Gaussian 16 GINC-CIBELES2-198 LAMSABHI Optimization 8h2O-solo CONF1 gas 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 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:1.3189,1.521,-1.3029;1.3767,1.5913,-.3099;1.8968,2.1941,-1.6656;-1.3721,-1.5915,-.3304;-1.5704,.3517,-1.5185;1.2928,1.5046,1.3265;.3409,1.581,1.5103;-1.3112,-1.5055,1.3067;-1.5233,-.5745,1.4923;1.5019,.5736,1.5153;-.3621,-1.5816,1.5042;-1.2998,-1.5206,-1.3225;-1.8713,-2.1944,-1.694;-1.4955,1.3022,-1.3275;-.5633,1.5129,-1.5085;-1.5304,1.3088,1.3016;-2.2068,1.8832,1.6637;-1.5939,1.3738,.3085;1.5149,-1.3019,-1.3055;1.5924,-.3514,-1.4955;.5853,-1.5126,-1.4994;1.5117,-1.3098,1.3239;2.1826,-1.8842,1.6961;1.5897,-1.3748,.3319; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5083808/Gau-16662.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5083808/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-solo/gas/CONF1/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 CONF1 gas 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 2 4 4 5 5 6 6 7 8 8 9 10 11 12 12 14 14 16 16 19 19 19 22 22 2 3 15 20 6 8 12 12 14 7 10 16 9 11 16 22 22 13 21 15 18 17 18 20 21 24 23 24 0.9972 0.9584 1.8935 1.902 1.6408 1.6405 0.9972 1.9019 0.9724 0.9724 0.9727 1.9025 0.9727 0.9724 1.893 1.8931 1.902 0.9584 1.8934 0.9727 1.6406 0.9584 0.9972 0.9724 0.9727 1.6408 0.9584 0.9972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 A44 2 2 2 3 3 15 12 2 2 7 6 4 4 9 8 6 8 4 4 4 5 5 13 5 5 15 1 7 7 7 9 9 17 20 20 21 1 12 10 10 10 11 11 23 1 1 1 1 1 1 5 6 6 6 7 8 8 8 9 10 11 12 12 12 12 12 12 14 14 14 15 16 16 16 16 16 16 19 19 19 20 21 22 22 22 22 22 22 3 15 20 15 20 20 14 7 10 10 16 9 11 11 16 22 22 5 13 21 13 21 21 15 18 18 14 9 17 18 17 18 18 21 24 24 19 19 11 23 24 23 24 24 106.995 99.5604 99.3234 124.1424 124.4973 97.34 158.6084 103.5583 103.4821 104.4163 158.5623 103.4473 103.5848 104.4173 159.0346 159.0184 158.6085 99.334 106.9986 99.5229 124.5627 97.3456 124.0862 104.4164 103.5257 103.5075 158.9701 97.3326 124.5398 99.3567 124.1115 99.5229 106.9923 104.4122 103.5771 103.4616 158.5919 159.0412 97.3267 124.1019 99.546 124.5527 99.3233 107.0026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A45 A46 A47 A48 A49 A50 A51 A52 1 8 14 19 1 8 14 19 2 4 18 24 2 4 18 24 6 12 16 22 6 12 16 22 4 1 2 2 4 1 2 2 -1 -1 -1 -1 -2 -2 -2 -2 170.5488 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.5233 173.3714 173.2031 180.111 179.8526 186.8803 173.2453 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 3 3 15 15 20 20 2 3 20 2 3 15 9 9 9 11 11 11 14 14 14 12 12 2 10 2 7 6 6 6 4 11 4 9 8 8 8 6 6 6 8 8 8 4 5 13 5 18 5 5 5 15 15 15 21 24 20 24 20 20 20 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 5 5 5 5 5 6 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 19 6 6 6 6 6 6 15 15 15 20 20 20 12 12 12 12 12 12 12 12 12 14 14 7 7 10 10 16 16 16 9 9 11 11 16 16 16 22 22 22 22 22 22 21 21 21 15 15 16 16 16 16 16 16 20 20 21 21 22 22 22 22 22 22 7 10 7 10 7 10 14 14 14 19 19 19 5 13 21 5 13 21 4 13 21 15 18 16 16 22 22 9 17 18 16 16 22 22 7 17 18 11 23 24 10 23 24 19 19 19 1 1 7 9 17 7 9 17 1 1 12 12 10 11 23 10 11 23 125.8956 -126.6492 -4.9475 102.5077 -102.915 4.5402 -40.4036 -158.5903 60.3941 41.0135 159.1923 -59.9888 4.5582 -126.7251 102.5261 -102.8923 125.8244 -4.9245 41.0806 159.3098 -59.8861 67.3993 -40.6529 40.6094 -67.4265 -40.1362 67.9558 59.9465 -159.249 -41.0214 -40.2332 67.8759 40.5991 -67.4086 -60.3067 158.6514 40.5176 -60.3449 158.6097 40.4478 59.9558 -159.2488 -41.0293 -40.5604 60.2431 -158.6886 -67.9671 40.0985 102.9079 4.9482 -125.8381 -4.5455 -102.5053 126.7084 67.4144 -40.6045 -67.8342 40.2698 4.939 102.8884 -125.8495 -102.5073 -4.5579 126.7042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 416 280 512.8866050736 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= 3.37D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Berny optimization. local minimum Step number 10 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00675 0.00684 0.00723 0.00724 0.01048 0.01048 0.01063 0.01408 0.01886 0.02690 0.03354 0.03668 0.03703 0.04105 0.04126 0.04317 0.04822 0.05059 0.05102 0.05148 0.05217 0.05253 0.05296 0.05346 0.05385 0.05609 0.05941 0.05948 0.06209 0.06528 0.06559 0.06651 0.07286 0.07297 0.07485 0.08662 0.08663 0.08763 0.09723 0.10275 0.10280 0.13153 0.13154 0.13464 0.14042 0.15294 0.15763 0.15763 0.20860 0.41046 0.41048 0.41444 0.46000 0.46008 0.48705 0.49143 0.49146 0.50214 0.50245 0.52365 0.54119 0.55813 0.55814 0.55814 0.64952 -6.42180221e-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 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 1.88340 1.81720 3.58181 3.58281 3.17316 3.17313 1.88342 3.58280 1.84207 1.84208 1.84211 3.58256 1.84210 1.84207 3.58168 3.58139 3.58281 1.81721 3.58166 1.84209 3.17297 1.81721 1.88344 1.84207 1.84210 3.17299 1.81721 1.88344 1.87591 1.72949 1.72973 2.20272 2.20478 1.62306 2.77713 1.85899 1.85853 1.83219 2.77713 1.85837 1.85878 1.83219 2.77935 2.77939 2.77714 1.72966 1.87579 1.72942 2.20498 1.62313 2.20264 1.83220 1.85887 1.85845 2.77930 1.62310 2.20499 1.72966 2.20262 1.72943 1.87583 1.83219 1.85881 1.85839 2.77728 2.77930 1.62306 2.20263 1.72945 2.20497 1.72970 1.87583 2.91847 2.91888 2.98482 2.98483 3.14157 3.14162 3.30463 2.97852 2.18309 -2.18850 -0.14350 1.76810 -1.77076 0.14084 -0.61745 -2.70515 1.12303 0.62193 2.71109 -1.11832 0.14077 -2.18869 1.76812 -1.77074 2.18297 -0.14339 0.62190 2.71096 -1.11829 1.28746 -0.67916 0.67945 -1.28731 -0.67418 1.29291 1.11819 -2.71112 -0.62200 -0.67421 1.29257 0.67923 -1.28726 -1.12308 2.70480 0.61733 -1.12339 2.70456 0.61706 1.11817 -2.71119 -0.62204 -0.61743 1.12298 -2.70485 -1.29263 0.67429 1.77072 0.14340 -2.18297 -0.14086 -1.76818 2.18864 1.28746 -0.67907 -1.29244 0.67438 0.14343 1.77072 -2.18295 -1.76809 -0.14081 2.18870 -0.00005 -0.00004 -0.00004 -0.00003 0.00001 0.00001 -0.00006 -0.00003 -0.00002 -0.00002 0.00000 -0.00003 0.00000 -0.00002 -0.00004 -0.00003 -0.00003 -0.00004 -0.00004 0.00000 0.00001 -0.00004 -0.00006 -0.00002 0.00000 0.00001 -0.00004 -0.00006 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00003 -0.00003 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00000 -0.00001 0.00027 0.00000 -0.00094 -0.00072 -0.00185 -0.00197 0.00031 -0.00077 0.00007 0.00006 0.00006 -0.00076 0.00006 0.00007 -0.00096 -0.00100 -0.00075 0.00001 -0.00097 0.00006 -0.00197 0.00001 0.00031 0.00006 0.00006 -0.00196 0.00001 0.00031 0.00036 0.00046 0.00028 -0.00028 -0.00033 -0.00020 -0.00012 0.00014 0.00017 0.00008 -0.00012 0.00011 0.00008 0.00007 -0.00026 -0.00026 -0.00012 0.00022 0.00027 0.00038 -0.00026 -0.00018 -0.00019 0.00007 0.00008 0.00010 -0.00025 -0.00018 -0.00024 0.00016 -0.00018 0.00038 0.00027 0.00007 0.00008 0.00011 -0.00012 -0.00026 -0.00018 -0.00018 0.00033 -0.00024 0.00021 0.00027 -0.00048 -0.00025 -0.00005 -0.00019 0.00010 -0.00010 0.00025 -0.00010 0.00007 0.00019 -0.00007 0.00004 0.00010 0.00021 0.00026 -0.00049 0.00055 -0.00039 0.00017 -0.00084 0.00020 0.00019 0.00005 0.00010 0.00010 -0.00005 -0.00048 -0.00007 -0.00085 0.00059 0.00041 -0.00030 -0.00058 -0.00002 0.00024 0.00084 0.00010 0.00047 0.00008 0.00025 -0.00039 -0.00058 -0.00052 0.00026 -0.00036 -0.00052 0.00026 -0.00031 0.00083 0.00009 0.00051 0.00033 0.00055 -0.00027 -0.00027 -0.00011 -0.00011 0.00005 -0.00011 -0.00021 -0.00005 -0.00020 0.00059 0.00040 -0.00028 -0.00011 0.00005 -0.00010 -0.00008 -0.00004 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0.00009 0.00006 0.00003 0.00014 0.00010 0.00012 0.00006 0.00007 -0.00007 0.00000 -0.00013 -0.00012 -0.00006 0.00005 -0.00007 -0.00007 0.00004 -0.00008 -0.00008 0.00021 0.00011 -0.00011 -0.00006 -0.00009 0.00003 -0.00011 -0.00010 0.00002 -0.00012 0.00009 -0.00004 -0.00156 -0.00129 -0.00112 -0.00118 0.00011 -0.00129 0.00003 0.00003 0.00007 -0.00120 0.00007 0.00003 -0.00153 -0.00147 -0.00128 -0.00004 -0.00153 0.00007 -0.00113 -0.00004 0.00010 0.00003 0.00007 -0.00113 -0.00004 0.00010 0.00034 0.00041 0.00028 -0.00027 -0.00041 -0.00007 -0.00023 0.00009 0.00020 0.00003 -0.00024 0.00022 0.00013 0.00004 -0.00043 -0.00044 -0.00023 0.00027 0.00032 0.00039 -0.00040 -0.00008 -0.00024 0.00002 0.00012 0.00019 -0.00043 -0.00007 -0.00038 0.00023 -0.00022 0.00039 0.00030 0.00003 0.00010 0.00021 -0.00025 -0.00043 -0.00006 -0.00022 0.00035 -0.00038 0.00026 0.00030 -0.00020 -0.00022 -0.00006 -0.00011 0.00002 -0.00004 0.00017 -0.00012 0.00017 0.00027 0.00003 0.00013 0.00006 0.00016 0.00027 -0.00042 0.00058 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1.62300 2.20241 1.72980 2.20459 1.72996 1.87613 2.91827 2.91866 2.98476 2.98472 3.14160 3.14158 3.30480 2.97839 2.18326 -2.18823 -0.14347 1.76823 -1.77070 0.14100 -0.61718 -2.70557 1.12361 0.62140 2.71104 -1.11928 0.14096 -2.18840 1.76826 -1.77068 2.18315 -0.14337 0.62136 2.71087 -1.11924 1.28825 -0.67864 0.67894 -1.28810 -0.67405 1.29324 1.11912 -2.71099 -0.62147 -0.67408 1.29295 0.67873 -1.28807 -1.12363 2.70515 0.61703 -1.12388 2.70496 0.61685 1.11912 -2.71103 -0.62146 -0.61717 1.12354 -2.70525 -1.29302 0.67411 1.77066 0.14338 -2.18315 -0.14102 -1.76830 2.18836 1.28826 -0.67856 -1.29283 0.67421 0.14339 1.77064 -2.18315 -1.76824 -0.14099 2.18840 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000017 0.001023 0.000500 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.139372e-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 2 4 4 5 5 6 6 7 8 8 9 10 11 12 12 14 14 16 16 19 19 19 22 22 2 3 15 20 6 8 12 12 14 7 10 16 9 11 16 22 22 13 21 15 18 17 18 20 21 24 23 24 0.9967 0.9616 1.8954 1.8959 1.6792 1.6791 0.9967 1.8959 0.9748 0.9748 0.9748 1.8958 0.9748 0.9748 1.8953 1.8952 1.8959 0.9616 1.8953 0.9748 1.6791 0.9616 0.9967 0.9748 0.9748 1.6791 0.9616 0.9967 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 2 2 2 3 3 15 12 2 2 7 6 4 4 9 8 6 8 4 4 4 5 5 13 5 5 15 1 7 7 7 9 9 17 20 20 21 1 12 10 10 10 11 11 23 1 1 1 1 1 1 5 6 6 6 7 8 8 8 9 10 11 12 12 12 12 12 12 14 14 14 15 16 16 16 16 16 16 19 19 19 20 21 22 22 22 22 22 22 3 15 20 15 20 20 14 7 10 10 16 9 11 11 16 22 22 5 13 21 13 21 21 15 18 18 14 9 17 18 17 18 18 21 24 24 19 19 11 23 24 23 24 24 107.4816 99.0925 99.1062 126.2065 126.3243 92.9943 159.1176 106.512 106.4861 104.9769 159.118 106.4766 106.5003 104.9765 159.2448 159.2471 159.1186 99.1022 107.475 99.0883 126.3363 92.9987 126.2019 104.9771 106.5052 106.4814 159.242 92.9968 126.3366 99.102 126.2007 99.0891 107.4773 104.9767 106.5018 106.4781 159.1264 159.2422 92.9947 126.2015 99.0901 126.3354 99.1044 107.4774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A45 A46 A47 A48 A49 A50 A51 1 8 14 19 1 8 14 2 4 18 24 2 4 18 6 12 16 22 6 12 16 4 1 2 2 4 1 2 -1 -1 -1 -1 -2 -2 -2 167.216 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.2394 171.0176 171.0179 179.9989 180.0017 189.3415 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 3 3 15 15 20 20 2 3 20 2 3 15 9 9 9 11 11 11 14 14 14 12 12 2 10 2 7 6 6 6 4 11 4 9 8 8 8 6 6 6 8 8 8 4 5 13 5 18 5 5 5 15 15 15 21 24 20 24 20 20 20 21 21 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 5 5 5 5 5 6 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 6 6 6 6 6 6 15 15 15 20 20 20 12 12 12 12 12 12 12 12 12 14 14 7 7 10 10 16 16 16 9 9 11 11 16 16 16 22 22 22 22 22 22 21 21 21 15 15 16 16 16 16 16 16 20 20 21 21 22 22 22 22 22 7 10 7 10 7 10 14 14 14 19 19 19 5 13 21 5 13 21 4 13 21 15 18 16 16 22 22 9 17 18 16 16 22 22 7 17 18 11 23 24 10 23 24 19 19 19 1 1 7 9 17 7 9 17 1 1 12 12 10 11 23 10 11 125.0819 -125.3917 -8.2218 101.3046 -101.4569 8.0695 -35.3773 -154.9936 64.3448 35.634 155.334 -64.0753 8.0657 -125.403 101.306 -101.4561 125.0751 -8.2159 35.6321 155.3264 -64.0734 73.7662 -38.913 38.9297 -73.7575 -38.6276 74.078 64.0678 -155.3357 -35.638 -38.6296 74.0588 38.917 -73.7547 -64.3479 154.9738 35.3701 -64.3653 154.96 35.3548 64.0665 -155.3395 -35.6402 -35.3761 64.3423 -154.9765 -74.0624 38.6337 101.4548 8.2165 -125.0749 -8.0707 -101.309 125.3996 73.7663 -38.9077 -74.0516 38.6392 8.2182 101.4546 -125.074 -101.3043 -8.0679 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0238470868 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 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4.102222 5.423789 3.523172 3.928605 3.535741 3.935782 2.556773 2.569802 4.622861 5.293612 5.729229 5.417570 4.912936 5.784527 5.177045 3.129606 3.589431 3.591685 0.958424 0.000000 3.336330 3.042211 4.101333 3.042669 4.048534 3.060805 3.418284 3.063037 3.417240 2.281357 2.286169 3.332756 4.093174 4.408911 4.044925 4.228058 5.176966 4.205986 1.640760 2.094452 2.093156 0.997234 1.572264 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 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0.0032 -0.0084 0.0009 1.4932 1.4861 -2.9793 0.0032 -0.0084 0.0009 0.1678 0.0024 0.0022 -0.0278 -0.1201 31.6372 -0.1049 0.1007 -31.6336 -34.8404 -640.9445 -640.8565 -612.7692 -20.2134 -0.0442 20.2452 0.0050 -0.0622 0.0030 -212.0533 -204.3321 -204.3145 -0.0021 -0.0245 0.0023 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:1.3587,1.5639,-1.3285;1.4099,1.6317,-.3354;1.9398,2.2371,-1.6943;-1.4043,-1.6317,-.3565;-1.5356,.3126,-1.5346;1.2522,1.4627,1.3277;.3015,1.5466,1.5258;-1.2714,-1.4636,1.3089;-1.4937,-.5364,1.5118;1.4716,.5355,1.5336;-.3236,-1.5475,1.5209;-1.3385,-1.5638,-1.3487;-1.9142,-2.2371,-1.723;-1.4533,1.2619,-1.3288;-.5246,1.4828,-1.5264;-1.5734,1.3482,1.3274;-2.2494,1.9266,1.6925;-1.6339,1.4068,.3342;1.473,-1.2619,-1.3077;1.5584,-.3126,-1.5119;.5474,-1.4828,-1.5189;1.5541,-1.349,1.3499;2.2247,-1.9273,1.7248;1.6292,-1.4073,.3578; 0.000000 0.996653 0.000000 0.961623 1.579191 0.000000 4.334829 4.309284 5.285863 0.000000 3.159924 3.442965 3.975885 2.277228 0.000000 2.660268 1.679164 3.194561 4.412421 4.157859 0.000000 3.043847 2.167999 3.678349 4.068764 3.776755 0.974784 0.000000 4.799833 4.412888 5.746797 1.679149 3.363066 3.864204 3.403257 0.000000 4.540343 4.067446 5.455337 2.167548 3.162759 3.401598 2.749931 0.974800 0.000000 3.043364 2.167684 3.678894 4.066982 4.301997 0.974804 1.546473 3.401569 3.153225 0.000000 4.541975 4.069147 5.457409 2.167836 3.776890 3.403217 3.156613 0.974782 1.546464 2.749870 0.000000 4.130135 4.334948 5.031283 0.996665 1.895935 4.799512 4.541740 2.660322 3.043344 4.540031 3.043795 0.000000 5.031359 5.286014 5.905248 1.579136 2.584540 5.746437 5.457133 3.194344 3.678682 5.454936 3.678050 0.961625 0.000000 2.828112 3.053075 3.549318 3.052993 0.974781 3.796990 3.362887 3.797171 3.362184 4.156430 4.158018 2.828113 3.551131 0.000000 1.895414 2.276613 2.582752 3.441371 1.546465 3.362090 3.162676 4.156654 3.774523 3.774407 4.302211 3.158522 3.975839 0.974794 0.000000 3.961965 3.427190 4.718420 3.427003 3.043780 2.827991 1.895808 2.828060 1.895345 3.158381 3.159864 3.961886 4.719657 2.660241 3.043327 0.000000 4.719745 4.194068 5.395978 4.192160 3.678074 3.551021 2.584421 3.549193 2.582629 3.975707 3.975820 4.718186 5.395711 3.194314 3.678693 0.961624 0.000000 3.427087 3.124744 4.192376 3.124560 2.167820 3.052884 2.277117 3.052981 2.276514 3.441237 3.442823 3.427008 4.193902 1.679064 2.167528 0.996676 1.579167 0.000000 2.828155 3.053134 3.551032 3.052941 3.403336 3.797025 4.157976 3.797206 4.156604 3.362070 3.363050 2.828040 3.549195 3.864328 3.401767 4.799683 5.746616 4.412602 0.000000 1.895943 2.277286 2.584427 3.442750 3.156625 3.362866 3.776788 4.158028 4.302126 3.162608 3.776860 3.159814 3.975799 3.403291 2.750024 4.541792 5.457200 4.068829 0.974780 0.000000 3.158587 3.441541 3.975772 2.276489 2.750060 4.156453 4.302108 3.362250 3.774515 3.774341 3.162766 1.895335 2.582633 3.401765 3.153456 4.540245 5.455165 4.067215 0.974799 1.546464 0.000000 3.961914 3.427145 4.719710 3.426975 4.541811 2.827920 3.159812 2.828123 3.158489 1.895190 1.895941 3.961849 4.718135 4.799626 4.540215 4.130029 5.031242 4.334721 2.660247 3.043721 3.043291 0.000000 4.718186 4.192247 5.395716 4.193908 5.457233 3.549052 3.975759 3.551136 3.975797 2.582490 2.584536 4.719667 5.395712 5.746564 5.455133 5.031230 5.905193 5.285779 3.194331 3.678027 3.678684 0.961624 0.000000 3.427062 3.124731 4.193923 3.124541 4.068866 3.052852 3.442793 3.053056 3.441380 2.276389 2.277271 3.426978 4.192124 4.412577 4.067212 4.334757 5.285820 4.309073 1.679072 2.167784 2.167498 0.996676 1.579168 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:1.5381,1.3788,-1.338;1.6045,1.4385,-.3453;2.198,1.9724,-1.7079;-1.6041,-1.4382,-.3467;-1.4939,.5081,-1.5238;1.4381,1.2895,1.3189;.5073,1.4941,1.5237;-1.4391,-1.29,1.3177;-1.5397,-.3422,1.5222;1.5385,.3417,1.5232;-.5084,-1.4946,1.523;-1.5371,-1.3783,-1.3393;-2.1967,-1.9721,-1.7096;-1.2894,1.4388,-1.3185;-.3415,1.5394,-1.5226;-1.3789,1.5373,1.3384;-1.9728,2.197,1.7084;-1.4384,1.6041,.3458;1.2902,-1.4384,-1.3181;1.4948,-.5076,-1.5229;.3425,-1.539,-1.5228;1.3781,-1.5377,1.3388;1.9718,-2.1974,1.709;1.4382,-1.6042,.3462; 0.9195462 0.9195434 0.8630079 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= 3.62D-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 5.42285958e-04 -4.49741468e-04 7.46284371e-05 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 -0.002149798 -0.002656338 -0.001363197 0.001146186 0.001443631 0.001117138 0.002046778 0.002337877 -0.001648492 -0.001149782 -0.001455819 0.001097514 -0.000037394 -0.002735709 -0.001667451 0.000943543 0.001128288 -0.000989306 -0.002760047 0.000050792 0.001617499 -0.000945782 -0.001114973 -0.001002189 -0.000447724 0.002660106 0.001654337 0.000428602 -0.002663467 0.001635483 0.002731369 -0.000055116 0.001667365 0.002173196 0.002651975 -0.001329896 -0.002022653 -0.002329374 -0.001680017 -0.001151703 0.000913134 0.000980984 0.002683811 0.000444654 -0.001597642 0.002633585 -0.002172608 0.001369412 -0.002345651 0.002032341 0.001651571 -0.001410214 0.001186461 -0.001119917 0.001110030 -0.000948352 0.001008918 0.000063903 0.002743228 -0.001636877 -0.002652994 -0.000438803 -0.001669895 -0.002664264 0.002162011 0.001317187 0.002320759 -0.002037642 0.001677544 0.001456243 -0.001146298 -0.001090074 0.002760047 0.001730199 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -611.815203722236 -611.815204610379 -0.000000888142 -611.815204590119 0.000000020259 -611.815204645593 -0.000000055474 -611.815204646597 -0.000000001005 -611.815204646721 -0.000000000124 -611.815204646719 0.000000000002 -611.815204647 7 6.098311550284e+02 -2.468379560170e+03 7.361347581439e+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) PT3200.300S Thu May 4 15:14:33 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 -0.783714 0.418526 0.305761 0.418651 0.337727 -0.617142 0.337627 -0.617471 0.339054 0.338998 0.337887 -0.783920 0.305759 -0.617220 0.338989 -0.783865 0.305741 0.418600 -0.617329 0.337780 0.338986 -0.783825 0.305810 0.418588 -0.00000 -19.13957 -19.13957 -19.13956 -19.13956 -19.11978 -19.11978 -19.11977 -19.11975 -1.03870 -1.02951 -1.02951 -1.02588 -1.00987 -1.00587 -1.00586 -0.99796 -0.55869 -0.55868 -0.55568 -0.55348 -0.53409 -0.52854 -0.52853 -0.52786 -0.45899 -0.42700 -0.42176 -0.42175 -0.39306 -0.39035 -0.39035 -0.36163 -0.33972 -0.33972 -0.33758 -0.33576 -0.32421 -0.31747 -0.31746 -0.31725 -0.00554 0.02922 0.02922 0.03102 0.08114 0.08845 0.08846 0.08960 0.10425 0.10709 0.13987 0.13987 0.14592 0.15194 0.15194 0.15294 0.16464 0.18295 0.18296 0.18302 0.20030 0.21247 0.22891 0.22892 0.22930 0.23534 0.24057 0.24058 0.24447 0.25188 0.25189 0.26287 0.26835 0.27863 0.27864 0.29038 0.29126 0.29127 0.29395 0.29395 0.30294 0.40673 0.40675 0.43777 0.45700 0.45701 0.46672 0.49924 0.51433 0.51996 0.52979 0.54706 0.54706 0.56264 0.56509 0.56598 0.56599 0.61683 0.61684 0.62030 0.64041 0.65627 0.65627 0.67485 0.90874 0.93113 0.93113 0.94255 0.96007 0.96008 0.97735 0.98540 0.99711 0.99712 1.01277 1.02996 1.04195 1.04407 1.04409 1.05375 1.05863 1.05864 1.08618 1.08620 1.09504 1.09811 1.10402 1.18424 1.22557 1.24546 1.25847 1.25849 1.28032 1.28033 1.28836 1.32658 1.35230 1.35322 1.36226 1.36226 1.37760 1.42476 1.44772 1.44776 1.47309 1.47563 1.49019 1.49019 1.51113 1.51114 1.51801 1.52624 1.59068 1.59069 1.61354 1.62296 1.63722 1.69893 1.69894 1.72317 1.74024 1.74996 1.79234 1.79277 1.79277 1.82335 1.82815 1.82817 2.02803 2.03426 2.03427 2.03692 2.14825 2.15088 2.23785 2.23786 2.27980 2.27986 2.29900 2.31964 2.35567 2.40154 2.40158 2.43147 2.49585 2.50146 2.50147 2.51423 2.62123 2.62127 2.65228 2.67664 2.67872 2.72261 2.72264 2.75645 2.81080 2.84970 2.84972 2.90246 3.04536 3.06522 3.06523 3.06905 3.10888 3.11383 3.11384 3.12078 3.13498 3.15634 3.15636 3.16322 3.17426 3.20790 3.22646 3.22647 3.27106 3.30154 3.31798 3.31799 3.32261 3.32262 3.34579 3.39983 3.66455 3.66456 3.66912 3.68329 3.73784 3.75042 3.75043 3.76617 3.89618 3.89619 3.90731 3.91093 3.92286 3.93620 3.93622 3.95335 4.99676 4.99677 4.99961 5.00546 5.00547 5.01686 5.03142 5.09467 5.38433 5.39503 5.39505 5.40039 5.41568 5.41572 5.48516 5.55475 5.63133 5.63836 5.65380 5.65732 5.65734 5.66946 5.72837 5.72837 49.89410 49.91537 49.91952 49.91954 49.92858 49.92859 49.96388 49.96564 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 -0.770453 0.406566 0.312082 0.406591 0.338592 -0.625573 0.338598 -0.625536 0.338777 0.338789 0.338586 -0.770487 0.312067 -0.625507 0.338747 -0.770504 0.312070 0.406598 -0.625524 0.338582 0.338775 -0.770505 0.312072 0.406598 -0.00000 3.03921803e-05 -2.44381708e-05 -2.88093271e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 -0.0001 -0.0007 0.0007 -49.2014 -49.2029 -54.2009 0.0001 0.0010 0.0003 1.6670 1.6655 -3.3325 0.0001 0.0010 0.0003 0.0098 -0.0033 -0.0043 0.0117 0.0341 -5.1581 -0.0141 -0.0261 5.1537 -47.4646 -653.3789 -653.3960 -623.0933 5.8379 -0.0051 -5.8314 0.0063 0.0110 0.0001 -181.2064 -203.4777 -203.4826 0.0029 0.0124 0.0018 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -611.8152046 5.586E-9 3.638E-5 1.2391222,1.2382941,-2.4774163,0.000199,0.0268823,0.0001066 C01 [X(H16O8)] 0.0000353 -0.0000204 -0.0002879 -0.000017374 -0.000001241 0.000076747 -0.000010093 -0.000005722 -0.000057773 -0.000019449 -0.000032374 0.000004635 0.000007141 0.000002586 -0.000063701 0.000011663 -0.000010370 -0.000039900 -0.000025308 0.000002082 -0.000052267 -0.000006728 -0.000010726 0.000037593 0.000029497 0.000000930 -0.000059712 -0.000010832 0.000028200 0.000058559 0.000010937 -0.000024280 0.000055149 0.000009084 0.000011482 0.000041074 0.000013574 -0.000003466 0.000090561 0.000020262 0.000035167 -0.000000670 -0.000001992 -0.000028028 0.000054269 0.000032329 0.000010840 -0.000056890 -0.000004719 -0.000016110 -0.000092350 0.000034067 -0.000019491 -0.000000603 0.000002277 -0.000006832 0.000070914 -0.000001860 0.000025740 0.000056400 -0.000010319 0.000012823 -0.000040720 -0.000027773 -0.000009843 -0.000058683 0.000002058 0.000011301 -0.000091942 -0.000034090 0.000019460 -0.000001105 -0.000002348 0.000007873 0.000070414 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:1.3587,1.5639,-1.3285;1.4099,1.6317,-.3354;1.9398,2.2371,-1.6943;-1.4043,-1.6317,-.3565;-1.5356,.3126,-1.5346;1.2522,1.4627,1.3277;.3015,1.5466,1.5258;-1.2714,-1.4636,1.3089;-1.4938,-.5364,1.5118;1.4716,.5355,1.5336;-.3236,-1.5475,1.5209;-1.3385,-1.5638,-1.3487;-1.9142,-2.2371,-1.723;-1.4533,1.2619,-1.3288;-.5246,1.4828,-1.5264;-1.5734,1.3482,1.3273;-2.2494,1.9266,1.6925;-1.6339,1.4068,.3342;1.473,-1.2619,-1.3077;1.5584,-.3126,-1.5119;.5474,-1.4828,-1.5189;1.5541,-1.349,1.3499;2.2247,-1.9273,1.7248;1.6292,-1.4073,.3578; Gaussian 16 GINC-CIBELES2-198 LAMSABHI Optimization 8h2O-solo CONF1 gas 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:1.3587,1.5639,-1.3285;1.4099,1.6317,-.3354;1.9398,2.2371,-1.6943;-1.4043,-1.6317,-.3565;-1.5356,.3126,-1.5346;1.2522,1.4627,1.3277;.3015,1.5466,1.5258;-1.2714,-1.4636,1.3089;-1.4937,-.5364,1.5118;1.4716,.5355,1.5336;-.3236,-1.5475,1.5209;-1.3385,-1.5638,-1.3487;-1.9142,-2.2371,-1.723;-1.4533,1.2619,-1.3288;-.5246,1.4828,-1.5264;-1.5734,1.3482,1.3274;-2.2494,1.9266,1.6925;-1.6339,1.4068,.3342;1.473,-1.2619,-1.3077;1.5584,-.3126,-1.5119;.5474,-1.4828,-1.5189;1.5541,-1.349,1.3499;2.2247,-1.9273,1.7248;1.6292,-1.4073,.3578; Optimization 8h2O-solo CONF1 gas 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/gas/CONF1/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 2 4 4 5 5 6 6 7 8 8 9 10 11 12 12 14 14 16 16 19 19 19 22 22 2 3 15 20 6 8 12 12 14 7 10 16 9 11 16 22 22 13 21 15 18 17 18 20 21 24 23 24 0.9967 0.9616 1.8954 1.8959 1.6792 1.6791 0.9967 1.8959 0.9748 0.9748 0.9748 1.8958 0.9748 0.9748 1.8953 1.8952 1.8959 0.9616 1.8953 0.9748 1.6791 0.9616 0.9967 0.9748 0.9748 1.6791 0.9616 0.9967 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A43 A44 2 2 2 3 3 15 12 2 2 7 6 4 4 9 8 6 8 4 4 4 5 5 13 5 5 15 1 7 7 7 9 9 17 20 20 21 1 12 10 10 10 11 11 23 1 1 1 1 1 1 5 6 6 6 7 8 8 8 9 10 11 12 12 12 12 12 12 14 14 14 15 16 16 16 16 16 16 19 19 19 20 21 22 22 22 22 22 22 3 15 20 15 20 20 14 7 10 10 16 9 11 11 16 22 22 5 13 21 13 21 21 15 18 18 14 9 17 18 17 18 18 21 24 24 19 19 11 23 24 23 24 24 107.4816 99.0925 99.1062 126.2065 126.3243 92.9943 159.1176 106.512 106.4861 104.9769 159.118 106.4766 106.5003 104.9765 159.2448 159.2471 159.1186 99.1022 107.475 99.0883 126.3363 92.9987 126.2019 104.9771 106.5052 106.4814 159.242 92.9968 126.3366 99.102 126.2007 99.0891 107.4773 104.9767 106.5018 106.4781 159.1264 159.2422 92.9947 126.2015 99.0901 126.3354 99.1044 107.4774 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A45 A46 A47 A48 A49 A50 A51 A52 1 8 14 19 1 8 14 19 2 4 18 24 2 4 18 24 6 12 16 22 6 12 16 22 4 1 2 2 4 1 2 2 -1 -1 -1 -1 -2 -2 -2 -2 167.216 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.2394 171.0176 171.0179 179.9989 180.0017 189.3415 170.6564 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 3 3 15 15 20 20 2 3 20 2 3 15 9 9 9 11 11 11 14 14 14 12 12 2 10 2 7 6 6 6 4 11 4 9 8 8 8 6 6 6 8 8 8 4 5 13 5 18 5 5 5 15 15 15 21 24 20 24 20 20 20 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 5 5 5 5 5 6 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 19 6 6 6 6 6 6 15 15 15 20 20 20 12 12 12 12 12 12 12 12 12 14 14 7 7 10 10 16 16 16 9 9 11 11 16 16 16 22 22 22 22 22 22 21 21 21 15 15 16 16 16 16 16 16 20 20 21 21 22 22 22 22 22 22 7 10 7 10 7 10 14 14 14 19 19 19 5 13 21 5 13 21 4 13 21 15 18 16 16 22 22 9 17 18 16 16 22 22 7 17 18 11 23 24 10 23 24 19 19 19 1 1 7 9 17 7 9 17 1 1 12 12 10 11 23 10 11 23 125.0819 -125.3917 -8.2218 101.3046 -101.4569 8.0695 -35.3773 -154.9936 64.3448 35.634 155.334 -64.0753 8.0657 -125.403 101.306 -101.4561 125.0751 -8.2159 35.6321 155.3264 -64.0734 73.7662 -38.913 38.9297 -73.7575 -38.6276 74.078 64.0678 -155.3357 -35.638 -38.6296 74.0588 38.917 -73.7547 -64.3479 154.9738 35.3701 -64.3653 154.96 35.3548 64.0665 -155.3395 -35.6402 -35.3761 64.3423 -154.9765 -74.0624 38.6337 101.4548 8.2165 -125.0749 -8.0707 -101.309 125.3996 73.7663 -38.9077 -74.0516 38.6392 8.2182 101.4546 -125.074 -101.3043 -8.0679 125.4035 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00038 0.00038 0.00046 0.00046 0.00088 0.00094 0.00199 0.00199 0.00293 0.00293 0.00299 0.00340 0.00412 0.00601 0.00601 0.00652 0.00673 0.00757 0.00816 0.00835 0.00835 0.01016 0.01017 0.01138 0.01200 0.01325 0.01382 0.01395 0.01533 0.01555 0.01592 0.01595 0.01672 0.01858 0.01861 0.01901 0.02122 0.02467 0.02541 0.02549 0.02551 0.02833 0.02902 0.02950 0.03069 0.03582 0.05693 0.05819 0.05826 0.05846 0.34693 0.35695 0.35700 0.39946 0.39950 0.42274 0.44625 0.44634 0.45575 0.46360 0.48657 0.49079 0.54127 0.54132 0.54132 0.54147 Angle between quadratic step and forces= 71.36 degrees. 