Gaussian 09 GINC-KIMIK2031 CBGUSER 000019068 EM64L-G09RevD.01 24-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 164.12309999999997 0 1 AuxInfo=1/0/N:12,10,11,8,9,6,7,5,13,3,4,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.2/rA:27N2NNNC3CC3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s2;;s1s5;;s5;s5;s7s8;s7s9;s7;s1s2s3;s6;s6;s8;s9;s10;s11;s12;s12;s12;s2;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8385.inp" -scrdir="/scratch/" chk=000019068.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 000019068 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 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 12 12 12 6 13 4 13 23 13 24 25 26 27 6 8 9 14 15 10 11 12 10 16 11 17 18 19 20 21 22 1.4569 1.3014 1.3803 1.3841 1.0148 1.3809 1.0144 1.0135 1.0192 1.019 1.5031 1.3891 1.3892 1.0982 1.0983 1.3947 1.3949 1.4914 1.3948 1.0865 1.3949 1.0863 1.0868 1.0868 1.0953 1.0953 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 6 4 4 13 13 13 24 2 2 26 6 6 8 1 1 1 5 5 14 10 10 11 5 5 10 5 5 11 7 7 8 7 7 9 7 7 7 20 20 21 1 1 2 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 23 23 24 25 25 26 27 27 8 9 9 5 14 15 14 15 15 11 12 12 10 16 16 11 17 17 8 18 18 9 19 19 20 21 22 21 22 22 2 3 3 117.434 118.9992 118.06 121.1291 120.9538 122.3925 116.6534 108.5041 108.473 106.0267 119.6082 119.565 120.8268 111.8551 110.3856 110.643 108.7311 108.4306 106.6257 120.0056 119.9896 120.0047 119.5914 121.007 119.4014 119.5805 121.0205 119.3987 119.9966 120.6897 119.3134 119.999 120.6917 119.3092 111.1573 111.1486 110.0698 106.9831 108.6828 108.6976 123.0543 126.3774 110.5673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 6 6 13 13 23 23 4 4 23 23 24 24 25 25 8 8 8 9 9 9 6 6 9 9 6 6 8 8 11 11 12 12 10 10 12 12 10 10 10 11 11 11 5 5 16 16 5 5 17 17 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 13 13 4 4 4 4 13 13 13 13 13 13 13 13 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 10 10 10 10 11 11 11 11 5 14 15 2 3 26 27 26 27 1 3 1 3 1 2 1 2 1 14 15 1 14 15 10 16 10 16 11 17 11 17 8 18 8 18 9 19 9 19 20 21 22 20 21 22 7 18 7 18 7 19 7 19 -177.687 61.1042 -56.6821 179.8329 0.2296 89.9859 -155.2578 -74.8701 39.8862 10.9579 -169.3832 175.3342 -5.0069 179.7443 0.0994 -0.4856 179.8695 -90.0004 32.1608 147.7206 89.9957 -147.8431 -32.2833 -179.9921 0.1544 0.0118 -179.8417 -179.999 -0.1678 -0.003 179.8283 0.0112 179.854 -179.9585 -0.1157 -0.0023 -179.8549 179.9674 0.1148 -149.6896 -30.6421 89.8406 30.3407 149.3882 -90.1291 -0.0159 -179.8609 179.84 -0.005 -0.0018 179.8528 -179.8358 0.0188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5153 LenP2D= 17312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 7.91D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00244 0.00574 0.00869 0.01148 0.01584 0.01706 0.01827 0.01907 0.02147 0.02156 0.02161 0.02170 0.02176 0.02198 0.02233 0.02573 0.02749 0.03830 0.04541 0.06246 0.07200 0.07270 0.07617 0.11661 0.13667 0.14512 0.15267 0.15849 0.15972 0.16002 0.16003 0.16010 0.16023 0.16039 0.16273 0.16715 0.18143 0.22025 0.22594 0.22976 0.23220 0.23693 0.24707 0.25107 0.26292 0.27064 0.29522 0.32406 0.33553 0.33881 0.34034 0.34211 0.34275 0.34502 0.35194 0.35214 0.35239 0.35538 0.37048 0.42295 0.43135 0.44356 0.44644 0.45262 0.45354 0.45731 0.46576 0.46959 0.47209 0.47854 0.48326 0.49239 0.52110 0.67422 RFO step: Lambda=-3.48181072D-08. 1 2 3 0.00161266 0.00000173 0.00000000 0.00000079 0.00000039 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 2.77951 2.47554 2.69779 2.67794 1.93354 2.64973 1.92332 1.91923 1.95471 1.94543 2.89053 2.67790 2.67066 2.10822 2.11349 2.68197 2.67959 2.87242 2.66750 2.07625 2.67049 2.06673 2.07375 2.07438 2.08769 2.08735 2.09342 2.08625 2.07948 1.97043 2.03212 2.10032 2.09481 2.06587 1.90374 1.90927 1.91508 2.09226 2.12380 2.06707 1.95638 1.93313 1.95187 1.88037 1.88698 1.85045 2.05575 2.11329 2.11397 2.10935 2.09000 2.08383 2.10511 2.05752 2.12055 2.11200 2.08331 2.08788 2.11708 2.08073 2.08537 1.94582 1.94690 1.94006 1.88482 1.87054 1.87209 2.08776 2.23069 1.96472 -2.87891 1.30353 -0.75641 3.04266 -0.10563 0.53030 -1.56451 -1.94932 2.23906 -0.01105 3.13627 2.44596 -0.68990 2.73182 -0.41608 -0.18141 2.95389 -3.06616 -0.93504 1.05773 0.08739 2.21851 -2.07191 -3.12819 0.00929 0.00183 3.13931 3.12787 -0.01467 -0.00193 3.13871 0.00572 -3.13616 -3.11594 0.02536 -0.00585 3.13594 3.11581 -0.02559 -2.57601 -0.46729 1.62128 0.58617 2.69490 -1.49972 -0.00384 3.13805 -3.14133 0.00056 0.00407 -3.13772 -3.13655 0.00485 -0.00004 -0.00001 0.00005 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00005 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00003 0.00000 -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 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00004 0.00008 -0.00001 0.00001 -0.00004 -0.00001 0.00000 0.00002 -0.00004 0.00001 0.00001 -0.00002 -0.00006 0.00002 0.00001 -0.00003 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00008 0.00007 0.00006 -0.00005 0.00007 -0.00007 -0.00005 0.00016 -0.00002 0.00000 0.00002 -0.00003 0.00000 -0.00002 0.00011 -0.00006 