Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-solo/ CONF91 water 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 scrf=(smd,Solvent=Water) 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:.1061,2.9178,-.2002;-.6891,3.1108,.3058;-.1828,2.2525,-.8567;2.1886,-.7722,-1.8376;-2.4165,-.0921,-.0339;-1.7996,-.3825,.6848;-.6351,-.8757,1.8145;.056,-.1898,1.7042;-2.8391,.7008,.3108;-.2578,-1.6523,1.3547;1.5474,-.7272,-1.1226;.7818,-.224,-1.4764;1.4273,.9196,1.2561;.9766,1.6786,.836;1.6893,.3717,.4991;.5931,-2.8818,.2828;1.3293,-3.1416,.8447;.968,-2.1879,-.2975;-.6213,.7776,-1.7856;-1.0005,.8309,-2.6685;-1.3405,.4364,-1.1913; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071425/Gau-15071.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071425/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF9 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-solo/ CONF91 water 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 R22 R23 1 1 1 3 4 5 5 5 6 7 7 8 10 11 11 11 12 13 13 16 16 19 19 2 3 14 19 11 6 9 21 7 8 10 13 16 12 15 18 19 14 15 17 18 20 21 0.9621 0.9783 1.8349 1.7974 0.9615 0.9907 0.9624 1.6663 1.6957 0.9799 0.9782 1.8199 1.8398 0.9821 1.9641 1.7749 1.7514 0.9776 0.9705 0.9618 0.9791 0.9624 0.9934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 6 6 8 4 4 4 12 12 15 8 8 14 11 10 10 17 3 3 3 12 12 20 1 1 1 5 5 5 7 7 7 11 11 11 11 11 11 13 13 13 15 16 16 16 19 19 19 19 19 19 3 14 14 9 21 21 8 10 10 12 15 18 15 18 18 14 15 15 13 17 18 18 12 20 21 20 21 21 104.2024 103.3349 93.4259 104.7761 101.2275 105.7235 101.874 100.5232 103.3416 106.0226 126.3018 121.6561 93.8507 109.554 95.751 103.399 92.9428 103.1538 160.1124 101.1973 92.7979 104.1637 100.517 121.6557 98.5819 120.6187 106.1396 106.4206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 5 7 7 11 1 11 5 1 5 7 7 11 1 11 5 3 6 8 10 12 14 18 21 3 6 8 10 12 14 18 21 19 7 13 16 19 13 16 19 19 7 13 16 19 13 16 19 7 1 17 12 7 4 5 2 7 1 17 12 7 4 5 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 168.2394 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.3298 172.1063 169.6846 170.6005 170.7821 173.3144 175.117 183.8062 184.242 174.241 177.2924 173.9905 183.1485 187.9329 174.5798 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 2 2 3 3 2 2 2 14 14 14 9 9 21 21 6 6 6 9 9 9 6 6 10 10 6 6 8 8 4 4 12 12 15 15 4 4 4 15 15 15 18 18 18 4 12 18 8 14 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 19 19 19 19 19 19 7 7 7 7 19 19 19 19 19 19 13 13 13 13 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 15 15 15 15 15 8 15 8 15 12 20 21 12 20 21 8 10 8 10 3 12 20 3 12 20 14 15 14 15 17 18 17 18 10 17 10 17 10 17 3 20 21 3 20 21 3 20 21 13 13 13 11 11 43.6445 138.202 -61.1202 33.4373 -132.6987 90.3496 -25.4051 -29.9985 -166.9501 77.2951 -72.7145 -178.3562 36.4604 -69.1813 -72.2056 30.0086 160.9307 35.8529 138.0671 -91.0108 23.3471 -80.115 125.6363 22.1742 174.4534 70.1572 71.218 -33.0782 173.7438 73.133 -60.0699 -160.6807 34.7876 -65.8232 -103.2148 34.207 155.9141 25.0456 162.4673 -75.8255 120.1552 -102.4231 19.2841 146.9739 33.8505 -76.2658 44.9276 -59.5678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 393.3344767157 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= 2.49D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 19 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00182 0.00266 0.00355 0.00412 0.00508 0.00655 0.00756 0.00909 0.01006 0.01254 0.01656 0.01752 0.02026 0.02854 0.03435 0.03608 0.03782 0.04066 0.04349 0.04608 0.04769 0.05152 0.05296 0.05435 0.05628 0.05832 0.05972 0.06412 0.06450 0.06552 0.06745 0.07100 0.07204 0.07485 0.07586 0.07916 0.08132 0.08491 0.09987 0.10337 0.11049 0.13127 0.44747 0.45981 0.46437 0.47925 0.48070 0.49884 0.50218 0.50823 0.52525 0.55000 0.55027 0.55093 0.55138 0.58045 -1.29909648e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 1.82375 1.85407 3.50140 3.42113 1.82364 1.86811 1.82383 3.27902 3.31304 1.85505 1.85232 3.48031 3.48720 1.85955 3.56889 3.39840 3.36689 1.85095 1.84540 1.82355 1.85502 1.82374 1.86966 1.83207 1.94260 1.63260 1.83825 1.77424 1.91486 1.79243 1.74117 1.80364 1.85632 2.18103 2.11326 1.65970 1.93375 1.66689 1.82319 1.61123 1.80401 2.85448 1.91616 1.63100 1.83383 1.73135 2.12068 1.74553 2.09902 1.86807 1.85799 2.96914 3.11756 2.99734 2.93135 2.93263 2.95534 2.98166 3.05151 3.24228 3.25419 3.03126 3.12166 3.04518 3.20878 3.23184 3.01227 0.80354 2.44145 -1.05135 0.58656 -2.47897 1.46473 -0.58838 -0.53928 -2.87876 1.35131 -1.40796 3.03410 0.58675 -1.25437 -1.18657 0.57761 2.86618 0.72954 2.49373 -1.50089 0.44737 -1.35922 2.21891 0.41232 -3.12117 1.31220 1.35172 -0.49810 2.95020 1.03336 -1.12542 -3.04227 0.55612 -1.36073 -1.78608 0.58626 2.71671 0.43911 2.81145 -1.34130 2.09685 -1.81399 0.31645 2.57545 0.58506 -1.36118 0.82737 -1.01318 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00003 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 -0.00000 0.00044 0.00000 0.00000 -0.00000 0.00003 0.00006 0.00002 0.00000 -0.00019 -0.00003 0.00000 -0.00004 0.00011 0.00002 -0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00003 0.00054 0.00028 0.00003 -0.00029 -0.00037 -0.00029 -0.00013 0.00000 -0.00001 -0.00075 0.00053 0.00004 0.00011 0.00000 -0.00047 -0.00011 0.00005 0.00005 -0.00002 0.00016 0.00012 0.00021 -0.00011 -0.00034 0.00008 0.00014 -0.00003 -0.00041 0.00030 0.00004 0.00005 -0.00016 0.00017 -0.00056 -0.00006 0.00040 -0.00011 0.00040 -0.00004 0.00015 -0.00020 -0.00024 0.00011 0.00016 0.00004 -0.00010 -0.00022 -0.00042 -0.00063 -0.00033 0.00013 -0.00008 0.00022 0.00053 0.00060 0.00007 0.00014 -0.00031 -0.00015 0.00007 -0.00052 -0.00036 -0.00014 -0.00004 -0.00007 -0.00017 -0.00020 0.00065 0.00045 0.00096 0.00076 -0.00068 -0.00070 -0.00019 -0.00021 -0.00015 -0.00016 0.00069 0.00088 0.00097 -0.00012 0.00007 0.00016 -0.00010 0.00009 0.00018 -0.00047 -0.00019 -0.00031 0.00013 0.00065 -0.00001 -0.00002 0.00026 0.00008 -0.00000 0.00000 -0.00000 -0.00016 -0.00004 0.00003 0.00001 -0.00050 -0.00022 0.00002 -0.00094 -0.00001 -0.00032 -0.00003 0.00005 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00023 0.00012 -0.00004 0.00011 -0.00013 0.00007 -0.00009 -0.00004 -0.00003 -0.00016 0.00004 0.00003 0.00023 -0.00007 0.00014 0.00016 0.00003 -0.00002 -0.00020 0.00000 -0.00002 -0.00009 -0.00010 0.00005 -0.00010 0.00024 0.00007 -0.00026 -0.00016 -0.00004 0.00010 0.00001 -0.00006 -0.00010 0.00000 0.00012 -0.00017 -0.00010 -0.00023 0.00021 0.00015 0.00004 -0.00028 -0.00009 0.00008 -0.00011 0.00007 0.00023 0.00056 0.00044 -0.00004 0.00030 0.00018 0.00017 0.00021 0.00000 0.00004 -0.00029 -0.00036 -0.00029 -0.00035 -0.00042 -0.00036 0.00018 0.00011 0.00008 0.00001 -0.00011 -0.00006 -0.00017 -0.00013 -0.00002 0.00022 0.00023 0.00047 0.00025 0.00049 0.00029 0.00001 0.00021 0.00017 -0.00012 0.00009 0.00014 -0.00015 0.00006 -0.00005 0.00003 -0.00020 0.00005 -0.00014 -0.00001 -0.00006 0.00025 0.00053 0.00000 0.00001 -0.00000 -0.00013 0.00002 0.00005 0.00002 -0.00069 -0.00025 0.00002 -0.00099 0.00009 -0.00030 -0.00004 0.00007 -0.00001 -0.00003 -0.00000 0.00001 0.00004 0.00030 0.00039 -0.00001 -0.00018 -0.00050 -0.00023 -0.00021 -0.00004 -0.00004 -0.00092 0.00057 0.00007 0.00034 -0.00007 -0.00034 0.00005 0.00008 0.00002 -0.00022 0.00017 0.00010 0.00012 -0.00022 -0.00029 -0.00002 0.00038 0.00005 -0.00067 0.00014 -0.00000 0.00015 -0.00015 0.00011 -0.00066 -0.00005 0.00052 -0.00028 0.00030 -0.00027 0.00036 -0.00004 -0.00020 -0.00017 0.00008 0.00012 -0.00021 -0.00016 -0.00020 -0.00006 0.00012 0.00009 0.00022 0.00040 0.00070 0.00081 0.00008 0.00018 -0.00060 -0.00051 -0.00023 -0.00087 -0.00078 -0.00050 0.00014 0.00004 -0.00009 -0.00019 0.00054 0.00038 0.00079 0.00063 -0.00070 -0.00048 0.00004 0.00026 0.00011 0.00033 0.00098 0.00089 0.00118 0.00005 -0.00005 0.00025 0.00004 -0.00006 0.00024 -0.00052 -0.00016 -0.00051 0.00018 0.00051 1.82375 1.85401 3.50166 3.42166 1.82364 1.86812 1.82382 3.27889 3.31306 1.85511 1.85234 3.47962 3.48694 1.85958 3.56790 3.39850 3.36659 1.85091 1.84548 1.82354 1.85498 1.82374 1.86967 1.83212 1.94290 1.63299 1.83824 1.77407 1.91435 1.79220 1.74096 1.80361 1.85629 2.18011 2.11383 1.65977 1.93409 1.66682 1.82285 1.61128 1.80409 2.85451 1.91594 1.63117 1.83393 1.73147 2.12046 1.74524 2.09901 1.86845 1.85804 2.96848 3.11769 2.99733 2.93150 2.93247 2.95545 2.98100 3.05146 3.24280 3.25391 3.03156 3.12139 3.04554 3.20874 3.23163 3.01210 0.80362 2.44158 -1.05156 0.58640 -2.47917 1.46467 -0.58826 -0.53919 -2.87854 1.35171 -1.40726 3.03491 0.58682 -1.25419 -1.18717 0.57710 2.86595 0.72868 2.49295 -1.50139 0.44751 -1.35917 2.21882 0.41213 -3.12063 1.31258 1.35252 -0.49746 2.94950 1.03288 -1.12538 -3.04201 0.55622 -1.36040 -1.78509 0.58715 2.71789 0.43915 2.81140 -1.34105 2.09689 -1.81405 0.31669 2.57493 0.58490 -1.36169 0.82755 -1.01267 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.001539 0.000380 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.496280e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 3 4 5 5 5 6 7 7 8 10 11 11 11 12 13 13 16 16 19 19 2 3 14 19 11 6 9 21 7 8 10 13 16 12 15 18 19 14 15 17 18 20 21 0.9651 0.9811 1.8529 1.8104 0.965 0.9886 0.9651 1.7352 1.7532 0.9817 0.9802 1.8417 1.8453 0.984 1.8886 1.7984 1.7817 0.9795 0.9765 0.965 0.9816 0.9651 0.9894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 3 6 6 9 6 6 8 4 4 4 12 12 15 8 8 14 11 10 10 17 3 3 3 12 12 20 1 1 1 5 5 5 7 7 7 11 11 11 11 11 11 13 13 13 15 16 16 16 19 19 19 19 19 19 3 14 14 9 21 21 8 10 10 12 15 18 15 18 18 14 15 15 13 17 18 18 12 20 21 20 21 21 104.9701 111.3028 93.5411 105.3242 101.6566 109.7132 102.6987 99.7617 103.341 106.3596 124.9637 121.0806 95.0938 110.7955 95.5056 104.461 92.3166 103.362 163.5497 109.7877 93.4494 105.0706 99.1991 121.5061 100.0117 120.2652 107.0326 106.4551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 5 7 7 11 1 11 5 1 5 7 7 11 1 11 3 6 8 10 12 14 18 21 3 6 8 10 12 14 18 19 7 13 16 19 13 16 19 19 7 13 16 19 13 16 7 1 17 12 7 4 5 2 7 1 17 12 7 4 5 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 170.1193 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.6228 171.7347 167.9542 168.027 169.3288 170.8363 174.8387 185.7688 186.4514 173.6782 178.858 174.4762 183.8497 185.1707 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 2 2 3 3 2 2 2 14 14 14 9 9 21 21 6 6 6 9 9 9 6 6 10 10 6 6 8 8 4 4 12 12 15 15 4 4 4 15 15 15 18 18 18 4 12 18 8 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 19 19 19 19 19 19 7 7 7 7 19 19 19 19 19 19 13 13 13 13 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 15 15 15 15 8 15 8 15 12 20 21 12 20 21 8 10 8 10 3 12 20 3 12 20 14 15 14 15 17 18 17 18 10 17 10 17 10 17 3 20 21 3 20 21 3 20 21 13 13 13 11 46.0396 139.8851 -60.2381 33.6074 -142.0346 83.923 -33.7117 -30.8986 -164.941 77.4243 -80.6702 173.8413 33.6182 -71.8703 -67.9855 33.0947 164.2199 41.7998 142.88 -85.9949 25.6323 -77.8773 127.134 23.6243 -178.8298 75.1833 77.4481 -28.5387 169.0341 59.2069 -64.482 -174.3092 31.8631 -77.964 -102.3347 33.5905 155.6557 25.1589 161.0841 -76.8507 120.1409 -103.934 18.1313 147.5626 33.5216 -77.9897 47.4045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0187680461 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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:.1061,2.9178,-.2002;-.6891,3.1108,.3058;-.1828,2.2525,-.8567;2.1886,-.7722,-1.8376;-2.4165,-.0921,-.0339;-1.7996,-.3825,.6848;-.6351,-.8757,1.8145;.056,-.1898,1.7042;-2.8391,.7009,.3108;-.2578,-1.6523,1.3547;1.5474,-.7272,-1.1226;.7818,-.224,-1.4764;1.4273,.9196,1.2561;.9766,1.6786,.836;1.6893,.3717,.4991;.5931,-2.8818,.2828;1.3293,-3.1417,.8447;.968,-2.1879,-.2975;-.6213,.7776,-1.7856;-1.0005,.8309,-2.6685;-1.3405,.4364,-1.1913; 0.000000 0.962089 0.000000 0.978273 1.531166 0.000000 4.542495 5.287125 3.966670 0.000000 3.930734 3.654909 3.341203 4.992278 0.000000 3.912328 3.685099 3.454417 4.734975 0.990695 0.000000 