Gaussian 09 GINC-KIMIK2101 CBGUSER 000105688 EM64L-G09RevD.01 4-Aug-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 218.1439999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,7,8,12,6,5,11,10,9,4,2,1,3/E:(2,3)(4,5)(6,7)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:28OOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s5;s5;s3s4s6;s1s8;s2s7;s10s11;s6;s6;s13;s14;s15s16;s4;s7;s8;s12;s13;s14;s15;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5278.inp" -scrdir="/scratch/" chk=000105688.chk nprocshared=8 mem=21GB #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 000105688 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 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 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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 10 11 12 13 13 14 14 15 15 16 16 17 10 27 11 28 9 5 9 18 7 8 9 13 14 11 19 10 20 12 12 21 15 22 16 23 17 24 17 25 26 1.3609 0.9727 1.3612 0.9727 1.2417 1.4165 1.4019 1.0163 1.3842 1.3843 1.4541 1.395 1.3949 1.3949 1.0798 1.395 1.0871 1.395 1.3949 1.0873 1.3949 1.0869 1.3949 1.086 1.3947 1.0861 1.3949 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 5 5 9 4 4 7 9 9 13 5 5 11 5 5 10 3 3 4 1 1 8 2 2 7 10 10 11 6 6 15 6 6 16 13 13 17 14 14 17 15 15 16 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 27 28 9 18 18 7 8 8 13 14 14 11 19 19 10 20 20 4 6 6 8 12 12 7 12 12 11 21 21 15 22 22 16 23 23 17 24 24 17 25 25 16 26 26 108.9267 108.9175 128.507 113.3183 118.1274 119.2426 119.2251 121.5323 119.9968 120.0085 119.9947 119.2347 124.8429 115.9224 119.2419 120.6613 120.0968 125.026 119.076 115.8873 120.0264 119.9855 119.9881 120.0056 119.9908 120.0036 119.9994 119.6122 120.3884 120.0029 121.189 118.8074 119.9972 122.6979 117.2614 119.9999 120.0119 119.9882 120.0031 120.0405 119.9541 120.0022 120.0005 119.9972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 27 27 28 28 9 9 18 18 5 5 18 18 4 4 8 8 4 4 7 7 13 13 14 14 9 9 14 14 9 9 13 13 5 5 19 19 5 5 20 20 1 1 8 8 2 2 7 7 6 6 22 22 6 6 23 23 13 13 24 24 14 14 25 25 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 10 10 11 11 5 5 5 5 9 9 9 9 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 8 12 7 12 7 8 7 8 3 6 3 6 11 19 11 19 10 20 10 20 3 4 3 4 15 22 15 22 16 23 16 23 2 12 2 12 1 12 1 12 11 21 11 21 10 21 10 21 17 24 17 24 17 25 17 25 16 26 16 26 15 26 15 26 -0.0018 -179.9871 -179.9986 -0.0026 -0.0088 179.9645 177.4104 -2.6163 0.0101 -178.7838 -177.3025 3.9036 179.9827 -0.0235 0.0101 -179.9961 -179.9866 0.0017 -0.0139 179.9744 28.1624 -152.9677 -151.8615 27.0084 179.9903 0.3014 0.0143 -179.6747 -179.9876 2.4788 -0.0116 -177.5451 179.9934 -0.0026 -0.0009 -179.9969 -179.9751 0.0102 0.0365 -179.9781 179.9824 -0.011 -0.003 -179.9963 -179.9969 -0.0036 -0.0009 179.9924 -0.0114 -179.9616 179.6848 -0.2653 0.0061 -179.4471 177.6712 -1.782 0.006 179.8909 179.9561 -0.1589 -0.0033 -179.8883 179.4504 -0.4346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 168 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 6745 LenP2D= 22406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 3.61D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00386 0.01474 0.01579 0.01647 0.01955 0.02040 0.02148 0.02155 0.02156 0.02156 0.02157 0.02158 0.02158 0.02160 0.02161 0.02164 0.02166 0.02182 0.02202 0.02206 0.02212 0.02225 0.02254 0.02296 0.04747 0.13472 0.15488 0.15784 0.15990 0.15999 0.16000 0.16001 0.16008 0.16020 0.16100 0.16786 0.21757 0.22005 0.22063 0.23128 0.23387 0.23567 0.23826 0.24363 0.24769 0.24996 0.25615 0.29167 0.35014 0.35123 0.35166 0.35217 0.35266 0.35274 0.35318 0.35498 0.37104 0.38915 0.40795 0.42242 0.42636 0.43016 0.43661 0.44652 0.45566 0.46342 0.46455 0.46513 0.46870 0.47281 0.47881 0.48827 0.52325 0.52832 0.52856 0.53240 0.55776 0.85583 RFO step: Lambda=-4.10113096D-08. 1 2 0.00073122 0.00000026 0.00000017 0.00000010 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 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 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.65833 1.86887 2.65255 1.86959 2.39705 2.68747 2.64317 1.93089 2.67147 2.69303 2.85241 2.68077 2.68466 2.67034 2.05889 2.66415 2.07586 2.66666 2.66812 2.06955 2.66392 2.06885 2.66894 2.07398 2.67462 2.06991 2.67207 2.07011 2.07031 1.93647 1.93515 2.24723 2.01125 2.02372 2.14328 2.03388 2.10603 2.04469 2.15844 2.07953 2.06474 2.11441 2.10401 2.08053 2.10029 2.10237 2.15611 2.12124 2.00571 2.13753 2.02797 2.11769 2.02291 2.12487 2.13540 2.06198 2.08135 2.13986 2.10250 2.06161 2.11904 2.10029 2.11128 2.07039 2.09689 2.09163 2.09466 2.09665 2.09121 2.09524 2.09024 2.09747 2.09541 0.00835 -3.13491 -3.13584 0.00386 0.02651 -3.11896 3.11792 -0.02755 0.06839 -3.09013 -3.02271 0.10195 3.13492 -0.01427 -0.00264 3.13136 -3.13708 0.00426 0.00072 -3.14112 0.38727 -2.73777 -2.71917 0.43898 -3.13234 0.00018 -0.02425 3.10826 3.12565 0.03776 0.01987 -3.06801 -3.14097 0.00253 0.00817 -3.13152 3.14127 0.00144 -0.00006 -3.13990 -3.14151 0.00163 -0.00157 3.14157 -3.14003 -0.00004 -0.00045 3.13953 0.01019 -3.13466 -3.12202 0.01632 -0.00145 -3.12848 3.08767 -0.03935 0.00851 3.13742 -3.12983 -0.00092 -0.01284 3.14142 3.11415 -0.01477 -0.00004 0.00000 -0.00003 0.00000 0.00002 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00007 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00004 0.00000 -0.00001 -0.00004 0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 0.00003 0.00003 0.00004 -0.00003 -0.00004 -0.00003 0.00002 0.00004 0.00011 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00002 -0.00004 -0.00002 -0.00002 0.00001 -0.00004 