Gaussian 09 GINC-KIMIK2079 CBGUSER 000250276 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 150.11309999999997 0 1 AuxInfo=1/0/N:12,10,11,7,8,3,4,9,6,5,2,1/E:(2,3)(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.1/rA:23O1NCCC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s2;s2s3;s1s2;s5;s6;s6;;s7s9;s8s9;s9;s3;s3;s4;s4;s7;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22526.inp" -scrdir="/scratch/" chk=000250276.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000250276 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 9 10 11 12 12 12 5 3 4 5 4 13 14 15 16 6 7 8 10 17 11 18 10 11 12 19 20 21 22 23 1.2151 1.487 1.4881 1.4418 1.5189 1.0943 1.0949 1.0951 1.0922 1.4869 1.402 1.4067 1.3958 1.0928 1.3923 1.0939 1.4041 1.4069 1.4926 1.0882 1.0883 1.101 1.098 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 2 2 4 4 13 2 2 3 3 15 1 1 2 5 5 7 6 6 10 6 6 11 10 10 11 7 7 9 8 8 9 9 9 9 21 21 22 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 5 5 13 14 13 14 14 15 16 15 16 16 2 6 6 7 8 8 10 17 17 11 18 18 11 12 12 9 19 19 9 20 20 21 22 23 22 23 23 122.1356 123.8085 119.9435 115.4746 120.6385 120.6024 111.5566 115.4423 120.5088 120.4365 120.3581 111.6033 120.0543 124.1966 115.5579 122.5444 117.7727 119.6702 120.0984 120.0734 119.8252 120.2334 119.2755 120.4902 119.5305 120.6693 119.798 120.3041 119.6484 120.0465 120.1534 119.8966 119.9485 110.9017 112.9666 111.6886 106.9604 107.0005 106.9973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 5 3 3 4 4 13 13 14 14 1 1 2 2 5 5 8 8 5 5 7 7 6 6 17 17 6 6 18 18 11 11 12 12 10 10 12 12 10 10 10 11 11 11 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 3 3 4 4 5 5 5 5 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 14 15 16 1 6 1 6 15 16 15 16 7 8 7 8 10 17 10 17 11 18 11 18 9 19 9 19 9 20 9 20 7 19 7 19 8 20 8 20 21 22 23 21 22 23 3.9394 -134.1445 136.9484 -1.9519 34.5894 -150.228 109.5391 -75.2783 -147.824 -0.7873 0.0044 147.0411 157.0099 -21.6869 -17.9483 163.355 -179.6364 -0.2612 -0.9635 178.4116 179.9475 0.2984 1.2119 -178.4372 0.1889 179.8342 -179.1879 0.4575 -0.6816 179.7778 178.9632 -0.5774 0.3447 -179.2993 179.8049 0.161 -0.0974 179.443 -179.5624 -0.0221 -110.8039 9.2613 129.9405 68.655 -171.2799 -50.6007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 138 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= 4465 NPrTT= 22863 LenC2= 4185 LenP2D= 14647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 7.43D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00588 0.00854 0.00876 0.01527 0.01543 0.01706 0.02020 0.02058 0.02081 0.02083 0.02097 0.02102 0.02120 0.02264 0.03446 0.03850 0.04480 0.04721 0.07168 0.07280 0.10103 0.10587 0.12096 0.14920 0.15747 0.16000 0.16000 0.16001 0.16019 0.16045 0.16607 0.17520 0.21999 0.22860 0.24144 0.24754 0.24892 0.25012 0.26637 0.27050 0.31845 0.32325 0.33375 0.33622 0.33775 0.33996 0.34236 0.34272 0.34332 0.34393 0.34500 0.34638 0.35016 0.35060 0.36275 0.37221 0.41466 0.41625 0.44787 0.45500 0.46306 0.51647 0.81245 RFO step: Lambda=-4.23092192D-08. 1 2 0.00127065 0.00000082 0.00000338 0.00000334 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.39701 2.78892 2.81642 2.66845 2.90361 2.07190 2.06836 2.07000 2.07307 2.83186 2.68000 2.68274 2.66627 2.06859 2.65880 2.06946 2.68145 2.68699 2.86843 2.07217 2.07290 2.09185 2.08506 2.08929 2.17530 2.25106 2.03812 2.02366 2.06575 2.08311 2.01388 2.02997 2.05317 2.08802 2.05280 2.01342 2.11409 2.14561 2.02194 2.14323 2.06304 2.07686 2.09869 2.08929 2.09486 2.10181 2.06274 2.11863 2.06203 2.11490 2.10615 2.11434 2.08700 2.08181 2.11260 2.08841 2.08218 1.93803 1.94845 1.94368 1.87825 1.86713 1.88481 0.20068 -2.26413 2.37769 -0.11747 0.58399 -2.61568 1.98849 -1.21117 -2.61248 -0.01854 -0.00145 2.59249 2.89256 -0.23727 -0.18980 2.96356 -3.13746 -0.02432 -0.00773 3.10541 3.14128 0.00495 0.01099 -3.12533 0.00025 3.13329 -3.11280 0.02024 -0.00684 3.13740 3.12931 -0.00963 0.00399 -3.12907 3.12999 -0.00308 -0.00070 3.13825 -3.12678 0.01217 -1.93373 0.16233 2.27064 1.19188 -2.99525 -0.88694 0.00006 -0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00002 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00006 -0.00008 0.00008 0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00012 0.00004 0.00002 -0.00003 -0.00003 -0.00002 -0.00008 -0.00042 0.00000 0.00007 -0.00013 0.00007 0.00002 0.00002 0.00004 0.00006 0.00004 -0.00011 0.00001 0.00008 -0.00008 -0.00008 0.00002 0.00006 -0.00008 -0.00015 0.00023 -0.00004 0.00011 -0.00007 -0.00005 -0.00001 0.00007 0.00008 -0.00005 -0.00003 0.00003 0.00000 -0.00003 -0.00008 -0.00014 -0.00009 0.00012 0.00007 0.00013 -0.00031 -0.00044 -0.00010 0.00001 0.00014 0.00029 -0.00008 0.00007 0.00005 0.00000 -0.00002 -0.00008 -0.00110 -0.00100 -0.00124 -0.00115 0.00016 0.00016 0.00007 0.00007 -0.00005 0.00005 0.00004 0.00014 -0.00011 -0.00015 -0.00011 -0.00015 -0.00010 -0.00013 -0.00021 -0.00023 0.00005 0.00009 0.00003 0.00007 0.00006 0.00009 0.00008 0.00011 -0.00006 -0.00005 -0.00003 -0.00008 -0.00007 -0.00006 -0.00004 -0.00009 -0.00002 -0.00007 0.00004 -0.00002 -0.00002 0.00000 0.00001 -0.00006 0.00004 -0.00003 -0.00007 0.00002 -0.00003 0.00002 0.00000 -0.00005 -0.00006 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00011 -0.00002 -0.00030 -0.00005 0.00011 0.00010 0.00004 0.00014 0.00005 0.00002 -0.00007 -0.00006 0.00000 -0.00008 0.00007 -0.00009 0.00005 0.00003 0.00000 -0.00002 0.00002 -0.00002 0.00006 -0.00004 0.00010 -0.00006 -0.00004 -0.00007 0.00003 0.00005 -0.00004 -0.00001 0.00005 -0.00003 -0.00003 -0.00003 0.00004 0.00005 0.00001 -0.00031 0.00012 -0.00012 -0.00030 0.00023 0.00022 0.00035 0.00034 -0.00028 -0.00051 0.00026 0.00003 -0.00067 -0.00053 -0.00067 -0.00052 0.00006 0.00010 -0.00009 -0.00004 -0.00002 -0.00006 0.00012 0.00008 0.00002 0.00000 -0.00003 -0.00004 -0.00008 -0.00008 -0.00004 -0.00004 0.00002 0.00004 0.00001 0.00003 0.00001 0.00001 0.00002 0.00002 -0.00018 -0.00017 -0.00020 -0.00019 -0.00018 -0.00021 0.00012 -0.00003 -0.00010 0.00002 0.00008 0.00000 -0.00002 0.00001 0.00001 -0.00007 0.00007 -0.00005 -0.00009 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00006 0.00002 0.00001 -0.00003 -0.00002 -0.00001 0.00005 -0.00043 -0.00030 0.00002 -0.00001 0.00018 0.00006 0.00016 0.00009 0.00008 -0.00003 -0.00017 0.00001 0.00000 -0.00001 -0.00017 0.00007 0.00009 -0.00007 -0.00018 0.00025 -0.00006 0.00017 -0.00011 0.00005 -0.00007 0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00011 -0.00017 -0.00011 0.00016 0.00012 0.00014 -0.00061 -0.00032 -0.00022 -0.00029 0.00038 0.00052 0.00026 0.00040 -0.00022 -0.00051 0.00024 -0.00004 -0.00177 -0.00153 -0.00191 -0.00167 0.00022 0.00027 -0.00002 0.00003 -0.00007 -0.00001 0.00016 0.00022 -0.00009 -0.00015 -0.00013 -0.00019 -0.00019 -0.00021 -0.00025 -0.00027 0.00007 0.00013 0.00003 0.00009 0.00007 0.00010 0.00011 0.00013 -0.00024 -0.00022 -0.00024 -0.00027 -0.00025 -0.00027 2.39713 2.78889 2.81631 2.66846 2.90369 2.07190 2.06834 2.07000 2.07308 2.83179 2.68007 2.68269 2.66618 2.06858 2.65879 2.06946 2.68145 2.68696 2.86849 2.07219 2.07291 2.09182 2.08503 2.08927 2.17535 2.25063 2.03782 2.02368 2.06574 2.08329 2.01393 2.03013 2.05326 2.08810 2.05277 2.01325 2.11410 2.14561 2.02194 2.14306 2.06311 2.07695 2.09861 2.08911 2.09511 2.10175 2.06290 2.11852 2.06208 2.11483 2.10617 2.11434 2.08698 2.08183 2.11258 2.08840 2.08220 1.93792 1.94829 1.94357 1.87841 1.86725 1.88495 0.20007 -2.26445 2.37747 -0.11776 0.58437 -2.61516 1.98876 -1.21077 -2.61271 -0.01905 -0.00121 2.59245 2.89079 -0.23880 -0.19172 2.96188 -3.13724 -0.02406 -0.00775 3.10544 3.14120 0.00494 0.01115 -3.12511 0.00016 3.13314 -3.11293 0.02005 -0.00703 3.13719 3.12906 -0.00990 0.00405 -3.12895 3.13002 -0.00298 -0.00062 3.13835 -3.12667 0.01230 -1.93396 0.16211 2.27040 1.19161 -2.99550 -0.88721 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000013 0.004799 0.001271 