4.358727 4.262775 4.138221 4.617596 2.684020 1.695705 0.000000 3.645045 3.661287 3.546791 4.175144 3.023876 2.125876 0.979877 0.000000 3.721570 3.229646 3.290395 5.662477 0.962427 1.547286 3.099038 3.334123 0.000000 4.841053 4.896298 4.488101 4.117123 3.003727 2.106710 0.978221 1.536051 3.645556 0.000000 4.026629 4.666091 3.455754 0.961474 4.159422 3.819365 3.662252 3.240980 4.830647 3.201868 0.000000 3.457742 4.057195 2.728963 1.552469 3.511024 3.370375 3.641789 3.262577 4.142522 3.337129 0.982077 0.000000 2.803414 3.191201 2.971983 3.607405 4.178851 3.526266 2.790767 1.819929 4.375363 3.076389 2.895663 3.031743 0.000000 1.834928 2.259848 2.130379 3.824140 3.925010 3.460956 3.174839 2.256654 3.973874 3.590002 3.154349 3.000883 0.977625 0.000000 3.078659 3.632790 2.979952 2.649207 4.166216 3.574326 2.947772 2.106049 4.544310 2.936026 1.964126 2.254184 0.970535 1.526279 0.000000 5.839990 6.128320 5.316105 3.389962 4.115891 3.483294 2.807027 3.091225 4.961507 1.839806 2.743752 3.192875 4.011725 4.609844 3.440028 0.000000 6.269344 6.592266 5.854687 3.680667 4.909434 4.174738 3.151865 3.327678 5.694335 2.235466 3.122123 3.768312 4.083242 4.833191 3.548643 0.961844 0.000000 5.178855 5.584516 4.621031 2.421985 3.989564 3.447314 2.958490 2.971709 4.817583 2.125902 1.774917 2.298178 3.504520 4.029306 2.776111 0.979136 1.531255 0.000000 2.761025 3.134133 1.797406 3.209398 2.654697 2.972679 3.961588 3.684205 3.052780 3.987242 2.721568 1.751397 3.670061 3.199730 3.274745 4.375396 5.107207 3.678919 0.000000 3.416474 3.760537 2.443857 3.664820 3.130186 3.654512 4.810758 4.612890 3.503393 4.785858 3.362892 2.389658 4.615752 4.112109 4.180934 5.003412 5.792391 4.313933 0.962370 0.000000 3.038416 3.133380 2.179525 3.785887 1.666329 2.097851 3.354667 3.275064 2.138252 3.466553 3.114196 2.240854 3.726117 3.319928 3.470082 4.113668 4.906661 3.607625 0.993372 1.566345 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:-2.7889,-.6266,-.5472;-3.0245,.2011,-.9774;-2.3581,-.3496,.2863;.7964,-2.314,1.6738;-.3985,2.3552,.3724;.163,1.9314,-.3251;1.1207,1.0825,-1.4376;.5839,.2775,-1.5928;-1.1655,2.6924,-.1013;1.8374,.7664,-.8517;.7794,-1.5742,1.0599;.0648,-.978,1.3734;-.2919,-1.3176,-1.618;-1.2006,-1.0815,-1.3456;.1176,-1.6124,-.789;2.9483,-.0405,.3729;3.4706,-.6125,-.1972;2.2356,-.6223,.7079;-1.2459,.1608,1.6028;-1.5688,.365,2.4861;-.937,1.0198,1.2111; 1.3718918 0.9575800 0.8860150 -19.12809 -19.12795 -19.12341 -19.12259 -19.12191 -19.11485 -19.11302 -1.03075 -1.01919 -1.01604 -1.01388 -1.00658 -0.99859 -0.99182 -0.54809 -0.53738 -0.53169 -0.52919 -0.52874 -0.52179 -0.51976 -0.43431 -0.42498 -0.41320 -0.40150 -0.39644 -0.39401 -0.37435 -0.33127 -0.32595 -0.32374 -0.32240 -0.32010 -0.31774 -0.31325 0.00704 0.04202 0.05657 0.06201 0.08415 0.09044 0.10613 0.11533 0.11708 0.13872 0.14620 0.14901 0.15324 0.15607 0.16934 0.17199 0.18324 0.18884 0.19551 0.20504 0.20835 0.22506 0.22934 0.23860 0.24457 0.24987 0.25380 0.26359 0.27305 0.27766 0.28203 0.28489 0.28589 0.29660 0.30539 0.33091 0.40711 0.41414 0.45807 0.46009 0.47068 0.47375 0.49662 0.51453 0.52816 0.54060 0.54641 0.56085 0.58093 0.59764 0.61152 0.62202 0.63674 0.64877 0.65107 0.67867 0.89925 0.92469 0.95958 0.96297 0.98075 0.98665 1.00204 1.01755 1.02387 1.03971 1.04405 1.05524 1.06692 1.07584 1.08202 1.09305 1.09767 1.10084 1.10794 1.12498 1.13833 1.21256 1.22219 1.24167 1.25215 1.26865 1.29463 1.30605 1.32722 1.35334 1.35806 1.37562 1.38633 1.41059 1.41983 1.42810 1.43488 1.47437 1.48190 1.51688 1.53469 1.54247 1.58044 1.58361 1.60363 1.61494 1.65013 1.66391 1.69356 1.70620 1.71803 1.75092 1.76233 1.78515 1.82437 1.85423 2.01577 2.03035 2.04431 2.04810 2.06690 2.21555 2.27793 2.30363 2.32569 2.32905 2.34592 2.36835 2.41680 2.47375 2.53366 2.57975 2.60666 2.63063 2.63977 2.67305 2.68248 2.72468 2.73215 2.75941 2.77388 2.77802 2.83640 2.84860 3.07123 3.07713 3.08705 3.09479 3.11072 3.11699 3.12728 3.14229 3.14501 3.14991 3.17396 3.18614 3.18963 3.19745 3.30281 3.31616 3.32868 3.33678 3.34456 3.35937 3.37346 3.65804 3.69260 3.70051 3.72144 3.75117 3.75927 3.77375 3.89605 3.91145 3.91975 3.93081 3.94172 3.94815 3.95448 4.99777 5.01549 5.01823 5.03325 5.04381 5.04939 5.05543 5.36517 5.38332 5.39514 5.41325 5.46339 5.49418 5.49784 5.65346 5.65713 5.67395 5.67873 5.69475 5.73257 5.76899 49.87691 49.88376 49.91256 49.91549 49.93704 49.94350 49.98118 1-A. -2.8829 -0.9088 4.9035 5.7603 -47.8830 -49.8435 -47.9793 -19.9377 -3.7522 -8.8462 0.6856 -1.2749 0.5893 -19.9377 -3.7522 -8.8462 9.2230 -17.8583 50.8657 -3.8668 8.0955 -10.9738 -22.2460 -3.2790 17.0276 6.3837 -904.7475 -512.5074 -391.7113 -150.2327 -60.2902 -68.0123 -70.9738 -18.0918 -22.9457 -218.9356 -199.3041 -162.8165 -8.7413 11.5764 -32.3603 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:.143,2.9448,-.218;-.648,3.2802,.2215;-.1853,2.2713,-.8515;2.2434,-.7442,-1.782;-2.4541,-.159,-.0205;-1.8349,-.3917,.7141;-.61,-.8691,1.874;.0851,-.1878,1.7465;-2.9914,.5672,.3193;-.2439,-1.6543,1.4155;1.5663,-.6955,-1.0962;.8134,-.1953,-1.4851;1.4639,.9209,1.235;1.0188,1.6955,.8334;1.6811,.3611,.4649;.5565,-2.8733,.2847;1.2822,-3.3155,.742;.9842,-2.1771,-.2594;-.6343,.7949,-1.7981;-.9963,.8587,-2.6904;-1.3587,.4379,-1.2266; 0.000000 0.965088 0.000000 0.981132 1.543763 0.000000 4.524007 5.345148 3.982270 0.000000 4.051846 3.892129 3.427002 5.051015 0.000000 3.989094 3.890260 3.501950 4.794532 0.988563 0.000000 4.414634 4.466379 4.179806 4.639454 2.737569 1.753184 0.000000 3.698040 3.858730 3.587461 4.173567 3.093714 2.189506 0.981652 0.000000 3.970661 3.586296 3.485503 5.791299 0.965127 1.553391 3.186126 3.474520 0.000000 4.895848 5.092922 4.533544 4.152047 3.030355 2.148767 0.980207 1.538995 3.699397 0.000000 4.006078 4.737700 3.454034 0.965028 4.196300 3.864893 3.686269 3.245404 4.936690 3.241103 0.000000 3.451793 4.138499 2.735538 1.560304 3.580919 3.447911 3.709911 3.312627 4.279441 3.414644 0.984033 0.000000 2.819917 3.324655 2.982787 3.533137 4.253654 3.588358 2.813099 1.841701 4.562204 3.095317 2.838646 3.011305 0.000000 1.852862 2.379868 2.149484 3.780541 4.028572 3.537513 3.211364 2.291765 4.197518 3.626884 3.120898 2.998753 0.979478 0.000000 3.083449 3.742361 2.977535 2.566479 4.196019 3.604311 2.957717 2.119173 4.679373 2.944676 1.888573 2.205683 0.976545 1.534640 0.000000 5.854321 6.270547 5.320531 3.413192 4.065058 3.472944 2.811304 3.093679 4.942282 1.845345 2.769300 3.220173 4.015237 4.624726 3.428999 0.000000 6.435043 6.891959 5.992078 3.729078 4.950246 4.273785 3.293433 3.496349 5.789446 2.354181 3.213053 3.861984 4.268852 5.018704 3.708485 0.964983 0.000000 5.190636 5.716404 4.637550 2.440741 3.994029 3.476002 2.967124 2.964673 4.865380 2.141701 1.798358 2.336445 3.472880 4.023943 2.729929 0.981633 1.545117 0.000000 2.778999 3.202463 1.810384 3.263535 2.716905 3.026635 4.031626 3.748021 3.176646 4.059344 2.748968 1.781679 3.690291 3.235519 3.266635 4.383131 5.198108 3.717561 0.000000 3.429672 3.803224 2.456618 3.727022 3.207726 3.722565 4.895799 4.685222 3.622662 4.872376 3.394761 2.416401 4.633124 4.144670 4.168078 5.019032 5.864900 4.364508 0.965081 0.000000 3.091454 3.268192 2.208879 3.831667 1.735184 2.163626 3.447149 3.363908 2.252135 3.549772 3.139684 2.277265 3.776300 3.387916 3.479689 4.112939 4.993769 3.641887 0.989381 1.565629 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:-2.828,-.579,-.5457;-3.1769,.2061,-.9852;-2.3898,-.242,.2649;.6809,-2.3201,1.7178;-.2479,2.4331,.2835;.2537,1.9508,-.4186;1.1923,.9622,-1.521;.6269,.1675,-1.6329;-.9518,2.9015,-.1819;1.8956,.6552,-.9112;.684,-1.5752,1.1043;-.0135,-.9556,1.417;-.3241,-1.4071,-1.544;-1.2354,-1.13,-1.316;.0645,-1.6391,-.6787;2.9267,-.1023,.4186;3.5805,-.6947,.0276;2.2029,-.6891,.7275;-1.2784,.2869,1.5925;-1.6127,.5204,2.4672;-.9223,1.1208,1.1967; 1.3396826 0.9491956 0.8686697 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= 2.83D-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 -1.13423520e+00 -3.57542198e-01 1.92916646e+00 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 0.002488226 0.001284312 0.000651032 -0.002683248 0.001673388 0.001853307 -0.000445706 -0.002251748 -0.002203133 0.002625493 -0.000510190 -0.002349893 -0.001220114 -0.001771061 -0.000900711 0.000458661 -0.000299668 0.000924929 -0.001730610 -0.000417725 0.002023565 0.001752008 0.001366189 0.000318921 -0.002153219 0.002400678 0.000903392 0.000463610 -0.001999860 -0.000797635 0.000114151 -0.000559540 0.003472218 -0.001675528 0.001816943 -0.001116100 0.000448117 0.000008067 0.003127913 -0.000590491 0.002326738 -0.000971308 0.001037837 -0.002759215 -0.003072400 -0.003014835 -0.001087334 0.000368696 0.002423985 -0.002151179 0.002056750 0.001181287 0.002391803 -0.001853211 0.001548037 0.000505667 0.000674963 -0.000722251 0.000154443 -0.002619502 -0.000305408 -0.000120708 -0.000491792 0.003472218 0.001692991 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.360830081492 -535.360831383102 -0.000001301610 -535.360831374281 0.000000008821 -535.360831404095 -0.000000029814 -535.360831404359 -0.000000000264 -535.360831404378 -0.000000000019 -535.360831404 6 5.335125314898e+02 -2.045856510191e+03 5.869709425883e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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) PT4937.700S Mon Apr 24 15:39:34 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 -0.681490 0.299108 0.383278 0.349686 -0.735746 0.422028 -0.769868 0.384517 0.308122 0.377359 -0.748566 0.407563 -0.730253 0.388974 0.334468 -0.720330 0.310793 0.407853 -0.768459 0.343380 0.437583 -0.00000 -19.13111 -19.13056 -19.12351 -19.12339 -19.12284 -19.11319 -19.11262 -1.02929 -1.01837 -1.01395 -1.01159 -1.00581 -0.99836 -0.99013 -0.54813 -0.53838 -0.53230 -0.53027 -0.52860 -0.51983 -0.51692 -0.43278 -0.42321 -0.41076 -0.40093 -0.39439 -0.39303 -0.37367 -0.33271 -0.32739 -0.32406 -0.32232 -0.32004 -0.31711 -0.31197 0.00671 0.04245 0.05520 0.06071 0.08150 0.08996 0.10669 0.11526 0.11641 0.13596 0.14578 0.14992 0.15239 0.15719 0.16589 0.16831 0.17826 0.18692 0.19222 0.20311 0.21029 0.22238 0.22959 0.23946 0.24367 0.24898 0.25485 0.26717 0.26954 0.27322 0.27922 0.28137 0.28291 0.29616 0.30541 0.31628 0.38477 0.40546 0.43098 0.45850 0.46204 0.46698 0.49476 0.51471 0.52538 0.53481 0.54931 0.55423 0.58378 0.58866 0.60811 0.61434 0.63141 0.64096 0.64499 0.67445 0.90500 0.92813 0.96738 0.97440 0.98447 0.99233 1.00940 1.02180 1.02378 1.03952 1.04417 1.05051 1.06413 1.07276 1.07432 1.08561 1.09462 1.09631 1.10401 1.10945 1.13012 1.21975 1.22434 1.25302 1.25486 1.25940 1.28411 1.29732 1.32231 1.33891 1.35474 1.37379 1.37748 1.39495 1.41152 1.41649 1.42547 1.46164 1.48074 1.49990 1.52940 1.53939 1.57216 1.59362 1.59528 1.61355 1.64280 1.66327 1.68466 1.69886 1.71315 1.74730 1.76249 1.78149 1.81873 1.85319 2.01359 2.02736 2.04053 2.04357 2.05685 2.22959 2.25942 2.29496 2.30735 2.31731 2.32358 2.34394 2.39586 2.44938 2.53915 2.56488 2.57155 2.58949 2.60625 2.66395 2.67100 2.70973 2.71707 2.75314 2.76389 2.77297 2.80882 2.82878 3.06733 3.07420 3.07943 3.08589 3.10705 3.11751 3.12046 3.13880 3.14066 3.14564 3.16553 3.17401 3.18302 3.18660 3.29786 3.30426 3.32055 3.32945 3.33918 3.35566 3.36949 3.67214 3.69220 3.69918 3.71665 3.73953 3.74383 3.75818 3.89188 3.90604 3.91466 3.92101 3.93211 3.93791 3.94307 4.99546 5.00646 5.01618 5.03045 5.03673 5.04298 5.04948 5.34733 5.37234 5.39175 5.40809 5.45493 5.47487 5.48855 5.64408 5.64905 5.65894 5.67160 5.68412 5.72388 5.74713 49.86891 49.87647 49.90261 49.90713 49.93179 49.93541 49.96662 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 -0.696465 0.306883 0.384352 0.349652 -0.730335 0.405773 -0.758411 0.377747 0.313221 0.377175 -0.736004 0.399622 -0.740351 0.388899 0.344265 -0.734991 0.320324 0.408380 -0.747786 0.343925 0.424125 -0.00000 -1.15043699e+00 -1.83819092e-01 2.13761719e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9241 -0.4672 5.4333 6.1878 -44.8774 -47.7688 -47.9378 -20.8912 -2.3488 -9.3601 1.9840 -0.9075 -1.0765 -20.8912 -2.3488 -9.3601 15.6203 -8.5755 51.4005 -5.5082 5.1515 -7.2634 -25.8225 -2.0584 18.1742 4.3823 -825.7986 -504.4120 -394.0205 -160.3752 -31.3969 -77.8179 -79.4485 -15.9333 -18.6982 -221.9835 -204.0527 -161.3363 -9.4794 9.2302 -34.3587 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3608314 9.233E-9 1.382E-5 3.3602143,-4.2519247,0.8917104,-16.4709041,-2.8054147,-0.3400045 C01 [X(H14O7)] -0.199788 0.5809266 -2.3556976 -0.000012225 -0.000007639 -0.000019452 0.000002035 -0.000002882 -0.000015359 -0.000000320 0.000009830 -0.000008497 0.000009148 0.000020668 0.000016116 0.000012408 -0.000011681 -0.000008327 -0.000011874 -0.000007199 0.000006298 -0.000005544 0.000019702 0.000005829 0.000018396 0.000015506 0.000008478 0.000008955 0.000005750 -0.000005320 0.000005895 -0.000002211 -0.000005297 -0.000021117 -0.000022763 0.000020403 0.000000862 0.000014708 -0.000012267 -0.000032217 0.000008060 -0.000000579 0.000012436 -0.000002184 0.000006856 0.000010930 -0.000018302 -0.000035525 -0.000009550 0.000006208 0.000013877 0.000005228 0.000014861 0.000015603 0.000008123 -0.000004349 0.000016541 -0.000002001 -0.000043017 0.000004683 0.000012283 -0.000006669 -0.000000367 -0.000011850 0.000013601 -0.000003695 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:.143,2.9448,-.218;-.648,3.2802,.2215;-.1853,2.2713,-.8515;2.2434,-.7442,-1.782;-2.4541,-.159,-.0205;-1.8349,-.3917,.7141;-.61,-.8691,1.874;.0851,-.1878,1.7465;-2.9914,.5672,.3193;-.2439,-1.6543,1.4155;1.5663,-.6955,-1.0962;.8134,-.1953,-1.4851;1.4639,.9209,1.235;1.0188,1.6955,.8334;1.6811,.3611,.4649;.5565,-2.8733,.2847;1.2822,-3.3155,.742;.9842,-2.1771,-.2594;-.6343,.7949,-1.7981;-.9963,.8587,-2.6904;-1.3587,.4379,-1.2266; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-solo/ CONF91 water 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:.143,2.9448,-.218;-.648,3.2802,.2215;-.1853,2.2713,-.8515;2.2434,-.7442,-1.782;-2.4541,-.159,-.0205;-1.8349,-.3917,.7141;-.61,-.8691,1.874;.0851,-.1878,1.7465;-2.9914,.5672,.3193;-.2439,-1.6543,1.4155;1.5663,-.6955,-1.0962;.8134,-.1953,-1.4851;1.4639,.9209,1.235;1.0188,1.6955,.8334;1.6811,.3611,.4649;.5565,-2.8733,.2847;1.2822,-3.3155,.742;.9842,-2.1771,-.2594;-.6343,.7949,-1.7981;-.9963,.8587,-2.6904;-1.3587,.4379,-1.2266; Optimization 7H2O-solo/ CONF91 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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/water/CONF91/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 1 1 1 3 4 5 5 5 6 7 7 8 10 11 11 11 12 13 13 16 16 19 19 2 3 14 19 11 6 9 21 7 8 10 13 16 12 15 18 19 14 15 17 18 20 21 0.9651 0.9811 1.8529 1.8104 0.965 0.9886 0.9651 1.7352 1.7532 0.9817 0.9802 1.8417 1.8453 0.984 1.8886 1.7984 1.7817 0.9795 0.9765 0.965 0.9816 0.9651 0.9894 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 6 6 8 4 4 4 12 12 15 8 8 14 11 10 10 17 3 3 3 12 12 20 1 1 1 5 5 5 7 7 7 11 11 11 11 11 11 13 13 13 15 16 16 16 19 19 19 19 19 19 3 14 14 9 21 21 8 10 10 12 15 18 15 18 18 14 15 15 13 17 18 18 12 20 21 20 21 21 104.9701 111.3028 93.5411 105.3242 101.6566 109.7132 102.6987 99.7617 103.341 106.3596 124.9637 121.0806 95.0938 110.7955 95.5056 104.461 92.3166 103.362 163.5497 109.7877 93.4494 105.0706 99.1991 121.5061 100.0117 120.2652 107.0326 106.4551 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 5 7 7 11 1 11 5 1 5 7 7 11 1 11 5 3 6 8 10 12 14 18 21 3 6 8 10 12 14 18 21 19 7 13 16 19 13 16 19 19 7 13 16 19 13 16 19 7 1 17 12 7 4 5 2 7 1 17 12 7 4 5 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 170.1193 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.6228 171.7347 167.9542 168.027 169.3288 170.8363 174.8387 185.7688 186.4514 173.6782 178.858 174.4762 183.8497 185.1707 172.5901 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 2 2 3 3 2 2 2 14 14 14 9 9 21 21 6 6 6 9 9 9 6 6 10 10 6 6 8 8 4 4 12 12 15 15 4 4 4 15 15 15 18 18 18 4 12 18 8 14 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 19 19 19 19 19 19 7 7 7 7 19 19 19 19 19 19 13 13 13 13 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 15 15 15 15 15 8 15 8 15 12 20 21 12 20 21 8 10 8 10 3 12 20 3 12 20 14 15 14 15 17 18 17 18 10 17 10 17 10 17 3 20 21 3 20 21 3 20 21 13 13 13 11 11 46.0396 139.8851 -60.2381 33.6074 -142.0346 83.923 -33.7117 -30.8986 -164.941 77.4243 -80.6702 173.8413 33.6182 -71.8703 -67.9855 33.0947 164.2199 41.7998 142.88 -85.9949 25.6323 -77.8773 127.134 23.6243 -178.8298 75.1833 77.4481 -28.5387 169.0341 59.2069 -64.482 -174.3092 31.8631 -77.964 -102.3347 33.5905 155.6557 25.1589 161.0841 -76.8507 120.1409 -103.934 18.1313 147.5626 33.5216 -77.9897 47.4045 -58.0509 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00027 0.00048 0.00067 0.00080 0.00102 0.00171 0.00197 0.00236 0.00306 0.00383 0.00400 0.00474 0.00554 0.00614 0.00684 0.00756 0.00841 0.00892 0.00942 0.00992 0.01062 0.01095 0.01164 0.01253 0.01265 0.01275 0.01291 0.01429 0.01587 0.01608 0.01675 0.01708 0.01828 0.01856 0.01988 0.02133 0.04002 0.04517 0.05081 0.05363 0.05563 0.06207 0.06329 0.39782 0.41205 0.42184 0.43018 0.43482 0.44883 0.45464 0.46463 0.46796 0.52597 0.52683 0.52709 0.52717 0.52762 Angle between quadratic step and forces= 57.95 degrees. 1 2 3 0.00191534 0.00000612 0.00000000 0.00000729 0.00000327 0.00000327 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 1.82375 1.85407 3.50140 3.42113 1.82364 1.86811 1.82383 3.27902 3.31304 1.85505 1.85232 3.48031 3.48720 1.85955 3.56889 3.39840 3.36689 1.85095 1.84540 1.82355 1.85502 1.82374 1.86966 1.83207 1.94260 1.63260 1.83825 1.77424 1.91486 1.79243 1.74117 1.80364 1.85632 2.18103 2.11326 1.65970 1.93375 1.66689 1.82319 1.61123 1.80401 2.85448 1.91616 1.63100 1.83383 1.73135 2.12068 1.74553 2.09902 1.86807 1.85799 2.96914 3.11756 2.99734 2.93135 2.93263 2.95534 2.98166 3.05151 3.24228 3.25419 3.03126 3.12166 3.04518 3.20878 3.23184 3.01227 0.80354 2.44145 -1.05135 0.58656 -2.47897 1.46473 -0.58838 -0.53928 -2.87876 1.35131 -1.40796 3.03410 0.58675 -1.25437 -1.18657 0.57761 2.86618 0.72954 2.49373 -1.50089 0.44737 -1.35922 2.21891 0.41232 -3.12117 1.31220 1.35172 -0.49810 2.95020 1.03336 -1.12542 -3.04227 0.55612 -1.36073 -1.78608 0.58626 2.71671 0.43911 2.81145 -1.34130 2.09685 -1.81399 0.31645 2.57545 0.58506 -1.36118 0.82737 -1.01318 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00003 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00130 0.00055 -0.00001 0.00004 0.00002 -0.00036 -0.00018 0.00009 0.00004 -0.00142 -0.00020 0.00009 -0.00438 0.00052 -0.00145 -0.00010 0.00027 0.00001 -0.00010 -0.00002 0.00003 -0.00002 -0.00033 -0.00002 -0.00020 0.00033 -0.00179 -0.00001 0.00037 -0.00016 0.00006 -0.00730 0.00515 0.00009 0.00192 -0.00058 0.00056 -0.00009 -0.00006 0.00182 -0.00219 0.00026 -0.00017 -0.00056 -0.00042 -0.00040 0.00029 0.00095 0.00020 -0.00018 -0.00052 -0.00033 0.00047 -0.00063 -0.00091 -0.00081 -0.00008 -0.00017 -0.00079 -0.00086 -0.00139 0.00064 0.00096 0.00035 -0.00060 -0.00097 -0.00120 -0.00073 -0.00097 -0.00004 0.00043 0.00077 -0.00041 0.00005 0.00039 0.00305 0.00307 0.00096 0.00098 -0.00135 -0.00197 -0.00083 -0.00204 -0.00265 -0.00151 0.00096 0.00110 0.00118 0.00132 -0.00158 -0.00122 -0.00169 -0.00133 -0.00588 -0.00345 0.00122 0.00366 0.00119 0.00363 0.00894 0.00822 0.00936 0.00073 0.00002 0.00116 0.00015 -0.00057 0.00057 -0.00243 0.00041 -0.00147 0.00024 -0.00031 -0.00001 -0.00005 0.00130 0.00055 -0.00001 0.00003 0.00002 -0.00036 -0.00018 0.00009 0.00004 -0.00141 -0.00020 0.00009 -0.00438 0.00052 -0.00145 -0.00010 0.00027 0.00001 -0.00010 -0.00002 0.00003 -0.00002 -0.00033 -0.00002 -0.00020 0.00033 -0.00179 -0.00001 0.00037 -0.00016 0.00004 -0.00729 0.00515 0.00009 0.00191 -0.00058 0.00056 -0.00008 -0.00006 0.00182 -0.00219 0.00026 -0.00017 -0.00056 -0.00042 -0.00040 0.00029 0.00095 0.00020 -0.00018 -0.00052 -0.00033 0.00047 -0.00062 -0.00091 -0.00081 -0.00008 -0.00017 -0.00079 -0.00086 -0.00140 0.00063 0.00096 0.00035 -0.00060 -0.00097 -0.00120 -0.00073 -0.00096 -0.00004 0.00042 0.00077 -0.00041 0.00005 0.00039 0.00305 0.00307 0.00096 0.00098 -0.00135 -0.00197 -0.00083 -0.00204 -0.00265 -0.00151 0.00096 0.00110 0.00118 0.00132 -0.00158 -0.00122 -0.00169 -0.00133 -0.00590 -0.00346 0.00122 0.00366 0.00119 0.00363 0.00893 0.00822 0.00936 0.00073 0.00002 0.00116 0.00015 -0.00057 0.00057 -0.00243 0.00040 -0.00147 0.00024 -0.00031 1.82374 1.85402 3.50271 3.42168 1.82363 1.86815 1.82384 3.27866 3.31286 1.85514 1.85236 3.47890 3.48700 1.85964 3.56450 3.39893 3.36544 1.85085 1.84567 1.82356 1.85491 1.82372 1.86968 1.83205 1.94227 1.63258 1.83805 1.77457 1.91306 1.79242 1.74154 1.80348 1.85637 2.17374 2.11840 1.65979 1.93566 1.66630 1.82375 1.61114 1.80395 2.85630 1.91397 1.63126 1.83366 1.73079 2.12026 1.74514 2.09931 1.86902 1.85819 2.96896 3.11703 2.99701 2.93182 2.93200 2.95444 2.98085 3.05143 3.24211 3.25340 3.03039 3.12027 3.04582 3.20974 3.23219 3.01167 0.80258 2.44026 -1.05209 0.58559 -2.47901 1.46516 -0.58761 -0.53969 -2.87871 1.35170 -1.40491 3.03718 0.58771 -1.25339 -1.18792 0.57565 2.86535 0.72751 2.49107 -1.50241 0.44833 -1.35812 2.22009 0.41364 -3.12275 1.31097 1.35004 -0.49943 2.94430 1.02990 -1.12420 -3.03861 0.55731 -1.35710 -1.77714 0.59448 2.72606 0.43984 2.81147 -1.34014 2.09700 -1.81456 0.31702 2.57302 0.58547 -1.36264 0.82761 -1.01349 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.011487 0.001916 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.881712e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 390.0218253936 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) -0.0182493096 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965088 0.000000 0.981132 1.543763 0.000000 4.524007 5.345148 3.982270 0.000000 4.051846 3.892129 3.427002 5.051015 0.000000 3.989094 3.890260 3.501950 4.794532 0.988563 0.000000 4.414634 4.466379 4.179806 4.639454 2.737569 1.753184 0.000000 3.698040 3.858730 3.587461 4.173567 3.093714 2.189506 0.981652 0.000000 3.970661 3.586296 3.485503 5.791299 0.965127 1.553391 3.186126 3.474520 0.000000 4.895848 5.092922 4.533544 4.152047 3.030355 2.148767 0.980207 1.538995 3.699397 0.000000 4.006078 4.737700 3.454034 0.965028 4.196300 3.864893 3.686269 3.245404 4.936690 3.241103 0.000000 3.451793 4.138499 2.735538 1.560304 3.580919 3.447911 3.709911 3.312627 4.279441 3.414644 0.984033 0.000000 2.819917 3.324655 2.982787 3.533137 4.253654 3.588358 2.813099 1.841701 4.562204 3.095317 2.838646 3.011305 0.000000 1.852862 2.379868 2.149484 3.780541 4.028572 3.537513 3.211364 2.291765 4.197518 3.626884 3.120898 2.998753 0.979478 0.000000 3.083449 3.742361 2.977535 2.566479 4.196019 3.604311 2.957717 2.119173 4.679373 2.944676 1.888573 2.205683 0.976545 1.534640 0.000000 5.854321 6.270547 5.320531 3.413192 4.065058 3.472944 2.811304 3.093679 4.942282 1.845345 2.769300 3.220173 4.015237 4.624726 3.428999 0.000000 6.435043 6.891959 5.992078 3.729078 4.950246 4.273785 3.293433 3.496349 5.789446 2.354181 3.213053 3.861984 4.268852 5.018704 3.708485 0.964983 0.000000 5.190636 5.716404 4.637550 2.440741 3.994029 3.476002 2.967124 2.964673 4.865380 2.141701 1.798358 2.336445 3.472880 4.023943 2.729929 0.981633 1.545117 0.000000 2.778999 3.202463 1.810384 3.263535 2.716905 3.026635 4.031626 3.748021 3.176646 4.059344 2.748968 1.781679 3.690291 3.235519 3.266635 4.383131 5.198108 3.717561 0.000000 3.429672 3.803224 2.456618 3.727022 3.207726 3.722565 4.895799 4.685222 3.622662 4.872376 3.394761 2.416401 4.633124 4.144670 4.168078 5.019032 5.864900 4.364508 0.965081 0.000000 3.091454 3.268192 2.208879 3.831667 1.735184 2.163626 3.447149 3.363908 2.252135 3.549772 3.139684 2.277265 3.776300 3.387916 3.479689 4.112939 4.993769 3.641887 0.989381 1.565629 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:-2.828,-.579,-.5457;-3.1769,.2061,-.9852;-2.3898,-.242,.2649;.6809,-2.3201,1.7178;-.2479,2.4331,.2835;.2537,1.9508,-.4186;1.1923,.9622,-1.521;.6269,.1675,-1.6329;-.9518,2.9015,-.1819;1.8956,.6552,-.9112;.684,-1.5752,1.1043;-.0135,-.9556,1.417;-.3241,-1.4071,-1.544;-1.2354,-1.13,-1.316;.0645,-1.6391,-.6787;2.9267,-.1023,.4186;3.5805,-.6947,.0276;2.2029,-.6891,.7275;-1.2784,.2869,1.5925;-1.6127,.5204,2.4672;-.9223,1.1208,1.1967; 1.3396826 0.9491956 0.8686697 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= 2.83D-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 -535.360831404391 -535.360831404 1 5.335125250432e+02 -2.045856482539e+03 5.869709213830e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6385 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068042. 