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00004 0.00007 -0.00006 0.00004 0.00002 0.00004 -0.00004 0.00000 -0.00017 0.00022 -0.00005 -0.00003 -0.00013 0.00015 -0.00002 0.00004 -0.00002 -0.00006 -0.00006 0.00012 0.00000 -0.00005 0.00004 -0.00008 0.00003 0.00005 -0.00005 0.00006 -0.00001 0.00004 -0.00013 0.00009 0.00001 0.00003 -0.00004 -0.00001 -0.00002 0.00003 0.00004 -0.00005 0.00002 -0.00003 0.00002 0.00000 0.00010 0.00010 0.00006 0.00005 0.00020 0.00015 0.00020 0.00014 -0.00004 0.00007 -0.00003 0.00007 -0.00006 -0.00007 -0.00001 -0.00002 0.00007 0.00005 0.00002 0.00000 -0.00093 -0.00104 -0.00097 -0.00108 -0.00007 -0.00010 -0.00002 -0.00006 0.00007 0.00009 0.00003 0.00005 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00005 -0.00002 -0.00001 -0.00004 -0.00003 0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00004 -0.00012 -0.00003 -0.00010 -0.00003 0.00000 0.00002 -0.00004 0.00000 0.00004 -0.00005 0.00010 -0.00001 0.00003 -0.00002 0.00001 0.00005 -0.00001 -0.00003 0.00005 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00006 -0.00003 -0.00003 -0.00006 0.00004 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00012 0.00014 0.00003 0.00005 -0.00008 0.00005 -0.00007 0.00002 0.00000 0.00006 -0.00006 0.00004 -0.00002 -0.00002 0.00005 0.00010 -0.00016 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00005 0.00004 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00004 -0.00004 -0.00001 -0.00013 -0.00011 -0.00018 -0.00008 -0.00013 -0.00003 0.00000 -0.00009 -0.00005 -0.00014 0.00007 0.00005 -0.00003 -0.00004 -0.00006 -0.00004 0.00003 0.00005 -0.00005 0.00003 -0.00008 0.00001 -0.00011 0.00001 -0.00009 0.00003 0.00006 -0.00003 0.00004 -0.00005 0.00002 0.00000 0.00003 0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00006 -0.00002 -0.00003 0.00001 0.00001 -0.00003 0.00003 -0.00001 0.00008 0.00008 -0.00004 -0.00004 0.00000 0.00000 0.00010 0.00009 -0.00003 -0.00004 -0.00003 -0.00004 -0.00001 0.00000 -0.00001 0.00000 -0.00009 0.00000 -0.00007 0.00000 0.00004 -0.00001 -0.00009 -0.00003 0.00006 -0.00001 0.00022 0.00002 0.00002 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00005 0.00001 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00004 0.00006 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00019 0.00023 -0.00004 -0.00005 -0.00024 0.00029 0.00001 0.00010 -0.00010 0.00000 -0.00013 0.00014 0.00001 0.00001 -0.00002 -0.00004 0.00000 0.00004 0.00001 0.00016 -0.00017 0.00002 -0.00013 0.00011 0.00000 0.00002 -0.00002 0.00000 -0.00007 0.00007 0.00003 -0.00005 0.00002 -0.00002 0.00006 -0.00004 0.00006 0.00008 -0.00008 -0.00006 0.00003 0.00007 0.00007 0.00011 -0.00004 -0.00002 -0.00008 -0.00007 0.00000 -0.00002 -0.00004 -0.00006 0.00001 0.00001 0.00005 0.00005 -0.00099 -0.00100 -0.00105 -0.00107 -0.00017 -0.00009 -0.00011 -0.00002 0.00014 0.00006 0.00008 0.00000 0.00002 0.00000 0.00004 0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00004 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00003 -0.00001 0.00008 0.00010 -0.00001 0.00001 -0.00002 -0.00001 0.00006 0.00007 -0.00002 -0.00001 -0.00004 -0.00003 -0.00001 -0.00002 -0.00003 -0.00004 2.65824 1.86887 2.65248 1.86958 2.39709 2.68746 2.64308 1.93086 2.67153 2.69302 2.85263 2.68078 2.68467 2.67031 2.05889 2.66417 2.07586 2.66664 2.66813 2.06953 2.66392 2.06886 2.66889 2.07400 2.67459 2.06991 2.67207 2.07012 2.07030 1.93651 1.93522 2.24723 2.01126 2.02371 2.14326 2.03387 2.10605 2.04450 2.15867 2.07949 2.06469 2.11416 2.10431 2.08053 2.10038 2.10227 2.15611 2.12110 2.00584 2.13753 2.02798 2.11767 2.02287 2.12488 2.13544 2.06199 2.08151 2.13969 2.10252 2.06148 2.11915 2.10029 2.11131 2.07037 2.09689 2.09157 2.09473 2.09668 2.09116 2.09525 2.09022 2.09753 2.09537 0.00841 -3.13483 -3.13591 0.00380 0.02654 -3.11889 3.11799 -0.02744 0.06835 -3.09015 -3.02280 0.10188 3.13492 -0.01428 -0.00268 3.13130 -3.13707 0.00427 0.00078 -3.14107 0.38628 -2.73877 -2.72021 0.43792 -3.13251 0.00009 -0.02436 3.10824 3.12578 0.03783 0.01995 -3.06800 -3.14095 0.00253 0.00821 -3.13150 3.14127 0.00142 -0.00006 -3.13992 -3.14155 0.00164 -0.00159 -3.14159 -3.14002 -0.00007 -0.00042 3.13952 0.01027 -3.13456 -3.12203 0.01633 -0.00147 -3.12848 3.08773 -0.03928 0.00849 3.13741 -3.12987 -0.00095 -0.01285 3.14140 3.11413 -0.01481 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000013 0.002660 0.000731 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.679584e-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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 10 11 12 13 13 14 14 15 15 16 16 17 10 27 11 28 9 5 9 18 7 8 9 13 14 11 19 10 20 12 12 21 15 22 16 23 17 24 17 25 26 1.4067 0.989 1.4037 0.9893 1.2685 1.4221 1.3987 1.0218 1.4137 1.4251 1.5094 1.4186 1.4207 1.4131 1.0895 1.4098 1.0985 1.4111 1.4119 1.0952 1.4097 1.0948 1.4123 1.0975 1.4153 1.0953 1.414 1.0955 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 5 5 9 4 4 7 9 9 13 5 5 11 5 5 10 3 3 4 1 1 8 2 2 7 10 10 11 6 6 15 6 6 16 13 13 17 14 14 17 15 15 16 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 27 28 9 18 18 7 8 8 13 14 14 11 19 19 10 20 20 4 6 6 8 12 12 7 12 12 11 21 21 15 22 22 16 23 23 17 24 24 17 25 25 16 26 26 110.9518 110.8762 128.7569 115.236 115.9505 122.8007 116.5325 120.6664 117.1521 123.6697 119.1482 118.3009 121.1465 120.5512 119.2055 120.3375 120.4571 123.5362 121.5379 114.9186 122.4712 116.1939 121.3348 115.904 121.7463 122.3496 118.1426 119.2525 122.6048 120.4643 118.1214 121.4122 120.3379 120.9676 118.6247 120.1429 119.8417 120.0151 120.129 119.8175 120.0482 119.7619 120.176 120.0581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 27 27 28 28 9 9 