Gaussian 09 GINC-KIMIK2026 CBGUSER 000168886 EM64L-G09RevD.01 8-Sep-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 134.0691 0 1 AuxInfo=1/0/N:7,8,5,9,6,10,4,1,2,3/E:(1,2)(9,10)/CRV:6.3,7.4,9.1,10.1/rA:23OO1O1N4CCCCCC3HHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s1s5;s2s3s6;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2987.inp" -scrdir="/scratch/" chk=000168886.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000168886 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 23 10 10 5 6 7 8 9 11 12 10 13 14 15 16 17 18 19 20 21 22 1.4214 0.9724 1.2619 1.2645 1.5218 1.5219 1.522 1.5219 1.516 1.0961 1.0967 1.5225 1.0974 1.0974 1.0945 1.0946 1.0929 1.095 1.0927 1.094 1.0913 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 5 6 6 7 4 4 4 9 9 11 4 4 4 10 10 13 4 4 4 15 15 16 4 4 4 18 18 19 1 1 1 5 5 21 2 2 3 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 23 6 7 8 7 8 8 9 11 12 11 12 12 10 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 5 21 22 21 22 22 3 6 6 107.5449 109.4819 109.4754 109.463 109.4658 109.4678 109.4735 109.2756 109.0709 108.3986 110.8272 111.278 107.9281 115.8169 107.4838 106.7811 108.54 110.4211 107.4679 109.2515 108.7181 110.0449 108.2482 109.1001 111.4345 107.9262 110.5064 108.7883 108.3406 109.8345 111.3811 109.5611 105.2828 106.7635 113.0507 113.1886 108.5146 129.475 116.2731 114.2519 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 11 11 11 12 12 12 4 4 13 13 14 14 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 5 21 22 9 11 12 9 11 12 9 11 12 10 13 14 10 13 14 10 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 1 21 22 1 21 22 1 21 22 2 3 2 3 2 3 -59.6557 178.4839 63.2633 178.7414 -59.9638 57.3097 -61.2562 60.0386 177.3122 58.7441 -179.9611 -62.6875 60.0068 -178.4785 -63.4104 -60.0015 61.5131 176.5812 -179.9989 -58.4842 56.5839 79.4371 -162.6233 -40.3234 -160.5506 -42.6111 79.6889 -40.5567 77.3828 -160.3172 169.235 -72.4651 50.1083 49.2291 167.529 -69.8976 -70.7635 47.5363 170.1098 -178.4467 -61.3692 62.528 61.3296 178.4071 -57.6956 -58.7752 58.3023 -177.8005 60.1105 -119.8011 -60.8378 119.2506 -178.3991 1.6893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 138 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 23 23 23 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= 3741 NPrTT= 18777 LenC2= 3613 LenP2D= 12875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 4.81D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00244 0.00332 0.00413 0.00566 0.01269 0.01401 0.03395 0.04187 0.04514 0.04722 0.05148 0.05374 0.05431 0.05617 0.05667 0.05815 0.05849 0.06018 0.06231 0.06977 0.08986 0.09537 0.11551 0.12325 0.13482 0.13641 0.14282 0.14990 0.15767 0.15957 0.16010 0.16027 0.16126 0.16460 0.17149 0.21517 0.22544 0.24069 0.25448 0.26685 0.29935 0.30257 0.30695 0.30991 0.32505 0.33356 0.33919 0.34005 0.34063 0.34213 0.34257 0.34304 0.34329 0.34440 0.34456 0.34551 0.34629 0.42980 0.52641 0.55456 0.73053 0.75281 RFO step: Lambda=-4.83733510D-07. 1 2 0.00082620 0.00000045 0.00000034 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.77185 1.87338 2.45840 2.41412 2.91846 2.96006 2.88623 2.86870 2.91132 2.09606 2.08730 3.00239 2.08635 2.08672 2.08013 2.08222 2.08496 2.08128 2.08140 2.08089 2.08423 2.09439 1.91129 1.87615 1.93618 1.93600 1.89048 1.90375 1.91994 2.02256 1.80811 1.86018 1.94337 1.90675 1.91845 2.02787 1.86008 1.86100 1.90142 1.90362 1.90693 1.91215 1.88767 1.85621 1.91839 1.96576 1.92121 1.89809 1.92188 1.90200 1.91091 1.91286 1.91794 1.88669 1.81415 1.93888 1.97168 1.94655 1.90194 2.29796 2.05294 1.93227 -1.15418 3.02981 0.98687 -3.04153 -0.90784 1.11603 -0.97760 1.15608 -3.10323 1.16174 -2.98776 -0.96389 1.07078 -3.09028 -1.05490 -1.02244 1.09969 3.13506 -3.11196 -0.98983 1.04555 1.16730 -3.02503 -0.96186 -3.06067 -0.96981 1.09336 -0.98133 1.10952 -3.11049 3.07057 -1.11877 0.98615 1.00732 3.10117 -1.07710 -1.06388 1.02997 3.13489 -3.02660 -1.02911 1.12024 1.19628 -3.08941 -0.94007 -0.92596 1.07153 -3.06231 -0.05668 3.09030 -2.15674 0.99024 2.04628 -1.08992 -0.00004 0.00001 0.00035 -0.00022 0.00002 -0.00002 -0.00013 -0.00001 0.00004 -0.00002 -0.00001 0.00005 0.00003 0.00002 0.00003 0.00001 -0.00007 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00004 -0.00003 0.00002 0.00001 0.00003 0.00003 -0.00006 0.00001 0.00002 0.00001 -0.00006 -0.00001 0.00003 -0.00007 0.00003 0.00000 0.00004 0.00003 -0.00003 -0.00004 -0.00004 -0.00006 0.00004 0.00006 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00006 0.00002 0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00001 0.00004 -0.00001 0.00004 -0.00001 -0.00006 -0.00001 -0.00003 0.00000 -0.00002 -0.00005 -0.00002 -0.00004 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00004 0.00000 -0.00005 0.00000 -0.00003 0.00000 0.00008 -0.00003 0.00000 -0.00008 0.00003 -0.00003 0.00002 -0.00002 -0.00001 -0.00001 0.00006 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00008 0.00005 0.00006 0.00005 -0.00006 -0.00002 0.00002 0.00009 0.00004 0.00003 -0.00006 -0.00013 0.00000 -0.00002 -0.00007 0.00002 0.00012 -0.00006 -0.00008 -0.00003 0.00000 0.00001 -0.00009 0.00019 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00004 0.00000 0.00004 0.00000 -0.00008 0.00006 0.00002 0.00002 0.00002 0.00004 -0.00055 -0.00043 -0.00051 -0.00051 -0.00039 -0.00047 -0.00046 -0.00034 -0.00042 -0.00092 -0.00091 -0.00102 -0.00097 -0.00096 -0.00107 -0.00093 -0.00092 -0.00103 -0.00079 -0.00085 -0.00064 -0.00083 -0.00088 -0.00068 -0.00089 -0.00094 -0.00074 -0.00094 -0.00097 -0.00094 -0.00084 -0.00087 -0.00084 -0.00085 -0.00087 -0.00085 0.00006 0.00007 0.00009 -0.00010 -0.00009 -0.00006 0.00008 0.00009 0.00012 0.00154 0.00145 0.00156 0.00147 0.00155 0.00146 -0.00001 0.00005 0.00053 -0.00032 0.00003 0.00014 -0.00051 -0.00001 0.00018 -0.00004 -0.00002 0.00030 0.00009 0.00007 0.00008 0.00006 -0.00021 0.00000 0.00009 -0.00005 0.00008 0.00000 -0.00026 0.00019 0.00007 -0.00021 0.00015 0.00026 -0.00043 -0.00009 -0.00003 0.00013 -0.00076 0.00001 0.00083 -0.00043 0.00027 -0.00026 0.00038 0.00021 -0.00018 -0.00016 -0.00028 -0.00042 0.00023 0.00062 -0.00006 0.00017 0.00000 -0.00002 -0.00001 0.00002 -0.00016 -0.00022 -0.00007 0.00020 0.00010 -0.00013 0.00013 -0.00007 -0.00027 0.00033 -0.00038 -0.00036 -0.00056 0.00101 -0.00002 0.00096 0.00134 0.00032 0.00129 0.00070 -0.00032 0.00065 -0.00002 0.00039 0.00018 -0.00030 0.00011 -0.00009 -0.00002 0.00039 0.00019 0.00022 0.00024 -0.00019 0.00058 0.00061 0.00018 0.00073 0.00076 0.00033 0.00181 0.00190 0.00169 0.00155 0.00164 0.00143 0.00146 0.00155 0.00134 -0.00013 -0.00029 -0.00015 0.00054 0.00038 0.00052 -0.00002 -0.00018 -0.00004 -0.00169 -0.00145 -0.00204 -0.00180 -0.00217 -0.00192 -0.00004 0.00005 0.00061 -0.00035 0.00003 0.00005 -0.00048 -0.00004 0.00020 -0.00006 -0.00003 0.00029 0.00014 0.00007 0.00011 0.00004 -0.00022 -0.00001 0.00009 -0.00005 0.00008 0.00001 -0.00027 0.00011 0.00012 -0.00015 0.00020 0.00019 -0.00045 -0.00006 0.00006 0.00016 -0.00072 -0.00005 0.00070 -0.00043 0.00025 -0.00033 0.00040 0.00033 -0.00024 -0.00024 -0.00030 -0.00042 0.00024 0.00053 0.00013 0.00016 -0.00001 -0.00001 -0.00002 0.00002 -0.00014 -0.00022 -0.00006 0.00016 0.00010 -0.00010 0.00013 -0.00014 -0.00021 0.00035 -0.00036 -0.00034 -0.00053 0.00046 -0.00044 0.00044 0.00084 -0.00007 0.00082 0.00024 -0.00066 0.00023 -0.00094 -0.00052 -0.00084 -0.00127 -0.00085 -0.00116 -0.00095 -0.00053 -0.00084 -0.00058 -0.00060 -0.00083 -0.00025 -0.00028 -0.00050 -0.00016 -0.00019 -0.00041 0.00087 0.00093 0.00075 0.00070 0.00077 0.00059 0.00061 0.00068 0.00050 -0.00007 -0.00023 -0.00006 0.00044 0.00029 0.00046 0.00006 -0.00009 0.00008 -0.00015 0.00000 -0.00048 -0.00033 -0.00062 -0.00047 2.77180 1.87342 