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= 3.01D+01 1.55D+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= 1.08D+00 1.44D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.02D-02 1.17D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.41D-05 5.71D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 4.80D-08 2.76D-05. 33 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 4.57D-11 7.11D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 3.27D-14 2.02D-08. InvSVY: IOpt=1 It= 1 EMax= 9.47D-16 Solved reduced A of dimension 351 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.434 -1.137 74.796 -0.046 -0.934 74.723 72.547 -1.883 69.639 0.093 -1.299 69.746 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1896.700S Mon Apr 24 15:43:32 2023 -19.13111 -19.13056 -19.12351 -19.12339 -19.12284 -19.11319 -19.11262 -1.02929 -1.01837 -1.01395 -1.01159 -1.00581 -0.99836 -0.99013 -0.54813 -0.53838 -0.53230 -0.53027 -0.52860 -0.51983 -0.51692 -0.43278 -0.42321 -0.41076 -0.40093 -0.39439 -0.39303 -0.37367 -0.33271 -0.32739 -0.32406 -0.32232 -0.32004 -0.31711 -0.31197 0.00671 0.04245 0.05520 0.06071 0.08150 0.08996 0.10669 0.11526 0.11641 0.13596 0.14578 0.14992 0.15239 0.15719 0.16589 0.16831 0.17826 0.18692 0.19222 0.20311 0.21029 0.22238 0.22959 0.23946 0.24367 0.24898 0.25485 0.26717 0.26954 0.27322 0.27922 0.28137 0.28291 0.29616 0.30541 0.31628 0.38477 0.40546 0.43098 0.45850 0.46204 0.46698 0.49476 0.51471 0.52538 0.53481 0.54931 0.55423 0.58378 0.58866 0.60811 0.61434 0.63141 0.64096 0.64499 0.67445 0.90500 0.92813 0.96738 0.97440 0.98447 0.99233 1.00940 1.02180 1.02378 1.03952 1.04417 1.05051 1.06413 1.07276 1.07432 1.08561 1.09462 1.09631 1.10401 1.10945 1.13012 1.21975 1.22434 1.25302 1.25486 1.25940 1.28411 1.29732 1.32231 1.33891 1.35474 1.37379 1.37748 1.39495 1.41152 1.41649 1.42547 1.46164 1.48074 1.49990 1.52940 1.53939 1.57216 1.59362 1.59528 1.61355 1.64280 1.66327 1.68466 1.69886 1.71315 1.74730 1.76249 1.78149 1.81873 1.85319 2.01359 2.02736 2.04053 2.04357 2.05685 2.22959 2.25942 2.29496 2.30735 2.31731 2.32358 2.34394 2.39586 2.44938 2.53915 2.56488 2.57155 2.58949 2.60625 2.66395 2.67100 2.70973 2.71707 2.75314 2.76389 2.77297 2.80882 2.82878 3.06733 3.07420 3.07943 3.08589 3.10705 3.11751 3.12047 3.13880 3.14066 3.14564 3.16553 3.17401 3.18302 3.18660 3.29786 3.30426 3.32055 3.32945 3.33918 3.35566 3.36949 3.67214 3.69220 3.69918 3.71665 3.73953 3.74383 3.75818 3.89188 3.90604 3.91466 3.92101 3.93211 3.93791 3.94307 4.99546 5.00646 5.01618 5.03045 5.03673 5.04298 5.04948 5.34733 5.37234 5.39175 5.40809 5.45493 5.47487 5.48855 5.64408 5.64905 5.65895 5.67160 5.68412 5.72388 5.74713 49.86891 49.87647 49.90261 49.90713 49.93179 49.93541 49.96662 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 -0.696465 0.306883 0.384352 0.349652 -0.730335 0.405773 -0.758411 0.377747 0.313221 0.377175 -0.736004 0.399622 -0.740351 0.388899 0.344264 -0.734991 0.320324 0.408380 -0.747785 0.343925 0.424125 -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 -0.005230 -0.011341 -0.003489 0.013270 -0.007187 -0.006287 0.020264 -0.00000 -1.15043680e+00 -1.83819223e-01 2.13761693e+00 7.84343991e+01 -1.13650434e+00 7.47955704e+01 -4.60968945e-02 -9.34429254e-01 7.47229325e+01 -14.3622 -5.5810 -0.0011 -0.0007 -0.0003 12.0906 38.3598 40.6455 44.7792 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 38.2766 39.6633 44.6096 59.2590 72.0043 92.0836 167.9282 177.1935 188.8658 192.9108 201.3870 210.0152 219.6818 228.6079 234.2359 244.2012 257.2184 260.5229 265.1307 285.6263 381.1132 389.5223 409.1907 447.6598 486.1983 522.8647 536.4014 603.1360 662.0970 696.3742 705.2764 740.3134 744.5193 767.4489 827.5592 852.4630 1602.0232 1609.8059 1616.9181 1619.6155 1628.7358 1658.0773 1667.1100 3267.1327 3332.1508 3409.2330 3455.6742 3458.0262 3481.5821 3509.8967 3527.7360 3583.0204 3826.1970 3830.2729 3830.4646 3831.8295 3833.4477 5.0291 5.3373 4.9047 6.7280 6.8335 7.0147 3.6525 5.8511 4.3407 5.4485 4.6177 3.9041 3.2959 1.2868 1.2522 2.4518 1.6052 1.8496 1.6599 1.3883 1.0660 1.0668 1.0747 1.1052 1.0691 1.0402 1.0713 1.0423 1.0455 1.0426 1.0506 1.0404 1.0531 1.0370 1.0418 1.0365 1.0760 1.0747 1.0728 1.0721 1.0681 1.0729 1.0689 1.0669 1.0655 1.0647 1.0597 1.0672 1.0592 1.0690 1.0647 1.0719 1.0665 1.0671 1.0670 1.0674 1.0676 0.0043 0.0049 0.0058 0.0139 0.0209 0.0350 0.0607 0.1082 0.0912 0.1195 0.1103 0.1015 0.0937 0.0396 0.0405 0.0861 0.0626 0.0740 0.0687 0.0667 0.0912 0.0954 0.1060 0.1305 0.1489 0.1675 0.1816 0.2234 0.2700 0.2979 0.3079 0.3359 0.3439 0.3598 0.4204 0.4438 1.6271 1.6410 1.6525 1.6569 1.6694 1.7379 1.7503 6.7097 6.9704 7.2907 7.4558 7.5188 7.5645 7.7591 7.8066 8.1078 9.1992 9.2238 9.2240 9.2338 9.2435 17.3649 13.1904 1.2499 0.8413 2.6962 0.1013 8.2752 23.3758 11.8038 29.8511 23.0970 39.9904 36.8437 153.3213 316.8797 10.3161 65.1642 141.3093 149.1021 78.3604 32.1404 86.3791 42.8967 364.3733 73.1761 86.7141 108.0152 107.2233 92.3133 137.4688 474.3592 231.7737 880.0291 100.1370 145.5056 91.1593 184.4078 175.8605 132.3102 143.7960 16.6072 140.8447 106.9489 919.8330 1766.7662 1012.2534 1136.6979 464.3373 779.6591 1384.5482 281.3828 874.0994 115.5096 47.8238 183.3594 213.1642 85.1870 0.02 0.24 0.01 0.19 0.34 0.05 0.05 0.11 0.05 0.09 -0.14 -0.11 -0.05 -0.08 -0.10 -0.05 -0.09 -0.10 -0.01 -0.10 -0.06 -0.00 -0.11 -0.04 -0.13 -0.19 -0.08 -0.04 -0.05 0.01 0.05 -0.13 -0.10 0.08 -0.13 -0.04 -0.09 -0.06 -0.03 -0.05 0.03 0.00 -0.07 -0.09 -0.05 -0.10 0.23 0.20 0.13 0.36 0.38 -0.02 0.07 0.10 0.15 -0.08 0.06 0.20 -0.07 0.08 0.11 -0.08 0.02 0.00 0.06 -0.15 0.16 0.09 -0.22 -0.03 0.04 -0.12 0.12 0.11 0.09 0.26 -0.08 0.23 0.07 -0.05 0.08 -0.14 -0.06 -0.11 -0.10 -0.10 -0.05 0.38 0.27 0.41 -0.09 -0.01 -0.14 0.03 0.09 0.06 -0.03 0.03 0.05 -0.00 -0.16 0.06 -0.00 -0.12 0.02 -0.01 -0.07 0.08 -0.05 0.17 -0.08 -0.01 0.16 0.01 -0.02 0.16 -0.03 -0.12 -0.04 -0.03 -0.18 -0.07 -0.04 -0.01 -0.05 0.06 0.08 0.26 -0.16 0.37 0.37 -0.19 0.02 0.11 -0.07 0.11 0.04 0.11 -0.23 -0.04 -0.02 -0.16 -0.04 0.03 -0.07 0.01 0.06 -0.02 -0.03 0.06 -0.30 -0.20 -0.08 -0.02 0.03 0.01 0.08 0.04 0.11 0.06 0.01 0.10 0.06 -0.07 0.10 0.07 -0.00 0.06 0.04 -0.03 0.12 0.11 -0.11 -0.15 -0.04 -0.17 -0.32 0.09 -0.04 -0.07 -0.03 -0.07 0.07 -0.07 -0.08 0.06 -0.08 -0.05 0.06 0.22 -0.03 -0.02 0.22 -0.06 -0.07 0.24 0.03 -0.05 -0.15 -0.07 0.07 -0.01 0.30 0.06 -0.11 0.20 0.05 -0.24 0.01 0.13 -0.16 -0.04 0.07 -0.06 0.26 0.09 -0.22 0.03 0.11 -0.07 -0.15 -0.03 0.01 -0.02 -0.08 0.08 -0.22 -0.09 0.09 -0.20 -0.08 0.07 -0.22 -0.09 -0.14 -0.05 0.00 -0.13 0.03 -0.10 -0.10 -0.12 -0.02 0.17 0.13 -0.05 0.12 0.04 -0.04 0.10 0.19 0.02 -0.23 -0.00 -0.05 -0.20 -0.01 -0.09 -0.14 0.03 -0.11 0.12 0.07 -0.10 -0.01 0.17 0.03 0.01 0.08 0.10 -0.07 -0.11 0.24 -0.07 -0.10 0.23 0.02 0.13 -0.05 -0.01 -0.11 0.17 0.18 0.06 -0.11 0.16 0.07 -0.18 -0.18 -0.09 0.04 -0.18 -0.09 0.03 -0.17 -0.09 0.03 0.27 0.02 0.09 0.24 0.03 0.01 0.27 0.01 0.07 0.04 -0.03 -0.23 0.05 -0.16 -0.19 -0.01 0.03 -0.13 0.16 -0.01 0.06 0.08 -0.02 0.11 0.09 -0.02 0.10 -0.03 0.18 -0.35 -0.05 -0.09 0.04 -0.04 -0.14 0.09 -0.00 -0.12 0.07 0.04 -0.14 -0.02 -0.01 -0.09 -0.02 0.03 -0.12 0.03 -0.10 0.26 -0.25 -0.10 0.19 -0.11 -0.03 -0.16 -0.21 0.00 -0.08 -0.18 -0.01 -0.05 -0.19 0.17 -0.01 0.06 0.09 -0.11 0.08 0.06 0.10 0.01 -0.14 0.12 0.23 -0.10 0.14 0.24 -0.13 0.10 0.19 -0.11 0.02 0.02 0.03 0.05 -0.04 -0.08 0.01 0.00 -0.37 -0.35 -0.55 0.00 0.04 0.00 -0.00 0.06 -0.01 0.04 0.05 -0.03 0.08 0.01 0.04 -0.00 0.04 0.01 0.07 0.11 -0.04 -0.12 -0.06 -0.20 -0.08 -0.08 -0.05 0.17 -0.10 0.23 0.14 -0.11 0.08 0.10 0.07 0.33 0.05 0.03 -0.03 0.09 0.09 -0.04 0.08 -0.02 -0.09 -0.02 0.02 0.03 0.00 0.03 0.04 -0.01 0.00 0.02 0.19 -0.06 -0.07 0.07 -0.12 -0.09 0.05 0.01 -0.02 -0.21 -0.27 -0.19 0.03 -0.01 -0.05 -0.08 -0.07 -0.09 -0.27 -0.14 -0.08 -0.27 -0.19 0.09 0.08 0.12 0.01 -0.17 -0.03 -0.17 -0.03 -0.13 -0.02 0.01 -0.12 0.02 -0.03 0.30 0.12 -0.06 0.23 0.14 -0.06 0.12 0.09 0.20 0.01 0.08 0.24 0.04 0.11 0.22 -0.03 0.04 -0.07 0.05 0.02 -0.17 0.11 -0.03 -0.05 0.02 0.00 -0.01 -0.03 -0.06 -0.01 -0.03 -0.06 -0.01 -0.03 -0.06 0.00 0.27 -0.08 0.01 -0.13 0.01 -0.03 -0.10 -0.05 -0.13 -0.02 0.02 -0.11 -0.05 0.05 -0.03 -0.11 0.08 -0.11 -0.00 0.01 -0.04 0.25 -0.10 -0.04 0.27 -0.10 0.07 0.09 0.11 0.03 0.03 0.02 0.02 0.13 0.15 -0.12 -0.11 0.09 -0.25 -0.21 0.01 -0.24 0.00 0.05 0.22 -0.05 -0.06 0.52 -0.14 0.08 0.17 -0.02 -0.08 0.09 0.01 0.03 -0.05 -0.05 0.05 0.08 0.06 0.02 -0.10 -0.07 -0.10 0.07 -0.17 -0.08 0.19 -0.27 0.04 0.02 -0.08 0.36 0.02 -0.06 0.26 0.12 -0.27 -0.25 0.07 -0.14 0.30 -0.03 -0.03 -0.05 -0.01 -0.02 -0.04 -0.01 0.08 0.06 -0.01 0.09 0.05 -0.04 -0.00 0.05 -0.13 0.15 -0.22 -0.02 0.27 -0.22 0.02 0.02 -0.11 -0.04 0.06 -0.08 -0.11 0.14 -0.13 0.02 0.03 -0.12 -0.07 -0.13 -0.26 0.05 -0.14 -0.36 -0.26 -0.12 -0.19 0.11 -0.02 -0.02 0.05 0.14 -0.04 0.08 0.05 0.05 0.08 -0.06 0.05 0.01 -0.01 0.06 -0.05 -0.10 -0.13 0.06 -0.11 0.05 0.03 -0.01 -0.01 0.06 -0.02 0.09 -0.10 0.04 0.03 -0.12 0.00 0.00 -0.11 0.04 0.03 -0.07 0.03 -0.07 0.05 0.06 0.08 -0.02 -0.01 -0.04 0.07 0.01 0.29 0.38 0.04 0.40 0.04 -0.03 0.22 0.19 -0.02 0.04 0.41 -0.00 -0.09 0.14 -0.02 0.08 0.41 0.09 -0.10 -0.03 0.12 0.03 0.01 0.13 0.06 0.12 -0.01 -0.05 0.03 0.05 0.02 -0.04 0.06 -0.02 0.08 -0.05 -0.01 0.08 0.05 -0.14 0.05 -0.06 -0.01 -0.15 0.01 0.17 -0.13 0.02 0.27 -0.05 0.02 0.12 -0.13 -0.07 0.00 -0.06 -0.11 0.19 -0.20 -0.03 -0.05 -0.09 -0.07 -0.06 -0.36 -0.10 -0.16 -0.09 -0.04 0.02 -0.12 0.04 0.05 0.06 0.11 0.03 -0.06 -0.03 0.05 0.63 0.12 0.09 0.07 0.06 -0.09 0.01 -0.03 -0.07 -0.09 -0.07 0.04 -0.05 -0.10 0.04 0.17 0.18 -0.12 -0.08 -0.04 0.05 0.14 -0.02 -0.08 0.11 -0.14 0.07 0.19 0.06 -0.05 0.17 -0.02 -0.05 0.16 -0.05 -0.06 -0.09 -0.06 0.04 -0.19 -0.09 -0.07 -0.16 -0.02 -0.01 -0.11 -0.01 0.08 -0.31 0.09 -0.02 -0.10 -0.04 0.05 -0.01 0.02 0.01 -0.24 -0.02 0.13 0.01 0.03 -0.01 -0.04 0.02 0.01 -0.02 0.04 0.04 0.02 -0.00 0.10 -0.01 -0.06 -0.00 -0.02 -0.05 -0.00 -0.11 -0.15 -0.03 0.07 -0.11 -0.13 -0.00 0.02 0.01 -0.00 0.04 -0.01 0.06 0.02 -0.01 0.05 0.03 -0.06 0.02 0.02 0.00 -0.03 -0.01 -0.07 0.46 -0.03 0.77 0.02 -0.06 -0.06 0.00 -0.01 -0.02 -0.02 -0.07 -0.01 0.00 0.01 0.04 -0.05 -0.03 0.03 0.76 0.12 -0.35 -0.01 -0.09 0.03 -0.02 0.02 0.03 0.00 -0.05 -0.02 0.03 -0.03 -0.02 -0.03 0.07 0.02 -0.04 0.08 -0.00 0.10 0.08 -0.03 0.01 0.01 -0.05 0.00 -0.01 0.00 0.01 0.02 -0.03 -0.02 0.00 -0.02 -0.03 -0.11 0.09 0.07 -0.02 -0.06 0.01 -0.02 -0.01 0.23 -0.02 0.36 0.03 -0.04 -0.02 0.00 0.04 -0.01 0.06 0.08 0.01 -0.01 0.02 -0.06 0.03 0.00 -0.07 -0.59 -0.18 0.10 -0.05 0.15 -0.10 0.38 0.06 0.09 0.01 -0.12 -0.01 0.02 -0.06 -0.05 -0.05 0.16 0.01 -0.00 0.14 -0.00 0.02 -0.06 0.02 0.01 0.14 -0.07 0.08 -0.06 -0.06 0.12 -0.08 0.05 -0.05 -0.08 0.06 -0.03 0.01 0.02 -0.07 -0.05 0.07 -0.00 -0.06 0.04 0.14 -0.07 0.30 -0.05 -0.06 -0.05 -0.00 0.13 0.03 -0.10 0.28 -0.05 0.05 0.07 -0.07 -0.03 -0.01 0.00 0.11 -0.01 -0.12 -0.02 0.03 -0.02 0.52 0.41 0.53 -0.03 -0.00 0.07 -0.01 0.00 0.08 0.03 -0.05 -0.02 0.04 -0.08 0.07 -0.20 -0.25 0.07 0.07 0.01 -0.04 -0.10 -0.07 -0.06 -0.03 0.00 -0.04 0.03 0.03 0.02 0.03 0.00 0.04 -0.01 -0.17 -0.01 0.05 0.04 -0.02 -0.06 -0.05 -0.07 -0.05 0.13 -0.06 0.02 0.05 -0.03 0.06 0.03 -0.01 0.06 0.06 0.00 -0.01 0.00 -0.02 -0.06 -0.02 -0.01 -0.05 0.02 -0.00 -0.10 -0.00 0.01 -0.13 -0.06 