18 18 5 5 18 18 4 4 8 8 4 4 7 7 13 13 14 14 9 9 14 14 9 9 13 13 5 5 19 19 5 5 20 20 1 1 8 8 2 2 7 7 6 6 22 22 6 6 23 23 13 13 24 24 14 14 25 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 10 10 11 11 5 5 5 5 9 9 9 9 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 8 12 7 12 7 8 7 8 3 6 3 6 11 19 11 19 10 20 10 20 3 4 3 4 15 22 15 22 16 23 16 23 2 12 2 12 1 12 1 12 11 21 11 21 10 21 10 21 17 24 17 24 17 25 17 25 16 26 16 26 15 26 15 0.4786 -179.6173 -179.6701 0.2214 1.5192 -178.7032 178.6436 -1.5787 3.9184 -177.0516 -173.1888 5.8413 179.6175 -0.8174 -0.1512 179.4139 -179.7412 0.2442 0.0415 -179.9731 22.1887 -156.8627 -155.7967 25.1519 -179.4697 0.01 -1.3894 178.0904 179.0863 2.1637 1.1388 -175.7838 -179.9642 0.1449 0.468 -179.4228 179.9817 0.0824 -0.0037 -179.903 -179.9953 0.0936 -0.09 -180.0011 -179.9104 -0.0025 -0.0259 179.882 0.5836 -179.6026 -178.8788 0.935 -0.0833 -179.2486 176.9106 -2.2547 0.4873 179.7607 -179.3261 -0.0528 -0.7356 179.9901 178.4278 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.1439999999999 AuxInfo=1/0/N:17,15,16,13,14,7,8,12,6,5,11,10,9,4,2,1,3/E:(2,3)(4,5)(6,7)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:28OOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s5;s5;s3s4s6;s1s8;s2s7;s10s11;s6;s6;s13;s14;s15s16;s4;s7;s8;s12;s13;s14;s15;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.773282 0.000000 6.621167 4.690478 0.000000 4.803207 4.803271 2.346318 0.000000 3.642635 3.642538 2.997913 1.416543 0.000000 7.194106 6.657041 2.326164 2.420706 3.789286 0.000000 4.150871 2.387013 2.827953 2.416289 1.384232 4.405302 0.000000 2.387120 4.150902 4.364653 2.416118 1.384284 4.813600 2.415900 0.000000 6.127766 5.203655 1.241668 1.401903 2.538652 1.454111 2.967660 3.755826 0.000000 1.360946 3.658745 5.318866 3.690886 2.397713 6.111468 2.789926 1.395026 4.932282 0.000000 3.658444 1.361193 4.151545 3.690854 2.397510 5.795188 1.394945 2.789708 4.361939 2.416117 0.000000 2.386620 2.386779 5.232734 4.185047 2.768504 6.523487 2.416104 2.416104 5.175580 1.395018 1.394881 0.000000 8.441521 7.437622 2.813397 3.660898 4.951867 1.394959 5.354276 6.060985 2.467505 7.314097 6.739920 7.605277 0.000000 7.197177 7.468087 3.541083 2.823787 4.208188 1.394890 5.121945 4.921596 2.467590 6.294245 6.452001 6.951272 2.416016 0.000000 9.529273 8.818997 4.188916 4.801908 6.167087 2.416130 6.690035 7.165985 3.746606 8.479907 8.081567 8.881879 1.394907 2.789807 0.000000 8.446717 8.844651 4.708527 4.198745 5.587516 2.415975 6.505530 6.231986 3.746576 7.617745 7.843009 8.328697 2.789637 1.394878 2.415889 0.000000 9.531549 9.446068 4.967270 5.017125 6.432888 2.789787 7.182098 7.238919 4.243898 8.612503 8.564685 9.200563 2.415854 2.416070 1.394683 1.394915 0.000000 4.796494 5.648685 3.222544 1.016272 2.044283 2.550445 3.287420 2.510248 2.083616 3.899744 4.439941 4.681220 3.862349 2.467210 4.786776 3.752642 4.742920 0.000000 5.228509 2.556145 2.144471 2.715774 2.188616 4.155314 1.079814 3.419805 2.718313 3.867768 2.104476 3.365307 4.891322 5.099475 6.270597 6.434216 6.932277 3.711521 0.000000 2.631926 5.237961 4.894482 2.647444 2.152377 4.827882 3.400323 1.087061 4.048291 2.156086 3.876768 3.401926 6.126982 4.651392 7.078020 5.847548 6.958814 2.297940 4.328109 0.000000 2.622850 2.636328 6.231414 5.272279 3.855738 7.604785 3.404009 3.398826 6.243655 2.151072 2.159205 1.087252 8.668415 8.032923 9.957100 9.409025 10.287710 5.749520 4.256246 4.296450 0.000000 8.705306 7.135961 2.587291 4.015366 5.132100 2.167364 5.272352 6.354495 2.704948 7.500086 6.608093 7.608766 1.086861 3.408826 2.141990 3.876320 3.392590 4.427066 4.641170 6.579451 8.632213 0.000000 6.436013 7.220688 3.887770 2.571453 3.798647 2.182111 4.872988 4.280285 2.731090 5.641526 6.103352 6.425862 3.417213 1.085952 3.874364 2.124302 3.380620 1.998256 5.052485 3.891496 7.484438 4.333244 0.000000 10.497683 9.515941 4.869123 5.756789 7.082042 3.400436 7.495244 8.131543 4.619732 9.417502 8.873747 9.746717 2.154280 3.875905 1.086098 3.400056 2.153827 5.802804 6.979713 8.086239 10.808831 2.461906 4.960347 0.000000 8.697200 9.558594 5.650250 4.847848 6.169239 3.400549 7.201424 6.625665 4.620122 8.002695 8.485456 8.837127 3.875786 2.154623 3.399846 1.086176 2.153738 4.241548 7.239846 6.094316 9.898768 4.962457 2.436361 4.296555 0.000000 10.501804 10.531992 6.031692 6.074690 7.491002 3.875926 8.265585 8.246008 5.330037 9.629478 9.646142 10.259229 3.400150 3.400309 2.153993 2.154167 1.086140 5.738821 8.015771 7.900582 11.346345 4.286263 4.270067 2.480618 2.480283 0.000000 0.972666 5.543651 6.756525 4.710798 3.768259 7.006494 4.560308 2.391877 6.096229 1.912325 4.328185 3.188126 8.289719 6.842849 9.278001 8.011648 9.155029 4.499515 5.632538 2.207618 3.567346 8.661418 6.023008 10.274813 8.166148 10.077250 0.000000 4.684457 0.972668 5.644625 5.575103 4.309792 7.549369 3.188320 4.560012 6.096338 3.779805 1.912439 2.391190 8.372221 8.296640 9.748571 9.683691 10.337946 6.351136 3.502272 5.629303 2.212018 8.089437 7.977679 10.461710 10.354576 11.423773 5.553120 0.000000 1.1625533 0.2086024 0.1788671 -9.97294 -9.96485 -9.95579 -9.92317 -9.92040 -9.91693 -9.91643 -9.91427 -9.91348 -9.90372 -9.89690 -9.88196 -0.99993 -0.99182 -0.96752 -0.87266 -0.80287 -0.78144 -0.71589 -0.69509 -0.68460 -0.68133 -0.60986 -0.58625 -0.57288 -0.56229 -0.54935 -0.51454 -0.50278 -0.46598 -0.46454 -0.44638 -0.43789 -0.42256 -0.41813 -0.40437 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1.17132 1.19271 1.24634 1.25665 1.30942 1.33530 1.37361 1.46473 1.48384 1.69399 1.72951 1.76626 22.24594 22.31453 22.49528 22.53682 22.54740 22.56750 22.59460 22.67546 