Gaussian 09 GINC-KIMIK2070 CBGUSER 000085231 EM64L-G09RevD.01 14-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 202.1445999999999 1 1 AuxInfo=1/0/N:15,13,14,11,9,10,12,7,4,6,5,8,16,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:28OO1NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s6;s5;s5;s7;s8s11;s9;s10;s13s14;s1s2s8;s4;s4;s6;s7;s9;s10;s11;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11806.inp" -scrdir="/scratch/" chk=000085231.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 000085231 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 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 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 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 28 16 4 6 7 5 17 18 9 10 8 19 11 20 12 16 13 21 14 22 12 23 24 15 25 15 26 27 1.3617 0.981 1.2362 1.4601 1.34 1.34 1.5042 1.0975 1.0974 1.3886 1.3885 1.3877 1.0827 1.3875 1.0834 1.3916 1.4529 1.3949 1.0863 1.3949 1.0863 1.3916 1.0848 1.0867 1.3948 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 4 4 6 3 3 3 5 5 17 4 4 9 3 3 8 3 3 11 6 6 12 5 5 13 5 5 14 7 7 12 8 8 11 9 9 15 10 10 15 13 13 14 1 1 2 1 3 3 3 4 4 4 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 28 6 7 7 5 17 18 17 18 18 9 10 10 8 19 19 11 20 20 12 16 16 13 21 21 14 22 22 12 23 23 11 24 24 15 25 25 15 26 26 14 27 27 2 8 8 111.8323 118.8438 118.7964 122.3598 111.218 108.7832 108.6686 111.2236 111.1675 105.5802 119.5501 119.5495 120.9004 120.0796 116.0277 123.8925 120.0804 117.8247 122.0947 118.7893 120.5171 120.6936 119.5545 121.1438 119.3015 119.5536 121.1485 119.2977 118.797 120.5911 120.6118 119.8939 121.12 118.9861 119.9936 120.0075 119.9989 119.9942 120.0071 119.9987 120.0037 120.0031 119.9932 121.9884 112.5394 125.4722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D65 D66 28 28 6 6 6 7 7 7 4 4 7 7 4 4 6 6 3 3 17 17 18 18 4 4 10 10 4 4 9 9 3 3 19 19 3 3 20 20 6 6 16 16 6 6 12 12 5 5 21 21 5 5 22 22 7 7 23 23 9 9 25 25 10 10 26 26 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 4 4 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 5 5 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 2 8 5 17 18 5 17 18 8 19 8 19 11 20 11 20 9 10 9 10 9 10 13 21 13 21 14 22 14 22 12 16 12 16 12 23 12 23 11 24 11 24 1 2 1 2 15 25 15 25 15 26 15 26 8 24 8 24 14 27 14 27 13 27 13 27 -0.0128 -179.9613 90.0303 -32.8043 -147.2834 -90.0066 147.1588 32.6797 179.9525 0.1023 -0.0092 -179.8594 -179.9631 -0.107 -0.0014 179.8547 90.0005 -89.9841 -148.5797 31.4357 -31.2343 148.781 -179.9777 0.1649 0.0067 -179.8507 179.9815 -0.1697 -0.0029 179.8458 0.0126 -179.9977 179.8504 -0.1599 0.0082 179.9764 -179.8416 0.1266 -0.0057 -179.9976 -179.9954 0.0127 -0.047 -179.9935 179.9425 -0.004 -0.0056 -179.9722 179.8544 -0.1122 -0.002 179.9681 -179.8536 0.1165 -0.0044 179.9876 -179.9727 0.0193 0.0008 -179.9839 179.9674 -0.0173 0.003 179.9878 -179.9671 0.0177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 168 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= 7260 NPrTT= 37500 LenC2= 6635 LenP2D= 22341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 9.48D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00365 0.01363 0.01562 0.01709 0.01970 0.02056 0.02157 0.02162 0.02165 0.02174 0.02175 0.02195 0.02212 0.02221 0.02234 0.02258 0.02277 0.02286 0.02372 0.02428 0.02461 0.05240 0.05380 0.05867 0.08703 0.13510 0.15108 0.15837 0.15918 0.15999 0.16001 0.16006 0.16010 0.16034 0.16089 0.16407 0.19887 0.21888 0.22017 0.22102 0.22388 0.23046 0.23649 0.24288 0.24781 0.24859 0.25421 0.26413 0.27205 0.33256 0.34115 0.34141 0.35206 0.35250 0.35261 0.35268 0.35275 0.35400 0.35450 0.35601 0.35719 0.37587 0.42424 0.42839 0.43689 0.44473 0.46298 0.46703 0.46883 0.47301 0.47640 0.49334 0.51426 0.52821 0.54735 0.57242 0.91895 RFO step: Lambda=-7.78335109D-08. 1 2 0.00136410 0.00000073 0.00000033 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 A45 A46 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 D65 D66 2.62317 1.88094 2.35351 2.90918 2.59244 2.59707 2.85693 2.08462 2.08688 2.68071 2.68348 2.65567 2.06384 2.65258 2.06354 2.67768 2.83999 2.67091 2.07372 2.66607 2.07378 2.66721 2.06374 2.06890 2.67159 2.06819 2.67581 2.06843 2.06875 1.94546 2.07419 2.09632 2.11214 1.97777 1.83873 1.84867 1.95374 1.94303 1.89526 2.09432 2.10158 2.08715 2.10219 2.06062 2.12038 2.10225 2.02998 2.15092 2.08496 2.11803 2.08019 2.09795 2.09664 2.08835 2.09681 2.09870 2.08756 2.08755 2.07749 2.11814 2.07726 2.07754 2.12838 2.09363 2.09295 2.09657 2.09535 2.09339 2.09435 2.09545 2.09419 2.09348 2.18468 1.93876 2.15974 -0.00120 3.14006 2.62154 0.47997 -1.52658 -0.55517 -2.69674 1.57990 3.10503 -0.03526 -0.00111 -3.14140 -3.09905 0.05078 0.00664 -3.12670 1.85154 -1.30805 -2.35514 0.76846 -0.23017 2.89343 3.12547 0.00813 0.00172 -3.11562 -3.13100 -0.00608 -0.00733 3.11759 -0.00317 3.13567 3.13707 -0.00727 -0.00777 3.13850 3.12498 -0.01193 0.00192 3.14088 -3.13698 0.00198 -0.00204 3.13923 3.13681 -0.00510 0.00554 -3.12754 3.12299 -0.01009 0.00568 3.13268 -3.11935 0.00765 0.00345 -3.13543 3.14025 0.00137 -0.00722 -3.13669 3.12584 -0.00362 0.00161 3.13108 -3.12538 0.00409 -0.00002 -0.00001 -0.00006 0.00006 -0.00009 0.00010 0.00000 -0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00005 -0.00001 -0.00004 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00003 0.00033 -0.00008 0.00010 -0.00011 -0.00004 -0.00001 0.00006 -0.00003 -0.00004 0.00001 -0.00006 