1 2 3 0.00121175 0.00000149 0.00000000 0.00000221 0.00000081 0.00000081 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 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 1.88340 1.81720 3.58181 3.58281 3.17316 3.17313 1.88342 3.58280 1.84207 1.84208 1.84211 3.58256 1.84210 1.84207 3.58168 3.58139 3.58281 1.81721 3.58166 1.84209 3.17297 1.81721 1.88344 1.84207 1.84210 3.17299 1.81721 1.88344 1.87591 1.72949 1.72973 2.20272 2.20478 1.62306 2.77713 1.85899 1.85853 1.83219 2.77713 1.85837 1.85878 1.83219 2.77935 2.77939 2.77714 1.72966 1.87579 1.72942 2.20498 1.62313 2.20264 1.83220 1.85887 1.85845 2.77930 1.62310 2.20499 1.72966 2.20262 1.72943 1.87583 1.83219 1.85881 1.85839 2.77728 2.77930 1.62306 2.20263 1.72945 2.20497 1.72970 1.87583 2.91847 2.91888 2.98482 2.98483 3.14157 3.14162 3.30463 2.97852 2.18309 -2.18850 -0.14350 1.76810 -1.77076 0.14084 -0.61745 -2.70515 1.12303 0.62193 2.71109 -1.11832 0.14077 -2.18869 1.76812 -1.77074 2.18297 -0.14339 0.62190 2.71096 -1.11829 1.28746 -0.67916 0.67945 -1.28731 -0.67418 1.29291 1.11819 -2.71112 -0.62200 -0.67421 1.29257 0.67923 -1.28726 -1.12308 2.70480 0.61733 -1.12339 2.70456 0.61706 1.11817 -2.71119 -0.62204 -0.61743 1.12298 -2.70485 -1.29263 0.67429 1.77072 0.14340 -2.18297 -0.14086 -1.76818 2.18864 1.28746 -0.67907 -1.29244 0.67438 0.14343 1.77072 -2.18295 -1.76809 -0.14081 2.18870 -0.00005 -0.00004 -0.00004 -0.00003 0.00001 0.00001 -0.00006 -0.00003 -0.00002 -0.00002 0.00000 -0.00003 0.00000 -0.00002 -0.00004 -0.00003 -0.00003 -0.00004 -0.00004 0.00000 0.00001 -0.00004 -0.00006 -0.00002 0.00000 0.00001 -0.00004 -0.00006 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00003 -0.00003 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00006 -0.00155 -0.00211 -0.00043 -0.00040 -0.00010 -0.00210 0.00005 0.00004 0.00003 -0.00185 0.00004 0.00005 -0.00141 -0.00112 -0.00211 -0.00007 -0.00139 0.00005 -0.00024 -0.00006 -0.00011 0.00005 0.00004 -0.00026 -0.00006 -0.00012 0.00002 0.00081 0.00043 0.00086 -0.00167 -0.00000 -0.00049 0.00005 0.00068 -0.00002 -0.00050 0.00085 0.00025 -0.00002 -0.00277 -0.00280 -0.00050 0.00050 0.00014 0.00089 -0.00188 -0.00008 0.00094 -0.00003 0.00017 0.00076 -0.00271 -0.00004 -0.00189 0.00050 0.00096 0.00087 0.00009 -0.00002 0.00023 0.00082 -0.00064 -0.00272 -0.00001 0.00095 0.00085 -0.00187 0.00046 0.00009 0.00120 0.00079 0.00061 0.00060 0.00002 -0.00004 -0.00060 0.00065 0.00278 0.00319 0.00114 0.00155 0.00098 0.00139 0.00032 -0.00098 0.00082 -0.00430 -0.00488 -0.00515 0.00146 0.00339 0.00153 0.00097 0.00290 0.00104 -0.00426 -0.00474 -0.00518 0.00518 0.00427 -0.00455 -0.00532 -0.00022 0.00010 0.00528 0.00490 0.00436 -0.00019 0.00043 -0.00434 -0.00539 -0.00076 0.00133 -0.00019 -0.00046 0.00157 0.00008 0.00531 0.00497 0.00440 0.00030 0.00086 -0.00128 -0.00037 0.00012 -0.00095 -0.00105 -0.00290 -0.00137 -0.00147 -0.00332 0.00519 0.00418 -0.00057 0.00002 -0.00108 -0.00095 -0.00292 -0.00156 -0.00143 -0.00340 -0.00007 -0.00006 -0.00155 -0.00211 -0.00043 -0.00040 -0.00010 -0.00210 0.00005 0.00004 0.00004 -0.00185 0.00004 0.00005 -0.00141 -0.00112 -0.00211 -0.00007 -0.00139 0.00005 -0.00024 -0.00006 -0.00011 0.00005 0.00004 -0.00026 -0.00006 -0.00012 0.00002 0.00081 0.00043 0.00086 -0.00167 -0.00000 -0.00049 0.00005 0.00068 -0.00003 -0.00050 0.00085 0.00025 -0.00002 -0.00277 -0.00280 -0.00050 0.00049 0.00013 0.00089 -0.00188 -0.00008 0.00094 -0.00003 0.00017 0.00076 -0.00271 -0.00004 -0.00188 0.00050 0.00096 0.00087 0.00009 -0.00002 0.00023 0.00082 -0.00065 -0.00272 -0.00001 0.00095 0.00085 -0.00186 0.00046 0.00009 0.00120 0.00079 0.00061 0.00060 0.00002 -0.00004 -0.00060 0.00065 0.00278 0.00319 0.00114 0.00155 0.00099 0.00139 0.00032 -0.00098 0.00082 -0.00430 -0.00488 -0.00515 0.00146 0.00339 0.00153 0.00098 0.00290 0.00104 -0.00426 -0.00474 -0.00518 0.00518 0.00426 -0.00455 -0.00532 -0.00022 0.00010 0.00528 0.00490 0.00436 -0.00019 0.00043 -0.00434 -0.00539 -0.00076 0.00133 -0.00019 -0.00046 0.00157 0.00008 0.00531 0.00497 0.00440 0.00030 0.00086 -0.00128 -0.00037 0.00012 -0.00095 -0.00105 -0.00290 -0.00137 -0.00147 -0.00332 0.00518 0.00418 -0.00057 0.00002 -0.00108 -0.00095 -0.00292 -0.00156 -0.00143 -0.00340 1.88333 1.81714 3.58027 3.58070 3.17273 3.17273 1.88333 3.58070 1.84212 1.84212 1.84215 3.58071 1.84215 1.84212 3.58027 3.58027 3.58070 1.81714 3.58027 1.84215 3.17273 1.81714 1.88333 1.84212 1.84215 3.17273 1.81714 1.88333 1.87593 1.73030 1.73016 2.20358 2.20310 1.62306 2.77664 1.85904 1.85921 1.83217 2.77663 1.85922 1.85903 1.83217 2.77658 2.77658 2.77664 1.73015 1.87593 1.73030 2.20310 1.62306 2.20358 1.83217 1.85903 1.85921 2.77658 1.62306 2.20311 1.73016 2.20358 1.73030 1.87593 1.83217 1.85903 1.85922 2.77663 2.77658 1.62305 2.20358 1.73030 2.20310 1.73016 1.87593 2.91967 2.91967 2.98543 2.98542 3.14160 3.14158 3.30403 2.97916 2.18587 -2.18531 -0.14236 1.76965 -1.76977 0.14223 -0.61713 -2.70613 1.12385 0.61763 2.70621 -1.12348 0.14224 -2.18531 1.76965 -1.76977 2.18587 -0.14236 0.61764 2.70621 -1.12348 1.29264 -0.67490 0.67490 -1.29264 -0.67440 1.29301 1.12347 -2.70622 -0.61764 -0.67441 1.29300 0.67489 -1.29265 -1.12384 2.70613 0.61713 -1.12384 2.70613 0.61713 1.12348 -2.70621 -0.61764 -0.61713 1.12384 -2.70613 -1.29301 0.67440 1.76977 0.14236 -2.18587 -0.14223 -1.76965 2.18531 1.29265 -0.67489 -1.29301 0.67440 0.14236 1.76977 -2.18587 -1.76965 -0.14224 2.18531 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000017 0.003076 0.001212 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.416312e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 280 A 272 A 272 416 280 40 40 510.6220396117 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) -0.0235972609 0.000000 0.996653 0.000000 0.961623 1.579191 0.000000 4.334829 4.309284 5.285863 0.000000 3.159924 3.442965 3.975885 2.277228 0.000000 2.660268 1.679164 3.194561 4.412421 4.157859 0.000000 3.043847 2.167999 3.678349 4.068764 3.776755 0.974784 0.000000 4.799833 4.412888 5.746797 1.679149 3.363066 3.864204 3.403257 0.000000 4.540343 4.067446 5.455337 2.167548 3.162759 3.401598 2.749931 0.974800 0.000000 3.043364 2.167684 3.678894 4.066982 4.301997 0.974804 1.546473 3.401569 3.153225 0.000000 4.541975 4.069147 5.457409 2.167836 3.776890 3.403217 3.156613 0.974782 1.546464 2.749870 0.000000 4.130135 4.334948 5.031283 0.996665 1.895935 4.799512 4.541740 2.660322 3.043344 4.540031 3.043795 0.000000 5.031359 5.286014 5.905248 1.579136 2.584540 5.746437 5.457133 3.194344 3.678682 5.454936 3.678050 0.961625 0.000000 2.828112 3.053075 3.549318 3.052993 0.974781 3.796990 3.362887 3.797171 3.362184 4.156430 4.158018 2.828113 3.551131 0.000000 1.895414 2.276613 2.582752 3.441371 1.546465 3.362090 3.162676 4.156654 3.774523 3.774407 4.302211 3.158522 3.975839 0.974794 0.000000 3.961965 3.427190 4.718420 3.427003 3.043780 2.827991 1.895808 2.828060 1.895345 3.158381 3.159864 3.961886 4.719657 2.660241 3.043327 0.000000 4.719745 4.194068 5.395978 4.192160 3.678074 3.551021 2.584421 3.549193 2.582629 3.975707 3.975820 4.718186 5.395711 3.194314 3.678693 0.961624 0.000000 3.427087 3.124744 4.192376 3.124560 2.167820 3.052884 2.277117 3.052981 2.276514 3.441237 3.442823 3.427008 4.193902 1.679064 2.167528 0.996676 1.579167 0.000000 2.828155 3.053134 3.551032 3.052941 3.403336 3.797025 4.157976 3.797206 4.156604 3.362070 3.363050 2.828040 3.549195 3.864328 3.401767 4.799683 5.746616 4.412602 0.000000 1.895943 2.277286 2.584427 3.442750 3.156625 3.362866 3.776788 4.158028 4.302126 3.162608 3.776860 3.159814 3.975799 3.403291 2.750024 4.541792 5.457200 4.068829 0.974780 0.000000 3.158587 3.441541 3.975772 2.276489 2.750060 4.156453 4.302108 3.362250 3.774515 3.774341 3.162766 1.895335 2.582633 3.401765 3.153456 4.540245 5.455165 4.067215 0.974799 1.546464 0.000000 3.961914 3.427145 4.719710 3.426975 4.541811 2.827920 3.159812 2.828123 3.158489 1.895190 1.895941 3.961849 4.718135 4.799626 4.540215 4.130029 5.031242 4.334721 2.660247 