Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF24 gas EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 35 35 238 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(H14O7)] C1[X(H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.5296,.1147,-1.979;-.5679,-.0258,-2.9259;-.1163,-.6852,-1.5897;2.3506,.4276,-.1489;-1.1544,-1.1591,1.5284;-1.9009,-.885,.964;-2.7769,.2892,-.2525;-2.1206,.2755,-.9683;-.5407,-1.5936,.9182;-2.5768,1.0938,.2331;2.7704,-.4679,-.0276;3.0816,-.4908,.8787;.681,-1.8961,-.6;1.5335,-1.4376,-.349;.9149,-2.7603,-.9426;1.3626,1.7371,-.3336;.7666,1.7386,.4444;.7849,1.4958,-1.0691;-.4201,1.4004,1.7018;-.6197,.4327,1.741;-.3324,1.7015,2.6065; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071357/Gau-27827.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071357/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF24/ #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 7H2O-solo/ CONF24 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 3 4 4 5 5 5 6 7 7 11 11 13 13 16 16 17 19 19 2 3 8 13 11 16 6 9 20 7 8 10 12 14 14 15 17 18 19 20 21 0.958 0.9809 1.8918 1.7555 0.9965 1.6508 0.9752 0.9684 1.6926 1.9042 0.9711 0.9609 0.9584 1.6042 1.0 0.9586 0.98 0.966 1.7617 0.9888 0.9575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 5 6 6 8 1 4 4 12 3 3 14 4 4 17 17 17 20 1 1 1 5 5 5 6 7 7 7 8 11 11 11 13 13 13 16 16 16 19 19 19 3 8 8 9 20 20 7 8 10 10 7 12 14 14 14 15 15 17 18 18 20 21 21 106.8327 120.4595 102.2165 104.2706 92.8741 107.5095 153.5444 98.7052 95.6089 104.0975 164.4217 105.87 101.1828 115.1702 102.2636 122.0862 107.1659 106.0445 104.1807 103.9532 110.6183 123.5222 106.7793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 11 11 16 5 1 11 11 16 5 3 4 14 17 20 3 4 14 17 20 13 16 13 19 19 13 16 13 19 19 4 3 18 1 1 4 3 18 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 170.9368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.7654 169.9834 168.944 170.8348 171.511 173.949 180.0983 173.7334 172.6093 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 2 2 8 8 2 3 6 6 9 9 4 4 12 12 12 12 14 14 9 20 5 5 6 10 4 4 18 18 1 1 1 1 1 1 5 5 5 5 11 11 11 11 11 11 11 11 5 5 6 6 7 7 16 16 16 16 13 13 13 13 8 8 19 19 19 19 13 13 13 13 16 16 16 16 6 6 7 7 8 8 19 19 19 19 14 15 14 15 7 7 17 21 17 21 3 15 3 15 17 18 17 18 7 7 8 10 1 1 20 21 20 21 108.1905 -11.6247 -122.0591 118.1256 158.3892 40.2866 -93.3606 125.6476 11.2081 -129.7838 24.8795 153.4082 136.9983 -94.4731 -47.6464 -155.2233 70.3886 -37.1884 -82.6718 26.2093 58.5032 -46.7232 -23.3188 74.7522 -39.9267 87.1697 66.6379 -166.2658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 245 A 238 A 364 245 395.3546719437 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.73D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 25 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00186 0.00252 0.00349 0.00503 0.00706 0.00881 0.01358 0.01426 0.01694 0.01812 0.01973 0.02535 0.02605 0.02944 0.03424 0.03763 0.03888 0.04709 0.05189 0.05382 0.05931 0.06066 0.06402 0.06841 0.07678 0.07850 0.08513 0.09052 0.09431 0.09752 0.10176 0.10498 0.11504 0.11708 0.12610 0.13136 0.14008 0.15457 0.17457 0.21215 0.44417 0.45372 0.47835 0.49264 0.50765 0.51005 0.52232 0.54003 0.54610 0.55494 0.55872 0.55910 0.56094 0.57378 0.64938 0.73922 -2.75906523e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 1.81777 1.85538 3.63996 3.41565 1.87754 3.20794 1.84585 1.83700 3.27531 3.65088 1.83708 1.82766 1.81597 3.15693 1.87969 1.81774 1.84792 1.83544 3.45368 1.87147 1.81650 1.86716 2.16531 1.85022 1.82354 1.60344 1.95131 2.59861 1.74634 1.63256 1.82188 2.79707 1.86902 1.77782 2.19493 1.80162 2.16248 1.87163 1.92910 1.82274 1.82529 1.86035 2.20883 1.87430 2.92048 2.90515 2.88672 2.92508 2.86588 2.94700 3.09525 3.13899 3.00983 2.95691 1.78947 -0.34709 -2.08144 2.06518 2.77608 0.60999 -1.62638 2.14764 0.18571 -2.32345 0.57005 2.85727 2.63952 -1.35645 -1.05323 -2.96561 1.24563 -0.66675 -1.55825 0.41560 1.24799 -0.58975 -0.38894 1.29230 -0.65946 1.54213 1.22070 -2.86090 -0.00002 -0.00001 0.00003 -0.00000 -0.00004 0.00001 0.00003 -0.00003 0.00001 -0.00002 -0.00004 0.00002 -0.00004 -0.00001 -0.00001 -0.00001 -0.00004 -0.00002 0.00001 -0.00001 -0.00003 0.00002 0.00000 -0.00004 -0.00002 -0.00004 -0.00003 -0.00001 0.00000 -0.00003 -0.00000 0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00000 0.00018 0.00002 0.00024 -0.00008 0.00003 0.00001 0.00089 0.00003 0.00000 0.00003 0.00022 -0.00004 0.00001 0.00003 0.00005 -0.00019 0.00003 0.00001 -0.00006 0.00030 -0.00059 -0.00012 0.00015 -0.00055 -0.00038 0.00052 0.00003 0.00000 -0.00083 0.00004 -0.00011 -0.00022 -0.00012 -0.00016 0.00007 -0.00053 -0.00024 0.00001 0.00001 -0.00012 0.00007 0.00000 0.00014 -0.00006 0.00059 0.00034 0.00064 0.00018 0.00013 0.00045 0.00020 -0.00060 -0.00027 -0.00066 -0.00034 0.00153 0.00198 0.00048 0.00070 0.00043 0.00066 -0.00012 -0.00037 -0.00034 -0.00059 -0.00025 -0.00000 -0.00051 -0.00026 -0.00046 -0.00101 0.00140 0.00133 -0.00214 -0.00196 -0.00011 -0.00000 -0.00034 -0.00024 -0.00003 -0.00001 0.00056 -0.00006 -0.00006 0.00013 0.00006 -0.00003 0.00017 -0.00045 -0.00005 0.00003 -0.00005 -0.00002 0.00000 -0.00001 -0.00005 -0.00002 0.00023 -0.00002 -0.00003 0.00012 -0.00003 -0.00022 -0.00023 -0.00030 -0.00027 0.00016 -0.00013 -0.00017 -0.00003 0.00018 0.00016 -0.00010 -0.00023 0.00022 0.00011 -0.00007 -0.00008 0.00003 0.00006 0.00003 0.00010 0.00004 -0.00034 0.00005 0.00013 -0.00016 0.00024 0.00006 -0.00024 -0.00032 -0.00018 -0.00005 0.00044 0.00035 0.00045 0.00036 0.00017 0.00024 -0.00008 -0.00029 -0.00042 -0.00064 -0.00047 -0.00032 -0.00037 -0.00022 0.00056 0.00051 0.00022 0.00017 0.00039 -0.00002 -0.00022 -0.00014 -0.00009 -0.00031 -0.00017 -0.00002 -0.00019 -0.00004 -0.00000 0.00002 0.00056 0.00012 -0.00004 0.00038 -0.00002 0.00000 0.00018 0.00044 -0.00002 0.00003 -0.00002 0.00020 -0.00004 0.00000 -0.00003 0.00002 0.00004 0.00000 -0.00002 0.00006 0.00027 -0.00081 -0.00035 -0.00016 -0.00082 -0.00022 0.00040 -0.00014 -0.00003 -0.00065 0.00020 -0.00021 -0.00044 0.00010 -0.00006 -0.00000 -0.00061 -0.00021 0.00007 0.00004 -0.00002 0.00011 -0.00034 0.00019 0.00007 0.00043 0.00058 0.00070 -0.00007 -0.00020 0.00027 0.00015 -0.00015 0.00008 -0.00022 0.00002 0.00170 0.00222 0.00040 0.00041 0.00001 0.00002 -0.00059 -0.00069 -0.00071 -0.00081 0.00032 0.00051 -0.00028 -0.00009 -0.00007 -0.00102 0.00118 0.00118 -0.00223 -0.00227 -0.00028 -0.00003 -0.00053 -0.00028 1.81777 1.85540 3.64052 3.41577 1.87750 3.20832 1.84583 1.83701 3.27549 3.65131 1.83706 1.82768 1.81595 3.15712 1.87965 1.81774 1.84789 1.83546 3.45372 1.87147 1.81649 1.86722 2.16558 1.84941 1.82319 1.60329 1.95049 2.59839 1.74674 1.63242 1.82185 2.79642 1.86923 1.77761 2.19449 1.80172 2.16242 1.87163 1.92850 1.82253 1.82536 1.86039 2.20882 1.87441 2.92014 2.90534 2.88680 2.92551 2.86646 2.94770 3.09519 3.13879 3.01010 2.95705 1.78931 -0.34702 -2.08166 2.06519 2.77779 0.61221 -1.62599 2.14805 0.18572 -2.32343 0.56946 2.85658 2.63881 -1.35726 -1.05291 -2.96510 1.24535 -0.66684 -1.55832 0.41457 1.24916 -0.58856 -0.39116 1.29003 -0.65973 1.54210 1.22017 -2.86117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000019 0.001417 0.000519 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.300873e-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 1 1 1 3 4 4 5 5 5 6 7 7 11 11 13 13 16 16 17 19 19 2 3 8 13 11 16 6 9 20 7 8 10 12 14 14 15 17 18 19 20 21 0.9619 0.9818 1.9262 1.8075 0.9936 1.6976 0.9768 0.9721 1.7332 1.932 0.9721 0.9672 0.961 1.6706 0.9947 0.9619 0.9779 0.9713 1.8276 0.9903 0.9613 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 2 2 3 6 6 9 5 6 6 8 1 4 4 12 3 3 14 4 4 17 17 17 20 1 1 1 5 5 5 6 7 7 7 8 11 11 11 13 13 13 16 16 16 19 19 19 3 8 8 9 20 20 7 8 10 10 7 12 14 14 14 15 15 17 18 18 20 21 21 106.9803 124.0631 106.0099 104.4814 91.8704 111.802 148.8893 100.058 93.5389 104.3859 160.2604 107.0872 101.8614 125.7602 103.2252 123.9009 107.2365 110.5295 104.4353 104.5813 106.5904 