0.00003 0.00000 0.00009 -0.00008 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00007 0.00000 0.00000 -0.00006 -0.00006 0.00002 0.00002 0.00015 -0.00028 -0.00022 -0.00015 0.00021 0.00028 0.00000 0.00004 -0.00004 -0.00005 0.00007 -0.00002 -0.00001 -0.00021 0.00022 0.00008 0.00000 -0.00008 0.00002 -0.00004 0.00002 0.00002 -0.00010 0.00009 0.00002 -0.00004 0.00002 -0.00005 -0.00010 0.00015 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00004 -0.00004 0.00000 0.00003 0.00011 0.00106 0.00135 0.00126 0.00045 0.00074 0.00064 -0.00084 -0.00102 -0.00022 -0.00040 0.00093 0.00110 0.00030 0.00047 -0.00045 -0.00077 -0.00081 -0.00114 -0.00041 -0.00074 -0.00021 -0.00037 0.00011 -0.00004 0.00022 0.00037 -0.00010 0.00004 -0.00013 -0.00008 0.00006 0.00010 -0.00002 0.00001 -0.00021 -0.00018 0.00039 0.00014 0.00034 0.00009 0.00018 0.00026 0.00023 0.00031 -0.00012 -0.00007 0.00003 0.00009 0.00010 0.00010 -0.00004 -0.00004 -0.00031 -0.00006 -0.00035 -0.00009 0.00012 0.00021 0.00007 0.00015 -0.00011 -0.00020 -0.00011 -0.00019 -0.00004 -0.00004 -0.00003 0.00008 -0.00012 0.00011 0.00002 0.00001 -0.00003 0.00000 -0.00002 0.00004 -0.00001 -0.00004 -0.00003 -0.00008 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00012 -0.00004 0.00005 -0.00008 -0.00007 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00002 -0.00004 -0.00005 0.00009 -0.00001 0.00001 0.00000 0.00002 -0.00004 0.00003 -0.00001 0.00009 -0.00008 0.00002 0.00002 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00004 0.00002 -0.00005 0.00003 -0.00002 -0.00003 0.00005 0.00007 -0.00009 0.00002 0.00010 -0.00001 0.00029 0.00014 0.00018 0.00005 -0.00011 -0.00007 -0.00024 -0.00011 0.00000 0.00014 0.00016 0.00004 -0.00009 -0.00021 -0.00017 -0.00005 0.00003 0.00016 -0.00008 0.00004 0.00011 0.00017 -0.00001 0.00005 -0.00013 -0.00009 0.00000 0.00004 0.00015 0.00003 0.00001 -0.00011 0.00002 -0.00001 0.00014 0.00011 -0.00022 0.00015 -0.00010 0.00027 0.00026 0.00015 0.00014 0.00003 0.00002 0.00005 -0.00005 -0.00001 0.00002 0.00001 -0.00003 -0.00003 0.00014 -0.00024 0.00017 -0.00021 -0.00001 -0.00007 -0.00004 -0.00010 -0.00001 0.00005 0.00000 0.00006 -0.00003 0.00000 -0.00007 0.00041 -0.00019 0.00021 -0.00009 -0.00003 -0.00003 0.00006 -0.00006 0.00000 0.00000 -0.00010 -0.00001 -0.00007 0.00010 -0.00009 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00006 -0.00001 -0.00001 -0.00005 -0.00005 0.00001 0.00002 0.00018 -0.00017 -0.00026 -0.00010 0.00012 0.00021 0.00001 0.00004 -0.00005 -0.00002 0.00006 -0.00004 -0.00006 -0.00026 0.00032 0.00007 0.00001 -0.00008 0.00004 -0.00008 0.00004 0.00001 -0.00001 0.00000 0.00004 -0.00002 -0.00002 -0.00005 -0.00008 0.00013 -0.00002 0.00005 -0.00003 0.00002 -0.00005 0.00003 0.00000 -0.00002 0.00003 0.00011 -0.00014 0.00003 0.00013 0.00010 0.00136 0.00149 0.00144 0.00049 0.00063 0.00058 -0.00109 -0.00113 -0.00022 -0.00026 0.00109 0.00115 0.00021 0.00026 -0.00062 -0.00082 -0.00078 -0.00099 -0.00049 -0.00070 -0.00010 -0.00019 0.00010 0.00001 0.00010 0.00028 -0.00011 0.00008 0.00003 -0.00005 0.00007 -0.00001 -0.00001 -0.00001 -0.00007 -0.00007 0.00017 0.00029 0.00025 0.00037 0.00045 0.00041 0.00037 0.00034 -0.00010 -0.00001 -0.00002 0.00007 0.00012 0.00011 -0.00006 -0.00007 -0.00018 -0.00030 -0.00018 -0.00030 0.00012 0.00014 0.00003 0.00005 -0.00012 -0.00015 -0.00011 -0.00014 2.62314 1.88094 2.35344 2.90959 2.59224 2.59728 2.85684 2.08459 2.08685 2.68077 2.68343 2.65568 2.06384 2.65247 2.06353 2.67761 2.84009 2.67083 2.07371 2.66608 2.07378 2.66722 2.06375 2.06890 2.67160 2.06819 2.67575 2.06842 2.06874 1.94541 2.07414 2.09632 2.11215 1.97795 1.83856 1.84842 1.95364 1.94315 1.89547 2.09433 2.10162 2.08710 2.10217 2.06068 2.12034 2.10220 2.02972 2.15123 2.08503 2.11804 2.08011 2.09799 2.09656 2.08839 2.09682 2.09869 2.08756 2.08759 2.07746 2.11813 2.07721 2.07746 2.12851 2.09362 2.09300 2.09654 2.09537 2.09334 2.09439 2.09545 2.09417 2.09351 2.18479 1.93863 2.15977 -0.00107 3.14016 2.62289 0.48146 -1.52514 -0.55468 -2.69611 1.58047 3.10395 -0.03639 -0.00133 3.14152 -3.09796 0.05193 0.00685 -3.12644 1.85092 -1.30887 -2.35592 0.76747 -0.23066 2.89273 3.12536 0.00793 0.00182 -3.11561 -3.13091 -0.00580 -0.00744 3.11767 -0.00315 3.13562 3.13714 -0.00728 -0.00778 3.13849 3.12491 -0.01200 0.00209 3.14117 -3.13674 0.00235 -0.00159 3.13965 3.13718 -0.00476 0.00544 -3.12755 3.12298 -0.01001 0.00580 3.13279 -3.11941 0.00757 0.00328 -3.13573 3.14007 0.00107 -0.00710 -3.13654 3.12587 -0.00357 0.00149 3.13093 -3.12549 0.00396 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000017 0.004548 0.001364 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.230909e-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 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 28 16 4 6 7 5 17 18 9 10 8 19 11 20 12 16 13 21 14 22 12 23 24 15 25 15 26 27 1.3881 0.9953 1.2454 1.5395 1.3719 1.3743 1.5118 1.1031 1.1043 1.4186 1.42 1.4053 1.0921 1.4037 1.092 1.417 1.5029 1.4134 1.0974 1.4108 1.0974 1.4114 1.0921 1.0948 1.4137 1.0944 1.416 1.0946 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 16 4 4 6 3 3 3 5 5 17 4 4 9 3 3 8 3 3 11 6 6 12 5 5 13 5 5 14 7 7 12 8 8 11 9 9 15 10 10 15 13 13 14 1 1 2 1 3 3 3 4 4 4 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 28 6 7 7 5 17 18 17 18 18 9 10 10 8 19 19 11 20 20 12 16 16 13 21 21 14 22 22 12 23 23 11 24 24 15 25 25 15 26 26 14 27 27 2 8 8 111.4665 118.8422 120.1101 121.0164 113.318 105.3513 105.9212 111.9413 