Gaussian 09 GINC-KIMIK2122 CBGUSER 000144166 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 132.0731 0 1 AuxInfo=1/0/N:10,5,6,7,9,8,4,1,2,3/E:(3,4)(8,9)/CRV:5.3,6.3/rA:24OOOCCCCC3C3CHHHHHHHHHHHHHH/rB:;;s1s2s3;s4;s1;s2;s3;s8;s9;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27489.inp" -scrdir="/scratch/" chk=000144166.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000144166 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 4 6 4 7 4 8 5 11 12 13 14 15 16 17 18 19 9 20 10 21 22 23 24 1.4459 1.4223 1.4405 1.4207 1.4497 1.3536 1.5389 1.095 1.0958 1.0962 1.0938 1.0935 1.0932 1.0937 1.0933 1.0933 1.3361 1.0807 1.492 1.0866 1.0943 1.0942 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 1 1 1 2 2 3 4 4 4 11 11 12 1 1 1 14 14 15 2 2 2 17 17 18 3 3 9 8 8 10 9 9 9 22 22 23 1 2 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 9 9 9 10 10 10 10 10 10 6 7 8 2 3 5 3 5 5 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 9 20 20 10 21 21 22 23 24 23 24 24 113.5969 115.6837 115.8488 111.8164 108.9216 105.0148 111.9166 111.713 107.1155 112.0671 111.165 110.9713 107.1975 108.3715 106.8396 110.713 108.0446 111.4512 108.2454 110.0466 108.23 107.9632 111.9143 110.564 108.2603 107.8259 110.172 123.0079 114.7053 122.2789 123.7082 119.3 116.9903 109.9169 109.9113 112.2481 108.3246 108.1725 108.1634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 4 4 4 7 7 7 4 4 4 8 8 8 4 4 1 1 1 2 2 2 3 3 3 3 3 20 20 8 8 8 21 21 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 4 4 4 6 6 6 4 4 4 7 7 7 4 4 4 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 10 10 2 3 5 14 15 16 1 3 5 17 18 19 1 2 5 9 20 11 12 13 11 12 13 11 12 13 10 21 10 21 22 23 24 22 23 24 -58.6703 65.5407 -179.9995 -61.7509 179.8751 61.091 -57.3711 -179.8885 60.0012 171.3918 52.3484 -70.8757 173.086 -62.7623 59.9997 -150.0035 31.0026 170.2396 50.301 -68.4552 48.8426 -71.0959 170.1478 -74.0458 166.0157 47.2595 -179.9888 0.4823 -1.0699 179.4012 120.5544 -120.3083 0.1154 -59.9067 59.2306 179.6543 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 144 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3739 LenP2D= 12949. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.97D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00259 0.00454 0.00950 0.01081 0.01173 0.01337 0.01708 0.01789 0.02816 0.02975 0.05550 0.05741 0.07184 0.07255 0.07427 0.08506 0.10120 0.10407 0.10721 0.10826 0.13097 0.14747 0.15956 0.15979 0.15998 0.16000 0.16000 0.16002 0.16016 0.16042 0.16103 0.16232 0.16347 0.16622 0.17482 0.19211 0.20753 0.21593 0.23150 0.24829 0.27170 0.29222 0.30528 0.33272 0.33931 0.34169 0.34265 0.34291 0.34305 0.34328 0.34372 0.34419 0.34437 0.34442 0.34787 0.34950 0.35266 0.35405 0.36635 0.40162 0.40710 0.43321 0.45029 0.51998 0.58318 RFO step: Lambda=-6.88463204D-08. 1 2 3 0.00135506 0.00000107 0.00000000 0.00000089 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 2.70239 2.79730 2.78356 2.77908 2.75986 2.67562 2.89017 2.08380 2.08219 2.08090 2.08312 2.07987 2.08771 2.08090 2.09028 2.09254 2.55982 2.07145 2.85861 2.07504 2.09339 2.09296 2.08820 2.00373 2.00239 2.05675 1.94897 1.87063 1.87440 1.82809 1.98581 1.95372 1.91814 1.93791 1.89783 1.91227 1.90368 1.89349 1.92179 1.83059 1.93205 1.93316 1.91303 1.93213 1.83866 1.93627 1.94714 1.91837 1.90830 1.91372 2.10071 2.01166 2.16904 2.15115 2.06935 2.06258 1.94442 1.94230 1.94548 1.86482 1.87972 1.88354 -1.07991 0.91271 3.01483 -1.25608 2.94658 0.86201 -1.11129 -3.13010 1.01408 2.92048 0.84536 -1.29389 -2.94699 -0.87444 1.28529 -2.79638 0.40661 3.10753 0.98897 -1.09303 0.94132 -1.17724 3.02395 -1.12701 3.03762 0.95562 -3.07851 0.04677 -0.00413 3.12115 2.06555 -2.13840 -0.03472 -1.05979 1.01944 3.12313 -0.00006 0.00000 0.00005 -0.00006 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00004 0.00003 -0.00002 -0.00003 0.00000 0.00004 0.00002 -0.00003 -0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00005 -0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00015 0.00011 0.00008 0.00009 0.00016 0.00005 -0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00006 -0.00002 -0.00008 -0.00008 -0.00005 -0.00007 -0.00002 -0.00004 -0.00004 -0.00004 -0.00004 -0.00019 -0.00009 -0.00007 0.00001 0.00001 0.00013 0.00004 0.00007 -0.00029 0.00000 0.00030 -0.00004 -0.00010 -0.00005 -0.00011 -0.00010 -0.00002 -0.00003 -0.00002 0.00015 0.00002 -0.00007 -0.00002 0.00000 0.00002 -0.00006 0.00012 -0.00009 -0.00021 0.00030 0.00011 -0.00011 0.00000 -0.00003 -0.00004 0.00003 0.00003 0.00002 -0.00001 0.00010 0.00017 -0.00009 -0.00088 -0.00079 -0.00078 0.00009 0.00005 0.00033 0.00098 0.00102 0.00087 0.00019 0.00024 0.00018 0.00119 0.00125 0.00007 0.00001 -0.00001 -0.00009 -0.00016 -0.00018 0.00001 -0.00006 -0.00008 0.00011 0.00011 0.00002 0.00002 0.00035 0.00034 0.00033 0.00034 0.00033 0.00032 -0.00005 -0.00006 -0.00001 -0.00017 -0.00002 -0.00008 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00004 -0.00002 0.00003 0.00000 0.00002 -0.00001 0.00003 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00009 0.00008 -0.00004 0.00011 -0.00014 0.00010 0.00000 -0.00008 0.00000 -0.00004 0.00001 0.00008 -0.00007 0.00001 0.00000 -0.00001 0.00018 0.00001 -0.00011 -0.00001 -0.00005 0.00012 0.00007 0.00001 -0.00004 -0.00008 -0.00008 0.00001 0.00003 -0.00005 0.00011 -0.00003 -0.00008 -0.00001 -0.00008 0.00004 0.00004 0.00001 0.00001 -0.00036 -0.00038 -0.00040 -0.00121 -0.00118 -0.00123 -0.00012 -0.00001 0.00003 0.00017 0.00011 0.00016 -0.00054 -0.00048 -0.00057 0.00065 0.00077 0.00006 0.00017 0.00011 -0.00010 0.00000 -0.00005 -0.00005 0.00005 -0.00001 0.00013 0.00012 0.00000 0.00000 -0.00007 -0.00008 -0.00010 -0.00006 -0.00007 -0.00009 -0.00015 0.00009 0.00009 -0.00009 0.00007 0.00008 0.00004 -0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00008 0.00001 -0.00007 -0.00006 -0.00006 -0.00005 -0.00004 -0.00001 -0.00005 -0.00004 -0.00004 -0.00010 -0.00002 -0.00010 0.00013 -0.00013 0.00023 0.00005 -0.00001 -0.00028 -0.00004 0.00031 0.00005 -0.00017 -0.00004 -0.00011 -0.00012 0.00016 -0.00003 -0.00014 0.00014 -0.00004 0.00005 0.00005 0.00002 -0.00002 -0.00013 0.00004 -0.00008 -0.00018 0.00025 0.00022 -0.00015 -0.00008 -0.00004 -0.00012 0.00007 0.00007 0.00003 0.00000 -0.00026 -0.00021 -0.00049 -0.00209 -0.00197 -0.00201 -0.00003 0.00004 0.00037 0.00116 0.00113 0.00103 -0.00035 -0.00024 -0.00039 0.00184 0.00202 0.00014 0.00017 0.00009 -0.00019 -0.00015 -0.00023 -0.00004 0.00000 -0.00008 0.00023 0.00024 0.00002 0.00002 0.00028 0.00026 0.00023 0.00028 0.00026 0.00023 2.70225 2.79740 2.78365 2.77899 2.75994 2.67570 2.89020 2.08379 2.08220 2.08092 2.08310 2.07987 2.08763 2.08091 2.09020 2.09248 2.55976 2.07140 2.85857 2.07503 2.09334 2.09291 2.08817 2.00363 2.00238 2.05664 1.94910 1.87050 1.87463 1.82814 1.98580 1.95343 1.91810 1.93822 1.89788 1.91210 1.90364 1.89338 1.92168 1.83076 1.93202 1.93302 1.91317 1.93210 1.83871 1.93632 1.94715 1.91835 1.90817 1.91376 2.10063 2.01147 2.16929 2.15137 2.06921 2.06250 1.94437 1.94218 1.94555 1.86489 1.87975 1.88354 -1.08017 0.91250 3.01434 -1.25818 2.94461 0.86000 -1.11132 -3.13006 1.01444 2.92164 0.84649 -1.29286 -2.94734 -0.87468 1.28490 -2.79455 0.40863 3.10766 0.98914 -1.09293 0.94113 -1.17739 3.02372 -1.12705 3.03761 0.95554 -3.07827 0.04701 -0.00411 3.12118 2.06584 -2.13814 -0.03449 -1.05951 1.01970 3.12336 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000018 0.004550 0.001355 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.177862e-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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 4 6 4 7 4 8 5 11 12 13 14 15 16 17 18 19 9 20 10 21 22 23 24 1.43 1.4803 1.473 1.4706 1.4605 1.4159 1.5294 1.1027 1.1018 1.1012 1.1023 1.1006 1.1048 1.1012 1.1061 1.1073 1.3546 1.0962 1.5127 1.0981 1.1078 1.1075 1.105 -DE/DX = -0.0001|-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 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 4 4 4 1 1 1 2 2 3 4 4 4 11 11 12 1 1 1 14 14 15 2 2 2 17 17 18 3 3 9 8 8 10 9 9 9 22 22 23 1 2 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 9 9 9 10 10 10 10 10 10 6 7 8 2 3 5 3 5 5 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 9 20 20 10 21 