Gaussian 16 GINC-CIBELES2-252 LAMSABHI Optimization 8h2O-solo CONF4 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:1.1772,-.4698,1.9496;1.4794,-.585,2.8558;.4458,.1961,1.9869;-2.1608,-.2283,-.4861;1.4985,-.6377,-1.3736;-.8753,1.261,1.8011;-1.4987,.6379,1.3736;-.1974,-2.3704,.5711;.336,-1.791,1.1577;-.5417,1.7957,1.0582;-.1182,-3.2584,.9326;-2.4121,-.6035,.3755;-1.7695,-1.3237,.4996;.8753,-1.2609,-1.8012;.5418,-1.7958,-1.0584;.1971,2.3704,-.5709;-.3362,1.7909,-1.1576;.1168,3.2586,-.9316;-1.1774,.4699,-1.9497;-1.4793,.5856,-2.8559;-.4457,-.1958,-1.9871;2.412,.6033,-.3753;1.7698,1.3237,-.4995;2.1606,.2282,.4863; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5083814/Gau-8527.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5083814/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-solo/water/CONF4 #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 CONF4 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 R28 1 1 1 1 3 4 4 5 5 6 6 7 8 8 8 8 10 12 14 14 16 16 16 17 19 19 22 22 2 3 9 24 6 12 19 14 22 7 10 12 9 11 13 15 16 13 15 21 17 18 23 19 20 21 23 24 0.9622 0.9899 1.7551 1.8961 1.707 0.9727 1.8965 0.9796 1.8361 0.9796 0.9742 1.8362 0.982 0.962 1.8901 1.8794 1.8789 0.9732 0.9742 1.7071 0.982 0.962 1.8905 1.755 0.9622 0.9899 0.9731 0.9728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 9 12 3 3 7 9 9 9 11 11 13 6 4 4 7 8 5 5 15 8 10 10 10 17 17 18 4 4 4 17 17 20 5 5 23 16 1 1 1 1 1 1 1 4 6 6 6 8 8 8 8 8 8 10 12 12 12 13 14 14 14 15 16 16 16 16 16 16 19 19 19 19 19 19 22 22 22 23 24 3 9 24 9 24 24 19 7 10 10 11 13 15 13 15 15 16 7 13 13 12 15 21 21 14 17 18 23 18 23 23 17 20 21 20 21 21 23 24 24 22 22 106.092 119.0323 127.4478 99.7443 99.4771 100.2219 163.6339 98.2308 99.2312 103.5489 105.9939 98.4881 97.1168 126.4329 125.145 97.1809 164.5167 95.2898 103.1686 95.8848 164.5656 103.5503 98.2177 99.2499 164.4973 97.1208 125.0724 97.1818 105.9948 98.4935 126.4972 100.2152 127.4758 99.4925 119.0097 99.7272 106.0914 95.892 95.2977 103.1683 164.5297 163.6459 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 14 6 1 16 14 1 14 6 1 16 14 3 5 7 9 17 21 3 5 7 9 17 21 6 22 12 8 19 19 6 22 12 8 19 19 13 7 5 5 1 3 13 7 5 5 1 3 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 172.8813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.6889 169.6798 170.8028 166.9281 171.0417 185.8269 179.9343 180.0529 189.3149 180.3069 178.4807 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 D63 D64 D65 D66 D67 D68 2 2 9 9 24 24 2 2 2 3 3 3 24 24 24 2 3 9 19 19 12 12 12 3 3 10 10 5 5 5 15 15 15 15 15 21 21 3 7 9 11 15 9 11 13 6 6 6 4 7 5 21 10 10 10 18 18 18 23 23 23 10 17 18 5 24 5 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 6 6 6 6 14 14 14 14 14 14 14 14 14 14 6 6 8 8 8 8 8 8 10 10 10 12 12 14 14 16 16 16 16 16 16 16 16 16 16 16 16 22 22 22 22 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 24 24 24 12 12 19 19 19 12 12 12 12 19 19 19 19 19 19 22 22 22 22 10 10 13 13 13 15 15 15 16 16 16 13 13 15 15 19 19 19 19 19 19 19 19 19 23 23 23 23 23 24 24 7 10 7 10 7 10 11 13 15 11 13 15 11 13 15 22 22 22 7 13 17 20 21 4 13 4 13 4 17 20 4 17 20 23 24 23 24 16 16 12 12 12 14 14 14 17 18 23 8 8 8 8 4 20 21 4 20 21 4 20 21 22 22 22 16 16 1 1 -122.5551 132.8932 1.6256 -102.9262 102.6068 -1.945 -18.9264 113.6687 -149.0557 -133.2487 -0.6536 96.622 126.2533 -101.1516 -3.876 -164.7992 -45.9952 55.8028 51.1897 -46.1302 -55.8157 164.8018 45.9666 -97.7133 5.7042 2.2968 105.7143 -102.6012 -1.6274 122.5263 1.9526 102.9264 -132.9199 -105.7432 -2.3247 -5.7144 97.704 48.7507 -52.1061 56.7973 173.9538 -41.5433 -49.0306 -164.3381 50.5048 49.0027 164.2805 -50.5389 43.7043 -53.1474 52.1274 -48.7213 3.8796 149.0696 -96.6309 -126.1667 19.0233 133.3227 101.1569 -113.6531 0.6463 41.5696 -56.776 -173.9739 53.1314 -43.7302 -51.1645 46.1648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 416 280 509.9824360866 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= 3.25D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Berny optimization. local minimum Step number 20 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00189 0.00559 0.00593 0.00689 0.00800 0.00881 0.01204 0.01287 0.01677 0.01886 0.01985 0.02146 0.02611 0.03002 0.03060 0.03126 0.03870 0.04229 0.04459 0.04614 0.04721 0.04852 0.04944 0.05022 0.05201 0.05381 0.05531 0.05617 0.05722 0.05942 0.06292 0.06320 0.06382 0.06835 0.07054 0.07115 0.07390 0.07600 0.08047 0.08352 0.08800 0.08810 0.09240 0.11693 0.12532 0.13247 0.13428 0.15671 0.15883 0.38439 0.40806 0.42682 0.45770 0.48157 0.48578 0.48634 0.49448 0.50499 0.51191 0.51791 0.53928 0.55010 0.55044 0.55140 0.58006 -4.92569413e-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 R28 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 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 D63 D64 D65 D66 D67 D68 1.82363 1.86976 3.39165 3.53491 3.31129 1.84693 3.53499 1.85514 3.48988 1.85517 1.84822 3.48979 1.85734 1.82326 3.51735 3.50893 3.50899 1.84716 1.84822 3.31169 1.85728 1.82325 3.51735 3.39221 1.82363 1.86972 1.84716 1.84693 1.85763 2.15387 2.17791 1.74642 1.68431 1.74415 2.88584 1.71908 1.76451 1.80641 1.85740 1.77797 1.74146 2.22178 2.18666 1.59515 2.90171 1.66427 1.81217 1.67456 2.92361 1.80640 1.71909 1.76451 2.90162 1.74229 2.18623 1.59500 1.85755 1.77820 2.22150 1.74473 2.17758 1.68435 2.15343 1.74670 1.85769 1.67456 1.66439 1.81214 2.92368 2.88577 2.99414 2.96107 2.96101 2.92947 2.84477 2.93713 3.28774 3.13638 3.14667 3.34806 3.15197 3.13291 -2.24673 2.21006 0.02392 -1.80247 1.77191 -0.05448 -0.29609 2.08087 -2.60414 -2.33658 0.04038 1.63856 2.24962 -1.65661 -0.05843 -2.79892 -0.78817 0.98245 0.91002 -0.79136 -0.98242 2.79929 0.78858 -1.78529 0.03148 -0.00509 1.81168 -1.77187 -0.02330 2.24704 0.05448 1.80306 -2.20979 -1.81168 0.00507 -0.03147 1.78529 1.07425 -0.69988 0.80040 2.92185 -0.95008 -0.70566 -2.76959 1.07976 0.70597 2.77060 -1.07971 0.98491 -0.70848 0.69974 -1.07439 0.05837 2.60367 -1.63870 -2.24955 0.29575 2.33658 1.65639 -2.08150 -0.04067 0.95071 -0.80061 -2.92231 0.70785 -0.98565 -0.91011 0.79130 -0.00004 -0.00003 0.00000 0.00004 -0.00001 -0.00004 0.00003 -0.00004 -0.00000 -0.00005 -0.00002 -0.00000 -0.00002 -0.00002 -0.00004 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00004 -0.00000 -0.00003 -0.00003 -0.00000 -0.00004 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00000 0.00002 0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00003 -0.00002 -0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00002 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00002 -0.00000 -0.00002 -0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00001 -0.00005 -0.00004 -0.00006 0.00010 -0.00030 -0.00008 0.00001 -0.00004 0.00005 -0.00005 -0.00013 0.00016 -0.00008 -0.00004 -0.00102 0.00144 0.00126 -0.00004 -0.00014 -0.00030 -0.00007 -0.00004 -0.00109 -0.00019 -0.00005 -0.00005 -0.00003 -0.00008 0.00008 -0.00028 -0.00000 0.00000 0.00011 0.00017 -0.00077 -0.00004 -0.00011 0.00008 0.00006 -0.00017 0.00032 -0.00020 0.00026 -0.00022 -0.00035 0.00053 0.00054 0.00047 -0.00021 0.00007 -0.00006 -0.00015 -0.00033 0.00018 0.00031 -0.00019 0.00005 -0.00015 -0.00019 0.00008 0.00004 0.00012 -0.00021 -0.00006 0.00008 0.00046 0.00053 0.00052 -0.00023 -0.00075 -0.00024 -0.00021 -0.00024 -0.00023 0.00036 0.00002 -0.00015 -0.00006 0.00005 -0.00052 -0.00036 -0.00023 0.00013 0.00008 -0.00023 -0.00028 -0.00005 -0.00009 0.00062 0.00043 0.00023 0.00047 0.00028 0.00008 0.00033 0.00014 -0.00007 0.00042 0.00061 0.00066 0.00111 0.00041 -0.00067 -0.00047 -0.00069 -0.00047 0.00015 -0.00061 0.00001 0.00006 0.00017 -0.00016 0.00011 0.00021 -0.00012 -0.00001 0.00058 -0.00020 0.00040 0.00049 0.00055 -0.00218 -0.00242 -0.00245 0.00074 0.00022 0.00054 -0.00080 -0.00039 -0.00062 0.00270 0.00196 -0.00050 -0.00042 0.00007 -0.00015 -0.00007 -0.00034 -0.00057 -0.00049 -0.00010 -0.00032 -0.00024 0.00241 0.00227 0.00250 -0.00187 -0.00261 -0.00109 -0.00040 -0.00002 -0.00003 0.00000 0.00063 0.00014 -0.00003 0.00062 -0.00004 0.00025 -0.00005 0.00002 0.00028 0.00000 -0.00001 -0.00061 -0.00029 -0.00031 0.00003 0.00003 0.00007 0.00001 -0.00000 -0.00062 -0.00011 -0.00002 -0.00002 0.00003 -0.00003 0.00012 0.00002 0.00017 0.00005 -0.00031 -0.00013 0.00054 0.00014 0.00021 -0.00001 0.00008 -0.00012 0.00011 -0.00004 0.00013 -0.00018 0.00046 -0.00013 -0.00020 0.00022 0.00010 -0.00002 0.00013 0.00020 0.00048 -0.00003 0.00020 -0.00017 0.00006 -0.00013 0.00001 -0.00022 0.00021 -0.00031 0.00010 -0.00000 0.00010 0.00025 -0.00015 -0.00019 0.00010 0.00054 -0.00015 -0.00059 -0.00055 -0.00014 0.00020 -0.00023 0.00031 0.00012 -0.00006 -0.00017 -0.00005 0.00018 0.00021 0.00019 0.00038 0.00036 0.00020 0.00018 0.00037 0.00036 0.00018 0.00007 0.00006 -0.00012 0.00039 0.00038 0.00020 -0.00036 -0.00038 -0.00041 -0.00012 -0.00029 0.00047 0.00034 0.00037 -0.00015 -0.00037 0.00002 -0.00020 -0.00021 -0.00048 -0.00025 -0.00019 -0.00046 -0.00022 0.00022 0.00002 0.00037 0.00017 -0.00003 -0.00023 -0.00015 -0.00017 -0.00022 0.00011 -0.00018 -0.00004 -0.00010 0.00007 0.00007 0.00015 0.00026 0.00024 0.00004 -0.00019 -0.00008 0.00014 -0.00041 -0.00030 -0.00008 -0.00036 -0.00025 -0.00003 0.00020 0.00028 0.00032 -0.00023 -0.00012 0.00003 0.00022 -0.00007 -0.00007 -0.00005 0.00073 -0.00016 -0.00012 0.00063 -0.00008 0.00030 -0.00010 -0.00011 0.00044 -0.00008 -0.00005 -0.00163 0.00115 0.00095 -0.00001 -0.00012 -0.00023 -0.00006 -0.00005 -0.00171 -0.00030 -0.00007 -0.00007 -0.00000 -0.00012 0.00020 -0.00026 0.00017 0.00005 -0.00020 0.00004 -0.00023 0.00010 0.00010 0.00006 0.00014 -0.00029 0.00043 -0.00024 