0.07 -0.16 0.05 -0.01 0.06 -0.09 -0.02 0.05 -0.08 -0.01 0.38 0.75 0.12 0.00 -0.07 0.06 0.06 -0.03 -0.02 0.11 0.07 -0.11 0.02 0.03 0.01 0.03 0.04 0.02 0.02 -0.02 -0.01 -0.04 -0.00 -0.02 0.03 0.09 -0.04 0.03 -0.10 -0.02 0.01 0.09 -0.01 0.23 0.04 0.09 -0.15 0.13 -0.08 0.04 0.01 0.00 -0.14 0.04 0.19 -0.02 -0.08 0.07 0.19 0.24 0.29 0.02 0.01 -0.09 0.00 0.02 -0.11 -0.01 0.05 0.04 0.02 0.02 0.05 0.40 0.56 -0.12 0.04 0.07 -0.02 -0.10 -0.00 -0.01 -0.08 0.04 -0.03 -0.01 -0.02 0.02 0.00 0.04 0.00 -0.05 -0.08 0.02 0.04 0.02 -0.02 0.09 -0.06 0.17 -0.02 0.08 -0.04 -0.01 -0.12 0.02 0.22 -0.19 0.13 -0.12 -0.09 -0.01 0.03 0.02 0.02 -0.03 -0.04 -0.03 -0.15 0.07 0.09 -0.14 0.06 0.09 0.03 0.01 -0.01 0.04 -0.01 0.01 -0.01 0.02 -0.01 -0.01 0.02 -0.01 -0.13 -0.23 -0.02 -0.02 0.01 -0.00 0.05 -0.02 -0.01 0.02 0.06 -0.22 0.01 -0.01 0.01 0.04 0.02 0.12 0.09 -0.08 -0.05 -0.02 -0.01 0.01 0.01 0.05 -0.04 0.02 -0.07 -0.00 -0.13 0.02 -0.04 0.76 -0.18 0.36 -0.00 -0.01 0.02 -0.01 -0.00 -0.00 0.00 0.02 0.03 0.06 -0.03 -0.02 -0.17 0.23 0.25 0.02 -0.00 -0.01 0.00 -0.05 0.01 -0.00 0.01 -0.01 0.00 0.01 -0.01 -0.01 -0.06 -0.03 -0.05 0.03 0.06 -0.00 0.01 -0.02 0.14 0.25 -0.17 0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.03 -0.06 0.01 -0.02 -0.03 0.03 0.28 0.46 -0.20 0.20 -0.43 -0.22 0.01 -0.01 0.02 -0.25 -0.15 -0.04 -0.07 0.07 0.13 0.01 0.02 0.04 -0.14 -0.38 -0.55 -0.11 0.58 -0.13 -0.06 0.01 0.01 -0.00 -0.00 -0.01 -0.01 -0.03 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 0.06 0.07 -0.03 -0.00 -0.01 0.00 -0.01 0.01 0.00 -0.03 0.01 -0.06 0.00 0.00 -0.01 0.03 -0.05 0.17 0.15 -0.05 -0.09 0.00 0.00 -0.00 -0.02 -0.04 0.01 -0.01 0.03 0.03 0.02 -0.03 0.01 -0.14 -0.17 -0.01 0.02 0.03 0.15 0.01 0.00 0.01 -0.00 -0.06 -0.08 -0.06 0.08 0.02 0.18 -0.03 -0.06 0.02 0.00 -0.02 -0.27 0.21 -0.37 0.02 -0.02 0.02 0.05 -0.04 0.01 -0.27 0.11 0.52 -0.07 0.06 0.16 -0.02 0.02 0.01 -0.05 -0.08 0.15 -0.00 0.00 -0.01 0.01 0.02 0.00 0.01 0.03 -0.01 -0.00 -0.01 -0.01 0.18 0.18 0.00 0.08 -0.17 -0.12 -0.02 -0.02 -0.00 0.11 0.25 -0.02 0.16 -0.17 -0.15 -0.01 -0.01 -0.01 0.02 0.07 0.09 0.08 -0.09 -0.02 -0.33 0.11 0.15 0.03 -0.01 -0.03 -0.24 0.05 -0.26 0.01 0.00 0.01 0.07 -0.05 0.04 -0.20 0.03 0.36 0.01 0.09 0.06 0.04 -0.03 -0.02 0.08 0.16 -0.28 -0.00 0.01 0.01 0.00 0.02 0.00 -0.04 -0.12 -0.01 0.00 0.01 -0.02 -0.15 -0.28 0.16 -0.08 0.22 0.20 -0.00 0.02 0.02 -0.21 -0.22 0.00 -0.01 0.11 0.21 0.01 0.01 -0.01 -0.07 0.01 0.05 -0.21 -0.05 0.12 -0.27 0.12 0.13 -0.00 0.01 0.02 0.11 0.09 0.04 -0.00 -0.00 -0.00 -0.06 0.04 0.03 0.01 -0.03 -0.05 -0.00 -0.05 -0.02 0.01 0.00 -0.02 0.04 0.14 -0.22 -0.00 -0.00 0.00 0.09 0.04 0.34 0.25 -0.21 -0.18 -0.00 0.00 -0.00 -0.05 -0.05 0.01 0.01 0.04 0.09 0.01 -0.04 0.03 -0.08 0.49 -0.15 0.00 -0.22 -0.35 0.00 -0.00 0.02 0.05 -0.07 -0.13 0.01 0.10 -0.03 -0.14 -0.02 -0.02 -0.00 0.01 0.01 0.05 0.01 0.04 -0.01 -0.00 -0.01 0.21 -0.23 0.38 0.03 -0.01 -0.06 0.26 0.40 -0.14 0.02 0.01 0.01 0.05 0.06 -0.03 0.01 0.00 -0.01 -0.02 0.13 -0.28 -0.38 -0.27 0.09 -0.01 -0.00 0.01 -0.03 -0.02 0.00 -0.13 0.03 -0.21 -0.01 -0.02 0.01 0.04 0.16 -0.02 0.01 -0.08 -0.12 -0.01 -0.01 -0.02 -0.02 0.08 0.13 -0.11 -0.14 0.08 0.11 -0.14 -0.18 0.00 -0.00 -0.00 -0.07 -0.08 0.00 -0.01 -0.00 -0.00 0.17 -0.15 0.15 -0.00 0.00 0.01 0.14 0.24 -0.05 -0.01 0.03 0.02 -0.19 -0.19 0.04 -0.02 0.00 -0.01 0.14 0.16 0.44 0.30 -0.30 -0.24 -0.00 -0.01 0.01 0.04 0.06 -0.02 -0.08 -0.03 -0.22 0.02 0.03 -0.01 -0.07 -0.22 0.02 -0.02 0.12 0.16 0.00 -0.01 0.01 0.08 -0.03 -0.09 -0.22 0.01 0.11 -0.01 0.03 0.04 0.01 0.02 0.01 -0.14 -0.21 0.06 -0.02 0.00 0.01 0.33 -0.18 -0.43 0.01 -0.03 -0.04 -0.04 0.05 0.06 -0.00 -0.01 -0.01 0.11 0.08 0.05 -0.01 -0.03 -0.00 0.18 0.62 -0.02 -0.03 0.24 0.09 0.00 -0.00 -0.00 -0.01 -0.03 0.02 0.01 0.01 0.05 0.01 -0.01 -0.01 -0.02 0.04 -0.03 -0.08 0.01 -0.05 0.00 0.01 -0.00 -0.04 0.01 0.03 0.04 -0.00 -0.02 -0.09 0.04 0.08 0.00 0.01 -0.00 -0.09 -0.07 -0.02 -0.01 -0.01 0.02 0.15 -0.11 -0.05 -0.03 0.01 0.06 0.24 0.06 -0.23 0.00 -0.02 0.00 0.16 0.14 0.02 -0.02 0.00 -0.01 -0.09 -0.33 0.08 0.28 0.52 0.00 0.01 0.01 0.02 -0.06 -0.04 -0.01 -0.26 0.08 -0.45 -0.01 -0.01 0.00 0.02 0.05 -0.00 -0.04 -0.01 -0.04 0.00 -0.01 0.00 0.04 -0.01 -0.03 -0.25 -0.02 0.14 -0.02 -0.02 -0.01 -0.01 -0.02 -0.01 0.19 0.32 -0.10 0.01 -0.00 0.01 -0.35 0.22 0.19 -0.06 0.02 0.11 0.13 -0.31 -0.29 -0.00 -0.01 0.00 0.15 0.11 0.12 0.01 -0.03 -0.01 0.13 0.39 -0.03 -0.06 0.05 0.04 0.01 0.01 0.02 -0.04 -0.00 -0.05 -0.12 0.03 -0.23 0.00 0.01 -0.01 -0.07 -0.14 0.00 -0.01 0.06 0.08 0.01 0.01 -0.00 -0.02 -0.00 0.00 -0.20 -0.02 0.12 0.05 -0.03 -0.04 0.01 -0.00 0.00 0.02 0.01 0.00 0.00 -0.01 -0.02 -0.01 -0.05 0.34 -0.01 -0.05 -0.02 -0.05 0.27 0.18 -0.03 -0.01 -0.02 0.45 0.29 0.45 -0.00 -0.00 -0.02 -0.02 -0.13 0.08 0.11 0.12 -0.03 -0.01 -0.00 -0.02 -0.00 -0.03 0.04 0.15 -0.02 0.32 0.00 -0.00 -0.01 0.01 -0.09 0.01 -0.17 0.07 -0.01 0.00 -0.00 -0.00 0.02 0.00 -0.01 -0.15 -0.02 0.09 0.03 0.08 0.10 -0.01 -0.01 0.00 0.17 0.20 -0.01 -0.01 -0.01 -0.02 -0.02 -0.05 0.34 0.03 -0.01 -0.04 0.00 0.26 0.11 0.02 -0.00 0.00 -0.34 -0.22 -0.35 -0.01 -0.02 -0.01 0.02 0.11 -0.06 0.12 0.55 0.09 -0.01 -0.01 -0.01 0.04 0.03 0.01 0.10 -0.04 0.17 0.01 0.01 0.01 -0.07 -0.02 -0.02 0.08 -0.00 0.05 -0.03 -0.01 0.00 0.01 0.02 0.02 0.63 0.04 -0.37 -0.01 0.02 0.02 -0.01 -0.01 -0.00 0.15 0.18 -0.01 -0.01 -0.00 0.00 0.05 -0.05 0.06 0.03 0.04 -0.03 0.10 0.04 -0.10 -0.01 -0.00 -0.01 0.14 0.10 0.11 -0.02 -0.01 -0.00 0.13 0.32 0.18 0.18 0.09 -0.06 -0.01 -0.00 -0.00 -0.01 0.01 -0.02 0.09 -0.03 0.16 -0.03 -0.01 0.01 0.10 0.05 0.04 0.26 -0.10 0.07 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.12 0.01 -0.07 -0.06 -0.01 -0.00 -0.00 -0.01 0.01 0.14 0.13 0.02 0.01 -0.01 -0.02 -0.10 0.06 0.01 0.05 -0.04 -0.10 -0.45 0.14 0.58 0.00 -0.01 0.01 0.06 0.06 0.02 -0.00 -0.01 0.00 0.04 0.12 0.02 0.02 0.01 -0.00 0.03 0.01 -0.00 -0.00 -0.11 0.12 -0.27 0.12 -0.46 -0.00 -0.00 0.00 0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.01 0.01 0.03 0.04 -0.27 -0.05 0.16 -0.04 0.01 0.01 -0.03 -0.01 -0.00 0.23 0.26 0.00 -0.02 -0.00 0.01 0.22 -0.13 -0.26 0.08 0.07 -0.08 -0.01 0.05 0.02 -0.00 -0.00 -0.01 0.10 0.08 0.08 0.00 0.01 0.00 -0.07 -0.19 -0.02 -0.05 -0.09 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.00 0.00 0.01 -0.02 0.01 -0.02 -0.07 -0.03 -0.03 0.65 -0.13 0.31 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.05 0.02 -0.03 0.04 -0.02 -0.03 0.00 -0.02 0.00 0.39 0.55 -0.11 -0.02 -0.01 0.02 0.26 -0.16 -0.30 -0.07 -0.08 0.05 0.04 0.04 -0.03 -0.00 0.00 0.00 -0.04 -0.03 -0.01 -0.00 0.01 0.01 -0.04 -0.11 0.00 -0.01 -0.07 -0.01 -0.00 -0.00 -0.00 0.01 0.01 -0.01 0.03 -0.01 0.04 0.02 0.00 0.01 -0.00 -0.12 0.03 -0.48 0.13 -0.18 -0.00 -0.03 -0.01 0.11 0.18 0.24 -0.10 0.34 -0.10 0.09 -0.05 -0.06 -0.00 -0.00 -0.02 0.19 -0.07 0.18 -0.00 0.00 -0.00 0.02 -0.01 0.01 -0.08 0.07 0.19 -0.02 -0.01 0.01 -0.01 -0.00 0.01 0.02 0.08 -0.12 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 0.01 0.02 -0.04 -0.01 0.00 -0.05 -0.02 0.13 0.45 -0.08 -0.18 0.29 0.50 -0.00 -0.01 -0.00 0.04 0.06 0.08 -0.03 0.12 -0.03 -0.35 0.20 0.23 -0.00 -0.00 -0.00 0.02 -0.01 0.02 0.00 -0.00 0.00 -0.03 0.02 -0.03 -0.01 0.01 0.02 0.01 0.04 0.00 0.03 0.01 -0.04 -0.10 -0.35 0.42 0.00 -0.00 -0.01 0.02 -0.02 0.09 -0.07 0.02 0.04 -0.00 -0.04 -0.00 0.24 0.32 -0.09 -0.26 0.39 0.14 0.00 -0.00 -0.01 0.03 0.05 -0.01 -0.05 0.05 0.07 -0.00 -0.04 -0.01 0.14 0.22 0.29 -0.12 0.43 -0.12 0.05 -0.03 -0.03 0.01 -0.00 0.05 -0.38 0.23 -0.42 0.00 -0.00 0.01 -0.03 0.03 -0.03 0.17 -0.17 -0.42 0.04 0.02 -0.03 -0.00 -0.00 0.01 0.02 0.05 -0.06 0.00 0.00 -0.00 0.01 -0.01 0.03 -0.03 0.00 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.03 0.01 0.00 -0.02 -0.04 0.00 0.01 0.00 -0.05 -0.08 -0.11 0.04 -0.16 0.05 0.26 -0.16 -0.19 0.00 -0.00 0.01 -0.04 0.03 -0.05 0.00 -0.01 0.00 -0.04 0.04 -0.04 0.02 -0.02 -0.05 0.03 0.05 -0.00 -0.02 -0.01 0.03 0.11 0.30 -0.34 -0.00 0.00 0.01 -0.02 0.03 -0.12 0.10 -0.03 -0.05 0.00 -0.05 -0.00 0.27 0.37 -0.11 -0.30 0.45 0.19 -0.00 -0.01 -0.00 0.01 0.07 -0.01 0.00 0.03 0.07 0.00 0.03 0.01 -0.12 -0.20 -0.26 0.11 -0.40 0.11 -0.09 0.06 0.07 0.01 -0.01 0.03 -0.23 0.17 -0.27 0.00 -0.00 0.00 -0.02 0.02 -0.02 0.11 -0.11 -0.26 0.03 0.02 -0.02 0.01 0.00 -0.01 -0.04 -0.11 0.11 -0.00 0.00 0.00 -0.00 0.01 -0.03 0.03 -0.01 -0.02 -0.00 0.01 0.00 -0.06 -0.08 0.02 0.07 -0.10 -0.04 0.00 -0.03 -0.02 0.11 0.34 -0.06 -0.13 0.23 0.41 -0.00 0.01 -0.00 -0.04 -0.03 -0.04 0.05 -0.08 0.01 0.08 -0.04 -0.05 0.00 -0.00 0.00 -0.02 0.02 -0.03 -0.00 0.02 -0.01 0.16 -0.13 0.15 0.01 -0.01 -0.02 -0.10 -0.23 0.01 -0.00 -0.00 0.01 0.01 0.08 -0.12 0.02 -0.00 -0.05 0.11 -0.12 0.63 -0.53 0.15 0.29 0.00 -0.00 -0.00 0.03 0.04 -0.01 -0.04 0.05 0.01 -0.00 -0.00 -0.00 0.00 0.03 -0.00 -0.00 0.01 0.03 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.02 -0.03 0.00 0.03 -0.02 -0.02 -0.00 0.00 -0.01 0.04 -0.03 0.05 0.01 -0.05 0.02 -0.40 0.34 -0.39 -0.02 0.02 0.04 0.26 0.59 -0.02 -0.00 -0.00 0.00 0.00 0.03 -0.04 0.01 -0.00 -0.02 0.05 -0.03 0.24 -0.23 0.03 0.12 -0.00 0.00 -0.00 -0.03 -0.04 0.01 0.05 -0.05 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.04 0.03 0.07 0.00 -0.01 0.01 -0.02 0.02 0.03 0.32 -0.30 -0.43 0.00 0.01 -0.00 -0.06 -0.08 -0.02 -0.04 0.04 -0.02 0.06 -0.02 0.05 0.01 -0.01 -0.00 -0.10 0.09 0.05 0.00 -0.00 -0.00 -0.02 0.01 0.00 0.01 -0.00 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.02 0.01 -0.02 -0.04 0.02 -0.02 0.00 0.06 0.28 0.64 -0.30 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.03 0.03 0.07 0.00 -0.01 0.01 0.02 -0.02 -0.04 -0.39 0.36 0.52 -0.00 -0.01 0.00 0.09 0.12 0.02 0.04 -0.03 0.00 -0.09 0.03 -0.08 0.01 -0.01 -0.00 -0.11 0.10 0.05 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.03 0.01 -0.02 0.00 0.05 0.22 0.50 -0.24 -0.01 -0.01 -0.01 -0.01 0.02 -0.02 0.12 0.09 0.23 -0.01 0.08 -0.05 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.08 0.03 -0.07 -0.04 0.03 0.02 0.60 -0.54 -0.27 0.01 -0.00 0.00 -0.06 0.02 0.01 -0.03 0.02 -0.05 -0.02 -0.02 0.01 -0.03 0.02 0.02 0.29 0.23 -0.13 -0.00 -0.01 0.00 0.00 -0.01 0.00 0.06 0.13 -0.07 0.01 0.01 0.02 0.02 -0.04 0.03 -0.17 -0.12 -0.31 -0.00 0.01 -0.01 -0.00 0.00 0.01 0.08 -0.08 -0.11 -0.02 -0.04 -0.00 0.44 0.58 0.11 -0.01 0.01 -0.01 -0.09 0.01 -0.07 -0.00 0.00 0.00 0.06 -0.06 -0.03 -0.02 0.01 0.02 0.44 -0.13 -0.09 -0.09 0.05 -0.16 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.04 0.03 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.02 0.05 -0.02 0.01 0.01 0.01 0.01 -0.02 0.02 -0.12 -0.08 -0.22 0.01 -0.02 0.01 -0.00 0.00 0.00 0.02 -0.02 -0.03 0.02 0.00 0.02 -0.10 -0.14 -0.02 -0.00 0.00 -0.00 -0.28 0.11 -0.23 0.01 -0.01 -0.01 -0.22 0.20 0.09 -0.00 0.00 -0.01 -0.01 0.00 -0.00 0.07 -0.04 0.14 -0.03 -0.03 0.01 -0.07 0.04 0.04 0.58 0.46 -0.26 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.02 -0.02 -0.04 -0.04 0.06 -0.05 0.32 0.23 0.60 0.01 -0.03 0.02 -0.00 0.00 0.01 0.07 -0.07 -0.10 -0.00 -0.03 0.01 0.28 0.36 0.07 -0.01 0.01 -0.00 -0.21 0.07 -0.17 0.01 -0.01 -0.01 -0.21 0.19 0.09 0.01 -0.00 -0.00 -0.17 0.05 0.03 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.01 0.01 0.01 0.06 0.05 -0.03 0.00 0.01 -0.00 0.00 0.01 0.01 -0.06 -0.14 0.07 -0.00 -0.00 -0.01 -0.01 0.01 -0.01 0.08 0.06 0.16 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.05 0.05 0.06 -0.04 0.01 -0.03 0.05 0.10 0.00 0.01 -0.01 0.00 0.61 -0.24 0.51 0.01 -0.01 -0.00 -0.10 0.09 0.04 -0.01 0.00 0.00 0.17 -0.05 -0.04 -0.01 -0.00 0.00 -0.02 -0.02 0.01 -0.02 0.01 0.01 0.33 0.26 -0.15 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.02 0.01 -0.01 -0.01 -0.02 -0.01 0.01 -0.02 0.15 0.11 0.29 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.02 0.02 0.01 -0.22 -0.30 -0.05 0.00 -0.00 0.00 -0.13 0.06 -0.12 0.00 -0.00 -0.00 -0.04 0.03 0.01 -0.05 0.01 0.02 0.77 -0.24 -0.16 -0.07 0.04 -0.10 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.03 0.02 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.02 -0.03 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 0.01 0.03 -0.00 -0.01 