21 22 23 24 23 24 24 114.8053 114.7286 117.8428 111.6678 107.1792 107.3949 104.7419 113.7786 111.9398 109.9011 111.0343 108.7378 109.5649 109.0729 108.4888 110.1107 104.8852 110.6982 110.7619 109.6083 110.7031 105.3476 110.9402 111.5627 109.9144 109.3376 109.6482 120.3618 115.2594 124.2768 123.2516 118.5651 118.1769 111.4069 111.2858 111.4679 106.8463 107.6999 107.9189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 4 4 4 7 7 7 4 4 4 8 8 8 4 4 1 1 1 2 2 2 3 3 3 3 3 20 20 8 8 8 21 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 9 4 4 4 6 6 6 4 4 4 7 7 7 4 4 4 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 10 2 3 5 14 15 16 1 3 5 17 18 19 1 2 5 9 20 11 12 13 11 12 13 11 12 13 10 21 10 21 22 23 24 22 23 -61.8745 52.2942 172.7369 -71.9683 168.8267 49.3895 -63.6722 -179.3415 58.1024 167.3314 48.4356 -74.1347 -168.8501 -50.1015 73.6415 -160.221 23.2971 178.0482 56.6636 -62.6259 53.9339 -67.4508 173.2598 -64.5727 174.0426 54.7532 -176.3854 2.6799 -0.2364 178.829 118.3475 -122.5216 -1.9891 -60.7213 58.4097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 132.0731 AuxInfo=1/0/N:10,5,6,7,9,8,4,1,2,3/E:(3,4)(8,9)/CRV:5.3,6.3/rA:24OOOCCCCC3C3CHHHHHHHHHHHHHH/rB:;;s1s2s3;s4;s1;s2;s3;s8;s9;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.390395 0.000000 2.356254 2.394940 0.000000 1.445945 1.440514 1.449718 0.000000 2.368974 2.466512 2.404824 1.538934 0.000000 1.422315 2.860140 2.876901 2.400051 3.689201 0.000000 2.883485 1.420653 3.692976 2.422236 2.957450 3.404416 0.000000 3.599602 2.902354 1.353625 2.375955 2.840694 4.167854 4.230905 0.000000 4.661177 4.237798 2.363849 3.585065 3.819350 5.194475 5.557591 1.336066 0.000000 6.031515 5.240790 3.750353 4.822605 4.858729 6.595091 6.493981 2.494710 1.491979 0.000000 3.343459 2.683227 2.797572 2.198508 1.094975 4.556151 3.189755 2.702488 3.613601 4.358199 0.000000 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0.05993 -0.05189 -0.00399 -0.13762 0.08022 -0.23811 -0.14202 0.08065 0.20034 -0.19358 -0.28861 -0.64036 -0.54397 0.48285 0.00576 -0.11738 -0.25436 -0.24960 0.03108 0.08784 0.27917 0.62394 -0.58529 0.32063 -0.10723 -0.06587 -0.02517 0.04367 0.01100 0.01521 -0.00301 0.00103 -0.00197 0.00901 0.00783 -0.01029 -0.00216 0.00112 0.00138 0.00005 -0.00010 0.00003 0.00038 0.00012 0.00136 -0.00018 0.00031 -0.00041 0.00354 -0.00196 -0.00267 -0.00179 -0.00253 0.00131 -0.00477 -0.01265 0.01895 0.02267 -0.03140 0.01533 -0.02620 0.01350 -0.02054 0.04847 -0.04536 -0.01147 -0.01963 -0.00577 -0.01537 -0.01582 -0.04032 -0.16625 -0.06368 0.02035 0.05953 0.01245 -0.00968 0.00325 -0.00395 0.00329 0.02289 0.01175 -0.16786 0.24284 -0.03222 -0.86698 0.29920 -0.28135 -0.07715 0.02692 0.00529 0.07845 1.31500 -0.71122 -0.88706 -0.03064 0.03212 0.60038 0.35104 -0.06241 -0.25417 -0.47976 -0.08306 -0.32334 -0.68673 0.22642 0.06549 -0.58198 -0.64089 -0.68162 -0.95389 0.00998 0.22142 0.17591 0.20914 -0.51781 0.24978 -0.49726 -0.18060 -0.63193 -0.63849 0.06681 0.02369 0.28905 -0.35472 -0.00606 0.12302 -0.01101 0.04150 -0.28038 0.41814 0.43053 -1.07399 0.95783 0.18873 0.12967 -0.09257 0.35125 0.44476 1.13821 1.16164 -0.70853 -0.13155 0.20809 0.25325 0.29866 -0.04703 -0.10992 -0.31574 -0.87636 0.86752 -0.90338 -0.28184 0.78676 0.08156 -0.07804 -0.01200 -0.06294 0.01010 -0.00538 0.01220 -0.08629 -0.07805 0.10878 0.00773 -0.00356 -0.00486 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 H 1S 2S 12 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|12 H 1S|2S|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 1.13234 0.85935 0.94384 0.90300 1.15643 1.14111 1.13956 0.33818 0.29598 0.34533 1.13226 0.85948 0.93579 0.89204 1.12894 1.14968 1.17883 0.29229 0.30072 0.38183 1.13223 0.85945 0.94033 0.88070 0.98502 1.17553 1.31290 0.13523 0.35865 0.45182 1.17469 0.81394 0.77768 0.37170 0.75142 0.77875 0.85064 0.03046 0.04772 0.07039 1.17417 0.81426 0.72790 0.68217 0.94002 0.92568 0.87720 0.21641 0.23381 0.16210 1.17425 0.81431 0.74663 0.66209 0.95794 0.89589 0.82290 0.20296 0.15354 0.11212 1.17427 0.81433 0.74846 0.66490 0.80077 0.89686 0.97444 0.09992 0.15046 0.21034 