126.5569 107.3897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A24 A25 A26 A27 A28 A29 A30 A31 A32 1 11 11 16 5 1 11 11 16 3 4 14 17 20 3 4 14 17 13 16 13 19 19 13 16 13 19 4 3 18 1 1 4 3 18 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 167.3311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 166.4528 165.397 167.5947 164.2028 168.8508 177.345 179.8507 172.4504 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 2 2 8 8 2 3 6 6 9 9 4 4 12 12 12 12 14 14 9 20 5 5 6 10 4 4 18 1 1 1 1 1 1 5 5 5 5 11 11 11 11 11 11 11 11 5 5 6 6 7 7 16 16 16 13 13 13 13 8 8 19 19 19 19 13 13 13 13 16 16 16 16 6 6 7 7 8 8 19 19 19 14 15 14 15 7 7 17 21 17 21 3 15 3 15 17 18 17 18 7 7 8 10 1 1 20 21 20 102.5289 -19.8871 -119.258 118.3261 159.0579 34.95 -93.1849 123.0509 10.6405 -133.1237 32.6615 163.7093 151.2335 -77.7187 -60.3457 -169.9171 71.3693 -38.2021 -89.281 23.812 71.5043 -33.7902 -22.2844 74.0432 -37.7841 88.3576 69.9411 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0186890744 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.5296,.1147,-1.979;-.5679,-.0258,-2.9259;-.1163,-.6852,-1.5897;2.3506,.4276,-.1489;-1.1544,-1.1591,1.5284;-1.9009,-.885,.964;-2.7769,.2892,-.2525;-2.1207,.2755,-.9683;-.5407,-1.5936,.9182;-2.5768,1.0938,.2331;2.7704,-.4679,-.0276;3.0816,-.4908,.8787;.681,-1.8961,-.6;1.5335,-1.4376,-.349;.9149,-2.7604,-.9426;1.3626,1.7371,-.3336;.7666,1.7386,.4444;.7849,1.4958,-1.0691;-.4201,1.4004,1.7018;-.6197,.4327,1.741;-.3324,1.7015,2.6065; 0.000000 0.958007 0.000000 0.980911 1.556987 0.000000 3.426759 4.053971 3.065885 0.000000 3.783547 4.633524 3.320373 4.197165 0.000000 3.397202 4.200743 3.121813 4.586521 0.975159 0.000000 2.839245 3.482183 3.133005 5.130341 2.810984 1.904169 0.000000 1.891787 2.516763 2.307896 4.548220 3.037328 2.264665 0.971130 0.000000 3.363370 4.151609 2.700877 3.685562 0.968422 1.534391 3.148945 3.090096 0.000000 3.169091 3.907482 3.541374 4.986887 2.962595 2.215133 0.960883 1.523471 3.440575 0.000000 3.877883 4.443014 3.289497 0.996481 4.278232 4.793545 5.603224 5.035902 3.622850 5.576747 0.000000 4.644772 5.292435 4.044401 1.560096 4.337339 4.998744 6.017421 5.573313 3.786614 5.911484 0.958432 0.000000 2.722267 3.235396 1.755455 2.896662 2.905560 3.183498 4.105258 3.563852 1.972057 4.499715 2.594828 3.150246 0.000000 3.053391 3.612445 2.197159 2.046076 3.290491 3.718118 4.644397 4.083054 2.435666 4.862291 1.604186 2.190852 1.000049 0.000000 3.380312 3.689147 2.405906 3.585283 3.598903 3.883382 4.837835 4.293200 2.634887 5.331880 3.087990 3.628006 0.958620 1.576367 0.000000 2.986694 3.681709 3.103646 1.650774 4.265036 4.382823 4.386129 3.830420 4.035226 4.031608 2.633987 3.064037 3.706228 3.179333 4.560563 0.000000 3.192194 4.031467 3.285054 2.140023 3.641716 3.777346 3.891333 3.531617 3.610665 3.411566 3.017742 3.243178 3.782757 3.362377 4.710225 0.979999 0.000000 2.112670 2.755535 2.416611 2.106987 4.190110 4.124929 3.848213 3.152994 3.905286 3.627435 2.980567 3.607754 3.425850 3.111932 4.260068 0.965953 1.532966 0.000000 3.900420 4.844707 3.908394 3.471056 2.668392 2.821308 3.257025 3.359501 3.097181 2.627237 4.081772 4.064032 4.168670 4.009544 5.107536 2.726538 1.761732 3.023082 0.000000 3.734717 4.689694 3.549181 3.520573 1.692636 1.995364 2.940793 3.101289 2.188425 2.557626 3.928347 3.911015 3.549053 3.535879 4.444382 3.151960 2.303997 3.316641 0.988837 0.000000 4.856319 5.800552 4.832258 4.051340 3.165594 3.442051 4.017973 4.243856 3.708276 3.322642 4.612152 4.409858 4.924578 4.697883 5.836087 3.393827 2.425663 3.847176 0.957543 1.562489 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.2057,-1.2941,1.5819;.0722,-2.0196,2.193;-.2162,-1.5544,.7355;-2.285,.66,.27;1.2705,-.0719,-1.8369;1.9371,-.3749,-1.1928;2.7138,-.4616,.5436;1.9502,-.8146,1.0288;.5234,-.6746,-1.7087;2.6794,.4842,.7092;-2.7674,.1563,-.4418;-2.9249,.7857,-1.1473;-.9571,-1.6567,-.8527;-1.7054,-.9972,-.7809;-1.3307,-2.4731,-1.1887;-1.2138,1.3223,1.3372;-.5001,1.7179,.7944;-.7933,.5595,1.7546;.838,2.0646,-.2978;.9423,1.3393,-.9619;.9322,2.8904,-.7733; 1.3885687 0.9792639 0.9132275 -19.14874 -19.14862 -19.13425 -19.13047 -19.12044 -19.11884 -19.11792 -1.04867 -1.03558 -1.02814 -1.02371 -1.01362 -1.00426 -1.00125 -0.57458 -0.56049 -0.54928 -0.54601 -0.53293 -0.53012 -0.52645 -0.45320 -0.43327 -0.42666 -0.40093 -0.39722 -0.39111 -0.37018 -0.35001 -0.34344 -0.33653 -0.33118 -0.32349 -0.31412 -0.30876 -0.01085 0.02568 0.02769 0.04298 0.06608 0.08184 0.09483 0.10361 0.10733 0.12729 0.13423 0.14017 0.14914 0.15656 0.15953 0.16660 0.16851 0.18582 0.19377 0.19872 0.20877 0.21990 0.22221 0.23232 0.23734 0.24407 0.25156 0.25576 0.25784 0.26272 0.26747 0.27975 0.28254 0.29776 0.30825 0.31734 0.37183 0.38012 0.40697 0.43385 0.44614 0.45675 0.48779 0.50828 0.51306 0.52832 0.54112 0.54413 0.55565 0.56188 0.58051 0.60555 0.61568 0.62401 0.63843 0.64957 0.88025 0.91770 0.94324 0.95778 0.96585 0.97359 0.98323 0.99195 1.01592 1.02100 1.02716 1.03893 1.04355 1.05564 1.06798 1.07107 1.08026 1.08669 1.09454 1.10161 1.11824 1.20676 1.24302 1.25046 1.25248 1.28812 1.29269 1.30045 1.31745 1.32846 1.33972 1.36857 1.39118 1.40072 1.40851 1.42394 1.44103 1.45421 1.46342 1.49406 1.51870 1.55248 1.57573 1.59608 1.60062 1.63001 1.65097 1.67087 1.69151 1.70172 1.72722 1.75643 1.77056 1.78823 1.79729 1.83378 2.00465 2.01272 2.02747 2.04265 2.05496 2.12825 2.18580 2.25535 2.28857 2.29568 2.31764 2.33470 2.41413 2.44253 2.48183 2.48994 2.51320 2.56124 2.57665 2.64592 2.65775 2.67732 2.68782 2.70934 2.73242 2.77320 2.80305 2.84472 3.05595 3.06200 3.08574 3.10372 3.11432 3.12111 3.12499 3.13616 3.14825 3.15418 3.16797 3.18998 3.20806 3.22360 3.28057 3.29788 3.30774 3.32086 3.33848 3.35509 3.36040 3.64060 3.67222 3.69770 3.70828 3.73298 3.75811 3.76728 3.87122 3.89602 3.90468 3.91237 3.91916 3.92777 3.94630 4.96865 4.98550 4.99706 5.00382 5.02307 5.03389 5.05709 5.35338 5.36001 5.39954 5.41164 5.42404 5.45568 5.48920 5.64330 5.65003 5.66690 5.67531 5.68250 5.69171 5.70671 49.86610 49.88387 49.89903 49.90644 49.92134 49.94309 49.95730 1-A. -1.8663 -1.1936 -0.5159 2.2746 -57.7597 -34.5162 -47.4791 6.4948 7.0541 -6.8261 -11.1747 12.0688 -0.8941 6.4948 7.0541 -6.8261 -12.5411 -9.5973 16.8069 -4.3197 14.5709 -15.0158 -11.9915 -14.1076 -12.9955 4.4867 -998.0977 -356.5771 -428.3285 28.9805 24.2017 51.9556 -43.4492 41.5344 -36.3129 -207.0645 -208.6691 -116.4337 -6.7009 15.8793 14.2501 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.4907,.0795,-2.0211;-.4907,.0006,-2.9798;-.1019,-.7488,-1.6652;2.3347,.4137,-.1266;-1.1392,-1.1893,1.4904;-1.8746,-.9008,.9158;-2.6635,.4638,-.2013;-2.0659,.4227,-.967;-.5051,-1.6061,.8828;-2.3161,1.189,.336;2.8075,-.4594,-.0904;3.3745,-.4415,.6853;.6949,-1.9687,-.5957;1.5603,-1.5369,-.3633;.89,-2.8716,-.8642;1.2158,1.6759,-.318;.6273,1.7335,.4609;.6375,1.3794,-1.0399;-.6075,1.4315,1.774;-.7034,.4489,1.8514;-.5942,1.79,2.6658; 0.000000 0.961922 0.000000 0.981826 1.562341 0.000000 3.418179 4.036585 3.107323 0.000000 3.789671 4.671140 3.350836 4.153657 0.000000 3.391444 4.231290 3.134845 4.531307 0.976782 0.000000 2.860105 3.557494 3.189822 4.998977 2.813885 1.931961 0.000000 1.926183 2.590569 2.391099 4.480153 3.081635 2.309446 0.972139 0.000000 3.357805 4.183536 2.718497 3.628140 0.972100 1.540769 3.180945 3.158238 0.000000 3.181033 3.967270 3.558435 4.737586 2.893799 2.213263 0.967153 1.532198 3.375119 0.000000 3.859631 4.408908 3.320898 0.993551 4.313741 4.809267 5.549412 5.029599 3.638069 5.399058 0.000000 4.747242 5.344906 4.207674 1.572159 4.645562 5.274164 6.169470 5.751086 4.055473 5.929809 0.960971 0.000000 2.762787 3.311758 1.807483 2.929964 2.885084 3.166653 4.165526 3.671429 1.938512 4.461573 2.645042 3.339684 0.000000 3.093234 3.662869 2.253672 2.111939 3.293109 3.720102 4.676447 4.165834 2.413227 4.790165 1.670573 2.364449 0.994688 0.000000 3.457450 3.825097 2.476232 3.663880 3.534406 3.833447 4.918457 4.427262 2.569025 5.311101 3.177116 3.805132 0.961906 1.575340 