2.45901 2.41377 2.91849 2.96011 2.88575 2.86866 2.91153 2.09600 2.08728 3.00268 2.08649 2.08679 2.08025 2.08226 2.08473 2.08127 2.08149 2.08083 2.08431 2.09440 1.91102 1.87626 1.93631 1.93585 1.89067 1.90395 1.91949 2.02250 1.80817 1.86034 1.94264 1.90670 1.91915 2.02744 1.86033 1.86067 1.90181 1.90394 1.90670 1.91191 1.88737 1.85579 1.91863 1.96629 1.92134 1.89825 1.92187 1.90199 1.91089 1.91288 1.91781 1.88646 1.81410 1.93903 1.97178 1.94645 1.90207 2.29782 2.05273 1.93262 -1.15453 3.02947 0.98634 -3.04107 -0.90829 1.11647 -0.97677 1.15601 -3.10241 1.16199 -2.98842 -0.96366 1.06983 -3.09080 -1.05574 -1.02371 1.09885 3.13391 -3.11291 -0.99036 1.04470 1.16672 -3.02564 -0.96268 -3.06092 -0.97009 1.09286 -0.98149 1.10934 -3.11090 3.07143 -1.11784 0.98690 1.00802 3.10193 -1.07651 -1.06327 1.03065 3.13538 -3.02667 -1.02934 1.12018 1.19672 -3.08913 -0.93961 -0.92590 1.07144 -3.06223 -0.05683 3.09030 -2.15723 0.98991 2.04566 -1.09039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000351 0.000048 0.003501 0.000826 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.770305e-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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 23 10 10 5 6 7 8 9 11 12 10 13 14 15 16 17 18 19 20 21 22 1.4668 0.9913 1.3009 1.2775 1.5444 1.5664 1.5273 1.5181 1.5406 1.1092 1.1046 1.5888 1.1041 1.1042 1.1008 1.1019 1.1033 1.1014 1.1014 1.1012 1.1029 1.1083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 9 5 5 5 6 6 7 4 4 4 9 9 11 4 4 4 10 10 13 4 4 4 15 15 16 4 4 4 18 18 19 1 1 1 5 5 21 2 2 3 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 23 6 7 8 7 8 8 9 11 12 11 12 12 10 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 5 21 22 21 22 22 3 6 6 109.5087 107.4954 110.9352 110.9247 108.3163 109.0769 110.0045 115.8843 103.5968 106.5802 111.3467 109.2487 109.9191 116.1882 106.5748 106.6276 108.9431 109.0691 109.2592 109.5583 108.1557 106.353 109.9154 112.6297 110.0771 108.7525 110.1157 108.9765 109.487 109.5987 109.89 108.0993 103.9434 111.0894 112.9688 111.5291 108.9734 131.6636 117.6247 110.7108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 23 23 23 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 11 11 11 12 12 12 4 4 13 13 14 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 5 21 22 9 11 12 9 11 12 9 11 12 10 13 14 10 13 14 10 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 1 21 22 1 21 22 1 21 22 2 3 2 3 2 -66.1295 173.5953 56.5433 -174.2667 -52.0156 63.9438 -56.0126 66.2385 -177.8021 66.5629 -171.186 -55.2265 61.351 -177.0598 -60.4414 -58.5817 63.0076 179.626 -178.3023 -56.713 59.9053 66.8812 -173.3216 -55.1103 -175.3634 -55.5662 62.6451 -56.2263 63.5709 -178.2178 175.9306 -64.1008 56.5021 57.7151 177.6837 -61.7134 -60.9557 59.0129 179.6158 -173.4112 -58.9637 64.1848 68.542 -177.0104 -53.8619 -53.0535 61.3941 -175.4574 -3.2477 177.0609 -123.5724 56.7363 117.2434 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.0691 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.13230 0.85949 0.94750 0.89407 1.19712 0.98060 1.28393 0.44393 0.20188 0.46656 1.13244 0.85933 0.96059 0.84858 1.12870 1.23485 1.04392 0.43299 0.46648 0.24008 1.13248 0.85926 0.96527 0.84996 1.11962 1.08258 1.18843 0.42261 0.32703 0.39492 1.15946 0.83081 0.83300 0.76011 1.01395 0.98430 0.99931 0.17976 0.15966 0.14994 1.17434 0.81404 0.74139 0.62302 0.87102 0.78797 0.98002 0.03578 0.10076 0.25614 1.17442 0.81387 0.75145 0.63671 0.72935 0.97679 0.91793 0.03860 0.22593 0.20774 1.17429 0.81419 0.74146 0.69222 0.97428 0.97725 0.72479 0.18564 0.25022 0.05590 1.17429 0.81419 0.73979 0.69556 0.92291 0.84571 0.91174 0.16645 0.13573 0.17009 1.17428 0.81423 0.74171 0.60460 0.86211 0.80587 0.97112 0.09091 0.09438 0.20218 1.17446 0.81406 0.79423 0.17407 0.81062 0.83766 0.86741 0.19683 0.15011 0.10417 0.51040 0.19016 0.51150 0.20258 0.51414 