Gaussian 09 GINC-KIMIK2025 CBGUSER 000051910 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 248.21629999999988 0 1 AuxInfo=1/0/N:12,15,17,8,9,10,11,14,16,18,6,7,13,5,4,3,2,1/E:(4,5)(6,7)/CRV:2.2,3.2,4.3,5.3,6.3,7.3,10.2,11.3,12.3,13.3,14.1,16.1/rA:30SOO1NN1C3C3C3C3C3C3CC3CC2CC2C2HHHHHHHHHHHH/rB:;;;;;s4;s6;s6;s7s8;s7s9;s6;s2s3s4;s2;s14;s1;s15s16;s1s5;s8;s9;s10;s11;s12;s12;s12;s4;s14;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28736.inp" -scrdir="/scratch/" chk=000051910.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000051910 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 4 4 5 6 6 6 7 7 8 8 9 9 10 11 12 12 12 14 14 14 15 16 16 16 16 18 13 14 13 7 13 26 18 8 9 12 10 11 10 19 11 20 21 22 23 24 25 15 27 28 17 17 29 30 1.8134 1.6904 1.3695 1.4323 1.2249 1.3952 1.3927 1.0173 1.1601 1.3948 1.3949 1.4913 1.3949 1.3949 1.395 1.0868 1.395 1.0869 1.0871 1.0812 1.0953 1.0954 1.0946 1.4628 1.096 1.096 1.2011 1.4645 1.0954 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 16 13 7 7 13 8 8 9 4 4 10 6 6 10 6 6 11 7 7 8 7 7 9 6 6 6 23 23 24 2 2 3 2 2 2 15 15 27 1 1 1 17 17 29 1 2 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 18 14 13 26 26 9 12 12 10 11 11 10 19 19 11 20 20 8 21 21 9 22 22 23 24 25 24 25 25 3 4 4 15 27 28 27 28 28 17 29 30 29 30 30 98.4745 116.0458 128.5982 115.8365 115.5653 120.0047 120.0053 119.99 119.9865 120.0108 120.0027 119.9959 120.6883 119.3156 120.0004 120.6165 119.383 120.0038 120.7791 119.2171 119.9925 124.1762 115.8313 111.1317 111.1705 110.0713 106.9833 108.704 108.6784 123.5486 109.3005 127.1508 110.4907 109.0689 109.0757 109.6822 109.6842 108.8096 111.9981 108.9566 108.9565 109.596 109.5971 107.6326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A45 A46 A47 A48 A49 A50 14 15 1 14 15 1 15 17 18 15 17 18 17 16 5 17 16 5 21 21 29 21 21 29 -1 -1 -1 -2 -2 -2 180.0242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1427 180.2688 179.9222 180.3337 179.8614 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 18 18 18 14 14 13 13 13 13 13 26 26 7 7 26 26 9 9 12 12 8 8 12 12 8 8 8 9 9 9 4 4 11 11 4 4 10 10 6 6 19 19 6 6 20 20 2 2 2 27 27 27 28 28 28 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 14 14 14 14 14 14 14 14 14 16 16 16 13 13 14 14 14 7 7 7 7 13 13 13 13 8 8 8 8 9 9 9 9 12 12 12 12 12 12 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 16 16 16 16 16 16 16 16 16 17 29 30 3 4 15 27 28 10 11 10 11 2 3 2 3 10 19 10 19 11 20 11 20 23 24 25 23 24 25 8 21 8 21 9 22 9 22 7 21 7 21 7 22 7 22 1 29 30 1 29 30 1 29 30 -179.9996 -58.5851 58.5846 0.0101 179.9586 179.9989 -59.3636 59.3545 -179.9911 -0.0071 0.0003 179.9843 -179.9976 -0.0515 0.011 179.9571 0.0088 179.8831 -179.9673 -0.093 0.0008 -179.8804 179.9769 0.0957 -149.0446 -29.9993 90.4746 30.9793 150.0246 -89.5015 -179.996 0.0148 0.02 -179.9692 -179.9944 -0.0377 -0.0104 179.9463 -0.0192 179.9702 -179.8952 0.0941 0.0 -179.9602 179.8826 -0.0775 54.426 -66.6733 175.5192 -65.8897 173.011 55.2035 174.7023 53.6031 -64.2044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 145 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 47384 LenC2= 7053 LenP2D= 22537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.18D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00171 0.00234 0.00749 0.00882 0.01595 0.01625 0.01749 0.01961 0.02034 0.02136 0.02149 0.02152 0.02156 0.02157 0.02160 0.02181 0.02291 0.03212 0.03338 0.03706 0.04456 0.04883 0.04933 0.05849 0.07131 0.07215 0.07268 0.07454 0.09569 0.10253 0.12296 0.13780 0.14629 0.14941 0.15275 0.15845 0.15991 0.15998 0.16000 0.16009 0.16013 0.16250 0.20159 0.21705 0.22328 0.22908 0.23454 0.24156 0.24913 0.24978 0.25038 0.25504 0.26979 0.33118 0.33941 0.34023 0.34148 0.34204 0.34207 0.34224 0.34301 0.34434 0.34963 0.35177 0.35189 0.35567 0.36176 0.36566 0.37214 0.39033 0.42174 0.43118 0.44822 0.45897 0.46457 0.46497 0.46876 0.48669 0.50283 0.55003 0.88791 1.06145 1.24058 RFO step: Lambda=-1.39928614D-08. 1 2 3 0.00145151 0.00000204 0.00000000 0.00000157 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 3.70938 3.29026 2.69645 2.80812 2.37085 2.69496 2.60200 1.93245 2.26783 2.68046 2.68022 2.86982 2.68049 2.68016 2.66276 2.07217 2.66529 2.07289 2.07427 2.06362 2.08725 2.08653 2.09303 2.77263 2.08351 2.09064 2.33248 2.73943 2.08138 2.08145 1.71353 1.99816 2.22953 2.04680 2.00685 2.05181 2.11588 2.11534 2.04976 2.14757 2.08586 2.11670 2.08690 2.07958 2.13215 2.08079 2.07024 2.09805 2.09469 2.09044 2.08179 2.09142 2.10997 1.94613 1.94734 1.94014 1.88403 1.86990 1.87264 2.16040 1.87328 2.24944 1.95741 1.82523 1.89864 1.93802 1.92262 1.91945 1.90718 1.84826 1.84584 1.96284 1.96686 1.92517 3.15662 3.13264 3.16927 3.14934 3.15512 3.12886 3.11256 -1.05246 0.99100 0.09435 -3.05847 1.61313 -2.56825 -0.51799 3.13024 -0.01095 -0.00892 3.13308 -3.11311 0.01650 0.02610 -3.12748 