111.3275 108.5903 119.9956 120.4118 119.5846 120.4465 118.0649 121.4886 120.4503 116.3094 123.2385 119.4594 121.3544 119.1861 120.2036 120.1286 119.6534 120.1381 120.2469 119.6082 119.6076 119.0312 121.3606 119.0183 119.0345 121.947 119.9562 119.9172 120.1248 120.0548 119.9422 119.9977 120.0606 119.9882 119.9475 125.1728 111.083 123.7442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D64 D65 28 28 6 6 6 7 7 7 4 4 7 7 4 4 6 6 3 3 17 17 18 18 4 4 10 10 4 4 9 9 3 3 19 19 3 3 20 20 6 6 16 16 6 6 12 12 5 5 21 21 5 5 22 22 7 7 23 23 9 9 25 25 10 10 26 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 16 16 4 4 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 5 5 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 2 8 5 17 18 5 17 18 8 19 8 19 11 20 11 20 9 10 9 10 9 10 13 21 13 21 14 22 14 22 12 16 12 16 12 23 12 23 11 24 11 24 1 2 1 2 15 25 15 25 15 26 15 26 8 24 8 24 14 27 14 27 13 27 13 -0.069 179.9123 150.2029 27.5003 -87.4665 -31.8092 -154.5117 90.5214 177.9053 -2.0201 -0.0637 180.0108 -177.5628 2.9096 0.3807 -179.1469 106.0853 -74.9457 -134.9395 44.0295 -13.1875 165.7815 179.076 0.4656 0.0984 -178.5119 -179.3933 -0.3482 -0.4201 178.625 -0.1818 179.6608 179.7411 -0.4164 -0.4454 179.8228 179.0483 -0.6835 0.1102 179.9594 -179.7358 0.1134 -0.1167 179.8649 179.7262 -0.2922 0.3174 -179.1948 178.9344 -0.5778 0.3256 179.4893 -178.7256 0.438 0.1979 -179.6467 179.9232 0.0786 -0.4137 -179.7189 179.0975 -0.2076 0.0924 179.3978 -179.0708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1445999999999 AuxInfo=1/0/N:15,13,14,11,9,10,12,7,4,6,5,8,16,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:28OO1NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s6;s5;s5;s7;s8s11;s9;s10;s13s14;s1s2s8;s4;s4;s6;s7;s9;s10;s11;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272945 0.000000 4.020124 4.750808 0.000000 4.883554 6.025341 1.460053 0.000000 5.456718 6.670265 2.446271 1.504243 0.000000 2.680221 3.621461 1.340012 2.411452 3.220746 0.000000 4.880355 5.035128 1.339985 2.410841 3.219909 2.348046 0.000000 2.341351 2.392431 2.363297 3.695375 4.441542 1.387656 2.753576 0.000000 6.632336 7.580893 3.270538 2.500230 1.388570 4.271105 3.544460 5.325199 0.000000 5.184056 6.699475 3.270324 2.500151 1.388486 3.545312 4.270255 4.747536 2.415836 0.000000 4.748520 4.275493 2.363158 3.694831 4.440719 2.753505 1.387512 2.409065 4.746460 5.324476 0.000000 3.637928 2.886884 2.730135 4.190188 4.938380 2.392127 2.392060 1.391642 5.518373 5.518602 1.391596 0.000000 7.445577 8.426944 4.496958 3.782120 2.405156 5.331282 4.768717 6.319824 1.394931 2.789762 5.840185 6.537378 0.000000 6.190491 7.643698 4.496820 3.782058 2.405084 4.769617 5.330413 5.841363 2.789708 1.394945 6.319012 6.537617 2.416044 0.000000 7.252781 8.455206 4.998440 4.281376 2.777132 5.538523 5.537603 6.543793 2.415937 2.416017 6.542749 6.991460 1.394843 1.394913 0.000000 1.361747 1.236249 3.692847 4.876756 5.534438 2.466562 4.206301 1.452868 6.532623 5.543750 3.744564 2.472168 7.414622 6.560046 7.426656 0.000000 4.609301 6.066180 2.090001 1.097478 2.159274 2.541289 3.248831 3.902044 3.362168 2.661933 4.407756 4.660870 4.523997 4.030850 4.789319 4.862265 0.000000 5.797630 6.773507 2.088501 1.097415 2.158529 3.248510 2.537813 4.406748 2.660149 3.362170 3.898638 4.658518 4.029334 4.523665 4.788364 5.680012 1.748069 0.000000 2.393329 3.987366 2.059376 2.537979 3.213614 1.082667 3.292799 2.184790 4.475451 3.174693 3.833327 3.401677 5.439426 4.431216 5.421213 2.751873 2.257325 3.505501 0.000000 5.917967 6.109822 2.079530 2.569153 3.242305 3.307046 1.083364 3.835800 3.198327 4.502513 2.167074 3.391634 4.450865 5.463933 5.442631 5.288106 3.535466 2.285782 4.138263 0.000000 7.110510 7.840739 3.358929 2.718778 2.160634 4.561343 3.267903 5.518148 1.086275 3.404849 4.478647 5.476988 2.146857 3.875923 3.395593 6.848174 3.697755 2.476894 4.950268 2.618385 0.000000 4.475097 6.246680 3.358708 2.718775 2.160635 3.268776 4.560732 4.479912 3.404924 1.086309 5.517790 5.477544 3.876010 2.146857 3.395680 5.058839 2.479454 3.698519 2.598334 4.977605 4.310401 0.000000 5.730923 4.960125 3.346684 4.562686 5.240789 3.838186 2.152651 3.396583 5.315386 6.216477 1.084781 2.156549 6.353658 7.124725 7.184878 4.625770 5.349863 4.591595 4.917425 2.515232 4.877340 6.506181 0.000000 4.044846 2.630886 3.816722 5.276757 5.988272 3.388211 3.374059 2.163533 6.512582 6.520418 2.140840 1.086722 7.469727 7.476612 7.908160 2.713724 5.728302 5.719647 4.326620 4.292219 6.442500 6.456766 2.470669 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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 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 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 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 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 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 1.13225 0.85949 0.94769 0.87544 1.22012 1.03231 1.23092 0.43410 0.23450 0.45822 1.13255 0.85910 0.98076 0.85994 1.05363 1.28538 1.03291 0.22671 0.43794 0.32041 1.15923 0.83088 0.85522 0.61959 1.03770 1.03244 1.03575 0.12193 0.00048 0.27169 1.17422 0.81407 0.73239 0.76206 0.79937 0.99333 0.89189 0.05828 0.34291 0.12608 1.17429 0.81402 0.75329 0.31923 0.85923 0.93466 0.83930 -0.03766 -0.27454 0.06393 1.17435 0.81390 0.77109 0.52122 0.87017 0.90532 0.83273 0.04748 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0.46595 0.10887 -0.5674 -2.7515 -1.6110 3.2385 -68.3389 -60.1572 -85.1931 -0.1781 6.1586 -3.5084 2.8908 11.0725 -13.9634 -0.1781 6.1586 -3.5084 54.0007 1.0123 -5.7960 -31.5981 16.0195 22.0321 1.5445 -5.3258 5.4031 22.9352 -3899.3794 -783.9164 -371.7407 -2.6035 267.6583 -66.0604 -26.4706 -11.9536 5.5364 -601.3905 -713.3243 -226.4433 -46.2167 1.8406 12.9798 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 0 202.1445999999999 AuxInfo=1/0/N:15,13,14,11,9,10,12,7,4,6,5,8,16,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:28OO1NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s6;s5;s5;s7;s8s11;s9;s10;s13s14;s1s2s8;s4;s4;s6;s7;s9;s10;s11;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338739 0.000000 4.106760 4.834345 0.000000 5.019641 6.182355 1.539474 0.000000 6.351633 7.324862 2.549143 1.511824 0.000000 2.735082 3.682291 1.371859 2.507903 3.755708 0.000000 4.969108 5.091257 1.374308 2.526153 2.920525 2.390336 0.000000 2.384604 2.426740 2.410559 3.813320 4.918790 1.405322 2.792346 0.000000 7.493236 8.353284 3.532933 2.538169 1.418571 4.833346 3.578812 5.927118 0.000000 6.716539 7.647039 3.265711 2.544727 1.420037 4.299887 3.546782 5.356298 2.453146 0.000000 4.820691 4.301605 2.411296 3.824389 4.301996 2.792802 1.403684 2.437256 4.935182 4.762502 0.000000 3.696697 2.892685 2.797832 4.336707 5.145664 2.437497 2.433124 1.416967 5.974507 5.556183 1.411425 0.000000 8.748528 9.514481 4.748654 3.838022 2.455060 6.073210 4.589950 7.100882 1.413387 2.830725 5.855609 7.012706 0.000000 8.089966 8.896079 4.548873 3.839721 2.453308 5.653914 4.559030 6.627069 2.828800 1.410826 5.704380 6.654036 2.451357 0.000000 9.009686 9.755740 5.161341 4.344727 2.832976 6.416554 5.002948 7.402133 2.447827 2.448759 6.192186 7.309769 1.413744 1.415976 0.000000 1.388124 1.245424 3.793429 5.041582 6.252822 2.536019 4.295183 1.502859 7.323233 6.618859 3.810248 2.518586 8.526148 7.925035 8.789757 0.000000 4.646592 6.149189 2.118033 1.103135 2.179185 2.554297 3.344162 3.945234 3.356506 2.780207 4.506816 4.753376 4.549538 4.141481 4.862558 4.940452 0.000000 5.312405 6.512841 2.126558 1.104331 2.172462 2.954654 2.995731 4.211271 2.642905 3.453906 4.237883 4.738502 4.048286 4.616344 4.852601 5.380955 1.792539 0.000000 2.400753 4.022443 2.117673 2.656641 4.039503 1.092138 3.363649 2.184272 5.178011 4.559250 3.884333 3.439562 6.453611 5.965797 6.784764 2.780155 2.277077 3.020495 0.000000 6.011834 6.174783 2.100339 2.654785 2.501287 3.349944 1.091977 3.882333 2.821822 3.177038 2.200696 3.445115 3.669518 3.942872 4.150963 5.385010 3.632925 3.065724 4.215237 0.000000 7.548741 8.407607 3.700818 2.748915 2.186157 4.943427 3.762326 6.016266 1.097363 3.449713 5.067777 6.073170 2.176369 3.926006 3.439929 7.386537 3.646100 2.398012 5.271207 3.073561 0.000000 6.113722 7.113724 3.235906 2.761159 2.188779 3.972893 3.707823 4.974972 3.450328 1.097398 4.764539 5.320432 3.927946 2.173609 3.440592 6.091886 2.649320 3.814554 4.133699 3.637490 4.361095 0.000000 5.816053 4.997176 3.390520 4.682013 4.916487 3.884349 2.156575 3.439411 5.348534 5.315804 1.092087 2.188409 6.086694 6.050981 6.403596 4.703593 5.454762 5.058382 4.975433 2.532563 5.480342 5.422567 0.000000 4.058570 2.571695 3.892388 5.431114 6.214278 3.423872 3.438744 2.170771 7.011490 6.564810 2.196824 1.094817 8.002456 7.608034 8.267769 2.704566 5.820882 5.807831 4.341202 4.377741 7.095161 6.289435 2.559080 0.000000 9.644468 10.359120 5.610374 4.713332 3.445711 6.951773 5.358580 7.949239 2.176799 3.925099 6.570804 7.788214 1.094440 3.443713 2.179350 9.393037 5.475885 4.732744 7.349761 4.373981 2.502181 5.022239 6.698683 8.750033 0.000000 8.567039 9.336368 5.310873 4.717730 3.444835 6.295809 5.313491 7.189584 3.923320 2.174869 6.332468 7.210792 3.442612 1.094568 2.180101 8.410373 4.869883 5.581106 6.580805 4.778782 5.020457 2.499357 6.642770 8.104311 4.347563 0.000000 10.063121 10.750198 6.224206 5.439410 3.927692 7.479869 5.978417 8.423123 3.439761 3.439672 7.096591 8.258402 2.178127 2.179698 1.094734 9.815272 5.935777 5.926322 7.862463 5.080032 4.343147 4.342276 7.202669 9.176787 2.510203 2.509723 0.000000 0.995349 2.471502 5.101920 5.988666 7.326687 3.730142 5.936694 3.268026 8.477342 7.654806 5.695112 4.477859 9.734215 9.023857 9.976283 1.982138 5.559061 6.253828 3.345393 6.990147 8.521057 7.002558 6.646122 4.660717 10.633172 9.459541 11.025209 0.000000 1.5190006 0.2259643 0.2155449 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= 178 178 179 179 179 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 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= 7260 NPrTT= 37500 LenC2= 6481 LenP2D= 21745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.10D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 178 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -706.361579979765 -706.322226947847 0.039353031918 -706.322655354686 -0.000428406839 -706.341487380227 -0.018832025541 -706.592035062552 -0.250547682326 -706.616720856584 -0.024685794032 -706.630976187987 -0.014255331403 -706.632887718700 -0.001911530713 -706.633069916783 -0.000182198082 -706.633117749122 -0.000047832339 -706.633124749232 -0.000007000111 -706.633173723528 -0.000048974296 -706.633172022385 0.000001701143 -706.633174456749 -0.000002434364 -706.633174475752 -0.000000019003 -706.633174578718 -0.000000102966 -706.633174584703 -0.000000005985 -706.633174585091 -0.000000000388 -706.633174585132 -0.000000000041 -706.633174585125 0.000000000007 -706.633174585 