Gaussian 09 GINC-KIMIK2064 CBGUSER 000082750 EM64L-G09RevD.01 12-Jun-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 152.10909999999996 0 1 AuxInfo=1/0/N:12,8,9,11,5,6,7,4,10,3,2,1/E:(2,3)(5,6)/CRV:1.3,4.3,9.3,12.1/rA:30O1NNCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3s4;s5;s6;s1s3;s10;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16907.inp" -scrdir="/scratch/" chk=000082750.chk nprocshared=4 mem=3GB #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 000082750 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 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 10 4 5 6 7 10 27 7 13 14 8 15 16 9 17 18 19 20 21 22 23 24 25 26 11 12 28 29 30 1.2268 1.4624 1.4624 1.4625 1.4589 1.377 1.0159 1.5258 1.0985 1.0952 1.5192 1.0948 1.0974 1.5192 1.0931 1.0971 1.0959 1.0922 1.0944 1.0955 1.0961 1.0944 1.0955 1.0962 1.4873 1.3366 1.0845 1.085 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A45 A46 A47 A48 A49 A50 A51 4 4 5 7 7 10 2 2 2 7 7 13 2 2 2 8 8 15 2 2 2 9 9 17 3 3 3 4 4 19 5 5 5 21 21 22 6 6 6 24 24 25 1 1 3 10 10 12 11 11 29 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 5 6 6 10 27 27 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 4 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 3 11 11 12 28 28 29 30 30 110.4578 110.4641 110.4624 121.8633 117.6277 120.5069 110.1668 111.5715 111.3722 110.0594 106.3667 107.1345 111.1883 110.6032 111.9788 105.6637 109.5774 107.5756 111.187 111.3771 112.1224 104.1663 109.9045 107.7395 110.1704 109.1506 103.645 111.3455 113.2533 108.9531 112.5491 111.8785 109.447 109.1349 106.3498 107.1964 112.4856 111.8003 109.5858 108.9853 106.4447 107.2702 126.0706 122.559 111.3702 120.3996 119.4121 120.1883 119.9798 122.6075 117.4127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 10 10 10 27 27 27 7 7 27 27 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 1 1 3 3 10 10 28 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 7 13 14 7 13 14 8 15 16 8 15 16 9 17 18 9 17 18 4 19 20 4 19 20 1 11 1 11 3 19 20 3 19 20 3 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 12 28 12 28 29 30 29 30 -178.45 58.9944 -60.6698 59.0385 -63.5171 176.8187 57.4916 174.5618 -65.464 -179.9959 -62.9257 57.0484 -177.5023 -61.8063 59.0125 59.9889 175.6849 -63.4963 -90.0015 32.55 148.5333 89.4724 -147.9762 -31.9929 0.0124 -179.831 -179.4465 0.7101 179.2497 57.9991 -65.1947 -57.3094 -178.56 58.2462 58.4203 -62.8303 173.9758 -75.7847 47.5282 166.1909 164.1717 -72.5155 46.1472 48.5405 171.8533 -69.4839 -74.7332 48.2758 167.072 165.1987 -71.7923 47.0039 50.0097 173.0187 -68.1851 0.2411 -179.7863 -179.9091 0.0635 179.9884 -0.0042 0.016 -179.9766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 180 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= 5886 NPrTT= 29226 LenC2= 5430 LenP2D= 18104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.58D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00315 0.00462 0.00511 0.00695 0.00895 0.00929 0.00955 0.01301 0.01958 0.01998 0.02259 0.02906 0.02943 0.04262 0.04377 0.04426 0.04692 0.04801 0.05547 0.05584 0.05594 0.05609 0.05669 0.05722 0.05725 0.05796 0.08960 0.09312 0.09509 0.09737 0.12686 0.12823 0.12933 0.13421 0.14777 0.15648 0.15992 0.16003 0.16008 0.16014 0.16027 0.16043 0.16173 0.16212 0.19154 0.20862 0.21716 0.22012 0.22346 0.22879 0.24172 0.24863 0.25426 0.27622 0.29795 0.30521 0.31451 0.33489 0.33952 0.33999 0.34041 0.34116 0.34136 0.34180 0.34230 0.34289 0.34314 0.34373 0.34461 0.34533 0.34788 0.35081 0.35377 0.35469 0.35644 0.36877 0.37655 0.40656 0.43669 0.45432 0.49887 0.58570 0.81962 RFO step: Lambda=-1.29188583D-07. 1 2 3 0.00216495 0.00000257 0.00000000 0.00000190 0.00000096 0.00000096 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 A45 A46 A47 A48 A49 A50 A51 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 2.40609 2.79707 2.80864 2.80527 2.78377 2.62468 1.92914 2.93244 2.10911 2.08530 2.91231 2.08885 2.11604 2.91272 2.09238 2.11796 2.08525 2.08837 2.08825 2.08635 2.09059 2.08786 2.08628 2.09052 2.83371 2.56394 2.07809 2.06913 2.07202 1.98627 1.97634 1.99700 2.11944 2.08354 2.07984 1.93557 1.95548 1.91728 1.91300 1.87239 1.86705 1.96308 1.88268 1.94367 1.89820 1.91458 1.85778 1.97730 1.87513 1.94745 1.89152 1.91338 1.85365 1.96573 1.89857 1.89768 1.88194 1.92818 1.89012 1.95108 1.92230 1.92819 1.88041 1.88201 1.89821 1.95323 1.92091 1.92824 1.88275 1.87691 1.90017 2.12816 2.15492 2.00009 2.11514 2.06086 2.10719 2.13064 2.08484 2.06770 -2.35159 1.78785 -0.28478 1.61146 -0.53229 -2.60491 1.26511 -2.92477 -0.89227 -2.70784 -0.61454 1.41796 -2.68376 -0.59516 1.42993 1.28448 -2.91011 -0.88502 -1.35771 0.72756 2.78245 1.75478 -2.44315 -0.38826 -0.00341 -3.13879 -3.11595 0.03186 -3.13949 1.04882 -1.01363 -0.97135 -3.06623 1.15451 1.04990 -1.04498 -3.10743 -1.02512 1.06479 -3.12101 -3.10941 -1.01950 1.07789 1.14837 -3.04491 -0.94752 -1.09329 1.00003 3.09900 3.11071 -1.07917 1.01980 1.09463 -3.09525 -0.99628 -0.00008 -3.13902 3.13520 -0.00375 -3.13880 0.00116 0.00007 3.14003 -0.00002 0.00002 0.00002 0.00008 0.00004 -0.00004 -0.00001 0.00003 -0.00006 0.00001 0.00002 -0.00001 -0.00004 0.00000 0.00000 -0.00005 -0.00002 0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00006 0.00004 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00007 0.00001 0.00004 