0.000000 2.891565 3.578239 3.070831 1.697569 4.126217 4.208533 4.065842 3.572236 3.895505 3.624690 2.672980 3.185868 3.692063 3.231458 4.591682 0.000000 3.185336 4.011436 3.348711 2.236579 3.567034 3.661457 3.588884 3.318231 3.551594 2.995926 3.141006 3.511083 3.850664 3.499297 4.799138 0.977877 0.000000 1.981304 2.633890 2.338156 2.155728 4.019670 3.915977 3.526752 2.868625 3.730430 3.263864 2.998633 3.712546 3.377970 3.132751 4.262114 0.971273 1.542024 0.000000 4.030450 4.965873 4.103332 3.647591 2.689259 2.789591 3.010861 3.264607 3.167346 2.246261 4.325918 4.533150 4.344377 4.251895 5.264906 2.785725 1.827608 3.077421 0.000000 3.895907 4.856617 3.763315 3.625445 1.733220 2.017094 2.838237 3.130569 2.280471 2.333398 4.113598 4.333766 3.713296 3.737952 4.575894 3.145588 2.313979 3.320129 0.990337 0.000000 4.990372 5.923318 5.044337 4.274424 3.248860 3.455759 3.776342 4.151198 3.836765 2.958648 4.922204 4.965136 5.140783 4.988533 6.032767 3.491708 2.521294 3.926539 0.961252 1.572831 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.049,-1.3262,1.6025;-.3141,-1.9621,2.2738;-.5164,-1.5716,.7747;-2.1321,1.0345,.2716;1.164,-.3399,-1.8497;1.7733,-.7339,-1.1958;2.5459,-.7015,.5746;1.7792,-.9871,1.0997;.3155,-.7871,-1.6917;2.5286,.2639,.6297;-2.771,.5928,-.3481;-3.0988,1.2703,-.9457;-1.2748,-1.5262,-.8654;-1.9249,-.7766,-.7948;-1.7386,-2.2693,-1.2628;-.8361,1.4386,1.2907;-.0707,1.7473,.7662;-.5492,.5898,1.6658;1.3536,1.8971,-.3691;1.2327,1.2052,-1.0672;1.6546,2.6979,-.8075; 1.3861126 0.9767072 0.9113304 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 4.15D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 -7.34276734e-01 -4.69581705e-01 -2.02988852e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 -0.000986082 0.003801308 0.003654379 -0.000115079 -0.000444573 -0.003949326 0.001152557 -0.002715674 -0.000160376 0.000519779 0.001191261 0.000527785 0.000484111 0.001059012 0.001837377 -0.002664830 -0.000737632 -0.001613295 -0.001479566 -0.003369833 0.001613534 0.001997296 0.000641576 -0.002947607 0.001972330 -0.002462780 -0.002255804 0.000290702 0.004064367 0.001561466 0.000462946 -0.000920247 -0.001535687 0.002623403 0.000085487 0.003083357 -0.003248411 0.001705641 0.001574229 0.001244148 -0.000898653 -0.000450346 0.000506622 -0.003192835 -0.000916912 0.001907171 0.000681138 -0.000075242 -0.001332764 0.000718896 0.000759447 -0.002911006 -0.000376147 -0.003058219 -0.000116259 0.001780189 -0.002810511 -0.000314346 -0.002187793 0.001570090 0.000007277 0.001577294 0.003591659 0.004064367 0.001959735 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.322789509568 -535.322790623481 -0.000001113913 -535.322790600889 0.000000022592 -535.322790651918 -0.000000051029 -535.322790652117 -0.000000000199 -535.322790652225 -0.000000000108 -535.322790652215 0.000000000010 -535.322790652 7 5.336087606587e+02 -2.055456040077e+03 5.919178423070e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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) PT4473.500S Mon Apr 24 09:14:49 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.705711 0.293501 0.389360 0.410962 -0.654114 0.345678 -0.612599 0.364239 0.354098 0.268378 -0.671076 0.265118 -0.769961 0.430064 0.305542 -0.657938 0.393671 0.302086 -0.718112 0.381873 0.284941 -0.00000 -19.15237 -19.15224 -19.13336 -19.13275 -19.11621 -19.11363 -19.11323 -1.04806 -1.03598 -1.02611 -1.02102 -1.00631 -1.00028 -0.99653 -0.57546 -0.56231 -0.55156 -0.54401 -0.52853 -0.52372 -0.52095 -0.45163 -0.43378 -0.42177 -0.39996 -0.39273 -0.38736 -0.36674 -0.35116 -0.34507 -0.33419 -0.33177 -0.31955 -0.31237 -0.30191 -0.01020 0.02549 0.02716 0.04173 0.07242 0.08397 0.09624 0.10405 0.11192 0.12645 0.13198 0.13649 0.14943 0.15790 0.16100 0.16926 0.17421 0.18467 0.19563 0.20109 0.20945 0.21986 0.22468 0.23668 0.24336 0.24615 0.24721 0.25570 0.25725 0.25806 0.26427 0.27131 0.27574 0.28712 0.30147 0.30900 0.35830 0.38714 0.41246 0.43523 0.45147 0.45685 0.48767 0.50670 0.51289 0.52708 0.53507 0.54729 0.55756 0.56457 0.59018 0.60315 0.60758 0.62360 0.63801 0.65185 0.89255 0.91641 0.94687 0.95491 0.96279 0.96836 0.98683 1.00217 1.00369 1.01480 1.01771 1.03564 1.04563 1.04830 1.05569 1.06276 1.07042 1.07552 1.08328 1.11022 1.11796 1.20139 1.24931 1.25875 1.26441 1.27935 1.28619 1.30669 1.31817 1.34273 1.34898 1.36876 1.37763 1.39230 1.41754 1.43465 1.44374 1.45519 1.46313 1.47716 1.53247 1.55924 1.57144 1.58966 1.60146 1.60800 1.64798 1.67228 1.69007 1.70809 1.72575 1.75686 1.76638 1.79548 1.80990 1.84166 2.00609 2.01136 2.02723 2.03054 2.07179 2.17068 2.19223 2.25356 2.27153 2.29385 2.29757 2.30708 2.39084 2.39560 2.46750 2.47161 2.48950 2.50181 2.57605 2.63703 2.64439 2.65288 2.66861 2.69060 2.71553 2.75134 2.81788 2.83093 3.05615 3.05866 3.07053 3.10281 3.11557 3.12030 3.12438 3.13497 3.14377 3.15451 3.16833 3.19306 3.20181 3.22955 3.27966 3.29698 3.30651 3.32152 3.33262 3.35128 3.36809 3.66048 3.67944 3.69015 3.70165 3.72338 3.74126 3.77002 3.87422 3.89449 3.89673 3.90592 3.91638 3.92582 3.94047 4.96336 4.97949 4.99246 5.00892 5.01735 5.03986 5.06761 5.34690 5.36389 5.38528 5.39625 5.41728 5.45465 5.48737 5.62252 5.62748 5.65076 5.65285 5.66946 5.69195 5.70644 49.85788 49.88131 49.89731 49.90923 49.91472 49.94003 49.94505 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.700303 0.299105 0.369211 0.400301 -0.641995 0.326817 -0.620195 0.357466 0.357351 0.292254 -0.678890 0.275805 -0.736996 0.408553 0.308189 -0.654953 0.389824 0.309020 -0.725818 0.372786 0.292467 -0.00000 -1.06856014e+00 -3.16760986e-01 -2.22557682e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7160 -0.8051 -0.5657 2.8888 -53.0673 -35.6068 -47.5183 9.0600 5.4796 -7.6901 -7.6698 9.7907 -2.1208 9.0600 5.4796 -7.6901 -23.2223 -5.3660 19.4121 -8.7177 18.6520 -20.8062 -13.7903 -13.7042 -14.0123 2.1841 -941.0318 -389.5953 -427.5107 34.5333 28.3244 65.5808 -43.8598 30.1244 -45.7533 -177.0254 -203.3850 -118.1933 -10.8024 8.9016 24.8505 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -535.3227907 1.594E-9 3.251E-5 -8.0124369,0.9061909,7.1062461,-4.5447244,4.0997894,6.5901428 C01 [X(H14O7)] 0.9017974 -0.6240997 -0.2982469 0.000063324 -0.000006129 -0.000054159 0.000002320 0.000015513 0.000021234 -0.000035592 0.000006327 0.000019704 0.000012058 -0.000051297 -0.000020751 0.000028383 -0.000080620 0.000069385 -0.000005669 0.000045231 -0.000047017 0.000008601 0.000003288 -0.000047396 -0.000058163 -0.000033408 0.000049741 -0.000032482 0.000041994 -0.000012661 0.000021144 -0.000002495 0.000023787 0.000027089 0.000069743 0.000047374 -0.000027714 -0.000028850 -0.000032906 -0.000004137 0.000015420 -0.000020548 0.000001038 -0.000022901 0.000021722 0.000008432 0.000009823 0.000007266 -0.000061753 -0.000004275 0.000001285 0.000036173 0.000001137 -0.000037146 0.000016453 0.000005631 0.000015554 0.000003148 -0.000003429 0.000050343 0.000004226 0.000025133 -0.000029777 -0.000006880 -0.000005835 -0.000025035 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.4907,.0795,-2.0211;-.4907,.0006,-2.9798;-.1019,-.7488,-1.6652;2.3347,.4137,-.1266;-1.1392,-1.1893,1.4904;-1.8746,-.9008,.9158;-2.6635,.4638,-.2013;-2.0659,.4227,-.967;-.5051,-1.6061,.8828;-2.3161,1.189,.336;2.8075,-.4594,-.0904;3.3745,-.4415,.6853;.6949,-1.9687,-.5957;1.5603,-1.5369,-.3633;.89,-2.8716,-.8642;1.2157,1.6759,-.318;.6273,1.7335,.4609;.6375,1.3794,-1.0399;-.6075,1.4315,1.774;-.7034,.4489,1.8514;-.5942,1.79,2.6658; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF24 gas EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.4907,.0795,-2.0211;-.4907,.0006,-2.9798;-.1019,-.7488,-1.6652;2.3347,.4137,-.1266;-1.1392,-1.1893,1.4904;-1.8746,-.9008,.9158;-2.6635,.4638,-.2013;-2.0659,.4227,-.967;-.5051,-1.6061,.8828;-2.3161,1.189,.336;2.8075,-.4594,-.0904;3.3745,-.4415,.6853;.6949,-1.9687,-.5957;1.5603,-1.5369,-.3633;.89,-2.8716,-.8642;1.2158,1.6759,-.318;.6273,1.7335,.4609;.6375,1.3794,-1.0399;-.6075,1.4315,1.774;-.7034,.4489,1.8514;-.5942,1.79,2.6658; Optimization 