0.24462 0.51263 0.23280 0.51711 0.27281 0.50891 0.21254 0.50406 0.18656 0.51102 0.22550 0.51386 0.24143 0.51143 0.22158 0.52388 0.23293 0.52371 0.24536 0.49691 0.15478 -8.7895 6.6188 0.4978 11.0142 -89.1655 -56.5980 -61.7668 7.1382 5.1276 5.4719 -19.9887 12.5788 7.4099 7.1382 5.1276 5.4719 -3.6907 -1.3029 4.6176 -14.0578 42.6385 0.2917 -15.1408 3.0876 -8.6589 -2.1223 -1607.2712 -471.7997 -302.9005 -12.3143 25.0468 43.8452 20.4019 3.5011 -2.2703 -335.0926 -299.6794 -135.4640 30.7174 1.5713 11.7992 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.0691 AuxInfo=1/0/N:7,8,5,9,6,10,4,1,2,3/E:(1,2)(9,10)/CRV:6.3,7.4,9.1,10.1/rA:23OO1O1N4CCCCCC3HHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s1s5;s2s3s6;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.729114 0.000000 6.441079 2.352441 0.000000 3.854190 2.895267 3.771144 0.000000 2.434958 2.915018 4.267057 1.544384 0.000000 4.934254 2.476580 2.364714 1.566396 2.508631 0.000000 4.434267 2.928611 4.222191 1.527326 2.530511 2.507987 0.000000 4.401125 4.390940 4.875731 1.518053 2.522738 2.512456 2.494702 0.000000 1.466798 4.043146 5.728131 2.614569 1.540607 3.936766 3.062329 3.159262 0.000000 5.295096 1.300929 1.277499 2.678523 3.106696 1.588795 3.086875 3.977206 4.508650 0.000000 2.778044 2.028737 3.716553 2.102579 1.109187 2.567496 2.735775 3.421100 2.201778 2.536509 0.000000 2.618228 3.552437 4.434365 2.139794 1.104554 2.719247 3.458199 2.680923 2.171518 3.470057 1.812495 0.000000 5.880615 3.202318 2.627674 2.158516 3.450281 1.104051 2.721247 2.676592 4.749705 2.209541 3.590750 3.689638 0.000000 4.963177 3.167926 2.670182 2.159363 2.694116 1.104244 3.445403 2.704238 4.176149 2.211333 2.881488 2.434872 1.800704 0.000000 4.195334 3.808768 5.298392 2.161024 2.823576 3.473448 1.100759 2.701577 2.767835 4.124242 3.221949 3.785503 3.699883 4.288435 0.000000 5.500371 3.452339 4.241941 2.143740 3.470632 2.670237 1.101864 2.741084 4.104859 3.327520 3.674329 4.265296 2.416402 3.673621 1.803351 0.000000 4.453118 2.123272 3.837576 2.121067 2.676858 2.704673 1.103312 3.425091 3.277126 2.662648 2.419860 3.684670 3.089359 3.691402 1.834003 1.807225 0.000000 5.468400 4.783237 4.931932 2.143006 3.470451 2.704385 2.725477 1.101365 4.167863 4.200191 4.224338 3.671508 2.397240 3.020031 3.038193 2.508685 3.721064 0.000000 4.132626 5.004696 5.828099 2.160489 2.800354 3.481831 2.730240 1.101431 2.852861 4.819363 3.799637 3.079024 3.683825 3.724797 2.471125 3.106555 3.716449 1.798750 0.000000 4.448893 4.797940 5.008512 2.145738 2.720449 2.741856 3.447650 1.101158 3.475776 4.246798 3.659288 2.409209 3.031710 2.467469 3.712600 3.736817 4.246853 1.799767 1.803042 0.000000 2.036564 4.939723 6.405956 2.916160 2.217219 4.357735 3.437014 2.895412 1.102928 5.225437 3.135808 2.560764 5.031451 4.507874 2.950300 4.343959 3.942824 3.907588 2.285049 3.157393 0.000000 2.133012 3.994079 5.946971 2.935696 2.203405 4.296601 2.796691 3.646756 1.108304 4.674881 2.530126 3.104301 5.011324 4.776595 2.292758 3.859489 2.863449 4.502391 3.253825 4.218816 1.799903 0.000000 0.991348 4.354547 6.210234 4.139763 2.663159 5.036051 4.602795 4.964417 2.026195 5.090848 2.589189 2.951983 6.041175 5.122649 4.486505 5.692921 4.378759 5.990372 4.825601 5.057544 2.874985 2.387956 0.000000 1.8243041 0.8030880 0.6687886 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= 126 126 126 126 126 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3741 NPrTT= 18777 LenC2= 3608 LenP2D= 12831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 5.30D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -515.816822377636 -515.699214887478 0.117607490158 -515.892447290399 -0.193232402921 -513.669166854669 2.223280435730 -516.055571407061 -2.386404552392 -516.054221900072 0.001349506989 -516.057082068268 -0.002860168196 -516.131321463138 -0.074239394870 -516.136799570050 -0.005478106912 -516.137874643113 -0.001075073063 -516.137893600326 -0.000018957212 -516.137895117384 -0.000001517059 -516.137931106659 -0.000035989275 -516.137931339265 -0.000000232606 -516.137931154504 0.000000184761 -516.137931384118 -0.000000229614 -516.137931392590 -0.000000008472 -516.137931392831 -0.000000000241 -516.137931392863 -0.000000000031 -516.137931392865 -0.000000000003 -516.137931393 20 5.143953340394e+02 -2.385004640580e+03 7.655888506177e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 939524096 MDV= 907444360 LenX= 907444360 LenY= 907428043 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.45804612e+00 2.60404989e+00 1.95854701e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019431589 -0.015463064 0.015001879 0.003745551 0.010643145 -0.046974358 0.010256024 -0.024895553 0.025240362 0.001035589 0.002326643 -0.007544005 0.000096818 0.007046090 0.000394762 0.000379792 0.018568730 0.023947792 -0.005500135 0.007429403 -0.006659233 0.007035331 0.002278055 -0.000648995 -0.007162413 0.003250679 -0.005297137 -0.003843783 -0.011638832 0.008736502 0.006618189 -0.000816195 -0.002278904 -0.000384675 -0.000368319 0.003940400 -0.000541857 0.007055097 -0.003120965 -0.002666498 -0.003140622 0.003938991 -0.006849654 0.002576910 0.001072242 0.005241468 -0.003205567 -0.001803762 0.008804019 -0.000067022 0.000029783 0.003092140 0.002751270 0.000909426 -0.004426960 0.000298850 -0.000741074 -0.001349643 -0.000525929 0.004001717 -0.002825310 0.003265869 0.003997731 0.005932301 0.009687179 -0.008812259 0.002745297 -0.017056818 -0.007330894 0.046974358 0.010109236 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -516.163081335641 -516.163163112394 -0.000081776753 -516.163160104201 0.000003008193 -516.163164054546 -0.000003950346 -516.163023981285 0.000140073261 -516.163023625497 0.000000355788 -516.163024135410 -0.000000509913 -516.163024181852 -0.000000046442 -516.163024204255 -0.000000022403 -516.163024204332 -0.000000000077 -516.163024204364 -0.000000000032 -516.163024204369 -0.000000000005 -516.163024204 12 5.137293491453e+02 -2.365937589315e+03 7.565902450346e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 939524096 MDV= 907444360 LenX= 907444360 LenY= 907428043 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= 8001 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 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 -18.791564 -18.692212 -18.688108 -14.149628 -9.986440 -9.984692 -9.971333 -9.965992 -9.963294 -9.954946 -0.960952 -0.949240 -0.911739 -0.838809 -0.726454 -0.709817 -0.693344 -0.635007 -0.580539 -0.507280 -0.499170 -0.492073 -0.479744 -0.439543 -0.424961 -0.423385 -0.410607 -0.393408 -0.385944 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.13238 0.85946 0.94982 0.90758 1.19776 0.95373 1.27858 0.45905 0.20469 0.48289 1.13250 0.85928 0.96049 0.87627 1.19891 1.13161 1.05072 0.44345 0.42078 0.33350 1.13254 0.85919 0.97038 0.86726 1.04890 1.17368 1.14654 0.27236 0.44146 0.41111 1.15952 0.83078 0.83274 0.77116 1.00437 0.98004 0.98817 0.20335 0.17106 0.15850 1.17438 0.81403 0.73751 0.63963 0.87598 0.78221 0.96056 0.04875 0.11729 0.19646 1.17453 0.81388 0.74799 0.66602 0.71037 0.95201 0.91364 0.07704 0.20876 0.20270 1.17429 0.81420 0.73668 0.71826 0.96333 0.97371 0.73498 0.17773 0.22091 0.06784 1.17430 0.81421 0.73819 0.69421 0.92764 0.84240 0.90120 0.17269 0.12805 0.16489 1.17438 0.81427 0.74000 0.62507 0.86457 0.77952 0.94831 0.10185 0.10375 0.19576 1.17460 0.81415 0.79548 0.20023 0.84335 0.79533 0.81252 0.09979 0.17311 0.13794 0.49151 0.18195 0.51060 0.24669 0.50941 0.24392 0.50985 0.23820 0.51255 0.26599 0.50976 0.25465 0.49112 0.17388 0.50884 0.23867 0.51008 0.24793 0.50896 0.23367 0.51782 0.26196 0.51546 0.26599 0.48524 0.16128 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 O O O N C C C C C C H H H H H H H H H H H