434 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -611.8446388 9.622E-9 1.261E-5 -12.1268108,2.3722962,9.7545147,-10.4572233,0.6681426,3.3111669 C01 [X(H16O8)] -1.3555741 -1.0221313 0.0115114 0.000002921 0.000018993 0.000003461 0.000001768 0.000004185 -0.000006773 -0.000002165 -0.000017258 0.000002040 0.000000351 0.000010238 -0.000008882 -0.000019034 0.000046415 0.000016282 0.000003109 -0.000002215 0.000019241 0.000010171 -0.000002888 -0.000004818 0.000014402 -0.000014172 -0.000007406 -0.000034285 0.000009153 0.000000890 0.000001967 -0.000016095 -0.000006551 -0.000009021 0.000032054 -0.000002697 -0.000009730 0.000004856 0.000005876 0.000018873 0.000005454 -0.000003604 0.000025847 -0.000009003 0.000009013 0.000004649 -0.000001998 -0.000004397 -0.000003984 -0.000015354 0.000012951 0.000007385 0.000003913 -0.000001903 0.000003078 -0.000022256 0.000008363 0.000000427 -0.000010762 -0.000019398 -0.000007679 -0.000009394 0.000001270 0.000002832 0.000008848 -0.000002438 -0.000008418 -0.000005259 0.000009144 0.000003452 -0.000019640 -0.000010795 -0.000006915 0.000002186 -0.000008871 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:1.3039,.2822,-1.6193;1.278,.8139,-.7926;.3679,.1685,-1.8741;-1.4434,-.8707,-1.2627;-2.2842,1.1715,-1.3114;1.2849,1.5491,.8768;.3621,1.3606,1.1445;-1.1929,-1.6807,.2982;-.2402,-1.8878,.2263;1.8147,.8606,1.3296;-1.2359,-.8614,.8319;-1.454,-.2427,-2.0248;-1.8351,-.7239,-2.7696;-2.6699,1.8646,-.7311;-2.2605,2.6909,-1.0161;-1.3621,.8689,1.4697;-1.7854,1.09,2.3082;-1.8953,1.3063,.7654;1.587,-1.9959,-.1224;1.5756,-1.2528,-.7731;1.9889,-2.7483,-.5736;2.7328,-.6059,1.9734;2.3327,-.8946,2.8028;2.3751,-1.2129,1.2899; Gaussian 16 GINC-CIBELES2-213 LAMSABHI Optimization 8h2O-solo CONF23 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:1.3039,.2822,-1.6193;1.278,.8139,-.7926;.3679,.1685,-1.8741;-1.4434,-.8707,-1.2627;-2.2842,1.1715,-1.3114;1.2849,1.5491,.8768;.3621,1.3606,1.1445;-1.1929,-1.6807,.2982;-.2402,-1.8878,.2263;1.8147,.8606,1.3296;-1.2359,-.8614,.8319;-1.454,-.2427,-2.0248;-1.8351,-.7239,-2.7696;-2.6699,1.8646,-.7311;-2.2605,2.6909,-1.0161;-1.3621,.8689,1.4697;-1.7854,1.09,2.3082;-1.8953,1.3063,.7654;1.587,-1.9959,-.1224;1.5756,-1.2528,-.7731;1.9889,-2.7483,-.5736;2.7328,-.6059,1.9734;2.3327,-.8946,2.8028;2.3751,-1.2129,1.2899; Optimization 8h2O-solo CONF23 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/CONF23/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 2 3 4 4 5 5 6 6 7 8 8 9 10 11 12 14 14 16 16 19 19 19 22 22 2 3 20 6 12 8 12 12 14 7 10 16 9 11 19 22 16 13 15 18 17 18 20 21 24 23 24 0.9832 0.9768 1.7738 1.8241 1.8737 1.7763 0.9876 1.7884 0.9827 0.9792 0.9797 1.8222 0.9776 0.9788 1.8632 1.8461 1.8484 0.9651 0.9652 1.7752 0.965 0.9857 0.9878 0.965 1.7969 0.965 0.9817 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 2 2 7 4 4 9 3 3 3 4 4 5 5 5 15 7 7 7 11 11 17 9 9 9 20 20 21 10 10 23 1 1 1 6 6 6 8 8 8 12 12 12 12 12 12 14 14 14 16 16 16 16 16 16 19 19 19 19 19 19 22 22 22 3 20 20 7 10 10 9 11 11 4 5 13 5 13 13 15 18 18 11 17 18 17 18 18 20 21 24 21 24 24 23 24 24 104.896 94.0663 99.8156 99.7305 98.1503 104.3593 99.7551 95.2365 105.0917 93.8432 104.2261 123.7392 101.5344 106.4229 121.2529 105.2482 96.0134 109.4519 97.2609 120.5502 105.3429 122.9711 101.8736 106.3816 93.9195 122.7623 104.9375 106.4597 101.2459 121.6361 109.3409 93.8508 105.202 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 1 1 8 12 6 8 6 8 14 1 19 1 1 8 12 6 8 6 8 14 1 19 2 3 4 5 7 9 10 11 18 20 24 2 3 4 5 7 9 10 11 18 20 24 6 12 12 14 16 19 22 16 16 19 22 6 12 12 14 16 19 22 16 16 19 22 5 7 1 2 3 3 1 1 1 4 6 5 7 1 2 3 3 1 1 1 4 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 183.1036 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.3555 169.6186 173.2439 173.2555 169.1041 171.8126 171.6003 169.2264 172.6162 167.7259 171.3787 189.4294 189.9345 191.9407 178.0276 178.6033 183.203 170.177 185.428 193.2769 182.0606 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 D61 D62 3 3 20 20 2 2 2 20 20 20 2 2 2 3 3 3 2 2 2 10 10 10 2 2 7 7 9 9 9 11 11 11 4 4 4 9 9 9 4 4 4 11 11 11 3 3 4 4 13 13 5 5 5 15 15 15 9 9 20 20 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 19 19 19 19 19 19 6 6 6 6 12 12 12 12 12 12 19 19 19 19 19 19 16 16 16 16 16 16 22 22 22 22 12 12 12 12 12 12 16 16 16 16 16 16 19 19 19 19 19 19 14 14 14 14 14 14 16 16 16 16 16 16 22 22 22 22 22 22 7 10 7 10 4 5 13 4 5 13 9 21 24 9 21 24 11 17 18 11 17 18 23 24 23 24 3 5 13 3 5 13 7 17 18 7 17 18 20 21 24 20 21 24 15 18 15 18 15 18 7 11 17 7 11 17 10 23 10 23 10 23 18.2727 123.7819 -81.4057 24.1035 -71.9371 29.928 177.7697 22.8663 124.7314 -87.4269 77.5767 -157.0433 -27.158 -27.4212 97.9588 -132.1559 45.0107 -179.7936 -58.7032 -54.778 80.4177 -158.4919 -133.7434 -27.1565 -33.0388 73.548 -26.0228 -130.0429 100.4153 79.3886 -24.6316 -154.1734 -81.8834 141.8894 24.6554 17.3485 -118.8786 123.8873 22.2875 -87.9257 124.0033 -73.8428 175.9439 27.873 45.0698 -64.8009 140.7565 30.8858 -103.3517 146.7776 72.5638 -26.0865 -155.8886 -34.3894 -133.0397 97.1583 -62.226 46.8465 33.6093 142.6818 149.5736 -101.3539 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00049 0.00072 0.00094 0.00111 0.00139 0.00170 0.00186 0.00263 0.00273 0.00337 0.00374 0.00400 0.00461 0.00493 0.00546 0.00570 0.00591 0.00671 0.00722 0.00799 0.00844 0.00876 0.00894 0.01002 0.01057 0.01076 0.01106 0.01163 0.01179 0.01225 0.01293 0.01296 0.01349 0.01403 0.01497 0.01513 0.01618 0.01666 0.01738 0.01791 0.01966 0.02060 0.03876 0.04135 0.04269 0.04472 0.04706 0.05059 0.05430 0.06145 0.35426 0.38909 0.41127 0.41542 0.43490 0.44070 0.44504 0.44872 0.45287 0.46579 0.47541 0.52647 0.52670 0.52686 0.52713 0.52718 Angle between quadratic step and forces= 59.66 degrees. 