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.602976e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 9 10 11 12 12 12 5 3 4 5 4 13 14 15 16 6 7 8 10 17 11 18 10 11 12 19 20 21 22 23 1.2684 1.4758 1.4904 1.4121 1.5365 1.0964 1.0945 1.0954 1.097 1.4986 1.4182 1.4196 1.4109 1.0947 1.407 1.0951 1.419 1.4219 1.5179 1.0965 1.0969 1.107 1.1034 1.1056 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 3 4 2 2 4 4 13 2 2 3 3 15 1 1 2 5 5 7 6 6 10 6 6 11 10 10 11 7 7 9 8 8 9 9 9 9 21 21 22 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 5 5 13 14 13 14 14 15 16 15 16 16 2 6 6 7 8 8 10 17 17 11 18 18 11 12 12 9 19 19 9 20 20 21 22 23 22 23 23 124.6355 128.9765 116.7759 115.9474 118.359 119.3534 115.3866 116.3085 117.6381 119.6349 117.6169 115.3604 121.1282 122.9343 115.8488 122.7978 118.2036 118.9952 120.2458 119.7074 120.0267 120.425 118.186 121.3883 118.1459 121.1747 120.6733 121.1426 119.5766 119.2791 121.0428 119.657 119.3 111.0411 111.638 111.3646 107.6159 106.9789 107.9919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 5 5 5 5 3 3 4 4 13 13 14 14 1 1 2 2 5 5 8 8 5 5 7 7 6 6 17 17 6 6 18 18 11 11 12 12 10 10 12 12 10 10 10 11 11 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 3 3 4 4 5 5 5 5 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 12 13 14 15 16 1 6 1 6 15 16 15 16 7 8 7 8 10 17 10 17 11 18 11 18 9 19 9 19 9 20 9 20 7 19 7 19 8 20 8 20 21 22 23 21 22 11.4981 -129.725 136.2314 -6.7305 33.4601 -149.8674 113.9323 -69.3951 -149.6843 -1.0625 -0.0832 148.5386 165.7312 -13.5946 -10.875 169.7992 -179.7633 -1.3936 -0.4426 177.9271 179.9819 0.2837 0.6298 -179.0684 0.0145 179.5242 -178.3501 1.1597 -0.392 179.76 179.2963 -0.5516 0.2285 -179.2828 179.335 -0.1763 -0.04 179.8084 -179.1512 0.6973 -110.7943 9.3009 130.098 68.2897 -171.6151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.11309999999997 AuxInfo=1/0/N:12,10,11,7,8,3,4,9,6,5,2,1/E:(2,3)(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.1/rA:23O1NCCC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s2;s2s3;s1s2;s5;s6;s6;;s7s9;s8s9;s9;s3;s3;s4;s4;s7;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.304388 0.000000 2.929900 1.486977 0.000000 3.433633 1.488078 1.518919 0.000000 1.215140 1.441797 2.563336 2.584716 0.000000 2.391355 2.477823 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33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13244 0.85923 0.97225 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0.24391 0.51480 0.22425 0.51261 0.21948 0.51975 0.23986 0.51915 0.24067 0.50883 0.25309 0.51341 0.25855 0.51035 0.25793 -1.2822 -2.2016 2.6269 3.6595 -57.4611 -69.4156 -75.0471 -5.1271 3.6977 2.7630 9.8468 -2.1076 -7.7392 -5.1271 3.6977 2.7630 5.7861 -5.4643 38.7741 -12.7299 -8.2789 20.8682 0.1806 -0.8624 19.2273 4.8749 -2400.1939 -485.1378 -209.8246 -27.2189 59.8185 -27.3742 57.1126 92.3172 49.0950 -514.8577 -493.3636 -135.2109 32.4646 42.6565 -10.8298 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:12,10,11,7,8,3,4,9,6,5,2,1/E:(2,3)(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.1/rA:23O1NCCC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s2;s2s3;s1s2;s5;s6;s6;;s7s9;s8s9;s9;s3;s3;s4;s4;s7;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335553 0.000000 2.983603 1.475833 0.000000 3.545939 1.490384 1.536524 0.000000 1.268445 1.412081 2.557528 2.619683 0.000000 2.433413 2.466749 3.815829 3.328487 1.498555 0.000000 3.708729 2.892916 4.293888 3.394607 2.561121 1.418198 0.000000 2.878183 3.750568 4.976211 4.599091 2.504380 1.419645 2.445108 0.000000 5.133446 5.160944 6.531115 5.663977 4.356883 2.859153 2.464746 2.462652 0.000000 4.878269 4.300555 5.682199 4.677597 3.845825 2.453126 1.410928 2.817160 1.418962 0.000000 4.280919 4.914343 6.209118 5.607385 3.806336 2.453157 2.819766 1.406974 1.421893 2.436949 0.000000 6.619613 6.649110 8.016037 7.067070 5.874534 4.377005 3.859017 3.852489 1.517909 2.558786 2.554978 0.000000 