0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00000 -0.00001 -0.00003 -0.00001 0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00003 -0.00001 -0.00003 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00002 -0.00004 -0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00003 -0.00005 0.00010 0.00015 -0.00004 0.00000 0.00019 -0.00020 -0.00001 0.00007 0.00003 -0.00015 0.00000 0.00005 -0.00017 -0.00001 0.00007 0.00002 0.00004 0.00007 0.00005 0.00000 0.00010 0.00021 0.00008 0.00001 0.00002 -0.00002 -0.00011 0.00025 0.00007 0.00001 -0.00004 0.00005 -0.00034 0.00010 0.00024 0.00017 -0.00010 -0.00007 -0.00004 0.00018 -0.00011 -0.00010 0.00002 0.00005 -0.00003 0.00015 0.00003 -0.00011 0.00000 -0.00005 0.00020 0.00027 -0.00010 -0.00015 -0.00019 -0.00002 0.00013 -0.00008 0.00027 0.00000 0.00001 -0.00033 0.00013 0.00006 0.00028 -0.00016 -0.00017 -0.00017 0.00007 -0.00017 0.00011 0.00007 0.00014 -0.00022 -0.00022 0.00012 0.00009 -0.00040 -0.00045 -0.00058 -0.00064 -0.00069 -0.00082 0.00046 0.00043 0.00055 0.00079 0.00077 0.00088 0.00151 0.00146 0.00151 0.00135 0.00130 0.00135 0.00096 0.00108 0.00114 0.00215 0.00227 0.00233 0.00059 0.00020 -0.00060 -0.00099 -0.00175 -0.00211 -0.00188 -0.00174 -0.00209 -0.00186 -0.00179 -0.00214 -0.00191 0.00025 0.00027 -0.00002 0.00011 0.00013 -0.00016 0.00009 0.00011 -0.00018 0.00028 0.00021 0.00021 0.00018 0.00011 0.00011 0.00029 0.00022 0.00023 -0.00011 -0.00006 0.00029 0.00034 0.00017 -0.00001 0.00012 -0.00005 -0.00004 0.00003 0.00007 0.00008 -0.00002 -0.00012 -0.00003 -0.00001 -0.00004 0.00002 0.00000 -0.00001 -0.00002 -0.00004 -0.00004 -0.00005 -0.00005 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00004 0.00018 0.00010 -0.00016 0.00003 0.00000 -0.00002 -0.00011 -0.00007 -0.00004 0.00011 -0.00005 0.00017 0.00000 -0.00007 0.00008 -0.00010 0.00005 0.00004 -0.00018 0.00006 -0.00010 0.00016 0.00001 0.00008 0.00004 -0.00003 0.00007 -0.00031 0.00013 0.00011 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00007 0.00001 0.00003 0.00005 -0.00002 0.00001 -0.00005 0.00002 0.00003 0.00000 0.00007 -0.00006 -0.00009 0.00006 0.00003 0.00032 0.00030 0.00017 0.00027 0.00026 0.00012 0.00006 -0.00010 -0.00006 0.00024 0.00007 0.00012 0.00060 0.00073 0.00081 0.00040 0.00052 0.00060 0.00107 0.00068 0.00083 0.00135 0.00096 0.00111 0.00026 0.00022 -0.00002 -0.00006 0.00010 0.00032 0.00030 0.00001 0.00023 0.00022 0.00024 0.00046 0.00045 -0.00065 -0.00066 -0.00064 -0.00050 -0.00051 -0.00049 -0.00052 -0.00053 -0.00051 -0.00044 -0.00042 -0.00039 -0.00051 -0.00049 -0.00046 -0.00069 -0.00067 -0.00064 0.00024 0.00005 0.00028 0.00009 -0.00028 -0.00005 -0.00008 0.00015 0.00003 0.00000 0.00002 0.00018 0.00013 -0.00016 -0.00003 0.00018 -0.00024 0.00001 0.00007 0.00002 -0.00018 -0.00004 0.00001 -0.00022 -0.00006 0.00008 -0.00001 0.00003 0.00007 0.00005 0.00000 0.00008 0.00019 0.00009 0.00000 0.00003 -0.00006 0.00006 0.00036 -0.00009 0.00004 -0.00004 0.00003 -0.00046 0.00003 0.00020 0.00029 -0.00015 0.00010 -0.00004 0.00012 -0.00003 -0.00019 0.00007 0.00009 -0.00021 0.00021 -0.00007 0.00005 0.00001 0.00003 0.00024 0.00024 -0.00003 -0.00047 -0.00006 0.00008 0.00015 -0.00010 0.00026 -0.00002 -0.00001 -0.00030 0.00006 0.00007 0.00031 -0.00011 -0.00019 -0.00016 0.00002 -0.00015 0.00014 0.00007 0.00021 -0.00028 -0.00031 0.00019 0.00012 -0.00008 -0.00014 -0.00042 -0.00037 -0.00043 -0.00070 0.00052 0.00033 0.00049 0.00103 0.00084 0.00100 0.00211 0.00219 0.00231 0.00175 0.00182 0.00195 0.00204 0.00176 0.00197 0.00350 0.00322 0.00344 0.00084 0.00041 -0.00062 -0.00104 -0.00166 -0.00179 -0.00157 -0.00173 -0.00186 -0.00164 -0.00154 -0.00168 -0.00146 -0.00040 -0.00039 -0.00066 -0.00039 -0.00038 -0.00065 -0.00042 -0.00041 -0.00069 -0.00016 -0.00022 -0.00017 -0.00033 -0.00039 -0.00034 -0.00040 -0.00046 -0.00041 0.00014 -0.00002 0.00057 0.00042 -0.00012 -0.00006 0.00004 0.00010 2.40612 2.79707 2.80865 2.80545 2.78390 2.62452 1.92911 2.93261 2.10887 2.08530 2.91237 2.08887 2.11587 2.91268 2.09239 2.11774 2.08519 2.08846 2.08824 2.08639 2.09066 2.08792 2.08627 2.09061 2.83389 2.56403 2.07809 2.06916 2.07196 1.98633 1.97670 1.99691 2.11948 2.08350 2.07988 1.93511 1.95552 1.91748 1.91328 1.87225 1.86715 1.96303 1.88280 1.94364 1.89801 1.91465 1.85787 1.97709 1.87535 1.94738 1.89157 1.91340 1.85368 1.96597 1.89880 1.89765 1.88147 1.92811 1.89020 1.95123 1.92221 1.92845 1.88039 1.88200 1.89790 1.95329 1.92098 1.92855 1.88264 1.87673 1.90001 2.12818 2.15477 2.00022 2.11521 2.06107 2.10691 2.13033 2.08503 2.06782 -2.35167 1.78770 -0.28519 1.61109 -0.53272 -2.60562 1.26563 -2.92444 -0.89178 -2.70682 -0.61370 1.41896 -2.68164 -0.59297 1.43224 1.28623 -2.90828 -0.88307 -1.35567 0.72932 2.78442 1.75827 -2.43992 -0.38482 -0.00256 -3.13837 -3.11656 0.03081 -3.14114 1.04703 -1.01521 -0.97308 -3.06809 1.15286 1.04836 -1.04666 -3.10889 -1.02551 1.06440 -3.12167 -3.10979 -1.01988 1.07724 1.14795 -3.04532 -0.94820 -1.09345 0.99981 3.09882 3.11037 -1.07955 1.01946 1.09422 -3.09570 -0.99669 0.00006 -3.13903 3.13577 -0.00333 -3.13892 0.00110 0.00011 3.14013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000019 0.007717 0.002165 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.210257e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 10 4 5 6 7 10 27 7 13 14 8 15 16 9 17 18 19 20 21 22 23 24 25 26 11 12 