H H -0.425932 -0.407521 -0.323430 -0.099699 -0.346784 -0.466957 -0.581916 -0.557785 -0.347486 0.153499 0.326541 0.242711 0.246671 0.251946 0.221452 0.235592 0.334998 0.252488 0.241990 0.257369 0.220218 0.218551 0.353484 0.00000 -3.04757341e+00 2.62312551e+00 2.75161258e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.7462 6.6673 0.6994 10.2443 -91.4465 -55.7251 -59.5123 5.7836 2.2309 0.3888 -22.5519 13.1695 9.3823 5.7836 2.2309 0.3888 -24.0195 -2.5750 7.0277 -8.9561 39.4147 -14.5230 -4.8029 4.1921 0.7949 -10.3580 -1801.6475 -495.2582 -279.5820 -24.9013 -49.1092 35.8750 -21.4909 -24.0406 -39.6728 -335.6951 -287.9811 -140.4764 5.5049 9.5452 4.7889 0 -516.1630242 5.586E-9 8.797E-5 -16.7667545,9.7912269,6.9755276,4.2999662,1.6585997,0.2890814 C01 [X(C6H13N1O3)] -3.0475734 2.6231255 0.2751613 @ -0.000003260 0.000037319 0.000028739 -0.000144731 -0.000216349 -0.000242384 -0.000198092 -0.000024159 -0.000102678 0.000107189 -0.000047149 -0.000109718 0.000122614 -0.000042751 0.000127692 -0.000019625 0.000007638 -0.000030655 -0.000030368 -0.000013489 -0.000003880 0.000018583 -0.000000603 -0.000035433 -0.000042770 -0.000050947 -0.000087223 0.000332448 0.000165917 0.000327854 -0.000063230 0.000017815 -0.000066254 -0.000042383 0.000019065 -0.000013904 0.000026171 0.000019085 0.000048471 -0.000030897 0.000026440 0.000032971 -0.000037339 0.000019483 0.000030162 0.000020734 -0.000000038 0.000042311 0.000004640 0.000041473 0.000088927 -0.000008816 0.000000673 0.000004972 -0.000017548 0.000007541 0.000001323 -0.000006222 0.000004696 -0.000014953 -0.000011521 0.000008587 0.000005117 0.000016202 0.000003564 -0.000000255 0.000008224 0.000016190 -0.000031202 134.0691 AuxInfo=1/0/N:7,8,5,9,6,10,4,1,2,3/E:(1,2)(9,10)/CRV:6.3,7.4,9.1,10.1/rA:23OO1O1N4CCCCCC3HHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s1s5;s2s3s6;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000168886 EM64L-G09RevD.01 8-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 134.0691 0 1 AuxInfo=1/0/N:7,8,5,9,6,10,4,1,2,3/E:(1,2)(9,10)/CRV:6.3,7.4,9.1,10.1/rA:23OO1O1N4CCCCCC3HHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s1s5;s2s3s6;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3764.inp" -scrdir="/scratch/" chk=000168886-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 000168886 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 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 (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| 0.000265 0.000097 0.088696 0.022207 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.426519e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 579.4549411117 126 292 126 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 23 23 23 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 0 134.0691 AuxInfo=1/0/N:7,8,5,9,6,10,4,1,2,3/E:(1,2)(9,10)/CRV:6.3,7.4,9.1,10.1/rA:23OO1O1N4CCCCCC3HHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s1s5;s2s3s6;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.729115 0.000000 6.441079 2.352441 0.000000 3.854190 2.895268 3.771144 0.000000 2.434958 2.915019 4.267057 1.544385 0.000000 4.934254 2.476580 2.364714 1.566396 2.508632 0.000000 4.434268 2.928612 4.222192 1.527326 2.530512 2.507987 0.000000 4.401125 4.390940 4.875731 1.518053 2.522738 2.512456 2.494702 0.000000 1.466798 4.043146 5.728131 2.614570 1.540607 3.936766 3.062329 3.159262 0.000000 5.295096 1.300930 1.277499 2.678522 3.106696 1.588794 3.086875 3.977206 4.508649 0.000000 2.778044 2.028737 3.716553 2.102579 1.109187 2.567496 2.735775 3.421100 2.201778 2.536509 0.000000 2.618228 3.552437 4.434365 2.139793 1.104553 2.719247 3.458199 2.680923 2.171518 3.470057 1.812495 0.000000 5.880616 3.202319 2.627675 2.158516 3.450282 1.104051 2.721247 2.676592 4.749705 2.209540 3.590750 3.689638 0.000000 4.963177 3.167926 2.670183 2.159363 2.694116 