0.00612 -3.13483 -3.11654 0.02570 -0.00652 3.13483 3.11614 -0.02569 -2.55411 -0.44587 1.64374 0.60711 2.71535 -1.47822 3.13979 -0.00581 -0.00220 3.13540 -3.14016 0.00393 0.00185 -3.13725 -0.00190 -3.13950 3.13905 0.00145 0.00262 -3.14150 -3.13873 0.00033 1.50055 -0.54992 -2.73261 -0.54123 -2.59170 1.50880 -2.66717 1.56555 -0.61714 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 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 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -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 0.00009 0.00006 -0.00009 -0.00012 0.00004 -0.00001 -0.00003 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00005 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00013 0.00018 -0.00007 -0.00007 0.00010 0.00000 -0.00005 -0.00001 -0.00002 0.00000 0.00004 0.00003 0.00006 -0.00003 0.00006 -0.00002 -0.00012 0.00001 0.00027 0.00024 0.00026 0.00004 0.00006 0.00122 0.00117 0.00123 -0.00046 -0.00052 -0.00059 -0.00066 -0.00014 -0.00012 -0.00001 0.00001 0.00010 0.00000 0.00012 0.00003 -0.00005 -0.00001 -0.00007 -0.00003 -0.00012 -0.00009 -0.00010 -0.00009 -0.00006 -0.00008 -0.00005 -0.00009 0.00001 -0.00003 0.00011 0.00006 0.00004 -0.00001 -0.00008 -0.00004 0.00001 0.00006 -0.00002 0.00003 -0.00006 -0.00001 -0.00151 -0.00143 -0.00155 -0.00158 -0.00150 -0.00162 -0.00158 -0.00150 -0.00162 0.00005 -0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00013 0.00006 -0.00005 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00004 -0.00004 0.00000 -0.00001 0.00006 -0.00003 -0.00002 0.00000 -0.00003 -0.00002 -0.00003 0.00004 0.00000 0.00004 -0.00013 0.00009 -0.00011 -0.00004 0.00026 -0.00003 -0.00012 -0.00010 -0.00008 0.00025 0.00024 -0.00001 -0.00005 -0.00003 -0.00051 -0.00052 -0.00056 -0.00057 0.00017 0.00016 0.00022 0.00021 -0.00012 0.00006 -0.00012 0.00006 0.00000 -0.00005 0.00001 -0.00005 -0.00004 -0.00005 -0.00005 -0.00004 -0.00005 -0.00005 -0.00010 -0.00009 -0.00008 -0.00008 -0.00002 0.00019 -0.00003 0.00018 0.00016 0.00015 -0.00002 -0.00003 0.00007 -0.00014 0.00012 -0.00009 -0.00157 -0.00159 -0.00160 -0.00155 -0.00157 -0.00157 -0.00156 -0.00158 -0.00158 0.00014 0.00004 -0.00008 -0.00010 0.00005 0.00001 -0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00004 0.00012 0.00003 -0.00004 0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00004 0.00002 -0.00001 -0.00002 0.00004 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00007 -0.00006 -0.00013 0.00016 -0.00001 -0.00010 0.00008 0.00000 -0.00009 -0.00004 -0.00005 0.00005 0.00004 0.00007 -0.00008 0.00005 -0.00005 -0.00006 0.00014 -0.00003 0.00015 0.00013 0.00018 0.00029 0.00030 0.00121 0.00112 0.00120 -0.00097 -0.00104 -0.00115 -0.00123 0.00002 0.00003 0.00020 0.00022 -0.00002 0.00007 0.00000 0.00009 -0.00004 -0.00006 -0.00007 -0.00008 -0.00016 -0.00014 -0.00015 -0.00014 -0.00011 -0.00013 -0.00015 -0.00018 -0.00007 -0.00011 0.00009 0.00025 0.00001 0.00017 0.00008 0.00011 -0.00001 0.00003 0.00005 -0.00012 0.00006 -0.00010 -0.00309 -0.00302 -0.00315 -0.00314 -0.00307 -0.00320 -0.00314 -0.00308 -0.00320 3.70951 3.29030 2.69636 2.80802 2.37090 2.69497 2.60197 1.93246 2.26780 2.68047 2.68021 2.86982 2.68048 2.68015 2.66274 2.07217 2.66529 2.07288 2.07427 2.06361 2.08725 2.08652 2.09304 2.77271 2.08351 2.09064 2.33247 2.73944 2.08138 2.08144 1.71358 1.99829 2.22956 2.04676 2.00686 2.05184 2.11586 2.11533 2.04977 2.14753 2.08588 2.11669 2.08688 2.07962 2.13212 2.08080 2.07026 2.09803 2.09468 2.09047 2.08179 2.09143 2.10997 1.94615 1.94736 1.94010 1.88402 1.86990 1.87263 2.16039 1.87335 2.24938 1.95728 1.82539 1.89863 1.93792 1.92270 1.91945 1.90709 1.84822 1.84579 1.96289 1.96690 1.92524 3.15654 3.13269 3.16922 3.14929 3.15527 3.12883 3.11270 -1.05232 0.99118 0.09464 -3.05817 1.61434 -2.56713 -0.51679 3.12927 -0.01199 -0.01007 3.13185 -3.11308 0.01654 0.02630 -3.12726 0.00610 -3.13476 -3.11653 0.02579 -0.00656 3.13477 3.11608 -0.02578 -2.55427 -0.44601 1.64359 0.60698 2.71523 -1.47835 3.13964 -0.00599 -0.00227 3.13529 -3.14007 0.00418 0.00186 -3.13707 -0.00182 -3.13939 3.13904 0.00147 0.00266 3.14157 -3.13867 0.00023 1.49747 -0.55294 -2.73576 -0.54437 -2.59477 1.50560 -2.67031 1.56247 -0.62034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000007 0.006638 0.001451 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.597762e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 4 4 5 6 6 6 7 7 8 8 9 9 10 11 12 12 12 14 14 14 15 16 16 16 16 18 13 14 13 7 13 26 18 8 9 12 10 11 10 19 11 20 21 22 23 24 25 15 27 28 17 17 29 30 1.9629 1.7411 1.4269 1.486 1.2546 1.4261 1.3769 1.0226 1.2001 1.4184 1.4183 1.5186 1.4185 1.4183 1.4091 1.0965 1.4104 1.0969 1.0977 1.092 1.1045 1.1041 1.1076 1.4672 1.1025 1.1063 1.2343 1.4496 1.1014 1.1015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 16 13 7 7 13 8 8 9 4 4 10 6 6 10 6 6 11 7 7 8 7 7 9 6 6 6 23 23 