28 29 30 1.2732 1.4801 1.4863 1.4845 1.4731 1.3889 1.0209 1.5518 1.1161 1.1035 1.5411 1.1054 1.1198 1.5413 1.1072 1.1208 1.1035 1.1051 1.1051 1.1041 1.1063 1.1048 1.104 1.1063 1.4995 1.3568 1.0997 1.0949 1.0965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 4 4 5 7 7 10 2 2 2 7 7 13 2 2 2 8 8 15 2 2 2 9 9 17 3 3 3 4 4 19 5 5 5 21 21 22 6 6 6 24 24 25 1 1 3 10 10 12 11 11 29 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 5 6 6 10 27 27 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 4 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 3 11 11 12 28 28 29 30 30 113.8048 113.2362 114.4197 121.4348 119.3782 119.1663 110.9 112.0409 109.8519 109.6067 107.2802 106.9741 112.4761 107.8698 111.3643 108.759 109.6976 106.4431 113.2909 107.4371 111.5809 108.3762 109.6289 106.2061 112.628 108.7798 108.7293 107.8274 110.4763 108.2958 111.7888 110.1399 110.4771 107.7395 107.8313 108.7593 111.9121 110.0598 110.4801 107.8736 107.5391 108.872 121.9345 123.4678 114.5967 121.1886 118.0783 120.7329 122.0768 119.4527 118.4705 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 10 10 10 27 27 27 7 7 27 27 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 1 1 3 3 10 10 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 7 13 14 7 13 14 8 15 16 8 15 16 9 17 18 9 17 18 4 19 20 4 19 20 1 11 1 11 3 19 20 3 19 20 3 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 12 28 12 28 29 30 29 -134.7362 102.436 -16.3166 92.3298 -30.498 -149.2505 72.4854 -167.5771 -51.1233 -155.1481 -35.2106 81.2432 -153.7679 -34.1003 81.9288 73.5955 -166.7369 -50.7078 -77.7908 41.686 159.4224 100.5413 -139.9819 -22.2455 -0.1951 -179.8392 -178.5307 1.8253 -179.8793 60.0927 -58.077 -55.654 -175.682 66.1483 60.1549 -59.8731 -178.0427 -58.7348 61.0079 -178.8205 -178.1558 -58.4132 61.7585 65.7969 -174.4604 -54.2888 -62.6407 57.2973 177.5595 178.2303 -61.8317 58.4304 62.7175 -177.3445 -57.0824 -0.0043 -179.8525 179.6335 -0.2146 -179.8399 0.0666 0.0042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.10909999999996 AuxInfo=1/0/N:12,8,9,11,5,6,7,4,10,3,2,1/E:(2,3)(5,6)/CRV:1.3,4.3,9.3,12.1/rA:30O1NNCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3s4;s5;s6;s1s3;s10;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.590918 0.000000 2.321798 3.732959 0.000000 3.526710 1.462410 2.447703 0.000000 5.546299 1.462409 4.849738 2.402555 0.000000 5.515350 1.462470 4.197826 2.402696 2.402670 0.000000 2.880148 2.450522 1.458867 1.525756 3.754964 2.856242 0.000000 5.228235 2.460224 5.093015 2.856836 1.519225 3.759012 4.252409 0.000000 6.728110 2.460230 5.640823 3.758482 2.882132 1.519195 4.234096 4.278395 0.000000 1.226843 4.560820 1.377034 3.282289 5.571518 5.289414 2.479012 5.464594 6.655981 0.000000 2.383550 5.883044 2.366643 4.505078 6.810008 6.533558 3.757303 6.654853 7.966678 1.487330 0.000000 2.826412 6.930843 3.610342 5.585649 7.785760 7.706500 4.909565 7.426521 9.097143 2.451608 1.336552 0.000000 4.176533 2.127579 2.683355 1.098493 2.670403 2.706577 2.164338 3.220188 4.123082 3.666358 4.620432 5.772135 0.000000 3.005697 2.122615 2.633590 1.095212 2.679195 3.367271 2.114038 2.499390 4.575626 3.004621 4.223661 5.120083 1.764956 0.000000 6.377798 2.112856 5.776284 3.359667 1.094843 2.685902 4.557097 2.098782 2.536701 6.497094 7.796952 8.758821 3.700333 3.658767 0.000000 6.095549 2.131691 5.080822 2.727559 1.097372 2.661093 4.134977 2.151635 3.237105 5.927048 7.019050 8.058393 2.532380 3.123797 1.768755 0.000000 5.241661 2.121086 3.851556 2.687524 3.364778 1.093071 2.505817 4.574783 2.077395 4.974164 6.207396 7.395674 3.109866 3.679813 3.666885 3.692725 0.000000 5.996215 2.133318 4.357036 2.678386 2.713785 1.097146 3.239645 4.118251 2.155598 5.573192 6.654701 7.893542 2.516800 3.704443 3.121005 2.507065 1.768994 0.000000 2.590607 2.709326 2.092432 2.178574 4.065596 3.218417 1.095905 4.430976 4.348243 2.622404 4.045808 5.022171 3.083671 2.480737 4.714090 4.681520 2.745710 3.883680 0.000000 3.814885 2.791541 2.018156 2.199231 4.148403 2.603442 1.092195 4.948338 3.969488 3.253041 4.337369 5.575016 2.535375 3.056356 4.849533 4.391506 1.973571 2.842117 1.780848 0.000000 4.826000 2.879647 4.675936 2.710533 2.186535 4.196029 4.129286 1.094406 4.999318 4.956622 5.989762 6.721180 2.859975 2.123607 3.029207 2.455044 4.939544 4.384511 4.462607 4.909381 0.000000 4.809072 2.655717 5.092444 3.076547 2.179137 4.043460 4.219893 1.095528 4.484125 5.275880 6.559340 7.224416 3.739688 2.556897 2.538275 3.074309 4.688551 4.637454 4.126910 5.018256 1.784355 0.000000 6.248823 3.389093 6.164230 3.910188 2.149030 4.538006 5.334423 1.096109 4.808413 6.513820 7.656976 8.379644 4.146416 3.565507 2.328343 2.541483 5.448076 4.821670 5.510888 5.986458 1.753439 1.763994 0.000000 7.402956 2.870288 6.320003 4.202523 2.722444 2.185746 4.969501 4.131962 1.094426 7.327492 8.607406 9.731326 4.406252 4.938225 2.140048 2.878249 3.013532 2.467388 5.181721 4.784347 4.906889 4.514128 4.433931 0.000000 6.605748 2.659482 5.873076 4.033466 3.126961 2.178127 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1.085016 6.579214 6.072220 9.719974 8.913198 8.303412 8.725332 6.031138 6.425402 7.592994 8.216809 9.287864 10.665718 10.165657 10.591493 4.490523 2.424086 0.000000 2.571829 7.008766 4.036367 5.763999 7.829556 7.910827 5.144222 7.324977 9.216535 2.698893 2.126957 