7H2O-solo/ CONF24 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF24/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 1 1 1 3 4 4 5 5 5 6 7 7 11 11 13 13 16 16 17 19 19 2 3 8 13 11 16 6 9 20 7 8 10 12 14 14 15 17 18 19 20 21 0.9619 0.9818 1.9262 1.8075 0.9936 1.6976 0.9768 0.9721 1.7332 1.932 0.9721 0.9672 0.961 1.6706 0.9947 0.9619 0.9779 0.9713 1.8276 0.9903 0.9613 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 5 6 6 8 1 4 4 12 3 3 14 4 4 17 17 17 20 1 1 1 5 5 5 6 7 7 7 8 11 11 11 13 13 13 16 16 16 19 19 19 3 8 8 9 20 20 7 8 10 10 7 12 14 14 14 15 15 17 18 18 20 21 21 106.9803 124.0631 106.0099 104.4814 91.8704 111.802 148.8893 100.058 93.5389 104.3859 160.2604 107.0872 101.8614 125.7602 103.2252 123.9009 107.2365 110.5295 104.4353 104.5813 106.5904 126.5569 107.3897 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 11 11 16 5 1 11 11 16 5 3 4 14 17 20 3 4 14 17 20 13 16 13 19 19 13 16 13 19 19 4 3 18 1 1 4 3 18 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 167.3311 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 166.4528 165.397 167.5947 164.2028 168.8508 177.345 179.8507 172.4504 169.4184 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 2 2 8 8 2 3 6 6 9 9 4 4 12 12 12 12 14 14 9 20 5 5 6 10 4 4 18 18 1 1 1 1 1 1 5 5 5 5 11 11 11 11 11 11 11 11 5 5 6 6 7 7 16 16 16 16 13 13 13 13 8 8 19 19 19 19 13 13 13 13 16 16 16 16 6 6 7 7 8 8 19 19 19 19 14 15 14 15 7 7 17 21 17 21 3 15 3 15 17 18 17 18 7 7 8 10 1 1 20 21 20 21 102.5289 -19.8871 -119.258 118.3261 159.0579 34.95 -93.1849 123.0509 10.6405 -133.1237 32.6615 163.7093 151.2335 -77.7187 -60.3457 -169.9171 71.3693 -38.2021 -89.281 23.812 71.5043 -33.7902 -22.2844 74.0432 -37.7841 88.3576 69.9411 -163.9172 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00047 0.00099 0.00155 0.00191 0.00220 0.00419 0.00436 0.00542 0.00615 0.00712 0.00823 0.00962 0.01061 0.01143 0.01326 0.01383 0.01429 0.01564 0.01610 0.01767 0.01973 0.02059 0.02161 0.02197 0.02281 0.02473 0.02731 0.02919 0.03146 0.03530 0.03743 0.04283 0.05991 0.06445 0.06980 0.07757 0.08075 0.08701 0.09619 0.11569 0.11893 0.34290 0.38532 0.42701 0.43433 0.45959 0.47007 0.47906 0.48820 0.48973 0.49679 0.51608 0.53060 0.54112 0.54209 0.54345 0.54464 Angle between quadratic step and forces= 77.35 degrees. 1 2 3 0.00197388 0.00001377 0.00000000 0.00001600 0.00000166 0.00000166 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 1.81777 1.85538 3.63996 3.41565 1.87754 3.20794 1.84585 1.83700 3.27531 3.65088 1.83708 1.82766 1.81597 3.15693 1.87969 1.81774 1.84792 1.83544 3.45368 1.87147 1.81650 1.86716 2.16531 1.85022 1.82354 1.60344 1.95131 2.59861 1.74634 1.63256 1.82188 2.79707 1.86902 1.77782 2.19493 1.80162 2.16248 1.87163 1.92910 1.82274 1.82529 1.86035 2.20883 1.87430 2.92048 2.90515 2.88672 2.92508 2.86588 2.94700 3.09525 3.13899 3.00983 2.95691 1.78947 -0.34709 -2.08144 2.06518 2.77608 0.60999 -1.62638 2.14764 0.18571 -2.32345 0.57005 2.85727 2.63952 -1.35645 -1.05323 -2.96561 1.24563 -0.66675 -1.55825 0.41560 1.24799 -0.58975 -0.38894 1.29230 -0.65946 1.54213 1.22070 -2.86090 -0.00002 -0.00001 0.00003 -0.00000 -0.00004 0.00001 0.00003 -0.00003 0.00001 -0.00002 -0.00004 0.00002 -0.00004 -0.00001 -0.00001 -0.00001 -0.00004 -0.00002 0.00001 -0.00001 -0.00003 0.00002 0.00000 -0.00004 -0.00002 -0.00004 -0.00003 -0.00001 0.00000 -0.00003 -0.00000 0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00004 0.00467 -0.00009 -0.00018 0.00107 0.00015 -0.00002 0.00125 -0.00120 -0.00021 0.00012 -0.00007 0.00023 0.00002 -0.00001 -0.00023 0.00001 0.00200 -0.00009 -0.00005 0.00015 0.00146 -0.00205 -0.00056 -0.00125 -0.00188 0.00103 0.00139 -0.00180 -0.00008 -0.00209 0.00010 -0.00086 -0.00203 0.00099 0.00019 -0.00018 -0.00068 0.00046 0.00008 0.00083 0.00172 0.00006 -0.00079 0.00013 0.00025 -0.00090 -0.00001 0.00046 -0.00081 -0.00024 -0.00090 -0.00071 -0.00144 -0.00204 -0.00074 -0.00134 0.01087 0.01155 0.00004 -0.00368 -0.00112 -0.00484 -0.00151 -0.00073 -0.00344 -0.00266 0.00501 0.00494 0.00170 0.00163 0.00284 0.00043 0.00163 0.00192 -0.01128 -0.01281 -0.00011 0.00249 -0.00004 0.00256 -0.00005 -0.00004 0.00467 -0.00009 -0.00018 0.00107 0.00015 -0.00002 0.00125 -0.00120 -0.00021 0.00012 -0.00007 0.00023 0.00002 -0.00001 -0.00023 0.00001 0.00200 -0.00009 -0.00005 0.00015 0.00146 -0.00205 -0.00056 -0.00125 -0.00188 0.00103 0.00138 -0.00180 -0.00008 -0.00209 0.00009 -0.00086 -0.00203 0.00099 0.00019 -0.00018 -0.00068 0.00046 0.00009 0.00083 0.00172 0.00005 -0.00079 0.00013 0.00025 -0.00090 -0.00000 0.00045 -0.00081 -0.00024 -0.00090 -0.00071 -0.00144 -0.00204 -0.00074 -0.00135 0.01087 0.01155 0.00004 -0.00368 -0.00112 -0.00483 -0.00151 -0.00073 -0.00344 -0.00266 0.00502 0.00494 0.00170 0.00163 0.00284 0.00043 0.00163 0.00192 -0.01128 -0.01281 -0.00011 0.00249 -0.00004 0.00256 1.81772 1.85534 3.64463 3.41556 1.87736 3.20901 1.84600 1.83698 3.27656 3.64968 1.83687 1.82778 1.81590 3.15716 1.87971 1.81773 1.84769 1.83545 3.45567 1.87138 1.81645 1.86731 2.16677 1.84817 1.82298 1.60219 1.94943 2.59964 1.74773 1.63076 1.82179 2.79498 1.86912 1.77695 2.19290 1.80261 2.16267 1.87145 1.92842 1.82320 1.82537 1.86118 2.21055 1.87435 2.91969 2.90528 2.88697 2.92418 2.86588 2.94746 3.09444 3.13874 3.00893 2.95620 1.78803 -0.34914 -2.08218 2.06383 2.78695 0.62154 -1.62635 2.14397 0.18459 -2.32828 0.56854 2.85654 2.63608 -1.35911 -1.04822 -2.96067 1.24733 -0.66512 -1.55541 0.41603 1.24962 -0.58783 -0.40022 1.27949 -0.65957 1.54462 1.22067 -2.85833 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000019 0.006984 0.001975 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.177234e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 394.6252902440 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0186437847 0.000000 0.961922 0.000000 0.981826 1.562341 0.000000 3.418179 4.036585 3.107323 0.000000 3.789671 4.671140 3.350836 4.153657 0.000000 3.391444 4.231290 3.134845 4.531307 0.976782 0.000000 2.860105 3.557494 3.189822 4.998977 2.813885 1.931961 0.000000 1.926183 2.590569 2.391099 4.480153 3.081635 2.309446 0.972139 0.000000 3.357805 4.183536 2.718497 3.628140 0.972100 1.540769 3.180945 3.158238 0.000000 3.181033 3.967270 3.558435 4.737586 2.893799 2.213263 0.967153 1.532198 3.375119 0.000000 3.859631 4.408908 3.320898 0.993551 4.313741 4.809267 5.549412 5.029599 3.638069 5.399058 0.000000 4.747242 5.344906 4.207674 1.572159 4.645562 5.274164 6.169470 5.751086 4.055473 5.929809 0.960971 0.000000 2.762787 3.311758 1.807483 2.929964 2.885084 3.166653 4.165526 3.671429 1.938512 4.461573 2.645042 3.339684 0.000000 3.093234 3.662869 2.253672 2.111939 3.293109 3.720102 4.676447 4.165834 2.413227 4.790165 1.670573 2.364449 0.994688 0.000000 3.457450 3.825097 2.476232 3.663880 3.534406 3.833447 4.918457 4.427262 2.569025 5.311101 3.177116 3.805132 0.961906 1.575340 0.000000 2.891565 3.578239 3.070831 1.697569 4.126217 4.208533 4.065842 3.572236 3.895505 3.624690 2.672980 3.185868 3.692063 3.231458 4.591682 0.000000 3.185336 4.011436 3.348711 2.236579 3.567034 3.661457 3.588884 3.318231 3.551594 2.995926 3.141006 3.511083 3.850664 3.499297 4.799138 0.977877 0.000000 1.981304 2.633890 2.338156 2.155728 4.019670 3.915977 3.526752 2.868625 3.730430 3.263864 2.998633 3.712546 3.377970 3.132751 4.262114 0.971273 1.542024 0.000000 4.030450 4.965873 4.103332 3.647591 2.689259 2.789591 3.010861 3.264607 3.167346 2.246261 4.325918 4.533150 4.344377 4.251895 5.264906 2.785725 1.827608 3.077421 0.000000 3.895907 4.856617 3.763315 3.625445 1.733220 2.017094 2.838237 3.130569 2.280471 2.333398 4.113598 4.333766 3.713296 3.737952 4.575894 3.145588 2.313979 3.320129 0.990337 0.000000 4.990372 5.923318 5.044337 4.274424 3.248860 3.455759 3.776342 4.151198 3.836765 2.958648 4.922204 4.965136 5.140783 4.988533 6.032767 3.491708 2.521294 3.926539 0.961252 1.572831 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.049,-1.3262,1.6025;-.3141,-1.9621,2.2738;-.5164,-1.5716,.7747;-2.1321,1.0345,.2716;1.164,-.3399,-1.8497;1.7733,-.7339,-1.1958;2.5459,-.7015,.5746;1.7792,-.9871,1.0997;.3155,-.7871,-1.6917;2.5286,.2639,.6297;-2.771,.5928,-.3481;-3.0988,1.2703,-.9457;-1.2748,-1.5262,-.8654;-1.9249,-.7766,-.7948;-1.7386,-2.2693,-1.2628;-.8361,1.4386,1.2907;-.0707,1.7473,.7662;-.5492,.5898,1.6658;1.3536,1.8971,-.3691;1.2327,1.2052,-1.0672;1.6546,2.6979,-.8075; 1.3861126 0.9767072 0.9113304 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 4.15D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.322790652202 -535.322790652 1 5.336087644560e+02 -2.055456039398e+03 5.919178378300e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6385 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068000. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 3.04D+01 1.34D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.08D-14 1.52D-09 XBig12= 1.49D+00 2.40D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.50D-02 1.63D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 4.12D-05 7.89D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 4.62D-08 1.84D-05. 34 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 3.24D-11 5.23D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 1.94D-14 2.26D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 352 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 62.956 0.808 62.102 1.642 -0.259 59.125 71.043 1.758 74.258 1.908 -1.122 70.376 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1720.800S Mon Apr 24 09:18:25 2023 -19.15237 -19.15224 -19.13336 -19.13275 -19.11621 -19.11363 -19.11323 -1.04806 -1.03598 -1.02611 -1.02102 -1.00631 -1.00028 -0.99653 -0.57546 -0.56231 -0.55156 -0.54401 -0.52853 -0.52372 -0.52095 -0.45163 -0.43378 -0.42177 -0.39996 -0.39273 -0.38736 -0.36674 -0.35116 -0.34507 -0.33419 -0.33177 -0.31955 -0.31237 -0.30191 -0.01020 0.02549 0.02716 0.04173 0.07242 0.08397 0.09624 0.10405 0.11192 0.12645 0.13198 0.13649 0.14943 0.15790 0.16100 0.16926 0.17421 0.18467 0.19563 0.20109 0.20945 0.21986 0.22468 0.23668 0.24336 0.24615 0.24721 0.25570 0.25725 0.25806 0.26427 0.27131 0.27574 0.28712 0.30147 0.30900 0.35830 0.38714 0.41246 0.43523 0.45147 0.45685 0.48767 0.50670 0.51289 0.52708 0.53507 0.54729 0.55756 0.56457 0.59018 0.60315 0.60758 0.62360 0.63801 0.65185 0.89255 0.91641 0.94687 0.95491 0.96279 0.96836 0.98683 1.00217 1.00369 1.01480 1.01771 1.03564 1.04563 1.04830 1.05569 1.06276 1.07042 1.07552 1.08328 1.11022 1.11796 1.20139 1.24931 1.25875 1.26441 1.27935 1.28619 1.30669 1.31817 1.34273 1.34898 1.36876 1.37763 1.39230 1.41754 1.43465 1.44374 1.45519 1.46313 1.47716 1.53247 1.55924 1.57144 1.58966 1.60146 1.60800 1.64798 1.67228 1.69007 1.70809 1.72575 1.75686 1.76638 1.79548 1.80990 1.84166 2.00609 2.01136 2.02723 2.03054 2.07179 2.17068 2.19223 2.25356 2.27153 2.29385 2.29757 2.30708 2.39084 2.39560 2.46750 2.47161 2.48950 2.50181 2.57605 2.63703 2.64439 2.65288 2.66861 2.69060 2.71553 2.75134 2.81788 2.83093 3.05615 3.05866 3.07053 3.10281 3.11557 3.12030 3.12438 3.13497 3.14377 3.15451 3.16833 3.19306 3.20181 3.22955 3.27966 3.29698 3.30651 3.32152 3.33262 3.35128 3.36809 3.66048 3.67944 3.69015 3.70165 3.72338 3.74126 3.77002 3.87422 3.89449 3.89673 3.90592 3.91638 3.92582 3.94047 4.96336 4.97949 4.99246 5.00892 5.01735 5.03986 5.06761 5.34690 5.36389 5.38528 5.39625 5.41728 5.45465 5.48737 5.62252 5.62748 5.65076 5.65285 5.66946 5.69195 5.70644 49.85788 49.88131 49.89731 49.90923 49.91472 49.94003 49.94505 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.700303 0.299105 0.369211 0.400301 -0.641995 0.326817 -0.620195 0.357466 0.357351 0.292254 -0.678890 0.275805 -0.736996 0.408553 0.308189 -0.654953 0.389824 0.309020 -0.725818 0.372786 0.292467 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 O O O O O O O -0.031987 0.042173 0.029525 -0.002784 -0.020254 0.043891 -0.060565 -0.00000 -1.06856050e+00 -3.16760923e-01 -2.22557445e-01 6.29560968e+01 8.07843146e-01 6.21021631e+01 1.64208314e+00 -2.59264594e-01 5.91251055e+01 -4.9035 -3.9520 -0.0007 0.0005 0.0008 4.2249 52.7722 61.1627 77.0889 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 52.7701 61.1620 77.0887 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -535.3227907 1.281E-9 3.251E-5 0.1768219 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0.1326526 0.2526109 0.3218745 -0.0108493 0.0050504 -0.0225705 0.2992067 0.0491705 0.005588 -0.0180485 0.17654 62.4632953|-1.6584903|61.4046849|0.5295417|1.8101285|60.3153853 0.000063325 -0.000006131 -0.000054156 0.000002322 0.000015512 0.000021234 -0.000035595 0.000006329 0.000019703 0.000012061 -0.000051301 -0.000020752 0.000028379 -0.000080632 0.000069420 -0.000005684 0.000045246 -0.000047034 0.000008570 0.000003273 -0.000047399 -0.000058144 -0.000033415 0.000049722 -0.000032460 0.000041989 -0.000012682 0.000021160 -0.000002478 0.000023810 0.000027078 0.000069738 0.000047376 -0.000027717 -0.000028850 -0.000032910 -0.000004174 0.000015422 -0.000020549 0.000001078 -0.000022867 0.000021736 0.000008433 0.000009799 0.000007258 -0.000061758 -0.000004279 0.000001282 0.000036174 0.000001137 -0.000037149 0.000016458 0.000005634 0.000015560 0.000003147 -0.000003430 0.000050347 0.000004226 0.000025141 -0.000029780 -0.000006881 -0.000005837 -0.000025038 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.4907,.0795,-2.0211;-.4907,.0006,-2.9798;-.1019,-.7488,-1.6652;2.3347,.4137,-.1266;-1.1392,-1.1893,1.4904;-1.8746,-.9008,.9158;-2.6635,.4638,-.2013;-2.0659,.4227,-.967;-.5051,-1.6061,.8828;-2.3161,1.189,.336;2.8075,-.4594,-.0904;3.3745,-.4415,.6853;.6949,-1.9687,-.5957;1.5603,-1.5369,-.3633;.89,-2.8716,-.8642;1.2157,1.6759,-.318;.6273,1.7335,.4609;.6375,1.3794,-1.0399;-.6075,1.4315,1.774;-.7034,.4489,1.8514;-.5942,1.79,2.6658; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=readoutput=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.4907,.0795,-2.0211;-.4907,.0006,-2.9798;-.1019,-.7488,-1.6652;2.3347,.4137,-.1266;-1.1392,-1.1893,1.4904;-1.8746,-.9008,.9158;-2.6635,.4638,-.2013;-2.0659,.4227,-.967;-.5051,-1.6061,.8828;-2.3161,1.189,.336;2.8075,-.4594,-.0904;3.3745,-.4415,.6853;.6949,-1.9687,-.5957;1.5603,-1.5369,-.3633;.89,-2.8716,-.8642;1.2158,1.6759,-.318;.6273,1.7335,.4609;.6375,1.3794,-1.0399;-.6075,1.4315,1.774;-.7034,.4489,1.8514;-.5942,1.79,2.6658; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-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 7H2O-solo/ CONF24 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 394.6252902440 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0186437847 0.000000 0.961922 0.000000 0.981826 1.562341 0.000000 3.418179 4.036585 3.107323 0.000000 3.789671 4.671140 3.350836 4.153657 0.000000 3.391444 4.231290 3.134845 4.531307 0.976782 0.000000 2.860105 3.557494 3.189822 4.998977 2.813885 1.931961 0.000000 1.926183 2.590569 2.391099 4.480153 3.081635 2.309446 0.972139 0.000000 3.357805 4.183536 2.718497 3.628140 0.972100 1.540769 3.180945 3.158238 0.000000 3.181033 3.967270 3.558435 4.737586 2.893799 2.213263 0.967153 1.532198 3.375119 0.000000 3.859631 4.408908 3.320898 0.993551 4.313741 4.809267 5.549412 5.029599 3.638069 5.399058 0.000000 4.747242 5.344906 4.207674 1.572159 4.645562 5.274164 6.169470 5.751086 4.055473 5.929809 0.960971 0.000000 2.762787 3.311758 1.807483 2.929964 2.885084 3.166653 4.165526 3.671429 1.938512 4.461573 2.645042 3.339684 0.000000 3.093234 3.662869 2.253672 2.111939 3.293109 3.720102 4.676447 4.165834 2.413227 4.790165 1.670573 2.364449 0.994688 0.000000 3.457450 3.825097 2.476232 3.663880 3.534406 3.833447 4.918457 4.427262 2.569025 5.311101 3.177116 3.805132 0.961906 1.575340 0.000000 2.891565 3.578239 3.070831 1.697569 4.126217 4.208533 4.065842 3.572236 3.895505 3.624690 2.672980 3.185868 3.692063 3.231458 4.591682 0.000000 3.185336 4.011436 3.348711 2.236579 3.567034 3.661457 3.588884 3.318231 3.551594 2.995926 3.141006 3.511083 3.850664 3.499297 4.799138 0.977877 0.000000 1.981304 2.633890 