2.822884 2.199571 1.096404 2.272313 2.786563 4.132270 4.869993 5.065964 6.887412 6.218945 6.369506 8.381141 0.000000 3.715766 2.188528 1.094531 2.282038 3.373845 4.641614 4.998951 5.856283 7.339063 6.397628 7.082737 8.814590 1.851777 0.000000 4.477853 2.206412 2.285890 1.095396 3.453837 3.951540 3.636129 5.304679 5.987840 4.818017 6.168491 7.302296 3.190292 2.614702 0.000000 3.764577 2.222968 2.264310 1.097020 2.892764 3.370131 3.502710 4.445086 5.471158 4.628547 5.371323 6.821283 2.565914 3.178299 1.852760 0.000000 4.033886 2.560832 3.871611 2.859683 2.789688 2.179042 1.094651 3.438275 3.453106 2.175936 3.914132 4.733360 4.644169 4.421419 2.821400 3.204818 0.000000 2.531625 4.056476 5.089616 4.998453 2.668904 2.164096 3.428121 1.095111 3.461641 3.912029 2.187200 4.740542 4.968922 5.977059 5.843513 4.824734 4.330445 0.000000 5.839625 4.948354 6.284094 5.143628 4.730512 3.443468 2.172654 3.913654 2.176645 1.096544 3.432286 2.762274 6.930043 6.911261 5.058023 5.137191 2.500015 5.008452 0.000000 4.936610 5.879296 7.116688 6.593467 4.674158 3.444236 3.916690 2.170289 2.179825 3.432337 1.096930 2.755280 7.168721 8.013954 7.210845 6.291865 5.011027 2.520199 4.340654 0.000000 6.982816 7.199761 8.616974 7.788325 6.344454 4.878453 4.460069 4.241743 2.176227 3.233226 2.932854 1.106960 8.990023 9.364661 8.033909 7.638692 5.336958 5.033122 3.436884 2.919843 0.000000 7.263055 6.956309 8.310924 7.223645 6.378446 4.896034 4.079080 4.640567 2.180964 2.672091 3.471664 1.103365 8.777708 9.058163 7.300303 7.001715 4.763307 5.615427 2.418850 3.820106 1.783827 0.000000 7.020314 7.205835 8.496312 7.536481 6.358852 4.892291 4.549360 4.174913 2.179255 3.345811 2.822456 1.105603 8.748769 9.373849 7.852574 7.143041 5.472637 4.930811 3.619707 2.708076 1.778342 1.787001 0.000000 2.3831402 0.5070358 0.4329318 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= 140 140 140 140 141 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 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= 4465 NPrTT= 22863 LenC2= 4179 LenP2D= 14610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 7.96D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -516.687845329685 -516.671636856451 0.016208473234 -516.817359917846 -0.145723061394 -516.860046219743 -0.042686301898 -516.906032454205 -0.045986234461 -516.907990120136 -0.001957665931 -516.908301546536 -0.000311426400 -516.908349110459 -0.000047563922 -516.908353392438 -0.000004281980 -516.908380537165 -0.000027144727 -516.908380505307 0.000000031859 -516.908380636413 -0.000000131106 -516.908380650174 -0.000000013761 -516.908380655356 -0.000000005182 -516.908380655742 -0.000000000386 -516.908380655766 -0.000000000024 -516.908380655763 0.000000000003 -516.908380656 17 5.148354442244e+02 -2.493930783444e+03 8.170303415722e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.04437878e-01 -8.66188680e-01 1.03349856e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.019046231 0.065975850 -0.023336532 -0.006272257 0.006111509 0.003507071 0.006349691 0.000666785 -0.006315054 -0.001015242 -0.014891485 0.005160703 -0.004693043 -0.060799737 0.015823739 0.007973997 0.002288834 -0.000579628 0.007789808 -0.010581921 -0.000041091 0.003170478 0.011035050 -0.000702623 -0.006222313 -0.002549190 0.002474846 -0.000640290 -0.003249522 -0.000273888 -0.000895376 0.002780871 -0.000220479 -0.012697684 -0.002483649 0.002230692 -0.005867752 0.003503242 0.002359368 -0.001513509 -0.003785223 0.000399883 0.002744500 -0.001572448 -0.001556302 -0.001133756 0.007434198 0.000352497 0.002155433 0.000141675 -0.000663261 0.001982262 0.000237065 -0.000315403 -0.002737610 -0.004483019 0.000231658 -0.003891956 0.003624868 0.001279212 -0.003042328 0.001726646 -0.002572062 0.000806229 -0.003969122 -0.000076434 -0.001395511 0.002838721 0.002833087 0.065975850 0.012349929 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -516.915744431942 -516.915758728783 -0.000014296841 -516.915757599095 0.000001129688 -516.915758955878 -0.000001356783 -516.915758977284 -0.000000021406 -516.915758987527 -0.000000010243 -516.915758987913 -0.000000000386 -516.915758987937 -0.000000000024 -516.915758987933 0.000000000004 -516.915758988 9 5.143505564333e+02 -2.482557988458e+03 8.116456052304e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.737762 -14.028627 -10.001359 -9.953624 -9.945102 -9.925443 -9.918598 -9.913494 -9.909820 -9.908917 -9.908065 -9.898464 -0.951888 -0.895176 -0.785577 -0.717393 -0.681301 -0.670692 -0.625747 -0.577775 -0.552616 -0.542232 -0.506899 -0.478667 -0.454891 -0.422640 -0.414792 -0.389583 -0.379893 -0.376856 -0.374232 -0.356658 -0.351123 -0.344779 -0.326621 -0.321083 -0.309488 -0.303796 -0.297953 -0.232523 -0.225848 -0.219926 -0.200367 -0.078145 -0.042333 0.000194 0.045170 0.068029 0.081723 0.092243 0.096772 0.101012 0.107492 0.134056 0.141990 0.148811 0.152634 0.165028 0.169971 0.175454 0.192030 0.203289 0.210613 0.230434 0.233669 0.242293 0.242949 0.248614 0.251880 0.261976 0.274113 0.285442 0.300083 0.320293 0.329068 0.333455 0.336522 0.345776 0.353942 0.358771 0.376632 0.382235 0.386088 0.391752 0.403508 0.416907 0.424293 0.434845 0.440518 0.447539 0.463270 0.489335 0.502030 0.525736 0.544386 0.550525 0.607460 0.627464 0.634801 0.669805 0.700783 0.712760 0.735606 0.769075 0.816726 0.842425 0.855583 0.862267 0.884929 0.896713 0.923075 0.939779 0.969474 0.982871 0.998439 1.037267 1.048860 1.063027 1.081311 1.086133 1.105557 1.181981 1.192521 1.222488 1.242035 1.275249 1.346580 1.375935 1.465173 1.694403 22.283231 22.456477 22.495595 22.562975 22.570252 22.574335 22.634838 22.662982 22.711216 22.781160 31.492262 41.560503 29.117439 22.045761 15.956732 15.957913 15.957366 15.956703 15.953996 15.954468 15.954798 15.954377 15.954784 15.956009 2.334490 2.093731 1.503773 1.609076 1.604738 1.727786 1.555967 1.412459 1.476215 1.554973 1.383449 1.166345 1.058768 1.396072 1.341713 1.357012 0.972073 1.191443 1.949609 1.327484 1.093852 1.223814 1.484261 1.553037 1.332094 1.583983 1.421235 1.194265 1.828247 1.464546 2.258426 1.754169 1.371442 1.815684 1.615591 1.592114 1.283109 1.136723 1.138017 1.197644 1.620469 1.090770 1.454831 1.191279 1.291307 1.277126 1.281751 0.977077 0.926267 1.057220 1.077600 1.475285 1.952754 1.343489 1.446623 1.023514 1.670919 1.490217 1.347556 1.324758 1.523609 1.753289 1.772402 1.564830 1.338128 1.487785 2.092995 2.185717 2.584466 2.093398 2.034843 1.725446 1.806522 2.012054 1.886828 2.208989 1.924202 1.833953 2.111432 1.768542 1.676497 1.727093 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5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13253 0.85917 0.97464 0.86270 1.29713 1.05832 1.01454 0.43377 0.25168 0.36172 1.15948 0.83069 0.84872 0.76478 0.93080 1.04227 1.03223 0.07026 0.19579 0.26863 1.17430 0.81432 0.75136 0.60454 0.80656 0.94760 0.88670 0.07570 0.17805 0.15769 1.17433 0.81433 0.75146 0.61420 0.85607 0.92782 0.84785 0.13927 0.16960 0.12600 1.17456 0.81394 0.79326 0.28795 0.90441 0.82684 0.74957 0.10758 0.08388 0.17678 1.17435 0.81396 0.75515 0.44591 0.88922 0.92361 0.79633 -0.05371 -0.23706 0.22024 1.17440 0.81399 0.75394 0.55596 0.92800 0.93016 0.74932 0.08295 0.10407 0.22934 1.17440 0.81400 0.75484 0.56117 0.91541 0.95141 0.73817 0.05034 0.17971 0.21381 1.17446 0.81405 0.76196 0.38740 0.89855 0.91856 0.74215 -0.10709 -0.23130 0.19269 1.17439 0.81404 0.75127 0.54904 0.91135 0.92990 0.77113 0.09019 0.17691 0.25303 1.17438 0.81405 0.75044 0.55832 0.92225 0.92192 0.77086 0.11194 0.08553 0.24515 1.17419 0.81432 0.72347 0.73189 0.87583 0.93302 0.92368 0.15063 0.25126 0.22649 0.50955 0.23129 0.51374 0.24380 0.51408 0.24584 0.51158 0.24328 0.51502 0.23921 0.51051 0.21869 0.51632 0.25162 0.51550 0.25166 0.50642 0.25619 0.51107 0.26355 0.50781 0.26122 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 N C C C C C C C C C C H H H H H H H H H H H -0.246202 -0.143653 -0.396820 -0.420924 0.081232 0.272008 -0.322141 -0.353250 0.448586 -0.421251 -0.354858 -0.804794 0.259169 0.242466 0.240080 0.245140 0.245771 0.270798 0.232061 0.232845 0.237383 0.225379 0.230974 0.00000 -4.25595082e-01 -1.13970010e+00 1.00529413e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0818 -2.8968 2.5552 4.0113 -56.4980 -70.0604 -75.3012 -7.0250 3.7160 2.5639 10.7885 -2.7739 -8.0147 -7.0250 3.7160 2.5639 5.1047 -13.5806 35.8999 -13.7848 -13.5064 19.8875 0.8451 -1.8402 18.5461 7.1055 -2427.3722 -520.8450 -192.7989 -38.5068 65.7832 -38.1600 66.2111 96.6500 59.8242 -529.3380 -495.1698 -138.1438 39.6988 43.3513 -9.5245 0 -516.915759 6.162E-9 2.404E-5 8.0210054,-2.0622912,-5.9587143,-5.2229135,2.7627442,1.9062105 C01 [X(C10H11N1O1)] -0.4255951 -1.1397001 1.0052941 @ 0.000011922 0.000048530 -0.000029460 0.000039354 0.000024048 -0.000009222 0.000036082 -0.000025926 -0.000010755 -0.000040304 0.000017802 -0.000018991 -0.000040482 -0.000099955 0.000037147 -0.000012683 0.000055137 0.000015122 -0.000044845 -0.000053860 -0.000005114 0.000025173 -0.000018703 0.000002640 0.000028532 0.000023256 -0.000004595 0.000021802 0.000020096 0.000002801 -0.000004003 -0.000013342 -0.000005193 -0.000046493 -0.000013003 0.000006061 -0.000024250 0.000004998 -0.000007389 -0.000006151 0.000007065 -0.000001298 -0.000002109 0.000000164 0.000018792 0.000006198 -0.000004572 0.000004323 0.000013959 0.000012387 0.000003556 -0.000013922 0.000005147 -0.000006889 0.000001316 -0.000003566 0.000000259 0.000003255 0.000002560 0.000003209 0.000015335 0.000004356 0.000002844 0.000017602 0.000003415 0.000000996 0.000014711 0.000003967 0.000001157 150.11309999999997 AuxInfo=1/0/N:12,10,11,7,8,3,4,9,6,5,2,1/E:(2,3)(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.1/rA:23O1NCCC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s2;s2s3;s1s2;s5;s6;s6;;s7s9;s8s9;s9;s3;s3;s4;s4;s7;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000250276 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:12,10,11,7,8,3,4,9,6,5,2,1/E:(2,3)(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.1/rA:23O1NCCC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s2;s2s3;s1s2;s5;s6;s6;;s7s9;s8s9;s9;s3;s3;s4;s4;s7;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23102.inp" -scrdir="/scratch/" chk=000250276-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000250276 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000150 0.000036 0.154628 0.036001 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.025303e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 639.6460977755 142 332 142 43 43 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 0 150.11309999999997 AuxInfo=1/0/N:12,10,11,7,8,3,4,9,6,5,2,1/E:(2,3)(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.1/rA:23O1NCCC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s2;s2s3;s1s2;s5;s6;s6;;s7s9;s8s9;s9;s3;s3;s4;s4;s7;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335553 0.000000 2.983603 1.475833 0.000000 3.545939 1.490384 1.536524 0.000000 1.268445 1.412081 2.557528 2.619683 0.000000 2.433413 2.466749 3.815829 3.328487 1.498555 0.000000 3.708730 2.892917 4.293889 3.394607 2.561122 1.418198 0.000000 2.878183 3.750568 4.976212 4.599091 2.504380 1.419645 2.445108 0.000000 5.133446 5.160944 6.531114 5.663977 4.356883 2.859153 2.464745 2.462651 0.000000 4.878270 4.300556 5.682198 4.677597 3.845825 2.453126 1.410927 2.817159 1.418961 0.000000 4.280919 4.914343 6.209118 5.607385 3.806335 2.453156 2.819765 1.406974 1.421893 2.436949 0.000000 6.619613 6.649110 8.016037 7.067070 5.874534 4.377005 3.859016 3.852488 1.517909 2.558785 2.554978 0.000000 2.822884 2.199570 1.096405 2.272314 2.786563 4.132270 4.869993 5.065964 6.887411 6.218945 6.369505 8.381141 0.000000 3.715765 2.188528 1.094530 2.282038 3.373845 4.641614 4.998952 5.856283 7.339063 6.397627 7.082736 8.814589 1.851777 0.000000 4.477853 2.206412 2.285889 1.095395 3.453837 3.951540 