1.084286 6.114359 5.160135 8.746428 8.226271 7.621719 8.225740 5.054683 5.930254 6.676822 6.980389 8.250055 9.854813 9.160325 9.853314 4.476059 3.083471 1.853704 0.000000 1.8891663 0.3603725 0.3239848 -9.90970 -9.90941 -9.90763 -9.90666 -9.90135 -9.87645 -9.87281 -0.95958 -0.85789 -0.84374 -0.71832 -0.69209 -0.68770 -0.64409 -0.58963 -0.56131 -0.54417 -0.52734 -0.50306 -0.46278 -0.44356 -0.43455 -0.42280 -0.40324 -0.39425 -0.38754 -0.37585 -0.36151 -0.35885 -0.33577 -0.33349 -0.32607 -0.32320 -0.31729 -0.30788 -0.30691 -0.28809 -0.28362 -0.24284 -0.21532 -0.20196 -0.16435 -0.06404 0.04482 0.05010 0.08413 0.08999 0.09341 0.11661 0.12202 0.12557 0.12580 0.13732 0.13871 0.14541 0.15213 0.16165 0.16337 0.17209 0.18139 0.18735 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0.29125 0.57704 -2.60174 0.11080 0.64190 -0.21658 0.08207 -0.07892 0.00443 -0.05609 0.02113 0.00017 -0.01425 0.00170 -0.00236 0.06615 0.05425 0.00033 0.02027 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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|29 H 1S|2S|30 H 1S|2S 1.13244 0.85926 0.97063 0.83319 1.29266 1.06331 1.05553 0.44264 0.33792 0.25090 1.15941 0.83082 0.83708 0.74822 0.90439 0.90909 1.20890 0.04002 0.03004 0.37217 1.15916 0.83112 0.82538 0.70089 0.98389 1.10736 1.02685 0.14602 0.36871 0.22593 1.17428 0.81414 0.73548 0.60374 0.82333 0.92927 0.90801 0.02889 0.13996 0.16238 1.17427 0.81421 0.73448 0.59115 0.90122 0.83761 0.92174 0.14562 0.02630 0.17994 1.17427 0.81421 0.73458 0.59197 0.89320 0.84478 0.92480 0.07051 0.09624 0.17118 1.17427 0.81418 0.73332 0.64204 0.77930 0.92814 0.95108 0.05511 0.15224 0.21871 1.17420 0.81431 0.72550 0.68519 0.91740 0.88260 0.93057 0.21512 0.15484 0.24172 1.17420 0.81431 0.72549 0.68139 0.88463 0.92363 0.92140 0.15072 0.23934 0.22851 1.17446 0.81419 0.79505 0.17231 0.89710 0.78602 0.84682 0.09490 0.11280 0.07189 1.17442 0.81408 0.76497 0.46020 0.90977 0.82922 0.88109 0.05749 0.20518 0.15363 1.17446 0.81421 0.76430 0.58076 0.92840 0.79021 0.89317 0.14110 0.20383 0.21244 0.52012 0.31468 0.51918 0.21319 0.52276 0.24696 0.52108 0.30103 0.52488 0.25762 0.52062 0.30193 0.51006 0.22354 0.52414 0.25189 0.51787 0.25869 0.51086 0.24750 0.51468 0.26790 0.51781 0.25907 0.51126 0.25015 0.51478 0.27035 0.50055 0.20211 0.52216 0.26751 0.51833 0.26435 0.51112 0.23166 -0.8736 -2.0478 3.9203 4.5084 -68.7940 -72.2933 -77.0853 -2.4785 6.0404 -1.1271 3.9302 0.4309 -4.3611 -2.4785 6.0404 -1.1271 61.2182 -6.8431 0.7293 3.3276 3.9962 19.3879 10.3865 -7.2572 -0.2563 -5.5715 -3481.5032 -696.6046 -230.1961 19.7279 46.4222 -4.4141 -5.4864 7.6063 -5.4450 -741.8403 -675.9989 -152.9582 -19.7709 1.9592 -14.6872 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 0 152.10909999999996 AuxInfo=1/0/N:12,8,9,11,5,6,7,4,10,3,2,1/E:(2,3)(5,6)/CRV:1.3,4.3,9.3,12.1/rA:30O1NNCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3s4;s5;s6;s1s3;s10;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.438125 0.000000 2.328326 3.811229 0.000000 3.316196 1.480143 2.517354 0.000000 4.885778 1.486266 4.879202 2.485086 0.000000 5.701218 1.484483 4.581910 2.475529 2.497390 0.000000 2.836164 2.497517 1.473105 1.551779 3.696157 3.314243 0.000000 4.392744 2.517018 5.047195 3.137715 1.541126 3.818346 3.976980 0.000000 6.794806 2.527620 5.760751 3.805209 3.176302 1.541345 4.368968 4.305264 0.000000 1.273250 4.572544 1.388922 3.247661 5.328775 5.600326 2.496651 5.164154 6.789903 0.000000 2.444500 5.964434 2.431355 4.562115 6.734420 6.877468 3.821276 6.603195 8.129298 1.499533 0.000000 2.905977 6.971374 3.688287 5.598199 7.549960 8.008704 4.975595 7.219258 9.258443 2.489304 1.356778 0.000000 3.934005 2.162489 2.748911 1.116093 3.125634 2.583121 2.194543 4.046123 4.093252 3.592429 4.660036 5.756243 0.000000 2.724673 2.125520 2.741832 1.103491 2.498638 3.365662 2.154766 2.754384 4.637158 2.973118 4.289366 5.118080 1.783945 0.000000 5.937987 2.106913 5.817896 3.404953 1.105370 2.561186 4.530465 2.166235 2.729430 6.365348 7.785163 8.633071 3.947905 3.578860 0.000000 5.074524 2.162272 5.127529 2.712336 1.119762 2.962247 4.163500 2.189120 3.886669 5.481535 6.771144 7.524311 3.038205 2.510479 1.782255 0.000000 5.628288 2.101133 4.097976 2.519408 3.411548 1.107241 2.969733 4.606365 2.162818 5.290854 6.449253 7.676118 2.406480 3.581995 3.632482 3.819921 0.000000 6.252752 2.164195 5.177184 2.948170 2.727128 1.120774 4.076720 4.232428 2.189178 6.135539 7.328492 8.426806 2.719890 3.687255 2.707778 2.784864 1.781799 0.000000 2.605176 2.722493 2.105776 2.161972 3.687286 3.776838 1.103467 3.568889 4.567046 2.676374 4.106452 5.092402 3.088334 2.453461 4.492010 4.340029 3.640663 4.653065 0.000000 3.869065 2.748272 2.106370 2.197526 4.158319 3.086833 1.105119 4.649145 3.967292 3.366962 4.517662 5.765885 2.578059 3.081887 4.799753 4.713992 2.460383 3.951873 1.790130 0.000000 3.383166 2.797170 4.372526 2.862361 2.204654 4.252376 3.549113 1.105054 4.990245 4.263383 5.659509 6.182834 3.803253 2.183294 3.101042 2.588496 4.849126 4.688227 3.107696 4.418553 0.000000 4.678337 2.788911 5.255973 3.578512 2.183045 3.991702 4.067249 1.104051 4.155377 5.447234 6.929338 7.580324 4.593825 3.408101 2.493378 3.105661 4.729673 4.624138 3.441425 4.598154 1.784248 0.000000 5.156989 3.469587 6.039822 4.104264 2.189027 4.644246 5.045908 1.106293 5.033471 