20 7.043380983188e+02 -3.652460572490e+03 1.230117307958e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.23231384e-01 -1.08251990e+00 -6.33804100e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.019899925 0.008138625 -0.014312131 -0.017182434 -0.008839602 0.013091048 0.002502926 -0.002383392 -0.010411609 0.021343728 0.002058302 -0.020162171 -0.012112790 -0.006857255 -0.013286938 -0.004078041 0.015747472 -0.003562795 -0.001233314 -0.025431245 0.011450905 0.008324185 -0.001087081 -0.003089867 0.006357807 -0.011493372 0.005873791 -0.001580716 0.014497666 -0.000036665 0.001607767 -0.009851514 0.004254446 -0.014338040 -0.009623607 0.012008388 0.007268376 -0.009462788 0.006530077 0.000255830 0.013471734 0.001426476 0.009050589 0.004545723 0.007361447 -0.016510953 0.014921520 0.003219582 -0.002411236 0.003626522 -0.001148388 0.000092137 -0.004438917 0.000524797 -0.003431933 0.006583762 -0.001092539 0.004127146 -0.003092628 -0.001434618 -0.000173249 -0.007345694 -0.002190321 -0.003907648 0.004491636 -0.004774668 0.000881633 -0.004756035 0.001209424 -0.006114743 0.003802308 0.001636632 0.003838102 -0.003602945 0.002474609 0.000948736 0.005709433 0.000342472 0.004481855 0.002073300 0.003176826 -0.007905643 0.008598070 0.000921791 0.025431245 0.008644561 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -706.648259643070 -706.648424381793 -0.000164738723 -706.648423095196 0.000001286597 -706.648425291828 -0.000002196632 -706.648558921469 -0.000133629640 -706.648558743104 0.000000178365 -706.648559030327 -0.000000287223 -706.648559567076 -0.000000536749 -706.648559606969 -0.000000039893 -706.648559608118 -0.000000001149 -706.648559608308 -0.000000000190 -706.648559608326 -0.000000000018 -706.648559608 12 7.032218018936e+02 -3.593433741764e+03 1.201512814464e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 -18.954600 -18.912446 -14.275012 -10.189389 -10.145022 -10.141929 -10.117296 -10.110874 -10.109219 -10.103262 -10.055176 -10.037852 -10.037366 -10.029388 -10.029095 -10.028503 -1.162618 -1.109281 -1.086042 -0.946940 -0.909951 -0.905683 -0.852792 -0.806030 -0.802138 -0.786837 -0.761009 -0.717113 -0.676681 -0.674386 -0.653244 -0.649115 -0.614075 -0.602337 -0.599431 -0.589586 -0.574780 -0.554026 -0.551467 -0.539509 -0.533045 -0.525649 -0.510278 -0.503163 -0.500252 -0.495931 -0.478400 -0.453669 -0.448387 -0.433092 -0.431074 -0.425182 -0.418180 -0.380535 -0.356139 -0.353245 -0.272311 -0.257300 -0.180692 -0.175592 -0.164193 -0.093718 -0.088576 -0.085044 -0.058968 -0.046786 -0.042207 -0.032819 -0.018972 -0.015785 -0.008799 0.003117 0.008389 0.015563 0.019106 0.031826 0.032662 0.038742 0.056106 0.063048 0.072112 0.076186 0.080702 0.091722 0.103411 0.111098 0.119569 0.134570 0.139401 0.148624 0.159651 0.164683 0.170788 0.176349 0.177365 0.182330 0.190736 0.202723 0.211537 0.213609 0.225096 0.227375 0.228817 0.241003 0.248444 0.252015 0.260616 0.267094 0.273141 0.282586 0.285930 0.297461 0.305942 0.307220 0.315943 0.337896 0.350997 0.364128 0.377770 0.395522 0.404804 0.415059 0.435138 0.453388 0.460101 0.472239 0.486167 0.498611 0.508444 0.512742 0.524034 0.545683 0.567370 0.590277 0.610206 0.627435 0.650007 0.667927 0.677817 0.687328 0.707153 0.740427 0.775031 0.788687 0.798131 0.804085 0.810633 0.832387 0.838187 0.864012 0.898689 0.910583 0.940689 0.950383 0.962369 1.000666 1.034555 1.042331 1.103486 1.106364 1.163123 1.191149 1.201554 1.246360 1.352344 1.375410 1.447744 1.578658 22.102966 22.207815 22.283921 22.360882 22.391815 22.409931 22.427209 22.462438 22.489289 22.523220 22.542816 22.552110 22.647467 31.276194 41.316757 41.394898 29.115946 29.116673 22.045321 15.956448 15.953658 15.954897 15.953105 15.956791 15.954263 15.954414 15.954983 15.954885 15.954803 15.955670 15.955566 15.956057 2.518421 1.914745 2.843182 1.601255 1.533162 1.704195 1.568725 1.678532 1.612444 1.683226 1.576067 1.833173 1.425366 1.456591 1.306996 1.568850 1.623143 1.228807 1.349168 1.164113 1.217290 1.345645 2.435495 1.403883 1.441711 1.544575 1.428990 1.311922 1.266504 1.264384 2.332220 1.201454 1.207619 1.340484 1.428407 1.363838 2.367467 2.477200 1.199841 1.148333 1.689269 1.699150 1.523322 2.023596 1.426074 1.658850 1.993206 1.806144 1.287174 1.619769 1.315821 1.524260 1.433164 1.486219 1.437077 2.148954 1.746661 1.288319 1.274925 1.735572 1.226587 1.374566 1.378277 1.416719 1.483672 1.260301 1.456145 1.123304 1.345077 1.463640 1.232571 1.928378 1.280950 1.407261 1.371142 1.303064 2.303015 1.459541 1.647900 1.525638 1.486537 1.595236 1.832158 1.756821 1.989452 1.957827 1.831541 1.651529 1.861257 1.984743 1.553957 1.671341 1.617264 2.227880 1.692119 1.769061 1.908788 2.321991 2.092194 2.049763 1.763423 2.081351 1.843654 2.094707 1.999027 2.650286 2.935768 2.053129 2.262773 2.172330 2.392820 3.209939 2.271020 2.157423 2.351320 1.970270 2.164424 2.228008 2.607198 2.469584 2.562293 2.563020 2.554434 3.107288 2.676172 2.899424 2.788240 2.922279 2.931672 2.888849 2.891750 2.870091 2.954528 2.857799 3.006821 2.907997 2.803033 2.908375 2.740917 2.680895 2.587121 2.585395 2.987744 2.743671 2.807464 2.695428 2.905777 2.858933 3.511767 3.046608 4.808011 5.143175 57.408196 57.406591 57.407009 57.398220 57.409236 57.399592 57.406223 57.398429 57.398739 57.387984 57.391892 57.390570 57.381316 80.070872 105.853458 105.841638 7.032218018936D+02 PT3291.100S 2017-06-14T10:34:28.000+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 