24 2 2 3 2 2 2 15 15 27 1 1 1 17 17 29 1 2 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 18 14 13 26 26 9 12 12 10 11 11 10 19 19 11 20 20 8 21 21 9 22 22 23 24 25 24 25 25 3 4 4 15 27 28 27 28 28 17 29 30 29 30 30 98.1781 114.4864 127.7429 117.273 114.984 117.5598 121.2312 121.1998 117.4425 123.0466 119.5109 121.2782 119.5704 119.1513 122.1631 119.2207 118.6162 120.2092 120.0169 119.7735 119.2776 119.8297 120.8925 111.5051 111.5742 111.1617 107.9468 107.1372 107.2942 123.7818 107.3311 128.8835 112.1512 104.5777 108.7839 111.0403 110.1578 109.9764 109.2731 105.8972 105.7588 112.4626 112.6928 110.304 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A45 A46 A47 A48 A49 14 15 1 14 15 15 17 18 15 17 17 16 5 17 16 21 21 29 21 21 -1 -1 -1 -2 -2 180.8609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.4872 181.5859 180.444 180.7753 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 18 18 18 14 14 13 13 13 13 13 26 26 7 7 26 26 9 9 12 12 8 8 12 12 8 8 8 9 9 9 4 4 11 11 4 4 10 10 6 6 19 19 6 6 20 20 2 2 2 27 27 27 28 28 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 14 14 14 14 14 14 14 14 16 16 16 13 13 14 14 14 7 7 7 7 13 13 13 13 8 8 8 8 9 9 9 9 12 12 12 12 12 12 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 16 16 16 16 16 16 16 16 17 29 30 3 4 15 27 28 10 11 10 11 2 3 2 3 10 19 10 19 11 20 11 20 23 24 25 23 24 25 8 21 8 21 9 22 9 22 7 21 7 21 7 22 7 22 1 29 30 1 29 30 1 29 178.3363 -60.3014 56.7804 5.4057 -175.2373 92.4256 -147.15 -29.6785 179.3495 -0.6274 -0.5108 179.5123 -178.3679 0.9456 1.4952 -179.1914 0.3505 -179.6124 -178.5644 1.4727 -0.3735 179.6125 178.5418 -1.4722 -146.3396 -25.5467 94.1794 34.785 155.5779 -84.696 179.8964 -0.3326 -0.1259 179.6451 -179.9178 0.2254 0.1058 -179.751 -0.1087 -179.8802 179.8544 0.0829 0.1499 180.0051 -179.8362 0.0191 85.9753 -31.5078 -156.5668 -31.0102 -148.4933 86.4477 -152.8174 89.6995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.21629999999988 AuxInfo=1/0/N:12,15,17,8,9,10,11,14,16,18,6,7,13,5,4,3,2,1/E:(4,5)(6,7)/CRV:2.2,3.2,4.3,5.3,6.3,7.3,10.2,11.3,12.3,13.3,14.1,16.1/rA:30SOO1NN1C3C3C3C3C3C3CC3CC2CC2C2HHHHHHHHHHHH/rB:;;;;;s4;s6;s6;s7s8;s7s9;s6;s2s3s4;s2;s14;s1;s15s16;s1s5;s8;s9;s10;s11;s12;s12;s12;s4;s14;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.500220 0.000000 7.588402 2.286939 0.000000 7.378063 2.253035 2.345319 0.000000 2.850479 8.162859 10.254438 10.068154 0.000000 11.476616 6.378297 5.269442 4.184998 14.179669 0.000000 8.735381 3.613051 3.005037 1.395215 11.432990 2.789784 0.000000 10.714685 5.942272 5.346049 3.690815 13.359128 1.394793 2.416113 0.000000 10.996420 5.678203 4.193596 3.690999 13.729127 1.394902 2.416050 2.416004 0.000000 9.332770 4.636314 4.383046 2.416128 11.970377 2.415943 1.394879 1.394955 2.789735 0.000000 9.654824 4.292598 2.866517 2.416418 12.381864 2.416170 1.394873 2.789930 1.395046 2.416029 0.000000 12.950582 7.863607 6.645799 5.676332 15.654272 1.491333 4.281117 2.499991 2.499892 3.781795 3.781871 0.000000 6.835114 1.369527 1.224886 1.392730 9.526507 5.169918 2.512134 4.924717 4.358409 3.747458 2.964145 6.635251 0.000000 5.097135 1.432277 2.688541 3.579400 7.650475 7.546378 4.861382 7.251608 6.682374 5.993942 5.291032 9.007814 2.376890 0.000000 3.746260 2.378688 4.133186 4.623308 6.203164 8.753268 5.991645 8.301835 7.997570 6.968449 6.602963 10.235790 3.639273 1.462832 0.000000 1.813411 4.821597 6.786059 6.928918 3.599793 11.113698 8.324038 10.475764 10.496550 9.089982 9.113863 12.604989 6.172689 4.128412 2.665582 0.000000 2.724444 3.438135 5.326859 5.622150 5.021358 9.796768 7.012508 9.248678 9.111371 7.882639 7.721012 11.286256 4.762516 2.663962 1.201130 1.464460 0.000000 1.690374 7.060485 9.154813 8.960734 1.160115 13.071614 10.324661 12.271543 12.610032 10.883715 11.263902 14.546804 8.417543 6.580447 5.152912 2.655050 3.999640 0.000000 11.277885 6.782084 6.378012 4.561108 13.862490 2.161932 3.396339 1.086821 3.405492 2.147480 3.876692 2.718778 5.867021 8.140261 9.101921 11.141167 9.983287 12.796946 0.000000 11.752866 6.366661 4.590435 4.562182 14.494253 2.161322 3.396825 3.405056 1.086879 3.876568 2.148334 2.717340 5.005160 7.219925 8.603204 11.177130 9.756513 13.372293 4.310691 0.000000 8.852912 4.653925 4.917186 2.662708 11.409912 3.395815 2.163235 2.146689 3.876807 1.087145 3.406417 4.645427 4.054425 6.076110 6.853833 8.738169 7.644424 10.350703 2.457744 4.963665 0.000000 9.513359 4.086932 2.191437 2.718237 12.233082 3.365989 2.192982 3.869100 2.104685 3.421855 1.081239 4.604261 2.720077 4.832450 6.237280 8.846474 7.407695 11.117357 4.955890 2.399581 4.338480 0.000000 13.409984 8.253137 6.805208 6.156650 16.163917 2.145100 4.786310 3.360747 2.657264 4.522012 4.026898 1.095279 6.963472 9.298349 10.593222 13.046177 11.686253 15.038399 3.698449 2.473260 5.459738 4.666924 0.000000 13.245163 8.388362 7.371165 