1 2 3 0.00139628 0.00000308 0.00000000 0.00000324 0.00000122 0.00000122 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 A54 A55 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 D61 D62 1.85796 1.84584 3.35191 3.44713 3.54087 3.35666 1.86624 3.37958 1.85711 1.85041 1.85134 3.44348 1.84742 1.84961 3.52101 3.48858 3.49300 1.82374 1.82394 3.35460 1.82352 1.86264 1.86660 1.82363 3.39557 1.82364 1.85509 1.83078 1.64177 1.74211 1.74063 1.71305 1.82141 1.74105 1.66219 1.83420 1.63787 1.81909 2.15966 1.77211 1.85743 2.11626 1.83693 1.67575 1.91030 1.69752 2.10400 1.83858 2.14625 1.77803 1.85671 1.63920 2.14261 1.83151 1.85807 1.76707 2.12295 1.90836 1.63801 1.83612 3.19576 3.00817 2.96040 3.02368 3.02388 2.95142 2.99870 2.99499 2.95356 3.01272 2.92737 2.99112 3.30617 3.31498 3.35000 3.10717 3.11722 3.19749 2.97015 3.23633 3.37332 3.17756 0.31892 2.16040 -1.42080 0.42069 -1.25554 0.52234 3.10267 0.39909 2.17697 -1.52589 1.35397 -2.74092 -0.47400 -0.47859 1.70970 -2.30656 0.78559 -3.13799 -1.02456 -0.95606 1.40355 -2.76621 -2.33426 -0.47397 -0.57664 1.28366 -0.45418 -2.26968 1.75258 1.38559 -0.42990 -2.69083 -1.42914 2.47644 0.43032 0.30279 -2.07482 2.16224 0.38899 -1.53459 2.16427 -1.28880 3.07080 0.48648 0.78662 -1.13099 2.45666 0.53906 -1.80383 2.56175 1.26648 -0.45530 -2.72077 -0.60021 -2.32198 1.69573 -1.08605 0.81763 0.58659 2.49027 2.61055 -1.76896 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00003 -0.00001 -0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 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 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00012 0.00018 0.00087 -0.00178 0.00015 -0.00004 0.00154 -0.00022 -0.00003 0.00002 0.00039 -0.00014 0.00009 0.00164 -0.00070 -0.00166 -0.00001 -0.00000 -0.00025 -0.00000 -0.00001 -0.00003 -0.00002 -0.00081 -0.00001 0.00007 0.00009 0.00034 -0.00150 -0.00075 -0.00024 -0.00015 -0.00072 0.00008 0.00001 0.00040 -0.00085 -0.00486 0.00008 -0.00001 0.00509 -0.00016 0.00102 0.00093 0.00114 -0.00117 -0.00095 0.00152 -0.00082 -0.00004 0.00059 0.00342 -0.00084 0.00001 -0.00048 -0.00253 0.00120 -0.00034 -0.00006 0.00009 0.00131 -0.00012 -0.00173 0.00036 -0.00075 0.00040 0.00013 0.00057 0.00004 0.00114 -0.00041 -0.00102 0.00015 0.00089 -0.00060 0.00017 0.00023 0.00080 -0.00058 -0.00021 -0.00030 -0.00167 -0.00200 -0.00012 -0.00046 0.00049 0.00076 0.00123 0.00075 0.00102 0.00149 -0.00008 0.00415 0.00070 -0.00018 0.00405 0.00060 0.00005 0.00230 0.00071 0.00053 0.00278 0.00119 0.00075 0.00071 -0.00005 -0.00010 -0.00104 -0.00022 -0.00645 -0.00107 -0.00024 -0.00647 0.00090 0.00018 0.00001 0.00031 -0.00041 -0.00057 0.00092 -0.00025 0.00048 0.00112 -0.00005 0.00068 0.00050 -0.00041 0.00063 -0.00028 0.00321 0.00230 0.00157 0.00057 -0.00089 0.00112 0.00012 -0.00133 -0.00121 0.00018 -0.00073 0.00066 -0.00223 -0.00084 -0.00006 0.00012 0.00018 0.00087 -0.00178 0.00015 -0.00004 0.00154 -0.00022 -0.00003 0.00002 0.00039 -0.00014 0.00009 0.00164 -0.00070 -0.00166 -0.00001 -0.00000 -0.00025 -0.00000 -0.00001 -0.00003 -0.00002 -0.00081 -0.00001 0.00007 0.00009 0.00034 -0.00150 -0.00075 -0.00024 -0.00015 -0.00072 0.00008 0.00001 0.00040 -0.00085 -0.00485 0.00007 -0.00002 0.00509 -0.00016 0.00103 0.00093 0.00114 -0.00117 -0.00095 0.00152 -0.00082 -0.00005 0.00059 0.00342 -0.00084 0.00000 -0.00048 -0.00253 0.00120 -0.00034 -0.00006 0.00009 0.00131 -0.00012 -0.00173 0.00036 -0.00075 0.00040 0.00013 0.00057 0.00004 0.00114 -0.00041 -0.00102 0.00015 0.00089 -0.00061 0.00017 0.00023 0.00080 -0.00058 -0.00021 -0.00030 -0.00167 -0.00200 -0.00012 -0.00046 0.00049 0.00076 0.00123 0.00075 0.00102 0.00149 -0.00008 0.00415 0.00070 -0.00018 0.00405 0.00060 0.00005 0.00230 0.00071 0.00053 0.00278 0.00119 0.00075 0.00071 -0.00005 -0.00010 -0.00104 -0.00022 -0.00645 -0.00107 -0.00024 -0.00647 0.00090 0.00018 0.00001 0.00031 -0.00041 -0.00057 0.00092 -0.00025 0.00048 0.00112 -0.00005 0.00068 0.00050 -0.00041 0.00063 -0.00028 0.00322 0.00231 0.00157 0.00057 -0.00089 0.00112 0.00012 -0.00133 -0.00121 0.00018 -0.00073 0.00066 -0.00223 -0.00084 1.85790 1.84596 3.35210 3.44800 3.53909 3.35680 1.86621 3.38112 1.85689 1.85038 1.85136 3.44388 1.84728 1.84970 3.52265 3.48788 3.49134 1.82373 1.82394 3.35435 1.82352 1.86263 1.86657 1.82361 3.39476 1.82363 1.85516 1.83087 1.64210 1.74061 1.73988 1.71281 1.82126 1.74033 1.66227 1.83421 1.63827 1.81824 2.15480 1.77218 1.85741 2.12135 1.83676 1.67678 1.91122 1.69866 2.10283 1.83763 2.14777 1.77721 1.85666 1.63979 2.14602 1.83066 1.85808 1.76659 2.12042 1.90956 1.63766 1.83606 3.19585 3.00948 2.96029 3.02195 3.02424 2.95067 2.99910 2.99512 2.95413 3.01276 2.92851 2.99071 3.30515 3.31513 3.35089 3.10656 3.11739 3.19773 2.97095 3.23575 3.37311 3.17726 0.31725 2.15840 -1.42092 0.42023 -1.25505 0.52310 3.10390 0.39984 2.17799 -1.52439 1.35389 -2.73677 -0.47329 -0.47877 1.71375 -2.30596 0.78564 -3.13569 -1.02386 -0.95552 1.40633 -2.76502 -2.33351 -0.47326 -0.57669 1.28356 -0.45523 -2.26990 1.74613 1.38452 -0.43015 -2.69731 -1.42824 2.47661 0.43033 0.30310 -2.07523 2.16167 0.38991 -1.53484 2.16474 -1.28768 3.07075 0.48715 0.78711 -1.13140 2.45729 0.53878 -1.80061 2.56406 1.26805 -0.45473 -2.72165 -0.59909 -2.32186 1.69440 -1.08726 0.81781 0.58586 2.49093 2.60832 -1.76980 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.009406 0.001397 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.173993e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 280 A 272 A 272 416 280 40 40 493.1252450639 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) -0.0221899571 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.983192 0.000000 0.976778 1.553871 0.000000 3.000667 3.234882 2.175843 0.000000 3.709489 3.617483 2.890727 2.209067 0.000000 2.799205 1.824142 3.211646 4.228042 4.203518 0.000000 3.112586 2.211356 3.245498 3.746037 3.615279 0.979194 0.000000 3.709910 3.676640 3.251777 1.776266 3.452091 4.111661 3.519014 0.000000 3.240261 3.262233 3.001611 2.167787 3.987775 3.815979 3.429016 0.977612 0.000000 3.048115 2.189519 3.582756 4.509148 4.885997 0.979688 1.547393 4.070318 3.604687 0.000000 3.710370 3.430051 3.309886 2.104867 3.134569 3.488139 2.754720 0.978773 1.553057 3.538269 0.000000 2.836565 3.177789 1.873747 0.987574 1.788397 4.373977 3.989161 2.744489 3.040912 4.811848 2.931089 0.000000 3.491237 3.995509 2.539890 1.563844 2.433238 5.310064 4.948988 3.276997 3.587933 5.712666 3.653551 0.965082 0.000000 4.368471 4.085717 3.662109 3.044411 0.982742 4.280802 3.600666 3.976166 4.571732 5.036486 3.454009 2.755500 3.398887 0.000000 4.343992 4.011663 3.742596 