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00004 -0.00002 -0.00001 -0.00009 0.00010 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00004 -0.00001 0.00004 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00004 -0.00005 -0.00017 -0.00017 -0.00014 0.00012 0.00071 0.00059 0.00046 0.00034 0.00005 -0.00017 0.00031 0.00009 0.00023 0.00048 -0.00017 0.00008 0.00142 0.00148 0.00152 0.00181 0.00186 0.00190 0.00051 0.00052 0.00014 0.00015 -0.00049 -0.00058 -0.00012 -0.00021 -0.00006 -0.00012 -0.00006 -0.00012 0.00009 0.00012 0.00008 0.00012 -0.00017 -0.00020 -0.00018 -0.00016 -0.00019 -0.00018 -0.00005 0.00001 -0.00006 -0.00001 0.00000 -0.00003 0.00010 0.00007 -0.00005 0.00003 0.00011 0.00005 -0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00004 0.00003 0.00002 0.00000 0.00004 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00016 -0.00008 -0.00009 0.00011 0.00004 0.00006 0.00006 0.00000 -0.00012 -0.00010 -0.00004 0.00001 0.00003 0.00010 0.00016 -0.00004 -0.00011 -0.00008 -0.00004 0.00001 -0.00008 0.00006 -0.00003 -0.00003 0.00006 -0.00001 -0.00009 0.00010 0.00000 -0.00006 0.00006 -0.00001 -0.00001 0.00001 0.00006 0.00000 -0.00001 0.00000 -0.00002 -0.00004 0.00006 -0.00004 -0.00003 -0.00047 -0.00052 -0.00054 -0.00002 -0.00025 -0.00027 -0.00008 -0.00024 -0.00005 -0.00018 0.00002 -0.00029 -0.00010 0.00104 0.00082 0.00024 0.00002 0.00095 0.00115 0.00100 0.00097 0.00117 0.00102 -0.00002 0.00010 -0.00004 0.00008 0.00000 -0.00010 0.00002 -0.00008 -0.00007 -0.00003 -0.00001 0.00003 0.00004 0.00001 -0.00002 -0.00005 -0.00047 -0.00043 -0.00048 -0.00040 -0.00036 -0.00042 0.00007 0.00003 -0.00006 -0.00009 -0.00002 0.00001 0.00008 0.00011 -0.00010 -0.00001 0.00020 0.00005 -0.00002 -0.00006 -0.00002 0.00000 0.00004 0.00000 0.00004 0.00003 -0.00002 -0.00002 0.00003 0.00003 -0.00003 -0.00001 -0.00003 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00020 -0.00008 0.00000 0.00019 0.00010 0.00001 0.00012 -0.00007 -0.00017 0.00006 -0.00006 0.00002 0.00005 0.00007 0.00016 -0.00007 0.00000 -0.00015 -0.00003 0.00002 -0.00007 0.00006 -0.00005 0.00001 0.00003 -0.00002 -0.00018 0.00020 0.00001 -0.00004 0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00003 0.00000 0.00000 -0.00003 0.00004 -0.00006 0.00002 -0.00052 -0.00068 -0.00071 -0.00016 -0.00013 0.00044 0.00051 0.00022 0.00029 -0.00013 -0.00016 0.00002 -0.00001 0.00127 0.00130 0.00007 0.00010 0.00238 0.00263 0.00252 0.00278 0.00303 0.00293 0.00049 0.00062 0.00010 0.00024 -0.00050 -0.00068 -0.00010 -0.00028 -0.00013 -0.00015 -0.00007 -0.00009 0.00013 0.00013 0.00007 0.00007 -0.00063 -0.00062 -0.00066 -0.00057 -0.00056 -0.00060 0.00002 0.00004 -0.00012 -0.00010 -0.00002 -0.00001 0.00018 0.00018 2.77941 2.47553 2.69798 2.67799 1.93352 2.64968 1.92330 1.91923 1.95476 1.94543 2.89057 2.67793 2.67065 2.10820 2.11351 2.68200 2.67956 2.87241 2.66747 2.07625 2.67050 2.06674 2.07376 2.07438 2.08769 2.08736 2.09342 2.08645 2.07940 1.97042 2.03230 2.10041 2.09483 2.06600 1.90367 1.90910 1.91514 2.09220 2.12381 2.06711 1.95644 1.93329 1.95180 1.88038 1.88683 1.85042 2.05577 2.11321 2.11403 2.10930 2.09001 2.08387 2.10509 2.05735 2.12075 2.11201 2.08327 2.08791 2.11707 2.08073 2.08538 1.94585 1.94688 1.94008 1.88482 1.87054 1.87205 2.08780 2.23063 1.96474 -2.87943 1.30285 -0.75713 3.04250 -0.10576 0.53074 -1.56400 -1.94910 2.23935 -0.01118 3.13611 2.44598 -0.68991 2.73309 -0.41478 -0.18134 2.95399 -3.06378 -0.93241 1.06025 0.09017 2.22154 -2.06898 -3.12771 0.00991 0.00193 3.13954 3.12737 -0.01535 -0.00203 3.13843 0.00559 -3.13631 -3.11601 0.02527 -0.00572 3.13607 3.11587 -0.02553 -2.57664 -0.46791 1.62062 0.58561 2.69434 -1.50031 -0.00382 3.13809 -3.14145 0.00046 0.00405 -3.13773 -3.13637 0.00503 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000011 0.004872 0.001613 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.715463e-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 R25 R26 R27 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 12 12 12 6 13 4 13 23 13 24 25 26 27 6 8 9 14 15 10 11 12 10 16 11 17 18 19 20 21 22 1.4709 1.31 1.4276 1.4171 1.0232 1.4022 1.0178 1.0156 1.0344 1.0295 1.5296 1.4171 1.4133 1.1156 1.1184 1.4192 1.418 1.52 1.4116 1.0987 1.4132 1.0937 1.0974 1.0977 1.1048 1.1046 1.1078 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 6 4 4 13 13 13 24 2 2 26 6 6 8 1 1 1 5 5 14 10 10 11 5 5 10 5 5 11 7 7 8 7 7 9 7 7 7 20 20 21 1 1 2 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 23 23 24 25 25 26 27 27 8 9 9 5 14 15 14 15 15 11 12 12 10 16 16 11 17 17 8 18 18 9 19 19 20 21 22 21 22 22 2 3 3 119.5332 119.1457 112.8972 116.4317 120.3393 120.024 118.3657 109.0763 109.3933 109.7262 119.8777 121.6846 118.4343 112.0921 110.7599 111.834 107.7375 108.1158 106.023 117.786 121.0824 121.1216 120.8566 119.7481 119.3949 120.6139 117.8874 121.4986 121.0084 119.3648 119.6268 121.2998 119.2173 119.4829 111.4874 111.549 111.1571 107.992 107.1741 107.2627 119.6197 127.8091 112.5702 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 13 6 6 13 13 23 23 4 4 23 23 24 24 25 25 8 8 8 9 9 9 6 6 9 9 6 6 8 8 11 11 12 12 10 10 12 12 10 10 10 11 