22.67788 22.68073 22.71025 22.78988 22.80553 31.50806 41.50974 41.53267 41.56941 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 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|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|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|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 -18.79990 -18.79254 -18.73741 -14.04306 -10.00573 -9.97294 -9.96485 -9.95579 -9.92317 -9.92040 -9.91693 -9.91643 -9.91427 -9.91348 -9.90372 -9.89690 -9.88196 -0.99993 -0.99182 -0.96752 -0.87266 -0.80287 -0.78144 -0.71589 -0.69509 -0.68460 -0.68133 -0.60986 -0.58625 -0.57288 -0.56229 -0.54935 -0.51454 -0.50278 -0.46598 -0.46454 -0.44638 -0.43789 -0.42256 -0.41813 -0.40437 -0.39455 -0.38802 -0.37574 -0.36367 -0.35530 -0.34911 -0.34426 -0.34077 -0.32511 -0.31566 -0.31395 -0.30562 -0.30443 -0.24493 -0.24238 -0.23989 -0.20504 -0.19593 -0.19257 -0.07799 -0.04969 -0.02315 -0.01717 0.01897 0.02743 0.03788 0.05144 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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 H 1S|2S|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 1.13223 0.85949 0.94721 0.88154 1.18147 0.98954 1.31496 0.39625 0.19256 0.52068 1.13224 0.85948 0.94828 0.88279 1.04283 1.12910 1.31136 0.22724 0.35952 0.51970 1.13246 0.85922 0.97035 0.85720 1.32942 1.05339 1.01667 0.43213 0.21486 0.37287 1.15911 0.83112 0.82066 0.75893 0.97104 0.99224 1.16485 0.15231 0.17305 0.47833 1.17434 0.81402 0.77083 0.23381 0.82075 0.97033 0.81189 -0.14495 -0.29162 0.18604 1.17428 0.81380 0.75884 0.41985 0.92070 0.91501 0.81452 -0.07313 -0.16917 0.14446 1.17417 0.81406 0.74097 0.56188 0.91681 0.95178 0.82757 0.09789 0.21986 0.23982 1.17413 0.81413 0.73042 0.56066 0.90890 0.91501 0.88453 0.22496 0.22579 0.31091 1.17443 0.81394 0.79111 0.21609 0.91664 0.85772 0.75766 0.08973 0.06867 0.16903 1.17439 0.81399 0.77992 0.24160 0.90511 0.84854 0.81017 -0.08610 -0.07772 0.17732 1.17439 0.81392 0.77835 0.26608 0.95638 0.80785 0.79757 -0.16447 -0.03843 0.19536 1.17418 0.81415 0.73605 0.54320 0.92631 0.90090 0.86589 0.19210 0.19156 0.28874 1.17436 0.81399 0.75567 0.54432 0.92114 0.93230 0.77412 0.03890 0.19306 0.21074 1.17433 0.81399 0.75133 0.54076 0.93719 0.90484 0.79794 0.13479 0.10829 0.22246 1.17438 0.81411 0.75704 0.51135 0.93582 0.90983 0.77993 0.06652 0.05719 0.21922 1.17438 0.81410 0.75576 0.50902 0.92110 0.92177 0.78334 -0.01772 0.16589 0.21997 1.17440 0.81412 0.75907 0.50787 0.94462 0.90313 0.77248 0.14456 0.01694 0.19409 0.50106 0.18922 0.50413 0.15611 0.51865 0.26337 0.51379 0.24383 0.51437 0.20963 0.52255 0.25234 0.51958 0.24093 0.52032 0.24428 0.51979 0.24132 0.49366 0.15050 0.49324 0.14867 -1.3453 -4.8951 -0.6034 5.1124 -78.9892 -92.3309 -102.7004 4.6403 1.7948 -2.6958 12.3510 -0.9907 -11.3603 4.6403 1.7948 -2.6958 -35.7008 -55.1546 0.8654 1.6569 47.9062 -4.2091 -0.0856 4.1290 -4.7931 14.9424 -5386.3601 -1006.7750 -155.8916 378.0793 87.6495 -103.7181 -1.5151 -2.5372 5.9176 -1121.2826 -1145.6234 -211.8658 -41.6571 -14.4226 -6.8393 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 0 218.1439999999999 AuxInfo=1/0/N:17,15,16,13,14,7,8,12,6,5,11,10,9,4,2,1,3/E:(2,3)(4,5)(6,7)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:28OOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s5;s5;s3s4s6;s1s8;s2s7;s10s11;s6;s6;s13;s14;s15s16;s4;s7;s8;s12;s13;s14;s15;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.851566 0.000000 6.730594 4.800895 0.000000 4.890545 4.877094 2.350692 0.000000 3.753716 3.682121 2.991140 1.422148 0.000000 7.292293 6.826616 2.427004 2.452310 3.832945 0.000000 4.239529 2.387498 2.902239 2.489820 1.413679 4.550958 0.000000 2.468994 4.213112 4.389490 2.421580 1.425089 4.835210 2.466665 0.000000 6.225447 5.319399 1.268464 1.398706 2.543500 1.509430 3.065280 3.769137 0.000000 1.406729 3.724756 5.376764 3.717228 2.445219 6.165943 2.834064 1.409809 4.976946 0.000000 3.683162 1.403671 4.268156 3.754591 2.426823 5.946658 1.413084 2.810537 4.472457 2.421627 0.000000 2.392206 2.459536 5.352088 4.259696 2.839277 6.657743 2.474961 2.459271 5.284750 1.411133 1.411909 0.000000 8.568276 7.612348 2.861647 3.699788 4.999994 1.418601 5.495175 6.105440 2.499034 7.392841 6.904712 7.760099 0.000000 7.328458 7.672616 3.696380 2.936485 4.322840 1.420659 5.319159 4.994194 2.583479 6.386735 6.636521 7.117527 2.448252 0.000000 9.682732 9.010081 4.259991 4.879729 6.250009 2.455080 6.855226 7.241823 3.809008 8.584177 8.265368 9.057742 1.409683 2.825548 0.000000 8.608752 9.063212 4.861356 4.332616 5.725694 2.457621 6.717351 6.336739 3.866789 7.738084 8.045244 8.516734 2.825168 1.412342 2.447341 0.000000 9.703706 9.662968 5.091014 5.137300 6.557900 2.839672 7.384045 7.343806 4.347400 8.738486 8.770467 9.395593 2.448309 2.449272 1.415347 1.413999 0.000000 4.884506 5.728126 3.221237 1.021781 2.074997 2.524883 3.368307 2.519093 2.061846 3.924962 4.501791 4.752060 3.868192 2.525258 4.837857 3.853143 4.834726 0.000000 5.328608 2.600435 2.208230 2.760207 2.186057 4.296446 1.089520 3.459752 2.800446 3.923483 2.179225 3.457257 5.019908 5.284931 6.416991 6.628188 7.114346 3.762494 0.000000 2.732420 5.311510 4.896903 2.635249 2.195219 4.795608 3.460974 1.098500 4.030078 2.182725 3.909037 3.453207 6.125159 4.666593 7.109676 5.903645 7.017959 2.281050 4.369220 0.000000 2.585502 2.753956 6.376281 5.354057 3.934234 7.751532 3.476531 3.441462 6.368593 2.168188 2.204371 1.095161 8.841776 8.201308 10.147729 9.597914 10.489708 5.821196 4.374425 4.343240 0.000000 8.778583 7.243242 2.517939 3.978971 5.101689 2.162184 5.330499 6.338619 2.650480 7.521790 6.708166 7.703938 1.094788 