3.662410 1.547998 4.178053 3.649026 4.688026 5.156521 5.045701 4.133190 3.205342 3.862229 0.965188 0.000000 4.122325 3.477232 3.829433 3.240155 2.945554 2.796624 1.822212 2.810978 3.225634 3.179978 1.848414 3.668215 4.553231 2.746822 3.210187 0.000000 5.061750 4.367554 4.793506 4.088092 3.654767 3.418567 2.457470 3.473895 3.948380 3.737815 2.507825 4.545471 5.392267 3.258838 3.720129 0.964967 0.000000 4.119481 3.569225 3.658348 3.009386 2.117206 3.191416 2.289644 3.103803 3.637648 3.779056 2.266695 3.221722 4.076906 1.775178 2.285609 0.985667 1.561795 0.000000 2.740543 2.905090 3.039616 3.427755 5.141254 3.695472 3.790932 2.829086 1.863240 3.212384 3.188500 3.992539 4.509524 5.778798 6.129214 4.408976 5.177176 4.880426 0.000000 1.773756 2.088110 2.165879 3.082230 4.589723 3.264530 3.461128 2.999180 2.167705 2.990751 3.260963 3.430119 3.987291 5.267255 5.507017 4.261688 5.126324 4.578524 0.987764 0.000000 3.278227 3.639040 3.581451 3.972555 5.845452 4.589858 4.741437 3.467507 2.519722 4.083656 3.991938 4.498641 4.852157 6.558042 6.916494 5.337497 6.105944 5.772310 0.965023 1.564325 0.000000 3.967113 3.432707 4.582184 5.289928 6.254619 2.818352 3.189756 4.401448 3.678956 1.846077 4.137550 5.800643 6.586010 6.527407 6.688693 4.381511 4.837591 5.151237 2.763596 3.049724 3.410346 0.000000 4.690165 4.118041 5.183049 5.548617 6.520067 3.283142 3.423304 4.395495 3.774182 2.349322 4.076798 6.170052 6.960605 6.717672 6.966783 4.305686 4.598002 5.183684 3.213304 3.672593 3.867030 0.965028 0.000000 3.441857 3.106252 3.993559 4.605829 5.844810 2.998016 3.270521 3.732631 2.902819 2.148276 3.656864 5.156622 5.868892 6.245587 6.484262 4.281737 4.863100 4.985744 1.796860 2.212839 2.445206 0.981669 1.546539 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:.4161,-1.0479,-1.7768;.507,-.0794,-1.6339;-.4435,-1.2812,-1.3758;-1.4158,-1.4756,.561;-2.8787,-.1004,-.3602;.8613,1.6453,-1.1569;.2297,1.7449,-.4153;-.3461,-.8854,1.8503;.5221,-1.1102,1.4611;1.7256,1.4942,-.7212;-.4779,.0632,1.6486;-1.9238,-1.6101,-.2752;-2.3536,-2.4707,-.1979;-3.2444,.8083,-.2806;-3.2866,1.145,-1.1841;-.965,1.7081,.9602;-1.1026,2.4881,1.5113;-1.8351,1.5043,.5445;2.0084,-1.5001,.4073;1.4997,-1.4747,-.439;2.4561,-2.3547,.4317;3.2687,.9437,.1297;3.3274,1.3709,.993;2.9256,.042,.3114; 1.1998319 0.7010091 0.6189819 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= 2.31D-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 -611.844638763681 -611.844638764 1 6.097352334871e+02 -2.432685371540e+03 7.179931691059e+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= 3.46D+01 1.45D+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= 1.44D+00 1.67D-01. 72 vectors produced by pass 2 Test12= 1.24D-14 1.33D-09 XBig12= 1.33D-02 1.49D-02. 72 vectors produced by pass 3 Test12= 1.24D-14 1.33D-09 XBig12= 3.63D-05 6.13D-04. 72 vectors produced by pass 4 Test12= 1.24D-14 1.33D-09 XBig12= 5.01D-08 1.74D-05. 44 vectors produced by pass 5 Test12= 1.24D-14 1.33D-09 XBig12= 4.80D-11 6.28D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.33D-09 XBig12= 3.75D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 407 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 89.797 0.242 89.090 2.928 0.716 83.792 82.314 0.067 83.528 2.538 0.982 78.140 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3166.200S Thu May 4 16:10:01 2023 -19.13034 -19.12992 -19.12975 -19.12539 -19.12284 -19.11582 -19.11362 -19.11088 -1.02917 -1.02238 -1.01775 -1.00944 -1.00805 -1.00410 -0.99526 -0.98943 -0.54816 -0.54321 -0.53805 -0.53071 -0.52925 -0.52380 -0.52048 -0.51808 -0.43686 -0.42650 -0.41869 -0.40347 -0.39311 -0.39047 -0.38637 -0.37030 -0.33087 -0.32963 -0.32782 -0.32508 -0.32128 -0.31827 -0.31809 -0.31137 0.00607 0.03738 0.04922 0.06631 0.07444 0.07940 0.10260 0.10915 0.11096 0.12628 0.12878 0.14267 0.14610 0.15311 0.16027 0.16219 0.16493 0.17647 0.18125 0.19102 0.19739 0.20676 0.21631 0.21809 0.22379 0.23050 0.23878 0.24246 0.24731 0.26134 0.26495 0.26720 0.26844 0.27394 0.27821 0.28163 0.28241 0.28782 0.29485 0.33061 0.34916 0.37101 0.37989 0.44738 0.45523 0.46647 0.47528 0.49814 0.50931 0.52613 0.52731 0.54911 0.55190 0.55718 0.56463 0.57939 0.58492 0.60205 0.61659 0.64225 0.65080 0.65487 0.67263 0.67788 0.92648 0.93997 0.94114 0.95367 0.97149 0.98482 0.99285 1.02007 1.02515 1.03385 1.04311 1.04813 1.05131 1.05533 1.06464 1.06857 1.08547 1.08924 1.09020 1.11324 1.11931 1.12682 1.13842 1.15115 1.22280 1.23499 1.25683 1.26958 1.28403 1.28574 1.29745 1.31005 1.32320 1.32724 1.35658 1.36581 1.37252 1.38221 1.39630 1.42003 1.42653 1.43673 1.44605 1.46831 1.49102 1.51957 1.52425 1.53914 1.56537 1.58431 1.59680 1.61836 1.63576 1.65879 1.67574 1.70035 1.72837 1.74743 1.75007 1.76904 1.78708 1.80167 1.82094 1.85339 2.01465 2.02517 2.03748 2.04466 2.05620 2.22361 2.25281 2.26795 2.28575 2.30066 2.32635 2.34560 2.36670 2.37616 2.42476 2.46856 2.55234 2.55746 2.56162 2.59106 2.60120 2.67489 2.68865 2.70247 2.70728 2.72724 2.75797 2.76547 2.78143 2.80029 2.82046 2.83619 3.06148 3.06963 3.07867 3.08852 3.10036 3.10320 3.11687 3.12106 3.13651 3.14093 3.15293 3.17030 3.18061 3.18633 3.20089 3.21013 3.29138 3.30999 3.31358 3.31711 3.32578 3.34735 3.35081 3.37590 3.68396 3.68925 3.70647 3.72182 3.72725 3.73700 3.74292 3.77490 3.90246 3.90450 3.92238 3.93095 3.93324 3.94128 3.94603 3.95217 5.00454 5.00955 5.02313 5.02955 5.04495 5.05482 5.06013 5.07880 5.33365 5.36513 5.38593 5.42776 5.44390 5.45794 5.49562 5.50329 5.63534 5.64595 5.65309 5.66697 5.68195 5.70863 5.74174 5.76221 49.87755 49.87849 49.90088 49.90838 49.92508 49.93264 49.94083 49.97699 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 -0.769879 0.383204 0.383387 0.378326 0.398243 -0.776109 0.383641 -0.737057 0.384520 0.395917 0.367899 -0.727368 0.341998 -0.714781 0.315143 -0.752485 0.345631 0.414902 -0.733462 0.388701 0.339534 -0.721937 0.314927 0.397104 -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 -0.003289 0.003449 0.015362 -0.007044 -0.001395 0.008048 -0.005226 -0.009905 -0.00000 -8.03863890e-01 -6.38928202e-01 1.35205091e+00 8.97969034e+01 2.41916725e-01 8.90904006e+01 2.92846235e+00 7.16288683e-01 8.37922472e+01 -10.2397 -0.0003 0.0007 0.0011 7.9546 9.9135 34.3725 34.7618 48.5451 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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0.000001932 -0.000016056 -0.000006576 -0.000009038 0.000032324 -0.000002585 -0.000009681 0.000004816 0.000005934 0.000018878 0.000005458 -0.000003597 0.000025770 -0.000009077 0.000009035 0.000004698 -0.000001903 -0.000004423 -0.000003986 -0.000015369 0.000012908 0.000007382 0.000003913 -0.000001899 0.000003094 -0.000022275 0.000008382 0.000000425 -0.000010632 -0.000019462 -0.000007708 -0.000009538 0.000001378 0.000002830 0.000008864 -0.000002432 -0.000008290 -0.000005150 0.000009154 0.000003403 -0.000019667 -0.000010686 -0.000007004 0.000002097 -0.000009018 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:1.3039,.2822,-1.6193;1.278,.8139,-.7926;.3679,.1685,-1.8741;-1.4434,-.8707,-1.2627;-2.2842,1.1715,-1.3114;1.2849,1.5491,.8768;.3621,1.3606,1.1445;-1.1929,-1.6807,.2982;-.2402,-1.8878,.2263;1.8147,.8606,1.3296;-1.2359,-.8614,.8319;-1.454,-.2427,-2.0248;-1.8351,-.7239,-2.7696;-2.6699,1.8646,-.7311;-2.2605,2.6909,-1.0161;-1.3621,.8689,1.4697;-1.7854,1.09,2.3082;-1.8953,1.3063,.7654;1.587,-1.9959,-.1224;1.5756,-1.2528,-.7731;1.9889,-2.7483,-.5736;2.7328,-.6059,1.9734;2.3327,-.8946,2.8028;2.3751,-1.2129,1.2899; 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:1.3039,.2822,-1.6193;1.278,.8139,-.7926;.3679,.1685,-1.8741;-1.4434,-.8707,-1.2627;-2.2842,1.1715,-1.3114;1.2849,1.5491,.8768;.3621,1.3606,1.1445;-1.1929,-1.6807,.2982;-.2402,-1.8878,.2263;1.8147,.8606,1.3296;-1.2359,-.8614,.8319;-1.454,-.2427,-2.0248;-1.8351,-.7239,-2.7696;-2.6699,1.8646,-.7311;-2.2605,2.6909,-1.0161;-1.3621,.8689,1.4697;-1.7854,1.09,2.3082;-1.8953,1.3063,.7654;1.587,-1.9959,-.1224;1.5756,-1.2528,-.7731;1.9889,-2.7483,-.5736;2.7328,-.6059,1.9734;2.3327,-.8946,2.8028;2.3751,-1.2129,1.2899; 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 CONF23 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 40 493.1252450639 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) -0.0221899571 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.983192 0.000000 0.976778 1.553871 0.000000 3.000667 3.234882 2.175843 0.000000 3.709489 3.617483 2.890727 2.209067 0.000000 2.799205 1.824142 3.211646 4.228042 4.203518 0.000000 3.112586 2.211356 3.245498 3.746037 3.615279 0.979194 0.000000 3.709910 3.676640 3.251777 1.776266 3.452091 4.111661 3.519014 0.000000 3.240261 3.262233 3.001611 2.167787 3.987775 3.815979 3.429016 0.977612 0.000000 3.048115 2.189519 3.582756 4.509148 4.885997 0.979688 1.547393 4.070318 3.604687 0.000000 3.710370 3.430051 3.309886 2.104867 3.134569 3.488139 2.754720 0.978773 1.553057 3.538269 0.000000 2.836565 3.177789 1.873747 0.987574 1.788397 4.373977 3.989161 2.744489 3.040912 4.811848 2.931089 0.000000 3.491237 3.995509 2.539890 1.563844 2.433238 5.310064 4.948988 3.276997 3.587933 5.712666 3.653551 0.965082 0.000000 4.368471 4.085717 3.662109 3.044411 0.982742 4.280802 3.600666 3.976166 4.571732 5.036486 3.454009 2.755500 3.398887 0.000000 4.343992 4.011663 3.742596 3.662410 1.547998 4.178053 3.649026 4.688026 5.156521 5.045701 4.133190 3.205342 3.862229 0.965188 0.000000 4.122325 3.477232 3.829433 3.240155 2.945554 2.796624 1.822212 2.810978 3.225634 3.179978 1.848414 3.668215 4.553231 2.746822 3.210187 0.000000 5.061750 4.367554 4.793506 4.088092 3.654767 3.418567 2.457470 3.473895 3.948380 3.737815 2.507825 4.545471 5.392267 3.258838 3.720129 0.964967 0.000000 4.119481 3.569225 3.658348 3.009386 2.117206 3.191416 2.289644 3.103803 3.637648 3.779056 2.266695 3.221722 4.076906 1.775178 2.285609 0.985667 1.561795 0.000000 2.740543 2.905090 3.039616 3.427755 5.141254 3.695472 3.790932 2.829086 1.863240 3.212384 3.188500 3.992539 4.509524 5.778798 6.129214 4.408976 5.177176 4.880426 0.000000 1.773756 2.088110 2.165879 3.082230 4.589723 3.264530 3.461128 2.999180 2.167705 2.990751 3.260963 3.430119 3.987291 5.267255 5.507017 4.261688 5.126324 4.578524 0.987764 0.000000 3.278227 3.639040 3.581451 3.972555 5.845452 4.589858 4.741437 3.467507 2.519722 4.083656 3.991938 4.498641 4.852157 6.558042 6.916494 5.337497 6.105944 5.772310 0.965023 1.564325 0.000000 3.967113 3.432707 4.582184 5.289928 6.254619 2.818352 3.189756 4.401448 3.678956 1.846077 4.137550 5.800643 6.586010 6.527407 6.688693 4.381511 4.837591 5.151237 2.763596 3.049724 3.410346 0.000000 4.690165 4.118041 5.183049 5.548617 6.520067 3.283142 3.423304 4.395495 3.774182 2.349322 4.076798 6.170052 6.960605 6.717672 6.966783 4.305686 4.598002 5.183684 3.213304 3.672593 3.867030 0.965028 0.000000 3.441857 3.106252 3.993559 4.605829 5.844810 2.998016 3.270521 3.732631 2.902819 2.148276 3.656864 5.156622 5.868892 6.245587 6.484262 4.281737 4.863100 4.985744 1.796860 2.212839 2.445206 0.981669 1.546539 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:.4161,-1.0479,-1.7768;.507,-.0794,-1.6339;-.4435,-1.2812,-1.3758;-1.4158,-1.4756,.561;-2.8787,-.1004,-.3602;.8613,1.6453,-1.1569;.2297,1.7449,-.4153;-.3461,-.8854,1.8503;.5221,-1.1102,1.4611;1.7256,1.4942,-.7212;-.4779,.0632,1.6486;-1.9238,-1.6101,-.2752;-2.3536,-2.4707,-.1979;-3.2444,.8083,-.2806;-3.2866,1.145,-1.1841;-.965,1.7081,.9602;-1.1026,2.4881,1.5113;-1.8351,1.5043,.5445;2.0084,-1.5001,.4073;1.4997,-1.4747,-.439;2.4561,-2.3547,.4317;3.2687,.9437,.1297;3.3274,1.3709,.993;2.9256,.042,.3114; 1.1998319 0.7010091 0.6189819 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= 2.31D-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 -611.844638763680 -611.844638763660 0.000000000020 -611.844638764 2 6.097352080859e+02 -2.432685327617e+03 7.179931505837e+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. PT97.200S Thu May 4 16:10:14 2023 -19.13034 -19.12992 -19.12975 -19.12539 -19.12284 -19.11582 -19.11361 -19.11088 -1.02917 -1.02238 -1.01775 -1.00944 -1.00805 -1.00410 -0.99526 -0.98943 -0.54816 -0.54321 -0.53805 -0.53071 -0.52925 -0.52380 -0.52048 -0.51808 -0.43686 -0.42650 -0.41869 -0.40347 -0.39311 -0.39047 -0.38637 -0.37030 -0.33087 -0.32963 -0.32782 -0.32508 -0.32128 -0.31827 -0.31809 -0.31137 0.00607 0.03738 0.04922 0.06631 0.07444 0.07940 0.10260 