2.338156 2.155728 4.019670 3.915977 3.526752 2.868625 3.730430 3.263864 2.998633 3.712546 3.377970 3.132751 4.262114 0.971273 1.542024 0.000000 4.030450 4.965873 4.103332 3.647591 2.689259 2.789591 3.010861 3.264607 3.167346 2.246261 4.325918 4.533150 4.344377 4.251895 5.264906 2.785725 1.827608 3.077421 0.000000 3.895907 4.856617 3.763315 3.625445 1.733220 2.017094 2.838237 3.130569 2.280471 2.333398 4.113598 4.333766 3.713296 3.737952 4.575894 3.145588 2.313979 3.320129 0.990337 0.000000 4.990372 5.923318 5.044337 4.274424 3.248860 3.455759 3.776342 4.151198 3.836765 2.958648 4.922204 4.965136 5.140783 4.988533 6.032767 3.491708 2.521294 3.926539 0.961252 1.572831 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.049,-1.3262,1.6025;-.3141,-1.9621,2.2738;-.5164,-1.5716,.7747;-2.1321,1.0345,.2716;1.164,-.3399,-1.8497;1.7733,-.7339,-1.1958;2.5459,-.7015,.5746;1.7792,-.9871,1.0997;.3155,-.7871,-1.6917;2.5286,.2639,.6297;-2.771,.5928,-.3481;-3.0988,1.2703,-.9457;-1.2748,-1.5262,-.8654;-1.9249,-.7766,-.7948;-1.7386,-2.2693,-1.2628;-.8361,1.4386,1.2907;-.0707,1.7473,.7662;-.5492,.5898,1.6658;1.3536,1.8971,-.3691;1.2327,1.2052,-1.0672;1.6546,2.6979,-.8075; 1.3861126 0.9767072 0.9113304 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 4.15D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.322790652207 -535.322790652 1 5.336087587701e+02 -2.055456037855e+03 5.919178419737e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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. PT26.300S Mon Apr 24 09:18:28 2023 -19.15237 -19.15224 -19.13336 -19.13275 -19.11621 -19.11363 -19.11323 -1.04806 -1.03598 -1.02611 -1.02102 -1.00631 -1.00028 -0.99653 -0.57546 -0.56231 -0.55156 -0.54401 -0.52853 -0.52372 -0.52095 -0.45163 -0.43378 -0.42177 -0.39996 -0.39273 -0.38736 -0.36674 -0.35116 -0.34507 -0.33419 -0.33177 -0.31955 -0.31237 -0.30191 -0.01020 0.02549 0.02716 0.04173 0.07242 0.08397 0.09624 0.10405 0.11192 0.12645 0.13198 0.13649 0.14943 0.15790 0.16100 0.16926 0.17421 0.18467 0.19563 0.20109 0.20945 0.21986 0.22468 0.23668 0.24336 0.24615 0.24721 0.25570 0.25725 0.25806 0.26427 0.27131 0.27574 0.28712 0.30147 0.30900 0.35830 0.38714 0.41246 0.43523 0.45147 0.45685 0.48767 0.50670 0.51289 0.52708 0.53507 0.54729 0.55756 0.56457 0.59018 0.60315 0.60758 0.62360 0.63801 0.65185 0.89255 0.91641 0.94687 0.95491 0.96279 0.96836 0.98683 1.00217 1.00369 1.01480 1.01771 1.03564 1.04563 1.04830 1.05569 1.06276 1.07042 1.07552 1.08328 1.11022 1.11796 1.20139 1.24931 1.25875 1.26441 1.27935 1.28619 1.30669 1.31817 1.34273 1.34898 1.36876 1.37763 1.39230 1.41754 1.43465 1.44374 1.45519 1.46313 1.47716 1.53247 1.55924 1.57144 1.58966 1.60146 1.60800 1.64798 1.67228 1.69007 1.70809 1.72575 1.75686 1.76638 1.79548 1.80990 1.84166 2.00609 2.01136 2.02723 2.03054 2.07179 2.17068 2.19223 2.25356 2.27153 2.29385 2.29757 2.30708 2.39084 2.39560 2.46750 2.47161 2.48950 2.50181 2.57605 2.63703 2.64439 2.65288 2.66861 2.69060 2.71553 2.75134 2.81788 2.83093 3.05615 3.05866 3.07053 3.10281 3.11557 3.12030 3.12438 3.13497 3.14377 3.15451 3.16833 3.19306 3.20181 3.22955 3.27966 3.29698 3.30651 3.32152 3.33262 3.35128 3.36809 3.66048 3.67944 3.69015 3.70165 3.72338 3.74126 3.77002 3.87422 3.89449 3.89673 3.90592 3.91638 3.92582 3.94047 4.96336 4.97949 4.99246 5.00892 5.01735 5.03986 5.06761 5.34690 5.36389 5.38528 5.39625 5.41728 5.45465 5.48737 5.62252 5.62748 5.65076 5.65285 5.66946 5.69195 5.70644 49.85788 49.88131 49.89731 49.90923 49.91472 49.94003 49.94505 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.700303 0.299105 0.369211 0.400301 -0.641995 0.326817 -0.620195 0.357466 0.357351 0.292254 -0.678890 0.275805 -0.736996 0.408553 0.308189 -0.654953 0.389824 0.309020 -0.725818 0.372786 0.292467 -0.00000 -2.7160 -0.8051 -0.5657 2.8888 -53.0673 -35.6068 -47.5183 9.0600 5.4796 -7.6901 -7.6698 9.7907 -2.1208 9.0600 5.4796 -7.6901 -23.2223 -5.3660 19.4121 -8.7177 18.6520 -20.8062 -13.7903 -13.7042 -14.0123 2.1841 -941.0318 -389.5953 -427.5107 34.5333 28.3244 65.5808 -43.8598 30.1244 -45.7533 -177.0255 -203.3850 -118.1933 -10.8024 8.9016 24.8505 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF24 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3227907 RMSD=1.945e-09 Dipole=0.9017972,-0.6240998,-0.2982468 Quadrupole=-8.0124365,0.9061904,7.1062461,-4.5447237,4.0997895,6.5901426 PG=C01 [X(H14O7)] 0 -0.4907472392 0.0795158938 -2.0211475584 0 -0.4906748767 0.0005685393 -2.9798240838 0 -0.1018935084 -0.7487823811 -1.6652016979 0 2.33469998 0.4136796424 -0.1266473949 0 -1.1392483417 -1.1893368303 1.4904137144 0 -1.8745824291 -0.9008283169 0.9158269866 0 -2.6634684365 0.4637780209 -0.20130456 0 -2.0659221742 0.4227446898 -0.9670125978 0 -0.5051273122 -1.6061476504 0.8828470972 0 -2.3160538795 1.1890178852 0.3360185082 0 2.8074885986 -0.4594172439 -0.0903597226 0 3.3744792145 -0.4414627589 0.6853105673 0 0.6949472625 -1.9687273006 -0.5957281585 0 1.560315531 -1.536864452 -0.3632709841 0 0.8900094294 -2.8715759312 -0.8642009032 0 1.2157497113 1.6758518209 -0.3179947953 0 0.6273296016 1.7335113211 0.4609019727 0 0.6374949197 1.3794225125 -1.0398831388 0 -0.6074991197 1.43153142 1.7739740145 0 -0.7033986495 0.4488923627 1.8513746354 0 -0.5942480928 1.7900234819 2.6657776985 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.4907,.0795,-2.0211;-.4907,.0006,-2.9798;-.1019,-.7488,-1.6652;2.3347,.4137,-.1266;-1.1392,-1.1893,1.4904;-1.8746,-.9008,.9158;-2.6635,.4638,-.2013;-2.0659,.4227,-.967;-.5051,-1.6061,.8828;-2.3161,1.189,.336;2.8075,-.4594,-.0904;3.3745,-.4415,.6853;.6949,-1.9687,-.5957;1.5603,-1.5369,-.3633;.89,-2.8716,-.8642;1.2158,1.6759,-.318;.6273,1.7335,.4609;.6375,1.3794,-1.0399;-.6075,1.4315,1.774;-.7034,.4489,1.8514;-.5942,1.79,2.6658; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-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 7H2O-solo/ CONF24 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 394.6252902440 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0186437847 0.000000 0.961922 0.000000 0.981826 1.562341 0.000000 3.418179 4.036585 3.107323 0.000000 3.789671 4.671140 3.350836 4.153657 0.000000 3.391444 4.231290 3.134845 4.531307 0.976782 0.000000 2.860105 3.557494 3.189822 4.998977 2.813885 1.931961 0.000000 1.926183 2.590569 2.391099 4.480153 3.081635 2.309446 0.972139 0.000000 3.357805 4.183536 2.718497 3.628140 0.972100 1.540769 3.180945 3.158238 0.000000 3.181033 3.967270 3.558435 4.737586 2.893799 2.213263 0.967153 1.532198 3.375119 0.000000 3.859631 4.408908 3.320898 0.993551 4.313741 4.809267 5.549412 5.029599 3.638069 5.399058 0.000000 4.747242 5.344906 4.207674 1.572159 4.645562 5.274164 6.169470 5.751086 4.055473 5.929809 0.960971 0.000000 2.762787 3.311758 1.807483 2.929964 2.885084 3.166653 4.165526 3.671429 1.938512 4.461573 2.645042 3.339684 0.000000 3.093234 3.662869 2.253672 2.111939 3.293109 3.720102 4.676447 4.165834 2.413227 4.790165 1.670573 2.364449 0.994688 0.000000 3.457450 3.825097 2.476232 3.663880 3.534406 3.833447 4.918457 4.427262 2.569025 5.311101 3.177116 3.805132 0.961906 1.575340 0.000000 2.891565 3.578239 3.070831 1.697569 4.126217 4.208533 4.065842 3.572236 3.895505 3.624690 2.672980 3.185868 3.692063 3.231458 4.591682 0.000000 3.185336 4.011436 3.348711 2.236579 3.567034 3.661457 3.588884 3.318231 3.551594 2.995926 3.141006 3.511083 3.850664 3.499297 4.799138 0.977877 0.000000 1.981304 2.633890 2.338156 2.155728 4.019670 3.915977 3.526752 2.868625 3.730430 3.263864 2.998633 3.712546 3.377970 3.132751 4.262114 0.971273 1.542024 0.000000 4.030450 4.965873 4.103332 3.647591 2.689259 2.789591 3.010861 3.264607 3.167346 2.246261 4.325918 4.533150 4.344377 4.251895 5.264906 2.785725 1.827608 3.077421 0.000000 3.895907 4.856617 3.763315 3.625445 1.733220 2.017094 2.838237 3.130569 2.280471 2.333398 4.113598 4.333766 3.713296 3.737952 4.575894 3.145588 2.313979 3.320129 0.990337 0.000000 4.990372 5.923318 5.044337 4.274424 3.248860 3.455759 