3.430067 2.189630 3.919541 3.449536 4.375803 4.686331 6.526880 8.753531 0.000000 6.550313 7.405618 4.044168 2.687528 3.916406 2.197125 5.059728 4.345865 2.840058 5.718883 6.265283 6.570336 3.450940 1.097506 3.921735 2.164347 3.433347 2.065939 5.225955 3.901852 7.625069 4.344583 0.000000 10.657244 9.700161 4.915426 5.830014 7.158697 3.445487 7.649760 8.209639 4.672220 9.525267 9.055285 9.924114 2.173405 3.920885 1.095347 3.440598 2.180366 5.856868 7.112166 8.124122 11.004482 2.525424 5.016911 0.000000 8.872464 9.786257 5.821004 5.004305 6.332403 3.448299 7.428576 6.752087 4.755078 8.137703 8.695391 9.033539 3.920465 2.175628 3.441035 1.095458 2.179599 4.372823 7.446676 6.177312 10.090608 5.014679 2.483149 4.347321 0.000000 10.690226 10.757748 6.160988 6.209990 7.631510 3.935234 8.478232 8.368231 5.442786 9.770473 9.862319 10.466297 3.441233 3.441750 2.182270 2.179792 1.095562 5.851695 8.205573 7.980499 11.559122 4.358721 4.334057 2.513963 2.511308 0.000000 0.988962 5.667454 6.919999 4.858552 3.944366 7.145666 4.713769 2.531270 6.246455 1.987931 4.405084 3.236514 8.460212 7.011351 9.475638 8.211964 9.368353 4.646042 5.791403 2.370065 3.558636 8.782416 6.174585 10.480507 8.377837 10.306964 0.000000 4.816980 0.989342 5.778765 5.693876 4.406475 7.748715 3.233253 4.685029 6.244677 3.911953 1.984647 2.514339 8.573465 8.536266 9.967754 9.938085 10.587209 6.480208 3.573547 5.769019 2.386923 8.219490 8.201795 10.671694 10.621182 11.682484 5.723261 0.000000 1.1247001 0.2005832 0.1720084 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= 187 187 187 187 187 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 6701 LenP2D= 22164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.79D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 185 185 185 185 185 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -781.082924854466 -781.036707010771 0.046217843695 -781.264600284782 -0.227893274011 -781.333840362768 -0.069240077986 -781.410301408866 -0.076461046099 -781.412678774208 -0.002377365341 -781.413296714656 -0.000617940449 -781.413399862692 -0.000103148036 -781.413403191906 -0.000003329214 -781.413535737360 -0.000132545454 -781.413535805030 -0.000000067670 -781.413536018874 -0.000000213844 -781.413536112339 -0.000000093465 -781.413536126148 -0.000000013809 -781.413536127807 -0.000000001660 -781.413536127850 -0.000000000043 -781.413536127884 -0.000000000033 -781.413536128 17 7.788431288446e+02 -3.996629401573e+03 1.350427413740e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378974. IVT= 131886 IEndB= 131886 NGot= 2818572288 MDV= 2646787747 LenX= 2646787747 LenY= 2646750442 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.29278897e-01 -1.92589264e+00 -2.37395182e-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 8 8 8 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 0.028382271 -0.012415658 -0.000982151 -0.005187967 0.026891075 0.002503383 0.015747463 0.038131906 0.000689867 0.002789454 -0.004325503 -0.001613266 -0.029202266 0.016427846 0.002148757 -0.001283322 -0.014736480 -0.002764039 0.012697470 0.031700577 0.003187309 -0.000073875 -0.017511850 -0.001765789 0.012274519 -0.016191500 0.000532210 -0.013005260 0.016721428 0.001339857 -0.006570343 -0.025767528 -0.002371329 0.018589849 -0.006260120 -0.000483935 -0.006575304 0.013088610 -0.005467710 -0.006998461 -0.014267720 0.004435386 -0.005188702 0.006957239 -0.003058640 -0.002726493 -0.010101623 0.004061025 -0.013018989 -0.005188376 -0.000091457 -0.006582604 -0.001915089 -0.001730064 -0.010355599 0.001150982 0.000118639 -0.003823195 -0.007363825 -0.000711662 0.007317671 -0.002101188 -0.000181544 0.006231693 0.003918347 0.000248989 0.006544531 -0.001866984 0.002957689 -0.004172400 0.003988914 -0.002303125 -0.001589824 -0.005764506 0.002384070 -0.006259739 -0.002120899 -0.000013707 -0.003671515 -0.015323473 -0.001508934 0.015710937 0.004245401 0.000440170 0.038131906 0.011023852 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -781.431111671349 -781.431152181140 -0.000040509791 -781.431152161580 0.000000019560 -781.431152307136 -0.000000145556 -781.431152362806 -0.000000055671 -781.431152372442 -0.000000009635 -781.431152372659 -0.000000000217 -781.431152372700 -0.000000000041 -781.431152372706 -0.000000000006 -781.431152373 9 7.776786486131e+02 -3.957800504438e+03 1.331756662434e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378974. IVT= 131886 IEndB= 131886 NGot= 2818572288 MDV= 2646787747 LenX= 2646787747 LenY= 2646750442 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 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 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 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 -18.799700 -18.791838 -18.741931 -14.049973 -10.012934 -9.978448 -9.972791 -9.964973 -9.932688 -9.928835 -9.923951 -9.923324 -9.920219 -9.917765 -9.912825 -9.905653 -9.894172 -0.977586 -0.970474 -0.956066 -0.870621 -0.793333 -0.775102 -0.709313 -0.690851 -0.680886 -0.679369 -0.607007 -0.580779 -0.568187 -0.557190 -0.543681 -0.511919 -0.495902 -0.460995 -0.458686 -0.443481 -0.434532 -0.418554 -0.415079 -0.401604 -0.389977 -0.386151 -0.367765 -0.364224 -0.352090 -0.349929 -0.337006 -0.332442 -0.326617 -0.315433 -0.314603 -0.306507 -0.299537 -0.243711 -0.241093 -0.239118 -0.209874 -0.196979 -0.195445 -0.084189 -0.053774 -0.031852 -0.025126 0.010393 0.022429 0.032279 0.047150 0.075840 0.091266 0.094392 0.108102 0.119172 0.128129 0.132092 0.147277 0.153761 0.161469 0.170839 0.178988 0.186787 0.194345 0.201926 0.204870 0.223312 0.235590 0.246935 0.256785 0.260062 0.269828 0.278610 0.282047 