0.10915 0.11096 0.12628 0.12878 0.14267 0.14610 0.15311 0.16027 0.16219 0.16493 0.17647 0.18125 0.19102 0.19739 0.20676 0.21631 0.21809 0.22379 0.23050 0.23878 0.24246 0.24731 0.26134 0.26495 0.26720 0.26844 0.27394 0.27821 0.28163 0.28241 0.28782 0.29485 0.33061 0.34916 0.37101 0.37989 0.44738 0.45523 0.46647 0.47528 0.49814 0.50931 0.52613 0.52731 0.54911 0.55190 0.55718 0.56463 0.57939 0.58492 0.60205 0.61659 0.64225 0.65080 0.65487 0.67263 0.67788 0.92648 0.93997 0.94114 0.95367 0.97149 0.98482 0.99285 1.02007 1.02515 1.03385 1.04311 1.04813 1.05131 1.05533 1.06464 1.06857 1.08547 1.08924 1.09020 1.11324 1.11931 1.12682 1.13842 1.15115 1.22280 1.23499 1.25683 1.26958 1.28403 1.28574 1.29745 1.31005 1.32320 1.32724 1.35658 1.36581 1.37252 1.38221 1.39630 1.42003 1.42653 1.43673 1.44605 1.46831 1.49102 1.51957 1.52425 1.53914 1.56537 1.58431 1.59680 1.61836 1.63576 1.65879 1.67574 1.70035 1.72837 1.74743 1.75007 1.76904 1.78708 1.80167 1.82094 1.85339 2.01465 2.02517 2.03748 2.04466 2.05620 2.22361 2.25281 2.26795 2.28575 2.30066 2.32635 2.34560 2.36670 2.37616 2.42476 2.46856 2.55234 2.55746 2.56162 2.59106 2.60120 2.67489 2.68865 2.70247 2.70728 2.72724 2.75797 2.76547 2.78143 2.80029 2.82046 2.83619 3.06148 3.06963 3.07867 3.08852 3.10036 3.10320 3.11687 3.12106 3.13651 3.14093 3.15293 3.17030 3.18061 3.18633 3.20089 3.21013 3.29138 3.30999 3.31358 3.31711 3.32578 3.34735 3.35081 3.37590 3.68396 3.68925 3.70647 3.72182 3.72725 3.73700 3.74292 3.77490 3.90246 3.90450 3.92238 3.93095 3.93324 3.94128 3.94603 3.95217 5.00454 5.00955 5.02313 5.02955 5.04495 5.05482 5.06013 5.07880 5.33365 5.36513 5.38593 5.42776 5.44390 5.45794 5.49562 5.50329 5.63534 5.64595 5.65309 5.66697 5.68195 5.70864 5.74175 5.76221 49.87755 49.87849 49.90088 49.90838 49.92508 49.93264 49.94083 49.97699 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 -0.769878 0.383204 0.383386 0.378326 0.398242 -0.776109 0.383641 -0.737057 0.384520 0.395917 0.367899 -0.727368 0.341997 -0.714780 0.315143 -0.752485 0.345631 0.414902 -0.733462 0.388701 0.339534 -0.721936 0.314927 0.397104 0.00000 -2.0432 -1.6240 3.4366 4.3153 -56.3023 -40.7355 -65.8314 -4.6622 14.2217 7.6276 -2.0126 13.5542 -11.5416 -4.6622 14.2217 7.6276 -3.7654 -26.1288 9.3707 -13.6354 -31.0649 7.0229 -8.5755 23.2955 27.0693 7.9459 -1558.9364 -494.3460 -519.0293 -12.3142 138.6604 -30.5082 55.1972 43.4208 26.7841 -214.1060 -244.3447 -184.6293 10.4185 29.2750 -16.8434 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-213 LAMSABHI 04-May-2023 0 Wavefunction 8h2O-solo CONF23 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8446388 RMSD=8.260e-09 Dipole=-1.3555746,-1.0221313,0.0115116 Quadrupole=-12.1268138,2.3722973,9.7545165,-10.4572243,0.6681456,3.3111656 PG=C01 [X(H16O8)] 0 1.3039096449 0.2822311541 -1.6192658937 0 1.2779581764 0.8138966454 -0.7926316581 0 0.3678562404 0.1684626628 -1.8741323635 0 -1.4433910362 -0.8706733789 -1.262681017 0 -2.2842223526 1.1715321118 -1.3114287118 0 1.284921688 1.5491224159 0.8767660161 0 0.3620958496 1.3605998207 1.1444817094 0 -1.1928651455 -1.6806696035 0.2981728187 0 -0.2401652788 -1.887830522 0.2262574386 0 1.8147393915 0.8606000485 1.3295558111 0 -1.2359224288 -0.861364274 0.8319155255 0 -1.4539942106 -0.2427298691 -2.0248336792 0 -1.8350729912 -0.7239326301 -2.7695518884 0 -2.6698697775 1.8645887178 -0.7311439761 0 -2.2604553307 2.6909027575 -1.0160530273 0 -1.3621397698 0.8689466032 1.4696673807 0 -1.7853802128 1.0899983889 2.3082162675 0 -1.895292589 1.3062865867 0.765380188 0 1.5869761109 -1.9958732916 -0.1223728573 0 1.5756140024 -1.2527965797 -0.7730535695 0 1.9889389222 -2.7482833358 -0.5735640842 0 2.7328299307 -0.6058725017 1.9734270156 0 2.3326816204 -0.8945941189 2.8027647647 0 2.3750701987 -1.2129359834 1.2899385819 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:1.3039,.2822,-1.6193;1.278,.8139,-.7926;.3679,.1685,-1.8741;-1.4434,-.8707,-1.2627;-2.2842,1.1715,-1.3114;1.2849,1.5491,.8768;.3621,1.3606,1.1445;-1.1929,-1.6807,.2982;-.2402,-1.8878,.2263;1.8147,.8606,1.3296;-1.2359,-.8614,.8319;-1.454,-.2427,-2.0248;-1.8351,-.7239,-2.7696;-2.6699,1.8646,-.7311;-2.2605,2.6909,-1.0161;-1.3621,.8689,1.4697;-1.7854,1.09,2.3082;-1.8953,1.3063,.7654;1.587,-1.9959,-.1224;1.5756,-1.2528,-.7731;1.9889,-2.7483,-.5736;2.7328,-.6059,1.9734;2.3327,-.8946,2.8028;2.3751,-1.2129,1.2899; 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 CONF23 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 40 493.1252450639 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) -0.0221899571 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.983192 0.000000 0.976778 1.553871 0.000000 3.000667 3.234882 2.175843 0.000000 3.709489 3.617483 2.890727 2.209067 0.000000 2.799205 1.824142 3.211646 4.228042 4.203518 0.000000 3.112586 2.211356 3.245498 3.746037 3.615279 0.979194 0.000000 3.709910 3.676640 3.251777 1.776266 3.452091 4.111661 3.519014 0.000000 3.240261 3.262233 3.001611 2.167787 3.987775 3.815979 3.429016 0.977612 0.000000 3.048115 2.189519 3.582756 4.509148 4.885997 0.979688 1.547393 4.070318 3.604687 0.000000 3.710370 3.430051 3.309886 2.104867 3.134569 3.488139 2.754720 0.978773 1.553057 3.538269 0.000000 2.836565 3.177789 1.873747 0.987574 1.788397 4.373977 3.989161 2.744489 3.040912 4.811848 2.931089 0.000000 3.491237 3.995509 2.539890 1.563844 2.433238 5.310064 4.948988 3.276997 3.587933 5.712666 3.653551 0.965082 0.000000 4.368471 4.085717 3.662109 3.044411 0.982742 4.280802 3.600666 3.976166 4.571732 5.036486 3.454009 2.755500 3.398887 0.000000 4.343992 4.011663 3.742596 3.662410 1.547998 4.178053 3.649026 4.688026 5.156521 5.045701 4.133190 3.205342 3.862229 0.965188 0.000000 4.122325 3.477232 3.829433 3.240155 2.945554 2.796624 1.822212 2.810978 3.225634 3.179978 1.848414 3.668215 4.553231 2.746822 3.210187 0.000000 5.061750 4.367554 4.793506 4.088092 3.654767 3.418567 2.457470 3.473895 3.948380 3.737815 2.507825 4.545471 5.392267 3.258838 3.720129 0.964967 0.000000 4.119481 3.569225 3.658348 3.009386 2.117206 3.191416 2.289644 3.103803 3.637648 3.779056 2.266695 3.221722 4.076906 1.775178 2.285609 0.985667 1.561795 0.000000 2.740543 