0.00039 -0.00040 0.00011 0.00039 0.00034 0.00069 -0.00011 0.00006 0.00008 0.00005 0.00014 0.00015 0.00051 -0.00035 0.00011 -0.00028 -0.00019 -0.00013 0.00025 -0.00019 -0.00011 -0.00006 0.00018 0.00071 0.00038 0.00033 -0.00012 -0.00021 -0.00039 -0.00080 -0.00078 -0.00037 0.00056 -0.00021 0.00016 0.00006 -0.00001 -0.00068 -0.00041 -0.00005 0.00034 0.00027 0.00015 0.00008 0.00015 0.00009 0.00099 0.00079 0.00041 0.00054 0.00034 -0.00004 0.00072 0.00052 0.00014 0.00007 0.00023 0.00026 0.00098 0.00012 -0.00020 -0.00013 -0.00032 -0.00062 -0.00022 -0.00059 -0.00019 -0.00015 -0.00032 -0.00041 -0.00009 -0.00025 -0.00034 0.00021 0.00060 0.00018 0.00057 0.00046 0.00031 -0.00233 -0.00259 -0.00267 0.00085 0.00004 0.00051 -0.00089 -0.00032 -0.00055 0.00285 0.00222 -0.00027 -0.00038 -0.00012 -0.00023 0.00007 -0.00076 -0.00087 -0.00057 -0.00045 -0.00057 -0.00027 0.00261 0.00255 0.00282 -0.00211 -0.00273 -0.00106 -0.00018 1.82356 1.86969 3.39160 3.53564 3.31114 1.84682 3.53562 1.85506 3.49018 1.85507 1.84811 3.49023 1.85726 1.82321 3.51572 3.51008 3.50993 1.84715 1.84810 3.31146 1.85722 1.82320 3.51564 3.39191 1.82356 1.86965 1.84716 1.84682 1.85783 2.15361 2.17808 1.74648 1.68411 1.74419 2.88561 1.71918 1.76461 1.80647 1.85754 1.77768 1.74189 2.22154 2.18706 1.59476 2.90182 1.66467 1.81251 1.67526 2.92350 1.80646 1.71916 1.76456 2.90176 1.74244 2.18674 1.59465 1.85765 1.77792 2.22131 1.74460 2.17783 1.68416 2.15332 1.74664 1.85787 1.67527 1.66477 1.81247 2.92355 2.88557 2.99375 2.96027 2.96022 2.92910 2.84533 2.93692 3.28791 3.13643 3.14666 3.34738 3.15156 3.13286 -2.24639 2.21034 0.02407 -1.80239 1.77206 -0.05440 -0.29510 2.08165 -2.60373 -2.33604 0.04072 1.63852 2.25034 -1.65609 -0.05829 -2.79886 -0.78794 0.98271 0.91101 -0.79125 -0.98262 2.79916 0.78826 -1.78591 0.03126 -0.00568 1.81149 -1.77202 -0.02361 2.24663 0.05440 1.80281 -2.21013 -1.81147 0.00567 -0.03129 1.78586 1.07471 -0.69956 0.79807 2.91925 -0.95275 -0.70482 -2.76955 1.08027 0.70508 2.77029 -1.08026 0.98776 -0.70626 0.69947 -1.07476 0.05825 2.60343 -1.63863 -2.25030 0.29489 2.33601 1.65594 -2.08206 -0.04094 0.95331 -0.79806 -2.91950 0.70575 -0.98838 -0.91116 0.79112 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000014 0.001578 0.000452 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.244943e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 3 4 4 5 5 6 6 7 8 8 8 8 10 12 14 14 16 16 16 17 19 19 22 22 2 3 9 24 6 12 19 14 22 7 10 12 9 11 13 15 16 13 15 21 17 18 23 19 20 21 23 24 0.965 0.9894 1.7948 1.8706 1.7523 0.9774 1.8706 0.9817 1.8468 0.9817 0.978 1.8467 0.9829 0.9648 1.8613 1.8568 1.8569 0.9775 0.978 1.7525 0.9828 0.9648 1.8613 1.7951 0.965 0.9894 0.9775 0.9774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 9 12 3 3 7 9 9 9 11 11 13 6 4 4 7 8 5 5 15 8 10 10 10 17 17 18 4 4 4 17 17 20 5 5 23 16 1 1 1 1 1 1 1 4 6 6 6 8 8 8 8 8 8 10 12 12 12 13 14 14 14 15 16 16 16 16 16 16 19 19 19 19 19 19 22 22 22 23 24 3 9 24 9 24 24 19 7 10 10 11 13 15 13 15 15 16 7 13 13 12 15 21 21 14 17 18 23 18 23 23 17 20 21 20 21 21 23 24 24 22 22 106.4346 123.4074 124.7851 100.0628 96.5037 99.9324 165.3465 98.4959 101.099 103.4995 106.421 101.87 99.7781 127.2986 125.2867 91.3954 166.2558 95.3559 103.8297 95.9454 167.5106 103.4993 98.4964 101.0989 166.2506 99.826 125.2617 91.3868 106.4295 101.8833 127.2826 99.9656 124.7662 96.5062 123.3827 100.0788 106.4376 95.9452 95.3624 103.8278 167.5144 165.3427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 1 14 6 1 16 14 1 14 6 1 16 3 5 7 9 17 21 3 5 7 9 17 6 22 12 8 19 19 6 22 12 8 19 13 7 5 5 1 3 13 7 5 5 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 171.5514 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.657 169.6533 167.8461 162.9933 168.2849 188.3739 179.7011 180.2906 191.8297 180.5946 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 D63 D64 D65 D66 D67 2 2 9 9 24 24 2 2 2 3 3 3 24 24 24 2 3 9 19 19 12 12 12 3 3 10 10 5 5 5 15 15 15 15 15 21 21 3 7 9 11 15 9 11 13 6 6 6 4 7 5 21 10 10 10 18 18 18 23 23 23 10 17 18 5 24 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 6 6 6 6 14 14 14 14 14 14 14 14 14 14 6 6 8 8 8 8 8 8 10 10 10 12 12 14 14 16 16 16 16 16 16 16 16 16 16 16 16 22 22 22 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 24 24 24 12 12 19 19 19 12 12 12 12 19 19 19 19 19 19 22 22 22 22 10 10 13 13 13 15 15 15 16 16 16 13 13 15 15 19 19 19 19 19 19 19 19 19 23 23 23 23 23 24 7 10 7 10 7 10 11 13 15 11 13 15 11 13 15 22 22 22 7 13 17 20 21 4 13 4 13 4 17 20 4 17 20 23 24 23 24 16 16 12 12 12 14 14 14 17 18 23 8 8 8 8 4 20 21 4 20 21 4 20 21 22 22 22 16 16 1 -128.7282 126.6274 1.3702 -103.2742 101.5228 -3.1216 -16.9649 119.2248 -149.2062 -133.8763 2.3134 93.8824 128.8937 -94.9166 -3.3475 -160.3665 -45.1588 56.2903 52.1405 -45.3418 -56.2888 160.3874 45.1823 -102.2899 1.8038 -0.2918 103.8019 -101.5209 -1.3348 128.7459 3.1218 103.3079 -126.6115 -103.8018 0.2906 -1.803 102.2893 61.5498 -40.0999 45.8593 167.4095 -54.4356 -40.4315 -158.6859 61.8657 40.4493 158.7438 -61.863 56.4312 -40.5928 40.0922 -61.558 3.3442 149.1791 -93.8904 -128.8895 16.9454 133.8759 94.9042 -119.2609 -2.3304 54.4715 -45.8715 -167.4363 40.5571 -56.4734 -52.1453 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0238574219 PCM SMD-Coulomb. 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0.000000 0.965026 0.000000 0.989434 1.565419 0.000000 4.225955 5.082099 3.707816 0.000000 3.360989 4.246793 3.603745 3.678547 0.000000 2.728515 3.242055 1.752260 3.031916 4.289673 0.000000 2.990964 3.628665 2.131305 2.168531 4.137391 0.981714 0.000000 2.749937 3.441759 3.018325 3.132277 3.086513 3.894933 3.365893 0.000000 1.794785 2.461663 2.195632 3.466461 3.033914 3.396086 3.094250 0.982863 0.000000 3.034839 3.661963 2.164900 3.027404 3.891490 0.978037 1.539022 4.219280 3.760270 0.000000 3.306641 3.812124 3.707078 3.948786 3.840680 4.701236 4.175760 0.964826 1.559826 5.112092 0.000000 3.966914 4.721769 3.428782 0.977356 4.146640 2.817979 1.846715 2.823570 3.129510 3.127532 3.537298 0.000000 3.429856 4.191321 3.112751 1.538639 3.676840 3.043525 2.177102 1.861300 2.276630 3.401931 2.563544 0.977477 0.000000 3.878725 4.789436 4.087348 3.359976 0.981699 4.648955 4.289755 2.816468 3.081039 4.336291 3.511877 3.861572 3.353126 0.000000 3.380287 4.264615 3.638319 3.076379 1.539008 4.336315 3.891601 1.856847 2.243613 4.231711 2.539408 3.349419 2.660948 0.978037 0.000000 4.051876 4.805662 3.486694 3.487375 3.365882 2.816509 3.086614 4.959248 4.642319 1.856875 5.915684 4.046140 4.305018 3.895023 4.219399 0.000000 4.322964 5.177916 3.791509 2.807812 3.094519 3.081847 3.034872 4.643118 4.521892 2.244290 5.605805 3.532551 3.839820 3.396515 3.760933 0.982832 0.000000 4.937077 5.633375 4.342111 4.208996 4.175942 3.511657 3.840724 5.915783 5.604962 2.539181 6.874550 4.813116 5.173028 4.701658 5.112465 0.964823 1.559886 0.000000 4.833780 5.778781 4.435500 1.870635 2.990981 3.878575 3.360857 4.051841 4.322195 3.380131 4.937378 2.827033 3.101392 2.728656 3.034952 2.749965 1.795078 3.307351 0.000000 5.778841 6.729519 5.400212 2.547412 3.628922 4.789190 4.246514 4.805654 5.177204 4.264404 5.633805 3.520238 3.843772 3.242412 3.662205 3.441825 2.461684 3.812991 0.965024 0.000000 4.435791 5.400500 4.235845 2.213063 2.131491 4.087441 3.603844 3.486769 3.790868 3.638405 4.342513 3.043005 2.996885 1.752472 2.165089 3.018549 2.196104 3.707835 0.989412 1.565430 0.000000 2.826979 3.520390 3.042883 4.556993 1.846763 3.861430 4.146603 4.045934 3.531484 3.349288 4.812629 4.908343 4.559618 2.818018 3.127525 2.823578 3.129731 3.537134 3.966980 4.722068 3.429089 0.000000 3.101277 3.843774 2.996677 4.124073 2.177141 3.352946 3.676770 4.304833 3.838744 2.660775 5.172621 4.559637 4.404486 3.043606 3.401966 1.861301 2.276795 2.563387 3.429937 4.191607 3.113080 0.977475 0.000000 1.870592 2.547565 2.213001 4.398993 2.168668 3.359870 3.678558 3.487220 2.806874 3.076295 4.208410 4.557009 4.124064 3.032036 3.027482 3.132353 3.466980 3.948584 4.226048 5.082365 3.708180 0.977356 1.538617 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:-1.8199,1.5712,-.246;-2.469,2.2204,-.5437;-1.2326,1.387,-1.0207;.4504,-1.9166,-.9807;.1631,.1371,2.0577;-.0343,.8294,-2.1711;-.1631,-.1372,-2.0577;-2.1936,-1.0592,.4635;-2.2463,-.1059,.23;.7937,1.0084,-1.6822;-3.0947,-1.3418,.661;-.3645,-1.8923,-1.5197;-1.0711,-1.7177,-.8673;.0343,-.8295,2.1712;-.7937,-1.0084,1.6823;2.1936,1.0592,-.4634;2.2472,.1061,-.2296;3.0944,1.3427,-.6612;1.8199,-1.5713,.2459;2.469,-2.2206,.5432;1.2327,-1.3873,1.0207;.3644,1.8922,1.5197;1.071,1.7177,.8672;-.4505,1.9166,.9806; 0.9375636 0.8901859 0.8455298 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= 3.67D-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 5.07866617e-04 7.15530739e-05 -8.49867856e-04 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 0.001291235 -0.000428969 -0.002092442 0.001354004 -0.000589409 0.002506182 -0.000677830 0.000765114 0.000545650 0.000838240 0.001740635 -0.003265308 0.001713693 0.001149850 0.000706385 -0.000522428 0.000585115 0.002337500 -0.001712089 -0.001158193 -0.000703641 -0.001855817 0.000848904 -0.002724249 0.001743154 0.001336648 0.001497632 0.001563646 0.002061929 -0.002353462 -0.000032306 -0.002891766 0.000788040 -0.002423217 0.000760872 0.002180868 0.002194033 -0.003008594 0.000382383 0.000530450 -0.000569365 -0.002345533 -0.001572233 -0.002067515 0.002362815 0.001861290 -0.000844074 0.002718981 -0.001741491 -0.001331695 -0.001494883 0.000032024 0.002888170 -0.000787161 -0.001286392 0.000431847 0.002089164 -0.001353047 0.000589371 -0.002503603 0.000665887 -0.000779742 -0.000540951 0.002426461 -0.000762934 -0.002177249 -0.002201086 0.003014414 -0.000386100 -0.000836181 -0.001740611 0.003258981 0.003265308 0.001719060 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -611.848184010606 -611.848187964240 -0.000003953634 -611.848187953644 0.000000010596 -611.848188017357 -0.000000063713 -611.848188018041 -0.000000000684 -611.848188018143 -0.000000000102 -611.848188018152 -0.000000000009 -611.848188018 7 6.097347513338e+02 -2.463362885773e+03 7.332976211606e+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) PT7139.100S Thu May 4 15:22:52 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 -0.775162 0.348290 0.419524 0.355607 0.374588 -0.747816 0.374601 -0.757176 0.406352 0.366096 0.353569 -0.710606 0.366755 -0.747678 0.365966 -0.757272 0.406438 0.353541 -0.775163 0.348292 0.419495 -0.710533 0.366645 0.355648 -0.00000 -19.13024 -19.13024 -19.12916 -19.12915 -19.11476 -19.11475 -19.11403 -19.11403 -1.02969 -1.02239 -1.01677 -1.01005 -1.00858 -1.00190 -0.99555 -0.98931 -0.54969 -0.54719 -0.53374 -0.53140 -0.52338 -0.52133 -0.52085 -0.51928 -0.43928 -0.42441 -0.41511 -0.40522 -0.40000 -0.39441 -0.38629 -0.36918 -0.33142 -0.33097 -0.32586 -0.32451 -0.31994 -0.31800 -0.31379 -0.31326 0.00734 0.04264 0.05169 0.06558 0.07400 0.08940 0.10533 0.10849 0.10938 0.11532 0.13310 0.15174 0.15320 0.16071 0.16342 0.16769 0.16889 0.17362 0.17511 0.20373 0.21395 0.21671 0.22167 0.22275 0.23490 0.23911 0.24248 0.24393 0.25765 0.26043 0.26396 0.26828 0.27243 0.27802 0.27862 0.28011 0.28391 0.29910 0.30417 0.34837 0.35610 0.41511 0.44579 0.45463 0.45927 0.46860 0.50103 0.50251 0.52110 0.52629 0.53762 0.54622 0.55960 0.56883 0.56911 0.58748 0.59967 0.60214 0.62281 0.64558 0.64648 0.66514 0.66796 0.68321 0.92501 0.94529 0.94641 0.95640 0.96827 0.97663 0.99688 1.00665 1.00953 1.02254 1.03486 1.04114 1.04222 1.04654 1.06694 1.07328 1.08109 1.09259 1.10130 1.10989 1.11415 1.11703 1.13117 1.19970 1.21244 1.22475 1.26220 1.28198 1.28254 1.29208 1.29752 1.30653 1.32194 1.32848 1.36236 1.37963 1.40961 1.41655 1.42963 1.44115 1.45146 1.47600 1.48367 1.48591 1.53400 1.53602 1.55112 1.56448 1.57658 1.58674 1.59601 1.61056 1.63152 1.66905 1.67030 1.70917 1.71137 1.73048 1.76258 1.78040 1.80236 1.81340 1.84011 1.86654 2.04109 2.04582 2.04700 2.05197 2.19616 2.20357 2.26163 2.27203 2.32251 2.32459 2.33354 2.35838 2.36085 2.37303 2.43194 2.47236 2.53396 2.53437 2.55093 2.55427 2.65763 2.67530 2.67603 2.69740 2.72347 2.74678 2.77088 2.77372 2.81308 2.81802 2.83116 2.84484 3.05997 3.07145 3.08896 3.08897 3.10752 3.10808 3.12421 3.12935 3.14068 3.14831 3.15701 3.16046 3.16687 3.17586 3.19638 3.21769 3.29604 3.30338 3.32543 3.34904 3.35141 3.36646 3.37797 3.40206 3.67628 3.68751 3.70300 3.71661 3.71965 3.73238 3.75759 3.78863 3.90666 3.90824 3.92167 3.92891 3.93598 3.94747 3.96185 3.96393 5.00279 5.01531 5.03091 5.03765 5.04223 5.04440 5.04495 5.08057 5.34373 5.39181 5.42312 5.44342 5.44961 5.46904 5.50944 5.52998 5.64218 5.65092 5.66799 5.67197 5.70003 5.71132 5.75512 5.75687 49.91336 49.91873 49.92097 49.92608 49.93081 49.93494 49.93609 49.97857 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 -0.764346 0.353785 0.407751 0.367045 0.367846 -0.750906 0.367829 -0.750406 0.392063 0.371340 0.364380 -0.735122 0.376597 -0.750920 0.371326 -0.750268 0.391924 0.364397 -0.764245 0.353775 0.407666 -0.735123 0.376558 0.367055 -0.00000 6.75990018e-04 5.99009604e-04 -4.15756843e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0017 0.0015 -0.0011 0.0025 -22.1500 -57.2496 -79.9353 -5.9172 -2.9726 -9.6100 30.9616 -4.1380 -26.8236 -5.9172 -2.9726 -9.6100 0.0082 0.0041 -0.0074 0.0220 0.0116 -0.0057 0.0001 0.0058 -0.0079 -0.0019 -385.6952 -715.8256 -841.4397 12.9445 -32.2536 -77.8003 -92.7804 -12.8305 4.5717 -121.4001 -215.3750 -294.2496 -50.8499 -2.7366 -12.8134 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -611.848188 1.189E-9 3.767E-5 -15.9230542,10.3599599,5.5630943,-1.74415,13.3135186,-12.9466143 C01 [X(H16O8)] 0.0000753 0.0009854 0.0001094 -0.000006241 0.000019001 0.000078222 -0.000026330 -0.000058906 -0.000033712 0.000017489 -0.000025997 -0.000009850 0.000004905 -0.000016651 0.000070296 0.000002470 -0.000048295 -0.000019816 0.000021297 -0.000023455 -0.000019013 0.000004423 0.000054485 0.000025378 0.000013697 -0.000020719 0.000017463 -0.000047161 0.000000618 -0.000016657 -0.000010222 -0.000040434 -0.000003060 -0.000048861 0.000016488 -0.000009983 0.000032694 0.000046330 0.000047115 -0.000003820 -0.000044531 -0.000117894 -0.000030935 0.000017069 0.000013937 0.000010255 0.000039631 -0.000003583 0.000004783 0.000034926 -0.000008840 0.000030071 -0.000019071 0.000027646 0.000046566 -0.000018878 0.000003009 0.000001330 -0.000007406 -0.000081417 0.000028213 0.000052669 0.000031037 -0.000010449 0.000027344 0.000011860 -0.000033779 -0.000045967 -0.000044478 0.000001721 0.000046656 0.000114116 -0.000002117 0.000015094 -0.000071776 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:1.2238,-.5073,2.0215;1.5854,-.5591,2.9147;.4963,.1626,2.0524;-2.1188,-.2196,-.5482;1.4516,-.6363,-1.3293;-.8346,1.2649,1.7626;-1.4518,.6363,1.3293;-.1857,-2.3973,.6059;.3652,-1.866,1.2226;-.484,1.7914,1.0166;-.1452,-3.3086,.9202;-2.3554,-.6141,.3142;-1.7011,-1.3309,.4306;.8345,-1.2649,-1.7626;.4839,-1.7914,-1.0166;.1856,2.3973,-.6059;-.365,1.8666,-1.2232;.1456,3.3089,-.9194;-1.2241,.5074,-2.0213;-1.5861,.5593,-2.9143;-.4967,-.1626,-2.0525;2.3552,.614,-.314;1.7009,1.3308,-.4304;2.1186,.2196,.5484; Gaussian 16 GINC-CIBELES2-252 LAMSABHI Optimization 8h2O-solo CONF4 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:1.2238,-.5073,2.0215;1.5854,-.5591,2.9147;.4963,.1626,2.0524;-2.1188,-.2196,-.5482;1.4516,-.6363,-1.3293;-.8346,1.2649,1.7626;-1.4518,.6363,1.3293;-.1857,-2.3973,.6059;.3652,-1.866,1.2226;-.484,1.7914,1.0166;-.1452,-3.3086,.9202;-2.3554,-.6141,.3142;-1.7011,-1.3309,.4306;.8345,-1.2649,-1.7626;.4839,-1.7914,-1.0166;.1856,2.3973,-.6059;-.365,1.8666,-1.2232;.1456,3.3089,-.9194;-1.2241,.5074,-2.0213;-1.5861,.5593,-2.9143;-.4967,-.1626,-2.0525;2.3552,.614,-.314;1.7009,1.3308,-.4304;2.1186,.2196,.5484; Optimization 8h2O-solo CONF4 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/CONF4/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 R28 1 1 1 1 3 4 4 5 5 6 6 7 8 8 8 8 10 12 14 14 16 16 16 17 19 19 22 22 2 3 9 24 6 12 19 14 22 7 10 12 9 11 13 15 16 13 15 21 17 18 23 19 20 21 23 24 0.965 0.9894 1.7948 1.8706 1.7523 0.9774 1.8706 0.9817 1.8468 0.9817 0.978 1.8467 0.9829 0.9648 1.8613 1.8568 1.8569 0.9775 0.978 1.7525 0.9828 0.9648 1.8613 1.7951 0.965 0.9894 0.9775 0.9774 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 9 12 3 3 7 9 9 9 11 11 13 6 4 4 7 8 5 5 15 8 10 10 10 17 17 18 4 4 4 17 17 20 5 5 23 16 1 1 1 1 1 1 1 4 6 6 6 8 8 8 8 8 8 10 12 12 12 13 14 14 14 15 16 16 16 16 16 16 19 19 19 19 19 19 22 22 22 23 24 3 9 24 9 24 24 19 7 10 10 11 13 15 13 15 15 16 7 13 13 12 15 21 21 14 17 18 23 18 23 23 17 20 21 20 21 21 23 24 24 22 22 106.4346 123.4074 124.7851 100.0628 96.5037 99.9324 165.3465 98.4959 101.099 103.4995 106.421 101.87 99.7781 127.2986 125.2867 91.3954 166.2558 95.3559 103.8297 95.9454 167.5106 103.4993 98.4964 101.0989 166.2506 99.826 125.2617 91.3868 106.4295 101.8833 127.2826 99.9656 124.7662 96.5062 123.3827 100.0788 106.4376 95.9452 95.3624 103.8278 167.5144 165.3427 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 14 6 1 16 14 1 14 6 1 16 14 3 5 7 9 17 21 3 5 7 9 17 21 6 22 12 8 19 19 6 22 12 8 19 19 13 7 5 5 1 3 13 7 5 5 1 3 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 171.5514 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.657 169.6533 167.8461 162.9933 168.2849 188.3739 179.7011 180.2906 191.8297 180.5946 179.5025 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 D63 D64 D65 D66 D67 D68 2 2 9 9 24 24 2 2 2 3 3 3 24 24 24 2 3 9 19 19 12 12 12 3 3 10 10 5 5 5 15 15 15 15 15 21 21 3 7 9 11 15 9 11 13 6 6 6 4 7 5 21 10 10 10 18 18 18 23 23 23 10 17 18 5 24 5 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 6 6 6 6 14 14 14 14 14 14 14 14 14 14 6 6 8 8 8 8 8 8 10 10 10 12 12 14 14 16 16 16 16 16 16 16 16 16 16 16 16 22 22 22 22 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 24 24 24 12 12 19 19 19 12 12 12 12 19 19 19 19 19 19 22 22 22 22 10 10 13 13 13 15 15 15 16 16 16 13 13 15 15 19 19 19 19 19 19 19 19 19 23 23 23 23 23 24 24 7 10 7 10 7 10 11 13 15 11 13 15 11 13 15 22 22 22 7 13 17 20 21 4 13 4 13 4 17 20 4 17 20 23 24 23 24 16 16 12 12 12 14 14 14 17 18 23 8 8 8 8 4 20 21 4 20 21 4 20 21 22 22 22 16 16 1 1 -128.7282 126.6274 1.3702 -103.2742 101.5228 -3.1216 -16.9649 119.2248 -149.2062 -133.8763 2.3134 93.8824 128.8937 -94.9166 -3.3475 -160.3665 -45.1588 56.2903 52.1405 -45.3418 -56.2888 160.3874 45.1823 -102.2899 1.8038 -0.2918 103.8019 -101.5209 -1.3348 128.7459 3.1218 103.3079 -126.6115 -103.8018 0.2906 -1.803 102.2893 61.5498 -40.0999 45.8593 167.4095 -54.4356 -40.4315 -158.6859 61.8657 40.4493 158.7438 -61.863 56.4312 -40.5928 40.0922 -61.558 3.3442 149.1791 -93.8904 -128.8895 16.9454 133.8759 94.9042 -119.2609 -2.3304 54.4715 -45.8715 -167.4363 40.5571 -56.4734 -52.1453 45.3383 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00016 0.00017 0.00019 0.00022 0.00029 0.00031 0.00060 0.00072 0.00134 0.00142 0.00229 0.00244 0.00298 0.00396 0.00451 0.00516 0.00548 0.00567 0.00607 0.00671 0.00734 0.00787 0.00886 0.00924 0.01006 0.01028 0.01049 0.01073 0.01097 0.01208 0.01212 0.01286 0.01302 0.01322 0.01342 0.01505 0.01516 0.01618 0.01643 0.01775 0.01792 0.01948 0.03637 0.03820 0.04081 0.04348 0.04402 0.04621 0.05562 0.05795 0.32609 0.34951 0.36546 0.39853 0.42645 0.43029 0.43817 0.44178 0.45302 0.45989 0.46932 0.48040 0.52711 0.52714 0.52791 0.52793 Angle between quadratic step and forces= 74.98 degrees. 