1.17437 0.81412 0.77374 0.37231 0.84939 0.89788 0.84562 -0.02946 0.19025 0.22341 1.17433 0.81425 0.74660 0.46375 0.90155 0.91235 0.81338 0.02719 0.10928 0.23921 1.17419 0.81437 0.72925 0.68966 0.89941 0.91393 0.92779 0.17602 0.19170 0.21375 0.51172 0.25663 0.51234 0.24765 0.50816 0.22844 0.51543 0.24000 0.51770 0.25318 0.51869 0.25977 0.51648 0.24789 0.51649 0.24837 0.52012 0.25698 0.52247 0.22149 0.51742 0.24774 0.51313 0.26156 0.51334 0.26360 0.51438 0.26792 -0.9773 -1.7148 0.0906 1.9758 -53.5114 -57.7481 -63.5910 1.3185 3.2821 -1.9393 4.7721 0.5354 -5.3075 1.3185 3.2821 -1.9393 -5.6545 6.7049 1.5712 -10.9197 0.9377 -9.7873 -1.2287 0.4120 -4.1478 4.4261 -1732.4716 -446.3818 -269.3821 19.0094 17.2321 3.7734 9.7291 -1.3471 10.9265 -343.6811 -349.2995 -121.7942 4.3283 7.3083 8.3933 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0731 AuxInfo=1/0/N:10,5,6,7,9,8,4,1,2,3/E:(3,4)(8,9)/CRV:5.3,6.3/rA:24OOOCCCCC3C3CHHHHHHHHHHHHHH/rB:;;s1s2s3;s4;s1;s2;s3;s8;s9;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.402136 0.000000 2.326305 2.323250 0.000000 1.430045 1.472998 1.460456 0.000000 2.385756 2.515055 2.478134 1.529410 0.000000 1.480270 2.946005 2.760708 2.452023 3.757367 0.000000 2.969907 1.470625 3.688199 2.478873 3.013903 3.628140 0.000000 3.641840 2.746197 1.415879 2.463574 3.135716 4.026928 4.157184 0.000000 4.728447 4.093386 2.403860 3.690227 4.208107 4.982155 5.511291 1.354599 0.000000 6.130015 5.100473 3.819164 4.974079 5.370505 6.367999 6.443544 2.523959 1.512712 0.000000 3.347400 2.736757 2.776456 2.168683 1.102700 4.597790 3.288695 2.902926 3.901828 4.823073 0.000000 2.628924 2.855845 3.430436 2.182403 1.101850 4.069720 2.788633 4.144515 5.281487 6.406532 1.801047 0.000000 2.642013 3.439788 2.681656 2.152598 1.101167 3.992072 4.042504 3.460564 4.273368 5.522518 1.795017 1.787786 0.000000 2.128019 3.500686 2.545226 2.823581 4.120638 1.102341 4.467851 3.774085 4.472265 5.886918 4.880400 4.658323 4.160251 0.000000 2.059026 3.830312 3.795016 3.333057 4.443071 1.100618 4.206988 5.105926 6.038668 7.447801 5.392494 4.552959 4.591633 1.812920 0.000000 2.137226 2.564274 2.996692 2.666652 4.115925 1.104770 3.199924 3.999972 5.039757 6.280486 4.795853 4.400159 4.590120 1.803622 1.814277 0.000000 3.845537 2.057312 4.371516 3.368395 4.049542 4.188901 1.101167 4.653029 5.973905 6.752072 4.191587 3.873052 5.090791 5.015631 4.752302 3.496839 0.000000 2.602746 2.132837 4.012655 2.680340 3.231238 3.227532 1.106127 4.786527 6.124083 7.209510 3.810551 2.797993 4.108192 4.223328 3.541687 2.945036 1.807166 0.000000 3.561846 2.141470 4.137576 2.883776 2.841564 4.500817 1.107326 4.455631 5.778786 6.614216 2.897723 2.421876 3.914803 5.294450 5.066455 4.217742 1.801742 1.809248 0.000000 3.952432 2.350412 2.128578 2.623312 3.220541 4.400852 3.626278 1.096163 2.170030 2.824339 2.777745 4.076846 3.837756 4.378445 5.474051 4.151004 3.972244 4.451737 3.841775 0.000000 4.800425 4.698636 2.608532 4.014579 4.530610 4.965398 6.130249 2.112614 1.098063 2.250049 4.415084 5.622626 4.346926 4.267798 5.943536 5.212908 6.680056 6.591888 6.451290 3.119652 0.000000 6.735616 5.745168 4.436213 5.691163 6.276663 6.749548 7.126979 3.245136 2.176861 1.107776 5.816810 7.315537 6.420953 6.165044 7.816441 6.599488 7.336935 7.867633 7.416698 3.575459 2.637423 0.000000 6.766997 5.885458 4.480527 5.601439 5.743446 7.143889 7.183912 3.266145 2.175170 1.107545 5.115859 6.787880 5.755268 6.638142 8.199432 7.167536 7.578174 7.941185 7.230418 3.614939 2.622250 1.779033 0.000000 6.271055 4.840269 4.073638 4.994506 5.352397 6.573502 6.061265 2.662194 2.175529 1.105030 4.670452 6.299618 5.700889 6.256796 7.671583 6.342598 6.254743 6.943618 6.158196 2.504620 3.149155 1.786786 1.789090 0.000000 2.0212084 0.7112058 0.6467307 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3736 LenP2D= 12897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.36D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -499.861834961129 -499.925229920766 -0.063394959637 -500.090948722520 -0.165718801754 -500.103892947637 -0.012944225117 -500.112978995347 -0.009086047710 -500.114046887038 -0.001067891690 -500.114062659283 -0.000015772245 -500.114064747980 -0.000002088697 -500.114124144604 -0.000059396624 -500.114124240346 -0.000000095742 -500.114124283448 -0.000000043102 -500.114124317784 -0.000000034337 -500.114124318789 -0.000000001005 -500.114124318826 -0.000000000037 -500.114124318845 -0.000000000019 -500.114124318842 0.000000000003 -500.114124319 16 4.983564327576e+02 -2.337370655769e+03 7.551418833034e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227718. IVT= 69542 IEndB= 69542 NGot= 2818572288 MDV= 2784417851 LenX= 2784417851 LenY= 2784401026 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.84511006e-01 -6.74657118e-01 3.56362702e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012054757 -0.014366699 0.014480521 0.028959140 0.018799432 -0.023530211 -0.040368269 0.026168007 -0.011875147 -0.005444718 -0.005542036 0.044486601 -0.007232476 -0.003969286 0.006683318 -0.007484199 0.018110543 -0.016972424 -0.014642343 -0.013014383 0.002114732 0.017689785 -0.022415108 -0.007113680 0.008034251 0.007029679 0.003386486 0.000318253 -0.000467078 -0.002585284 0.004687386 -0.002358731 -0.003650524 -0.005316121 -0.000382269 0.000633894 0.001758811 0.004452724 -0.000724929 0.005446236 0.003342930 -0.005291394 -0.003859613 0.002104721 0.005379836 -0.001415901 -0.003970240 -0.008706790 0.001784951 -0.001098912 -0.006561881 -0.006463316 0.004147457 0.004783004 -0.001998957 -0.006421399 0.007991172 0.000777730 -0.012173698 -0.005045708 -0.000703777 0.007579050 0.003045671 0.008059918 0.001474863 -0.004420859 0.006697435 -0.001114246 0.005793244 -0.001338964 -0.005915319 -0.002299648 0.044486601 0.011764739 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -500.129819565275 -500.129835831622 -0.000016266347 -500.129835633558 0.000000198064 -500.129835883975 -0.000000250417 -500.129835885566 -0.000000001591 -500.129835887193 -0.000000001627 -500.129835887228 -0.000000000035 -500.129835887231 -0.000000000003 -500.129835887 8 4.977453994818e+02 -2.322285349944e+03 7.481827387415e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227718. IVT= 69542 IEndB= 69542 NGot= 2818572288 MDV= 2784417851 LenX= 2784417851 LenY= 2784401026 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 -18.779108 -18.771953 -18.771696 -10.051624 -9.941228 -9.935384 -9.928672 -9.892818 -9.887504 -9.886592 -1.002085 -0.926426 -0.914428 -0.709527 -0.685156 -0.635123 -0.617218 -0.608539 -0.527354 -0.494727 -0.470594 -0.459438 -0.430206 -0.398501 -0.395080 -0.378253 -0.375360 -0.372040 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O 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 H 1S 2S 12 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|12 H 1S|2S|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 1.13238 0.85934 0.94484 0.90709 1.17040 1.10675 1.14266 0.37677 0.28386 0.34759 1.13239 0.85935 0.94320 0.91119 1.12362 1.13912 1.15068 0.34043 0.30959 0.37845 1.13232 0.85939 0.94168 0.90757 0.98172 1.16029 1.29592 0.17091 0.38089 0.45739 1.17474 0.81393 0.78278 0.36517 0.73592 0.77192 0.85877 0.03379 0.03936 0.07643 1.17418 0.81430 0.72806 0.68419 0.93908 0.92719 0.87051 0.21157 0.21812 0.14656 1.17436 0.81430 0.74807 0.67620 0.97130 0.86416 0.79461 0.20635 0.14843 0.11484 1.17436 0.81435 0.74732 0.67580 0.78863 0.87526 0.96909 0.10953 0.14787 0.21515 1.17450 0.81419 0.77488 0.40803 0.82654 0.88744 0.82270 -0.03069 0.17444 0.22668 1.17438 0.81427 0.74637 0.48883 0.88903 0.90364 0.81046 0.02621 0.11491 0.23162 1.17423 0.81440 0.72690 0.70445 0.89036 0.90976 0.91631 0.17893 0.19959 0.21302 0.50765 0.26261 0.50896 0.25756 0.50566 0.23851 0.51106 0.24151 0.51452 0.26457 0.51055 0.25711 0.51325 0.25410 0.51061 0.25464 0.51403 0.26907 0.51055 0.23184 0.51198 0.25959 0.50791 0.26927 0.50839 0.27101 0.51038 0.27240 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 O O O C C C C C C C H H H H H H H H H H H H H H -0.271679 -0.288031 -0.288075 0.347192 -0.713756 -0.512606 -0.517349 -0.078719 -0.199726 -0.727952 0.229739 0.233475 0.255827 0.247425 0.220918 0.232339 0.232644 