6.031363 7.415288 7.906347 4.909472 3.594159 2.521491 2.495125 5.529020 4.884655 4.642150 5.742368 1.787102 1.796776 0.000000 7.173940 2.842530 6.450751 4.281229 2.941605 2.206233 5.031414 3.998486 1.104849 7.341317 8.738482 9.782694 4.658398 4.920906 2.154702 3.652629 3.100077 2.569571 5.093749 4.809412 4.868280 3.851303 4.524771 0.000000 6.602064 2.773385 5.581367 3.961852 3.574051 2.182185 4.150933 4.386122 1.104012 6.611762 7.971882 9.100926 4.440597 4.807266 3.246602 4.471983 2.509884 3.106600 4.164623 3.652029 5.006893 3.983736 5.211018 1.785573 0.000000 7.706247 3.476171 6.447628 4.612964 4.158887 2.189230 5.135950 5.378276 1.106256 7.578413 8.840915 10.029429 4.693334 5.518799 3.655501 4.726128 2.494948 2.512351 5.458513 4.577192 6.055579 5.256940 6.066100 1.783580 1.797979 0.000000 3.231285 4.423745 1.020857 3.149428 5.610351 4.924436 2.165101 5.948512 6.120681 2.086446 2.554813 3.909345 3.066384 3.536062 6.496438 5.804331 4.243101 5.456308 2.954863 2.363552 5.330927 6.160961 6.949666 6.921237 5.968600 6.663628 0.000000 3.394864 6.317020 2.611685 4.897900 7.247363 7.026991 4.084766 7.305690 8.295055 2.238343 1.099675 2.138944 4.804044 4.831055 8.257835 7.274067 6.445053 7.449570 4.564008 4.557134 6.439593 7.618581 8.174588 9.008913 8.152174 8.893802 2.283545 0.000000 4.000778 7.986296 4.579547 6.580395 8.592017 8.960796 5.944227 8.298932 10.239123 3.500966 2.148858 1.094937 6.637811 6.132478 9.677373 8.520150 8.567077 9.341909 6.119893 6.661016 7.260830 8.674323 8.970236 10.798878 10.091103 10.967792 4.621625 2.500286 0.000000 2.590895 6.919671 4.055691 5.642661 7.310575 8.100363 5.134626 6.782228 9.299721 2.692515 2.122747 1.096464 5.953949 4.997112 8.397007 7.293064 7.908385 8.530755 5.065381 6.044682 5.700226 7.145701 7.370651 9.714757 9.132945 10.153816 4.511115 3.106637 1.883016 0.000000 1.8489005 0.3632147 0.3190128 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= 154 154 154 154 154 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 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= 5886 NPrTT= 29226 LenC2= 5420 LenP2D= 18034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.52D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -537.396897232094 -537.496772178663 -0.099874946569 -537.557459448762 -0.060687270099 -537.152278230140 0.405181218622 -537.685590188909 -0.533311958769 -537.716691611929 -0.031101423020 -537.719185310508 -0.002493698579 -537.719277999971 -0.000092689463 -537.719293421790 -0.000015421819 -537.719296291638 -0.000002869848 -537.719232614203 0.000063677435 -537.719232784494 -0.000000170291 -537.719232780885 0.000000003609 -537.719232809391 -0.000000028506 -537.719232811110 -0.000000001718 -537.719232811341 -0.000000000231 -537.719232811376 -0.000000000035 -537.719232811375 0.000000000001 -537.719232811 18 5.358467597139e+02 -2.688820013346e+03 8.970996086688e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 402653184 MDV= 327571314 LenX= 327571314 LenY= 327546537 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.43710865e-01 -8.05684484e-01 1.54238143e+00 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 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015308139 0.027257597 -0.050601542 0.002047633 -0.000341691 -0.001319798 -0.005747236 -0.000124757 -0.006076949 0.005022251 -0.003728376 -0.013617243 -0.001553715 0.013643282 -0.014344808 -0.010497351 -0.007191369 -0.017097655 0.011456630 -0.006972111 0.008370962 -0.001040663 0.012744694 0.004161063 -0.012754816 -0.005709003 0.002863981 0.018168586 -0.025210074 0.049984503 -0.005350435 -0.001430137 -0.000555476 0.018931291 0.005405352 0.001393759 0.000756019 -0.002085271 0.015647518 -0.000491489 0.004293667 -0.002677116 -0.004985335 -0.006023300 -0.002055734 -0.002918525 -0.001843523 0.015212014 0.009205783 -0.001723805 -0.000752513 -0.000226538 -0.002366991 0.015613775 -0.001565409 0.002649297 -0.004370733 -0.009219585 -0.005614513 -0.001311006 0.006021085 0.002134436 0.001834490 0.002197689 -0.002272061 -0.004875716 -0.004402265 0.005439233 0.001193287 -0.005197838 0.004007492 0.000979747 0.002198306 0.003035000 -0.004588846 -0.002680084 -0.006520689 0.000494062 0.003796940 -0.000055057 0.002399471 -0.000425921 -0.005439330 0.008135652 0.007894917 0.000867227 0.002638304 -0.003331785 0.003174783 -0.006677454 0.050601542 0.010946356 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -537.736572615443 -537.736602411680 -0.000029796237 -537.736601446771 0.000000964908 -537.736632285802 -0.000030839031 -537.736632361505 -0.000000075702 -537.736632400204 -0.000000038699 -537.736632499342 -0.000000099138 -537.736632518687 -0.000000019345 -537.736632519683 -0.000000000997 -537.736632519772 -0.000000000088 -537.736632519780 -0.000000000008 -537.736632520 11 5.349720260085e+02 -2.669932649747e+03 8.883513661031e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 402653184 MDV= 327571314 LenX= 327571314 LenY= 327546537 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= 12246 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 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 -18.724493 -14.026901 -13.979513 -9.996092 -9.926746 -9.918345 -9.917109 -9.912366 -9.910812 -9.909961 -9.879901 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0.913709 0.927577 0.958154 0.973429 