1 2 3 0.00362914 0.00002198 0.00000000 0.00003108 0.00001183 0.00001183 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 R28 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 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 D63 D64 D65 D66 D67 D68 1.82363 1.86976 3.39165 3.53491 3.31129 1.84693 3.53499 1.85514 3.48988 1.85517 1.84822 3.48979 1.85734 1.82326 3.51735 3.50893 3.50899 1.84716 1.84822 3.31169 1.85728 1.82325 3.51735 3.39221 1.82363 1.86972 1.84716 1.84693 1.85763 2.15387 2.17791 1.74642 1.68431 1.74415 2.88584 1.71908 1.76451 1.80641 1.85740 1.77797 1.74146 2.22178 2.18666 1.59515 2.90171 1.66427 1.81217 1.67456 2.92361 1.80640 1.71909 1.76451 2.90162 1.74229 2.18623 1.59500 1.85755 1.77820 2.22150 1.74473 2.17758 1.68435 2.15343 1.74670 1.85769 1.67456 1.66439 1.81214 2.92368 2.88577 2.99414 2.96107 2.96101 2.92947 2.84477 2.93713 3.28774 3.13638 3.14667 3.34806 3.15197 3.13291 -2.24673 2.21006 0.02392 -1.80247 1.77191 -0.05448 -0.29609 2.08087 -2.60414 -2.33658 0.04038 1.63856 2.24962 -1.65661 -0.05843 -2.79892 -0.78817 0.98245 0.91002 -0.79136 -0.98242 2.79929 0.78858 -1.78529 0.03148 -0.00509 1.81168 -1.77187 -0.02330 2.24704 0.05448 1.80306 -2.20979 -1.81168 0.00507 -0.03147 1.78529 1.07425 -0.69988 0.80040 2.92185 -0.95008 -0.70566 -2.76959 1.07976 0.70597 2.77060 -1.07971 0.98491 -0.70848 0.69974 -1.07439 0.05837 2.60367 -1.63870 -2.24955 0.29575 2.33658 1.65639 -2.08150 -0.04067 0.95071 -0.80061 -2.92231 0.70785 -0.98565 -0.91011 0.79130 -0.00004 -0.00003 0.00000 0.00004 -0.00001 -0.00004 0.00003 -0.00004 -0.00000 -0.00005 -0.00002 -0.00000 -0.00002 -0.00002 -0.00004 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00004 -0.00000 -0.00003 -0.00003 -0.00000 -0.00004 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00000 0.00002 0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00003 -0.00002 -0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00002 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00002 -0.00000 -0.00002 -0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00002 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 -0.00009 -0.00013 -0.00142 0.00568 0.00031 -0.00041 0.00560 0.00002 -0.00169 -0.00001 -0.00022 -0.00160 0.00012 -0.00006 -0.00464 0.00142 0.00137 0.00028 -0.00022 -0.00009 0.00017 -0.00006 -0.00465 -0.00196 -0.00009 -0.00009 0.00028 -0.00041 0.00039 -0.00622 0.00830 0.00062 -0.00207 -0.00143 -0.00229 -0.00093 0.00257 -0.00017 0.00044 -0.00132 0.00187 -0.00736 0.01054 -0.00399 -0.00026 0.00139 -0.00010 0.00404 0.00111 -0.00016 -0.00094 0.00258 -0.00016 0.00106 0.01099 -0.00384 0.00029 -0.00155 -0.00713 -0.00202 0.00861 -0.00213 -0.00576 0.00035 0.00034 0.00404 0.00127 -0.00007 0.00105 -0.00224 -0.00144 -0.00091 -0.00085 -0.00024 0.00318 -0.00076 0.00011 0.00005 0.00010 -0.00312 -0.00146 -0.00039 0.00826 0.00831 0.00122 0.00127 -0.00046 -0.00041 0.00995 0.00006 -0.00382 0.01145 0.00157 -0.00231 0.01357 0.00368 -0.00020 0.00222 0.00478 0.00479 0.00726 0.00273 -0.00481 -0.00260 -0.00519 -0.00514 -0.00486 -0.00276 -0.00248 0.00043 -0.00184 -0.00854 0.00040 -0.00186 -0.00856 0.00249 0.00279 0.00486 0.00516 0.00133 0.00162 -0.03143 -0.03741 -0.03240 0.00329 -0.00505 0.00133 -0.00359 0.00409 -0.00138 0.03379 0.03131 -0.00148 -0.00118 0.00026 0.00428 0.00246 -0.01370 -0.00967 -0.01149 -0.00346 0.00057 -0.00126 0.03176 0.03161 0.03787 -0.03068 -0.03304 -0.00719 -0.00268 -0.00009 -0.00013 -0.00141 0.00568 0.00031 -0.00041 0.00560 0.00002 -0.00169 -0.00001 -0.00022 -0.00160 0.00012 -0.00006 -0.00464 0.00142 0.00137 0.00028 -0.00022 -0.00009 0.00018 -0.00006 -0.00465 -0.00196 -0.00009 -0.00009 0.00028 -0.00041 0.00038 -0.00621 0.00830 0.00063 -0.00207 -0.00144 -0.00230 -0.00094 0.00257 -0.00016 0.00040 -0.00134 0.00187 -0.00734 0.01053 -0.00400 -0.00026 0.00138 -0.00010 0.00401 0.00106 -0.00016 -0.00095 0.00257 -0.00016 0.00105 0.01099 -0.00384 0.00025 -0.00158 -0.00711 -0.00202 0.00861 -0.00212 -0.00575 0.00035 0.00033 0.00401 0.00126 -0.00007 0.00100 -0.00224 -0.00143 -0.00093 -0.00086 -0.00023 0.00317 -0.00074 0.00010 0.00006 0.00009 -0.00310 -0.00145 -0.00038 0.00825 0.00831 0.00122 0.00127 -0.00047 -0.00041 0.00995 0.00007 -0.00382 0.01145 0.00157 -0.00232 0.01357 0.00368 -0.00020 0.00220 0.00477 0.00478 0.00727 0.00275 -0.00480 -0.00258 -0.00517 -0.00514 -0.00486 -0.00277 -0.00249 0.00043 -0.00184 -0.00854 0.00041 -0.00186 -0.00856 0.00250 0.00280 0.00486 0.00516 0.00134 0.00163 -0.03143 -0.03741 -0.03239 0.00331 -0.00510 0.00132 -0.00361 0.00413 -0.00137 0.03378 0.03132 -0.00149 -0.00119 0.00026 0.00429 0.00246 -0.01369 -0.00966 -0.01149 -0.00347 0.00056 -0.00126 0.03176 0.03162 0.03787 -0.03069 -0.03304 -0.00719 -0.00271 1.82354 1.86963 3.39024 3.54058 3.31160 1.84652 3.54058 1.85516 3.48818 1.85516 1.84800 3.48819 1.85746 1.82319 3.51271 3.51035 3.51035 1.84744 1.84800 3.31160 1.85746 1.82319 3.51270 3.39025 1.82354 1.86963 1.84744 1.84652 1.85802 2.14765 2.18621 1.74705 1.68224 1.74271 2.88354 1.71814 1.76708 1.80625 1.85779 1.77662 1.74332 2.21444 2.19719 1.59115 2.90145 1.66565 1.81207 1.67858 2.92467 1.80625 1.71814 1.76708 2.90146 1.74334 2.19722 1.59116 1.85780 1.77662 2.21439 1.74271 2.18619 1.68223 2.14768 1.74705 1.85802 1.67857 1.66565 1.81206 2.92468 2.88353 2.99271 2.96014 2.96015 2.92924 2.84794 2.93638 3.28785 3.13644 3.14675 3.34496 3.15052 3.13253 -2.23848 2.21837 0.02513 -1.80121 1.77144 -0.05490 -0.28615 2.08093 -2.60796 -2.32513 0.04195 1.63624 2.26319 -1.65292 -0.05863 -2.79672 -0.78340 0.98723 0.91729 -0.78861 -0.98723 2.79671 0.78341 -1.79043 0.02662 -0.00786 1.80919 -1.77144 -0.02514 2.23850 0.05489 1.80120 -2.21834 -1.80918 0.00787 -0.02661 1.79045 1.07558 -0.69824 0.76896 2.88444 -0.98247 -0.70236 -2.77469 1.08108 0.70236 2.77473 -1.08108 1.01870 -0.67716 0.69825 -1.07558 0.05862 2.60795 -1.63623 -2.26324 0.28609 2.32509 1.65292 -2.08093 -0.04193 0.98246 -0.76899 -2.88444 0.67717 -1.01869 -0.91730 0.78859 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000014 0.015033 0.003639 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.668959e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 280 A 272 A 272 416 280 40 40 508.4975288923 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) -0.0237145535 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965026 0.000000 0.989434 1.565419 0.000000 4.225955 5.082099 3.707816 0.000000 3.360989 4.246793 3.603745 3.678547 0.000000 2.728515 3.242055 1.752260 3.031916 4.289673 0.000000 2.990964 3.628665 2.131305 2.168531 4.137391 0.981714 0.000000 2.749937 3.441759 3.018325 3.132277 3.086513 3.894933 3.365893 0.000000 1.794785 2.461663 2.195632 3.466461 3.033914 3.396086 3.094250 0.982863 0.000000 3.034839 3.661963 2.164900 3.027404 3.891490 0.978037 1.539022 4.219280 3.760270 0.000000 3.306641 3.812124 3.707078 3.948786 3.840680 4.701236 4.175760 0.964826 1.559826 5.112092 0.000000 3.966914 4.721769 3.428782 0.977356 4.146640 2.817979 1.846715 2.823570 3.129510 3.127532 3.537298 0.000000 3.429856 4.191321 3.112751 1.538639 3.676840 3.043525 2.177102 1.861300 2.276630 3.401931 2.563544 0.977477 0.000000 3.878725 4.789436 4.087348 3.359976 0.981699 4.648955 4.289755 2.816468 3.081039 4.336291 3.511877 3.861572 3.353126 0.000000 3.380287 4.264615 3.638319 3.076379 1.539008 4.336315 3.891601 1.856847 2.243613 4.231711 2.539408 3.349419 2.660948 0.978037 0.000000 4.051876 4.805662 3.486694 3.487375 3.365882 2.816509 3.086614 4.959248 4.642319 1.856875 5.915684 4.046140 4.305018 3.895023 4.219399 0.000000 4.322964 5.177916 3.791509 2.807812 3.094519 3.081847 3.034872 4.643118 4.521892 2.244290 5.605805 3.532551 3.839820 3.396515 3.760933 0.982832 0.000000 4.937077 5.633375 4.342111 4.208996 4.175942 3.511657 3.840724 5.915783 5.604962 2.539181 6.874550 4.813116 5.173028 4.701658 5.112465 0.964823 1.559886 0.000000 4.833780 5.778781 4.435500 1.870635 2.990981 3.878575 3.360857 4.051841 4.322195 3.380131 4.937378 2.827033 3.101392 2.728656 3.034952 2.749965 1.795078 3.307351 0.000000 5.778841 6.729519 5.400212 2.547412 3.628922 4.789190 4.246514 4.805654 5.177204 4.264404 5.633805 3.520238 3.843772 3.242412 3.662205 3.441825 2.461684 3.812991 0.965024 0.000000 4.435791 5.400500 4.235845 2.213063 2.131491 4.087441 3.603844 3.486769 3.790868 3.638405 4.342513 3.043005 2.996885 1.752472 2.165089 3.018549 2.196104 3.707835 0.989412 1.565430 0.000000 2.826979 3.520390 3.042883 4.556993 1.846763 3.861430 4.146603 4.045934 3.531484 3.349288 4.812629 4.908343 4.559618 2.818018 3.127525 2.823578 3.129731 3.537134 3.966980 4.722068 3.429089 0.000000 3.101277 3.843774 2.996677 4.124073 2.177141 3.352946 3.676770 4.304833 3.838744 2.660775 5.172621 4.559637 4.404486 3.043606 3.401966 1.861301 2.276795 2.563387 3.429937 4.191607 3.113080 0.977475 0.000000 1.870592 2.547565 2.213001 4.398993 2.168668 3.359870 3.678558 3.487220 2.806874 3.076295 4.208410 4.557009 4.124064 3.032036 3.027482 3.132353 3.466980 3.948584 4.226048 5.082365 3.708180 0.977356 1.538617 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:-1.8199,1.5712,-.246;-2.469,2.2204,-.5437;-1.2326,1.387,-1.0207;.4504,-1.9166,-.9807;.1631,.1371,2.0577;-.0343,.8294,-2.1711;-.1631,-.1372,-2.0577;-2.1936,-1.0592,.4635;-2.2463,-.1059,.23;.7937,1.0084,-1.6822;-3.0947,-1.3418,.661;-.3645,-1.8923,-1.5197;-1.0711,-1.7177,-.8673;.0343,-.8295,2.1712;-.7937,-1.0084,1.6823;2.1936,1.0592,-.4634;2.2472,.1061,-.2296;3.0944,1.3427,-.6612;1.8199,-1.5713,.2459;2.469,-2.2206,.5432;1.2327,-1.3873,1.0207;.3644,1.8922,1.5197;1.071,1.7177,.8672;-.4505,1.9166,.9806; 0.9375636 0.8901859 0.8455298 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= 3.67D-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 -611.848188018147 -611.848188018 1 6.097347510547e+02 -2.463362885067e+03 7.332976207339e+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. 