11 11 5 5 16 16 5 5 17 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 6 6 6 13 13 4 4 4 4 13 13 13 13 13 13 13 13 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 10 10 10 10 11 11 11 5 14 15 2 3 26 27 26 27 1 3 1 3 1 2 1 2 1 14 15 1 14 15 10 16 10 16 11 17 11 17 8 18 8 18 9 19 9 19 20 21 22 20 21 22 7 18 7 18 7 19 7 -164.9493 74.687 -43.3392 174.3314 -6.052 30.3838 -89.6398 -111.6877 128.2887 -0.6333 179.6948 140.1433 -39.5286 156.5216 -23.8394 -10.3938 169.2452 -175.678 -53.5737 60.6034 5.007 127.1113 -118.7116 -179.2321 0.532 0.105 179.8691 179.2137 -0.8405 -0.1108 179.835 0.3279 -179.6888 -178.5302 1.4531 -0.335 179.6761 178.5226 -1.4663 -147.5947 -26.7737 92.8925 33.5853 154.4063 -85.9275 -0.2199 179.7968 -179.9849 0.0318 0.233 -179.7781 -179.7108 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.12309999999997 AuxInfo=1/0/N:12,10,11,8,9,6,7,5,13,3,4,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.2/rA:27N2NNNC3CC3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s2;;s1s5;;s5;s5;s7s8;s7s9;s7;s1s2s3;s6;s6;s8;s9;s10;s11;s12;s12;s12;s2;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.360994 0.000000 2.394199 2.272787 0.000000 2.774205 1.380280 3.555350 0.000000 2.452041 4.812254 4.287103 5.035359 0.000000 1.456939 3.668487 2.797534 4.226125 1.503120 0.000000 5.009514 7.278654 7.055269 7.148460 2.778079 4.281198 0.000000 3.278680 5.539121 5.138379 5.587314 1.389090 2.500426 2.415796 0.000000 3.278122 5.514211 5.089909 5.679088 1.389161 2.499939 2.416022 2.415996 0.000000 4.507274 6.755712 6.492421 6.643044 2.405971 3.782123 1.394736 1.394832 2.789814 0.000000 4.506809 6.735243 6.454134 6.720318 2.405953 3.781788 1.394901 2.789650 1.394895 2.415965 0.000000 6.457912 8.680485 8.543922 8.442919 4.269436 5.772555 1.491357 3.781534 3.781861 2.499766 2.500098 0.000000 1.301385 1.384109 1.380900 2.381869 3.652990 2.358683 6.294329 4.468870 4.442927 5.757376 5.737226 7.751673 0.000000 2.107946 4.001662 2.786674 4.660010 2.127354 1.098212 4.749299 2.622173 3.335746 3.989043 4.490432 6.213112 2.682120 0.000000 2.111242 3.982522 2.728047 4.745021 2.123594 1.098349 4.744140 3.332711 2.616707 4.486323 3.983402 6.207796 2.656727 1.761443 0.000000 3.361176 5.409910 4.978282 5.483353 2.159885 2.717528 3.396365 1.086528 3.404595 2.148050 3.876133 4.646490 4.384758 2.442998 3.679733 0.000000 3.360269 5.364425 4.888886 5.649012 2.159917 2.716854 3.396375 3.404478 1.086318 3.876086 2.147904 4.646666 4.337613 3.681292 2.438042 4.309012 0.000000 5.307726 7.460077 7.250072 7.269376 3.387249 4.646464 2.161879 2.147331 3.876557 1.086802 3.405445 2.718430 6.516877 4.680517 5.427150 2.460321 4.962849 0.000000 5.307011 7.426977 7.188806 7.395035 3.387200 4.645961 2.162012 3.876350 2.147305 3.405391 1.086758 2.718922 6.485083 5.430819 4.674682 4.962853 2.460144 4.311232 0.000000 7.020972 9.261093 9.013065 9.097795 4.775529 6.252104 2.145485 4.523810 4.025788 3.362978 2.655393 1.095341 8.291569 6.755015 6.515388 5.463400 4.717187 3.701766 2.470538 0.000000 7.021749 9.272958 9.032943 9.057990 4.775240 6.251916 2.145345 4.026033 4.523168 2.656082 3.362164 1.095300 8.302215 6.520894 6.748704 4.717948 5.462275 2.472149 3.700557 1.760770 0.000000 6.697814 8.784676 8.925698 8.379238 4.757165 6.233182 2.131335 4.263954 4.265796 3.013982 3.016381 1.094571 7.997178 6.747696 6.743627 5.085368 5.087783 3.133051 3.137126 1.779314 1.779446 0.000000 3.269570 1.014833 2.432918 2.062250 5.708870 4.455157 8.248392 6.436054 6.427228 7.694426 7.686999 9.665757 2.097129 4.658631 4.656246 6.234133 6.217997 8.380365 8.368194 10.235798 10.240760 9.791383 0.000000 3.290992 2.426582 1.014408 3.795048 5.298355 3.811610 8.062154 6.128090 6.072303 7.488508 7.442934 9.549216 2.092103 3.747982 3.688153 5.911320 5.807964 8.223142 8.148970 10.017200 10.041841 9.909834 2.145898 0.000000 2.702554 3.230863 1.013529 4.442194 4.024065 2.542013 6.787626 4.883019 4.831579 6.231337 6.191143 8.275250 2.105631 2.348413 2.275922 4.745776 4.651185 6.996915 6.932944 8.688639 8.708904 8.772191 3.445740 1.725887 0.000000 3.174626 1.958764 3.926372 1.019154 5.320123 4.553099 7.361772 5.637055 6.137103 6.690432 7.116746 8.628791 2.835205 4.794529 5.227527 5.356758 6.260645 7.183253 7.880539 9.376073 9.146165 8.546869 2.457938 4.139632 4.780936 0.000000 3.692630 1.958296 4.225461 1.019023 5.946151 5.143766 7.980972 6.550212 6.469074 7.557758 7.487443 9.234153 3.187732 5.623807 5.559952 6.486236 6.339339 8.194288 8.078279 9.858181 9.899070 9.105718 2.272131 4.283201 5.172529 1.628047 0.000000 2.0072705 0.3118492 0.2995613 -9.89811 -9.88758 -9.88014 -9.87674 -9.87653 -9.87621 -9.87590 -9.87045 -0.93019 -0.85678 -0.78484 -0.76445 -0.71916 -0.69365 -0.65846 -0.63196 -0.57796 -0.53298 -0.53242 -0.51293 -0.49565 -0.48660 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22.60562 22.62732 22.67949 22.71384 22.73886 22.83972 31.40515 31.47688 31.50609 31.59461 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.02546 -14.00725 -14.00404 -13.93201 -9.97694 -9.89811 -9.88758 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.15964 0.83048 