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 H -0.425043 -0.189328 0.035106 -0.694596 0.554248 -0.202717 -0.117154 0.241962 -0.379342 -0.376031 -0.179748 -0.235018 -0.225497 -0.227092 -0.218824 0.161365 0.281244 0.278636 0.328858 0.298966 0.232945 0.235336 0.291584 0.325715 0.257424 0.257478 0.264344 0.425181 1.00000 -10.14193 -10.11730 -10.11087 -10.10922 -10.10326 -10.05518 -10.03785 -10.03737 -10.02939 -10.02909 -10.02850 -1.16262 -1.10928 -1.08604 -0.94694 -0.90995 -0.90568 -0.85279 -0.80603 -0.80214 -0.78684 -0.76101 -0.71711 -0.67668 -0.67439 -0.65324 -0.64912 -0.61408 -0.60234 -0.59943 -0.58959 -0.57478 -0.55403 -0.55147 -0.53951 -0.53304 -0.52565 -0.51028 -0.50316 -0.50025 -0.49593 -0.47840 -0.45367 -0.44839 -0.43309 -0.43107 -0.42518 -0.41818 -0.38054 -0.35614 -0.35325 -0.27231 -0.25730 -0.18069 -0.17559 -0.16419 -0.09372 -0.08858 -0.08504 -0.05897 -0.04679 -0.04221 -0.03282 -0.01897 -0.01578 -0.00880 0.00312 0.00839 0.01556 0.01911 0.03183 0.03266 0.03874 0.05611 0.06305 0.07211 0.07619 0.08070 0.09172 0.10341 0.11110 0.11957 0.13457 0.13940 0.14862 0.15965 0.16468 0.17079 0.17635 0.17737 0.18233 0.19074 0.20272 0.21154 0.21361 0.22510 0.22737 0.22882 0.24100 0.24844 0.25201 0.26062 0.26709 0.27314 0.28259 0.28593 0.29746 0.30594 0.30722 0.31594 0.33790 0.35100 0.36413 0.37777 0.39552 0.40480 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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 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 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 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 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 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 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 1.13232 0.85943 0.95079 0.88901 1.16752 1.16535 1.12355 0.39150 0.39958 0.35241 1.13259 0.85907 0.98356 0.86230 1.11885 1.10423 1.13662 0.24524 0.38146 0.36093 1.15935 0.83085 0.84969 0.69084 1.01356 1.01610 1.01312 0.09707 0.24406 0.16060 1.17436 0.81405 0.73742 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0.12681 0.13699 0.10709 0.50930 0.23207 0.50785 0.19444 0.50158 0.17527 0.50296 0.17759 0.51376 0.23589 0.51394 0.24375 0.50473 0.20862 0.50064 0.17898 0.51229 0.23079 0.51244 0.23260 0.51197 0.22858 0.46035 0.11504 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 N C C C C C C C C C C C C C H H H H H H H H H H H H -0.431456 -0.184851 -0.075255 -0.526666 0.420627 -0.214105 -0.094365 0.230582 -0.391467 -0.347899 -0.178325 -0.220939 -0.216062 -0.219603 -0.212844 0.168053 0.258626 0.297707 0.323149 0.319446 0.250356 0.242312 0.286653 0.320375 0.256921 0.254963 0.259455 0.424613 1.00000 -2.33518882e-01 -4.10706704e-01 -3.95237792e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5935 -1.0439 -1.0046 1.5656 -56.2536 -77.4144 -77.1050 -6.7976 11.1388 -5.5019 14.0041 -7.1568 -6.8473 -6.7976 11.1388 -5.5019 68.9549 14.1483 8.9913 -6.8641 23.0591 -10.3558 -22.5421 3.2295 7.5014 40.6884 -4668.0813 -494.2296 -521.6897 -195.9837 274.6814 52.3296 56.6882 -176.9084 40.1980 -793.9695 -806.2402 -135.1161 -53.9551 -36.8222 18.3191 0 -706.6485596 8.83E-9 3.715E-5 10.4116994,-5.3208821,-5.0908173,-5.0538614,8.2814562,-4.0905387 C01 [X(C13H12N1O2)] -0.0145275 -0.3696459 -0.2463299 @ 0.000014388 -0.000019804 0.000008857 0.000051203 0.000004527 -0.000023151 -0.000131399 0.000124440 -0.000059926 0.000059994 -0.000022859 -0.000055597 -0.000013952 0.000031905 0.000011810 0.000080397 -0.000039534 0.000016814 -0.000034918 -0.000110522 0.000135975 0.000041278 -0.000037869 0.000014851 0.000047186 0.000003946 0.000013475 0.000003766 -0.000011168 -0.000027847 0.000031865 0.000018169 -0.000056999 -0.000016175 0.000014250 -0.000008924 -0.000030139 -0.000007956 -0.000012315 0.000014916 -0.000019884 0.000004719 -0.000009077 0.000021281 0.000005267 -0.000099080 0.000013313 0.000015748 0.000000261 -0.000003036 0.000019995 -0.000006466 0.000000941 0.000007963 -0.000001214 0.000007789 0.000009645 0.000008184 0.000026892 -0.000020675 -0.000004792 0.000008038 0.000001701 0.000000596 -0.000001176 0.000006140 0.000001075 0.000000889 0.000002154 -0.000005661 -0.000004274 -0.000015260 0.000002571 0.000007337 0.000004568 -0.000008310 -0.000001069 0.000000186 -0.000001406 0.000000827 -0.000004377 0.000004908 -0.000005396 0.000005204 202.1445999999999 AuxInfo=1/0/N:15,13,14,11,9,10,12,7,4,6,5,8,16,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:28OO1NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s6;s5;s5;s7;s8s11;s9;s10;s13s14;s1s2s8;s4;s4;s6;s7;s9;s10;s11;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000085231 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H12NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 1 1 AuxInfo=1/0/N:15,13,14,11,9,10,12,7,4,6,5,8,16,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:28OO1NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s6;s5;s5;s7;s8s11;s9;s10;s13s14;s1s2s8;s4;s4;s6;s7;s9;s10;s11;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9560.inp" -scrdir="/scratch/" chk=000085231-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 000085231 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 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 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| 0.000204 0.000047 0.087820 0.032556 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.124843e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 