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 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 H 1S|2S|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 1.13231 0.85944 0.94873 0.90004 1.16051 0.97670 1.31653 0.41022 0.20635 0.53088 1.13231 0.85943 0.94969 0.90066 1.03748 1.10284 1.31229 0.24245 0.36852 0.52914 1.13252 0.85918 0.97266 0.86761 1.31623 1.03851 1.02229 0.43793 0.22460 0.38305 1.15913 0.83111 0.82188 0.76016 0.96855 0.99204 1.16042 0.14216 0.17662 0.47701 1.17440 0.81411 0.76789 0.28888 0.80919 0.95409 0.80339 -0.13830 -0.27985 0.19490 1.17437 0.81390 0.75350 0.47524 0.89824 0.90091 0.80333 -0.06343 -0.16610 0.16096 1.17424 0.81409 0.74233 0.57843 0.90445 0.93916 0.81730 0.10923 0.19796 0.24094 1.17421 0.81417 0.73073 0.57352 0.89643 0.90305 0.87090 0.20665 0.21180 0.31204 1.17451 0.81399 0.78863 0.25761 0.89742 0.84887 0.74618 0.09816 0.06204 0.17527 1.17447 0.81402 0.77779 0.29415 0.89656 0.82300 0.80452 -0.09696 -0.06920 0.18833 1.17448 0.81396 0.77688 0.31810 0.93381 0.79346 0.79435 -0.14248 -0.05211 0.20393 1.17422 0.81418 0.73678 0.55645 0.92618 0.88814 0.85390 0.18140 0.15507 0.28354 1.17441 0.81401 0.75581 0.56291 0.91375 0.92932 0.76120 0.02795 0.18772 0.21530 1.17438 0.81404 0.75060 0.55821 0.92696 0.89372 0.79093 0.12304 0.10212 0.22406 1.17442 0.81414 0.75637 0.52757 0.92857 0.90283 0.77303 0.06787 0.05419 0.22300 1.17442 0.81414 0.75566 0.52215 0.90925 0.91483 0.78018 -0.01557 0.15860 0.22312 1.17444 0.81416 0.75874 0.52588 0.93757 0.89333 0.76510 0.13885 0.01714 0.20097 0.49795 0.18859 0.49959 0.16825 0.51322 0.27234 0.50801 0.24413 0.50978 0.21461 0.51718 0.26634 0.51515 0.25034 0.51556 0.25378 0.51521 0.25047 0.48511 0.16050 0.48484 0.15863 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 O O O 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 -0.441705 -0.434818 -0.254591 -0.489061 0.611292 0.249087 -0.518132 -0.693497 0.137310 0.393321 0.385602 -0.569844 -0.342381 -0.358062 -0.221995 -0.236779 -0.226179 0.313461 0.332163 0.214444 0.247860 0.275603 0.216484 0.234506 0.230665 0.234322 0.354390 0.356535 0.00000 -5.33207156e-01 -1.97354908e+00 -1.41369149e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3553 -5.0163 -0.3593 5.2085 -77.6712 -92.5297 -103.5978 4.8169 1.3447 -2.0303 13.5950 -1.2635 -12.3316 4.8169 1.3447 -2.0303 -34.7583 -58.7085 2.8740 3.8300 46.9898 -1.5603 0.0499 3.6692 -2.7830 16.0017 -5516.0280 -1033.6674 -156.6536 382.5090 81.5125 -127.5839 6.7067 -7.1889 10.2175 -1150.8430 -1200.3253 -219.4385 -37.7932 -21.0149 -12.8391 0 -781.4311524 4.965E-9 2.069E-5 10.1075736,-0.9393448,-9.1682289,3.5812189,0.9997567,-1.5094825 C01 [X(C13H11N1O3)] -0.5332072 -1.9735491 -0.1413691 @ -0.000029418 0.000035321 -0.000001658 -0.000009113 -0.000030424 -0.000002647 -0.000008921 0.000017207 0.000000005 -0.000001524 0.000017907 -0.000000171 -0.000009110 -0.000028794 0.000002898 -0.000057263 -0.000025152 0.000004750 0.000061419 0.000066263 0.000009108 -0.000024794 0.000012820 -0.000003521 0.000086670 -0.000023605 -0.000008968 0.000027844 -0.000028882 -0.000002223 -0.000000543 0.000004614 0.000001700 0.000005634 -0.000032057 -0.000002831 -0.000012671 0.000014309 0.000005835 -0.000038315 -0.000021100 0.000004048 -0.000008580 -0.000027403 0.000008686 0.000012900 0.000016949 -0.000013225 0.000002900 0.000013876 -0.000003842 0.000000377 0.000015909 -0.000002521 -0.000033214 -0.000021917 -0.000001016 0.000014619 -0.000000644 -0.000003526 -0.000011340 0.000024123 0.000001213 0.000012862 -0.000000826 0.000007822 0.000002305 0.000003137 -0.000002075 0.000006751 0.000003791 -0.000001142 0.000002629 -0.000003366 0.000000073 0.000007052 -0.000006093 0.000001610 0.000002575 -0.000001490 -0.000004872 -0.000001731 0.000005525 0.000006487 218.1439999999999 AuxInfo=1/0/N:17,15,16,13,14,7,8,12,6,5,11,10,9,4,2,1,3/E:(2,3)(4,5)(6,7)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:28OOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s5;s5;s3s4s6;s1s8;s2s7;s10s11;s6;s6;s13;s14;s15s16;s4;s7;s8;s12;s13;s14;s15;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000105688 EM64L-G09RevD.01 4-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.1439999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,7,8,12,6,5,11,10,9,4,2,1,3/E:(2,3)(4,5)(6,7)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:28OOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s5;s5;s3s4s6;s1s8;s2s7;s10s11;s6;s6;s13;s14;s15s16;s4;s7;s8;s12;s13;s14;s15;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29740.inp" -scrdir="/scratch/" chk=000105688-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 000105688 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 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 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| 0.000091 0.000021 0.002864 0.001071 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.415882e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1066.9340620944 192 452 192 60 60 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 28 28 28 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 0 218.1439999999999 AuxInfo=1/0/N:17,15,16,13,14,7,8,12,6,5,11,10,9,4,2,1,3/E:(2,3)(4,5)(6,7)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:28OOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s5;s5;s3s4s6;s1s8;s2s7;s10s11;s6;s6;s13;s14;s15s16;s4;s7;s8;s12;s13;s14;s15;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.851566 0.000000 6.730594 4.800895 0.000000 4.890546 4.877094 2.350691 0.000000 3.753716 3.682122 2.991140 1.422148 0.000000 7.292293 6.826616 2.427003 2.452310 3.832945 0.000000 4.239529 2.387498 