0.87429 0.69878 0.90178 1.07865 0.97697 -0.00700 0.23292 0.29482 1.15901 0.83135 0.81861 0.68265 0.96288 0.89096 1.28387 0.16852 0.09550 0.52937 1.15902 0.83144 0.81479 0.72392 0.97121 0.97158 1.22881 0.19161 0.21037 0.58291 1.15947 0.83086 0.86361 0.78948 1.20194 0.82356 1.00423 0.46221 0.11546 0.19386 1.17435 0.81387 0.76117 0.34549 0.89853 0.78716 0.92456 -0.14072 0.12798 -0.24242 1.17423 0.81413 0.72972 0.71391 0.87708 0.85957 0.94612 0.10310 0.16915 0.25098 1.17436 0.81402 0.75944 0.34747 0.89673 0.78288 0.92531 -0.11093 0.17158 -0.22638 1.17435 0.81399 0.75430 0.52205 0.91580 0.78303 0.93636 0.11219 0.22618 0.17865 1.17436 0.81399 0.75437 0.52384 0.91571 0.78522 0.93397 0.10969 0.24592 0.15776 1.17435 0.81401 0.75146 0.52550 0.91626 0.79142 0.92826 0.12974 0.24159 0.14129 1.17435 0.81401 0.75160 0.52562 0.91633 0.79048 0.92890 0.13024 0.22484 0.15713 1.17416 0.81428 0.72589 0.71338 0.88986 0.92777 0.93588 0.15985 0.22961 0.24812 1.17438 0.81456 0.78429 0.14526 0.90703 0.82034 0.82909 0.01711 0.07381 0.16854 0.52098 0.27994 0.52120 0.28414 0.52147 0.24383 0.52125 0.24232 0.52189 0.24687 0.52181 0.24647 0.51467 0.26468 0.51470 0.26498 0.51245 0.25224 0.50575 0.22876 0.49923 0.21611 0.49365 0.16010 0.51240 0.22425 0.51261 0.22211 -5.0695 -1.5871 -1.2136 5.4490 -39.4511 -72.7841 -74.9640 1.7189 3.8353 -2.2110 22.9487 -10.3844 -12.5643 1.7189 3.8353 -2.2110 -176.6034 0.5308 -0.1110 -43.0499 31.0245 -6.1178 12.6778 2.2137 -3.8490 0.0865 -3015.7923 -438.7294 -324.2414 -121.8195 11.7763 -36.1690 2.5944 -2.6770 -7.7345 -604.3094 -730.6063 -143.7224 -6.0966 10.2101 -18.3920 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.12309999999997 AuxInfo=1/0/N:12,10,11,8,9,6,7,5,13,3,4,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.2/rA:27N2NNNC3CC3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s2;;s1s5;;s5;s5;s7s8;s7s9;s7;s1s2s3;s6;s6;s8;s9;s10;s11;s12;s12;s12;s2;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.357821 0.000000 2.436045 2.345124 0.000000 2.761997 1.427607 3.672248 0.000000 2.489055 4.818651 4.395848 4.961519 0.000000 1.470854 3.711548 2.902434 4.228121 1.529603 0.000000 5.149761 7.336764 7.240324 7.090552 2.869532 4.398939 0.000000 3.805753 6.145263 5.379387 6.370553 1.417081 2.550952 2.463922 0.000000 2.831837 4.897167 5.125184 4.632679 1.413255 2.570569 2.467737 2.431580 0.000000 4.947325 7.267317 6.723930 7.293840 2.460198 3.856060 1.419236 1.411580 2.814163 0.000000 4.243951 6.248525 6.522552 5.838882 2.455284 3.867952 1.417977 2.807813 1.413161 2.429233 0.000000 6.629032 8.758498 8.755123 8.397334 4.389345 5.918786 1.520019 3.859929 3.863055 2.559718 2.559127 0.000000 1.310001 1.417106 1.402179 2.452927 3.697844 2.403972 6.422504 4.924610 4.107159 6.148905 5.516371 7.907555 0.000000 2.138057 4.174301 3.057025 4.798661 2.150366 1.115624 4.855066 2.778678 3.307396 4.127893 4.499664 6.342630 2.840709 0.000000 2.153572 4.007421 2.736166 4.734969 2.157402 1.118408 4.853549 2.833870 3.266042 4.161601 4.465968 6.348226 2.658851 1.784448 0.000000 4.182872 6.458830 5.295714 6.897346 2.181822 2.749570 3.452233 1.098703 3.430668 2.173053 3.906454 4.731729 5.124184 2.680472 2.779299 0.000000 2.406351 4.112275 4.792756 3.649404 2.153899 2.748748 3.464443 3.413802 1.093664 3.907659 2.192745 4.750138 3.585273 3.563048 3.495590 4.322434 0.000000 5.927126 8.262826 7.535224 8.356144 3.449315 4.724804 2.178513 2.174473 3.911498 1.097381 3.426917 2.763911 7.084332 4.862267 4.912101 2.493342 5.004926 0.000000 4.858328 6.611358 7.214019 5.977123 3.444185 4.743627 2.176050 3.905493 2.174612 3.426446 1.097715 2.760988 6.085538 5.420806 5.369638 5.004150 2.524941 4.337804 0.000000 6.952670 8.925386 9.142378 8.436450 4.908910 6.415601 2.182007 4.607181 4.130246 3.421354 2.741151 1.104756 8.205415 6.977055 6.824488 5.550946 4.854356 3.739636 2.546970 0.000000 7.283968 9.476573 9.253841 9.229145 4.909995 6.409742 2.182640 4.110244 4.626378 2.714851 3.441913 1.104576 8.530864 6.792241 6.695901 4.802832 5.589358 2.499028 3.771700 1.787297 0.000000 7.057019 9.185771 9.249245 8.762755 4.886955 6.390718 2.180175 4.372496 4.340365 3.115688 3.065904 1.107791 8.362308 6.679289 6.954351 5.209900 5.175607 3.242146 3.154376 1.780570 1.781440 0.000000 3.176285 1.023183 2.549030 2.054659 5.664788 4.448547 8.251787 6.948933 5.824316 8.123560 7.186307 9.685407 2.084691 4.722229 4.722172 7.173124 5.055473 9.093944 7.556793 9.887438 10.404090 10.068098 0.000000 3.302322 2.536475 1.017778 3.950984 5.322520 3.860569 8.133930 6.304524 5.988277 7.638461 7.380033 9.640003 2.108008 4.062913 3.559650 6.199835 5.582254 8.442734 8.023610 9.975855 10.127828 10.175756 2.498563 0.000000 2.723377 3.281753 1.015614 4.525675 4.164988 2.653088 7.017700 4.925743 5.136373 6.320430 6.485733 8.534597 2.103018 2.570056 2.338043 4.659469 5.016005 7.029406 7.295042 9.024791 8.941747 9.023170 3.505167 1.746291 0.000000 2.383715 2.018236 3.888340 1.034390 4.342733 3.791588 6.347565 5.744294 3.924224 6.598240 5.094158 7.632367 2.535981 4.302410 4.505772 6.339259 2.945201 7.666281 5.233194 7.717659 8.503566 7.914691 2.684592 