7321 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=700369293. 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= 3.44D+01 1.69D+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= 1.55D+00 2.16D-01. 72 vectors produced by pass 2 Test12= 1.24D-14 1.33D-09 XBig12= 1.43D-02 1.64D-02. 72 vectors produced by pass 3 Test12= 1.24D-14 1.33D-09 XBig12= 2.93D-05 5.41D-04. 72 vectors produced by pass 4 Test12= 1.24D-14 1.33D-09 XBig12= 3.43D-08 3.43D-05. 43 vectors produced by pass 5 Test12= 1.24D-14 1.33D-09 XBig12= 3.76D-11 6.77D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.33D-09 XBig12= 2.71D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 406 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.654 0.182 88.456 -1.039 -0.031 84.571 85.639 -0.150 81.835 -0.809 -0.452 77.497 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3293.300S Thu May 4 15:29:45 2023 -19.13024 -19.13024 -19.12916 -19.12915 -19.11476 -19.11475 -19.11403 -19.11403 -1.02969 -1.02239 -1.01677 -1.01005 -1.00858 -1.00190 -0.99555 -0.98931 -0.54969 -0.54719 -0.53374 -0.53140 -0.52338 -0.52133 -0.52085 -0.51928 -0.43928 -0.42441 -0.41511 -0.40522 -0.40000 -0.39441 -0.38629 -0.36918 -0.33142 -0.33097 -0.32586 -0.32451 -0.31994 -0.31800 -0.31379 -0.31326 0.00734 0.04264 0.05169 0.06558 0.07400 0.08940 0.10533 0.10849 0.10938 0.11532 0.13310 0.15174 0.15320 0.16071 0.16342 0.16769 0.16889 0.17362 0.17511 0.20373 0.21395 0.21671 0.22167 0.22275 0.23490 0.23911 0.24248 0.24393 0.25765 0.26043 0.26396 0.26828 0.27243 0.27802 0.27862 0.28011 0.28391 0.29910 0.30417 0.34837 0.35610 0.41511 0.44579 0.45463 0.45927 0.46860 0.50103 0.50251 0.52110 0.52629 0.53762 0.54622 0.55960 0.56883 0.56911 0.58748 0.59967 0.60214 0.62281 0.64558 0.64648 0.66514 0.66796 0.68321 0.92501 0.94529 0.94641 0.95640 0.96827 0.97663 0.99688 1.00665 1.00953 1.02254 1.03486 1.04114 1.04222 1.04654 1.06694 1.07328 1.08109 1.09259 1.10130 1.10989 1.11415 1.11703 1.13117 1.19970 1.21244 1.22475 1.26220 1.28198 1.28254 1.29208 1.29752 1.30653 1.32194 1.32848 1.36236 1.37963 1.40961 1.41655 1.42963 1.44115 1.45146 1.47600 1.48367 1.48591 1.53400 1.53602 1.55112 1.56448 1.57658 1.58674 1.59601 1.61056 1.63152 1.66905 1.67030 1.70917 1.71137 1.73048 1.76258 1.78040 1.80236 1.81340 1.84011 1.86654 2.04109 2.04582 2.04700 2.05197 2.19616 2.20357 2.26163 2.27203 2.32251 2.32459 2.33354 2.35838 2.36085 2.37303 2.43194 2.47236 2.53396 2.53437 2.55093 2.55427 2.65763 2.67530 2.67603 2.69740 2.72347 2.74678 2.77088 2.77372 2.81308 2.81802 2.83116 2.84484 3.05997 3.07145 3.08896 3.08897 3.10752 3.10808 3.12421 3.12935 3.14068 3.14831 3.15701 3.16046 3.16687 3.17586 3.19638 3.21769 3.29604 3.30338 3.32543 3.34904 3.35141 3.36646 3.37797 3.40206 3.67628 3.68751 3.70300 3.71661 3.71965 3.73238 3.75759 3.78863 3.90666 3.90824 3.92167 3.92891 3.93598 3.94747 3.96185 3.96393 5.00279 5.01531 5.03091 5.03765 5.04223 5.04440 5.04495 5.08057 5.34373 5.39181 5.42312 5.44342 5.44961 5.46904 5.50944 5.52998 5.64218 5.65092 5.66799 5.67197 5.70003 5.71132 5.75512 5.75687 49.91336 49.91873 49.92097 49.92608 49.93081 49.93494 49.93609 49.97857 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 -0.764347 0.353785 0.407751 0.367045 0.367846 -0.750906 0.367829 -0.750406 0.392063 0.371340 0.364380 -0.735122 0.376597 -0.750920 0.371326 -0.750268 0.391924 0.364397 -0.764245 0.353775 0.407666 -0.735122 0.376558 0.367055 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 -0.002811 -0.011738 0.006037 0.008520 -0.011748 0.006053 -0.002804 0.008491 0.00000 6.76033555e-04 5.99026115e-04 -4.15721342e-04 9.06540928e+01 1.82167868e-01 8.84559141e+01 -1.03909862e+00 -3.11735020e-02 8.45705240e+01 -18.6454 -13.2528 -0.0007 0.0009 0.0013 15.5312 57.2822 59.0966 66.7584 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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15 0.160648e+01 0.205875 0.474045 16 0.157389e+01 0.196975 0.453553 17 0.151323e+01 0.179905 0.414248 18 0.150692e+01 0.178091 0.410071 19 0.146788e+01 0.166690 0.383819 20 0.145329e+01 0.162353 0.373833 21 0.142163e+01 0.152788 0.351806 22 0.142099e+01 0.152592 0.351356 23 0.119696e+01 0.078078 0.179782 24 0.118573e+01 0.073987 0.170362 25 0.112315e+01 0.050439 0.116141 26 0.112255e+01 0.050207 0.115605 27 0.109587e+01 0.039759 0.091548 28 0.109110e+01 0.037866 0.087191 29 0.107558e+01 0.031642 0.072858 30 0.107140e+01 0.029950 0.068962 31 0.106394e+01 0.026917 0.061978 32 0.105948e+01 0.025093 0.057779 0.100000e+01 0.000000 0.000000 0.679798e+08 7.832380 18.034721 0.103315e+07 6.014163 13.848122 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0017 0.0015 -0.0011 0.0025 -22.1500 -57.2496 -79.9353 -5.9172 -2.9726 -9.6100 30.9616 -4.1380 -26.8236 -5.9172 -2.9726 -9.6100 0.0082 0.0041 -0.0074 0.0220 0.0116 -0.0057 0.0001 0.0058 -0.0079 -0.0019 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -611.848188 6.048E-10 3.767E-5 0.1962879 0.2160791 -611.6321089 -611.6311647 -611.6974696 -15.9230541,10.3599602,5.5630939,-1.7441497,13.3135187,-12.9466144 C01 [X(H16O8)] 0.0000753 0.0009854 0.0001093 -1.1291462 0.0298018 -0.0594714 0.0451737 -1.1233292 0.1042392 -0.0200641 0.0744785 -0.8440018 0.405892 0.0218448 0.0306521 0.0074001 0.3884667 -0.0627558 -0.0223064 -0.0141634 0.2971546 0.8326235 -0.3441958 0.0835596 -0.3449502 0.7043049 -0.1066168 0.1042171 -0.12169 0.3445809 0.429128 0.0709328 -0.0774923 0.1002944 0.4765045 -0.1820838 -0.1151406 -0.147211 0.7040878 0.5769503 0.1935513 0.1495504 0.1998049 0.6739466 0.2073577 0.1108499 0.1693884 0.4785439 -1.1508924 0.0248242 -0.0180709 0.0306739 -1.1732156 0.0321338 -0.0281629 0.0337959 -0.9088526 0.5769971 0.193603 0.1495657 0.1998517 0.6740078 0.2073791 0.1108493 0.1694086 0.4785335 -1.0152797 -0.0847755 0.0472499 -0.0516533 -0.9904076 -0.0745632 0.0435147 -0.1103355 -0.955026 0.5439181 0.2239517 0.1166026 0.2299248 0.6758637 0.269781 0.1086755 0.2576678 0.5132218 0.4614733 0.0760233 -0.1685619 0.0681561 0.5096184 -0.2003823 -0.1350106 -0.158966 0.6566541 0.3956501 0.043814 -0.0532607 0.0072505 0.3539779 0.0274915 -0.0357086 0.0794256 0.3478255 -0.9699995 -0.066655 -0.1318284 -0.0808627 -1.1060552 0.0257448 -0.1303801 0.0073779 -1.0253041 0.6196317 -0.1891862 0.0810663 -0.2112691 0.6102615 -0.0403799 0.1195201 -0.0697978 0.39111 -1.1508178 0.0248018 -0.0180313 0.030589 -1.1731104 0.032123 -0.0281773 0.0337834 -0.9088654 0.4614704 0.0760374 -0.1685499 0.0681601 0.5096125 -0.2003836 -0.1349863 -0.1589397 0.6566487 -1.0153109 -0.0846812 0.047251 -0.051523 -0.9900832 -0.0745061 0.0433825 -0.1104089 -0.9550139 0.5438977 0.2238569 0.1165279 0.2298182 0.6756862 0.2695908 0.1086557 0.2575554 0.5130179 0.3957364 0.0437974 -0.0532216 0.0072398 0.3538548 0.0275305 -0.0356905 0.0794237 0.3478788 -1.1289929 0.0297506 -0.059316 0.0451113 -1.1232473 0.1043483 -0.0198054 0.0746682 -0.8437826 0.4058796 0.0218446 0.0305826 0.0074112 0.3884841 -0.0627582 -0.0223625 -0.0141817 0.2971175 0.8324397 -0.3440469 0.0834743 -0.3447881 0.7041155 -0.1065849 0.1041349 -0.1216317 0.3445812 -0.9699999 -0.0666316 -0.1318303 -0.0808196 -1.1060366 0.0257687 -0.1303566 0.0073718 -1.0252893 0.6196088 -0.1891906 0.0810665 -0.211278 0.6102895 -0.0404068 0.1195209 -0.0698337 0.3911075 0.4291427 0.0709273 -0.0775143 0.1002844 0.4764905 -0.1820673 -0.1151687 -0.1471858 0.704072 86.8785653|0.3326862|89.9071629|2.0645067|-1.7859248|86.8948028 -0.000006239 0.000019001 0.000078224 -0.000026329 -0.000058906 -0.000033710 0.000017487 -0.000025995 -0.000009850 0.000004910 -0.000016645 0.000070283 0.000002482 -0.000048279 -0.000019806 0.000021296 -0.000023456 -0.000019010 0.000004423 0.000054484 0.000025377 0.000013708 -0.000020719 0.000017475 -0.000047173 0.000000600 -0.000016669 -0.000010221 -0.000040432 -0.000003063 -0.000048861 0.000016504 -0.000009987 0.000032683 0.000046331 0.000047125 -0.000003812 -0.000044538 -0.000117892 -0.000030933 0.000017063 0.000013913 0.000010244 0.000039621 -0.000003566 0.000004784 0.000034928 -0.000008836 0.000030068 -0.000019075 0.000027643 0.000046566 -0.000018876 0.000003008 0.000001334 -0.000007411 -0.000081419 0.000028215 0.000052668 0.000031041 -0.000010457 0.000027351 0.000011860 -0.000033795 -0.000045965 -0.000044474 0.000001734 0.000046644 0.000114118 -0.000002113 0.000015100 -0.000071786 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:1.2238,-.5073,2.0215;1.5854,-.5591,2.9147;.4963,.1626,2.0524;-2.1188,-.2196,-.5482;1.4516,-.6363,-1.3293;-.8346,1.2649,1.7626;-1.4518,.6363,1.3293;-.1857,-2.3973,.6059;.3652,-1.866,1.2226;-.484,1.7914,1.0166;-.1452,-3.3086,.9202;-2.3554,-.6141,.3142;-1.7011,-1.3309,.4306;.8345,-1.2649,-1.7626;.4839,-1.7914,-1.0166;.1856,2.3973,-.6059;-.365,1.8666,-1.2232;.1456,3.3089,-.9194;-1.2241,.5074,-2.0213;-1.5861,.5593,-2.9143;-.4967,-.1626,-2.0525;2.3552,.614,-.314;1.7009,1.3308,-.4304;2.1186,.2196,.5484; 