3.043721 3.043291 0.000000 4.718186 4.192247 5.395716 4.193908 5.457233 3.549052 3.975759 3.551136 3.975797 2.582490 2.584536 4.719667 5.395712 5.746564 5.455133 5.031230 5.905193 5.285779 3.194331 3.678027 3.678684 0.961624 0.000000 3.427062 3.124731 4.193923 3.124541 4.068866 3.052852 3.442793 3.053056 3.441380 2.276389 2.277271 3.426978 4.192124 4.412577 4.067212 4.334757 5.285820 4.309073 1.679072 2.167784 2.167498 0.996676 1.579168 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:1.5381,1.3788,-1.338;1.6045,1.4385,-.3453;2.198,1.9724,-1.7079;-1.6041,-1.4382,-.3467;-1.4939,.5081,-1.5238;1.4381,1.2895,1.3189;.5073,1.4941,1.5237;-1.4391,-1.29,1.3177;-1.5397,-.3422,1.5222;1.5385,.3417,1.5232;-.5084,-1.4946,1.523;-1.5371,-1.3783,-1.3393;-2.1967,-1.9721,-1.7096;-1.2894,1.4388,-1.3185;-.3415,1.5394,-1.5226;-1.3789,1.5373,1.3384;-1.9728,2.197,1.7084;-1.4384,1.6041,.3458;1.2902,-1.4384,-1.3181;1.4948,-.5076,-1.5229;.3425,-1.539,-1.5228;1.3781,-1.5377,1.3388;1.9718,-2.1974,1.709;1.4382,-1.6042,.3462; 0.9195462 0.9195434 0.8630079 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= 3.62D-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 -611.815204646720 -611.815204647 1 6.098311544167e+02 -2.468379558189e+03 7.361347567746e+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 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= 3.55D+01 2.02D+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= 1.49D+00 2.77D-01. 72 vectors produced by pass 2 Test12= 1.24D-14 1.33D-09 XBig12= 1.28D-02 1.60D-02. 72 vectors produced by pass 3 Test12= 1.24D-14 1.33D-09 XBig12= 4.21D-05 1.24D-03. 72 vectors produced by pass 4 Test12= 1.24D-14 1.33D-09 XBig12= 4.64D-08 3.45D-05. 49 vectors produced by pass 5 Test12= 1.24D-14 1.33D-09 XBig12= 4.28D-11 1.25D-06. 4 vectors produced by pass 6 Test12= 1.24D-14 1.33D-09 XBig12= 2.20D-14 2.59D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 413 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 69.628 -0.000 69.628 -0.001 -0.001 71.267 82.031 -0.000 82.031 -0.002 -0.001 83.799 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3051.300S Thu May 4 15:20:56 2023 -19.13957 -19.13957 -19.13956 -19.13956 -19.11978 -19.11978 -19.11977 -19.11975 -1.03870 -1.02951 -1.02951 -1.02588 -1.00987 -1.00587 -1.00586 -0.99796 -0.55869 -0.55868 -0.55568 -0.55348 -0.53409 -0.52854 -0.52853 -0.52786 -0.45899 -0.42700 -0.42176 -0.42175 -0.39306 -0.39035 -0.39035 -0.36163 -0.33972 -0.33972 -0.33758 -0.33576 -0.32421 -0.31747 -0.31746 -0.31725 -0.00554 0.02922 0.02922 0.03102 0.08114 0.08845 0.08846 0.08960 0.10425 0.10709 0.13987 0.13987 0.14592 0.15194 0.15194 0.15294 0.16464 0.18295 0.18296 0.18302 0.20030 0.21247 0.22891 0.22892 0.22930 0.23534 0.24057 0.24058 0.24447 0.25188 0.25189 0.26287 0.26835 0.27863 0.27864 0.29038 0.29126 0.29127 0.29395 0.29395 0.30294 0.40673 0.40675 0.43777 0.45700 0.45701 0.46672 0.49924 0.51433 0.51996 0.52979 0.54706 0.54706 0.56264 0.56509 0.56598 0.56599 0.61683 0.61684 0.62030 0.64041 0.65627 0.65627 0.67485 0.90874 0.93113 0.93113 0.94255 0.96007 0.96008 0.97735 0.98540 0.99711 0.99712 1.01277 1.02996 1.04195 1.04407 1.04409 1.05375 1.05863 1.05864 1.08618 1.08620 1.09504 1.09811 1.10402 1.18424 1.22557 1.24546 1.25847 1.25849 1.28032 1.28033 1.28836 1.32658 1.35230 1.35322 1.36226 1.36226 1.37760 1.42476 1.44772 1.44776 1.47309 1.47563 1.49019 1.49019 1.51113 1.51114 1.51801 1.52624 1.59068 1.59069 1.61354 1.62296 1.63722 1.69893 1.69894 1.72317 1.74024 1.74996 1.79234 1.79277 1.79277 1.82335 1.82815 1.82817 2.02803 2.03426 2.03427 2.03692 2.14825 2.15088 2.23785 2.23786 2.27980 2.27986 2.29900 2.31964 2.35567 2.40154 2.40158 2.43147 2.49585 2.50146 2.50147 2.51423 2.62123 2.62127 2.65228 2.67664 2.67872 2.72261 2.72264 2.75645 2.81080 2.84970 2.84972 2.90246 3.04536 3.06522 3.06523 3.06905 3.10888 3.11383 3.11384 3.12078 3.13498 3.15634 3.15636 3.16322 3.17426 3.20790 3.22646 3.22647 3.27106 3.30154 3.31798 3.31799 3.32261 3.32262 3.34579 3.39983 3.66455 3.66456 3.66912 3.68329 3.73784 3.75042 3.75043 3.76617 3.89618 3.89619 3.90731 3.91093 3.92286 3.93620 3.93622 3.95335 4.99676 4.99677 4.99961 5.00546 5.00547 5.01686 5.03142 5.09467 5.38433 5.39503 5.39505 5.40039 5.41568 5.41572 5.48516 5.55475 5.63133 5.63836 5.65380 5.65732 5.65734 5.66946 5.72837 5.72837 49.89410 49.91537 49.91952 49.91954 49.92858 49.92859 49.96388 49.96564 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 -0.770453 0.406566 0.312082 0.406591 0.338592 -0.625573 0.338598 -0.625536 0.338777 0.338789 0.338586 -0.770487 0.312067 -0.625507 0.338747 -0.770504 0.312070 0.406598 -0.625524 0.338582 0.338775 -0.770505 0.312072 0.406598 -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 -0.051805 0.051814 0.051827 -0.051829 0.051832 -0.051836 0.051833 -0.051836 -0.00000 3.04170052e-05 -2.43874968e-05 -2.88004418e-04 6.96278920e+01 -6.17206253e-05 6.96279280e+01 -1.49327731e-03 -7.13653838e-04 7.12668101e+01 -7.6924 -0.0007 -0.0002 0.0005 4.1136 4.1205 80.1717 81.6944 84.4318 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -611.8152046 6.455E-10 3.638E-5 0.2045186 0.2222591 -611.5929455 -611.5920013 -611.653218 1.2391222,1.2382941,-2.4774163,0.000199,0.0268824,0.0001067 C01 [X(H16O8)] 0.0000353 -0.0000203 -0.0002878 -0.7149442 0.0767683 0.0268597 0.0770387 -0.6900901 0.0297084 0.0691245 0.0789373 -0.9525417 0.2699455 -0.0249973 -0.0757934 -0.0250631 0.2609872 -0.0821183 -0.082612 -0.0901643 0.98651 0.2619968 -0.062614 0.0084558 -0.0630191 0.2424933 0.009738 -0.0355357 -0.041467 0.2967777 0.2677832 -0.0263463 0.0651623 -0.0262973 0.260918 0.081503 0.071951 0.0895236 0.9887891 0.2644011 0.0569585 0.0444 0.0127241 0.6376697 -0.0127601 0.0404573 -0.0233644 0.2916309 -0.7292283 0.0797041 -0.0160185 0.0799696 -0.7065447 -0.019396 -0.016017 -0.0193006 -0.9136063 0.6374562 -0.0129511 0.0154382 -0.0571396 0.2650017 0.0441674 0.0263638 0.0405508 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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:1.3587,1.5639,-1.3285;1.4099,1.6317,-.3354;1.9398,2.2371,-1.6943;-1.4043,-1.6317,-.3565;-1.5356,.3126,-1.5346;1.2522,1.4627,1.3277;.3015,1.5466,1.5258;-1.2714,-1.4636,1.3089;-1.4937,-.5364,1.5118;1.4716,.5355,1.5336;-.3236,-1.5475,1.5209;-1.3385,-1.5638,-1.3487;-1.9142,-2.2371,-1.723;-1.4533,1.2619,-1.3288;-.5246,1.4828,-1.5264;-1.5734,1.3482,1.3274;-2.2494,1.9266,1.6925;-1.6339,1.4068,.3342;1.473,-1.2619,-1.3077;1.5584,-.3126,-1.5119;.5474,-1.4828,-1.5189;1.5541,-1.349,1.3499;2.2247,-1.9273,1.7248;1.6292,-1.4073,.3578; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 8h2O-solo CONF1 gas 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 40 510.6220396117 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) -0.0235972609 0.000000 0.996653 0.000000 0.961623 1.579191 0.000000 4.334829 4.309284 5.285863 0.000000 3.159924 3.442965 3.975885 2.277228 0.000000 2.660268 1.679164 3.194561 4.412421 4.157859 0.000000 3.043847 2.167999 3.678349 4.068764 3.776755 0.974784 0.000000 4.799833 4.412888 5.746797 1.679149 3.363066 3.864204 3.403257 0.000000 4.540343 4.067446 5.455337 2.167548 3.162759 3.401598 2.749931 0.974800 0.000000 3.043364 2.167684 3.678894 4.066982 4.301997 0.974804 1.546473 3.401569 3.153225 0.000000 4.541975 4.069147 5.457409 2.167836 3.776890 3.403217 3.156613 0.974782 1.546464 2.749870 0.000000 4.130135 4.334948 5.031283 0.996665 1.895935 4.799512 4.541740 2.660322 3.043344 4.540031 3.043795 0.000000 5.031359 5.286014 5.905248 1.579136 2.584540 5.746437 5.457133 3.194344 3.678682 5.454936 3.678050 0.961625 0.000000 2.828112 3.053075 3.549318 3.052993 0.974781 3.796990 3.362887 3.797171 3.362184 4.156430 4.158018 2.828113 3.551131 0.000000 1.895414 2.276613 2.582752 3.441371 1.546465 3.362090 3.162676 4.156654 3.774523 3.774407 4.302211 3.158522 3.975839 0.974794 0.000000 3.961965 3.427190 4.718420 3.427003 3.043780 2.827991 1.895808 2.828060 1.895345 3.158381 3.159864 3.961886 4.719657 2.660241 3.043327 0.000000 4.719745 4.194068 5.395978 4.192160 3.678074 3.551021 2.584421 3.549193 2.582629 3.975707 3.975820 4.718186 5.395711 3.194314 3.678693 0.961624 0.000000 3.427087 3.124744 4.192376 3.124560 2.167820 3.052884 2.277117 3.052981 2.276514 3.441237 3.442823 3.427008 4.193902 1.679064 2.167528 0.996676 1.579167 0.000000 2.828155 3.053134 3.551032 3.052941 3.403336 3.797025 4.157976 3.797206 4.156604 3.362070 3.363050 2.828040 3.549195 3.864328 3.401767 4.799683 5.746616 4.412602 0.000000 1.895943 2.277286 2.584427 3.442750 3.156625 3.362866 3.776788 4.158028 4.302126 3.162608 3.776860 3.159814 3.975799 3.403291 2.750024 4.541792 5.457200 4.068829 0.974780 0.000000 3.158587 3.441541 3.975772 2.276489 2.750060 4.156453 4.302108 3.362250 3.774515 3.774341 3.162766 1.895335 2.582633 3.401765 3.153456 4.540245 5.455165 4.067215 0.974799 1.546464 0.000000 