4.396044 4.584113 0.000000 3.109279 2.018393 4.113258 1.029478 5.056824 4.487927 6.982571 6.459847 4.580104 7.288657 5.690950 8.230289 2.917095 5.243403 4.867510 7.058596 3.564080 8.361643 5.736287 8.154531 9.048966 8.686319 2.768377 4.317611 4.963467 1.687791 0.000000 1.9718206 0.3240408 0.2806829 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= 153 153 153 153 153 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5154 LenP2D= 17330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 8.38D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -569.240037367014 -569.241628790175 -0.001591423161 -569.444256788893 -0.202627998717 -569.385392968870 0.058863820022 -569.526317631540 -0.140924662670 -569.534905496159 -0.008587864619 -569.535320326779 -0.000414830620 -569.535407863911 -0.000087537132 -569.535414495680 -0.000006631769 -569.535415585806 -0.000001090125 -569.535421386803 -0.000005800998 -569.535421585166 -0.000000198362 -569.535421580795 0.000000004370 -569.535421613301 -0.000000032505 -569.535421615319 -0.000000002018 -569.535421615558 -0.000000000239 -569.535421615566 -0.000000000008 -569.535421615563 0.000000000003 -569.535421616 18 5.676188694037e+02 -2.819023210511e+03 9.360315966760e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.99449628e+00 -6.24425572e-01 -4.77457832e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000227572 0.015701006 -0.000683855 -0.006178449 -0.007306639 0.007941572 -0.010566013 -0.026254325 -0.003461371 -0.007901625 0.027562782 -0.003415213 -0.024305007 -0.007680736 -0.001381134 -0.003352950 -0.002177543 0.000048049 0.013724283 0.002119114 0.000387665 0.004737763 0.003332799 -0.010200212 0.004838653 0.000083141 0.010522619 -0.002724368 0.001238983 -0.009751215 -0.002745773 -0.001792862 0.009600388 0.009178668 -0.000566905 0.000000250 0.008528753 -0.002274693 0.004453855 -0.000334808 -0.006917413 -0.010661237 -0.000291820 -0.010025847 0.008269035 -0.005264838 -0.000836848 -0.004572966 -0.005375418 -0.002150656 0.004177369 0.005324065 0.001981873 -0.004533543 0.005291644 0.000513244 0.004941838 0.003672899 -0.000151443 0.005572659 0.003746136 0.001535959 -0.005392629 0.004118431 0.007781566 0.001175170 -0.005747623 -0.009996340 -0.003587683 -0.002944199 -0.002494325 0.000119274 0.003323630 0.001986032 0.000776858 0.009496157 0.008845041 -0.015472738 0.001524239 0.007945034 0.015127196 0.027562782 0.007976676 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -569.572548842087 -569.572577292057 -0.000028449969 -569.572577274042 0.000000018015 -569.572577411043 -0.000000137002 -569.572577423261 -0.000000012218 -569.572577424186 -0.000000000925 -569.572577424208 -0.000000000022 -569.572577424227 -0.000000000018 -569.572577424 8 5.667190783915e+02 -2.803346753936e+03 9.284383328852e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.028767 -14.017201 -14.000302 -13.963132 -9.993720 -9.923437 -9.900882 -9.897831 -9.891028 -9.890206 -9.887586 -9.882924 -9.882680 -0.914749 -0.848519 -0.794954 -0.761988 -0.710719 -0.693414 -0.657139 -0.637932 -0.586135 -0.541093 -0.531171 -0.503066 -0.495885 -0.476633 -0.443559 -0.428734 -0.423842 -0.417253 -0.394259 -0.388275 -0.377642 -0.361417 -0.354798 -0.344865 -0.326728 -0.324673 -0.291134 -0.287712 -0.280272 -0.223574 -0.210688 -0.203061 -0.197819 -0.193948 -0.179565 -0.025269 -0.016607 0.010412 0.041358 0.073412 0.084513 0.101273 0.103977 0.106572 0.112495 0.126768 0.133749 0.144302 0.149625 0.158095 0.167370 0.171214 0.180100 0.194285 0.196686 0.200644 0.216189 0.220416 0.234651 0.241512 0.257115 0.259835 0.261606 0.281041 0.290615 0.305697 0.318872 0.338003 0.351527 0.356752 0.358589 0.371398 0.372795 0.389231 0.402451 0.407087 0.413567 0.423343 0.427320 0.428370 0.441076 0.446210 0.453117 0.456173 0.466365 0.473470 0.497450 0.504472 0.513421 0.523266 0.532574 0.553072 0.586831 0.595717 0.634470 0.647266 0.656439 0.677252 0.694136 0.723742 0.739973 0.765053 0.771975 0.795637 0.824334 0.839229 0.899314 0.906018 0.908836 0.926273 0.949302 0.952708 0.974467 0.983049 1.015250 1.030733 1.043400 1.063589 1.069215 1.094302 1.102001 1.106548 1.175312 1.216883 1.271785 1.282897 1.335978 1.371442 1.402113 1.446788 1.483744 1.517474 22.338047 22.411511 22.549612 22.593889 22.610466 22.654067 22.683175 22.727023 22.804470 31.403496 31.465309 31.498535 31.567947 22.048142 22.047242 22.050437 22.046967 15.959804 15.957917 15.956687 15.955171 15.954844 15.955166 15.954974 15.956250 15.954393 1.884648 1.955300 1.924590 1.534376 1.898323 1.618144 1.598749 1.505979 1.622026 1.565775 1.505066 1.459108 1.408688 1.429307 1.368034 1.124729 1.631306 1.438547 1.021141 1.333570 1.408477 0.926299 1.190774 1.397059 1.239408 1.290873 1.050625 1.488876 1.366440 1.733807 1.155809 1.659803 1.547215 1.602847 1.675829 1.347908 1.424684 1.917713 1.444114 1.403902 1.428215 1.223083 1.391072 1.388715 1.208479 1.201405 1.285052 1.301519 1.797475 1.277572 1.208122 1.270896 1.076725 1.528077 1.381188 1.373929 1.739811 1.527713 1.691666 1.230962 1.357528 1.223390 1.237080 1.320968 1.386515 1.128733 1.429911 1.347153 1.846503 1.738803 1.279847 1.817901 1.816035 2.145704 2.047751 1.936326 1.894446 1.823680 1.758015 1.907370 2.149234 1.656355 1.932075 2.117736 2.233292 1.970701 1.876195 2.442644 2.273449 1.949747 2.163859 2.188495 2.069849 2.462585 2.376404 3.348841 2.845644 1.904409 2.192189 2.292518 2.301380 2.321388 2.348475 2.436277 2.558288 2.584887 3.065559 3.141446 3.132104 2.729662 2.975240 2.948060 2.972129 3.031948 2.874148 3.042713 2.763902 2.754571 2.672851 2.747874 2.688097 2.610721 2.668013 2.884662 2.788234 2.703395 3.076186 3.041833 3.512519 3.358787 3.190901 3.695518 57.408151 57.400408 57.413995 57.408814 57.404627 57.391242 57.383245 57.396840 57.382125 80.085748 80.064244 80.067552 80.070791 5.667190783915D+02 PT3295.800S 2017-04-24T22:25:15.