1.104245 3.445404 2.704238 4.176150 2.211333 2.881488 2.434872 1.800704 0.000000 4.195334 3.808768 5.298392 2.161024 2.823576 3.473448 1.100759 2.701577 2.767834 4.124242 3.221949 3.785502 3.699884 4.288435 0.000000 5.500371 3.452339 4.241940 2.143739 3.470632 2.670237 1.101864 2.741084 4.104859 3.327519 3.674328 4.265295 2.416401 3.673620 1.803351 0.000000 4.453118 2.123272 3.837576 2.121068 2.676858 2.704673 1.103312 3.425092 3.277126 2.662648 2.419860 3.684670 3.089359 3.691402 1.834003 1.807225 0.000000 5.468400 4.783237 4.931932 2.143006 3.470451 2.704385 2.725476 1.101365 4.167863 4.200191 4.224338 3.671508 2.397240 3.020031 3.038194 2.508685 3.721064 0.000000 4.132626 5.004696 5.828099 2.160489 2.800354 3.481831 2.730240 1.101431 2.852861 4.819362 3.799637 3.079023 3.683824 3.724796 2.471125 3.106555 3.716449 1.798750 0.000000 4.448894 4.797940 5.008512 2.145737 2.720449 2.741856 3.447650 1.101158 3.475777 4.246797 3.659289 2.409210 3.031710 2.467468 3.712600 3.736817 4.246853 1.799766 1.803041 0.000000 2.036564 4.939724 6.405957 2.916160 2.217220 4.357736 3.437015 2.895412 1.102929 5.225437 3.135808 2.560764 5.031451 4.507874 2.950300 4.343960 3.942825 3.907588 2.285049 3.157393 0.000000 2.133012 3.994079 5.946970 2.935696 2.203405 4.296600 2.796690 3.646756 1.108304 4.674881 2.530125 3.104301 5.011323 4.776595 2.292758 3.859488 2.863449 4.502391 3.253824 4.218816 1.799903 0.000000 0.991348 4.354547 6.210233 4.139763 2.663159 5.036051 4.602796 4.964418 2.026195 5.090848 2.589189 2.951983 6.041175 5.122650 4.486505 5.692921 4.378759 5.990372 4.825601 5.057545 2.874986 2.387956 0.000000 C6H13NO3 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 0 134.0691 AuxInfo=1/0/N:7,8,5,9,6,10,4,1,2,3/E:(1,2)(9,10)/CRV:6.3,7.4,9.1,10.1/rA:23OO1O1N4CCCCCC3HHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s1s5;s2s3s6;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.8243038 0.8030880 0.6687885 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= 3741 NPrTT= 18777 LenC2= 3608 LenP2D= 12831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 5.30D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -515.853477562992 -515.866863812391 -0.013386249399 -516.000602371080 -0.133738558690 -514.182665918650 1.817936452430 -516.047098991772 -1.864433073122 -516.130425222022 -0.083326230250 -516.160950539663 -0.030525317641 -516.162768165537 -0.001817625874 -516.163001099594 -0.000232934057 -516.163062155609 -0.000061056015 -516.163084915693 -0.000022760084 -516.163085332412 -0.000000416720 -516.163093366614 -0.000008034201 -516.163093467909 -0.000000101296 -516.163093429947 0.000000037963 -516.163093488318 -0.000000058371 -516.163093498020 -0.000000009702 -516.163093498191 -0.000000000171 -516.163093498223 -0.000000000032 -516.163093498231 -0.000000000008 -516.163093498 20 5.137290234869e+02 -2.365937107666e+03 7.565900495696e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104077. IVT= 67948 IEndB= 67948 NGot= 939524096 MDV= 907444148 LenX= 907444148 LenY= 907427831 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= 8001 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33089242. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.78D-15 1.39D-09 XBig12= 1.31D+02 4.52D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.78D-15 1.39D-09 XBig12= 8.24D+01 2.39D+00. 69 vectors produced by pass 2 Test12= 4.78D-15 1.39D-09 XBig12= 2.37D-01 5.74D-02. 69 vectors produced by pass 3 Test12= 4.78D-15 1.39D-09 XBig12= 7.42D-05 1.00D-03. 35 vectors produced by pass 4 Test12= 4.78D-15 1.39D-09 XBig12= 1.28D-08 1.65D-05. 