3.961914 3.427145 4.719710 3.426975 4.541811 2.827920 3.159812 2.828123 3.158489 1.895190 1.895941 3.961849 4.718135 4.799626 4.540215 4.130029 5.031242 4.334721 2.660247 3.043721 3.043291 0.000000 4.718186 4.192247 5.395716 4.193908 5.457233 3.549052 3.975759 3.551136 3.975797 2.582490 2.584536 4.719667 5.395712 5.746564 5.455133 5.031230 5.905193 5.285779 3.194331 3.678027 3.678684 0.961624 0.000000 3.427062 3.124731 4.193923 3.124541 4.068866 3.052852 3.442793 3.053056 3.441380 2.276389 2.277271 3.426978 4.192124 4.412577 4.067212 4.334757 5.285820 4.309073 1.679072 2.167784 2.167498 0.996676 1.579168 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:1.5381,1.3788,-1.338;1.6045,1.4385,-.3453;2.198,1.9724,-1.7079;-1.6041,-1.4382,-.3467;-1.4939,.5081,-1.5238;1.4381,1.2895,1.3189;.5073,1.4941,1.5237;-1.4391,-1.29,1.3177;-1.5397,-.3422,1.5222;1.5385,.3417,1.5232;-.5084,-1.4946,1.523;-1.5371,-1.3783,-1.3393;-2.1967,-1.9721,-1.7096;-1.2894,1.4388,-1.3185;-.3415,1.5394,-1.5226;-1.3789,1.5373,1.3384;-1.9728,2.197,1.7084;-1.4384,1.6041,.3458;1.2902,-1.4384,-1.3181;1.4948,-.5076,-1.5229;.3425,-1.539,-1.5228;1.3781,-1.5377,1.3388;1.9718,-2.1974,1.709;1.4382,-1.6042,.3462; 0.9195462 0.9195434 0.8630079 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= 3.62D-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 -611.815204646719 -611.815204647 1 6.098311553179e+02 -2.468379558694e+03 7.361347563783e+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. PT43.800S Thu May 4 15:21:02 2023 -19.13957 -19.13957 -19.13956 -19.13956 -19.11978 -19.11978 -19.11977 -19.11975 -1.03870 -1.02951 -1.02951 -1.02588 -1.00987 -1.00587 -1.00586 -0.99796 -0.55869 -0.55868 -0.55568 -0.55348 -0.53409 -0.52854 -0.52853 -0.52786 -0.45899 -0.42700 -0.42176 -0.42175 -0.39306 -0.39035 -0.39035 -0.36163 -0.33972 -0.33972 -0.33758 -0.33576 -0.32421 -0.31747 -0.31746 -0.31725 -0.00554 0.02922 0.02922 0.03102 0.08114 0.08845 0.08846 0.08960 0.10425 0.10709 0.13987 0.13987 0.14592 0.15194 0.15194 0.15294 0.16464 0.18295 0.18296 0.18302 0.20030 0.21247 0.22891 0.22892 0.22930 0.23534 0.24057 0.24058 0.24447 0.25188 0.25189 0.26287 0.26835 0.27863 0.27864 0.29038 0.29126 0.29127 0.29395 0.29395 0.30294 0.40673 0.40675 0.43777 0.45700 0.45701 0.46672 0.49924 0.51433 0.51996 0.52979 0.54706 0.54706 0.56264 0.56509 0.56598 0.56599 0.61683 0.61684 0.62030 0.64041 0.65627 0.65627 0.67485 0.90874 0.93113 0.93113 0.94255 0.96007 0.96008 0.97735 0.98540 0.99711 0.99712 1.01277 1.02996 1.04195 1.04407 1.04409 1.05375 1.05863 1.05864 1.08618 1.08620 1.09504 1.09811 1.10402 1.18424 1.22557 1.24546 1.25847 1.25849 1.28032 1.28033 1.28836 1.32658 1.35230 1.35322 1.36226 1.36226 1.37760 1.42476 1.44772 1.44776 1.47309 1.47563 1.49019 1.49019 1.51113 1.51114 1.51801 1.52624 1.59068 1.59069 1.61354 1.62296 1.63722 1.69893 1.69894 1.72317 1.74024 1.74996 1.79234 1.79277 1.79277 1.82335 1.82815 1.82817 2.02803 2.03426 2.03427 2.03692 2.14825 2.15088 2.23785 2.23786 2.27980 2.27986 2.29900 2.31964 2.35567 2.40154 2.40158 2.43147 2.49585 2.50146 2.50147 2.51423 2.62123 2.62127 2.65228 2.67664 2.67872 2.72261 2.72264 2.75645 2.81080 2.84970 2.84972 2.90246 3.04536 3.06522 3.06523 3.06905 3.10888 3.11383 3.11384 3.12078 3.13498 3.15634 3.15636 3.16322 3.17426 3.20790 3.22646 3.22647 3.27106 3.30154 3.31798 3.31799 3.32261 3.32262 3.34579 3.39983 3.66455 3.66456 3.66912 3.68329 3.73784 3.75042 3.75043 3.76617 3.89618 3.89619 3.90731 3.91093 3.92286 3.93620 3.93622 3.95335 4.99676 4.99677 4.99961 5.00546 5.00547 5.01686 5.03142 5.09467 5.38433 5.39503 5.39505 5.40039 5.41568 5.41572 5.48516 5.55475 5.63133 5.63836 5.65380 5.65732 5.65734 5.66946 5.72837 5.72837 49.89410 49.91537 49.91952 49.91953 49.92858 49.92859 49.96388 49.96564 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 -0.770453 0.406566 0.312081 0.406591 0.338592 -0.625573 0.338598 -0.625536 0.338777 0.338789 0.338586 -0.770487 0.312067 -0.625507 0.338747 -0.770504 0.312070 0.406598 -0.625524 0.338582 0.338775 -0.770505 0.312072 0.406598 -0.00000 0.0001 -0.0001 -0.0007 0.0007 -49.2014 -49.2029 -54.2009 0.0001 0.0010 0.0003 1.6670 1.6655 -3.3325 0.0001 0.0010 0.0003 0.0098 -0.0033 -0.0043 0.0117 0.0341 -5.1581 -0.0141 -0.0261 5.1537 -47.4646 -653.3789 -653.3959 -623.0933 5.8379 -0.0051 -5.8314 0.0063 0.0110 0.0001 -181.2064 -203.4777 -203.4826 0.0029 0.0124 0.0018 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-198 LAMSABHI 04-May-2023 0 Wavefunction 8h2O-solo CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8152046 RMSD=9.372e-10 Dipole=0.0000353,-0.0000204,-0.0002879 Quadrupole=1.2391224,1.2382944,-2.4774168,0.000199,0.0268822,0.0001066 PG=C01 [X(H16O8)] 0 1.3586771782 1.5638986083 -1.3284690659 0 1.4099237579 1.6316520762 -0.3354432942 0 1.9398302692 2.237052481 -1.6943156191 0 -1.4042736912 -1.6317476498 -0.3565182936 0 -1.5356263634 0.3126437904 -1.5345914179 0 1.2522379334 1.4627107015 1.3277419083 0 0.301488606 1.5466100503 1.5258357356 0 -1.2713586447 -1.4635803864 1.3088925747 0 -1.4937500956 -0.5364269332 1.5117783605 0 1.4716039443 0.5354976299 1.533645875 0 -0.3236111719 -1.5474866362 1.5208680311 0 -1.3385262704 -1.5638325259 -1.3486909247 0 -1.914172359 -2.2370725636 -1.7229940528 0 -1.4532622413 1.2618814739 -1.3287722476 0 -0.524633287 1.4828485909 -1.5263727723 0 -1.5734350762 1.3482395142 1.3273498728 0 -2.2494128359 1.9265574971 1.6924842604 0 -1.6339241391 1.4068355728 0.3342387252 0 1.4730465868 -1.2618663243 -1.3076557031 0 1.5583835689 -0.3125527579 -1.5119034095 0 0.5474095609 -1.4827802269 -1.5189053249 0 1.5541426241 -1.3489599478 1.3499278397 0 2.2247109354 -1.9273330809 1.7248190207 0 1.6292286572 -1.4073058696 0.3577985282 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 geom=checkguess=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:1.3587,1.5639,-1.3285;1.4099,1.6317,-.3354;1.9398,2.2371,-1.6943;-1.4043,-1.6317,-.3565;-1.5356,.3126,-1.5346;1.2522,1.4627,1.3277;.3015,1.5466,1.5258;-1.2714,-1.4636,1.3089;-1.4937,-.5364,1.5118;1.4716,.5355,1.5336;-.3236,-1.5475,1.5209;-1.3385,-1.5638,-1.3487;-1.9142,-2.2371,-1.723;-1.4533,1.2619,-1.3288;-.5246,1.4828,-1.5264;-1.5734,1.3482,1.3274;-2.2494,1.9266,1.6925;-1.6339,1.4068,.3342;1.473,-1.2619,-1.3077;1.5584,-.3126,-1.5119;.5474,-1.4828,-1.5189;1.5541,-1.349,1.3499;2.2247,-1.9273,1.7248;1.6292,-1.4073,.3578; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 CONF1 gas 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 40 510.6220396117 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) -0.0235972609 0.000000 0.996653 0.000000 0.961623 1.579191 0.000000 4.334829 4.309284 5.285863 0.000000 3.159924 3.442965 3.975885 2.277228 0.000000 2.660268 1.679164 3.194561 4.412421 4.157859 0.000000 3.043847 2.167999 3.678349 4.068764 3.776755 0.974784 0.000000 4.799833 4.412888 5.746797 1.679149 3.363066 3.864204 3.403257 0.000000 4.540343 4.067446 5.455337 2.167548 3.162759 3.401598 2.749931 0.974800 0.000000 3.043364 2.167684 3.678894 4.066982 4.301997 0.974804 1.546473 3.401569 3.153225 0.000000 4.541975 4.069147 5.457409 2.167836 3.776890 3.403217 3.156613 0.974782 1.546464 2.749870 0.000000 4.130135 4.334948 5.031283 0.996665 1.895935 4.799512 4.541740 2.660322 3.043344 4.540031 3.043795 0.000000 5.031359 5.286014 5.905248 1.579136 2.584540 5.746437 5.457133 3.194344 3.678682 5.454936 3.678050 0.961625 0.000000 2.828112 3.053075 3.549318 3.052993 0.974781 3.796990 3.362887 3.797171 3.362184 4.156430 4.158018 2.828113 3.551131 0.000000 1.895414 2.276613 2.582752 3.441371 1.546465 3.362090 3.162676 4.156654 3.774523 3.774407 4.302211 3.158522 3.975839 0.974794 0.000000 3.961965 3.427190 4.718420 3.427003 3.043780 2.827991 1.895808 2.828060 1.895345 3.158381 3.159864 3.961886 4.719657 2.660241 3.043327 0.000000 4.719745 4.194068 5.395978 4.192160 3.678074 3.551021 2.584421 3.549193 2.582629 3.975707 3.975820 4.718186 5.395711 3.194314 3.678693 0.961624 0.000000 3.427087 3.124744 4.192376 3.124560 2.167820 3.052884 2.277117 3.052981 2.276514 3.441237 3.442823 3.427008 4.193902 1.679064 2.167528 0.996676 1.579167 0.000000 2.828155 3.053134 3.551032 3.052941 3.403336 3.797025 4.157976 3.797206 4.156604 3.362070 3.363050 2.828040 3.549195 3.864328 3.401767 4.799683 5.746616 4.412602 0.000000 1.895943 2.277286 2.584427 3.442750 3.156625 3.362866 3.776788 4.158028 4.302126 3.162608 3.776860 3.159814 3.975799 3.403291 2.750024 4.541792 5.457200 4.068829 0.974780 0.000000 3.158587 3.441541 3.975772 2.276489 2.750060 4.156453 4.302108 3.362250 3.774515 3.774341 3.162766 1.895335 2.582633 3.401765 3.153456 4.540245 5.455165 4.067215 0.974799 1.546464 0.000000 3.961914 3.427145 4.719710 3.426975 4.541811 2.827920 3.159812 2.828123 3.158489 1.895190 1.895941 3.961849 4.718135 4.799626 4.540215 4.130029 5.031242 4.334721 2.660247 3.043721 3.043291 0.000000 4.718186 