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 N N N N C C C C C C C C C H H H H H H H H H H H H H H -0.041345 -0.422731 -0.685642 -0.444701 0.550040 -0.637976 0.465521 -0.416912 -0.414804 -0.413867 -0.413508 -0.818807 0.265602 0.199076 0.194657 0.234698 0.236434 0.231242 0.231714 0.220647 0.220322 0.235313 0.265493 0.284658 0.346242 0.263351 0.265284 0.00000 -9.92344 -9.90088 -9.89783 -9.89103 -9.89021 -9.88759 -9.88292 -9.88268 -0.91475 -0.84852 -0.79495 -0.76199 -0.71072 -0.69341 -0.65714 -0.63793 -0.58613 -0.54109 -0.53117 -0.50307 -0.49588 -0.47663 -0.44356 -0.42873 -0.42384 -0.41725 -0.39426 -0.38828 -0.37764 -0.36142 -0.35480 -0.34486 -0.32673 -0.32467 -0.29113 -0.28771 -0.28027 -0.22357 -0.21069 -0.20306 -0.19782 -0.19395 -0.17957 -0.02527 -0.01661 0.01041 0.04136 0.07341 0.08451 0.10127 0.10398 0.10657 0.11249 0.12677 0.13375 0.14430 0.14963 0.15809 0.16737 0.17121 0.18010 0.19429 0.19669 0.20064 0.21619 0.22042 0.23465 0.24151 0.25711 0.25983 0.26161 0.28104 0.29061 0.30570 0.31887 0.33800 0.35153 0.35675 0.35859 0.37140 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.15962 0.83053 0.86659 0.71609 0.91223 1.06725 0.97928 -0.00476 0.31573 0.30027 1.15922 0.83116 0.82820 0.72561 0.96733 0.98265 1.12046 0.15836 0.25400 0.36549 1.15906 0.83142 0.81634 0.72814 1.03911 1.01795 1.09658 0.30915 0.29415 0.37772 1.15945 0.83100 0.85332 0.77462 1.13558 0.94692 0.93983 0.40384 0.30892 0.17393 1.17441 0.81395 0.75649 0.40926 0.89401 0.85373 0.82905 -0.14979 -0.02016 0.03481 1.17428 0.81420 0.72757 0.69963 0.85805 0.88424 0.90950 0.09012 0.18494 0.19742 1.17443 0.81408 0.75749 0.38811 0.89835 0.84782 0.82435 -0.13641 -0.03069 0.02277 1.17438 0.81407 0.74892 0.54679 0.91770 0.86176 0.83715 0.03425 0.21986 0.22705 1.17439 0.81399 0.75178 0.55900 0.93925 0.84958 0.82317 0.10395 0.18076 0.20410 1.17440 0.81406 0.75087 0.54309 0.92439 0.85578 0.82977 0.15938 0.15760 0.19091 1.17440 0.81404 0.75026 0.54894 0.91573 0.85779 0.83611 0.04033 0.21699 0.22632 1.17420 0.81432 0.72358 0.72827 0.87958 0.92412 0.92433 0.16417 0.23877 0.24004 1.17444 0.81452 0.78352 0.19059 0.89537 0.81890 0.81410 0.04126 0.09975 0.13998 0.51073 0.27172 0.50894 0.28836 0.51697 0.26518 0.51176 0.21940 0.51707 0.25920 0.51680 0.26017 0.51015 0.26686 0.51065 0.26874 0.50744 0.26004 0.49702 0.20332 0.49161 0.19381 0.49358 0.17050 0.49199 0.20400 0.50150 0.20734 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 N N N N C C C C C C C C C H H H H H H H H H H H H H H -0.142834 -0.392471 -0.669631 -0.527406 0.404237 -0.539962 0.439706 -0.381916 -0.399960 -0.400247 -0.380892 -0.811389 0.227587 0.217548 0.202695 0.217844 0.268844 0.223738 0.223038 0.222988 0.220608 0.232520 0.299663 0.314587 0.335922 0.304015 0.291166 0.00000 -5.70838657e-01 -1.06183118e+00 -3.72349860e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4509 -2.6989 -0.9464 3.2070 -64.4428 -74.1280 -76.6201 12.5903 3.9548 5.9724 7.2875 -2.3977 -4.8898 12.5903 3.9548 5.9724 -7.2256 -20.7754 13.7087 2.6985 -51.0434 -17.9579 5.6011 -3.1769 -5.8583 6.6554 -3700.9469 -519.3387 -338.3673 152.5508 180.9026 -9.1854 -140.1757 98.3428 -130.6988 -765.3972 -782.9194 -133.9112 -54.8360 69.0528 -24.9144 0 -569.5725774 9.162E-9 1.916E-5 5.4180854,-1.782648,-3.6354374,9.3605811,2.9403155,4.4403448 C01 [X(C9H14N4)] -0.5708387 -1.0618312 -0.3723499 @ -0.000002927 -0.000053323 -0.000055426 -0.000048989 -0.000038833 -0.000033917 0.000006407 -0.000011887 0.000018396 0.000016890 0.000053651 0.000030263 0.000007658 0.000024059 0.000012878 -0.000046649 0.000048217 0.000034856 -0.000002809 0.000023442 0.000024900 0.000017258 -0.000021886 -0.000008755 0.000015767 0.000010397 0.000020026 -0.000018766 -0.000013624 -0.000016664 0.000015923 -0.000013836 -0.000011978 -0.000010221 -0.000009579 -0.000005115 0.000026796 0.000010321 0.000016996 0.000008732 -0.000008209 -0.000000510 0.000008205 -0.000008755 0.000003929 -0.000005729 -0.000000458 -0.000003026 -0.000018897 -0.000009038 -0.000016563 0.000005919 -0.000001183 0.000002938 0.000003430 0.000001945 -0.000000636 0.000003308 0.000004915 -0.000000999 0.000004469 -0.000007204 -0.000000944 0.000005591 -0.000006050 -0.000004806 0.000008917 0.000004812 0.000009560 -0.000010089 0.000017756 -0.000007891 0.000002468 0.000003242 0.000001327 0.000002725 0.000004092 -0.000005838 0.000004612 -0.000002985 -0.000002999 