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.00 0.08 0.11 0.02 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 0.01 0.00 0.08 -0.08 -0.04 -0.04 0.02 -0.05 0.16 -0.05 -0.06 0.40 -0.24 0.84 0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.08 -0.06 0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.05 0.03 -0.03 0.01 -0.02 -0.06 0.00 -0.00 0.00 0.00 0.00 0.00 0.73 -0.49 0.46 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.04 0.02 0.10 0.00 0.01 -0.01 -0.01 0.01 -0.01 0.09 -0.20 0.12 0.01 0.01 0.01 -0.01 0.33 -0.26 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.02 -0.01 -0.01 0.01 -0.01 0.00 -0.02 0.02 -0.03 0.02 0.02 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.01 -0.04 0.03 0.02 0.58 -0.50 -0.34 0.04 0.05 -0.01 0.01 -0.00 -0.01 -0.08 0.05 0.20 -0.00 -0.02 0.00 0.02 -0.04 0.03 -0.33 0.71 -0.42 -0.02 -0.04 -0.05 -0.00 0.06 -0.05 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.02 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.01 0.22 -0.19 -0.13 0.01 0.02 -0.01 -0.01 0.00 0.02 0.11 -0.07 -0.30 0.01 0.02 -0.00 0.01 -0.01 0.01 -0.09 0.19 -0.11 -0.01 -0.01 -0.02 -0.01 0.60 -0.48 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.04 0.03 -0.02 0.01 -0.00 0.01 0.00 -0.04 0.03 -0.04 0.02 0.03 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.01 0.02 0.02 -0.01 -0.01 -0.29 0.25 0.17 -0.03 -0.04 0.01 0.01 -0.00 -0.02 -0.14 0.09 0.36 -0.01 -0.03 0.00 0.01 -0.01 0.01 -0.11 0.24 -0.14 -0.02 -0.02 -0.04 0.01 -0.36 0.29 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.06 0.04 -0.04 -0.00 0.00 -0.00 -0.00 0.02 -0.02 0.04 -0.03 -0.02 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 0.07 -0.06 -0.04 0.01 0.01 -0.01 0.02 -0.01 -0.05 -0.29 0.18 0.74 -0.01 -0.05 0.00 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 298.150 1.00000 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 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 126.07395 1347.14087 1901.33753 2077.59192 0.99894 -0.04598 -0.00196 0.04577 0.99702 -0.0621 0.00481 0.06194 0.99807 asymmetric 1 0.06429 0.04555 0.04169 1.33968 0.94920 0.86867 447585.8 55.07 57.07 64.18 85.26 103.60 132.49 241.61 254.94 271.74 277.56 289.75 302.16 316.07 328.92 337.01 351.35 370.08 374.83 381.46 410.95 548.34 560.44 588.73 644.08 699.53 752.29 771.76 867.78 952.61 1001.93 1014.74 1065.15 1071.20 1104.19 1190.67 1226.50 2304.95 2316.15 2326.38 2330.27 2343.39 2385.60 2398.60 4700.68 4794.22 4905.13 4971.94 4975.33 5009.22 5049.96 5075.63 5155.17 5505.04 5510.91 5511.18 5513.15 5515.48 0.170476 0.188399 0.189343 0.125731 -535.190355 -535.172433 -535.171489 -535.235101 118.222 59.789 133.884 0.000 0.000 0.000 0.889 2.981 40.409 0.889 2.981 30.055 116.445 53.828 63.420 1 0.594 1.982 5.346 2 0.594 1.981 5.276 3 0.595 1.980 5.043 4 0.597 1.974 4.482 5 0.598 1.967 4.098 6 0.602 1.955 3.615 7 0.625 1.882 2.459 8 0.628 1.870 2.358 9 0.633 1.855 2.239 10 0.635 1.850 2.200 11 0.638 1.838 2.120 12 0.642 1.826 2.044 13 0.647 1.811 1.962 14 0.651 1.797 1.890 15 0.654 1.788 1.846 16 0.660 1.772 1.772 17 0.667 1.751 1.681 18 0.669 1.745 1.658 19 0.671 1.737 1.628 20 0.683 1.700 1.500 21 0.751 1.510 1.035 22 0.757 1.493 1.002 23 0.774 1.450 0.929 24 0.807 1.366 0.803 25 0.842 1.281 0.694 26 0.878 1.199 0.603 27 0.891 1.170 0.573 28 0.962 1.025 0.444 0.147243e-57 -57.831965 -133.163020 0.381669e+21 20.581687 47.391085 0.320466e-71 -71.494218 -164.621522 1 0.540618e+01 0.732891 1.687543 2 0.521662e+01 0.717390 1.651851 3 0.463633e+01 0.666174 1.533923 4 0.348505e+01 0.542209 1.248481 5 0.286352e+01 0.456900 1.052051 6 0.223199e+01 0.348692 0.802892 7 0.120088e+01 0.079499 0.183053 8 0.113460e+01 0.054842 0.126279 9 0.106013e+01 0.025359 0.058392 10 0.103637e+01 0.015514 0.035723 11 0.989583e+00 -0.004548 -0.010472 12 0.945717e+00 -0.024239 -0.055812 13 0.900529e+00 -0.045502 -0.104773 14 0.862078e+00 -0.064454 -0.148410 15 0.839284e+00 -0.076091 -0.175207 16 0.801398e+00 -0.096152 -0.221397 17 0.756151e+00 -0.121391 -0.279514 18 0.745353e+00 -0.127638 -0.293897 19 0.730724e+00 -0.136246 -0.313719 20 0.671109e+00 -0.173207 -0.398824 21 0.474044e+00 -0.324181 -0.746455 22 0.461058e+00 -0.336245 -0.774232 23 0.432632e+00 -0.363881 -0.837868 24 0.383801e+00 -0.415894 -0.957631 25 0.342154e+00 -0.465778 -1.072493 26 0.307898e+00 -0.511593 -1.177986 27 0.296370e+00 -0.528166 -1.216147 28 0.246773e+00 -0.607702 -1.399287 0.830679e+07 6.919433 15.932584 1 0.592925e+01 0.773000 1.779898 2 0.574053e+01 0.758952 1.747552 3 0.516321e+01 0.712920 1.641559 4 0.402073e+01 0.604305 1.391464 5 0.340684e+01 0.532352 1.225786 6 0.278730e+01 0.445184 1.025075 7 0.180081e+01 0.255468 0.588237 8 0.173988e+01 0.240521 0.553819 9 0.167212e+01 0.223269 0.514095 10 0.165068e+01 0.217662 0.501186 11 0.160873e+01 0.206482 0.475443 12 0.156976e+01 0.195832 0.450921 13 0.153003e+01 0.184699 0.425284 14 0.149658e+01 0.175101 0.403185 15 0.147693e+01 0.169361 0.389967 16 0.144458e+01 0.159743 0.367822 17 0.140651e+01 0.148144 0.341113 18 0.139752e+01 0.145360 0.334703 19 0.138541e+01 0.141580 0.325999 20 0.133689e+01 0.126096 0.290347 21 0.118900e+01 0.075181 0.173111 22 0.118013e+01 0.071929 0.165623 23 0.116119e+01 0.064903 0.149444 24 0.113032e+01 0.053201 0.122501 25 0.110586e+01 0.043701 0.100626 26 0.108720e+01 0.036309 0.083604 27 0.108124e+01 0.033920 0.078105 28 0.105758e+01 0.024314 0.055984 0.100000e+01 0.000000 0.000000 0.556406e+08 7.745392 17.834424 0.825775e+06 5.916862 13.624078 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9241 -0.4672 5.4333 6.1878 -44.8774 -47.7688 -47.9378 -20.8912 -2.3488 -9.3601 1.9840 -0.9075 -1.0765 -20.8912 -2.3488 -9.3601 15.6203 -8.5755 51.4005 -5.5082 5.1515 -7.2634 -25.8225 -2.0584 18.1741 4.3823 -825.7987 -504.4120 -394.0206 -160.3752 -31.3969 -77.8179 -79.4485 -15.9333 -18.6982 -221.9835 -204.0527 -161.3363 -9.4794 9.2302 -34.3587 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3608314 1.811E-9 1.382E-5 0.1704764 0.1883987 -535.1724327 -535.1714885 -535.2351009 3.3602131,-4.2519238,0.8917107,-16.470903,-2.8054154,-0.3400046 C01 [X(H14O7)] -0.1997878 0.5809265 -2.3556973 -0.6770442 0.0468126 -0.1232554 0.0507495 -1.1303311 0.0026641 -0.1090765 -0.002098 -1.0027851 0.2675692 0.0227194 0.0364042 -0.019092 0.4186997 -0.0212462 -0.0083322 -0.0165399 0.4065999 0.3599883 0.0932791 0.0626823 0.1121762 0.7415403 0.2347117 0.0911086 0.2475166 0.6162045 0.3988841 0.0146748 -0.0030678 -0.001502 0.4005912 0.049306 0.0547129 0.0245199 0.2972132 -1.1457073 -0.0368521 -0.0361302 -0.0434915 -0.8188533 0.23063 -0.0625332 0.2760426 -1.0079541 0.7740888 -0.1388982 0.3493298 -0.1414993 0.463208 -0.1872729 0.3384348 -0.1745976 0.6522335 -1.073679 0.0087718 -0.129886 0.0045824 -1.1617655 0.0165309 -0.1246313 0.0193304 -1.0540892 0.6276938 0.249566 -0.0650947 0.3043239 0.6620476 -0.1001072 -0.0504858 -0.081172 0.4320757 0.4057881 0.0323404 -0.0091693 0.0491308 0.3560142 -0.0360974 0.0368081 -0.0768352 0.3246442 0.4418101 -0.1451037 -0.0777756 -0.1873802 0.6973815 0.2079906 -0.0959546 0.1857254 0.5512637 -1.0116186 0.0615136 -0.043292 0.0733467 -1.1168448 -0.0203173 -0.0766614 -0.0124304 -0.850238 0.8321644 -0.2884504 0.152716 -0.2688356 0.5740635 -0.046441 0.1326728 -0.0383448 0.3522993 -1.0836549 -0.0408788 0.0363826 -0.040778 -1.1729185 0.0021069 0.0447508 0.007187 -0.8808442 0.5445618 -0.1888606 0.1262479 -0.1771143 0.6902828 -0.1886171 0.0921272 -0.1355109 0.4483095 0.4277076 -0.0091627 -0.0498679 -0.0041701 0.5410467 0.2404453 -0.0260913 0.1930553 0.6092517 -0.6792697 0.001711 0.1512008 0.0097295 -1.1368595 -0.0177202 0.1241665 -0.0245508 -1.0057153 0.2746305 0.0347553 -0.0414818 -0.0078955 0.4108571 0.0273258 -0.0020011 0.0224488 0.4100541 0.3690569 0.1269846 -0.0877579 0.1477855 0.7684037 -0.2309374 -0.1015497 -0.2342717 0.5901574 -1.0250743 0.0236253 0.1939911 0.027368 -1.0880771 0.0202259 0.1553428 -0.0007269 -0.9952348 0.3206165 -0.0125793 -0.0767272 -0.0288029 0.4109223 -0.0187512 -0.017234 0.0052426 0.3613786 0.6514878 0.1440319 -0.3654488 0.1413691 0.4905913 -0.1644293 -0.3955733 -0.1839902 0.7451756 75.1129211|-1.8741379|77.7248451|-0.4836462|-0.8074974|75.1151359 -0.000012241 -0.000007632 -0.000019448 0.000002048 -0.000002887 -0.000015367 -0.000000319 0.000009835 -0.000008492 0.000009148 0.000020669 0.000016117 0.000012395 -0.000011698 -0.000008342 -0.000011854 -0.000007207 0.000006319 -0.000005546 0.000019708 0.000005820 0.000018394 0.000015503 0.000008482 0.000008943 0.000005769 -0.000005313 0.000005892 -0.000002210 -0.000005294 -0.000021107 -0.000022762 0.000020400 0.000000857 0.000014709 -0.000012271 -0.000032230 0.000008057 -0.000000611 0.000012452 -0.000002203 0.000006866 0.000010930 -0.000018281 -0.000035499 -0.000009515 0.000006216 0.000013884 0.000005203 0.000014875 0.000015582 0.000008115 -0.000004379 0.000016557 -0.000002057 -0.000043035 0.000004684 0.000012294 -0.000006674 -0.000000327 -0.000011800 0.000013627 -0.000003747 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:.143,2.9448,-.218;-.648,3.2802,.2215;-.1853,2.2713,-.8515;2.2434,-.7442,-1.782;-2.4541,-.159,-.0205;-1.8349,-.3917,.7141;-.61,-.8691,1.874;.0851,-.1878,1.7465;-2.9914,.5672,.3193;-.2439,-1.6543,1.4155;1.5663,-.6955,-1.0962;.8134,-.1953,-1.4851;1.4639,.9209,1.235;1.0188,1.6955,.8334;1.6811,.3611,.4649;.5565,-2.8733,.2847;1.2822,-3.3155,.742;.9842,-2.1771,-.2594;-.6343,.7949,-1.7981;-.9963,.8587,-2.6904;-1.3587,.4379,-1.2266; 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 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 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:.143,2.9448,-.218;-.648,3.2802,.2215;-.1853,2.2713,-.8515;2.2434,-.7442,-1.782;-2.4541,-.159,-.0205;-1.8349,-.3917,.7141;-.61,-.8691,1.874;.0851,-.1878,1.7465;-2.9914,.5672,.3193;-.2439,-1.6543,1.4155;1.5663,-.6955,-1.0962;.8134,-.1953,-1.4851;1.4639,.9209,1.235;1.0188,1.6955,.8334;1.6811,.3611,.4649;.5565,-2.8733,.2847;1.2822,-3.3155,.742;.9842,-2.1771,-.2594;-.6343,.7949,-1.7981;-.9963,.8587,-2.6904;-1.3587,.4379,-1.2266; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-solo/ CONF91 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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 35 390.0218253936 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) -0.0182493096 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965088 0.000000 0.981132 1.543763 0.000000 4.524007 5.345148 3.982270 0.000000 4.051846 3.892129 3.427002 5.051015 0.000000 3.989094 3.890260 3.501950 4.794532 0.988563 0.000000 4.414634 4.466379 4.179806 4.639454 2.737569 1.753184 0.000000 3.698040 3.858730 3.587461 4.173567 3.093714 2.189506 0.981652 0.000000 3.970661 3.586296 3.485503 5.791299 0.965127 1.553391 3.186126 3.474520 0.000000 4.895848 5.092922 4.533544 4.152047 3.030355 2.148767 0.980207 1.538995 3.699397 0.000000 4.006078 4.737700 3.454034 0.965028 4.196300 3.864893 3.686269 3.245404 4.936690 3.241103 0.000000 3.451793 4.138499 2.735538 1.560304 3.580919 3.447911 3.709911 3.312627 4.279441 3.414644 0.984033 0.000000 2.819917 3.324655 2.982787 3.533137 4.253654 3.588358 2.813099 1.841701 4.562204 3.095317 2.838646 3.011305 0.000000 1.852862 2.379868 2.149484 3.780541 4.028572 3.537513 3.211364 2.291765 4.197518 3.626884 3.120898 2.998753 0.979478 0.000000 3.083449 3.742361 2.977535 2.566479 4.196019 3.604311 2.957717 2.119173 4.679373 2.944676 1.888573 2.205683 0.976545 1.534640 0.000000 5.854321 6.270547 5.320531 3.413192 4.065058 3.472944 2.811304 3.093679 4.942282 1.845345 2.769300 3.220173 4.015237 4.624726 3.428999 0.000000 6.435043 6.891959 5.992078 3.729078 4.950246 4.273785 3.293433 3.496349 5.789446 2.354181 3.213053 3.861984 4.268852 5.018704 3.708485 0.964983 0.000000 5.190636 5.716404 4.637550 2.440741 3.994029 3.476002 2.967124 2.964673 4.865380 2.141701 1.798358 2.336445 3.472880 4.023943 2.729929 0.981633 1.545117 0.000000 2.778999 3.202463 