0.979863 0.996248 1.043131 1.061769 1.070315 1.097522 1.101392 1.104344 1.109100 1.133562 1.146799 1.175919 1.189427 1.207411 1.258968 1.283533 1.328473 1.354502 1.365591 1.498640 1.529161 1.711914 22.329809 22.502324 22.520556 22.541765 22.562368 22.631834 22.651519 22.654547 22.674529 31.494906 31.546571 41.573197 29.117827 22.045719 22.049668 15.958451 15.958367 15.955469 15.959409 15.958118 15.959424 15.956563 15.957124 15.957037 2.431325 2.044532 1.808333 1.591473 1.437098 1.459068 1.514390 1.557143 1.381208 1.532812 1.473515 1.342687 1.214768 1.264053 1.073103 1.188858 1.035070 1.245338 1.135165 1.246201 1.374256 1.672878 1.198861 1.187984 1.248797 1.655625 1.202859 1.180330 1.142640 1.286495 1.189385 1.297779 1.996654 2.337674 1.704480 1.594061 1.919912 1.263903 1.186786 1.049866 1.048237 1.080889 1.427378 1.471769 1.175785 1.138492 1.318498 1.488511 1.146623 1.268607 1.043400 1.248031 1.004157 1.172258 1.200233 1.225907 1.228387 1.192197 1.306280 1.193639 1.077483 1.186213 1.493907 1.275268 1.525851 1.381806 1.479018 1.204715 1.395339 1.787265 1.506564 1.623269 1.560227 2.072358 1.552730 1.771567 1.767379 1.774676 1.934695 2.202272 2.254447 2.380635 2.081094 2.165752 1.762984 1.817557 2.643379 2.178469 2.298861 2.028466 2.160817 1.846979 2.861274 2.195094 2.188474 2.362305 2.448882 2.375331 2.572263 2.826136 2.633275 2.785222 2.535999 2.756048 3.006174 2.955477 2.827333 2.848365 2.834791 2.916373 2.970595 2.944184 2.679897 2.620654 2.584122 2.546540 2.599528 2.662311 2.610189 2.603315 2.549259 2.653104 2.575583 2.636654 2.779690 2.996702 2.790791 2.959402 2.859423 3.774438 3.591718 5.169939 57.407555 57.402444 57.390111 57.409798 57.410713 57.381293 57.382921 57.382256 57.395988 80.073065 80.072209 105.844609 5.349720260085D+02 PT1968.400S 2017-06-12T14:47:30.000+02:00 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 O N N C C C C C C C C C H H H H H H H H H H H H H H 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137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 -18.72449 -14.02690 -13.97951 -9.99609 -9.92675 -9.91835 -9.91711 -9.91237 -9.91081 -9.90996 -9.87990 -9.86979 -0.93709 -0.84188 -0.82573 -0.71411 -0.68222 -0.67761 -0.63593 -0.58465 -0.55394 -0.54156 -0.52191 -0.49952 -0.46012 -0.43620 -0.42771 -0.41149 -0.39515 -0.38224 -0.37652 -0.36884 -0.36036 -0.35477 -0.33721 -0.33014 -0.32474 -0.32122 -0.31022 -0.30448 -0.29905 -0.28596 -0.28206 -0.24237 -0.21444 -0.19897 -0.15310 -0.07314 0.03778 0.04738 0.08384 0.09263 0.09747 0.10663 0.11277 0.11831 0.12311 0.13042 0.13575 0.14393 0.15060 0.15542 0.16728 0.17710 0.17868 0.18197 0.18443 0.19296 0.19774 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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|29 H 1S|2S|30 H 1S|2S 1.13251 0.85920 0.97191 0.85684 1.27328 1.05704 1.04732 0.44325 0.26292 0.37886 1.15935 0.83098 0.82460 0.74937 0.89168 0.89953 1.22909 0.04993 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0.27753 0.50889 0.26504 0.50960 0.28553 0.49867 0.20986 0.51495 0.28016 0.51259 0.26705 0.50546 0.24388 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 O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.283145 -0.101836 -0.369565 -0.354882 -0.329830 -0.325451 -0.397683 -0.674450 -0.672649 0.258851 -0.229307 -0.489120 0.192861 0.254949 0.200707 0.188833 0.199792 0.188192 0.261464 0.214331 0.236990 0.221747 0.200709 0.210172 0.226064 0.204872 0.291474 0.204894 0.220358 0.250662 0.00000 -2.32969026e-02 -1.35594421e+00 7.60020764e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0592 -3.4465 1.9318 3.9514 -65.7213 -71.8274 -77.4181 -6.0877 2.6391 -0.2128 5.9343 -0.1718 -5.7625 -6.0877 2.6391 -0.2128 79.4694 -25.0405 -26.2532 12.4342 -8.8797 12.5515 7.4935 -5.4762 -2.7053 -1.3384 -3434.9382 -728.0120 -221.7925 -72.3464 26.3484 -100.4417 20.6438 -51.7524 21.5403 -720.6879 -700.8679 -166.8576 -4.7887 -7.7019 -32.8557 0 -537.7366325 7.529E-9 2.907E-5 4.4120201,-0.127707,-4.2843132,-4.5260495,1.9621026,-0.1581768 C01 [X(C9H18N2O1)] -0.0232969 -1.3559442 0.7600208 @ 0.000008472 -0.000011589 0.000021807 0.000040335 0.000022691 -0.000049024 0.000056338 0.000045852 0.000026473 0.000001815 0.000013764 0.000091623 -0.000017620 -0.000017212 0.000070313 -0.000045195 -0.000048484 0.000057797 0.000004592 -0.000001855 -0.000062057 0.000006071 -0.000025360 0.000022023 0.000062247 0.000000660 0.000017519 -0.000082044 -0.000021605 -0.000053124 0.000004574 -0.000033742 0.000013663 0.000014910 0.000074792 -0.000011438 -0.000018162 0.000037658 -0.000044678 0.000024105 -0.000003540 -0.000002657 0.000004014 0.000018016 -0.000009984 0.000003543 -0.000019566 -0.000036787 -0.000005035 -0.000009725 0.000014935 0.000013870 0.000005418 -0.000044874 -0.000016873 -0.000006329 0.000025662 -0.000014652 -0.000020687 0.000010387 -0.000007103 0.000015847 -0.000008269 -0.000009469 0.000001346 -0.000000990 -0.000009704 0.000018966 -0.000025764 -0.000025138 -0.000017913 0.000004743 -0.000008716 -0.000006443 0.000007664 -0.000022332 -0.000018803 -0.000012370 -0.000001863 0.000006413 -0.000022762 0.000028515 0.000017220 0.000001329 0.000003208 -0.000010567 -0.000000336 0.000007296 -0.000005222 -0.000000826 152.10909999999996 