3 vectors produced by pass 5 Test12= 4.78D-15 1.39D-09 XBig12= 1.11D-12 9.77D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 314 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.935 3.394 82.560 4.188 -1.775 70.291 170.294 2.588 136.749 17.465 -9.607 123.542 (Enter /mnt/data/applications/G09/g09/l716.exe) PT729.900S Fri Sep 8 11:41:14 2017 -18.79158 -18.69223 -18.68812 -14.14963 -9.98642 -9.98470 -9.97135 -9.96600 -9.96329 -9.95495 -0.96096 -0.94924 -0.91175 -0.83882 -0.72645 -0.70981 -0.69335 -0.63500 -0.58054 -0.50729 -0.49916 -0.49207 -0.47974 -0.43954 -0.42497 -0.42338 -0.41060 -0.39341 -0.38594 -0.38221 -0.37725 -0.36503 -0.33929 -0.30992 -0.30556 -0.29869 -0.25311 -0.18204 -0.16989 -0.16297 -0.01877 0.01655 0.02152 0.03257 0.03937 0.05552 0.06526 0.06953 0.07986 0.09301 0.09867 0.11550 0.12352 0.13345 0.14672 0.15308 0.16468 0.17444 0.19615 0.20870 0.21020 0.23474 0.24027 0.24821 0.25948 0.26868 0.28253 0.29727 0.30016 0.31138 0.32181 0.34161 0.37014 0.37920 0.39428 0.41545 0.41734 0.42151 0.45983 0.46635 0.57178 0.59212 0.61302 0.63437 0.66092 0.66949 0.69350 0.76071 0.76896 0.80164 0.80771 0.84181 0.87626 0.88487 0.89597 0.89874 0.91571 0.95337 0.97215 1.00831 1.01960 1.03054 1.06095 1.07099 1.11512 1.13579 1.15368 1.20289 1.20654 1.27309 1.27805 1.30927 1.50082 1.62244 1.64816 1.75747 22.41091 22.48279 22.50490 22.55083 22.57402 22.59542 31.42386 41.45355 41.55772 41.62656 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 O O O N C C C C C C H H H H H H H H H H H H H -0.425934 -0.407491 -0.323405 -0.099898 -0.346551 -0.466790 -0.582043 -0.557481 -0.347799 0.153359 0.326565 0.242677 0.246644 0.251889 0.221518 0.235615 0.335048 0.252432 0.241940 0.257266 0.220287 0.218659 0.353491 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O N C C C C C C -0.072443 -0.407491 -0.323405 -0.099898 0.222691 0.031743 0.210139 0.194156 0.091147 0.153359 0.00000 2.89584135e+00 2.79353077e+00 2.31022470e-01 9.99354881e+01 3.39418310e+00 8.25601389e+01 4.18832994e+00 -1.77495932e+00 7.02910904e+01 -9.8714 -0.0005 -0.0002 0.0004 10.4375 22.0473 56.5612 72.0615 85.9070 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 56.5041 71.9930 85.8473 148.0049 176.1295 211.5637 233.3708 289.8508 295.9063 327.1796 330.5024 350.5881 365.9715 408.9277 455.2029 537.7438 555.2437 651.6307 749.3356 806.1559 818.6858 825.5449 894.5154 957.6145 963.5700 978.9167 1047.6783 1062.4843 1097.0445 1114.2163 1163.1190 1191.5202 1213.2910 1224.8450 1257.7502 1276.4988 1316.1723 1324.5841 1370.1117 1386.5675 1406.3583 1412.5730 1433.2235 1463.0839 1468.2157 1474.4455 1480.7338 1491.5734 1505.2079 1617.6300 2951.7531 2985.0574 2992.5491 3013.4492 3023.9298 3062.5362 3082.5509 3105.2824 3109.7000 3125.5355 3132.1161 3133.3119 3558.7029 4.0190 3.4911 2.9672 2.8749 2.7557 1.2922 3.4803 1.2764 4.9216 2.4298 4.0583 2.2365 1.2032 2.3287 2.4888 3.1258 3.4630 6.8126 4.1416 2.2563 2.4136 2.6244 2.6972 2.7313 2.5175 3.9217 1.4831 2.5787 1.3253 1.2710 1.2974 1.6132 4.0519 1.5247 1.4235 1.5631 1.3483 1.1488 1.1914 1.2217 1.1987 1.0976 1.1451 1.0578 1.0607 1.0741 1.0644 1.0917 1.0491 8.1712 1.0686 1.0623 1.0364 1.0328 1.0562 1.0961 1.1021 1.1084 1.1025 1.1037 1.1040 1.1038 1.0666 0.0076 0.0107 0.0129 0.0371 0.0504 0.0341 0.1117 0.0632 0.2539 0.1532 0.2612 0.1620 0.0949 0.2294 0.3038 0.5325 0.6290 1.7044 1.3701 0.8639 0.9531 1.0538 1.2716 1.4757 1.3772 2.2142 0.9591 1.7152 0.9398 0.9297 1.0341 1.3494 3.5143 1.3477 1.3267 1.5007 1.3762 1.1876 1.3177 1.3838 1.3969 1.2904 1.3859 1.3341 1.3472 1.3758 1.3751 1.4310 1.4005 12.5978 5.4854 5.5771 5.4684 5.5260 5.6902 6.0571 6.1700 6.2971 6.2817 6.3528 6.3812 6.3851 7.9585 5.3690 10.8706 7.5499 7.7399 2.3200 3.4965 7.8765 1.1229 1.6350 1.1030 4.4971 10.3164 171.2892 10.8879 5.2888 1.6350 3.0814 47.4572 0.0751 31.4882 45.3508 17.2892 18.8920 40.7071 12.9716 67.9969 2.8612 2.8686 9.8537 18.5424 9.1890 48.3182 106.2548 16.1828 1.5033 2.6210 4.3168 36.2665 6.7526 21.0815 102.8732 4.3738 34.7639 3.4422 19.8282 1.2527 28.6795 22.7306 38.4169 339.6867 83.4543 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