2.902239 2.489819 1.413679 4.550958 0.000000 2.468994 4.213112 4.389490 2.421580 1.425089 4.835209 2.466664 0.000000 6.225447 5.319399 1.268463 1.398706 2.543500 1.509430 3.065280 3.769137 0.000000 1.406729 3.724756 5.376763 3.717228 2.445219 6.165942 2.834064 1.409809 4.976946 0.000000 3.683162 1.403671 4.268156 3.754591 2.426824 5.946658 1.413084 2.810537 4.472457 2.421627 0.000000 2.392207 2.459536 5.352087 4.259696 2.839278 6.657742 2.474961 2.459271 5.284750 1.411133 1.411909 0.000000 8.568277 7.612348 2.861646 3.699788 4.999993 1.418601 5.495175 6.105440 2.499033 7.392841 6.904712 7.760099 0.000000 7.328459 7.672616 3.696380 2.936485 4.322840 1.420660 5.319159 4.994194 2.583479 6.386735 6.636521 7.117527 2.448252 0.000000 9.682732 9.010080 4.259990 4.879729 6.250008 2.455080 6.855226 7.241823 3.809008 8.584177 8.265368 9.057742 1.409683 2.825548 0.000000 8.608752 9.063212 4.861355 4.332616 5.725693 2.457621 6.717351 6.336739 3.866789 7.738084 8.045244 8.516734 2.825168 1.412341 2.447340 0.000000 9.703706 9.662968 5.091014 5.137300 6.557899 2.839672 7.384045 7.343806 4.347400 8.738485 8.770467 9.395592 2.448309 2.449271 1.415346 1.413998 0.000000 4.884506 5.728126 3.221237 1.021781 2.074997 2.524883 3.368307 2.519094 2.061846 3.924963 4.501791 4.752060 3.868192 2.525258 4.837857 3.853143 4.834726 0.000000 5.328608 2.600435 2.208231 2.760207 2.186057 4.296446 1.089520 3.459752 2.800446 3.923483 2.179225 3.457256 5.019908 5.284931 6.416990 6.628188 7.114346 3.762495 0.000000 2.732421 5.311511 4.896903 2.635249 2.195219 4.795608 3.460974 1.098500 4.030078 2.182725 3.909037 3.453207 6.125158 4.666593 7.109675 5.903645 7.017958 2.281050 4.369220 0.000000 2.585502 2.753956 6.376281 5.354057 3.934235 7.751532 3.476532 3.441462 6.368593 2.168189 2.204371 1.095162 8.841776 8.201309 10.147729 9.597915 10.489709 5.821197 4.374425 4.343240 0.000000 8.778583 7.243242 2.517939 3.978971 5.101688 2.162184 5.330499 6.338619 2.650480 7.521790 6.708166 7.703938 1.094787 3.430067 2.189630 3.919541 3.449536 4.375803 4.686332 6.526880 8.753532 0.000000 6.550314 7.405617 4.044167 2.687528 3.916406 2.197124 5.059728 4.345866 2.840058 5.718883 6.265283 6.570336 3.450940 1.097505 3.921735 2.164347 3.433346 2.065939 5.225955 3.901852 7.625070 4.344583 0.000000 10.657244 9.700161 4.915425 5.830014 7.158697 3.445487 7.649760 8.209639 4.672220 9.525266 9.055285 9.924114 2.173405 3.920885 1.095347 3.440598 2.180366 5.856868 7.112166 8.124122 11.004482 2.525424 5.016911 0.000000 8.872464 9.786257 5.821004 5.004305 6.332403 3.448299 7.428575 6.752088 4.755078 8.137703 8.695391 9.033539 3.920465 2.175627 3.441036 1.095458 2.179599 4.372823 7.446676 6.177311 10.090609 5.014679 2.483148 4.347321 0.000000 10.690226 10.757748 6.160988 6.209990 7.631510 3.935235 8.478232 8.368232 5.442786 9.770473 9.862320 10.466298 3.441234 3.441750 2.182271 2.179792 1.095563 5.851695 8.205573 7.980499 11.559123 4.358721 4.334056 2.513964 2.511308 0.000000 0.988962 5.667454 6.919998 4.858552 3.944366 7.145666 4.713769 2.531269 6.246455 1.987931 4.405084 3.236514 8.460212 7.011351 9.475637 8.211963 9.368352 4.646042 5.791403 2.370065 3.558635 8.782416 6.174586 10.480507 8.377837 10.306964 0.000000 4.816980 0.989342 5.778765 5.693876 4.406476 7.748714 3.233254 4.685029 6.244677 3.911953 1.984647 2.514339 8.573465 8.536267 9.967753 9.938085 10.587208 6.480209 3.573546 5.769020 2.386923 8.219489 8.201795 10.671694 10.621182 11.682484 5.723261 0.000000 C13H11NO3 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 0 218.1439999999999 AuxInfo=1/0/N:17,15,16,13,14,7,8,12,6,5,11,10,9,4,2,1,3/E:(2,3)(4,5)(6,7)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:28OOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s5;s5;s3s4s6;s1s8;s2s7;s10s11;s6;s6;s13;s14;s15s16;s4;s7;s8;s12;s13;s14;s15;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1247002 0.2005832 0.1720084 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= 7750 NPrTT= 40293 LenC2= 6701 LenP2D= 22164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.79D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 185 185 185 185 185 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -781.112567549430 -781.014232446180 0.098335103250 -781.290487306169 -0.276254859989 -781.345942131805 -0.055454825636 -781.426064599419 -0.080122467614 -781.430304004368 -0.004239404949 -781.430964577429 -0.000660573061 -781.431077922425 -0.000113344996 -781.431084157250 -0.000006234825 -781.431153312146 -0.000069154896 -781.431153212849 0.000000099297 -781.431153614534 -0.000000401685 -781.431153677462 -0.000000062928 -781.431153718440 -0.000000040978 -781.431153720942 -0.000000002502 -781.431153721008 -0.000000000066 -781.431153721024 -0.000000000016 -781.431153721032 -0.000000000008 -781.431153721 18 7.776786434574e+02 -3.957800519175e+03 1.331756659902e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 402653184 MDV= 230868711 LenX= 230868711 LenY= 230831406 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= 18528 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255552. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.10D-15 1.15D-09 XBig12= 5.73D+02 1.16D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.10D-15 1.15D-09 XBig12= 1.31D+02 2.04D+00. 84 vectors produced by pass 2 Test12= 9.10D-15 1.15D-09 XBig12= 5.90D-01 9.09D-02. 84 vectors produced by pass 3 Test12= 9.10D-15 1.15D-09 XBig12= 4.05D-04 1.51D-03. 70 vectors produced by pass 4 Test12= 9.10D-15 1.15D-09 XBig12= 8.17D-08 2.47D-05. 14 vectors produced by pass 5 Test12= 9.10D-15 1.15D-09 XBig12= 8.65D-12 3.08D-07. 