0.234748 0.216899 0.257614 0.228431 0.222821 0.220601 0.217221 0.00000 -3.32991024e-01 -6.34710077e-01 -1.03832156e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8464 -1.6133 -0.2639 1.8408 -55.0158 -57.0778 -61.9721 1.9786 2.3915 -2.2252 3.0061 0.9441 -3.9502 1.9786 2.3915 -2.2252 3.6541 10.0823 -8.1456 -10.2674 -0.1437 -14.6768 -3.2455 0.6811 -8.1314 5.1505 -1692.8519 -475.3125 -319.4876 5.8281 57.9368 -9.0022 11.4819 43.7336 16.3970 -345.1622 -351.0396 -135.3414 0.0345 24.3132 4.1210 0 -500.1298359 6.819E-9 2.653E-5 2.2349874,0.7019077,-2.9368952,1.4710714,1.7779904,-1.6544025 C01 [X(C7H14O3)] -0.332991 -0.6347101 -0.1038322 @ 0.000074087 -0.000010601 0.000004464 -0.000049931 -0.000088058 -0.000011484 -0.000006822 0.000005383 -0.000009677 -0.000082522 0.000065925 0.000002502 0.000027776 0.000018969 -0.000029000 0.000014561 -0.000037453 -0.000016812 0.000051154 0.000073696 0.000022502 0.000029607 0.000016866 0.000020113 -0.000016681 -0.000046425 -0.000008513 0.000025346 0.000010480 -0.000010334 -0.000009734 -0.000007116 0.000002035 0.000014503 -0.000016309 0.000028700 -0.000001404 -0.000006215 0.000014022 -0.000013837 0.000009745 0.000014397 0.000006588 0.000011708 -0.000012153 -0.000011416 0.000011713 0.000019246 -0.000013945 -0.000014761 0.000005123 0.000009773 -0.000018340 -0.000009031 -0.000003016 0.000003676 -0.000019231 -0.000016128 0.000018853 -0.000004308 0.000000239 -0.000005251 0.000001496 -0.000014039 -0.000007792 0.000001813 -0.000020167 0.000004049 -0.000008164 0.000006006 0.000007258 0.000002296 132.0731 AuxInfo=1/0/N:10,5,6,7,9,8,4,1,2,3/E:(3,4)(8,9)/CRV:5.3,6.3/rA:24OOOCCCCC3C3CHHHHHHHHHHHHHH/rB:;;s1s2s3;s4;s1;s2;s3;s8;s9;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000144166 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 132.0731 0 1 AuxInfo=1/0/N:10,5,6,7,9,8,4,1,2,3/E:(3,4)(8,9)/CRV:5.3,6.3/rA:24OOOCCCCC3C3CHHHHHHHHHHHHHH/rB:;;s1s2s3;s4;s1;s2;s3;s8;s9;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24472.inp" -scrdir="/scratch/" chk=000144166-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 000144166 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000136 0.000038 0.020363 0.006120 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.464690e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 576.2273678618 128 296 128 40 40 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 24 24 24 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 0 132.0731 AuxInfo=1/0/N:10,5,6,7,9,8,4,1,2,3/E:(3,4)(8,9)/CRV:5.3,6.3/rA:24OOOCCCCC3C3CHHHHHHHHHHHHHH/rB:;;s1s2s3;s4;s1;s2;s3;s8;s9;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.402136 0.000000 2.326305 2.323251 0.000000 1.430045 1.472998 1.460456 0.000000 2.385756 2.515055 2.478134 1.529410 0.000000 1.480270 2.946005 2.760708 2.452023 3.757368 0.000000 2.969906 1.470625 3.688200 2.478874 3.013903 3.628140 0.000000 3.641839 2.746196 1.415879 2.463574 3.135716 4.026928 4.157184 0.000000 4.728447 4.093386 2.403860 3.690226 4.208107 4.982155 5.511291 1.354600 0.000000 6.130015 5.100473 3.819164 4.974079 5.370505 6.368000 6.443545 2.523960 1.512713 0.000000 3.347400 2.736757 2.776456 2.168683 1.102700 4.597790 3.288695 2.902926 3.901828 4.823074 0.000000 2.628924 2.855844 3.430436 2.182403 1.101850 4.069720 2.788633 4.144514 5.281487 6.406532 1.801047 0.000000 2.642014 3.439788 2.681656 2.152598 1.101167 3.992072 4.042504 3.460564 4.273367 5.522518 1.795017 1.787786 0.000000 2.128020 3.500687 2.545226 2.823581 4.120638 1.102341 4.467852 3.774084 4.472265 5.886918 4.880401 4.658323 4.160251 0.000000 2.059027 3.830312 3.795016 3.333057 4.443071 1.100618 4.206988 5.105926 6.038668 7.447802 5.392494 4.552959 4.591633 1.812920 0.000000 2.137226 2.564274 2.996692 2.666652 4.115925 1.104771 3.199924 3.999972 5.039757 6.280486 4.795853 4.400159 4.590120 1.803623 1.814278 0.000000 3.845536 2.057312 4.371516 3.368394 4.049542 4.188901 1.101167 4.653029 5.973905 6.752073 4.191586 3.873051 5.090791 5.015631 4.752301 3.496838 0.000000 2.602745 2.132837 4.012655 2.680340 3.231238 3.227531 1.106127 4.786526 