AuxInfo=1/0/N:12,8,9,11,5,6,7,4,10,3,2,1/E:(2,3)(5,6)/CRV:1.3,4.3,9.3,12.1/rA:30O1NNCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3s4;s5;s6;s1s3;s10;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000082750 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.10909999999996 0 1 AuxInfo=1/0/N:12,8,9,11,5,6,7,4,10,3,2,1/E:(2,3)(5,6)/CRV:1.3,4.3,9.3,12.1/rA:30O1NNCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3s4;s5;s6;s1s3;s10;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13255.inp" -scrdir="/scratch/" chk=000082750-Freq.chk nprocshared=4 mem=7GB #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 000082750 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 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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| 0.000307 0.000066 0.091692 0.031537 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.517730e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 708.8725961900 156 360 156 47 47 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 0 152.10909999999996 AuxInfo=1/0/N:12,8,9,11,5,6,7,4,10,3,2,1/E:(2,3)(5,6)/CRV:1.3,4.3,9.3,12.1/rA:30O1NNCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3s4;s5;s6;s1s3;s10;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.438125 0.000000 2.328326 3.811229 0.000000 3.316196 1.480144 2.517354 0.000000 4.885779 1.486266 4.879202 2.485087 0.000000 5.701218 1.484484 4.581910 2.475529 2.497390 0.000000 2.836164 2.497517 1.473105 1.551779 3.696157 3.314243 0.000000 4.392744 2.517018 5.047195 3.137715 1.541126 3.818347 3.976981 0.000000 6.794806 2.527620 5.760751 3.805210 3.176302 1.541345 4.368968 4.305264 0.000000 1.273250 4.572544 1.388921 3.247661 5.328776 5.600326 2.496651 5.164155 6.789903 0.000000 2.444500 5.964434 2.431355 4.562115 6.734420 6.877469 3.821276 6.603195 8.129299 1.499533 0.000000 2.905977 6.971374 3.688287 5.598199 7.549960 8.008704 4.975595 7.219258 9.258443 2.489304 1.356778 0.000000 3.934005 2.162489 2.748911 1.116092 3.125635 2.583121 2.194543 4.046123 4.093252 3.592429 4.660036 5.756243 0.000000 2.724673 2.125520 2.741833 1.103491 2.498638 3.365662 2.154766 2.754383 4.637158 2.973119 4.289366 5.118080 1.783945 0.000000 5.937987 2.106913 5.817897 3.404954 1.105370 2.561187 4.530465 2.166235 2.729430 6.365349 7.785163 8.633071 3.947906 3.578860 0.000000 5.074524 2.162272 5.127530 2.712336 1.119761 2.962247 4.163500 2.189120 3.886669 5.481536 6.771144 7.524311 3.038206 2.510479 1.782255 0.000000 5.628288 2.101133 4.097976 2.519407 3.411548 1.107241 2.969733 4.606365 2.162818 5.290854 6.449253 7.676118 2.406480 3.581995 3.632482 3.819920 0.000000 6.252752 2.164196 5.177185 2.948171 2.727128 1.120774 4.076720 4.232428 2.189179 6.135540 7.328492 8.426807 2.719891 3.687255 2.707778 2.784864 1.781800 0.000000 2.605175 2.722493 2.105776 2.161972 3.687287 3.776838 1.103468 3.568889 4.567046 2.676375 4.106452 5.092402 3.088335 2.453461 4.492011 4.340030 3.640663 4.653066 0.000000 3.869065 2.748271 2.106370 2.197526 4.158319 3.086833 1.105119 4.649145 3.967292 3.366962 4.517662 5.765885 2.578059 3.081888 4.799753 4.713992 2.460383 3.951873 1.790130 0.000000 3.383166 2.797170 4.372526 2.862362 2.204654 4.252376 3.549113 1.105055 4.990245 4.263384 5.659508 6.182834 3.803253 2.183293 3.101042 2.588496 4.849126 4.688227 3.107696 4.418553 0.000000 4.678337 2.788911 5.255973 3.578513 2.183046 3.991702 4.067250 1.104052 4.155377 5.447235 6.929339 7.580324 4.593826 3.408101 2.493378 3.105661 4.729673 4.624139 3.441425 4.598154 1.784249 0.000000 5.156990 3.469588 6.039823 4.104265 2.189027 4.644247 5.045908 1.106293 5.033472 6.031363 7.415288 7.906347 4.909473 3.594159 2.521492 2.495126 5.529020 4.884655 4.642150 5.742368 1.787103 1.796776 0.000000 7.173940 2.842530 6.450751 4.281229 2.941605 2.206232 5.031414 3.998486 1.104848 7.341317 8.738482 9.782693 4.658398 4.920906 2.154702 3.652628 3.100077 2.569571 5.093749 4.809411 4.868280 3.851302 4.524772 0.000000 6.602064 2.773385 5.581367 3.961852 3.574051 2.182184 4.150933 4.386122 1.104012 6.611763 7.971882 9.100925 4.440597 4.807266 3.246603 4.471983 2.509884 3.106600 4.164623 3.652029 5.006893 3.983736 5.211018 1.785573 0.000000 7.706246 3.476171 6.447628 4.612964 4.158887 2.189229 5.135950 5.378275 1.106256 7.578413 8.840915 10.029429 4.693334 5.518799 3.655500 4.726128 2.494948 2.512351 5.458513 4.577192 6.055578 5.256939 6.066100 1.783580 1.797978 0.000000 3.231286 4.423745 1.020858 3.149428 5.610352 4.924436 2.165102 5.948513 6.120681 2.086447 2.554813 3.909346 3.066384 3.536063 6.496438 5.804331 4.243100 5.456309 2.954863 2.363552 5.330927 6.160962 6.949666 6.921237 5.968600 6.663627 0.000000 3.394864 6.317020 2.611684 4.897899 7.247363 7.026991 4.084766 7.305690 8.295055 2.238343 1.099676 2.138945 4.804043 4.831055 8.257834 7.274067 6.445052 7.449570 4.564007 4.557133 6.439592 7.618581 8.174588 9.008913 8.152174 8.893801 2.283544 0.000000 4.000777 7.986295 4.579547 6.580395 8.592017 8.960796 5.944227 8.298931 10.239123 3.500966 2.148857 1.094937 6.637810 6.132477 9.677372 8.520150 8.567077 9.341909 6.119892 6.661016 7.260829 8.674323 8.970236 10.798878 10.091103 10.967791 4.621625 2.500286 0.000000 2.590895 6.919670 4.055690 5.642660 7.310575 8.100363 5.134626 6.782228 9.299720 2.692514 2.122747 1.096464 5.953949 4.997111 8.397007 7.293063 7.908384 8.530755 5.065380 6.044681 5.700225 7.145701 7.370651 9.714756 