4.192247 5.395716 4.193908 5.457233 3.549052 3.975759 3.551136 3.975797 2.582490 2.584536 4.719667 5.395712 5.746564 5.455133 5.031230 5.905193 5.285779 3.194331 3.678027 3.678684 0.961624 0.000000 3.427062 3.124731 4.193923 3.124541 4.068866 3.052852 3.442793 3.053056 3.441380 2.276389 2.277271 3.426978 4.192124 4.412577 4.067212 4.334757 5.285820 4.309073 1.679072 2.167784 2.167498 0.996676 1.579168 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:1.5381,1.3788,-1.338;1.6045,1.4385,-.3453;2.198,1.9724,-1.7079;-1.6041,-1.4382,-.3467;-1.4939,.5081,-1.5238;1.4381,1.2895,1.3189;.5073,1.4941,1.5237;-1.4391,-1.29,1.3177;-1.5397,-.3422,1.5222;1.5385,.3417,1.5232;-.5084,-1.4946,1.523;-1.5371,-1.3783,-1.3393;-2.1967,-1.9721,-1.7096;-1.2894,1.4388,-1.3185;-.3415,1.5394,-1.5226;-1.3789,1.5373,1.3384;-1.9728,2.197,1.7084;-1.4384,1.6041,.3458;1.2902,-1.4384,-1.3181;1.4948,-.5076,-1.5229;.3425,-1.539,-1.5228;1.3781,-1.5377,1.3388;1.9718,-2.1974,1.709;1.4382,-1.6042,.3462; 0.9195462 0.9195434 0.8630079 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= 3.62D-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 -611.815204646719 -611.815204647 1 6.098311553179e+02 -2.468379558694e+03 7.361347563783e+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 7.6511 162.05 0.0309 0.000 39 41 0.69465 -611.534033543 2 Singlet-A 7.6513 162.04 0.0310 0.000 38 41 0.69513 3 Singlet-A 7.6693 161.66 0.1414 0.000 40 41 0.69647 4 Singlet-A 7.8106 158.74 0.0000 0.000 37 41 0.69275 5 Singlet-A 8.0206 154.58 0.0000 0.000 33 42 -0.13500 34 43 -0.13553 35 44 0.14941 36 41 0.65449 6 Singlet-A 8.0427 154.16 0.0000 0.000 33 42 -0.14583 34 43 0.14530 35 41 0.64292 36 44 0.16569 7 Singlet-A 8.1476 152.17 0.0914 0.000 34 41 0.64359 34 44 -0.11708 35 43 0.15486 36 43 -0.17152 8 Singlet-A 8.1477 152.17 0.0914 0.000 33 41 0.64359 33 44 0.11707 35 42 -0.15544 36 42 -0.17103 9 Singlet-A 8.5959 144.24 0.0000 0.000 32 41 -0.19777 38 43 0.30067 39 42 0.30173 40 44 0.51743 10 Singlet-A 8.6207 143.82 0.0000 0.000 36 41 -0.14201 38 42 0.46340 39 43 0.49515 11 Singlet-A 8.6216 143.81 0.0007 0.000 34 41 -0.12876 39 44 0.43945 40 42 0.53149 12 Singlet-A 8.6218 143.80 0.0007 0.000 33 41 0.12811 38 44 0.43708 40 43 0.52934 13 Singlet-A 8.6241 143.76 0.0000 0.000 35 41 -0.16091 38 42 0.49558 39 43 -0.46475 14 Singlet-A 8.7013 142.49 0.0674 0.000 37 44 -0.27633 38 43 -0.45510 39 42 0.45514 15 Singlet-A 8.7170 142.23 0.0070 0.000 37 42 -0.32492 39 44 0.43824 40 42 -0.41030 16 Singlet-A 8.7171 142.23 0.0070 0.000 37 43 0.32501 38 44 0.43905 40 43 -0.40952 17 Singlet-A 8.7767 141.26 0.0000 0.000 32 41 0.53225 38 43 0.29966 39 42 0.29834 40 44 -0.13488 18 Singlet-A 8.8537 140.04 0.0140 0.000 34 41 -0.17838 34 44 -0.23776 35 43 0.31042 36 43 -0.32464 37 42 0.41193 19 Singlet-A 8.8539 140.03 0.0140 0.000 33 41 -0.17860 33 44 0.23792 35 42 -0.31177 36 42 -0.32395 37 43 0.41133 20 Singlet-A 8.8628 139.89 0.0000 0.000 32 41 0.39070 37 41 -0.10359 38 43 -0.24418 39 42 -0.24450 40 44 0.45356 PT3085.100S Thu May 4 15:27:28 2023 -19.13957 -19.13957 -19.13956 -19.13956 -19.11978 -19.11978 -19.11977 -19.11975 -1.03870 -1.02951 -1.02951 -1.02588 -1.00987 -1.00587 -1.00586 -0.99796 -0.55869 -0.55868 -0.55568 -0.55348 -0.53409 -0.52854 -0.52853 -0.52786 -0.45899 -0.42700 -0.42176 -0.42175 -0.39306 -0.39035 -0.39035 -0.36163 -0.33972 -0.33972 -0.33758 -0.33576 -0.32421 -0.31747 -0.31746 -0.31725 -0.00554 0.02922 0.02922 0.03102 0.08114 0.08845 0.08846 0.08960 0.10425 0.10709 0.13987 0.13987 0.14592 0.15194 0.15194 0.15294 0.16464 0.18295 0.18296 0.18302 0.20030 0.21247 0.22891 0.22892 0.22930 0.23534 0.24057 0.24058 0.24447 0.25188 0.25189 0.26287 0.26835 0.27863 0.27864 0.29038 0.29126 0.29127 0.29395 0.29395 0.30294 0.40673 0.40675 0.43777 0.45700 0.45701 0.46672 0.49924 0.51433 0.51996 0.52979 0.54706 0.54706 0.56264 0.56509 0.56598 0.56599 0.61683 0.61684 0.62030 0.64041 0.65627 0.65627 0.67485 0.90874 0.93113 0.93113 0.94255 0.96007 0.96008 0.97735 0.98540 0.99711 0.99712 1.01277 1.02996 1.04195 1.04407 1.04409 1.05375 1.05863 1.05864 1.08618 1.08620 1.09504 1.09811 1.10402 1.18424 1.22557 1.24546 1.25847 1.25849 1.28032 1.28033 1.28836 1.32658 1.35230 1.35322 1.36226 1.36226 1.37760 1.42476 1.44772 1.44776 1.47309 1.47563 1.49019 1.49019 1.51113 1.51114 1.51801 1.52624 1.59068 1.59069 1.61354 1.62296 1.63722 1.69893 1.69894 1.72317 1.74024 1.74996 1.79234 1.79277 1.79277 1.82335 1.82815 1.82817 2.02803 2.03426 2.03427 2.03692 2.14825 2.15088 2.23785 2.23786 2.27980 2.27986 2.29900 2.31964 2.35567 2.40154 2.40158 2.43147 2.49585 2.50146 2.50147 2.51423 2.62123 2.62127 2.65228 2.67664 2.67872 2.72261 2.72264 2.75645 2.81080 2.84970 2.84972 2.90246 3.04536 3.06522 3.06523 3.06905 3.10888 3.11383 3.11384 3.12078 3.13498 3.15634 3.15636 3.16322 3.17426 3.20790 3.22646 3.22647 3.27106 3.30154 3.31798 3.31799 3.32261 3.32262 3.34579 3.39983 3.66455 3.66456 3.66912 3.68329 3.73784 3.75042 3.75043 3.76617 3.89618 3.89619 3.90731 3.91093 3.92286 3.93620 3.93622 3.95335 4.99676 4.99677 4.99961 5.00546 5.00547 5.01686 5.03142 5.09467 5.38433 5.39503 5.39505 5.40039 5.41568 5.41572 5.48516 5.55475 5.63133 5.63836 5.65380 5.65732 5.65734 5.66946 5.72837 5.72837 49.89410 49.91537 49.91952 49.91953 49.92858 49.92859 49.96388 49.96564 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 -0.770453 0.406566 0.312081 0.406591 0.338592 -0.625573 0.338598 -0.625536 0.338777 0.338789 0.338586 -0.770487 0.312067 -0.625507 0.338747 -0.770504 0.312070 0.406598 -0.625524 0.338582 0.338775 -0.770505 0.312072 0.406598 -0.00000 0.0001 -0.0001 -0.0007 0.0007 -49.2014 -49.2029 -54.2009 0.0001 0.0010 0.0003 1.6670 1.6655 -3.3325 0.0001 0.0010 0.0003 0.0098 -0.0033 -0.0043 0.0117 0.0341 -5.1581 -0.0141 -0.0261 5.1537 -47.4646 -653.3789 -653.3959 -623.0933 5.8379 -0.0051 -5.8314 0.0063 0.0110 0.0001 -181.2064 -203.4777 -203.4826 0.0029 0.0124 0.0018 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-198 LAMSABHI 04-May-2023 0 Electronic spectrum 8h2O-solo CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8152046 RMSD=9.372e-10 PG=C01 [X(H16O8)] 0 1.3586771782 1.5638986083 -1.3284690659 0 1.4099237579 1.6316520762 -0.3354432942 0 1.9398302692 2.237052481 -1.6943156191 0 -1.4042736912 -1.6317476498 -0.3565182936 0 -1.5356263634 0.3126437904 -1.5345914179 0 1.2522379334 1.4627107015 1.3277419083 0 0.301488606 1.5466100503 1.5258357356 0 -1.2713586447 -1.4635803864 1.3088925747 0 -1.4937500956 -0.5364269332 1.5117783605 0 1.4716039443 0.5354976299 1.533645875 0 -0.3236111719 -1.5474866362 1.5208680311 0 -1.3385262704 -1.5638325259 -1.3486909247 0 -1.914172359 -2.2370725636 -1.7229940528 0 -1.4532622413 1.2618814739 -1.3287722476 0 -0.524633287 1.4828485909 -1.5263727723 0 -1.5734350762 1.3482395142 1.3273498728 0 -2.2494128359 1.9265574971 1.6924842604 0 -1.6339241391 1.4068355728 0.3342387252 0 1.4730465868 -1.2618663243 -1.3076557031 0 1.5583835689 -0.3125527579 -1.5119034095 0 0.5474095609 -1.4827802269 -1.5189053249 0 1.5541426241 -1.3489599478 1.3499278397 0 2.2247109354 -1.9273330809 1.7248190207 0 1.6292286572 -1.4073058696 0.3577985282 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 geom=checkguess=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:1.3587,1.5639,-1.3285;1.4099,1.6317,-.3354;1.9398,2.2371,-1.6943;-1.4043,-1.6317,-.3565;-1.5356,.3126,-1.5346;1.2522,1.4627,1.3277;.3015,1.5466,1.5258;-1.2714,-1.4636,1.3089;-1.4937,-.5364,1.5118;1.4716,.5355,1.5336;-.3236,-1.5475,1.5209;-1.3385,-1.5638,-1.3487;-1.9142,-2.2371,-1.723;-1.4533,1.2619,-1.3288;-.5246,1.4828,-1.5264;-1.5734,1.3482,1.3274;-2.2494,1.9266,1.6925;-1.6339,1.4068,.3342;1.473,-1.2619,-1.3077;1.5584,-.3126,-1.5119;.5474,-1.4828,-1.5189;1.5541,-1.349,1.3499;2.2247,-1.9273,1.7248;1.6292,-1.4073,.3578; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-solo/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 8h2O-solo CONF1 gas 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 40 510.6220396117 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) -0.0235972609 0.000000 0.996653 0.000000 0.961623 1.579191 0.000000 4.334829 4.309284 5.285863 0.000000 3.159924 3.442965 3.975885 2.277228 0.000000 2.660268 1.679164 3.194561 4.412421 4.157859 0.000000 3.043847 2.167999 3.678349 4.068764 3.776755 0.974784 0.000000 4.799833 4.412888 5.746797 1.679149 3.363066 3.864204 3.403257 0.000000 4.540343 4.067446 5.455337 2.167548 3.162759 3.401598 2.749931 0.974800 0.000000 3.043364 2.167684 3.678894 4.066982 4.301997 0.974804 1.546473 3.401569 3.153225 0.000000 4.541975 4.069147 5.457409 2.167836 3.776890 3.403217 3.156613 0.974782 1.546464 2.749870 0.000000 4.130135 4.334948 5.031283 0.996665 1.895935 4.799512 4.541740 2.660322 3.043344 4.540031 3.043795 0.000000 5.031359 5.286014 5.905248 1.579136 2.584540 5.746437 5.457133 3.194344 3.678682 5.454936 3.678050 