982.0505457085 184 432 184 56 56 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 0 202.1445999999999 AuxInfo=1/0/N:15,13,14,11,9,10,12,7,4,6,5,8,16,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:28OO1NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s6;s5;s5;s7;s8s11;s9;s10;s13s14;s1s2s8;s4;s4;s6;s7;s9;s10;s11;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338739 0.000000 4.106760 4.834346 0.000000 5.019642 6.182356 1.539474 0.000000 6.351633 7.324862 2.549143 1.511824 0.000000 2.735082 3.682291 1.371859 2.507903 3.755708 0.000000 4.969108 5.091258 1.374308 2.526154 2.920525 2.390337 0.000000 2.384604 2.426740 2.410560 3.813321 4.918790 1.405323 2.792346 0.000000 7.493235 8.353284 3.532932 2.538168 1.418570 4.833346 3.578812 5.927118 0.000000 6.716538 7.647039 3.265711 2.544726 1.420038 4.299886 3.546782 5.356298 2.453146 0.000000 4.820690 4.301606 2.411296 3.824390 4.301996 2.792803 1.403684 2.437257 4.935182 4.762502 0.000000 3.696697 2.892685 2.797832 4.336707 5.145664 2.437498 2.433124 1.416968 5.974506 5.556183 1.411424 0.000000 8.748528 9.514481 4.748654 3.838022 2.455060 6.073210 4.589950 7.100882 1.413387 2.830725 5.855610 7.012705 0.000000 8.089966 8.896079 4.548873 3.839721 2.453308 5.653914 4.559030 6.627069 2.828800 1.410826 5.704379 6.654035 2.451357 0.000000 9.009686 9.755740 5.161341 4.344726 2.832976 6.416554 5.002948 7.402133 2.447827 2.448759 6.192186 7.309769 1.413745 1.415975 0.000000 1.388123 1.245424 3.793430 5.041582 6.252823 2.536019 4.295183 1.502859 7.323233 6.618859 3.810248 2.518587 8.526149 7.925035 8.789757 0.000000 4.646592 6.149190 2.118033 1.103136 2.179185 2.554297 3.344162 3.945235 3.356506 2.780206 4.506816 4.753376 4.549538 4.141481 4.862557 4.940453 0.000000 5.312405 6.512841 2.126557 1.104331 2.172462 2.954654 2.995731 4.211270 2.642905 3.453907 4.237883 4.738502 4.048286 4.616344 4.852602 5.380955 1.792539 0.000000 2.400753 4.022444 2.117673 2.656641 4.039502 1.092138 3.363649 2.184272 5.178010 4.559249 3.884333 3.439563 6.453611 5.965797 6.784764 2.780155 2.277076 3.020494 0.000000 6.011834 6.174783 2.100338 2.654785 2.501288 3.349944 1.091976 3.882333 2.821822 3.177038 2.200696 3.445114 3.669519 3.942872 4.150963 5.385010 3.632925 3.065724 4.215237 0.000000 7.548741 8.407607 3.700818 2.748915 2.186156 4.943427 3.762326 6.016266 1.097363 3.449714 5.067778 6.073169 2.176370 3.926006 3.439929 7.386537 3.646100 2.398012 5.271206 3.073561 0.000000 6.113721 7.113723 3.235906 2.761158 2.188779 3.972892 3.707823 4.974971 3.450328 1.097398 4.764538 5.320431 3.927946 2.173609 3.440592 6.091886 2.649320 3.814554 4.133698 3.637490 4.361095 0.000000 5.816053 4.997176 3.390521 4.682013 4.916487 3.884350 2.156575 3.439411 5.348533 5.315804 1.092087 2.188408 6.086694 6.050981 6.403596 4.703594 5.454762 5.058382 4.975434 2.532563 5.480342 5.422567 0.000000 4.058570 2.571695 3.892388 5.431114 6.214278 3.423872 3.438744 2.170771 7.011489 6.564810 2.196824 1.094817 8.002456 7.608034 8.267769 2.704566 5.820882 5.807831 4.341202 4.377741 7.095161 6.289435 2.559080 0.000000 9.644468 10.359120 5.610373 4.713331 3.445710 6.951773 5.358579 7.949239 2.176799 3.925099 6.570804 7.788213 1.094440 3.443713 2.179351 9.393037 5.475884 4.732744 7.349760 4.373982 2.502181 5.022238 6.698682 8.750032 0.000000 8.567038 9.336368 5.310873 4.717730 3.444835 6.295808 5.313491 7.189584 3.923320 2.174869 6.332468 7.210791 3.442612 1.094568 2.180100 8.410373 4.869883 5.581106 6.580805 4.778782 5.020457 2.499358 6.642770 8.104312 4.347563 0.000000 10.063121 10.750198 6.224206 5.439410 3.927692 7.479868 5.978416 8.423123 3.439761 3.439672 7.096591 8.258401 2.178127 2.179698 1.094734 9.815272 5.935776 5.926323 7.862463 5.080032 4.343147 4.342276 7.202669 9.176787 2.510203 2.509723 0.000000 0.995349 2.471502 5.101920 5.988667 7.326687 3.730141 5.936694 3.268025 8.477342 7.654805 5.695112 4.477860 9.734215 9.023857 9.976283 1.982138 5.559061 6.253828 3.345393 6.990147 8.521057 7.002558 6.646122 4.660717 10.633172 9.459541 11.025208 0.000000 C13H12NO2(1+) 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 0 202.1445999999999 AuxInfo=1/0/N:15,13,14,11,9,10,12,7,4,6,5,8,16,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:28OO1NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s6;s5;s5;s7;s8s11;s9;s10;s13s14;s1s2s8;s4;s4;s6;s7;s9;s10;s11;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5190004 0.2259643 0.2155450 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= 7260 NPrTT= 37500 LenC2= 6481 LenP2D= 21745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.10D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 179 179 179 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -706.384031770586 -706.339889313627 0.044142456959 -706.333097857637 0.006791455991 -706.319053803424 0.014044054212 -706.614218518928 -0.295164715503 -706.633175396861 -0.018956877933 -706.646260009053 -0.013084612192 -706.648389527002 -0.002129517949 -706.648542039345 -0.000152512343 -706.648566659488 -0.000024620143 -706.648569840195 -0.000003180707 -706.648516033558 0.000053806637 -706.648515278236 0.000000755322 -706.648516326033 -0.000001047797 -706.648516329870 -0.000000003837 -706.648516365691 -0.000000035821 -706.648516368205 -0.000000002514 -706.648516368401 -0.000000000196 -706.648516368406 -0.000000000005 -706.648516368 19 7.032221020090e+02 -3.593434212460e+03 1.201513048374e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 402653184 MDV= 257681789 LenX= 257681789 LenY= 257647492 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= 17020 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= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022822. 