6.124083 7.209510 3.810551 2.797994 4.108192 4.223328 3.541687 2.945035 1.807165 0.000000 3.561846 2.141470 4.137577 2.883776 2.841564 4.500817 1.107326 4.455631 5.778786 6.614217 2.897722 2.421875 3.914803 5.294450 5.066455 4.217742 1.801742 1.809248 0.000000 3.952432 2.350412 2.128578 2.623312 3.220541 4.400852 3.626278 1.096163 2.170031 2.824339 2.777745 4.076846 3.837756 4.378445 5.474052 4.151004 3.972245 4.451737 3.841776 0.000000 4.800425 4.698636 2.608532 4.014579 4.530610 4.965398 6.130249 2.112615 1.098063 2.250050 4.415084 5.622626 4.346926 4.267798 5.943537 5.212909 6.680056 6.591888 6.451290 3.119652 0.000000 6.735616 5.745168 4.436212 5.691163 6.276663 6.749548 7.126979 3.245137 2.176862 1.107776 5.816811 7.315537 6.420953 6.165043 7.816441 6.599488 7.336935 7.867632 7.416698 3.575459 2.637422 0.000000 6.766997 5.885458 4.480526 5.601439 5.743446 7.143889 7.183912 3.266145 2.175170 1.107545 5.115859 6.787880 5.755268 6.638142 8.199432 7.167536 7.578174 7.941185 7.230418 3.614939 2.622250 1.779033 0.000000 6.271055 4.840269 4.073638 4.994506 5.352397 6.573502 6.061265 2.662195 2.175529 1.105030 4.670452 6.299617 5.700889 6.256796 7.671584 6.342598 6.254743 6.943617 6.158196 2.504619 3.149156 1.786786 1.789090 0.000000 C7H14O3 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 0 132.0731 AuxInfo=1/0/N:10,5,6,7,9,8,4,1,2,3/E:(3,4)(8,9)/CRV:5.3,6.3/rA:24OOOCCCCC3C3CHHHHHHHHHHHHHH/rB:;;s1s2s3;s4;s1;s2;s3;s8;s9;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.0212084 0.7112058 0.6467307 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= 3916 NPrTT= 19558 LenC2= 3736 LenP2D= 12897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.36D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -499.895926311383 -499.952242734575 -0.056316423191 -500.106329504456 -0.154086769882 -500.118415924475 -0.012086420018 -500.128425187653 -0.010009263178 -500.129687801771 -0.001262614117 -500.129711979496 -0.000024177726 -500.129714157611 -0.000002178115 -500.129783430265 -0.000069272654 -500.129783596682 -0.000000166417 -500.129783676356 -0.000000079675 -500.129783729122 -0.000000052766 -500.129783733144 -0.000000004022 -500.129783733244 -0.000000000100 -500.129783733275 -0.000000000031 -500.129783733263 0.000000000012 -500.129783733 16 4.977456610867e+02 -2.322285957230e+03 7.481831445483e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227678. IVT= 69502 IEndB= 69502 NGot= 939524096 MDV= 905369699 LenX= 905369699 LenY= 905352874 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= 8256 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35165236. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.69D-15 1.33D-09 XBig12= 1.47D+02 8.99D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.69D-15 1.33D-09 XBig12= 4.06D+01 2.11D+00. 72 vectors produced by pass 2 Test12= 4.69D-15 1.33D-09 XBig12= 9.66D-02 3.49D-02. 72 vectors produced by pass 3 Test12= 4.69D-15 1.33D-09 XBig12= 1.62D-05 4.81D-04. 32 vectors produced by pass 4 Test12= 4.69D-15 1.33D-09 XBig12= 5.50D-10 2.34D-06. 3 vectors produced by pass 5 Test12= 4.69D-15 1.33D-09 XBig12= 3.75D-14 1.82D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 323 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.367 3.905 81.888 1.405 1.831 70.897 181.910 10.806 125.915 0.889 8.201 108.092 (Enter /mnt/data/applications/G09/g09/l716.exe) PT687.400S 2017-07-19T04:53:09.000+02:00 -18.77909 -18.77195 -18.77168 -10.05161 -9.94123 -9.93537 -9.92867 -9.89281 -9.88749 -9.88659 -1.00208 -0.92642 -0.91442 -0.70952 -0.68515 -0.63512 -0.61722 -0.60854 -0.52735 -0.49472 -0.47059 -0.45943 -0.43020 -0.39849 -0.39508 -0.37825 -0.37536 -0.37204 -0.35687 -0.35455 -0.34193 -0.33751 -0.31417 -0.30329 -0.29757 -0.27421 -0.26703 -0.22845 -0.22178 -0.17983 0.00039 0.05124 0.06005 0.08062 0.09766 0.10769 0.11773 0.12773 0.13559 0.13741 0.14379 0.14935 0.15472 0.16381 0.17147 0.17313 0.17880 0.18154 0.19467 0.20439 0.21544 0.22146 0.24198 0.24743 0.25235 0.26761 0.27535 0.28777 0.29803 0.30135 0.31439 0.32572 0.33080 0.35435 0.36817 0.37387 0.38855 0.40262 0.41513 