3.636129 5.304679 5.987840 4.818017 6.168491 7.302296 3.190291 2.614701 0.000000 3.764577 2.222968 2.264311 1.097021 2.892765 3.370131 3.502711 4.445087 5.471157 4.628547 5.371323 6.821283 2.565915 3.178300 1.852760 0.000000 4.033886 2.560833 3.871611 2.859683 2.789688 2.179042 1.094651 3.438275 3.453106 2.175936 3.914132 4.733359 4.644169 4.421419 2.821400 3.204818 0.000000 2.531625 4.056476 5.089616 4.998453 2.668904 2.164096 3.428122 1.095112 3.461641 3.912030 2.187201 4.740542 4.968922 5.977058 5.843513 4.824734 4.330445 0.000000 5.839626 4.948354 6.284094 5.143628 4.730512 3.443468 2.172653 3.913654 2.176644 1.096544 3.432286 2.762273 6.930043 6.911261 5.058024 5.137191 2.500015 5.008453 0.000000 4.936610 5.879296 7.116688 6.593467 4.674158 3.444236 3.916690 2.170289 2.179824 3.432336 1.096930 2.755280 7.168720 8.013954 7.210845 6.291865 5.011026 2.520199 4.340653 0.000000 6.982817 7.199761 8.616974 7.788325 6.344455 4.878454 4.460069 4.241743 2.176228 3.233226 2.932855 1.106960 8.990023 9.364661 8.033910 7.638693 5.336958 5.033123 3.436884 2.919843 0.000000 7.263055 6.956309 8.310924 7.223645 6.378445 4.896033 4.079079 4.640566 2.180964 2.672091 3.471664 1.103365 8.777707 9.058162 7.300303 7.001715 4.763306 5.615427 2.418849 3.820105 1.783826 0.000000 7.020315 7.205836 8.496312 7.536482 6.358853 4.892291 4.549360 4.174913 2.179256 3.345811 2.822456 1.105604 8.748770 9.373849 7.852575 7.143041 5.472637 4.930811 3.619707 2.708076 1.778341 1.787001 0.000000 C10H11NO 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 0 150.11309999999997 AuxInfo=1/0/N:12,10,11,7,8,3,4,9,6,5,2,1/E:(2,3)(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.1/rA:23O1NCCC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s2;s2s3;s1s2;s5;s6;s6;;s7s9;s8s9;s9;s3;s3;s4;s4;s7;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.3831405 0.5070358 0.4329318 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= 4465 NPrTT= 22863 LenC2= 4179 LenP2D= 14610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 7.96D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -516.698737796245 -516.632320360954 0.066417435291 -516.813895285741 -0.181574924787 -516.861446042197 -0.047550756455 -516.911723572829 -0.050277530632 -516.915123033767 -0.003399460938 -516.915577057760 -0.000454023993 -516.915647798772 -0.000070741012 -516.915654402097 -0.000006603324 -516.915743345688 -0.000088943592 -516.915743279892 0.000000065796 -516.915743491234 -0.000000211342 -516.915743514503 -0.000000023269 -516.915743521471 -0.000000006968 -516.915743521984 -0.000000000514 -516.915743522010 -0.000000000025 -516.915743522029 -0.000000000019 -516.915743522034 -0.000000000005 -516.915743522 18 5.143506254899e+02 -2.482558170271e+03 8.116457034835e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 402653184 MDV= 351025376 LenX= 351025376 LenY= 351004771 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= 10153 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= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015694. 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= 10153 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= 5.91D-15 1.39D-09 XBig12= 3.28D+02 1.24D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.91D-15 1.39D-09 XBig12= 9.73D+01 2.21D+00. 69 vectors produced by pass 2 Test12= 5.91D-15 1.39D-09 XBig12= 3.33D-01 6.41D-02. 69 vectors produced by pass 3 Test12= 5.91D-15 1.39D-09 XBig12= 7.45D-05 1.04D-03. 45 vectors produced by pass 4 Test12= 5.91D-15 1.39D-09 XBig12= 8.84D-09 1.02D-05. 3 vectors produced by pass 5 Test12= 5.91D-15 1.39D-09 XBig12= 7.09D-13 6.55D-08. 