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= 17020 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= 8.24D-15 1.15D-09 XBig12= 4.05D+02 8.99D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.24D-15 1.15D-09 XBig12= 1.34D+02 2.61D+00. 84 vectors produced by pass 2 Test12= 8.24D-15 1.15D-09 XBig12= 5.50D-01 1.38D-01. 84 vectors produced by pass 3 Test12= 8.24D-15 1.15D-09 XBig12= 3.66D-04 1.86D-03. 61 vectors produced by pass 4 Test12= 8.24D-15 1.15D-09 XBig12= 5.44D-08 2.07D-05. 10 vectors produced by pass 5 Test12= 8.24D-15 1.15D-09 XBig12= 4.52D-12 4.25D-07. 2 vectors produced by pass 6 Test12= 8.24D-15 1.15D-09 XBig12= 9.78D-16 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 409 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.523 -13.167 120.649 4.183 0.141 104.184 369.087 -25.366 251.146 18.557 4.070 205.418 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1446.200S 2017-06-14T10:41:24.000+02:00 -18.95461 -18.91244 -14.27502 -10.18939 -10.14502 -10.14193 -10.11728 -10.11086 -10.10921 -10.10325 -10.05516 -10.03785 -10.03736 -10.02938 -10.02909 -10.02850 -1.16262 -1.10928 -1.08604 -0.94693 -0.90994 -0.90568 -0.85279 -0.80603 -0.80214 -0.78684 -0.76101 -0.71711 -0.67668 -0.67438 -0.65324 -0.64911 -0.61407 -0.60233 -0.59943 -0.58958 -0.57477 -0.55402 -0.55147 -0.53951 -0.53304 -0.52565 -0.51027 -0.50316 -0.50025 -0.49593 -0.47840 -0.45367 -0.44839 -0.43309 -0.43107 -0.42518 -0.41818 -0.38053 -0.35614 -0.35325 -0.27230 -0.25730 -0.18069 -0.17559 -0.16419 -0.09372 -0.08857 -0.08504 -0.05897 -0.04678 -0.04219 -0.03282 -0.01896 -0.01578 -0.00879 0.00313 0.00839 0.01556 0.01911 0.03185 0.03267 0.03875 0.05611 0.06306 0.07213 0.07619 0.08069 0.09171 0.10344 0.11112 0.11957 0.13458 0.13939 0.14864 0.15967 0.16470 0.17079 0.17638 0.17737 0.18230 0.19076 0.20275 0.21157 0.21362 0.22514 0.22737 0.22882 0.24098 0.24845 0.25201 0.26065 0.26713 0.27311 0.28260 0.28590 0.29747 0.30597 0.30723 0.31594 0.33791 0.35098 0.36413 0.37775 0.39554 0.40480 0.41508 0.43513 0.45333 0.46007 0.47224 0.48615 0.49860 0.50844 0.51274 0.52404 0.54567 0.56737 0.59026 0.61019 0.62745 0.65003 0.66795 0.67782 0.68732 0.70718 0.74044 0.77504 0.78868 0.79814 0.80410 0.81066 0.83242 0.83819 0.86402 0.89869 0.91061 0.94076 0.95039 0.96238 1.00069 1.03460 1.04234 1.10349 1.10637 1.16312 1.19115 1.20156 1.24640 1.35232 1.37539 1.44774 1.57862 22.10297 22.20782 22.28393 22.36089 22.39182 22.40994 22.42721 22.46245 22.48930 22.52323 22.54282 22.55212 22.64747 31.27618 41.31676 41.39490 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 N C C C C C C C C C C C C C H H H H H H H H H H H H -0.431469 -0.184868 -0.075219 -0.526597 0.420944 -0.214250 -0.094438 0.230647 -0.391568 -0.348135 -0.178315 -0.220833 -0.216066 -0.219544 -0.212876 0.168068 0.258593 0.297688 0.323178 0.319380 0.250356 0.242399 0.286634 0.320349 0.256914 0.254940 0.259472 0.424616 1.00000 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 O O N C C C C C C C C C C C C C -0.006853 -0.184868 -0.075219 0.029684 0.420944 0.108927 0.224942 0.230647 -0.141212 -0.105736 0.108319 0.099516 0.040848 0.035396 0.046596 0.168068 1.00000 1.87717035e-02 8.15762786e-02 -4.36380254e-01 2.13523393e+02 -1.31669544e+01 1.20649154e+02 4.18275814e+00 1.41464735e-01 1.04184409e+02 -7.2143 0.0004 0.0005 0.0007 1.1738 7.7902 14.5750 42.8305 56.0823 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 14.0858 42.7969 56.0710 70.7767 141.0868 153.7198 190.0517 234.0267 275.8691 322.2626 373.3025 401.7377 410.4019 450.5497 464.5656 488.1419 553.0674 609.7530 615.3465 617.7097 633.4984 683.1178 703.0538 715.4120 721.8343 768.8129 820.6324 843.7996 858.7436 862.4480 929.1367 943.2000 954.6829 983.2309 988.7203 990.1076 1015.5293 1016.6794 1025.9995 1026.9028 1033.7244 1091.0072 1096.8622 1116.4225 1167.8328 1184.7083 1194.0292 1199.5261 1217.5902 1225.5076 1301.8452 1321.4180 1333.9657 1339.3795 1378.6456 1388.9053 1440.8915 1445.7048 1459.4729 1483.1491 1488.2176 1580.9680 1593.9742 1609.0277 1618.2013 1663.9080 3024.9850 3091.9840 3122.5928 3125.0290 3152.0439 3164.8419 3172.7889 3179.6872 3188.3231 3195.4072 3204.5810 3531.7552 5.0187 4.0642 6.6654 6.2852 6.3738 4.5230 3.9679 4.5937 6.1594 2.1424 7.1269 2.7960 2.8809 3.9952 3.6578 6.4214 5.2491 4.6953 3.5885 2.8081 1.9068 2.8580 2.7737 2.3910 3.1615 2.1772 3.1915 1.5353 1.4742 3.2052 1.4812 1.4638 1.6554 1.3935 1.4052 5.6392 1.3593 5.3588 2.2377 1.3854 3.5715 1.8347 1.8551 1.6127 2.0372 1.0574 1.1151 1.1500 1.5660 1.7038 1.4652 1.6054 1.4699 2.2792 2.3132 7.7349 2.1070 2.1392 1.2324 2.2875 2.2954 5.8702 5.9210 5.9133 5.8261 9.9658 1.0592 1.1063 1.0904 1.0904 1.0895 1.0952 1.0932 1.1013 1.0928 1.0956 1.1008 1.0650 0.0006 0.0044 0.0123 0.0186 0.0748 0.0630 0.0844 0.1482 0.2762 0.1311 0.5852 0.2659 0.2859 0.4778 0.4651 0.9015 0.9460 1.0285 0.8006 0.6313 0.4509 0.7858 0.8078 0.7210 0.9706 0.7582 1.2663 0.6440 0.6405 1.4047 0.7534 0.7672 0.8889 0.7937 0.8093 3.2571 0.8259 3.2635 1.3879 0.8608 2.2486 1.2867 1.3150 1.1843 1.6370 0.8744 0.9367 0.9749 1.3679 1.5076 1.4631 1.6517 1.5411 2.4090 2.5904 8.7913 2.5774 2.6343 1.5466 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