2 vectors produced by pass 6 Test12= 9.10D-15 1.15D-09 XBig12= 1.63D-15 3.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 422 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.650 1.986 169.047 -4.287 6.286 68.043 446.544 -1.521 390.681 -11.484 16.708 105.941 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1360.300S Fri Aug 4 09:04:58 2017 -18.79970 -18.79184 -18.74193 -14.04997 -10.01294 -9.97845 -9.97279 -9.96497 -9.93269 -9.92883 -9.92395 -9.92332 -9.92022 -9.91776 -9.91283 -9.90565 -9.89417 -0.97759 -0.97047 -0.95607 -0.87062 -0.79333 -0.77510 -0.70931 -0.69085 -0.68089 -0.67937 -0.60701 -0.58078 -0.56819 -0.55719 -0.54368 -0.51192 -0.49590 -0.46100 -0.45869 -0.44348 -0.43453 -0.41855 -0.41508 -0.40160 -0.38998 -0.38615 -0.36776 -0.36422 -0.35209 -0.34993 -0.33701 -0.33244 -0.32662 -0.31543 -0.31460 -0.30651 -0.29954 -0.24371 -0.24109 -0.23912 -0.20987 -0.19698 -0.19545 -0.08419 -0.05378 -0.03185 -0.02513 0.01039 0.02243 0.03228 0.04715 0.07584 0.09127 0.09439 0.10810 0.11917 0.12813 0.13209 0.14728 0.15376 0.16147 0.17084 0.17898 0.18679 0.19434 0.20192 0.20487 0.22331 0.23559 0.24693 0.25678 0.26006 0.26983 0.27861 0.28204 0.28754 0.29116 0.30289 0.32130 0.32488 0.32584 0.32971 0.33667 0.34314 0.35389 0.35603 0.35946 0.36696 0.37171 0.37625 0.38721 0.39198 0.39529 0.40589 0.40657 0.41064 0.41885 0.42510 0.42986 0.44198 0.45279 0.46382 0.46891 0.48537 0.48952 0.50034 0.52345 0.53713 0.55986 0.56858 0.58473 0.61076 0.61237 0.62231 0.63148 0.64466 0.66035 0.66504 0.68171 0.68975 0.70557 0.71650 0.71773 0.72992 0.75592 0.79360 0.82763 0.84730 0.85074 0.87343 0.89163 0.90630 0.91938 0.92413 0.94092 0.94862 0.96177 0.98305 0.99274 1.03241 1.03732 1.06050 1.07794 1.10052 1.12998 1.13903 1.16848 1.17826 1.24239 1.25232 1.29135 1.32637 1.37489 1.44945 1.47457 1.67839 1.71803 1.74931 22.24259 22.30978 22.48820 22.52438 22.53939 22.55541 22.58022 22.65062 22.65785 22.66322 22.69103 22.75987 22.77037 31.50007 41.50238 41.52783 41.55992 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 O O O 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 -0.441708 -0.434821 -0.254578 -0.489044 0.611281 0.249096 -0.518096 -0.693516 0.137267 0.393328 0.385601 -0.569845 -0.342388 -0.358057 -0.221991 -0.236789 -0.226175 0.313461 0.332159 0.214446 0.247861 0.275607 0.216484 0.234504 0.230667 0.234319 0.354390 0.356536 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 O O O N C C C C C C C C C C C C C -0.087318 -0.078285 -0.254578 -0.175583 0.611281 0.249096 -0.185937 -0.479070 0.137267 0.393328 0.385601 -0.321984 -0.066781 -0.141573 0.012513 -0.006122 0.008144 0.00000 5.47915393e-01 1.96758487e+00 -1.65971646e-01 2.68650008e+02 1.98609345e+00 1.69046992e+02 -4.28744263e+00 6.28632401e+00 6.80433013e+01 -3.3942 -0.0008 -0.0006 -0.0005 2.7650 4.1123 29.0094 40.4102 65.9384 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.9894 40.3662 65.9381 85.8118 154.5867 178.1922 213.5910 233.4072 239.2948 270.5418 309.4719 325.4009 338.3611 368.2573 401.5557 410.4450 468.6641 503.8561 514.8833 527.0963 581.8105 598.4878 610.0931 614.5265 642.4538 677.9956 686.7570 696.8567 703.4861 790.6948 796.3531 828.1476 853.1372 861.4910 905.3733 932.9842 968.7121 978.2811 983.3350 988.4948 991.3448 1006.1473 1026.7930 1083.4182 1099.1598 1124.6207 1143.6495 1174.3485 1186.7620 1189.9197 1196.5095 1246.6587 1289.0898 1316.5229 1340.8837 1384.7257 1405.4034 1433.2660 1447.8445 1478.7224 1499.5820 1531.0449 1578.7411 1609.5686 1610.1676 1617.7069 1637.3018 3108.3200 3112.8639 3133.0976 3145.8194 3152.9973 3159.3670 3170.9996 3213.6856 3537.9233 3584.0335 3587.0475 4.7842 5.5560 5.9089 6.4683 5.4673 6.1154 5.2395 4.0132 5.4959 4.6283 7.5273 5.7595 1.1268 1.1151 2.8943 5.0499 4.3319 5.7346 4.6879 7.3238 2.4695 3.5796 6.7707 6.2174 1.5133 1.7436 4.9823 6.1873 1.5402 2.3352 1.6781 1.9352 1.3887 4.4281 1.4805 1.4568 5.0538 5.9151 1.4380 4.9938 4.1819 1.3490 2.2804 1.6592 2.2607 1.4798 1.3562 1.0580 1.2642 1.2337 1.5576 2.3251 1.4963 1.3942 3.6189 9.0838 7.7368 2.3034 3.0284 2.2631 3.3832 2.3107 5.5349 6.1761 6.6329 5.1844 6.1531 1.0914 1.0880 1.0868 1.0919 1.0928 1.0956 1.1005 1.0933 1.0758 1.0660 1.0661 0.0024 0.0053 0.0151 0.0281 0.0770 0.1144 0.1408 0.1288 0.1854 0.1996 0.4247 0.3593 0.0760 0.0891 0.2750 0.5012 0.5606 0.8578 0.7322 1.1988 0.4925 0.7554 1.4848 1.3834 0.3680 0.4722 1.3845 1.7703 0.4491 0.8602 0.6270 0.7820 0.5955 1.9363 0.7150 0.7472 2.7942 3.3353 0.8193 2.8750 2.4214 0.8046 1.4165 1.1475 1.6092 1.1027 1.0451 0.8596 1.0491 1.0292 1.3138 2.1290 1.4649 1.4237 3.8336 10.2623 9.0035 2.7879 3.7403 2.9156 4.4825 3.1913 8.1280 9.4271 10.1320 7.9937 9.7185 6.2130 6.2116 6.2855 6.3665 6.4009 6.4433 6.5201 6.6529 7.9339 8.0677 8.0820 0.1135 1.0199 1.3322 2.8105 1.6814 2.9424 2.4577 0.5892 1.2800 3.7709 12.8717 16.8443 74.2636 210.7732 0.1821 1.2455 9.7698 7.6888 5.8152 1.6585 0.6981 6.4385 31.0869 6.9198 38.7049 45.1415 9.6030 1.7043 103.3296 23.2440 11.4242 66.6998 1.4496 21.1752 53.7330 4.7053 8.3808 1.6432 2.0490 42.1024 84.4298 1.7259 15.9118 24.8311 4.8167 209.5024 150.0601 1.3476 21.9647 25.6987 44.6392 215.4824 16.8425 9.0392 61.9038 0.7977 55.7773 7.5247 220.7651 9.8713 300.5126 118.5935 61.4346 94.5624 127.2166 153.6445 170.0170 10.5849 14.4830 0.8252 21.0013 3.2181 15.8050 22.2344 16.2214 9.5539 43.3916 34.8017 8 8 8 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 0.01 -0.01 -0.14 0.00 0.03 0.22 0.00 -0.02 -0.15 0.00 -0.01 -0.04 0.00 0.00 -0.02 0.00 -0.01 -0.03 0.00 0.01 0.07 0.01 -0.01 -0.10 0.00 -0.02 -0.08 0.01 0.00 -0.07 0.00 0.02 0.11 0.01 0.01 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