2.905090 3.039616 3.427755 5.141254 3.695472 3.790932 2.829086 1.863240 3.212384 3.188500 3.992539 4.509524 5.778798 6.129214 4.408976 5.177176 4.880426 0.000000 1.773756 2.088110 2.165879 3.082230 4.589723 3.264530 3.461128 2.999180 2.167705 2.990751 3.260963 3.430119 3.987291 5.267255 5.507017 4.261688 5.126324 4.578524 0.987764 0.000000 3.278227 3.639040 3.581451 3.972555 5.845452 4.589858 4.741437 3.467507 2.519722 4.083656 3.991938 4.498641 4.852157 6.558042 6.916494 5.337497 6.105944 5.772310 0.965023 1.564325 0.000000 3.967113 3.432707 4.582184 5.289928 6.254619 2.818352 3.189756 4.401448 3.678956 1.846077 4.137550 5.800643 6.586010 6.527407 6.688693 4.381511 4.837591 5.151237 2.763596 3.049724 3.410346 0.000000 4.690165 4.118041 5.183049 5.548617 6.520067 3.283142 3.423304 4.395495 3.774182 2.349322 4.076798 6.170052 6.960605 6.717672 6.966783 4.305686 4.598002 5.183684 3.213304 3.672593 3.867030 0.965028 0.000000 3.441857 3.106252 3.993559 4.605829 5.844810 2.998016 3.270521 3.732631 2.902819 2.148276 3.656864 5.156622 5.868892 6.245587 6.484262 4.281737 4.863100 4.985744 1.796860 2.212839 2.445206 0.981669 1.546539 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:.4161,-1.0479,-1.7768;.507,-.0794,-1.6339;-.4435,-1.2812,-1.3758;-1.4158,-1.4756,.561;-2.8787,-.1004,-.3602;.8613,1.6453,-1.1569;.2297,1.7449,-.4153;-.3461,-.8854,1.8503;.5221,-1.1102,1.4611;1.7256,1.4942,-.7212;-.4779,.0632,1.6486;-1.9238,-1.6101,-.2752;-2.3536,-2.4707,-.1979;-3.2444,.8083,-.2806;-3.2866,1.145,-1.1841;-.965,1.7081,.9602;-1.1026,2.4881,1.5113;-1.8351,1.5043,.5445;2.0084,-1.5001,.4073;1.4997,-1.4747,-.439;2.4561,-2.3547,.4317;3.2687,.9437,.1297;3.3274,1.3709,.993;2.9256,.042,.3114; 1.1998319 0.7010091 0.6189819 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= 2.31D-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 -611.844638763680 -611.844638763653 0.000000000026 -611.844638764 2 6.097352080859e+02 -2.432685327617e+03 7.179931505837e+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 7.7673 159.62 0.0475 0.000 40 41 0.69271 -611.559197079 2 Singlet-A 7.9238 156.47 0.0149 0.000 38 41 0.67368 39 41 -0.16482 3 Singlet-A 7.9311 156.33 0.0811 0.000 38 41 0.16749 39 41 0.66493 4 Singlet-A 8.0266 154.47 0.0627 0.000 35 41 -0.11690 37 41 0.64215 37 42 -0.22355 5 Singlet-A 8.0846 153.36 0.0659 0.000 35 41 0.11011 36 41 0.64683 36 42 0.19822 6 Singlet-A 8.1450 152.22 0.0376 0.000 34 41 0.10222 35 41 0.64902 37 41 0.10343 7 Singlet-A 8.2107 151.00 0.0508 0.000 34 41 0.66583 34 43 -0.11427 8 Singlet-A 8.2502 150.28 0.2377 0.000 33 41 0.66533 35 42 -0.11848 35 43 -0.10449 9 Singlet-A 8.7282 142.05 0.0046 0.000 40 42 0.68981 10 Singlet-A 8.8982 139.34 0.0163 0.000 37 41 0.23498 37 42 0.56164 37 43 -0.10218 37 46 -0.11354 38 42 0.16057 39 42 0.18834 11 Singlet-A 8.9271 138.88 0.0058 0.000 37 42 -0.11518 38 42 -0.26650 39 42 0.62296 12 Singlet-A 8.9365 138.74 0.0097 0.000 37 42 -0.20443 38 42 0.61074 39 42 0.22839 13 Singlet-A 9.0409 137.14 0.0117 0.000 32 41 -0.12598 36 41 -0.18128 36 42 0.48712 36 46 0.11333 40 43 -0.40324 14 Singlet-A 9.0438 137.09 0.0037 0.000 36 41 -0.13597 36 42 0.37346 40 43 0.53470 15 Singlet-A 9.1235 135.90 0.0318 0.000 32 41 -0.11620 33 41 0.12638 33 42 0.13240 33 45 -0.11310 35 42 0.57256 35 43 0.15333 38 43 -0.18277 16 Singlet-A 9.1517 135.48 0.0063 0.000 33 41 0.11007 33 42 -0.23281 34 42 -0.18607 34 43 0.12506 35 42 0.19684 35 43 0.13832 38 43 0.51442 39 43 -0.10027 17 Singlet-A 9.1870 134.96 0.0195 0.000 33 42 0.30052 34 42 -0.17624 38 43 0.25169 39 43 0.51841 18 Singlet-A 9.1926 134.87 0.0269 0.000 33 42 -0.22656 33 43 -0.21264 34 42 0.45495 34 43 -0.12246 34 45 -0.12471 35 41 -0.11460 35 42 0.11922 38 43 0.11703 39 43 0.28131 19 Singlet-A 9.2549 133.97 0.0103 0.000 33 42 0.39158 34 41 -0.10052 34 42 0.25916 34 43 -0.19036 38 43 0.30715 39 43 -0.31932 20 Singlet-A 9.3187 133.05 0.0127 0.000 32 41 0.53065 34 43 -0.24994 35 43 -0.18913 37 43 -0.15268 PT2834.600S Thu May 4 16:16:09 2023 -19.13034 -19.12992 -19.12975 -19.12539 -19.12284 -19.11582 -19.11361 -19.11088 -1.02917 -1.02238 -1.01775 -1.00944 -1.00805 -1.00410 -0.99526 -0.98943 -0.54816 -0.54321 -0.53805 -0.53071 -0.52925 -0.52380 -0.52048 -0.51808 -0.43686 -0.42650 -0.41869 -0.40347 -0.39311 -0.39047 -0.38637 -0.37030 -0.33087 -0.32963 -0.32782 -0.32508 -0.32128 -0.31827 -0.31809 -0.31137 0.00607 0.03738 0.04922 0.06631 0.07444 0.07940 0.10260 0.10915 0.11096 0.12628 0.12878 0.14267 0.14610 0.15311 0.16027 0.16219 0.16493 0.17647 0.18125 0.19102 0.19739 0.20676 0.21631 0.21809 0.22379 0.23050 0.23878 0.24246 0.24731 0.26134 0.26495 0.26720 0.26844 0.27394 0.27821 0.28163 0.28241 0.28782 0.29485 0.33061 0.34916 0.37101 0.37989 0.44738 0.45523 0.46647 0.47528 0.49814 0.50931 0.52613 0.52731 0.54911 0.55190 0.55718 0.56463 0.57939 0.58492 0.60205 0.61659 0.64225 0.65080 0.65487 0.67263 0.67788 0.92648 0.93997 0.94114 0.95367 0.97149 0.98482 0.99285 1.02007 1.02515 1.03385 1.04311 1.04813 1.05131 1.05533 1.06464 1.06857 1.08547 1.08924 1.09020 1.11324 1.11931 1.12682 1.13842 1.15115 1.22280 1.23499 1.25683 1.26958 1.28403 1.28574 1.29745 1.31005 1.32320 1.32724 1.35658 1.36581 1.37252 1.38221 1.39630 1.42003 1.42653 1.43673 1.44605 1.46831 1.49102 1.51957 1.52425 1.53914 1.56537 1.58431 1.59680 1.61836 1.63576 1.65879 1.67574 1.70035 1.72837 1.74743 1.75007 1.76904 1.78708 1.80167 1.82094 1.85339 2.01465 2.02517 2.03748 2.04466 2.05620 2.22361 2.25281 2.26795 2.28575 2.30066 2.32635 2.34560 2.36670 2.37616 2.42476 2.46856 2.55234 2.55746 2.56162 2.59106 2.60120 2.67489 2.68865 2.70247 2.70728 2.72724 2.75797 2.76547 2.78143 2.80029 2.82046 2.83619 3.06148 3.06963 3.07867 3.08852 3.10036 3.10320 3.11687 3.12106 3.13651 3.14093 3.15293 3.17030 3.18061 3.18633 3.20089 3.21013 3.29138 3.30999 3.31358 3.31711 3.32578 3.34735 3.35081 3.37590 3.68396 3.68925 3.70647 3.72182 3.72725 3.73700 3.74292 3.77490 3.90246 3.90450 3.92238 3.93095 3.93324 3.94128 3.94603 3.95217 5.00454 5.00955 5.02313 5.02955 5.04495 5.05482 5.06013 5.07880 5.33365 5.36513 5.38593 5.42776 5.44390 5.45794 5.49562 5.50329 5.63534 5.64595 5.65309 5.66697 5.68195 5.70864 5.74175 