164.12309999999997 AuxInfo=1/0/N:12,10,11,8,9,6,7,5,13,3,4,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.2/rA:27N2NNNC3CC3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s2;;s1s5;;s5;s5;s7s8;s7s9;s7;s1s2s3;s6;s6;s8;s9;s10;s11;s12;s12;s12;s2;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000019068 EM64L-G09RevD.01 24-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H14N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.12309999999997 0 1 AuxInfo=1/0/N:12,10,11,8,9,6,7,5,13,3,4,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.2/rA:27N2NNNC3CC3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s2;;s1s5;;s5;s5;s7s8;s7s9;s7;s1s2s3;s6;s6;s8;s9;s10;s11;s12;s12;s12;s2;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9617.inp" -scrdir="/scratch/" chk=000019068-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 000019068 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 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000031 0.139173 0.033406 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.872942e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 738.6167782782 158 368 158 48 48 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.12309999999997 AuxInfo=1/0/N:12,10,11,8,9,6,7,5,13,3,4,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.2/rA:27N2NNNC3CC3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s2;;s1s5;;s5;s5;s7s8;s7s9;s7;s1s2s3;s6;s6;s8;s9;s10;s11;s12;s12;s12;s2;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.357821 0.000000 2.436045 2.345124 0.000000 2.761997 1.427607 3.672248 0.000000 2.489054 4.818651 4.395848 4.961519 0.000000 1.470854 3.711548 2.902434 4.228121 1.529603 0.000000 5.149761 7.336764 7.240325 7.090553 2.869532 4.398940 0.000000 3.805752 6.145263 5.379387 6.370553 1.417081 2.550952 2.463922 0.000000 2.831837 4.897167 5.125184 4.632679 1.413255 2.570569 2.467738 2.431580 0.000000 4.947324 7.267317 6.723930 7.293840 2.460198 3.856061 1.419235 1.411580 2.814163 0.000000 4.243951 6.248525 6.522552 5.838883 2.455284 3.867952 1.417978 2.807814 1.413161 2.429233 0.000000 6.629031 8.758498 8.755123 8.397334 4.389344 5.918786 1.520019 3.859929 3.863055 2.559717 2.559126 0.000000 1.310002 1.417106 1.402179 2.452927 3.697844 2.403972 6.422505 4.924610 4.107159 6.148906 5.516372 7.907555 0.000000 2.138057 4.174300 3.057024 4.798661 2.150366 1.115624 4.855066 2.778678 3.307396 4.127894 4.499665 6.342630 2.840709 0.000000 2.153571 4.007421 2.736166 4.734969 2.157401 1.118408 4.853549 2.833869 3.266042 4.161601 4.465968 6.348226 2.658851 1.784448 0.000000 4.182871 6.458829 5.295714 6.897346 2.181822 2.749570 3.452233 1.098703 3.430668 2.173053 3.906454 4.731729 5.124184 2.680472 2.779299 0.000000 2.406351 4.112275 4.792756 3.649404 2.153899 2.748748 3.464444 3.413802 1.093664 3.907659 2.192745 4.750138 3.585273 3.563048 3.495590 4.322434 0.000000 5.927126 8.262826 7.535224 8.356145 3.449315 4.724805 2.178512 2.174473 3.911499 1.097381 3.426918 2.763910 7.084332 4.862267 4.912101 2.493343 5.004926 0.000000 4.858328 6.611357 7.214019 5.977123 3.444185 4.743627 2.176050 3.905492 2.174612 3.426445 1.097714 2.760987 6.085538 5.420806 5.369637 5.004150 2.524941 4.337804 0.000000 6.952669 8.925386 9.142378 8.436450 4.908910 6.415601 2.182007 4.607180 4.130246 3.421353 2.741150 1.104757 8.205415 6.977055 6.824488 5.550946 4.854356 3.739636 2.546969 0.000000 7.283967 9.476572 9.253841 9.229145 4.909995 6.409742 2.182639 4.110243 4.626378 2.714850 3.441913 1.104577 8.530864 6.792241 6.695900 4.802831 5.589358 2.499027 3.771700 1.787298 0.000000 7.057019 9.185770 9.249245 8.762755 4.886955 6.390718 2.180174 4.372496 4.340365 3.115687 3.065904 1.107790 8.362308 6.679290 6.954351 5.209900 5.175607 3.242146 3.154375 1.780570 1.781440 0.000000 3.176285 1.023183 2.549030 2.054658 5.664788 4.448547 8.251787 6.948933 5.824316 8.123560 7.186307 9.685406 2.084691 4.722228 4.722172 7.173124 5.055473 9.093944 7.556793 9.887438 10.404089 10.068098 0.000000 3.302321 2.536475 1.017777 3.950984 5.322519 3.860568 8.133930 6.304524 5.988277 7.638461 7.380033 9.640002 2.108007 4.062912 3.559650 6.199834 5.582254 8.442734 8.023610 9.975854 10.127827 10.175755 2.498563 0.000000 2.723378 3.281754 1.015615 4.525675 4.164989 2.653088 7.017700 4.925743 5.136373 6.320431 6.485734 8.534597 2.103018 2.570055 2.338044 4.659469 5.016005 7.029407 7.295042 9.024792 8.941746 9.023171 3.505167 1.746291 0.000000 2.383715 2.018236 3.888340 1.034390 4.342733 3.791588 6.347566 5.744294 3.924224 6.598240 5.094159 7.632367 2.535981 4.302410 4.505772 6.339259 2.945201 7.666282 5.233194 7.717659 8.503566 7.914691 2.684591 4.396043 4.584113 0.000000 3.109279 2.018393 4.113258 1.029478 5.056824 4.487926 6.982571 6.459846 4.580103 7.288656 5.690950 8.230288 2.917095 5.243403 4.867509 7.058595 3.564080 8.361643 5.736287 8.154530 9.048966 8.686318 2.768377 4.317611 4.963467 1.687791 0.000000 C9H14N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.12309999999997 