6.157392 15.938029 2.145637 4.787126 2.654159 3.364328 4.025086 4.525090 1.095353 7.234145 9.604976 10.763312 13.034863 11.765460 14.834859 2.467861 3.702497 4.713946 5.428507 1.760765 0.000000 13.466907 8.301008 7.072080 6.138409 16.112038 2.131324 4.768683 3.018778 3.011667 4.267507 4.262662 1.094558 7.079486 9.431873 10.658208 13.020778 11.706187 15.025931 3.141365 3.127889 5.089557 5.040043 1.779489 1.779264 0.000000 6.842918 2.314954 3.193709 1.017326 9.481720 4.717896 2.053954 3.941582 4.467921 2.552543 3.307829 6.187656 2.048783 3.746339 4.505004 6.537572 5.351488 8.390634 4.631801 5.418439 2.357910 3.722428 6.776831 6.535339 6.640375 0.000000 5.414788 2.068424 2.650897 3.915634 8.029869 7.648128 5.082116 7.470458 6.696908 6.282838 5.339840 9.074168 2.647300 1.096012 2.102641 4.614505 3.203412 6.941986 8.399578 7.142441 6.463676 4.771027 9.248362 9.672725 9.586210 4.219735 0.000000 5.845991 2.068486 2.650976 3.916128 8.209037 7.648594 5.082631 7.471135 6.697143 6.283510 5.340045 9.074514 2.647325 1.095981 2.102643 4.613290 3.204143 7.202990 8.399961 7.142009 6.464377 4.770673 9.349315 9.766788 9.393437 4.220371 1.782419 0.000000 2.403962 5.171151 7.195379 7.178515 3.564813 11.330390 8.559130 10.635650 10.774134 9.249629 9.408491 12.815091 6.517955 4.611428 3.202647 1.095428 2.102538 2.812733 11.255045 11.488744 8.838505 9.196941 13.326083 13.244543 13.155218 6.720114 5.282093 4.950571 0.000000 2.403993 5.531482 7.298836 7.723617 3.564911 11.897571 9.114003 11.340228 11.192103 9.967727 9.798804 13.386635 6.835117 4.611315 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30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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4.350113 0.000000 13.091362 8.450422 7.039508 6.307936 14.860038 2.180841 4.896690 3.416465 2.747068 4.603192 4.133353 1.104528 7.135070 9.560268 10.181171 11.716737 10.839219 14.078042 3.736601 2.558849 5.546597 4.842883 0.000000 13.140040 8.538830 7.579467 6.290242 14.987979 2.181408 4.899992 2.711870 3.444813 4.106336 4.635008 1.104141 7.376374 9.818877 10.441672 11.977728 11.100768 14.178456 2.497756 3.777338 4.800272 5.587543 1.786248 0.000000 12.542412 8.465990 7.250999 6.273274 14.119499 2.178866 4.875235 3.124730 3.057204 4.378148 4.336833 1.107586 7.213570 9.632429 10.043931 11.268676 10.547823 13.408121 3.262606 3.140159 5.221077 5.156549 1.779798 1.781286 0.000000 7.254229 2.276079 3.219395 1.022611 9.748454 4.809929 2.101440 3.977856 4.541994 2.572335 3.394029 6.303543 2.032499 3.756751 4.462578 6.471195 5.316372 8.690128 4.658574 5.507852 2.336720 3.759384 6.913944 6.652915 6.773714 0.000000 5.329699 2.061193 3.707687 4.288502 8.123590 8.480981 5.658233 7.998615 7.692550 6.659984 6.288342 9.989528 3.270872 1.102547 2.128353 4.664503 3.262650 6.963264 8.809189 8.312696 6.553248 5.862881 10.341120 10.516666 10.466916 4.232278 0.000000 5.901157 2.119161 2.334802 3.853489 8.381197 7.636042 4.998459 7.444031 6.626353 6.249426 5.241665 9.091101 2.518442 1.106322 2.120234 4.640448 3.248067 7.317647 8.393144 7.067330 6.445098 4.577483 9.309594 9.757334 9.537639 4.233038 1.809140 0.000000 2.500113 5.190001 5.599073 6.302155 3.728892 9.463075 7.213654 9.196789 8.667759 8.132741 7.525316 10.761041 5.557112 4.679889 3.262508 1.101420 2.129486 2.931712 9.981425 9.100129 8.189385 7.080592 11.266541 11.510744 10.686961 6.425568 5.343011 5.148048 0.000000 2.498127 5.650203 6.039901 7.183577 3.683178 10.608816 8.216120 10.406943 9.671275 9.282800 8.442904 11.950685 6.173492 4.683659 3.271644 1.101458 2.132295 2.896711 11.262831 10.026925 9.367595 7.828020 12.349757 12.733759 11.968762 7.356310 5.164271 4.982113 1.807838 0.000000 0.8015905 0.0975491 0.0926471 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 47384 LenC2= 7237 LenP2D= 22910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.84D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 189 189 189 189 189 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1159.03458724434 -1158.88941211838 0.145175125953 -1159.29534283101 -0.405930712622 -1159.32954741764 -0.034204586632 -1159.41726410453 -0.087716686893 -1159.42327295563 -0.006008851102 -1159.42485326746 -0.001580311822 -1159.42494517278 -0.000091905326 -1159.42496806455 -0.000022891768 -1159.42502068343 -0.000052618877 -1159.42502057041 0.000000113015 -1159.42502087503 -0.000000304615 -1159.42502100038 -0.000000125353 -1159.42502104970 -0.000000049323 -1159.42502105297 -0.000000003267 -1159.42502105310 -0.000000000130 -1159.42502105315 -0.000000000045 -1159.42502105313 0.000000000016 -1159.42502105 18 1.155915289629e+03 -5.075145022022e+03 1.582594523638e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.22311547e+00 8.42181197e-02 3.12482985e-01 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 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.019497673 -0.025497691 -0.033614098 0.012967978 -0.036260583 0.007171828 -0.014001475 0.045635418 -0.008428096 0.027800006 -0.003848611 0.002182392 0.081241877 -0.014313621 0.022744422 -0.017380259 -0.001883300 -0.003185357 0.003519060 0.014949657 -0.002282532 0.006300425 -0.005565269 0.001539191 0.005369628 0.000265357 0.000554122 0.002734901 -0.013537349 0.003095631 -0.015855824 0.019433236 -0.003541445 -0.007961935 -0.001977350 -0.003470898 -0.019192895 -0.035051117 0.004676976 0.017155195 0.014349673 -0.001943623 -0.058389268 0.014842246 -0.005972145 -0.013698206 0.031095416 0.024557150 0.060633876 -0.022201388 0.004510115 -0.054148920 0.009796127 -0.014935773 -0.003457154 -0.004935313 0.000214201 -0.004086503 0.004082077 -0.001349927 0.005487675 -0.004903700 0.001007653 0.011143441 0.002380720 0.000133595 -0.004051520 0.004766050 -0.001550659 -0.003316663 -0.005682498 0.000293253 -0.006944450 0.000505291 0.005693757 0.005763422 -0.002111660 0.000655718 -0.001463393 0.006167296 -0.005069277 -0.001560986 0.007765183 0.002665317 0.001208327 -0.002259091 0.004821856 0.003681315 0.003994798 -0.001173345 0.081241877 0.018673505 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1159.44948477379 -1159.44969659878 -0.000211824994 -1159.44969532977 0.000001269018 -1159.44969753632 -0.000002206556 -1159.44978062558 -0.000083089254 -1159.44978033194 0.000000293639 -1159.44978082113 -0.000000489195 -1159.44978097372 -0.000000152590 -1159.44978103786 -0.000000064139 -1159.44978104441 -0.000000006547 -1159.44978104462 -0.000000000208 -1159.44978104465 -0.000000000034 -1159.44978104468 -0.000000000024 -1159.44978104 13 1.154591082403e+03 -5.064873513006e+03 1.578375410523e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74113 1.22723 0.97909 1.00686 1.11165 0.81608 1.79498 1.80408 1.79394 0.21130 0.20986 0.21160 0.65720 0.77388 0.64249 0.48226 0.72179 0.50233 1.13242 0.85929 0.95069 0.90078 1.00278 1.19239 1.21382 0.22690 0.40755 0.41620 1.13252 0.85919 0.97390 0.85580 1.24507 1.05921 1.07987 0.43115 0.27794 0.35204 1.15907 0.83119 0.82103 0.73472 1.00696 1.02523 1.10690 0.18977 0.21972 0.35831 1.16051 0.82955 0.96322 0.74070 0.90040 0.83658 0.94902 0.19217 0.22617 0.18124 1.17442 0.81408 0.75736 0.38612 0.87505 0.87626 0.82228 -0.07116 -0.12944 0.04600 1.17439 0.81413 0.76479 0.30544 0.80062 0.92219 0.84996 -0.04832 -0.10476 0.03985 1.17440 0.81407 0.75281 0.54266 0.89004 0.89102 0.82831 0.13589 0.18203 0.16254 1.17440 0.81403 0.75164 0.56250 0.88950 0.88778 0.83143 0.10380 0.13118 0.22549 1.17434 0.81411 0.74721 0.54602 0.89879 0.87842 0.85083 0.15925 0.13616 0.23662 1.17434 0.81408 0.75053 0.54923 0.90412 0.90345 0.82069 0.09703 0.17958 0.15942 1.17419 0.81433 0.72338 0.73022 0.87970 0.93152 0.91979 0.16261 0.24693 0.22479 1.17450 0.81431 0.79952 0.14604 0.81494 0.85297 0.80328 0.09722 0.11504 0.11603 1.17434 0.81421 0.74510 0.65626 0.78974 0.87703 0.95312 0.05705 0.13568 0.17714 1.17453 0.81385 0.75475 0.30759 0.86913 0.81740 0.84783 0.07829 0.16382 0.06270 1.17433 0.81421 0.72454 0.81082 0.85559 0.89680 0.89896 0.15762 0.22025 0.15292 1.17445 0.81392 0.74354 0.31795 0.86514 0.81184 0.88250 0.08591 0.16528 0.11045 1.17463 0.81403 0.79368 0.45644 0.85397 0.80980 0.87746 0.19080 0.22980 0.16692 0.51610 0.25146 0.51566 0.25280 0.51537 0.26214 0.50755 0.19690 0.50964 0.26337 0.51041 0.26615 0.50693 0.25659 0.48937 0.17719 0.50720 0.23979 0.49887 0.22968 0.50192 0.18293 0.50189 0.18597 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O N N C C C C C C C C C C C C C H H H H H H H H H H H H 0.312276 -0.302814 -0.266685 -0.452910 0.020430 0.449021 0.481722 -0.373771 -0.371757 -0.441743 -0.352478 -0.807479 0.266146 -0.379676 0.110112 -0.706021 0.029026 -0.367531 0.232442 0.231545 0.222487 0.295550 0.226990 0.223446 0.236487 0.333437 0.253016 0.271445 0.315149 0.312138 0.00000 -1.69644420e+00 3.88485882e-02 -1.02922502e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3119 0.0987 -2.6160 5.0444 -136.9257 -110.6724 -112.7204 18.9686 -19.2346 5.2651 -16.8196 9.4338 7.3858 18.9686 -19.2346 5.2651 -535.8669 5.7488 -41.1776 -47.7324 68.7196 -116.5745 -84.3069 21.8061 -21.4813 15.4292 -15851.2904 -892.1049 -1076.6909 711.5416 -1819.7701 19.3070 182.5386 -619.1307 195.0346 -2362.0679 -2856.2357 -303.6987 365.8772 -171.1528 109.4315 0 -1159.449781 3.671E-9 1.37E-5 -12.5049436,7.0137973,5.4911463,14.1026999,-14.3004483,3.9144756 C01 [X(C13H12N2O2S1)] -1.6964442 0.0388486 -1.029225 @ -0.000006803 -0.000000426 -0.000010677 0.000002557 0.000031360 0.000018419 -0.000009127 0.000019828 0.000014004 0.000009203 0.000028409 0.000007831 -0.000025947 0.000004923 -0.000032916 0.000010349 0.000004725 -0.000002921 -0.000022083 -0.000011741 -0.000002665 0.000002149 -0.000007217 -0.000004110 -0.000005662 0.000003707 0.000008230 -0.000002520 0.000005689 -0.000004147 0.000013479 -0.000008783 0.000002740 0.000000857 0.000000199 -0.000005126 0.000008719 -0.000046645 -0.000030777 -0.000029087 0.000011324 -0.000020285 0.000023925 -0.000017376 0.000018637 -0.000002947 0.000016377 0.000023081 -0.000007726 -0.000005647 -0.000019831 0.000035835 -0.000011550 0.000038220 -0.000001891 0.000004801 0.000000965 -0.000000705 -0.000003791 -0.000002081 -0.000000087 0.000005355 -0.000002321 -0.000002034 0.000000163 -0.000001393 -0.000000776 -0.000003442 0.000000070 -0.000000918 0.000002107 0.000001813 0.000002471 -0.000001919 -0.000001433 0.000003271 -0.000008886 0.000011884 0.000009711 0.000003493 0.000008680 -0.000005101 -0.000005779 -0.000006072 -0.000000631 -0.000002349 -0.000003810 0.000001521 -0.000006909 -0.000004009 248.21629999999988 AuxInfo=1/0/N:12,15,17,8,9,10,11,14,16,18,6,7,13,5,4,3,2,1/E:(4,5)(6,7)/CRV:2.2,3.2,4.3,5.3,6.3,7.3,10.2,11.3,12.3,13.3,14.1,16.1/rA:30SOO1NN1C3C3C3C3C3C3CC3CC2CC2C2HHHHHHHHHHHH/rB:;;;;;s4;s6;s6;s7s8;s7s9;s6;s2s3s4;s2;s14;s1;s15s16;s1s5;s8;s9;s10;s11;s12;s12;s12;s4;s14;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000051910 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H12N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.21629999999988 0 1 AuxInfo=1/0/N:12,15,17,8,9,10,11,14,16,18,6,7,13,5,4,3,2,1/E:(4,5)(6,7)/CRV:2.2,3.2,4.3,5.3,6.3,7.3,10.2,11.3,12.3,13.3,14.1,16.1/rA:30SOO1NN1C3C3C3C3C3C3CC3CC2CC2C2HHHHHHHHHHHH/rB:;;;;;s4;s6;s6;s7s8;s7s9;s6;s2s3s4;s2;s14;s1;s15s16;s1s5;s8;s9;s10;s11;s12;s12;s12;s4;s14;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18832.inp" -scrdir="/scratch/" chk=000051910-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000051910 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000030 0.111055 0.031028 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.660443e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1172.4572166034 212 492 212 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.21629999999988 AuxInfo=1/0/N:12,15,17,8,9,10,11,14,16,18,6,7,13,5,4,3,2,1/E:(4,5)(6,7)/CRV:2.2,3.2,4.3,5.3,6.3,7.3,10.2,11.3,12.3,13.3,14.1,16.1/rA:30SOO1NN1C3C3C3C3C3C3CC3CC2CC2C2HHHHHHHHHHHH/rB:;;;;;s4;s6;s6;s7s8;s7s9;s6;s2s3s4;s2;s14;s1;s15s16;s1s5;s8;s9;s10;s11;s12;s12;s12;s4;s14;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.826691 0.000000 7.032067 2.366614 0.000000 7.426817 2.258868 2.374602 0.000000 2.940902 8.483847 9.255739 9.815699 0.000000 11.124155 6.503783 5.424456 4.284025 13.025360 0.000000 8.592799 3.654212 3.041232 1.426110 10.794199 2.859256 0.000000 10.612486 5.982876 5.435412 3.731140 12.649070 1.418440 2.451289 0.000000 10.444541 5.808783 4.332971 3.769767 12.325716 1.418313 2.440757 2.425942 0.000000 9.384023 4.644091 4.434243 2.431115 11.569195 2.464316 1.418456 1.409069 2.806751 0.000000 9.193398 4.420077 2.971646 2.500254 11.212313 2.476010 1.418281 2.826120 1.410411 2.450610 0.000000 12.514333 8.019659 6.838086 5.802308 14.284852 1.518644 4.377681 2.559693 2.559189 3.858974 3.866611 0.000000 6.706451 1.426898 1.254601 1.376917 9.124519 5.272179 2.516674 4.958321 4.449752 3.748764 3.044035 6.769701 0.000000 5.157756 1.485991 2.760109 3.621652 7.809942 7.721253 4.935706 7.342293 6.857969 6.048566 5.447778 9.217721 2.449875 0.000000 3.818811 2.450515 3.447121 4.348346 6.365576 8.311512 5.599861 7.954110 7.439913 6.687906 6.063870 9.780085 3.256143 1.467212 0.000000 1.962918 4.916864 5.546323 6.385512 3.779231 9.882832 7.444995 9.579422 9.041387 8.426050 7.804639 11.246138 5.495419 4.150969 2.683877 0.000000 2.798746 3.547706 4.338673 5.217747 5.161934 8.975693 6.380668 8.642315 8.112802 7.423036 6.795284 10.401274 4.226675 2.701415 1.234294 1.449646 0.000000 1.741133 7.365916 8.281781 8.791483 1.200082 12.188187 9.839063 11.762359 11.491500 10.624886 10.322531 13.501095 8.085755 6.690242 5.267518 2.803021 4.097386 0.000000 11.298799 6.803526 6.467401 4.596661 13.321104 2.179342 3.439012 1.096547 3.425096 2.166378 3.922601 2.768693 5.895184 8.214857 8.816124 10.388265 9.483143 12.443271 0.000000 11.020273 6.533009 4.755834 4.656539 12.772102 2.175739 3.428376 3.423142 1.096924 3.903631 2.162048 2.761862 5.123063 7.433942 7.978282 9.491809 8.611233 11.986834 4.337190 0.000000 9.181193 4.600614 4.935803 2.643663 11.457650 3.453494 2.185095 2.174029 3.904378 1.097657 3.446958 4.732731 4.018879 6.073158 6.706591 8.440374 7.438698 10.482180 2.488289 5.001266 0.000000 8.829487 4.186979 2.259320 2.750378 10.806822 3.464329 2.178264 3.918135 2.182504 3.440449 1.092018 4.740937 2.761120 4.958974 5.551244 7.300032 6.280887 9.928708 5.014607 2.496579 4.350112 0.000000 13.091362 8.450422 7.039508 6.307936 14.860038 2.180841 4.896691 3.416466 2.747069 4.603192 4.133353 1.104527 7.135071 9.560268 10.181170 11.716737 10.839218 14.078041 3.736601 2.558849 5.546597 4.842883 0.000000 13.140040 8.538829 