0.42409 0.44817 0.49233 0.53339 0.56737 0.58297 0.62371 0.70088 0.72194 0.75317 0.77875 0.80038 0.85976 0.87847 0.89472 0.91126 0.92016 0.94458 0.97617 0.99424 1.05313 1.05691 1.06468 1.07130 1.08825 1.10555 1.11182 1.13033 1.13254 1.13926 1.17513 1.19539 1.24234 1.29051 1.30730 1.33253 1.65633 1.71425 1.87557 22.37280 22.41853 22.52094 22.56044 22.60184 22.62044 22.70679 41.52139 41.54611 41.60460 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 O O O C C C C C C C H H H H H H H H H H H H H H -0.271699 -0.288128 -0.288142 0.347410 -0.713669 -0.512601 -0.517313 -0.078762 -0.199679 -0.727941 0.229708 0.233435 0.255793 0.247419 0.220904 0.232334 0.232649 0.234730 0.216887 0.257609 0.228421 0.222815 0.220598 0.217221 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O C C C C C C C -0.271699 -0.288128 -0.288142 0.347410 0.005267 0.188056 0.166953 0.178847 0.028742 -0.067306 0.00000 -3.36697973e-01 -6.19515888e-01 -1.65547249e-01 1.20367237e+02 3.90480273e+00 8.18879477e+01 1.40499418e+00 1.83140651e+00 7.08966012e+01 -21.5710 -13.7712 -0.0011 -0.0010 -0.0009 5.9315 46.0220 67.4142 88.4655 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.7051 67.3993 88.4563 95.0710 107.6061 146.5467 170.3928 189.0303 213.8951 230.1110 252.2654 265.7020 316.9389 348.5562 377.0856 402.0373 500.2192 584.4299 598.1800 696.8327 790.4128 826.6812 849.9655 926.2893 939.8878 987.0139 996.6641 1039.6334 1085.0496 1104.6388 1111.6982 1117.3946 1121.5173 1127.5213 1156.0265 1158.7090 1205.2554 1267.2768 1288.8551 1384.0989 1399.1577 1417.6700 1427.1006 1450.6627 1452.0993 1460.7618 1462.7240 1470.4073 1476.5361 1479.8292 1485.4529 1685.3130 2962.0985 2963.8242 2992.3363 3012.1121 3034.2878 3055.2979 3070.9372 3095.8722 3110.3659 3115.6287 3124.0764 3125.1490 3126.5004 3139.0312 3.3719 1.6209 2.7555 1.3337 2.0411 1.3524 1.5729 1.2651 1.8210 1.7005 2.6863 2.4697 3.6927 4.2875 3.3223 3.9837 4.8415 4.4171 4.2356 5.1035 1.6793 2.8719 2.7543 1.5819 1.0835 7.9782 8.6855 1.4558 2.8703 1.9604 1.4172 1.4004 1.7429 2.3921 1.4798 1.9025 4.2281 1.3562 1.1856 1.2548 1.2331 1.1324 1.1349 1.0539 1.0506 1.0531 1.0475 1.0546 1.0584 1.0490 1.0503 5.9028 1.0361 1.0321 1.0295 1.0356 1.0978 1.1027 1.0980 1.1033 1.1011 1.1007 1.0999 1.0931 1.1047 1.0920 0.0042 0.0043 0.0127 0.0071 0.0139 0.0171 0.0269 0.0266 0.0491 0.0531 0.1007 0.1027 0.2185 0.3069 0.2783 0.3794 0.7138 0.8889 0.8929 1.4601 0.6181 1.1564 1.1724 0.7997 0.5639 4.5793 5.0833 0.9271 1.9910 1.4094 1.0320 1.0302 1.2916 1.7918 1.1651 1.5049 3.6187 1.2833 1.1604 1.4164 1.4223 1.3409 1.3619 1.3067 1.3052 1.3240 1.3204 1.3434 1.3595 1.3535 1.3655 9.8780 5.3560 5.3419 5.4313 5.5357 5.9552 6.0646 6.1009 6.2301 6.2762 6.2951 6.3248 6.2902 6.3625 6.3398 1.9437 1.5914 3.6762 2.9018 2.5629 2.3540 5.5840 1.9225 0.6436 7.3974 4.3461 0.6827 4.4607 3.3284 6.9938 7.4210 2.9942 5.2111 3.1656 17.0089 23.5730 68.0253 109.4270 4.7757 76.7758 118.3787 103.5704 4.6087 304.8267 61.0722 33.9189 7.1008 130.2207 114.5081 22.9341 122.9395 89.9715 5.1932 5.5009 43.1858 7.2797 11.8691 9.7151 3.3423 4.8328 6.8965 13.1882 9.6113 13.0940 11.4919 9.7927 63.6041 67.3693 53.5139 44.3661 7.3899 33.2021 44.8334 27.5161 29.8995 20.7967 21.5328 9.3270 17.9554 29.6415 22.8789 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.00 -0.05 0.07 -0.04 0.06 0.00 -0.06 0.19 -0.03 -0.03 0.06 -0.19 -0.01 0.07 0.15 0.00 -0.06 0.03 0.03 -0.08 0.00 -0.03 0.11 0.00 0.05 -0.10 -0.02 0.07 -0.19 -0.20 -0.02 0.16 -0.21 0.00 -0.04 -0.27 -0.01 0.09 0.13 0.00 0.06 0.13 0.00 -0.20 0.28 0.00 -0.05 0.13 0.03 -0.08 0.04 0.09 -0.19 -0.11 0.03 -0.07 -0.01 -0.09 0.23 0.01 0.11 -0.22 -0.15 0.02 -0.32 0.10 0.19 -0.26 -0.03 0.01 -0.05 -0.01 0.01 -0.02 0.02 0.00 0.02 0.00 0.01 0.06 -0.01 0.01 0.02 -0.04 0.03 0.03 0.02 -0.01 -0.04 0.05 -0.04 0.02 -0.02 0.05 -0.10 0.00 -0.07 0.11 -0.02 0.01 -0.08 -0.03 0.03 0.05 -0.04 0.03 0.01 -0.06 0.04 0.02 0.04 -0.03 -0.05 0.03 0.02 -0.05 0.01 -0.03 -0.03 0.07 -0.05 0.02 0.03 -0.06 0.01 0.08 -0.03 0.03 -0.05 0.21 -0.40 0.03 -0.23 0.44 0.04 0.24 0.15 -0.07 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