1.810384 3.263535 2.716905 3.026635 4.031626 3.748021 3.176646 4.059344 2.748968 1.781679 3.690291 3.235519 3.266635 4.383131 5.198108 3.717561 0.000000 3.429672 3.803224 2.456618 3.727022 3.207726 3.722565 4.895799 4.685222 3.622662 4.872376 3.394761 2.416401 4.633124 4.144670 4.168078 5.019032 5.864900 4.364508 0.965081 0.000000 3.091454 3.268192 2.208879 3.831667 1.735184 2.163626 3.447149 3.363908 2.252135 3.549772 3.139684 2.277265 3.776300 3.387916 3.479689 4.112939 4.993769 3.641887 0.989381 1.565629 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:-2.828,-.579,-.5457;-3.1769,.2061,-.9852;-2.3898,-.242,.2649;.6809,-2.3201,1.7178;-.2479,2.4331,.2835;.2537,1.9508,-.4186;1.1923,.9622,-1.521;.6269,.1675,-1.6329;-.9518,2.9015,-.1819;1.8956,.6552,-.9112;.684,-1.5752,1.1043;-.0135,-.9556,1.417;-.3241,-1.4071,-1.544;-1.2354,-1.13,-1.316;.0645,-1.6391,-.6787;2.9267,-.1023,.4186;3.5805,-.6947,.0276;2.2029,-.6891,.7275;-1.2784,.2869,1.5925;-1.6127,.5204,2.4672;-.9223,1.1208,1.1967; 1.3396826 0.9491956 0.8686697 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= 2.83D-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 -535.360831404383 -535.360831404 1 5.335125345316e+02 -2.045856485293e+03 5.869709146481e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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. PT48.200S Mon Apr 24 15:43:38 2023 -19.13111 -19.13056 -19.12351 -19.12339 -19.12284 -19.11319 -19.11262 -1.02929 -1.01837 -1.01395 -1.01159 -1.00581 -0.99836 -0.99013 -0.54813 -0.53838 -0.53230 -0.53027 -0.52860 -0.51983 -0.51692 -0.43278 -0.42321 -0.41076 -0.40093 -0.39439 -0.39303 -0.37367 -0.33271 -0.32739 -0.32406 -0.32232 -0.32004 -0.31711 -0.31197 0.00671 0.04245 0.05520 0.06071 0.08150 0.08996 0.10669 0.11526 0.11641 0.13596 0.14578 0.14992 0.15239 0.15719 0.16589 0.16831 0.17826 0.18692 0.19222 0.20311 0.21029 0.22238 0.22959 0.23946 0.24367 0.24898 0.25485 0.26717 0.26954 0.27322 0.27922 0.28137 0.28291 0.29616 0.30541 0.31628 0.38477 0.40546 0.43098 0.45850 0.46204 0.46698 0.49476 0.51471 0.52538 0.53481 0.54931 0.55423 0.58378 0.58866 0.60811 0.61434 0.63141 0.64096 0.64499 0.67445 0.90500 0.92813 0.96738 0.97440 0.98447 0.99233 1.00940 1.02180 1.02378 1.03952 1.04417 1.05051 1.06413 1.07276 1.07432 1.08561 1.09462 1.09631 1.10401 1.10945 1.13012 1.21975 1.22434 1.25302 1.25486 1.25940 1.28411 1.29732 1.32231 1.33891 1.35474 1.37379 1.37748 1.39495 1.41152 1.41649 1.42547 1.46164 1.48074 1.49990 1.52940 1.53939 1.57216 1.59362 1.59528 1.61355 1.64280 1.66327 1.68466 1.69886 1.71315 1.74730 1.76249 1.78149 1.81873 1.85319 2.01359 2.02736 2.04053 2.04357 2.05685 2.22959 2.25942 2.29496 2.30735 2.31731 2.32358 2.34394 2.39586 2.44938 2.53915 2.56488 2.57155 2.58949 2.60625 2.66395 2.67100 2.70973 2.71707 2.75314 2.76389 2.77297 2.80882 2.82878 3.06733 3.07420 3.07943 3.08589 3.10705 3.11751 3.12046 3.13880 3.14066 3.14564 3.16553 3.17401 3.18302 3.18660 3.29786 3.30426 3.32055 3.32945 3.33918 3.35566 3.36949 3.67214 3.69220 3.69918 3.71665 3.73953 3.74383 3.75818 3.89188 3.90604 3.91466 3.92101 3.93211 3.93791 3.94307 4.99546 5.00646 5.01618 5.03045 5.03673 5.04298 5.04948 5.34733 5.37234 5.39175 5.40809 5.45493 5.47487 5.48855 5.64408 5.64905 5.65894 5.67160 5.68412 5.72388 5.74713 49.86891 49.87647 49.90261 49.90713 49.93179 49.93541 49.96662 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 -0.696466 0.306883 0.384352 0.349652 -0.730335 0.405773 -0.758411 0.377747 0.313221 0.377175 -0.736004 0.399622 -0.740351 0.388899 0.344265 -0.734991 0.320324 0.408380 -0.747786 0.343925 0.424125 -0.00000 -2.9241 -0.4672 5.4333 6.1878 -44.8774 -47.7688 -47.9378 -20.8912 -2.3488 -9.3601 1.9840 -0.9075 -1.0765 -20.8912 -2.3488 -9.3601 15.6203 -8.5755 51.4005 -5.5082 5.1515 -7.2634 -25.8225 -2.0584 18.1742 4.3823 -825.7985 -504.4120 -394.0205 -160.3752 -31.3969 -77.8179 -79.4485 -15.9333 -18.6982 -221.9835 -204.0527 -161.3363 -9.4794 9.2302 -34.3587 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF91 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3608314 RMSD=2.565e-09 Dipole=-0.199788,0.5809263,-2.3556976 Quadrupole=3.3602151,-4.251925,0.8917098,-16.4709048,-2.8054143,-0.3400043 PG=C01 [X(H14O7)] 0 0.1430475639 2.944759652 -0.2180003723 0 -0.6479528681 3.2801908452 0.2215442757 0 -0.1853154851 2.2713239977 -0.851469171 0 2.2434380999 -0.7442462968 -1.7820440124 0 -2.4541323301 -0.1589652478 -0.0205008852 0 -1.8348711754 -0.3916962024 0.7140804195 0 -0.6100038992 -0.8690769186 1.8740215848 0 0.0851365883 -0.1877816706 1.746516902 0 -2.9914161878 0.5672313253 0.319257102 0 -0.2439370901 -1.6542892648 1.4154988451 0 1.5663055584 -0.6955406914 -1.0961874984 0 0.8133945331 -0.195315538 -1.4850590151 0 1.4639172188 0.9209093828 1.2350181094 0 1.0188064867 1.6954757871 0.8333959461 0 1.6811421493 0.3610576946 0.4649406363 0 0.5565365858 -2.8732615967 0.2847264478 0 1.282170573 -3.3154791794 0.741990316 0 0.9842342991 -2.1770951647 -0.2593594714 0 -0.6343000639 0.794917532 -1.7981090855 0 -0.9963145508 0.8587243853 -2.6904406373 0 -1.3587457663 0.4378951826 -1.2266307787 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 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 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:.143,2.9448,-.218;-.648,3.2802,.2215;-.1853,2.2713,-.8515;2.2434,-.7442,-1.782;-2.4541,-.159,-.0205;-1.8349,-.3917,.7141;-.61,-.8691,1.874;.0851,-.1878,1.7465;-2.9914,.5672,.3193;-.2439,-1.6543,1.4155;1.5663,-.6955,-1.0962;.8134,-.1953,-1.4851;1.4639,.9209,1.235;1.0188,1.6955,.8334;1.6811,.3611,.4649;.5565,-2.8733,.2847;1.2822,-3.3155,.742;.9842,-2.1771,-.2594;-.6343,.7949,-1.7981;-.9963,.8587,-2.6904;-1.3587,.4379,-1.2266; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-solo/ CONF91 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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 35 390.0218253936 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) -0.0182493096 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965088 0.000000 0.981132 1.543763 0.000000 4.524007 5.345148 3.982270 0.000000 4.051846 3.892129 3.427002 5.051015 0.000000 3.989094 3.890260 3.501950 4.794532 0.988563 0.000000 4.414634 4.466379 4.179806 4.639454 2.737569 1.753184 0.000000 3.698040 3.858730 3.587461 4.173567 3.093714 2.189506 0.981652 0.000000 3.970661 3.586296 3.485503 5.791299 0.965127 1.553391 3.186126 3.474520 0.000000 4.895848 5.092922 4.533544 4.152047 3.030355 2.148767 0.980207 1.538995 3.699397 0.000000 4.006078 4.737700 3.454034 0.965028 4.196300 3.864893 3.686269 3.245404 4.936690 3.241103 0.000000 3.451793 4.138499 2.735538 1.560304 3.580919 3.447911 3.709911 3.312627 4.279441 3.414644 0.984033 0.000000 2.819917 3.324655 2.982787 3.533137 4.253654 3.588358 2.813099 1.841701 4.562204 3.095317 2.838646 3.011305 0.000000 1.852862 2.379868 2.149484 3.780541 4.028572 3.537513 3.211364 2.291765 4.197518 3.626884 3.120898 2.998753 0.979478 0.000000 3.083449 3.742361 2.977535 2.566479 4.196019 3.604311 2.957717 2.119173 4.679373 2.944676 1.888573 2.205683 0.976545 1.534640 0.000000 5.854321 6.270547 5.320531 3.413192 4.065058 3.472944 2.811304 3.093679 4.942282 1.845345 2.769300 3.220173 4.015237 4.624726 3.428999 0.000000 6.435043 6.891959 5.992078 3.729078 4.950246 4.273785 3.293433 3.496349 5.789446 2.354181 3.213053 3.861984 4.268852 5.018704 3.708485 0.964983 0.000000 5.190636 5.716404 4.637550 2.440741 3.994029 3.476002 2.967124 2.964673 4.865380 2.141701 1.798358 2.336445 3.472880 4.023943 2.729929 0.981633 1.545117 0.000000 2.778999 3.202463 1.810384 3.263535 2.716905 3.026635 4.031626 3.748021 3.176646 4.059344 2.748968 1.781679 3.690291 3.235519 3.266635 4.383131 5.198108 3.717561 0.000000 3.429672 3.803224 2.456618 3.727022 3.207726 3.722565 4.895799 4.685222 3.622662 4.872376 3.394761 2.416401 4.633124 4.144670 4.168078 5.019032 5.864900 4.364508 0.965081 0.000000 3.091454 3.268192 2.208879 3.831667 1.735184 2.163626 3.447149 3.363908 2.252135 3.549772 3.139684 2.277265 3.776300 3.387916 3.479689 4.112939 4.993769 3.641887 0.989381 1.565629 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:-2.828,-.579,-.5457;-3.1769,.2061,-.9852;-2.3898,-.242,.2649;.6809,-2.3201,1.7178;-.2479,2.4331,.2835;.2537,1.9508,-.4186;1.1923,.9622,-1.521;.6269,.1675,-1.6329;-.9518,2.9015,-.1819;1.8956,.6552,-.9112;.684,-1.5752,1.1043;-.0135,-.9556,1.417;-.3241,-1.4071,-1.544;-1.2354,-1.13,-1.316;.0645,-1.6391,-.6787;2.9267,-.1023,.4186;3.5805,-.6947,.0276;2.2029,-.6891,.7275;-1.2784,.2869,1.5925;-1.6127,.5204,2.4672;-.9223,1.1208,1.1967; 1.3396826 0.9491956 0.8686697 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= 2.83D-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 -535.360831404383 -535.360831404 1 5.335125345316e+02 -2.045856485293e+03 5.869709146481e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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 7.7956 159.04 0.0096 0.000 35 36 0.68922 -535.074348675 2 Singlet-A 7.9273 156.40 0.0817 0.000 34 36 0.68909 3 Singlet-A 7.9768 155.43 0.0256 0.000 30 36 0.17137 33 36 0.64079 33 37 0.18631 4 Singlet-A 8.0062 154.86 0.0969 0.000 30 36 -0.17362 31 36 0.15793 32 36 0.62897 32 37 -0.13063 5 Singlet-A 8.0423 154.17 0.0213 0.000 31 36 0.65900 32 36 -0.16667 6 Singlet-A 8.1262 152.57 0.0430 0.000 29 36 0.10399 30 36 0.63047 32 36 0.14690 33 36 -0.16309 33 37 -0.10323 7 Singlet-A 8.2775 149.78 0.2250 0.000 29 36 0.67121 30 37 -0.12388 8 Singlet-A 8.8543 140.03 0.0035 0.000 35 37 0.68784 9 Singlet-A 8.9049 139.23 0.0201 0.000 33 36 -0.21893 33 37 0.61614 33 38 0.10082 33 40 0.14492 10 Singlet-A 8.9878 137.95 0.0005 0.000 34 37 0.67233 11 Singlet-A 9.0692 136.71 0.0085 0.000 32 36 0.16365 32 37 0.60023 32 39 -0.17825 34 37 0.12271 35 39 0.10087 12 Singlet-A 9.1248 135.88 0.0103 0.000 31 36 0.11492 31 37 0.45384 31 38 -0.20625 34 38 -0.21583 35 38 0.35095 13 Singlet-A 9.1857 134.98 0.0423 0.000 30 37 0.23384 31 37 -0.37089 34 38 -0.13488 35 38 0.45861 14 Singlet-A 9.1993 134.78 0.0382 0.000 29 36 0.10912 29 37 -0.13464 30 37 0.54199 30 38 -0.13321 33 37 0.10175 33 38 -0.12719 34 38 0.13600 35 38 -0.24467 15 Singlet-A 9.2602 133.89 0.0278 0.000 32 37 -0.11732 34 39 0.17120 35 39 0.62503 35 41 -0.12359 16 Singlet-A 9.3097 133.18 0.0212 0.000 28 36 0.20566 31 37 0.14539 33 38 -0.10653 34 38 0.54780 35 38 0.25216 35 39 0.11514 17 Singlet-A 9.3596 132.47 0.0072 0.000 28 36 0.17863 29 37 0.44516 29 39 0.12992 30 36 0.11597 30 37 0.19189 30 38 0.17286 30 39 0.17807 31 38 -0.22543 33 38 0.14323 18 Singlet-A 9.3839 132.12 0.0381 0.000 28 36 -0.33207 29 37 -0.19445 30 38 0.11957 32 38 -0.12456 33 38 0.42831 34 38 0.23068 35 38 0.13750 19 Singlet-A 9.4180 131.65 0.0323 0.000 28 36 0.26649 29 37 -0.10520 30 37 0.15666 30 38 0.13746 31 37 0.21340 31 38 0.32821 32 38 0.21373 33 38 0.32953 34 38 -0.14037 20 Singlet-A 9.4801 130.78 0.0074 0.000 29 37 0.27014 30 38 -0.28095 30 39 -0.10093 31 39 0.20282 32 38 0.12938 33 38 0.13989 34 39 0.42729 35 39 -0.12987 PT1815.700S Mon Apr 24 15:47:26 2023 -19.13111 -19.13056 -19.12351 -19.12339 -19.12284 -19.11319 -19.11262 -1.02929 -1.01837 -1.01395 -1.01159 -1.00581 -0.99836 -0.99013 -0.54813 -0.53838 -0.53230 -0.53027 -0.52860 -0.51983 -0.51692 -0.43278 -0.42321 -0.41076 -0.40093 -0.39439 -0.39303 -0.37367 -0.33271 -0.32739 -0.32406 -0.32232 -0.32004 -0.31711 -0.31197 0.00671 0.04245 0.05520 0.06071 0.08150 0.08996 0.10669 0.11526 0.11641 0.13596 0.14578 0.14992 0.15239 0.15719 0.16589 0.16831 0.17826 0.18692 0.19222 0.20311 0.21029 0.22238 0.22959 0.23946 0.24367 0.24898 0.25485 0.26717 0.26954 0.27322 0.27922 0.28137 0.28291 0.29616 0.30541 0.31628 0.38477 0.40546 0.43098 0.45850 0.46204 0.46698 0.49476 0.51471 0.52538 0.53481 0.54931 0.55423 0.58378 0.58866 0.60811 0.61434 0.63141 0.64096 0.64499 0.67445 0.90500 0.92813 0.96738 0.97440 0.98447 0.99233 1.00940 1.02180 1.02378 1.03952 1.04417 1.05051 