0.961625 0.000000 2.828112 3.053075 3.549318 3.052993 0.974781 3.796990 3.362887 3.797171 3.362184 4.156430 4.158018 2.828113 3.551131 0.000000 1.895414 2.276613 2.582752 3.441371 1.546465 3.362090 3.162676 4.156654 3.774523 3.774407 4.302211 3.158522 3.975839 0.974794 0.000000 3.961965 3.427190 4.718420 3.427003 3.043780 2.827991 1.895808 2.828060 1.895345 3.158381 3.159864 3.961886 4.719657 2.660241 3.043327 0.000000 4.719745 4.194068 5.395978 4.192160 3.678074 3.551021 2.584421 3.549193 2.582629 3.975707 3.975820 4.718186 5.395711 3.194314 3.678693 0.961624 0.000000 3.427087 3.124744 4.192376 3.124560 2.167820 3.052884 2.277117 3.052981 2.276514 3.441237 3.442823 3.427008 4.193902 1.679064 2.167528 0.996676 1.579167 0.000000 2.828155 3.053134 3.551032 3.052941 3.403336 3.797025 4.157976 3.797206 4.156604 3.362070 3.363050 2.828040 3.549195 3.864328 3.401767 4.799683 5.746616 4.412602 0.000000 1.895943 2.277286 2.584427 3.442750 3.156625 3.362866 3.776788 4.158028 4.302126 3.162608 3.776860 3.159814 3.975799 3.403291 2.750024 4.541792 5.457200 4.068829 0.974780 0.000000 3.158587 3.441541 3.975772 2.276489 2.750060 4.156453 4.302108 3.362250 3.774515 3.774341 3.162766 1.895335 2.582633 3.401765 3.153456 4.540245 5.455165 4.067215 0.974799 1.546464 0.000000 3.961914 3.427145 4.719710 3.426975 4.541811 2.827920 3.159812 2.828123 3.158489 1.895190 1.895941 3.961849 4.718135 4.799626 4.540215 4.130029 5.031242 4.334721 2.660247 3.043721 3.043291 0.000000 4.718186 4.192247 5.395716 4.193908 5.457233 3.549052 3.975759 3.551136 3.975797 2.582490 2.584536 4.719667 5.395712 5.746564 5.455133 5.031230 5.905193 5.285779 3.194331 3.678027 3.678684 0.961624 0.000000 3.427062 3.124731 4.193923 3.124541 4.068866 3.052852 3.442793 3.053056 3.441380 2.276389 2.277271 3.426978 4.192124 4.412577 4.067212 4.334757 5.285820 4.309073 1.679072 2.167784 2.167498 0.996676 1.579168 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:1.5381,1.3788,-1.338;1.6045,1.4385,-.3453;2.198,1.9724,-1.7079;-1.6041,-1.4382,-.3467;-1.4939,.5081,-1.5238;1.4381,1.2895,1.3189;.5073,1.4941,1.5237;-1.4391,-1.29,1.3177;-1.5397,-.3422,1.5222;1.5385,.3417,1.5232;-.5084,-1.4946,1.523;-1.5371,-1.3783,-1.3393;-2.1967,-1.9721,-1.7096;-1.2894,1.4388,-1.3185;-.3415,1.5394,-1.5226;-1.3789,1.5373,1.3384;-1.9728,2.197,1.7084;-1.4384,1.6041,.3458;1.2902,-1.4384,-1.3181;1.4948,-.5076,-1.5229;.3425,-1.539,-1.5228;1.3781,-1.5377,1.3388;1.9718,-2.1974,1.709;1.4382,-1.6042,.3462; 0.9195462 0.9195434 0.8630079 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= 2.35D-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= 497 497 497 497 497 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.821637748590 -611.839288463239 -0.017650714649 -611.839406411078 -0.000117947839 -611.839481095545 -0.000074684467 -611.839491813160 -0.000010717615 -611.839492441303 -0.000000628143 -611.839492492106 -0.000000050803 -611.839492500078 -0.000000007973 -611.839492500096 -0.000000000017 -611.839492500 9 6.097662282553e+02 -2.468497857563e+03 7.362936944566e+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. PT995.800S Thu May 4 15:29:33 2023 -19.13758 -19.13757 -19.13757 -19.13757 -19.11889 -19.11889 -19.11888 -19.11886 -1.03599 -1.02676 -1.02676 -1.02306 -1.00756 -1.00349 -1.00348 -0.99548 -0.55572 -0.55572 -0.55261 -0.55043 -0.53194 -0.52620 -0.52618 -0.52563 -0.45791 -0.42579 -0.42051 -0.42051 -0.39247 -0.38976 -0.38975 -0.36138 -0.33837 -0.33836 -0.33611 -0.33429 -0.32349 -0.31703 -0.31702 -0.31688 -0.00516 0.02812 0.02813 0.03031 0.08013 0.08770 0.08770 0.08962 0.10459 0.10787 0.13950 0.13950 0.14656 0.15034 0.15034 0.15110 0.16267 0.18126 0.18231 0.18232 0.19735 0.20915 0.22607 0.22608 0.22729 0.23231 0.23704 0.23704 0.24311 0.25135 0.25136 0.26259 0.26593 0.27533 0.27533 0.28524 0.28525 0.28575 0.28605 0.28926 0.30078 0.38521 0.38523 0.43293 0.43815 0.44524 0.44524 0.45607 0.47285 0.47536 0.49927 0.50376 0.50463 0.50464 0.51078 0.51162 0.53538 0.53539 0.56004 0.57017 0.57344 0.57344 0.60604 0.60605 0.62170 0.63487 0.65022 0.65023 0.66082 0.67869 0.67871 0.69557 0.69558 0.70753 0.70791 0.78317 0.78318 0.78376 0.81824 0.82997 0.82998 0.83467 0.83729 0.85910 0.87175 0.87176 0.87589 0.88127 0.90411 0.90411 0.91141 0.91957 0.91958 0.92292 0.92680 0.95024 0.95179 0.96509 0.97492 0.97493 0.97617 1.00276 1.00968 1.02021 1.02022 1.02594 1.03614 1.03616 1.04377 1.04653 1.05794 1.09779 1.09782 1.10093 1.10462 1.10463 1.15076 1.15077 1.16829 1.16830 1.17905 1.18233 1.19083 1.19733 1.21121 1.22845 1.22846 1.23240 1.26387 1.26461 1.26462 1.29266 1.34415 1.34782 1.36645 1.36647 1.37176 1.38542 1.40022 1.40290 1.40293 1.42392 1.43555 1.45251 1.45252 1.45435 1.47968 1.47968 1.48890 1.50374 1.50375 1.52874 1.54349 1.57147 1.57148 1.60915 1.66148 1.66717 1.66719 1.70577 1.72859 1.74647 1.74650 1.76302 1.80007 1.83807 1.83809 1.93769 1.97971 1.99871 1.99876 2.02374 2.06181 2.06185 2.10849 2.13053 2.15727 2.16655 2.16661 2.18374 2.23850 2.28706 2.28709 2.29241 2.67618 2.67621 2.71138 2.71513 2.74000 2.74001 2.75894 2.80841 2.84474 2.86505 2.87125 2.87128 2.99026 3.01512 3.03108 3.03111 3.04408 3.14100 3.14102 3.17817 3.20456 3.20457 3.20832 3.21805 3.26836 3.27005 3.27493 3.27494 3.30712 3.34480 3.34482 3.38064 3.38877 3.40168 3.41259 3.41260 3.41455 3.42124 3.42125 3.45532 3.45532 3.46525 3.48001 3.48098 3.48479 3.49647 3.49649 3.50047 3.52030 3.52045 3.52046 3.53055 3.56488 3.56769 3.56770 3.59770 3.77703 3.77987 3.81283 3.81347 3.81348 3.81556 3.97720 3.97723 4.02826 4.04073 4.04073 4.06801 4.14047 4.14294 4.15009 4.15010 4.18829 4.18833 4.19821 4.20900 4.25186 4.29015 4.30654 4.30657 4.32426 4.32427 4.32967 4.34777 4.36885 4.37147 4.37703 4.37703 4.62166 4.64392 4.64465 4.64467 4.67433 4.67436 4.75687 4.76066 4.82525 4.84579 4.85196 4.85198 4.86823 4.87586 4.87589 4.87775 5.07070 5.07863 5.07864 5.08629 5.12366 5.12496 5.12499 5.14646 5.17683 5.17687 5.18060 5.21841 5.22618 5.24092 5.24985 5.25127 5.25128 5.28316 5.29983 5.29987 5.31887 5.33379 5.33380 5.34032 5.36292 5.36562 5.36566 5.38557 5.39395 5.39828 5.41510 5.41512 5.45325 5.45328 5.48287 5.49307 5.50727 5.50730 5.51477 5.52509 5.53607 5.54915 5.54917 5.57546 5.59583 5.59609 5.60876 5.60877 5.63422 5.66116 5.66117 5.66576 5.74929 5.74931 5.75842 5.76440 5.77403 5.77404 5.79678 5.79966 5.83008 5.86528 5.86532 5.87871 6.93174 6.93415 6.93474 6.93479 6.99802 6.99930 7.01681 7.02067 7.02069 7.03016 7.05266 7.05267 7.10974 7.10974 7.13221 7.19799 14.34132 14.34943 14.34944 14.35113 14.39465 14.39512 14.39520 14.39522 14.40093 14.41030 14.41890 14.41890 14.42213 14.44669 14.44670 14.45483 14.45483 14.46348 14.48146 14.48959 14.49312 14.49314 14.49579 14.50951 14.65555 14.66773 14.66774 14.68642 14.68868 14.69456 14.69457 14.71204 15.03668 15.03669 15.03726 15.04346 15.07730 15.08254 15.08498 15.08499 50.01260 50.01408 50.02991 50.02993 50.06837 50.06837 50.08284 50.09670 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 -0.730760 0.461351 0.268656 0.461459 0.326478 -0.652725 0.326489 -0.652737 0.326982 0.326998 0.326480 -0.730836 0.268645 -0.652693 0.326946 -0.730855 0.268646 0.461474 -0.652746 0.326505 0.326980 -0.730853 0.268648 0.461470 -0.00000 0.0000 -0.0001 -0.0007 0.0007 -48.7641 -48.7655 -53.6172 0.0000 0.0009 0.0002 1.6182 1.6168 -3.2350 0.0000 0.0009 0.0002 0.0093 -0.0033 -0.0042 0.0110 0.0325 -4.9577 -0.0136 -0.0252 4.9535 -45.6281 -651.1490 -651.1659 -621.9724 6.0845 -0.0072 -6.0790 0.0051 0.0132 0.0014 -179.0212 -200.7278 -200.7325 0.0029 0.0118 0.0017 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-198 LAMSABHI 04-May-2023 0 Single Point 8h2O-solo CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8394925 RMSD=1.621e-09 Dipole=0.0000232,-0.0000285,-0.0002804 Quadrupole=1.202878,1.2020445,-2.4049225,0.0001458,0.0260797,0.000096 PG=C01 [X(H16O8)] 0 1.3586771782 1.5638986083 -1.3284690659 0 1.4099237579 1.6316520762 -0.3354432942 0 1.9398302692 2.237052481 -1.6943156191 0 -1.4042736912 -1.6317476498 -0.3565182936 0 -1.5356263634 0.3126437904 -1.5345914179 0 1.2522379334 1.4627107015 1.3277419083 0 0.301488606 1.5466100503 1.5258357356 0 -1.2713586447 -1.4635803864 1.3088925747 0 -1.4937500956 -0.5364269332 1.5117783605 0 1.4716039443 0.5354976299 1.533645875 0 -0.3236111719 -1.5474866362 1.5208680311 0 -1.3385262704 -1.5638325259 -1.3486909247 0 -1.914172359 -2.2370725636 -1.7229940528 0 -1.4532622413 1.2618814739 -1.3287722476 0 -0.524633287 1.4828485909 -1.5263727723 0 -1.5734350762 1.3482395142 1.3273498728 0 -2.2494128359 1.9265574971 1.6924842604 0 -1.6339241391 1.4068355728 0.3342387252 0 1.4730465868 -1.2618663243 -1.3076557031 0 1.5583835689 -0.3125527579 -1.5119034095 0 0.5474095609 -1.4827802269 -1.5189053249 0 1.5541426241 -1.3489599478 1.3499278397 0 2.2247109354 -1.9273330809 1.7248190207 0 1.6292286572 -1.4073058696 0.3577985282