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:1.2238,-.5073,2.0215;1.5854,-.5591,2.9147;.4963,.1626,2.0524;-2.1188,-.2196,-.5482;1.4516,-.6363,-1.3293;-.8346,1.2649,1.7626;-1.4518,.6363,1.3293;-.1857,-2.3973,.6059;.3652,-1.866,1.2226;-.484,1.7914,1.0166;-.1452,-3.3086,.9202;-2.3554,-.6141,.3142;-1.7011,-1.3309,.4306;.8345,-1.2649,-1.7626;.4839,-1.7914,-1.0166;.1856,2.3973,-.6059;-.365,1.8666,-1.2232;.1456,3.3089,-.9194;-1.2241,.5074,-2.0213;-1.5861,.5593,-2.9143;-.4967,-.1626,-2.0525;2.3552,.614,-.314;1.7009,1.3308,-.4304;2.1186,.2196,.5484; 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 CONF4 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 40 508.4975288923 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) -0.0237145535 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965026 0.000000 0.989434 1.565419 0.000000 4.225955 5.082099 3.707816 0.000000 3.360989 4.246793 3.603745 3.678547 0.000000 2.728515 3.242055 1.752260 3.031916 4.289673 0.000000 2.990964 3.628665 2.131305 2.168531 4.137391 0.981714 0.000000 2.749937 3.441759 3.018325 3.132277 3.086513 3.894933 3.365893 0.000000 1.794785 2.461663 2.195632 3.466461 3.033914 3.396086 3.094250 0.982863 0.000000 3.034839 3.661963 2.164900 3.027404 3.891490 0.978037 1.539022 4.219280 3.760270 0.000000 3.306641 3.812124 3.707078 3.948786 3.840680 4.701236 4.175760 0.964826 1.559826 5.112092 0.000000 3.966914 4.721769 3.428782 0.977356 4.146640 2.817979 1.846715 2.823570 3.129510 3.127532 3.537298 0.000000 3.429856 4.191321 3.112751 1.538639 3.676840 3.043525 2.177102 1.861300 2.276630 3.401931 2.563544 0.977477 0.000000 3.878725 4.789436 4.087348 3.359976 0.981699 4.648955 4.289755 2.816468 3.081039 4.336291 3.511877 3.861572 3.353126 0.000000 3.380287 4.264615 3.638319 3.076379 1.539008 4.336315 3.891601 1.856847 2.243613 4.231711 2.539408 3.349419 2.660948 0.978037 0.000000 4.051876 4.805662 3.486694 3.487375 3.365882 2.816509 3.086614 4.959248 4.642319 1.856875 5.915684 4.046140 4.305018 3.895023 4.219399 0.000000 4.322964 5.177916 3.791509 2.807812 3.094519 3.081847 3.034872 4.643118 4.521892 2.244290 5.605805 3.532551 3.839820 3.396515 3.760933 0.982832 0.000000 4.937077 5.633375 4.342111 4.208996 4.175942 3.511657 3.840724 5.915783 5.604962 2.539181 6.874550 4.813116 5.173028 4.701658 5.112465 0.964823 1.559886 0.000000 4.833780 5.778781 4.435500 1.870635 2.990981 3.878575 3.360857 4.051841 4.322195 3.380131 4.937378 2.827033 3.101392 2.728656 3.034952 2.749965 1.795078 3.307351 0.000000 5.778841 6.729519 5.400212 2.547412 3.628922 4.789190 4.246514 4.805654 5.177204 4.264404 5.633805 3.520238 3.843772 3.242412 3.662205 3.441825 2.461684 3.812991 0.965024 0.000000 4.435791 5.400500 4.235845 2.213063 2.131491 4.087441 3.603844 3.486769 3.790868 3.638405 4.342513 3.043005 2.996885 1.752472 2.165089 3.018549 2.196104 3.707835 0.989412 1.565430 0.000000 2.826979 3.520390 3.042883 4.556993 1.846763 3.861430 4.146603 4.045934 3.531484 3.349288 4.812629 4.908343 4.559618 2.818018 3.127525 2.823578 3.129731 3.537134 3.966980 4.722068 3.429089 0.000000 3.101277 3.843774 2.996677 4.124073 2.177141 3.352946 3.676770 4.304833 3.838744 2.660775 5.172621 4.559637 4.404486 3.043606 3.401966 1.861301 2.276795 2.563387 3.429937 4.191607 3.113080 0.977475 0.000000 1.870592 2.547565 2.213001 4.398993 2.168668 3.359870 3.678558 3.487220 2.806874 3.076295 4.208410 4.557009 4.124064 3.032036 3.027482 3.132353 3.466980 3.948584 4.226048 5.082365 3.708180 0.977356 1.538617 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:-1.8199,1.5712,-.246;-2.469,2.2204,-.5437;-1.2326,1.387,-1.0207;.4504,-1.9166,-.9807;.1631,.1371,2.0577;-.0343,.8294,-2.1711;-.1631,-.1372,-2.0577;-2.1936,-1.0592,.4635;-2.2463,-.1059,.23;.7937,1.0084,-1.6822;-3.0947,-1.3418,.661;-.3645,-1.8923,-1.5197;-1.0711,-1.7177,-.8673;.0343,-.8295,2.1712;-.7937,-1.0084,1.6823;2.1936,1.0592,-.4634;2.2472,.1061,-.2296;3.0944,1.3427,-.6612;1.8199,-1.5713,.2459;2.469,-2.2206,.5432;1.2327,-1.3873,1.0207;.3644,1.8922,1.5197;1.071,1.7177,.8672;-.4505,1.9166,.9806; 0.9375636 0.8901859 0.8455298 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= 3.67D-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 -611.848188018144 -611.848188018 1 6.097347514784e+02 -2.463362885098e+03 7.332976203412e+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. PT66.800S Thu May 4 15:29:53 2023 -19.13024 -19.13024 -19.12916 -19.12915 -19.11476 -19.11475 -19.11403 -19.11403 -1.02969 -1.02239 -1.01677 -1.01005 -1.00858 -1.00190 -0.99555 -0.98931 -0.54969 -0.54719 -0.53374 -0.53140 -0.52338 -0.52133 -0.52085 -0.51928 -0.43928 -0.42441 -0.41511 -0.40522 -0.40000 -0.39441 -0.38629 -0.36918 -0.33142 -0.33097 -0.32586 -0.32451 -0.31994 -0.31800 -0.31379 -0.31326 0.00734 0.04264 0.05169 0.06558 0.07400 0.08940 0.10533 0.10849 0.10938 0.11532 0.13310 0.15174 0.15320 0.16071 0.16342 0.16769 0.16889 0.17362 0.17511 0.20373 0.21395 0.21671 0.22167 0.22275 0.23490 0.23911 0.24248 0.24393 0.25765 0.26043 0.26396 0.26828 0.27243 0.27802 0.27862 0.28011 0.28391 0.29910 0.30417 0.34837 0.35610 0.41511 0.44579 0.45463 0.45927 0.46860 0.50103 0.50251 0.52110 0.52629 0.53762 0.54622 0.55960 0.56883 0.56911 0.58748 0.59967 0.60214 0.62281 0.64558 0.64648 0.66514 0.66796 0.68321 0.92501 0.94529 0.94641 0.95640 0.96827 0.97663 0.99688 1.00665 1.00953 1.02254 1.03486 1.04114 1.04222 1.04654 1.06694 1.07328 1.08109 1.09259 1.10130 1.10989 1.11415 1.11703 1.13117 1.19970 1.21244 1.22475 1.26220 1.28198 1.28254 1.29208 1.29752 1.30653 1.32194 1.32848 1.36236 1.37963 1.40961 1.41655 1.42963 1.44115 1.45146 1.47600 1.48367 1.48591 1.53400 1.53602 1.55112 1.56448 1.57658 1.58674 1.59601 1.61056 1.63152 1.66905 1.67030 1.70917 1.71137 1.73048 1.76258 1.78040 1.80236 1.81340 1.84011 1.86654 2.04109 2.04582 2.04700 2.05197 2.19616 2.20357 2.26163 2.27203 2.32251 2.32459 2.33354 2.35838 2.36085 2.37303 2.43194 2.47236 2.53396 2.53437 2.55093 2.55427 2.65763 2.67530 2.67603 2.69740 2.72347 2.74678 2.77088 2.77372 2.81308 2.81802 2.83116 2.84484 3.05997 3.07145 3.08896 3.08897 3.10752 3.10808 3.12421 3.12935 3.14068 3.14831 3.15701 3.16046 3.16687 3.17586 3.19638 3.21769 3.29604 3.30338 3.32543 3.34904 3.35141 3.36646 3.37797 3.40206 3.67628 3.68751 3.70300 3.71661 3.71965 3.73238 3.75759 3.78863 3.90666 3.90824 3.92167 3.92891 3.93598 3.94747 3.96185 3.96393 5.00279 5.01531 5.03091 5.03765 5.04223 5.04440 5.04495 5.08057 5.34373 5.39181 5.42312 5.44342 5.44961 5.46904 5.50944 5.52998 5.64218 5.65092 5.66799 5.67197 5.70003 5.71132 5.75512 5.75687 49.91336 49.91873 49.92097 49.92608 49.93081 49.93494 49.93609 49.97857 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 -0.764346 0.353785 0.407751 0.367045 0.367846 -0.750906 0.367829 -0.750407 0.392063 0.371340 0.364380 -0.735122 0.376597 -0.750920 0.371326 -0.750268 0.391924 0.364397 -0.764245 0.353775 0.407666 -0.735123 0.376558 0.367055 -0.00000 0.0017 0.0015 -0.0011 0.0025 -22.1500 -57.2496 -79.9353 -5.9172 -2.9726 -9.6100 30.9616 -4.1380 -26.8236 -5.9172 -2.9726 -9.6100 0.0082 0.0041 -0.0074 0.0220 0.0116 -0.0057 0.0000 0.0058 -0.0079 -0.0019 -385.6952 -715.8256 -841.4397 12.9445 -32.2536 -77.8003 -92.7804 -12.8305 4.5717 -121.4001 -215.3750 -294.2496 -50.8499 -2.7366 -12.8134 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-252 LAMSABHI 04-May-2023 0 Wavefunction 8h2O-solo CONF4water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.848188 RMSD=9.947e-10 Dipole=0.0000753,0.0009854,0.0001094 Quadrupole=-15.9230548,10.35996,5.5630948,-1.7441502,13.3135185,-12.9466141 PG=C01 [X(H16O8)] 0 1.2237735381 -0.5073230038 2.0214591934 0 1.5853987805 -0.5591416364 2.914665386 0 0.4962889785 0.1625924617 2.0524153005 0 -2.118825501 -0.219607402 -0.548161455 0 1.4515882388 -0.6363189156 -1.3293177865 0 -0.8346221857 1.2649036686 1.7625886141 0 -1.4518385435 0.6363301712 1.329343968 0 -0.1856586573 -2.3972579635 0.6059023657 0 0.3651740142 -1.8659601523 1.222607507 0 -0.4840194892 1.7913714581 1.0166224114 0 -0.1451914187 -3.3085677828 0.9201714699 0 -2.3553740709 -0.614059655 0.3142054813 0 -1.7010946325 -1.3308794642 0.4306061165 0 0.834460479 -1.2649433032 -1.7625806207 0 0.4838684876 -1.7914322401 -1.0166236243 0 0.1855541361 2.397316711 -0.6058714081 0 -0.3650406956 1.8666105995 -1.2232482977 0 0.145563641 3.3089008849 -0.9193965648 0 -1.2240560631 0.5073814157 -2.0213043046 0 -1.5860662495 0.5592602744 -2.9143487991 0 -0.4967035941 -0.162632642 -2.0525298043 0 2.3551527847 0.6139890211 -0.3140170436 0 1.7008924911 1.3308314356 -0.4303695714 0 2.1186166995 0.2195542554 0.5483608863 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:1.2238,-.5073,2.0215;1.5854,-.5591,2.9147;.4963,.1626,2.0524;-2.1188,-.2196,-.5482;1.4516,-.6363,-1.3293;-.8346,1.2649,1.7626;-1.4518,.6363,1.3293;-.1857,-2.3973,.6059;.3652,-1.866,1.2226;-.484,1.7914,1.0166;-.1452,-3.3086,.9202;-2.3554,-.6141,.3142;-1.7011,-1.3309,.4306;.8345,-1.2649,-1.7626;.4839,-1.7914,-1.0166;.1856,2.3973,-.6059;-.365,1.8666,-1.2232;.1456,3.3089,-.9194;-1.2241,.5074,-2.0213;-1.5861,.5593,-2.9143;-.4967,-.1626,-2.0525;2.3552,.614,-.314;1.7009,1.3308,-.4304;2.1186,.2196,.5484; 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 CONF4 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 40 508.4975288923 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) -0.0237145535 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965026 0.000000 0.989434 1.565419 0.000000 4.225955 5.082099 3.707816 0.000000 3.360989 4.246793 3.603745 3.678547 0.000000 2.728515 3.242055 1.752260 3.031916 4.289673 0.000000 2.990964 3.628665 2.131305 2.168531 4.137391 0.981714 0.000000 2.749937 3.441759 3.018325 3.132277 3.086513 3.894933 3.365893 0.000000 1.794785 2.461663 2.195632 3.466461 3.033914 3.396086 3.094250 0.982863 0.000000 3.034839 3.661963 2.164900 