5.76221 49.87755 49.87849 49.90088 49.90838 49.92508 49.93264 49.94083 49.97699 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 -0.769878 0.383204 0.383386 0.378326 0.398242 -0.776109 0.383641 -0.737057 0.384520 0.395917 0.367899 -0.727368 0.341997 -0.714780 0.315143 -0.752485 0.345631 0.414902 -0.733462 0.388701 0.339534 -0.721936 0.314927 0.397104 0.00000 -2.0432 -1.6240 3.4366 4.3153 -56.3023 -40.7355 -65.8314 -4.6622 14.2217 7.6276 -2.0126 13.5542 -11.5416 -4.6622 14.2217 7.6276 -3.7654 -26.1288 9.3707 -13.6354 -31.0649 7.0229 -8.5755 23.2955 27.0693 7.9459 -1558.9364 -494.3460 -519.0293 -12.3142 138.6604 -30.5082 55.1972 43.4208 26.7841 -214.1060 -244.3447 -184.6293 10.4185 29.2750 -16.8434 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-213 LAMSABHI 04-May-2023 0 Electronic spectrum 8h2O-solo CONF23 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8446388 RMSD=8.260e-09 PG=C01 [X(H16O8)] 0 1.3039096449 0.2822311541 -1.6192658937 0 1.2779581764 0.8138966454 -0.7926316581 0 0.3678562404 0.1684626628 -1.8741323635 0 -1.4433910362 -0.8706733789 -1.262681017 0 -2.2842223526 1.1715321118 -1.3114287118 0 1.284921688 1.5491224159 0.8767660161 0 0.3620958496 1.3605998207 1.1444817094 0 -1.1928651455 -1.6806696035 0.2981728187 0 -0.2401652788 -1.887830522 0.2262574386 0 1.8147393915 0.8606000485 1.3295558111 0 -1.2359224288 -0.861364274 0.8319155255 0 -1.4539942106 -0.2427298691 -2.0248336792 0 -1.8350729912 -0.7239326301 -2.7695518884 0 -2.6698697775 1.8645887178 -0.7311439761 0 -2.2604553307 2.6909027575 -1.0160530273 0 -1.3621397698 0.8689466032 1.4696673807 0 -1.7853802128 1.0899983889 2.3082162675 0 -1.895292589 1.3062865867 0.765380188 0 1.5869761109 -1.9958732916 -0.1223728573 0 1.5756140024 -1.2527965797 -0.7730535695 0 1.9889389222 -2.7482833358 -0.5735640842 0 2.7328299307 -0.6058725017 1.9734270156 0 2.3326816204 -0.8945941189 2.8027647647 0 2.3750701987 -1.2129359834 1.2899385819 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:1.3039,.2822,-1.6193;1.278,.8139,-.7926;.3679,.1685,-1.8741;-1.4434,-.8707,-1.2627;-2.2842,1.1715,-1.3114;1.2849,1.5491,.8768;.3621,1.3606,1.1445;-1.1929,-1.6807,.2982;-.2402,-1.8878,.2263;1.8147,.8606,1.3296;-1.2359,-.8614,.8319;-1.454,-.2427,-2.0248;-1.8351,-.7239,-2.7696;-2.6699,1.8646,-.7311;-2.2605,2.6909,-1.0161;-1.3621,.8689,1.4697;-1.7854,1.09,2.3082;-1.8953,1.3063,.7654;1.587,-1.9959,-.1224;1.5756,-1.2528,-.7731;1.9889,-2.7483,-.5736;2.7328,-.6059,1.9734;2.3327,-.8946,2.8028;2.3751,-1.2129,1.2899; 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 CONF23 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 40 493.1252450639 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) -0.0221899571 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.983192 0.000000 0.976778 1.553871 0.000000 3.000667 3.234882 2.175843 0.000000 3.709489 3.617483 2.890727 2.209067 0.000000 2.799205 1.824142 3.211646 4.228042 4.203518 0.000000 3.112586 2.211356 3.245498 3.746037 3.615279 0.979194 0.000000 3.709910 3.676640 3.251777 1.776266 3.452091 4.111661 3.519014 0.000000 3.240261 3.262233 3.001611 2.167787 3.987775 3.815979 3.429016 0.977612 0.000000 3.048115 2.189519 3.582756 4.509148 4.885997 0.979688 1.547393 4.070318 3.604687 0.000000 3.710370 3.430051 3.309886 2.104867 3.134569 3.488139 2.754720 0.978773 1.553057 3.538269 0.000000 2.836565 3.177789 1.873747 0.987574 1.788397 4.373977 3.989161 2.744489 3.040912 4.811848 2.931089 0.000000 3.491237 3.995509 2.539890 1.563844 2.433238 5.310064 4.948988 3.276997 3.587933 5.712666 3.653551 0.965082 0.000000 4.368471 4.085717 3.662109 3.044411 0.982742 4.280802 3.600666 3.976166 4.571732 5.036486 3.454009 2.755500 3.398887 0.000000 4.343992 4.011663 3.742596 3.662410 1.547998 4.178053 3.649026 4.688026 5.156521 5.045701 4.133190 3.205342 3.862229 0.965188 0.000000 4.122325 3.477232 3.829433 3.240155 2.945554 2.796624 1.822212 2.810978 3.225634 3.179978 1.848414 3.668215 4.553231 2.746822 3.210187 0.000000 5.061750 4.367554 4.793506 4.088092 3.654767 3.418567 2.457470 3.473895 3.948380 3.737815 2.507825 4.545471 5.392267 3.258838 3.720129 0.964967 0.000000 4.119481 3.569225 3.658348 3.009386 2.117206 3.191416 2.289644 3.103803 3.637648 3.779056 2.266695 3.221722 4.076906 1.775178 2.285609 0.985667 1.561795 0.000000 2.740543 2.905090 3.039616 3.427755 5.141254 3.695472 3.790932 2.829086 1.863240 3.212384 3.188500 3.992539 4.509524 5.778798 6.129214 4.408976 5.177176 4.880426 0.000000 1.773756 2.088110 2.165879 3.082230 4.589723 3.264530 3.461128 2.999180 2.167705 2.990751 3.260963 3.430119 3.987291 5.267255 5.507017 4.261688 5.126324 4.578524 0.987764 0.000000 3.278227 3.639040 3.581451 3.972555 5.845452 4.589858 4.741437 3.467507 2.519722 4.083656 3.991938 4.498641 4.852157 6.558042 6.916494 5.337497 6.105944 5.772310 0.965023 1.564325 0.000000 3.967113 3.432707 4.582184 5.289928 6.254619 2.818352 3.189756 4.401448 3.678956 1.846077 4.137550 5.800643 6.586010 6.527407 6.688693 4.381511 4.837591 5.151237 2.763596 3.049724 3.410346 0.000000 4.690165 4.118041 5.183049 5.548617 6.520067 3.283142 3.423304 4.395495 3.774182 2.349322 4.076798 6.170052 6.960605 6.717672 6.966783 4.305686 4.598002 5.183684 3.213304 3.672593 3.867030 0.965028 0.000000 3.441857 3.106252 3.993559 4.605829 5.844810 2.998016 3.270521 3.732631 2.902819 2.148276 3.656864 5.156622 5.868892 6.245587 6.484262 4.281737 4.863100 4.985744 1.796860 2.212839 2.445206 0.981669 1.546539 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:.4161,-1.0479,-1.7768;.507,-.0794,-1.6339;-.4435,-1.2812,-1.3758;-1.4158,-1.4756,.561;-2.8787,-.1004,-.3602;.8613,1.6453,-1.1569;.2297,1.7449,-.4153;-.3461,-.8854,1.8503;.5221,-1.1102,1.4611;1.7256,1.4942,-.7212;-.4779,.0632,1.6486;-1.9238,-1.6101,-.2752;-2.3536,-2.4707,-.1979;-3.2444,.8083,-.2806;-3.2866,1.145,-1.1841;-.965,1.7081,.9602;-1.1026,2.4881,1.5113;-1.8351,1.5043,.5445;2.0084,-1.5001,.4073;1.4997,-1.4747,-.439;2.4561,-2.3547,.4317;3.2687,.9437,.1297;3.3274,1.3709,.993;2.9256,.042,.3114; 1.1998319 0.7010091 0.6189819 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= 1.44D-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 -611.850911105349 -611.866484166261 -0.015573060913 -611.866556343070 -0.000072176809 -611.866569734982 -0.000013391912 -611.866576954720 -0.000007219739 -611.866577008982 -0.000000054262 -611.866577023395 -0.000000014413 -611.866577023717 -0.000000000322 -611.866577024 8 6.096806223331e+02 -2.432867464776e+03 7.182079352351e+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. PT848.800S Thu May 4 16:17:56 2023 -19.12992 -19.12949 -19.12940 -19.12522 -19.12266 -19.11573 -19.11341 -19.11070 -1.02813 -1.02134 -1.01677 -1.00832 -1.00695 -1.00291 -0.99415 -0.98825 -0.54702 -0.54203 -0.53691 -0.52958 -0.52808 -0.52263 -0.51935 -0.51692 -0.43689 -0.42655 -0.41878 -0.40374 -0.39336 -0.39051 -0.38655 -0.37055 -0.33102 -0.32978 -0.32797 -0.32533 -0.32153 -0.31849 -0.31827 -0.31158 0.00501 0.03612 0.04721 0.06480 0.07239 0.07796 0.10098 0.10826 0.10950 0.12573 0.12758 0.14147 0.14451 0.15132 0.15817 0.16029 0.16320 0.17394 0.17894 0.18927 0.19386 0.20351 0.21046 0.21468 0.22025 0.22693 0.23579 0.23737 0.24361 0.25788 0.26274 0.26357 0.26529 0.27129 0.27477 0.27872 0.27972 0.28547 0.28970 0.32240 0.33484 0.35208 0.35644 0.41735 0.43704 0.45314 0.46167 0.48089 0.48748 0.49298 0.50560 0.51334 0.51529 0.52676 0.53111 0.53298 0.53722 0.54418 0.55461 0.57356 0.58248 0.58969 0.60455 0.60630 0.62938 0.63381 0.64527 0.66021 0.67688 0.69046 0.69286 0.69919 0.71553 0.71868 0.74374 0.74743 0.75117 0.75822 0.78265 0.80226 0.81341 0.83185 0.83371 0.84752 0.86008 0.86762 0.88086 0.89101 0.89236 0.89614 0.90496 0.90981 0.91934 0.93118 0.93558 0.94833 0.95350 0.95875 0.96636 0.97439 0.97979 0.99808 1.00803 1.00941 1.01725 1.01912 1.02751 1.04334 1.05009 1.05617 1.06899 1.07043 1.08271 1.08778 1.09735 1.10664 1.11176 1.11871 1.12934 1.14676 1.15503 1.16824 1.17046 1.19570 1.20837 1.21526 1.23672 1.24505 1.25429 1.26854 1.28262 1.29109 1.30140 1.32032 1.32952 1.33021 1.33862 1.35544 1.37382 1.38532 1.41657 1.42452 1.43121 1.44425 1.47280 1.48844 1.50225 1.51396 1.52198 1.52371 1.53246 1.54042 1.55800 1.56691 1.58740 1.59751 1.60470 1.63618 1.66145 1.66436 1.67508 1.71485 1.76548 1.77307 1.79015 1.80616 1.82864 1.87200 1.90958 1.93667 1.95859 2.06259 2.09338 2.14509 2.16081 2.16944 2.18260 2.20139 2.23275 2.23764 2.24705 2.31004 2.34684 2.35612 2.70200 2.71164 2.71860 2.73144 2.74120 2.75312 2.76869 2.78719 2.81185 2.81510 2.85016 2.85281 2.89073 2.92978 2.98294 3.00400 3.09991 3.11760 3.12121 3.13633 3.15671 3.16453 3.19312 3.21842 3.22549 3.23297 3.26177 3.28388 3.29758 3.30655 3.31103 3.32295 3.33953 3.38096 3.38668 3.39900 3.42109 3.42806 3.44370 3.44660 3.45844 3.46327 3.46743 3.48549 3.49454 3.50554 3.51009 3.52249 3.52985 3.54986 3.55401 3.56282 3.57336 3.57734 3.60628 3.63895 3.77341 3.78316 3.82388 3.83338 3.84337 3.86950 3.93714 3.97591 4.01294 4.02964 4.05272 4.06326 4.06930 4.12535 4.15505 4.15894 4.16494 4.17444 4.19356 4.20156 4.21253 4.21823 4.24475 4.28182 4.31928 4.32973 4.36098 4.37066 4.37475 4.39150 4.40722 4.42523 4.62888 4.63917 4.64164 4.65246 4.65645 4.73634 4.75881 4.77494 4.83883 4.84168 4.86472 4.88243 4.88303 4.88950 4.89986 4.91944 5.01762 5.02240 5.04051 5.04740 5.06160 5.13116 5.13542 5.15056 5.18312 5.19915 5.20279 5.22064 5.22732 5.23414 5.23839 5.27282 5.27615 5.28318 5.29361 5.29543 5.31127 5.31687 5.33626 5.34024 5.34874 5.35633 5.36268 5.37671 5.38900 5.39691 5.40922 5.41651 5.42292 5.44365 5.44974 5.45793 5.46066 5.55427 5.56241 5.57280 5.58202 5.58900 5.59285 5.59699 5.60271 5.61025 5.61996 5.63042 5.65154 5.67798 5.68929 5.71147 5.73562 5.73774 5.75798 5.77012 5.77858 5.80033 5.84296 5.87061 5.88594 5.89467 5.90309 5.93233 6.93657 6.94594 6.95137 6.96166 6.97187 6.98541 6.99870 7.01376 7.02152 7.03482 7.04567 7.04970 7.09133 7.11362 7.12538 7.17678 14.35233 14.35917 14.36442 14.37273 14.37888 14.38148 14.38336 14.38687 14.39200 14.39939 14.40363 14.40548 14.41427 14.43597 14.44641 14.45345 14.46046 14.46365 14.46992 14.48723 14.49484 14.50512 14.51737 14.52162 14.66822 14.67330 14.68127 14.68519 14.68818 14.70799 14.72044 14.72307 15.05113 15.05377 15.06106 15.06738 15.07075 15.07854 15.08162 15.08809 50.00232 50.00881 50.02820 50.03574 50.04362 50.05489 50.08330 50.08914 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 -0.841584 0.429962 0.397531 0.440557 0.472124 -0.854439 0.428776 -0.821050 0.407283 0.434343 0.408306 -0.732534 0.300923 -0.778535 0.289758 -0.742314 0.305324 0.462170 -0.736911 0.447702 0.298130 -0.768451 0.288049 0.464880 -0.00000 -2.0054 -1.5927 3.3064 4.1821 -55.4226 -40.4824 -64.7810 -4.5484 13.4772 7.3507 -1.8606 13.0796 -11.2190 -4.5484 13.4772 7.3507 -3.8439 -25.7579 8.8490 -13.3344 -29.5877 6.5691 -8.1612 22.4977 26.2672 7.3965 -1538.1640 -494.2053 -510.6208 -11.9580 130.8139 -29.7563 53.9334 40.3597 25.3275 -212.0842 -243.7358 -180.9113 9.5911 28.4316 -16.3261 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-213 LAMSABHI 04-May-2023 0 Single Point 8h2O-solo CONF23 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.866577 RMSD=8.604e-09 Dipole=-1.317238,-0.9859661,-0.0033317 Quadrupole=-11.5110103,2.2120173,9.298993,-10.0795156,0.6045953,3.2909955 PG=C01 [X(H16O8)] 0 1.3039096449 0.2822311541 -1.6192658937 0 1.2779581764 0.8138966454 -0.7926316581 0 0.3678562404 0.1684626628 -1.8741323635 0 -1.4433910362 -0.8706733789 -1.262681017 0 -2.2842223526 1.1715321118 -1.3114287118 0 1.284921688 1.5491224159 0.8767660161 0 0.3620958496 1.3605998207 1.1444817094 0 -1.1928651455 -1.6806696035 0.2981728187 0 -0.2401652788 -1.887830522 0.2262574386 0 1.8147393915 0.8606000485 1.3295558111 0 -1.2359224288 -0.861364274 0.8319155255 0 -1.4539942106 -0.2427298691 -2.0248336792 0 -1.8350729912 -0.7239326301 -2.7695518884 0 -2.6698697775 1.8645887178 -0.7311439761 0 -2.2604553307 2.6909027575 -1.0160530273 0 -1.3621397698 0.8689466032 1.4696673807 0 -1.7853802128 1.0899983889 2.3082162675 0 -1.895292589 1.3062865867 0.765380188 0 1.5869761109 -1.9958732916 -0.1223728573 0 1.5756140024 -1.2527965797 -0.7730535695 0 1.9889389222 -2.7482833358 -0.5735640842 0 2.7328299307 -0.6058725017 1.9734270156 0 2.3326816204 -0.8945941189 2.8027647647 0 2.3750701987 -1.2129359834 1.2899385819