3.776342 4.151198 3.836765 2.958648 4.922204 4.965136 5.140783 4.988533 6.032767 3.491708 2.521294 3.926539 0.961252 1.572831 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.049,-1.3262,1.6025;-.3141,-1.9621,2.2738;-.5164,-1.5716,.7747;-2.1321,1.0345,.2716;1.164,-.3399,-1.8497;1.7733,-.7339,-1.1958;2.5459,-.7015,.5746;1.7792,-.9871,1.0997;.3155,-.7871,-1.6917;2.5286,.2639,.6297;-2.771,.5928,-.3481;-3.0988,1.2703,-.9457;-1.2748,-1.5262,-.8654;-1.9249,-.7766,-.7948;-1.7386,-2.2693,-1.2628;-.8361,1.4386,1.2907;-.0707,1.7473,.7662;-.5492,.5898,1.6658;1.3536,1.8971,-.3691;1.2327,1.2052,-1.0672;1.6546,2.6979,-.8075; 1.3861126 0.9767072 0.9113304 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 4.15D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.322790652207 -535.322790652 1 5.336087587701e+02 -2.055456037855e+03 5.919178419737e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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 7.1597 173.17 0.0329 0.000 35 36 0.69655 -535.059678132 2 Singlet-A 7.3959 167.64 0.0339 0.000 34 36 0.69593 3 Singlet-A 7.5982 163.18 0.0460 0.000 33 36 0.68789 35 38 -0.10040 4 Singlet-A 7.8476 157.99 0.0528 0.000 31 36 -0.32307 32 36 0.57499 5 Singlet-A 7.9184 156.58 0.0100 0.000 30 36 -0.17486 31 36 0.54351 31 37 0.12020 32 36 0.28103 32 37 0.19033 35 37 0.10813 6 Singlet-A 8.0454 154.11 0.0253 0.000 29 38 -0.10479 30 36 0.60395 31 36 0.19084 35 37 -0.21804 7 Singlet-A 8.1063 152.95 0.0299 0.000 30 36 0.23499 35 37 0.64002 8 Singlet-A 8.2114 150.99 0.0974 0.000 29 36 0.61857 30 38 -0.13605 34 38 0.12585 35 38 -0.15176 9 Singlet-A 8.2714 149.90 0.0042 0.000 29 36 0.14757 33 36 0.10327 35 38 0.66879 10 Singlet-A 8.3768 148.01 0.0186 0.000 29 36 0.10883 31 36 0.10448 32 36 0.10570 32 37 -0.10872 34 37 0.62301 34 38 -0.19466 11 Singlet-A 8.4298 147.08 0.0050 0.000 32 36 0.14344 33 37 0.15783 34 37 0.17177 34 38 0.58747 34 39 -0.16056 12 Singlet-A 8.5487 145.03 0.0251 0.000 33 37 0.62960 34 37 -0.17224 34 38 -0.13881 13 Singlet-A 8.6505 143.33 0.0075 0.000 31 36 -0.11181 31 37 0.28069 31 39 -0.11427 32 36 -0.16915 32 37 0.46852 33 37 0.16268 34 37 0.14008 34 39 0.15325 35 39 0.10491 14 Singlet-A 8.6876 142.71 0.0013 0.000 28 36 0.13696 31 37 -0.14353 31 38 0.20532 31 39 -0.14095 32 38 -0.15111 32 39 0.18407 33 38 0.31276 34 38 0.21724 34 39 0.27667 35 39 -0.27313 15 Singlet-A 8.7193 142.19 0.0208 0.000 31 37 -0.10550 32 37 -0.11177 33 37 -0.12093 33 38 0.17003 34 39 0.12922 35 39 0.59806 16 Singlet-A 8.7575 141.57 0.0036 0.000 31 38 -0.14657 31 39 0.11267 32 38 0.13776 32 39 -0.11142 33 38 0.56800 34 39 -0.26238 17 Singlet-A 8.8478 140.13 0.0133 0.000 28 36 0.64911 33 38 -0.13776 18 Singlet-A 8.8948 139.39 0.0183 0.000 31 38 -0.29858 31 39 0.17631 32 38 0.30686 32 39 -0.11051 34 39 0.48998 19 Singlet-A 9.0269 137.35 0.0039 0.000 30 38 -0.15968 31 37 0.48263 31 38 0.11907 31 39 0.12877 32 37 -0.33615 32 38 -0.17103 32 39 -0.12344 34 39 0.10775 20 Singlet-A 9.0734 136.65 0.0045 0.000 27 36 -0.14263 29 36 0.15315 29 37 0.11332 29 38 -0.13456 30 36 -0.13364 30 38 0.52638 30 39 0.11609 31 38 -0.15979 32 37 -0.13059 32 38 -0.15761 PT1520.900S Mon Apr 24 09:21:39 2023 -19.15237 -19.15224 -19.13336 -19.13275 -19.11621 -19.11363 -19.11323 -1.04806 -1.03598 -1.02611 -1.02102 -1.00631 -1.00028 -0.99653 -0.57546 -0.56231 -0.55156 -0.54401 -0.52853 -0.52372 -0.52095 -0.45163 -0.43378 -0.42177 -0.39996 -0.39273 -0.38736 -0.36674 -0.35116 -0.34507 -0.33419 -0.33177 -0.31955 -0.31237 -0.30191 -0.01020 0.02549 0.02716 0.04173 0.07242 0.08397 0.09624 0.10405 0.11192 0.12645 0.13198 0.13649 0.14943 0.15790 0.16100 0.16926 0.17421 0.18467 0.19563 0.20109 0.20945 0.21986 0.22468 0.23668 0.24336 0.24615 0.24721 0.25570 0.25725 0.25806 0.26427 0.27131 0.27574 0.28712 0.30147 0.30900 0.35830 0.38714 0.41246 0.43523 0.45147 0.45685 0.48767 0.50670 0.51289 0.52708 0.53507 0.54729 0.55756 0.56457 0.59018 0.60315 0.60758 0.62360 0.63801 0.65185 0.89255 0.91641 0.94687 0.95491 0.96279 0.96836 0.98683 1.00217 1.00369 1.01480 1.01771 1.03564 1.04563 1.04830 1.05569 1.06276 1.07042 1.07552 1.08328 1.11022 1.11796 1.20139 1.24931 1.25875 1.26441 1.27935 1.28619 1.30669 1.31817 1.34273 1.34898 1.36876 1.37763 1.39230 1.41754 1.43465 1.44374 1.45519 1.46313 1.47716 1.53247 1.55924 1.57144 1.58966 1.60146 1.60800 1.64798 1.67228 1.69007 1.70809 1.72575 1.75686 1.76638 1.79548 1.80990 1.84166 2.00609 2.01136 2.02723 2.03054 2.07179 2.17068 2.19223 2.25356 2.27153 2.29385 2.29757 2.30708 2.39084 2.39560 2.46750 2.47161 2.48950 2.50181 2.57605 2.63703 2.64439 2.65288 2.66861 2.69060 2.71553 2.75134 2.81788 2.83093 3.05615 3.05866 3.07053 3.10281 3.11557 3.12030 3.12438 3.13497 3.14377 3.15451 3.16833 3.19306 3.20181 3.22955 3.27966 3.29698 3.30651 3.32152 3.33262 3.35128 3.36809 3.66048 3.67944 3.69015 3.70165 3.72338 3.74126 3.77002 3.87422 3.89449 3.89673 3.90592 3.91638 3.92582 3.94047 4.96336 4.97949 4.99246 5.00892 5.01735 5.03986 5.06761 5.34690 5.36389 5.38528 5.39625 5.41728 5.45465 5.48737 5.62252 5.62748 5.65076 5.65285 5.66946 5.69195 5.70644 49.85788 49.88131 49.89731 49.90923 49.91472 49.94003 49.94505 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.700303 0.299105 0.369211 0.400301 -0.641995 0.326817 -0.620195 0.357466 0.357351 0.292254 -0.678890 0.275805 -0.736996 0.408553 0.308189 -0.654953 0.389824 0.309020 -0.725818 0.372786 0.292467 -0.00000 -2.7160 -0.8051 -0.5657 2.8888 -53.0673 -35.6068 -47.5183 9.0600 5.4796 -7.6901 -7.6698 9.7907 -2.1208 9.0600 5.4796 -7.6901 -23.2223 -5.3660 19.4121 -8.7177 18.6520 -20.8062 -13.7903 -13.7042 -14.0123 2.1841 -941.0318 -389.5953 -427.5107 34.5333 28.3244 65.5808 -43.8598 30.1244 -45.7533 -177.0255 -203.3850 -118.1933 -10.8024 8.9016 24.8505 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF24gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3227907 RMSD=1.945e-09 PG=C01 [X(H14O7)] 0 -0.4907472392 0.0795158938 -2.0211475584 0 -0.4906748767 0.0005685393 -2.9798240838 0 -0.1018935084 -0.7487823811 -1.6652016979 0 2.33469998 0.4136796424 -0.1266473949 0 -1.1392483417 -1.1893368303 1.4904137144 0 -1.8745824291 -0.9008283169 0.9158269866 0 -2.6634684365 0.4637780209 -0.20130456 0 -2.0659221742 0.4227446898 -0.9670125978 0 -0.5051273122 -1.6061476504 0.8828470972 0 -2.3160538795 1.1890178852 0.3360185082 0 2.8074885986 -0.4594172439 -0.0903597226 0 3.3744792145 -0.4414627589 0.6853105673 0 0.6949472625 -1.9687273006 -0.5957281585 0 1.560315531 -1.536864452 -0.3632709841 0 0.8900094294 -2.8715759312 -0.8642009032 0 1.2157497113 1.6758518209 -0.3179947953 0 0.6273296016 1.7335113211 0.4609019727 0 0.6374949197 1.3794225125 -1.0398831388 0 -0.6074991197 1.43153142 1.7739740145 0 -0.7033986495 0.4488923627 1.8513746354 0 -0.5942480928 1.7900234819 2.6657776985 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.4907,.0795,-2.0211;-.4907,.0006,-2.9798;-.1019,-.7488,-1.6652;2.3347,.4137,-.1266;-1.1392,-1.1893,1.4904;-1.8746,-.9008,.9158;-2.6635,.4638,-.2013;-2.0659,.4227,-.967;-.5051,-1.6061,.8828;-2.3161,1.189,.336;2.8075,-.4594,-.0904;3.3745,-.4415,.6853;.6949,-1.9687,-.5957;1.5603,-1.5369,-.3633;.89,-2.8716,-.8642;1.2158,1.6759,-.318;.6273,1.7335,.4609;.6375,1.3794,-1.0399;-.6075,1.4315,1.774;-.7034,.4489,1.8514;-.5942,1.79,2.6658; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-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 7H2O-solo/ CONF24 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 441 A 399 A 399 560 441 35 35 394.6252902440 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0186437847 0.000000 0.961922 0.000000 0.981826 1.562341 0.000000 3.418179 4.036585 3.107323 0.000000 3.789671 4.671140 3.350836 4.153657 0.000000 3.391444 4.231290 3.134845 4.531307 0.976782 0.000000 2.860105 3.557494 3.189822 4.998977 2.813885 1.931961 0.000000 1.926183 2.590569 2.391099 4.480153 3.081635 2.309446 0.972139 0.000000 3.357805 4.183536 2.718497 3.628140 0.972100 1.540769 3.180945 3.158238 0.000000 3.181033 3.967270 