2 vectors produced by pass 6 Test12= 5.91D-15 1.39D-09 XBig12= 3.19D-16 1.96D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 326 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.167 0.117 117.932 -4.924 5.609 63.312 287.658 10.583 263.158 -16.491 19.484 102.254 (Enter /mnt/data/applications/G09/g09/l716.exe) PT745.500S 2018-02-10T17:39:12.000+01:00 -18.73776 -14.02863 -10.00136 -9.95362 -9.94510 -9.92544 -9.91859 -9.91349 -9.90982 -9.90892 -9.90806 -9.89847 -0.95189 -0.89517 -0.78558 -0.71739 -0.68130 -0.67069 -0.62575 -0.57777 -0.55261 -0.54223 -0.50690 -0.47867 -0.45489 -0.42264 -0.41479 -0.38958 -0.37989 -0.37686 -0.37423 -0.35666 -0.35112 -0.34478 -0.32662 -0.32108 -0.30949 -0.30379 -0.29795 -0.23252 -0.22585 -0.21993 -0.20037 -0.07814 -0.04233 0.00019 0.04517 0.06803 0.08173 0.09224 0.09677 0.10101 0.10749 0.13406 0.14199 0.14881 0.15263 0.16503 0.16996 0.17544 0.19203 0.20329 0.21061 0.23044 0.23367 0.24228 0.24294 0.24862 0.25188 0.26197 0.27411 0.28544 0.30009 0.32030 0.32907 0.33346 0.33653 0.34578 0.35395 0.35877 0.37664 0.38223 0.38607 0.39175 0.40355 0.41691 0.42431 0.43485 0.44054 0.44754 0.46326 0.48934 0.50205 0.52574 0.54439 0.55053 0.60746 0.62747 0.63481 0.66977 0.70079 0.71277 0.73559 0.76907 0.81674 0.84242 0.85561 0.86226 0.88493 0.89672 0.92307 0.93977 0.96946 0.98287 0.99843 1.03723 1.04886 1.06301 1.08131 1.08611 1.10558 1.18198 1.19253 1.22249 1.24204 1.27525 1.34655 1.37593 1.46519 1.69440 22.28323 22.45648 22.49559 22.56298 22.57025 22.57434 22.63484 22.66298 22.71122 22.78116 31.49226 41.56050 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 N C C C C C C C C C C H H H H H H H H H H H -0.246171 -0.143652 -0.396761 -0.420954 0.081175 0.272084 -0.322259 -0.353169 0.448700 -0.421258 -0.354941 -0.804832 0.259155 0.242456 0.240089 0.245142 0.245795 0.270750 0.232033 0.232869 0.237388 0.225377 0.230984 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.246171 -0.143652 0.104850 0.064277 0.081175 0.272084 -0.076464 -0.082419 0.448700 -0.189225 -0.122072 -0.111082 0.00000 -5.12022668e-01 -1.35106704e+00 6.34944488e-01 1.74166716e+02 1.17010448e-01 1.17931561e+02 -4.92448697e+00 5.60897113e+00 6.33119512e+01 -19.0274 -9.8578 -2.2519 -0.0004 0.0005 0.0005 4.8938 53.2444 74.1134 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 -17.6008 53.2223 74.0939 117.0176 129.0509 178.9957 242.5895 286.2458 327.3429 338.6688 406.8842 444.4477 484.6632 576.2934 629.6960 646.6290 684.4653 745.1763 785.9484 802.5373 840.2565 859.3382 864.1139 915.8354 971.6060 983.3799 993.5203 1001.6299 1010.5760 1039.6030 1047.3891 1096.9039 1109.2029 1118.4214 1122.5264 1141.6247 1185.8887 1223.0208 1227.6429 1305.9293 1367.0672 1372.9573 1396.2018 1408.6177 1463.6021 1468.7953 1472.2974 1480.1367 1503.0706 1556.8987 1590.7101 1620.5472 2977.7186 3056.9035 3071.8102 3083.1953 3086.5993 3123.5359 3126.0524 3157.6620 3161.7407 3174.5126 3192.9572 1.0319 4.0679 3.1785 4.3456 3.2035 3.8234 3.7919 4.2092 4.4251 3.4681 2.8487 4.8745 2.9598 5.5002 6.5948 5.9926 4.3566 2.8265 4.7824 1.0431 1.7109 1.7925 2.1043 5.2425 1.3620 1.4391 1.3687 1.1346 3.1518 2.6307 1.5798 1.2774 1.3496 1.4521 1.3927 1.4398 1.1564 3.3650 3.0910 1.2824 4.7389 4.9346 1.2546 3.5964 1.0752 1.0549 1.1018 1.2257 2.6692 8.2702 7.5510 6.3107 1.0375 1.0967 1.0498 1.0580 1.0991 1.0892 1.0892 1.0944 1.0957 1.1189 1.1177 0.0002 0.0068 0.0103 0.0351 0.0314 0.0722 0.1315 0.2032 0.2794 0.2344 0.2779 0.5673 0.4096 1.0763 1.5407 1.4763 1.2025 0.9247 1.7405 0.3958 0.7117 0.7799 0.9258 2.5907 0.7575 0.8199 0.7960 0.6706 1.8965 1.6752 1.0211 0.9056 0.9783 1.0702 1.0340 1.1056 0.9582 2.9656 2.7447 1.2886 5.2181 5.4805 1.4409 4.2044 1.3570 1.3408 1.4072 1.5821 3.5530 11.8110 11.2574 9.7646 5.4203 6.0384 5.8361 5.9256 6.1697 6.2609 6.2712 6.4291 6.4536 6.6437 6.7137 0.7736 2.1411 2.3755 2.2526 0.4948 10.4798 7.8639 3.6461 0.3347 4.8109 0.0650 4.3763 16.8684 6.9810 2.2056 1.6126 14.2485 19.6710 1.3794 17.2275 24.4528 0.6150 21.9285 2.4496 3.2796 0.3026 2.0089 3.7617 26.8407 61.7277 15.4400 1.0280 12.1896 37.1878 0.7113 3.4978 41.0773 3.9017 49.4884 2.5372 382.3311 35.4364 13.2750 20.8283 4.5462 13.4019 8.8414 22.2162 9.0584 142.2201 70.3447 48.2040 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