1.06413 1.07276 1.07432 1.08561 1.09462 1.09631 1.10401 1.10945 1.13012 1.21975 1.22434 1.25302 1.25486 1.25940 1.28411 1.29732 1.32231 1.33891 1.35474 1.37379 1.37748 1.39495 1.41152 1.41649 1.42547 1.46164 1.48074 1.49990 1.52940 1.53939 1.57216 1.59362 1.59528 1.61355 1.64280 1.66327 1.68466 1.69886 1.71315 1.74730 1.76249 1.78149 1.81873 1.85319 2.01359 2.02736 2.04053 2.04357 2.05685 2.22959 2.25942 2.29496 2.30735 2.31731 2.32358 2.34394 2.39586 2.44938 2.53915 2.56488 2.57155 2.58949 2.60625 2.66395 2.67100 2.70973 2.71707 2.75314 2.76389 2.77297 2.80882 2.82878 3.06733 3.07420 3.07943 3.08589 3.10705 3.11751 3.12046 3.13880 3.14066 3.14564 3.16553 3.17401 3.18302 3.18660 3.29786 3.30426 3.32055 3.32945 3.33918 3.35566 3.36949 3.67214 3.69220 3.69918 3.71665 3.73953 3.74383 3.75818 3.89188 3.90604 3.91466 3.92101 3.93211 3.93791 3.94307 4.99546 5.00646 5.01618 5.03045 5.03673 5.04298 5.04948 5.34733 5.37234 5.39175 5.40809 5.45493 5.47487 5.48855 5.64408 5.64905 5.65894 5.67160 5.68412 5.72388 5.74713 49.86891 49.87647 49.90261 49.90713 49.93179 49.93541 49.96662 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 -0.696466 0.306883 0.384352 0.349652 -0.730335 0.405773 -0.758411 0.377747 0.313221 0.377175 -0.736004 0.399622 -0.740351 0.388899 0.344265 -0.734991 0.320324 0.408380 -0.747786 0.343925 0.424125 -0.00000 -2.9241 -0.4672 5.4333 6.1878 -44.8774 -47.7688 -47.9378 -20.8912 -2.3488 -9.3601 1.9840 -0.9075 -1.0765 -20.8912 -2.3488 -9.3601 15.6203 -8.5755 51.4005 -5.5082 5.1515 -7.2634 -25.8225 -2.0584 18.1742 4.3823 -825.7985 -504.4120 -394.0205 -160.3752 -31.3969 -77.8179 -79.4485 -15.9333 -18.6982 -221.9835 -204.0527 -161.3363 -9.4794 9.2302 -34.3587 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF91 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3608314 RMSD=2.565e-09 PG=C01 [X(H14O7)] 0 0.1430475639 2.944759652 -0.2180003723 0 -0.6479528681 3.2801908452 0.2215442757 0 -0.1853154851 2.2713239977 -0.851469171 0 2.2434380999 -0.7442462968 -1.7820440124 0 -2.4541323301 -0.1589652478 -0.0205008852 0 -1.8348711754 -0.3916962024 0.7140804195 0 -0.6100038992 -0.8690769186 1.8740215848 0 0.0851365883 -0.1877816706 1.746516902 0 -2.9914161878 0.5672313253 0.319257102 0 -0.2439370901 -1.6542892648 1.4154988451 0 1.5663055584 -0.6955406914 -1.0961874984 0 0.8133945331 -0.195315538 -1.4850590151 0 1.4639172188 0.9209093828 1.2350181094 0 1.0188064867 1.6954757871 0.8333959461 0 1.6811421493 0.3610576946 0.4649406363 0 0.5565365858 -2.8732615967 0.2847264478 0 1.282170573 -3.3154791794 0.741990316 0 0.9842342991 -2.1770951647 -0.2593594714 0 -0.6343000639 0.794917532 -1.7981090855 0 -0.9963145508 0.8587243853 -2.6904406373 0 -1.3587457663 0.4378951826 -1.2266307787 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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 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:.143,2.9448,-.218;-.648,3.2802,.2215;-.1853,2.2713,-.8515;2.2434,-.7442,-1.782;-2.4541,-.159,-.0205;-1.8349,-.3917,.7141;-.61,-.8691,1.874;.0851,-.1878,1.7465;-2.9914,.5672,.3193;-.2439,-1.6543,1.4155;1.5663,-.6955,-1.0962;.8134,-.1953,-1.4851;1.4639,.9209,1.235;1.0188,1.6955,.8334;1.6811,.3611,.4649;.5565,-2.8733,.2847;1.2822,-3.3155,.742;.9842,-2.1771,-.2594;-.6343,.7949,-1.7981;-.9963,.8587,-2.6904;-1.3587,.4379,-1.2266; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-solo/ CONF91 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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 35 390.0218253936 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) -0.0182493096 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965088 0.000000 0.981132 1.543763 0.000000 4.524007 5.345148 3.982270 0.000000 4.051846 3.892129 3.427002 5.051015 0.000000 3.989094 3.890260 3.501950 4.794532 0.988563 0.000000 4.414634 4.466379 4.179806 4.639454 2.737569 1.753184 0.000000 3.698040 3.858730 3.587461 4.173567 3.093714 2.189506 0.981652 0.000000 3.970661 3.586296 3.485503 5.791299 0.965127 1.553391 3.186126 3.474520 0.000000 4.895848 5.092922 4.533544 4.152047 3.030355 2.148767 0.980207 1.538995 3.699397 0.000000 4.006078 4.737700 3.454034 0.965028 4.196300 3.864893 3.686269 3.245404 4.936690 3.241103 0.000000 3.451793 4.138499 2.735538 1.560304 3.580919 3.447911 3.709911 3.312627 4.279441 3.414644 0.984033 0.000000 2.819917 3.324655 2.982787 3.533137 4.253654 3.588358 2.813099 1.841701 4.562204 3.095317 2.838646 3.011305 0.000000 1.852862 2.379868 2.149484 3.780541 4.028572 3.537513 3.211364 2.291765 4.197518 3.626884 3.120898 2.998753 0.979478 0.000000 3.083449 3.742361 2.977535 2.566479 4.196019 3.604311 2.957717 2.119173 4.679373 2.944676 1.888573 2.205683 0.976545 1.534640 0.000000 5.854321 6.270547 5.320531 3.413192 4.065058 3.472944 2.811304 3.093679 4.942282 1.845345 2.769300 3.220173 4.015237 4.624726 3.428999 0.000000 6.435043 6.891959 5.992078 3.729078 4.950246 4.273785 3.293433 3.496349 5.789446 2.354181 3.213053 3.861984 4.268852 5.018704 3.708485 0.964983 0.000000 5.190636 5.716404 4.637550 2.440741 3.994029 3.476002 2.967124 2.964673 4.865380 2.141701 1.798358 2.336445 3.472880 4.023943 2.729929 0.981633 1.545117 0.000000 2.778999 3.202463 1.810384 3.263535 2.716905 3.026635 4.031626 3.748021 3.176646 4.059344 2.748968 1.781679 3.690291 3.235519 3.266635 4.383131 5.198108 3.717561 0.000000 3.429672 3.803224 2.456618 3.727022 3.207726 3.722565 4.895799 4.685222 3.622662 4.872376 3.394761 2.416401 4.633124 4.144670 4.168078 5.019032 5.864900 4.364508 0.965081 0.000000 3.091454 3.268192 2.208879 3.831667 1.735184 2.163626 3.447149 3.363908 2.252135 3.549772 3.139684 2.277265 3.776300 3.387916 3.479689 4.112939 4.993769 3.641887 0.989381 1.565629 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:-2.828,-.579,-.5457;-3.1769,.2061,-.9852;-2.3898,-.242,.2649;.6809,-2.3201,1.7178;-.2479,2.4331,.2835;.2537,1.9508,-.4186;1.1923,.9622,-1.521;.6269,.1675,-1.6329;-.9518,2.9015,-.1819;1.8956,.6552,-.9112;.684,-1.5752,1.1043;-.0135,-.9556,1.417;-.3241,-1.4071,-1.544;-1.2354,-1.13,-1.316;.0645,-1.6391,-.6787;2.9267,-.1023,.4186;3.5805,-.6947,.0276;2.2029,-.6891,.7275;-1.2784,.2869,1.5925;-1.6127,.5204,2.4672;-.9223,1.1208,1.1967; 1.3396826 0.9491956 0.8686697 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= 1.63D-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 -535.366344922085 -535.379828340260 -0.013483418175 -535.379890960343 -0.000062620083 -535.379902811257 -0.000011850914 -535.379909345318 -0.000006534061 -535.379909392915 -0.000000047596 -535.379909402806 -0.000000009892 -535.379909403072 -0.000000000266 -535.379909403 8 5.334646332459e+02 -2.045995886529e+03 5.871391391716e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223832 LenY= 11324028910 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. PT510.400S Mon Apr 24 15:48:30 2023 -19.13078 -19.13033 -19.12334 -19.12308 -19.12269 -19.11307 -19.11237 -1.02838 -1.01741 -1.01283 -1.01049 -1.00473 -0.99724 -0.98895 -0.54711 -0.53732 -0.53116 -0.52912 -0.52748 -0.51869 -0.51577 -0.43279 -0.42328 -0.41099 -0.40110 -0.39465 -0.39326 -0.37391 -0.33290 -0.32765 -0.32421 -0.32258 -0.32031 -0.31730 -0.31221 0.00555 0.04071 0.05367 0.05923 0.07969 0.08809 0.10588 0.11438 0.11514 0.13476 0.14459 0.14882 0.15092 0.15578 0.16372 0.16629 0.17626 0.18470 0.19002 0.20083 0.20670 0.22035 0.22627 0.23192 0.24098 0.24377 0.24982 0.26223 0.26516 0.26998 0.27519 0.27919 0.28019 0.29255 0.29969 0.30672 0.37109 0.38783 0.41589 0.43287 0.43717 0.45323 0.47426 0.48849 0.50037 0.50682 0.51159 0.52911 0.53338 0.54556 0.55599 0.56514 0.57397 0.58346 0.59632 0.60404 0.61743 0.62462 0.64084 0.64572 0.67639 0.69094 0.69256 0.71264 0.71753 0.73043 0.74020 0.75452 0.78089 0.79047 0.79706 0.80803 0.83227 0.85436 0.86359 0.86656 0.87740 0.87958 0.89452 0.90756 0.90915 0.91410 0.92957 0.93670 0.94338 0.94846 0.96210 0.97035 0.97933 0.98553 1.00026 1.01659 1.01906 1.02743 1.04102 1.04560 1.06130 1.07025 1.08119 1.08552 1.09128 1.10325 1.10714 1.11673 1.12676 1.13542 1.15114 1.16825 1.18643 1.19460 1.21189 1.21816 1.24942 1.25454 1.27166 1.27933 1.30533 1.31823 1.32284 1.33571 1.34434 1.36332 1.37200 1.39793 1.40037 1.42219 1.45053 1.47069 1.47263 1.49928 1.52249 1.52625 1.53919 1.55785 1.56790 1.57906 1.59039 1.60278 1.61939 1.63317 1.65154 1.69958 1.71755 1.74400 1.76515 1.81989 1.85807 1.88237 1.91851 1.96901 2.02001 2.04525 2.11112 2.15850 2.19217 2.19865 2.20220 2.24459 2.29665 2.30764 2.31177 2.68416 2.70442 2.72214 2.72932 2.75227 2.75835 2.77000 2.78265 2.81089 2.83834 2.86421 2.88244 2.94601 2.96922 3.09066 3.10297 3.11736 3.13639 3.15930 3.18968 3.20857 3.21819 3.23105 3.25572 3.26881 3.28723 3.29603 3.30521 3.33359 3.35743 3.36842 3.38610 3.40503 3.41143 3.42874 3.45149 3.46036 3.47544 3.47888 3.49062 3.50230 3.51141 3.52604 3.54003 3.55521 3.55727 3.56806 3.59041 3.63253 3.78009 3.81714 3.82095 3.84763 3.88383 3.94890 3.96597 4.01585 4.02051 4.03369 4.04770 4.07107 4.12771 4.13025 4.14268 4.15850 4.17513 4.20677 4.22032 4.24118 4.25576 4.31435 4.33635 4.34142 4.35536 4.36725 4.37350 4.41293 4.62901 4.63967 4.64472 4.64681 4.66196 4.75853 4.78159 4.82596 4.84939 4.84950 4.85991 4.88543 4.89297 4.90774 5.01356 5.02181 5.02399 5.03895 5.05855 5.13339 5.14763 5.16604 5.17991 5.19665 5.21047 5.21535 5.23611 5.25502 5.25973 5.28439 5.29329 5.29695 5.31105 5.31386 5.33874 5.34727 5.36821 5.38008 5.38967 5.39821 5.40187 5.42085 5.42519 5.44915 5.45507 5.46053 5.47318 5.52575 5.56796 5.57087 5.58134 5.59212 5.59785 5.60302 5.60899 5.61348 5.62277 5.65611 5.69601 5.70730 5.70906 5.73606 5.76710 5.77719 5.78544 5.82724 5.85677 5.86876 5.90598 5.95314 6.92740 6.94682 6.95109 6.97736 6.98196 6.99063 7.00250 7.01232 7.02015 7.04403 7.07800 7.08359 7.10167 7.15666 14.35425 14.35894 14.37118 14.37512 14.38007 14.38288 14.38728 14.39003 14.39903 14.40328 14.40498 14.41895 14.43845 14.45083 14.45525 14.46385 14.46955 14.47744 14.49074 14.49681 14.51706 14.66231 14.67585 14.67658 14.67776 14.68646 14.69231 14.69857 15.05284 15.05971 15.06331 15.07348 15.07585 15.08377 15.09339 50.00112 50.01288 50.01761 50.02640 50.05393 50.07057 50.07590 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 -0.742091 0.282405 0.446629 0.306323 -0.797909 0.491665 -0.829498 0.411504 0.292291 0.414974 -0.729479 0.441773 -0.799199 0.420294 0.374834 -0.778962 0.292495 0.470163 -0.752305 0.303545 0.480548 -0.00000 -2.8168 -0.4394 5.2670 5.9891 -44.4812 -47.1894 -47.2833 -19.9564 -2.2322 -8.9713 1.8367 -0.8714 -0.9653 -19.9564 -2.2322 -8.9713 15.4908 -8.1832 49.3861 -5.2574 5.0184 -7.4037 -25.5062 -2.0285 17.7624 4.2300 -819.6340 -500.7240 -389.2182 -151.9363 -29.0619 -75.8562 -76.7099 -16.4916 -17.5365 -219.9402 -202.7844 -158.7243 -8.6017 9.3376 -32.7310 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF91 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3799094 RMSD=7.738e-09 Dipole=-0.1977011,0.5556694,-2.281274 Quadrupole=3.2016402,-4.0958945,0.8942544,-15.7318537,-2.6996896,-0.2982657 PG=C01 [X(H14O7)] 0 0.1430475639 2.944759652 -0.2180003723 0 -0.6479528681 3.2801908452 0.2215442757 0 -0.1853154851 2.2713239977 -0.851469171 0 2.2434380999 -0.7442462968 -1.7820440124 0 -2.4541323301 -0.1589652478 -0.0205008852 0 -1.8348711754 -0.3916962024 0.7140804195 0 -0.6100038992 -0.8690769186 1.8740215848 0 0.0851365883 -0.1877816706 1.746516902 0 -2.9914161878 0.5672313253 0.319257102 0 -0.2439370901 -1.6542892648 1.4154988451 0 1.5663055584 -0.6955406914 -1.0961874984 0 0.8133945331 -0.195315538 -1.4850590151 0 1.4639172188 0.9209093828 1.2350181094 0 1.0188064867 1.6954757871 0.8333959461 0 1.6811421493 0.3610576946 0.4649406363 0 0.5565365858 -2.8732615967 0.2847264478 0 1.282170573 -3.3154791794 0.741990316 0 0.9842342991 -2.1770951647 -0.2593594714 0 -0.6343000639 0.794917532 -1.7981090855 0 -0.9963145508 0.8587243853 -2.6904406373 0 -1.3587457663 0.4378951826 -1.2266307787