3.027404 3.891490 0.978037 1.539022 4.219280 3.760270 0.000000 3.306641 3.812124 3.707078 3.948786 3.840680 4.701236 4.175760 0.964826 1.559826 5.112092 0.000000 3.966914 4.721769 3.428782 0.977356 4.146640 2.817979 1.846715 2.823570 3.129510 3.127532 3.537298 0.000000 3.429856 4.191321 3.112751 1.538639 3.676840 3.043525 2.177102 1.861300 2.276630 3.401931 2.563544 0.977477 0.000000 3.878725 4.789436 4.087348 3.359976 0.981699 4.648955 4.289755 2.816468 3.081039 4.336291 3.511877 3.861572 3.353126 0.000000 3.380287 4.264615 3.638319 3.076379 1.539008 4.336315 3.891601 1.856847 2.243613 4.231711 2.539408 3.349419 2.660948 0.978037 0.000000 4.051876 4.805662 3.486694 3.487375 3.365882 2.816509 3.086614 4.959248 4.642319 1.856875 5.915684 4.046140 4.305018 3.895023 4.219399 0.000000 4.322964 5.177916 3.791509 2.807812 3.094519 3.081847 3.034872 4.643118 4.521892 2.244290 5.605805 3.532551 3.839820 3.396515 3.760933 0.982832 0.000000 4.937077 5.633375 4.342111 4.208996 4.175942 3.511657 3.840724 5.915783 5.604962 2.539181 6.874550 4.813116 5.173028 4.701658 5.112465 0.964823 1.559886 0.000000 4.833780 5.778781 4.435500 1.870635 2.990981 3.878575 3.360857 4.051841 4.322195 3.380131 4.937378 2.827033 3.101392 2.728656 3.034952 2.749965 1.795078 3.307351 0.000000 5.778841 6.729519 5.400212 2.547412 3.628922 4.789190 4.246514 4.805654 5.177204 4.264404 5.633805 3.520238 3.843772 3.242412 3.662205 3.441825 2.461684 3.812991 0.965024 0.000000 4.435791 5.400500 4.235845 2.213063 2.131491 4.087441 3.603844 3.486769 3.790868 3.638405 4.342513 3.043005 2.996885 1.752472 2.165089 3.018549 2.196104 3.707835 0.989412 1.565430 0.000000 2.826979 3.520390 3.042883 4.556993 1.846763 3.861430 4.146603 4.045934 3.531484 3.349288 4.812629 4.908343 4.559618 2.818018 3.127525 2.823578 3.129731 3.537134 3.966980 4.722068 3.429089 0.000000 3.101277 3.843774 2.996677 4.124073 2.177141 3.352946 3.676770 4.304833 3.838744 2.660775 5.172621 4.559637 4.404486 3.043606 3.401966 1.861301 2.276795 2.563387 3.429937 4.191607 3.113080 0.977475 0.000000 1.870592 2.547565 2.213001 4.398993 2.168668 3.359870 3.678558 3.487220 2.806874 3.076295 4.208410 4.557009 4.124064 3.032036 3.027482 3.132353 3.466980 3.948584 4.226048 5.082365 3.708180 0.977356 1.538617 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:-1.8199,1.5712,-.246;-2.469,2.2204,-.5437;-1.2326,1.387,-1.0207;.4504,-1.9166,-.9807;.1631,.1371,2.0577;-.0343,.8294,-2.1711;-.1631,-.1372,-2.0577;-2.1936,-1.0592,.4635;-2.2463,-.1059,.23;.7937,1.0084,-1.6822;-3.0947,-1.3418,.661;-.3645,-1.8923,-1.5197;-1.0711,-1.7177,-.8673;.0343,-.8295,2.1712;-.7937,-1.0084,1.6823;2.1936,1.0592,-.4634;2.2472,.1061,-.2296;3.0944,1.3427,-.6612;1.8199,-1.5713,.2459;2.469,-2.2206,.5432;1.2327,-1.3873,1.0207;.3644,1.8922,1.5197;1.071,1.7177,.8672;-.4505,1.9166,.9806; 0.9375636 0.8901859 0.8455298 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= 3.67D-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 -611.848188018145 -611.848188018 1 6.097347514784e+02 -2.463362885098e+03 7.332976203412e+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 7.8566 157.81 0.0000 0.000 40 41 0.69231 -611.559461729 2 Singlet-A 7.8596 157.75 0.0586 0.000 36 41 0.10911 39 41 0.68413 3 Singlet-A 7.9595 155.77 0.0623 0.000 38 41 0.69073 4 Singlet-A 8.0076 154.83 0.0000 0.000 37 41 0.69091 5 Singlet-A 8.0961 153.14 0.1179 0.000 35 42 0.14913 36 41 0.66987 39 41 -0.11830 6 Singlet-A 8.1108 152.86 0.0000 0.000 35 41 0.67108 36 42 0.17058 7 Singlet-A 8.2486 150.31 0.0000 0.000 33 42 0.15857 34 41 0.67019 36 43 0.11001 8 Singlet-A 8.3181 149.05 0.2982 0.000 33 41 0.67310 34 42 0.15098 9 Singlet-A 8.9233 138.94 0.0035 0.000 40 42 0.69905 10 Singlet-A 8.9317 138.81 0.0000 0.000 39 42 0.69089 11 Singlet-A 9.0355 137.22 0.0000 0.000 32 41 -0.11727 38 42 0.67819 12 Singlet-A 9.0997 136.25 0.0314 0.000 37 42 0.67521 13 Singlet-A 9.1132 136.05 0.0000 0.000 33 43 0.11243 34 45 0.12888 35 41 -0.18369 36 42 0.60553 38 43 -0.10608 39 43 0.14954 14 Singlet-A 9.1333 135.75 0.0181 0.000 33 45 0.14123 34 43 0.15869 35 42 0.61528 36 41 -0.18084 15 Singlet-A 9.1478 135.53 0.0000 0.000 32 41 0.13640 33 42 0.12310 36 42 -0.15950 36 43 0.10250 39 43 0.61684 16 Singlet-A 9.1505 135.49 0.0094 0.000 40 43 0.67557 17 Singlet-A 9.2313 134.31 0.0655 0.000 33 41 -0.18307 34 42 0.51136 35 43 0.32369 36 45 0.21027 37 42 0.13396 18 Singlet-A 9.2432 134.14 0.0000 0.000 32 41 -0.22151 33 42 0.32579 34 41 -0.15951 35 45 0.16926 36 43 0.36759 38 43 -0.31997 39 43 -0.15871 19 Singlet-A 9.2620 133.86 0.0000 0.000 33 42 0.30768 34 41 -0.10165 35 45 0.10065 36 43 0.16439 38 43 0.56454 20 Singlet-A 9.3062 133.23 0.0619 0.000 37 43 0.62195 40 44 0.26188 PT2891.300S Thu May 4 15:35:56 2023 -19.13024 -19.13024 -19.12916 -19.12915 -19.11476 -19.11475 -19.11403 -19.11403 -1.02969 -1.02239 -1.01677 -1.01005 -1.00858 -1.00190 -0.99555 -0.98931 -0.54969 -0.54719 -0.53374 -0.53140 -0.52338 -0.52133 -0.52085 -0.51928 -0.43928 -0.42441 -0.41511 -0.40522 -0.40000 -0.39441 -0.38629 -0.36918 -0.33142 -0.33097 -0.32586 -0.32451 -0.31994 -0.31800 -0.31379 -0.31326 0.00734 0.04264 0.05169 0.06558 0.07400 0.08940 0.10533 0.10849 0.10938 0.11532 0.13310 0.15174 0.15320 0.16071 0.16342 0.16769 0.16889 0.17362 0.17511 0.20373 0.21395 0.21671 0.22167 0.22275 0.23490 0.23911 0.24248 0.24393 0.25765 0.26043 0.26396 0.26828 0.27243 0.27802 0.27862 0.28011 0.28391 0.29910 0.30417 0.34837 0.35610 0.41511 0.44579 0.45463 0.45927 0.46860 0.50103 0.50251 0.52110 0.52629 0.53762 0.54622 0.55960 0.56883 0.56911 0.58748 0.59967 0.60214 0.62281 0.64558 0.64648 0.66514 0.66796 0.68321 0.92501 0.94529 0.94641 0.95640 0.96827 0.97663 0.99688 1.00665 1.00953 1.02254 1.03486 1.04114 1.04222 1.04654 1.06694 1.07328 1.08109 1.09259 1.10130 1.10989 1.11415 1.11703 1.13117 1.19970 1.21244 1.22475 1.26220 1.28198 1.28254 1.29208 1.29752 1.30653 1.32194 1.32848 1.36236 1.37963 1.40961 1.41655 1.42963 1.44115 1.45146 1.47600 1.48367 1.48591 1.53400 1.53602 1.55112 1.56448 1.57658 1.58674 1.59601 1.61056 1.63152 1.66905 1.67030 1.70917 1.71137 1.73048 1.76258 1.78040 1.80236 1.81340 1.84011 1.86654 2.04109 2.04582 2.04700 2.05197 2.19616 2.20357 2.26163 2.27203 2.32251 2.32459 2.33354 2.35838 2.36085 2.37303 2.43194 2.47236 2.53396 2.53437 2.55093 2.55427 2.65763 2.67530 2.67603 2.69740 2.72347 2.74678 2.77088 2.77372 2.81308 2.81802 2.83116 2.84484 3.05997 3.07145 3.08896 3.08897 3.10752 3.10808 3.12421 3.12935 3.14068 3.14831 3.15701 3.16046 3.16687 3.17586 3.19638 3.21769 3.29604 3.30338 3.32543 3.34904 3.35141 3.36646 3.37797 3.40206 3.67628 3.68751 3.70300 3.71661 3.71965 3.73238 3.75759 3.78863 3.90666 3.90824 3.92167 3.92891 3.93598 3.94747 3.96185 3.96393 5.00279 5.01531 5.03091 5.03765 5.04223 5.04440 5.04495 5.08057 5.34373 5.39181 5.42312 5.44342 5.44961 5.46904 5.50944 5.52998 5.64218 5.65092 5.66799 5.67197 5.70003 5.71132 5.75512 5.75687 49.91336 49.91873 49.92097 49.92608 49.93081 49.93494 49.93609 49.97857 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 -0.764346 0.353785 0.407751 0.367045 0.367846 -0.750906 0.367829 -0.750407 0.392063 0.371340 0.364380 -0.735122 0.376597 -0.750920 0.371326 -0.750268 0.391924 0.364397 -0.764245 0.353775 0.407666 -0.735123 0.376558 0.367055 -0.00000 0.0017 0.0015 -0.0011 0.0025 -22.1500 -57.2496 -79.9353 -5.9172 -2.9726 -9.6100 30.9616 -4.1380 -26.8236 -5.9172 -2.9726 -9.6100 0.0082 0.0041 -0.0074 0.0220 0.0116 -0.0057 0.0000 0.0058 -0.0079 -0.0019 -385.6952 -715.8256 -841.4397 12.9445 -32.2536 -77.8003 -92.7804 -12.8305 4.5717 -121.4001 -215.3750 -294.2496 -50.8499 -2.7366 -12.8134 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-252 LAMSABHI 04-May-2023 0 Electronic spectrum 8h2O-solo CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.848188 RMSD=9.947e-10 PG=C01 [X(H16O8)] 0 1.2237735381 -0.5073230038 2.0214591934 0 1.5853987805 -0.5591416364 2.914665386 0 0.4962889785 0.1625924617 2.0524153005 0 -2.118825501 -0.219607402 -0.548161455 0 1.4515882388 -0.6363189156 -1.3293177865 0 -0.8346221857 1.2649036686 1.7625886141 0 -1.4518385435 0.6363301712 1.329343968 0 -0.1856586573 -2.3972579635 0.6059023657 0 0.3651740142 -1.8659601523 1.222607507 0 -0.4840194892 1.7913714581 1.0166224114 0 -0.1451914187 -3.3085677828 0.9201714699 0 -2.3553740709 -0.614059655 0.3142054813 0 -1.7010946325 -1.3308794642 0.4306061165 0 0.834460479 -1.2649433032 -1.7625806207 0 0.4838684876 -1.7914322401 -1.0166236243 0 0.1855541361 2.397316711 -0.6058714081 0 -0.3650406956 1.8666105995 -1.2232482977 0 0.145563641 3.3089008849 -0.9193965648 0 -1.2240560631 0.5073814157 -2.0213043046 0 -1.5860662495 0.5592602744 -2.9143487991 0 -0.4967035941 -0.162632642 -2.0525298043 0 2.3551527847 0.6139890211 -0.3140170436 0 1.7008924911 1.3308314356 -0.4303695714 0 2.1186166995 0.2195542554 0.5483608863 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:1.2238,-.5073,2.0215;1.5854,-.5591,2.9147;.4963,.1626,2.0524;-2.1188,-.2196,-.5482;1.4516,-.6363,-1.3293;-.8346,1.2649,1.7626;-1.4518,.6363,1.3293;-.1857,-2.3973,.6059;.3652,-1.866,1.2226;-.484,1.7914,1.0166;-.1452,-3.3086,.9202;-2.3554,-.6141,.3142;-1.7011,-1.3309,.4306;.8345,-1.2649,-1.7626;.4839,-1.7914,-1.0166;.1856,2.3973,-.6059;-.365,1.8666,-1.2232;.1456,3.3089,-.9194;-1.2241,.5074,-2.0213;-1.5861,.5593,-2.9143;-.4967,-.1626,-2.0525;2.3552,.614,-.314;1.7009,1.3308,-.4304;2.1186,.2196,.5484; 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 CONF4 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 40 508.4975288923 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) -0.0237145535 