3.558435 4.737586 2.893799 2.213263 0.967153 1.532198 3.375119 0.000000 3.859631 4.408908 3.320898 0.993551 4.313741 4.809267 5.549412 5.029599 3.638069 5.399058 0.000000 4.747242 5.344906 4.207674 1.572159 4.645562 5.274164 6.169470 5.751086 4.055473 5.929809 0.960971 0.000000 2.762787 3.311758 1.807483 2.929964 2.885084 3.166653 4.165526 3.671429 1.938512 4.461573 2.645042 3.339684 0.000000 3.093234 3.662869 2.253672 2.111939 3.293109 3.720102 4.676447 4.165834 2.413227 4.790165 1.670573 2.364449 0.994688 0.000000 3.457450 3.825097 2.476232 3.663880 3.534406 3.833447 4.918457 4.427262 2.569025 5.311101 3.177116 3.805132 0.961906 1.575340 0.000000 2.891565 3.578239 3.070831 1.697569 4.126217 4.208533 4.065842 3.572236 3.895505 3.624690 2.672980 3.185868 3.692063 3.231458 4.591682 0.000000 3.185336 4.011436 3.348711 2.236579 3.567034 3.661457 3.588884 3.318231 3.551594 2.995926 3.141006 3.511083 3.850664 3.499297 4.799138 0.977877 0.000000 1.981304 2.633890 2.338156 2.155728 4.019670 3.915977 3.526752 2.868625 3.730430 3.263864 2.998633 3.712546 3.377970 3.132751 4.262114 0.971273 1.542024 0.000000 4.030450 4.965873 4.103332 3.647591 2.689259 2.789591 3.010861 3.264607 3.167346 2.246261 4.325918 4.533150 4.344377 4.251895 5.264906 2.785725 1.827608 3.077421 0.000000 3.895907 4.856617 3.763315 3.625445 1.733220 2.017094 2.838237 3.130569 2.280471 2.333398 4.113598 4.333766 3.713296 3.737952 4.575894 3.145588 2.313979 3.320129 0.990337 0.000000 4.990372 5.923318 5.044337 4.274424 3.248860 3.455759 3.776342 4.151198 3.836765 2.958648 4.922204 4.965136 5.140783 4.988533 6.032767 3.491708 2.521294 3.926539 0.961252 1.572831 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.049,-1.3262,1.6025;-.3141,-1.9621,2.2738;-.5164,-1.5716,.7747;-2.1321,1.0345,.2716;1.164,-.3399,-1.8497;1.7733,-.7339,-1.1958;2.5459,-.7015,.5746;1.7792,-.9871,1.0997;.3155,-.7871,-1.6917;2.5286,.2639,.6297;-2.771,.5928,-.3481;-3.0988,1.2703,-.9457;-1.2748,-1.5262,-.8654;-1.9249,-.7766,-.7948;-1.7386,-2.2693,-1.2628;-.8361,1.4386,1.2907;-.0707,1.7473,.7662;-.5492,.5898,1.6658;1.3536,1.8971,-.3691;1.2327,1.2052,-1.0672;1.6546,2.6979,-.8075; 1.3861126 0.9767072 0.9113304 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 399 RedAO= T EigKep= 2.35D-04 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 441 441 441 441 441 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.328425986229 -535.344904204486 -0.016478218257 -535.345020457761 -0.000116253276 -535.345093613131 -0.000073155369 -535.345107761878 -0.000014148747 -535.345108044956 -0.000000283078 -535.345108081040 -0.000000036084 -535.345108086952 -0.000000005913 -535.345108086998 -0.000000000046 -535.345108087 9 5.335467496961e+02 -2.055552149099e+03 5.920536448563e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223874 LenY= 11324028952 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. PT535.300S Mon Apr 24 09:22:46 2023 -19.15011 -19.15004 -19.13143 -19.13131 -19.11554 -19.11314 -19.11278 -1.04501 -1.03293 -1.02323 -1.01841 -1.00400 -0.99799 -0.99421 -0.57226 -0.55918 -0.54841 -0.54131 -0.52643 -0.52165 -0.51873 -0.45011 -0.43257 -0.42068 -0.39877 -0.39260 -0.38774 -0.36687 -0.34965 -0.34361 -0.33309 -0.33072 -0.31908 -0.31214 -0.30205 -0.01015 0.02486 0.02667 0.04149 0.07156 0.08324 0.09564 0.10443 0.11192 0.12647 0.13174 0.13618 0.14838 0.15712 0.15982 0.16711 0.17283 0.18350 0.19285 0.19805 0.20639 0.21710 0.22188 0.23159 0.24064 0.24177 0.24410 0.25184 0.25454 0.25539 0.26124 0.26873 0.27221 0.28534 0.29653 0.30164 0.34900 0.36889 0.39709 0.42337 0.42894 0.43680 0.46390 0.47022 0.48485 0.49287 0.49921 0.51024 0.52028 0.53156 0.53623 0.54337 0.56232 0.57399 0.58083 0.58992 0.60990 0.62104 0.63669 0.64538 0.66706 0.67744 0.68847 0.69323 0.71717 0.72268 0.75478 0.77970 0.78462 0.79624 0.81388 0.82394 0.83840 0.84384 0.85142 0.86057 0.87084 0.87911 0.88512 0.88958 0.90150 0.91376 0.91666 0.93640 0.94983 0.95366 0.95654 0.96476 0.97813 0.98252 0.98772 0.99687 1.00859 1.01732 1.03166 1.04518 1.05560 1.06197 1.07057 1.07317 1.08491 1.09609 1.10688 1.12365 1.12607 1.14383 1.15758 1.16346 1.16852 1.18467 1.19745 1.23189 1.24217 1.25656 1.27017 1.27398 1.28377 1.30047 1.31835 1.32472 1.33853 1.34913 1.35924 1.37712 1.38379 1.40123 1.42343 1.44796 1.45844 1.47722 1.49559 1.50847 1.52525 1.53977 1.55300 1.55929 1.57464 1.59660 1.63720 1.65183 1.68528 1.70028 1.72581 1.73709 1.77383 1.78973 1.81645 1.85059 1.88591 1.93314 1.95489 1.99017 2.02684 2.07520 2.08366 2.10050 2.14508 2.17878 2.21048 2.27604 2.28892 2.65154 2.68281 2.70286 2.71661 2.72364 2.75066 2.76647 2.78106 2.81937 2.83899 2.88371 2.92111 2.95312 3.00235 3.08739 3.11619 3.12209 3.13752 3.15016 3.17715 3.21810 3.22044 3.23487 3.26272 3.28283 3.30505 3.32956 3.34612 3.35686 3.37626 3.38062 3.39767 3.40213 3.41349 3.42100 3.44043 3.44575 3.44999 3.45723 3.47170 3.48058 3.49254 3.50203 3.51508 3.52239 3.52710 3.57892 3.58865 3.60153 3.76114 3.78000 3.80877 3.82320 3.84413 3.88424 3.94825 3.98466 4.01107 4.02198 4.03641 4.10771 4.12010 4.13408 4.14677 4.15301 4.17449 4.22686 4.25123 4.26737 4.27454 4.29522 4.33341 4.34463 4.36086 4.38289 4.38478 4.41137 4.61885 4.62076 4.63480 4.64345 4.65643 4.71549 4.72916 4.81447 4.82652 4.84020 4.84092 4.85395 4.87412 4.88790 5.01919 5.04614 5.07085 5.10200 5.11129 5.12131 5.14632 5.15010 5.15596 5.17089 5.19198 5.20276 5.22082 5.23178 5.23804 5.26119 5.26925 5.27229 5.28997 5.30046 5.30830 5.33139 5.33996 5.34732 5.37075 5.38514 5.39187 5.41787 5.43278 5.43484 5.45067 5.46299 5.47819 5.48267 5.51768 5.53135 5.54513 5.56676 5.58225 5.58988 5.59729 5.60661 5.62904 5.63939 5.66518 5.68755 5.70096 5.73461 5.74292 5.76781 5.77586 5.78213 5.79086 5.80666 5.84950 5.87017 6.89741 6.94249 6.95628 6.97987 6.99070 6.99688 7.01158 7.02431 7.03162 7.04198 7.07137 7.07894 7.09429 7.14636 14.33955 14.34830 14.35309 14.35806 14.37317 14.38322 14.39100 14.39312 14.40114 14.40667 14.41286 14.41946 14.43447 14.43900 14.44750 14.45209 14.46613 14.47202 14.47645 14.48393 14.51510 14.65719 14.66249 14.66424 14.66930 14.69538 14.70358 14.70541 15.02516 15.04159 15.04701 15.05133 15.08870 15.09403 15.10820 49.98305 49.99777 50.00896 50.02239 50.04261 50.06076 50.07367 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.640354 0.258756 0.383216 0.461116 -0.665281 0.315759 -0.583365 0.340108 0.344398 0.257940 -0.702949 0.228266 -0.707776 0.462186 0.257380 -0.677378 0.392976 0.292784 -0.680493 0.409117 0.253595 -0.00000 -2.5792 -0.7895 -0.5303 2.7489 -52.0779 -35.6276 -47.0394 8.5996 5.1630 -7.3159 -7.1629 9.2874 -2.1245 8.5996 5.1630 -7.3159 -21.9550 -4.7794 18.3829 -8.1124 17.4157 -20.2436 -13.3978 -13.2502 -13.2042 1.8407 -924.7214 -389.8116 -422.3728 30.9365 27.5469 63.8743 -41.5121 27.1930 -44.9313 -176.3087 -202.7427 -118.1543 -10.3535 8.9473 23.6013 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF24 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3451081 RMSD=6.985e-09 Dipole=0.8528605,-0.5979372,-0.2911752 Quadrupole=-7.5312869,0.8068934,6.7243935,-4.3163605,3.850691,6.3016178 PG=C01 [X(H14O7)] 0 -0.4907472392 0.0795158938 -2.0211475584 0 -0.4906748767 0.0005685393 -2.9798240838 0 -0.1018935084 -0.7487823811 -1.6652016979 0 2.33469998 0.4136796424 -0.1266473949 0 -1.1392483417 -1.1893368303 1.4904137144 0 -1.8745824291 -0.9008283169 0.9158269866 0 -2.6634684365 0.4637780209 -0.20130456 0 -2.0659221742 0.4227446898 -0.9670125978 0 -0.5051273122 -1.6061476504 0.8828470972 0 -2.3160538795 1.1890178852 0.3360185082 0 2.8074885986 -0.4594172439 -0.0903597226 0 3.3744792145 -0.4414627589 0.6853105673 0 0.6949472625 -1.9687273006 -0.5957281585 0 1.560315531 -1.536864452 -0.3632709841 0 0.8900094294 -2.8715759312 -0.8642009032 0 1.2157497113 1.6758518209 -0.3179947953 0 0.6273296016 1.7335113211 0.4609019727 0 0.6374949197 1.3794225125 -1.0398831388 0 -0.6074991197 1.43153142 1.7739740145 0 -0.7033986495 0.4488923627 1.8513746354 0 -0.5942480928 1.7900234819 2.6657776985