7.579467 6.290243 14.987979 2.181409 4.899992 2.711870 3.444813 4.106336 4.635007 1.104142 7.376374 9.818877 10.441672 11.977727 11.100768 14.178455 2.497756 3.777338 4.800272 5.587543 1.786249 0.000000 12.542412 8.465990 7.250999 6.273274 14.119499 2.178867 4.875236 3.124730 3.057205 4.378148 4.336833 1.107586 7.213570 9.632429 10.043931 11.268676 10.547823 13.408120 3.262606 3.140159 5.221076 5.156549 1.779798 1.781286 0.000000 7.254229 2.276078 3.219396 1.022611 9.748453 4.809929 2.101440 3.977856 4.541993 2.572336 3.394029 6.303543 2.032499 3.756750 4.462577 6.471194 5.316372 8.690127 4.658574 5.507851 2.336720 3.759383 6.913944 6.652915 6.773714 0.000000 5.329698 2.061193 3.707688 4.288502 8.123589 8.480981 5.658233 7.998616 7.692550 6.659985 6.288343 9.989529 3.270872 1.102547 2.128353 4.664503 3.262650 6.963264 8.809189 8.312696 6.553248 5.862881 10.341121 10.516667 10.466916 4.232278 0.000000 5.901157 2.119160 2.334801 3.853488 8.381197 7.636041 4.998458 7.444030 6.626351 6.249426 5.241664 9.091101 2.518441 1.106322 2.120234 4.640449 3.248067 7.317647 8.393143 7.067330 6.445097 4.577482 9.309594 9.757333 9.537639 4.233037 1.809141 0.000000 2.500114 5.190001 5.599073 6.302155 3.728892 9.463074 7.213654 9.196790 8.667758 8.132742 7.525315 10.761041 5.557111 4.679889 3.262508 1.101420 2.129486 2.931712 9.981424 9.100129 8.189385 7.080592 11.266540 11.510744 10.686960 6.425567 5.343010 5.148048 0.000000 2.498128 5.650203 6.039901 7.183577 3.683178 10.608816 8.216120 10.406943 9.671275 9.282801 8.442904 11.950686 6.173491 4.683659 3.271645 1.101458 2.132295 2.896712 11.262831 10.026925 9.367596 7.828020 12.349757 12.733760 11.968762 7.356309 5.164271 4.982113 1.807838 0.000000 C13H12N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.21629999999988 AuxInfo=1/0/N:12,15,17,8,9,10,11,14,16,18,6,7,13,5,4,3,2,1/E:(4,5)(6,7)/CRV:2.2,3.2,4.3,5.3,6.3,7.3,10.2,11.3,12.3,13.3,14.1,16.1/rA:30SOO1NN1C3C3C3C3C3C3CC3CC2CC2C2HHHHHHHHHHHH/rB:;;;;;s4;s6;s6;s7s8;s7s9;s6;s2s3s4;s2;s14;s1;s15s16;s1s5;s8;s9;s10;s11;s12;s12;s12;s4;s14;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8015904 0.0975491 0.0926471 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 47384 LenC2= 7237 LenP2D= 22910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.84D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 189 189 189 189 189 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1159.07358273331 -1158.80261438848 0.270968344829 -1159.30627127692 -0.503656888437 -1159.36957354916 -0.063302272248 -1159.43757322657 -0.067999677408 -1159.44679978231 -0.009226555741 -1159.44946463959 -0.002664857274 -1159.44961323511 -0.000148595523 -1159.44964040849 -0.000027173380 -1159.44974525918 -0.000104850691 -1159.44974346526 0.000001793921 -1159.44974561033 -0.000002145067 -1159.44974559804 0.000000012284 -1159.44974566210 -0.000000064059 -1159.44974567133 -0.000000009226 -1159.44974567209 -0.000000000758 -1159.44974567215 -0.000000000061 -1159.44974567213 0.000000000015 -1159.44974567 18 1.154591201792e+03 -5.064873789922e+03 1.578375625854e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 402653184 MDV= 147602520 LenX= 147602520 LenY= 147557135 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. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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. MDV= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735165. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.05D-14 1.08D-09 XBig12= 4.63D+02 1.22D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.05D-14 1.08D-09 XBig12= 1.93D+02 3.90D+00. 90 vectors produced by pass 2 Test12= 1.05D-14 1.08D-09 XBig12= 9.00D-01 1.55D-01. 90 vectors produced by pass 3 Test12= 1.05D-14 1.08D-09 XBig12= 8.47D-04 5.70D-03. 73 vectors produced by pass 4 Test12= 1.05D-14 1.08D-09 XBig12= 2.98D-07 7.83D-05. 15 vectors produced by pass 5 Test12= 1.05D-14 1.08D-09 XBig12= 1.72D-11 6.81D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.08D-09 XBig12= 2.20D-15 5.80D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 451 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.250 0.240 144.152 -0.160 2.823 144.803 423.866 20.123 263.865 8.451 11.607 308.901 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1402S 2017-05-18T22:10:29.000+02:00 -88.14786 -18.81829 -18.76699 -14.05948 -14.03000 -10.06330 -9.99734 -9.98872 -9.96869 -9.96365 -9.94749 -9.94498 -9.91891 -9.91734 -9.91226 -9.90885 -9.90731 -9.89612 -7.74782 -5.77185 -5.76628 -5.75610 -1.02400 -0.94527 -0.88614 -0.84717 -0.78325 -0.77897 -0.73761 -0.71168 -0.69200 -0.68362 -0.64842 -0.62701 -0.58300 -0.56180 -0.52729 -0.51613 -0.48798 -0.48209 -0.47233 -0.45190 -0.44224 -0.43696 -0.42294 -0.41814 -0.40866 -0.39931 -0.38975 -0.37974 -0.37614 -0.37138 -0.34407 -0.34012 -0.33785 -0.33528 -0.32165 -0.31742 -0.30718 -0.30627 -0.27979 -0.27432 -0.26588 -0.25911 -0.24657 -0.23887 -0.23290 -0.20004 -0.09108 -0.05233 -0.04514 -0.04252 -0.03710 -0.00945 -0.00298 -0.00135 0.03663 0.05171 0.06843 0.07482 0.08898 0.09442 0.09514 0.10192 0.12536 0.13021 0.13546 0.14266 0.14809 0.15135 0.15684 0.16824 0.16944 0.17694 0.18794 0.19179 0.19925 0.20620 0.20650 0.22249 0.23879 0.24099 0.24333 0.24622 0.25497 0.26071 0.26556 0.26894 0.27912 0.29023 0.29758 0.30405 0.30854 0.31415 0.31688 0.33139 0.33704 0.33977 0.35078 0.35645 0.35928 0.37340 0.38509 0.38789 0.40442 0.41334 0.41629 0.41920 0.42573 0.43229 0.43908 0.44890 0.47407 0.48609 0.49181 0.49738 0.50766 0.52377 0.53757 0.53869 0.55208 0.55397 0.58172 0.59097 0.60871 0.61697 0.62368 0.63978 0.64942 0.65585 0.70508 0.72007 0.72717 0.73185 0.74180 0.77977 0.79700 0.81631 0.82504 0.83449 0.85834 0.87529 0.88172 0.89135 0.89999 0.92338 0.92940 0.94482 0.96430 0.97725 1.02348 1.03117 1.05755 1.07032 1.07417 1.08731 1.09819 1.14085 1.16946 1.18819 1.20083 1.23478 1.27267 1.29372 1.30040 1.36311 1.43396 1.45550 1.66068 1.71004 5.07685 5.09328 5.17517 7.32235 22.27610 22.31620 22.37373 22.43250 22.52807 22.53614 22.56938 22.59586 22.60619 22.65036 22.69636 22.77489 22.80604 31.46195 31.47928 41.49505 41.52110 191.56131 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O N N C C C C C C C C C C C C C H H H H H H H H H H H H 0.312286 -0.302900 -0.266820 -0.453004 0.020434 0.448850 0.481800 -0.373713 -0.371690 -0.441767 -0.352515 -0.807464 0.266518 -0.379679 0.110012 -0.706064 0.029063 -0.367523 0.232441 0.231547 0.222474 0.295565 0.226992 0.223453 0.236489 0.333431 0.253030 0.271458 0.315153 0.312143 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O N N C C C C C C C C C C C C C 0.312286 -0.302900 -0.266820 -0.119573 0.020434 0.448850 0.481800 -0.141272 -0.140143 -0.219293 -0.056949 -0.120530 0.266518 0.144809 0.110012 -0.078768 0.029063 -0.367523 0.00000 1.75573663e+00 7.25385470e-01 5.72963069e-01 2.81250227e+02 2.39746492e-01 1.44151798e+02 -1.60183716e-01 2.82292855e+00 1.44803001e+02 -28.3145 -3.9633 -1.9638 -0.0014 -0.0010 -0.0007 6.8024 9.1198 13.8539 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -28.0739 7.0043 13.7439 20.6813 33.5051 55.0061 58.7217 71.6207 113.0171 127.5030 146.4692 176.1959 239.8534 262.8925 270.2747 309.3046 337.6799 341.9423 377.5102 379.9373 388.9369 409.1710 416.5641 492.9112 513.5135 571.7546 607.7348 627.6093 645.2769 656.0028 662.1068 695.3358 715.2964 759.9674 777.2576 821.9378 835.1785 850.7953 872.8173 887.0788 944.8298 971.6814 982.6197 989.3049 1000.5638 1011.1491 1047.1668 1130.1791 1139.9379 1152.5632 1190.4362 1195.5998 1224.4717 1236.2573 1249.2017 1258.6431 1315.8882 1344.0968 1373.0293 1399.1639 1413.9939 1431.5591 1435.0085 1470.0030 1473.9838 1502.5551 1520.5707 1597.8678 1630.2675 1680.5661 2096.6852 2277.1036 2974.5126 3011.5495 3039.2903 3055.2881 3084.6336 3084.9282 3111.4232 3114.3746 3127.5750 3138.9270 3186.5442 3540.3104 1.0186 6.0898 5.6934 11.8319 4.5800 6.3138 8.1681 5.6058 5.2660 6.4014 4.7367 4.4760 6.6942 2.8644 5.9335 4.7261 3.8148 3.9613 3.9806 11.5439 6.3103 2.9444 10.0188 7.3507 2.5017 5.7505 10.6146 6.7514 1.4501 9.4995 5.8802 4.4731 3.0371 4.7201 4.6072 1.4646 5.7993 1.2826 1.4527 6.8977 1.3423 4.1778 1.3363 1.4115 2.6876 2.9058 1.5474 1.3247 1.0901 3.4294 3.1622 1.1140 2.5582 1.3243 1.0862 2.3455 1.3491 1.2802 4.9884 1.2242 3.4633 1.0980 1.1135 1.1229 1.0602 1.9150 2.8033 4.9036 6.3856 9.1012 12.7175 11.7241 1.0389 1.0595 1.0560 1.0948 1.0997 1.1018 1.0878 1.1090 1.0908 1.0964 1.0943 1.0761 0.0005 0.0002 0.0006 0.0030 0.0030 0.0113 0.0166 0.0169 0.0396 0.0613 0.0599 0.0819 0.2269 0.1166 0.2554 0.2664 0.2563 0.2729 0.3342 0.9818 0.5624 0.2904 1.0243 1.0522 0.3887 1.1076 2.3098 1.5668 0.3558 2.4086 1.5188 1.2742 0.9156 1.6062 1.6399 0.5830 2.3833 0.5470 0.6520 3.1980 0.7060 2.3240 0.7602 0.8139 1.5853 1.7504 0.9997 0.9969 0.8346 2.6841 2.6403 0.9382 2.2598 1.1925 0.9987 2.1892 1.3764 1.3626 5.5408 1.4120 4.0798 1.3257 1.3510 1.4297 1.3572 2.5472 3.8188 7.3764 9.9993 15.1446 32.9395 35.8174 5.4157 5.6614 5.7474 6.0215 6.1649 6.1778 6.2046 6.3375 6.2866 6.3647 6.5469 7.9465 0.6478 0.8282 1.1390 0.3885 3.7235 0.5889 2.0188 3.8550 1.2722 4.6119 4.7782 6.0740 4.7464 11.3190 5.0093 9.0531 18.0896 9.7693 1.2439 0.0467 18.1858 0.0269 5.1558 9.0650 34.9922 5.8649 24.8650 8.3244 28.7213 17.9686 18.1890 50.1582 0.0830 2.8229 4.1993 68.3361 10.1323 19.0047 1.9121 13.4565 4.4717 276.5241 2.9166 0.4172 213.5704 27.4941 17.3753 53.2365 0.2355 351.4652 28.4107 4.1441 0.5169 93.2872 3.4050 7.6832 25.8461 38.4678 77.9177 5.1666 37.5691 38.3117 5.9190 55.8669 19.8951 66.5107 532.0914 38.4255 29.2962 291.2605 32.0005 10.8567 42.6440 28.0853 2.6375 23.7653 18.3214 2.5781 17.9427 0.2953 22.3983 16.4655 2.2069 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