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965026 0.000000 0.989434 1.565419 0.000000 4.225955 5.082099 3.707816 0.000000 3.360989 4.246793 3.603745 3.678547 0.000000 2.728515 3.242055 1.752260 3.031916 4.289673 0.000000 2.990964 3.628665 2.131305 2.168531 4.137391 0.981714 0.000000 2.749937 3.441759 3.018325 3.132277 3.086513 3.894933 3.365893 0.000000 1.794785 2.461663 2.195632 3.466461 3.033914 3.396086 3.094250 0.982863 0.000000 3.034839 3.661963 2.164900 3.027404 3.891490 0.978037 1.539022 4.219280 3.760270 0.000000 3.306641 3.812124 3.707078 3.948786 3.840680 4.701236 4.175760 0.964826 1.559826 5.112092 0.000000 3.966914 4.721769 3.428782 0.977356 4.146640 2.817979 1.846715 2.823570 3.129510 3.127532 3.537298 0.000000 3.429856 4.191321 3.112751 1.538639 3.676840 3.043525 2.177102 1.861300 2.276630 3.401931 2.563544 0.977477 0.000000 3.878725 4.789436 4.087348 3.359976 0.981699 4.648955 4.289755 2.816468 3.081039 4.336291 3.511877 3.861572 3.353126 0.000000 3.380287 4.264615 3.638319 3.076379 1.539008 4.336315 3.891601 1.856847 2.243613 4.231711 2.539408 3.349419 2.660948 0.978037 0.000000 4.051876 4.805662 3.486694 3.487375 3.365882 2.816509 3.086614 4.959248 4.642319 1.856875 5.915684 4.046140 4.305018 3.895023 4.219399 0.000000 4.322964 5.177916 3.791509 2.807812 3.094519 3.081847 3.034872 4.643118 4.521892 2.244290 5.605805 3.532551 3.839820 3.396515 3.760933 0.982832 0.000000 4.937077 5.633375 4.342111 4.208996 4.175942 3.511657 3.840724 5.915783 5.604962 2.539181 6.874550 4.813116 5.173028 4.701658 5.112465 0.964823 1.559886 0.000000 4.833780 5.778781 4.435500 1.870635 2.990981 3.878575 3.360857 4.051841 4.322195 3.380131 4.937378 2.827033 3.101392 2.728656 3.034952 2.749965 1.795078 3.307351 0.000000 5.778841 6.729519 5.400212 2.547412 3.628922 4.789190 4.246514 4.805654 5.177204 4.264404 5.633805 3.520238 3.843772 3.242412 3.662205 3.441825 2.461684 3.812991 0.965024 0.000000 4.435791 5.400500 4.235845 2.213063 2.131491 4.087441 3.603844 3.486769 3.790868 3.638405 4.342513 3.043005 2.996885 1.752472 2.165089 3.018549 2.196104 3.707835 0.989412 1.565430 0.000000 2.826979 3.520390 3.042883 4.556993 1.846763 3.861430 4.146603 4.045934 3.531484 3.349288 4.812629 4.908343 4.559618 2.818018 3.127525 2.823578 3.129731 3.537134 3.966980 4.722068 3.429089 0.000000 3.101277 3.843774 2.996677 4.124073 2.177141 3.352946 3.676770 4.304833 3.838744 2.660775 5.172621 4.559637 4.404486 3.043606 3.401966 1.861301 2.276795 2.563387 3.429937 4.191607 3.113080 0.977475 0.000000 1.870592 2.547565 2.213001 4.398993 2.168668 3.359870 3.678558 3.487220 2.806874 3.076295 4.208410 4.557009 4.124064 3.032036 3.027482 3.132353 3.466980 3.948584 4.226048 5.082365 3.708180 0.977356 1.538617 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:-1.8199,1.5712,-.246;-2.469,2.2204,-.5437;-1.2326,1.387,-1.0207;.4504,-1.9166,-.9807;.1631,.1371,2.0577;-.0343,.8294,-2.1711;-.1631,-.1372,-2.0577;-2.1936,-1.0592,.4635;-2.2463,-.1059,.23;.7937,1.0084,-1.6822;-3.0947,-1.3418,.661;-.3645,-1.8923,-1.5197;-1.0711,-1.7177,-.8673;.0343,-.8295,2.1712;-.7937,-1.0084,1.6823;2.1936,1.0592,-.4634;2.2472,.1061,-.2296;3.0944,1.3427,-.6612;1.8199,-1.5713,.2459;2.469,-2.2206,.5432;1.2327,-1.3873,1.0207;.3644,1.8922,1.5197;1.071,1.7177,.8672;-.4505,1.9166,.9806; 0.9375636 0.8901859 0.8455298 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= 2.03D-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 -611.854461854872 -611.869614808696 -0.015152953824 -611.869681851477 -0.000067042782 -611.869693699861 -0.000011848384 -611.869699894258 -0.000006194398 -611.869699950811 -0.000000056553 -611.869699954448 -0.000000003637 -611.869699955053 -0.000000000605 -611.869699955 8 6.096804248797e+02 -2.463544047692e+03 7.335115975971e+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. PT958.700S Thu May 4 15:37:56 2023 -19.13001 -19.13000 -19.12877 -19.12876 -19.11455 -19.11454 -19.11398 -19.11398 -1.02871 -1.02150 -1.01580 -1.00912 -1.00746 -1.00080 -0.99440 -0.98819 -0.54865 -0.54614 -0.53262 -0.53028 -0.52232 -0.52028 -0.51975 -0.51815 -0.43934 -0.42457 -0.41499 -0.40545 -0.40030 -0.39441 -0.38644 -0.36941 -0.33168 -0.33122 -0.32604 -0.32469 -0.32010 -0.31819 -0.31403 -0.31351 0.00617 0.04039 0.05015 0.06449 0.07165 0.08757 0.10427 0.10785 0.10907 0.11444 0.13182 0.14869 0.15185 0.15854 0.16135 0.16592 0.16786 0.17114 0.17447 0.20259 0.20963 0.21377 0.21771 0.21893 0.23246 0.23603 0.23694 0.23984 0.25160 0.25841 0.26126 0.26607 0.26957 0.27286 0.27682 0.27796 0.28195 0.29619 0.30115 0.33485 0.34127 0.38326 0.40144 0.43235 0.43943 0.44777 0.47483 0.47641 0.47982 0.49201 0.50618 0.50983 0.51597 0.51983 0.52941 0.53212 0.54283 0.54866 0.56854 0.57242 0.58076 0.59588 0.60254 0.61808 0.63575 0.64345 0.65799 0.66803 0.66823 0.67409 0.68924 0.69197 0.69798 0.71013 0.71269 0.77266 0.78320 0.79633 0.81354 0.83698 0.84267 0.84731 0.85521 0.86422 0.86582 0.87596 0.87654 0.88568 0.90037 0.90365 0.91364 0.91854 0.91904 0.93780 0.94731 0.95244 0.95904 0.96808 0.97822 0.98236 0.98631 0.99533 1.00295 1.01095 1.01889 1.02488 1.03769 1.04038 1.05497 1.06858 1.08039 1.09036 1.09496 1.09722 1.11254 1.11905 1.12799 1.14847 1.15873 1.17894 1.18614 1.19436 1.20026 1.20275 1.23262 1.23866 1.24233 1.26146 1.26386 1.27793 1.29104 1.30223 1.30270 1.30717 1.34524 1.35023 1.36716 1.37967 1.40228 1.41622 1.41758 1.44588 1.45979 1.46417 1.46630 1.47873 1.49873 1.50378 1.52253 1.53059 1.53666 1.53706 1.56438 1.57432 1.57808 1.59109 1.68447 1.68654 1.69726 1.72485 1.72741 1.74475 1.75586 1.78977 1.81298 1.85059 1.91620 1.92864 1.97696 2.00566 2.05277 2.07066 2.12132 2.14957 2.16091 2.18611 2.22066 2.22338 2.24625 2.27859 2.28379 2.29467 2.31664 2.32625 2.71170 2.71702 2.72267 2.73288 2.73500 2.73993 2.76596 2.77102 2.81619 2.84645 2.85573 2.87723 2.95488 2.98854 3.00369 3.05540 3.08237 3.10169 3.15186 3.18360 3.19682 3.20042 3.20062 3.21431 3.21541 3.22555 3.25914 3.28739 3.29701 3.33397 3.33997 3.38085 3.38451 3.38868 3.40772 3.41707 3.43397 3.43504 3.44173 3.45026 3.45952 3.46985 3.47775 3.48270 3.48944 3.50728 3.51294 3.52203 3.52444 3.53465 3.54949 3.56133 3.57934 3.57950 3.60978 3.62248 3.80412 3.81490 3.84802 3.85517 3.94424 3.94625 3.96579 3.98943 4.03408 4.04271 4.08112 4.08418 4.09267 4.09539 4.11419 4.15945 4.16942 4.17060 4.19819 4.20702 4.21150 4.22317 4.22996 4.27186 4.32202 4.34762 4.35823 4.37501 4.38216 4.39056 4.41943 4.44133 4.63941 4.63950 4.64413 4.66236 4.73532 4.74317 4.77994 4.79037 4.84038 4.84290 4.86232 4.86328 4.88809 4.89425 4.90419 4.90490 5.02861 5.02904 5.04198 5.04726 5.13811 5.15757 5.18258 5.18716 5.19547 5.20710 5.21153 5.21869 5.23428 5.24672 5.25241 5.27626 5.28254 5.28380 5.28780 5.30868 5.31745 5.33216 5.35107 5.35408 5.36046 5.37569 5.38045 5.39910 5.40451 5.41160 5.41186 5.43027 5.44167 5.44528 5.46297 5.46371 5.51648 5.52995 5.53576 5.54554 5.56231 5.56448 5.59161 5.59647 5.61436 5.61736 5.62149 5.62245 5.63830 5.66364 5.68559 5.70919 5.73925 5.76006 5.76139 5.77707 5.79028 5.79533 5.82601 5.85767 5.87466 5.89504 5.91572 5.93166 6.94369 6.95236 6.97117 6.98036 7.00193 7.00302 7.00699 7.02933 7.03147 7.05095 7.06310 7.08587 7.08874 7.11767 7.12325 7.19318 14.36069 14.36604 14.36865 14.36868 14.37368 14.38140 14.38398 14.39385 14.39393 14.39769 14.40275 14.40736 14.43290 14.43646 14.44781 14.45492 14.47339 14.47844 14.48753 14.48941 14.49527 14.49828 14.51868 14.52083 14.66250 14.67477 14.68290 14.68302 14.69749 14.70415 14.71007 14.71474 15.05376 15.05995 15.06661 15.07117 15.08384 15.08395 15.09100 15.09385 50.02313 50.02537 50.03464 50.04653 50.06910 50.08357 50.08886 50.09757 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 -0.758083 0.312584 0.462984 0.387709 0.407689 -0.819319 0.407697 -0.722329 0.420933 0.388751 0.323557 -0.797209 0.392737 -0.819227 0.388693 -0.722132 0.420690 0.323574 -0.757892 0.312576 0.462793 -0.797192 0.392743 0.387675 -0.00000 0.0017 0.0014 -0.0010 0.0024 -22.4715 -56.5004 -78.3826 -5.7384 -2.8523 -9.2823 29.9800 -4.0489 -25.9311 -5.7384 -2.8523 -9.2823 0.0074 0.0038 -0.0072 0.0212 0.0112 -0.0057 0.0001 0.0055 -0.0077 -0.0019 -389.6394 -711.7661 -825.5739 12.9217 -32.5613 -76.1450 -89.0788 -10.3333 4.7945 -119.9988 -215.3264 -287.5317 -50.1506 -2.6305 -12.0157 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-252 LAMSABHI 04-May-2023 0 Single Point 8h2O-solo CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8697 RMSD=6.586e-09 Dipole=0.0000585,0.0009534,0.0001027 Quadrupole=-15.4064601,10.0048424,5.4016176,-1.7005046,12.8620023,-12.5485899 PG=C01 [X(H16O8)] 0 1.2237735381 -0.5073230038 2.0214591934 0 1.5853987805 -0.5591416364 2.914665386 0 0.4962889785 0.1625924617 2.0524153005 0 -2.118825501 -0.219607402 -0.548161455 0 1.4515882388 -0.6363189156 -1.3293177865 0 -0.8346221857 1.2649036686 1.7625886141 0 -1.4518385435 0.6363301712 1.329343968 0 -0.1856586573 -2.3972579635 0.6059023657 0 0.3651740142 -1.8659601523 1.222607507 0 -0.4840194892 1.7913714581 1.0166224114 0 -0.1451914187 -3.3085677828 0.9201714699 0 -2.3553740709 -0.614059655 0.3142054813 0 -1.7010946325 -1.3308794642 0.4306061165 0 0.834460479 -1.2649433032 -1.7625806207 0 0.4838684876 -1.7914322401 -1.0166236243 0 0.1855541361 2.397316711 -0.6058714081 0 -0.3650406956 1.8666105995 -1.2232482977 0 0.145563641 3.3089008849 -0.9193965648 0 -1.2240560631 0.5073814157 -2.0213043046 0 -1.5860662495 0.5592602744 -2.9143487991 0 -0.4967035941 -0.162632642 -2.0525298043 0 2.3551527847 0.6139890211 -0.3140170436 0 1.7008924911 1.3308314356 -0.4303695714 0 2.1186166995 0.2195542554 0.5483608863