9.132945 10.153815 4.511115 3.106638 1.883016 0.000000 C9H18N2O 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 0 152.10909999999996 AuxInfo=1/0/N:12,8,9,11,5,6,7,4,10,3,2,1/E:(2,3)(5,6)/CRV:1.3,4.3,9.3,12.1/rA:30O1NNCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3s4;s5;s6;s1s3;s10;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8489004 0.3632147 0.3190128 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= 5886 NPrTT= 29226 LenC2= 5420 LenP2D= 18034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.52D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -537.425259210470 -537.511913475585 -0.086654265115 -537.546447972680 -0.034534497095 -537.237961401784 0.308486570897 -537.715647332831 -0.477685931048 -537.732597342231 -0.016950009400 -537.736382624714 -0.003785282483 -537.736581454520 -0.000198829805 -537.736600429869 -0.000018975349 -537.736604314257 -0.000003884388 -537.736571253668 0.000033060589 -537.736571286233 -0.000000032565 -537.736571326888 -0.000000040654 -537.736571404267 -0.000000077379 -537.736571415700 -0.000000011433 -537.736571416014 -0.000000000314 -537.736571416045 -0.000000000031 -537.736571416051 -0.000000000006 -537.736571416 18 5.349722582936e+02 -2.669933087033e+03 8.883516611328e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017003. IVT= 93754 IEndB= 93754 NGot= 939524096 MDV= 864441962 LenX= 864441962 LenY= 864417185 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= 12246 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76932020. 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= 12246 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= 5.51D-15 1.08D-09 XBig12= 2.06D+02 8.96D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.51D-15 1.08D-09 XBig12= 7.81D+01 2.94D+00. 90 vectors produced by pass 2 Test12= 5.51D-15 1.08D-09 XBig12= 1.01D-01 3.73D-02. 90 vectors produced by pass 3 Test12= 5.51D-15 1.08D-09 XBig12= 6.02D-05 7.30D-04. 39 vectors produced by pass 4 Test12= 5.51D-15 1.08D-09 XBig12= 3.34D-09 9.84D-06. 3 vectors produced by pass 5 Test12= 5.51D-15 1.08D-09 XBig12= 1.51D-13 4.46D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 402 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.420 11.685 116.770 6.318 -2.121 81.368 229.583 31.127 216.612 11.844 -7.069 130.377 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1176.400S 2017-06-12T17:12:28.000+02:00 -18.72449 -14.02689 -13.97951 -9.99609 -9.92674 -9.91833 -9.91710 -9.91237 -9.91081 -9.90995 -9.87989 -9.86979 -0.93709 -0.84187 -0.82573 -0.71410 -0.68221 -0.67761 -0.63593 -0.58464 -0.55394 -0.54156 -0.52191 -0.49952 -0.46011 -0.43620 -0.42770 -0.41149 -0.39514 -0.38224 -0.37652 -0.36883 -0.36035 -0.35477 -0.33720 -0.33014 -0.32474 -0.32122 -0.31021 -0.30448 -0.29905 -0.28596 -0.28206 -0.24236 -0.21444 -0.19896 -0.15309 -0.07313 0.03779 0.04739 0.08385 0.09263 0.09747 0.10663 0.11278 0.11832 0.12311 0.13043 0.13576 0.14395 0.15060 0.15543 0.16729 0.17711 0.17868 0.18198 0.18444 0.19297 0.19774 0.19959 0.21079 0.21397 0.21551 0.22709 0.23125 0.25167 0.25946 0.27408 0.27989 0.28523 0.28660 0.30209 0.30976 0.31902 0.33144 0.34452 0.35207 0.35952 0.36331 0.36737 0.38460 0.39343 0.41041 0.42179 0.42788 0.43541 0.45962 0.46340 0.46745 0.47844 0.49510 0.50259 0.51453 0.52780 0.58446 0.60169 0.62245 0.70121 0.75827 0.76377 0.77142 0.81149 0.82132 0.85555 0.86590 0.87137 0.88674 0.90744 0.91370 0.92758 0.95817 0.97345 0.97988 0.99625 1.04313 1.06178 1.07031 1.09752 1.10140 1.10434 1.10910 1.13357 1.14681 1.17593 1.18944 1.20741 1.25897 1.28354 1.32848 1.35451 1.36558 1.49865 1.52919 1.71190 22.32982 22.50233 22.52056 22.54177 22.56237 22.63184 22.65153 22.65454 22.67454 31.49492 31.54658 41.57321 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 O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.283174 -0.101941 -0.369610 -0.355082 -0.329702 -0.325453 -0.397398 -0.674531 -0.672458 0.258862 -0.229236 -0.489135 0.192847 0.255004 0.200666 0.188836 0.199800 0.188224 0.261389 0.214300 0.237020 0.221771 0.200719 0.210111 0.226018 0.204827 0.291468 0.204854 0.220362 0.250644 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N C C C C C C C C C -0.283174 -0.101941 -0.078142 0.092769 0.059800 0.062571 0.078290 -0.015021 -0.031502 0.258862 -0.024382 -0.018129 0.00000 -8.18054563e-02 -1.42289320e+00 6.20426558e-01 1.61419570e+02 1.16851613e+01 1.16769945e+02 6.31830172e+00 -2.12101921e+00 8.13684926e+01 -21.4425 -8.6700 -6.8284 0.0003 0.0005 0.0006 14.3329 30.5474 47.1229 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 7.1338 30.4865 46.9976 63.9773 71.9662 90.8441 130.3775 158.8788 209.2650 218.4830 244.1523 277.3314 291.5694 306.8971 342.3212 389.7463 444.7913 467.6689 487.6049 536.7915 554.1726 638.6163 747.8280 767.0370 784.5195 794.2009 799.8130 861.4508 918.2463 979.4968 986.8013 991.3829 1023.3655 1046.7080 1059.5928 1072.5199 1075.8110 1077.9495 1085.9000 1122.7499 1176.2899 1209.6435 1210.2369 1255.1254 1283.5870 1289.6154 1296.1931 1307.1460 1325.0710 1358.2945 1364.7195 1375.1208 1385.6997 1391.6911 1402.7475 1440.3901 1460.9688 1463.5891 1470.3152 1479.2865 1480.7231 1486.6037 1488.2380 1492.8241 1593.5897 1648.7577 2845.3082 2857.8628 2896.5761 2981.7535 2983.2793 3010.0768 3015.9719 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