AuxInfo=1/0/N:12,10,11,8,9,6,7,5,13,3,4,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.2/rA:27N2NNNC3CC3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s2;;s1s5;;s5;s5;s7s8;s7s9;s7;s1s2s3;s6;s6;s8;s9;s10;s11;s12;s12;s12;s2;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9718207 0.3240408 0.2806829 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= 5671 NPrTT= 28756 LenC2= 5154 LenP2D= 17330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 8.38D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -569.321547498083 -569.356466980637 -0.034919482554 -569.503634410744 -0.147167430107 -568.936903121370 0.566731289374 -569.507514733810 -0.570611612440 -569.572136644465 -0.064621910655 -569.572436743924 -0.000300099460 -569.572509578419 -0.000072834494 -569.572520704979 -0.000011126560 -569.572571887882 -0.000051182904 -569.572571761091 0.000000126791 -569.572572034755 -0.000000273664 -569.572572052262 -0.000000017507 -569.572572064535 -0.000000012273 -569.572572065338 -0.000000000802 -569.572572065381 -0.000000000043 -569.572572065379 0.000000000002 -569.572572065 17 5.667191356199e+02 -2.803346919727e+03 9.284384337632e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 939524096 MDV= 860532800 LenX= 860532800 LenY= 860507395 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913401. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.29D-15 1.19D-09 XBig12= 2.90D+02 6.39D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.29D-15 1.19D-09 XBig12= 8.19D+01 1.37D+00. 81 vectors produced by pass 2 Test12= 6.29D-15 1.19D-09 XBig12= 3.16D-01 7.28D-02. 81 vectors produced by pass 3 Test12= 6.29D-15 1.19D-09 XBig12= 9.70D-05 1.26D-03. 46 vectors produced by pass 4 Test12= 6.29D-15 1.19D-09 XBig12= 7.90D-09 1.07D-05. 4 vectors produced by pass 5 Test12= 6.29D-15 1.19D-09 XBig12= 6.45D-13 8.83D-08. 2 vectors produced by pass 6 Test12= 6.29D-15 1.19D-09 XBig12= 3.00D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 376 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.513 -5.337 131.945 -3.536 -2.134 66.637 295.450 -9.151 253.446 -9.453 -5.462 104.102 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1029.900S 2017-04-24T22:29:53.000+02:00 -14.02877 -14.01720 -14.00030 -13.96313 -9.99372 -9.92344 -9.90088 -9.89783 -9.89103 -9.89020 -9.88758 -9.88292 -9.88268 -0.91475 -0.84852 -0.79495 -0.76199 -0.71072 -0.69341 -0.65714 -0.63793 -0.58614 -0.54109 -0.53117 -0.50307 -0.49588 -0.47663 -0.44356 -0.42873 -0.42384 -0.41725 -0.39426 -0.38828 -0.37764 -0.36142 -0.35480 -0.34487 -0.32673 -0.32467 -0.29113 -0.28771 -0.28027 -0.22357 -0.21069 -0.20306 -0.19782 -0.19395 -0.17956 -0.02527 -0.01660 0.01041 0.04136 0.07341 0.08451 0.10127 0.10398 0.10657 0.11250 0.12677 0.13376 0.14430 0.14963 0.15810 0.16738 0.17122 0.18011 0.19429 0.19669 0.20065 0.21619 0.22042 0.23466 0.24151 0.25714 0.25985 0.26163 0.28106 0.29061 0.30570 0.31888 0.33800 0.35153 0.35674 0.35862 0.37140 0.37279 0.38923 0.40247 0.40708 0.41359 0.42334 0.42731 0.42837 0.44107 0.44622 0.45313 0.45616 0.46635 0.47347 0.49745 0.50448 0.51342 0.52327 0.53257 0.55307 0.58684 0.59571 0.63448 0.64727 0.65644 0.67725 0.69414 0.72374 0.74002 0.76504 0.77198 0.79563 0.82433 0.83923 0.89931 0.90602 0.90884 0.92628 0.94930 0.95271 0.97446 0.98304 1.01526 1.03074 1.04339 1.06360 1.06920 1.09430 1.10201 1.10655 1.17532 1.21688 1.27180 1.28290 1.33599 1.37146 1.40210 1.44678 1.48374 1.51749 22.33805 22.41151 22.54962 22.59389 22.61047 22.65407 22.68318 22.72703 22.80447 31.40350 31.46531 31.49853 31.56795 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 N N N N C C C C C C C C C H H H H H H H H H H H H H H -0.142904 -0.392476 -0.669654 -0.527385 0.404289 -0.540017 0.439697 -0.381893 -0.400029 -0.400231 -0.380867 -0.811383 0.227653 0.217572 0.202721 0.217848 0.268863 0.223725 0.223031 0.222988 0.220601 0.232511 0.299661 0.314586 0.335927 0.304008 0.291159 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N N N C C C C C C C C C -0.142904 -0.092815 -0.019142 0.067782 0.404289 -0.119724 0.439697 -0.164045 -0.131166 -0.176506 -0.157836 -0.135283 0.227653 0.00000 6.00050336e-01 -1.06734186e+00 -3.04285441e-01 1.83513243e+02 -5.33717945e+00 1.31945215e+02 -3.53634209e+00 -2.13446195e+00 6.66366815e+01 -12.8116 -7.0437 -0.0004 -0.0002 0.0007 4.8262 9.7730 21.5953 35.0521 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.4555 21.0830 35.0375 70.2860 127.0976 158.7696 180.6098 212.8427 219.3058 267.5854 296.0652 322.1856 378.0867 388.8125 407.9414 410.4888 464.4835 487.8267 532.4644 567.7016 635.6420 656.3286 667.6948 712.6651 747.3251 802.4499 815.5132 830.6939 857.0248 905.3087 940.2975 978.3749 984.5007 1000.3996 1012.0300 1015.0204 1046.5822 1111.3838 1128.7946 1178.9483 1198.6591 1212.1470 1220.0172 1223.6527 1289.2749 1295.9342 1327.3659 1343.5870 1381.7982 1395.7905 1403.7717 1435.3262 1447.4257 1472.3601 1473.5644 1508.2739 1586.1573 1610.9608 1627.7512 1663.2479 1691.0466 2862.9450 2908.7424 2971.0652 3051.4942 3080.1832 3097.4897 3114.2452 3127.5005 3165.8061 3359.8156 3485.1738 3514.4893 3548.8872 3694.5853 1.0232 3.8053 3.7762 4.4216 3.3648 3.3410 2.8971 1.5526 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