Gaussian 09 GINC-KIMIK2062 CBGUSER 000137166 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 138.1024 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,11,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:24ONC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;s2;;s3;s3;s4s5;s4s6;s2;s2;s1s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20505.inp" -scrdir="/scratch/" chk=000137166.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000137166 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 12 12 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 4 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 24 3 9 10 5 6 7 8 11 7 12 8 13 14 15 16 17 18 19 20 21 22 23 1.4223 0.9724 1.4104 1.4494 1.4495 1.3949 1.395 1.3949 1.395 1.4912 1.3948 1.0863 1.3949 1.0863 1.0868 1.0868 1.095 1.0958 1.0959 1.0958 1.0959 1.0951 1.0954 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 3 3 9 2 2 5 7 7 8 3 3 7 3 3 8 4 4 5 4 4 6 2 2 2 16 16 17 2 2 2 19 19 20 1 1 1 4 4 22 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 24 9 10 10 5 6 6 8 11 11 7 12 12 8 13 13 5 14 14 6 15 15 16 17 18 17 18 18 19 20 21 20 21 21 4 22 23 22 23 23 108.2822 120.4282 120.4192 119.1494 120.0008 119.9994 119.9998 120.0038 119.9969 119.9993 120.0072 121.8502 118.1381 119.9931 121.8875 118.1155 119.9953 120.67 119.3342 120.0009 120.6622 119.3368 110.7529 111.1542 111.4773 107.4683 109.1397 106.6781 111.1208 111.4948 110.7663 106.6528 107.4822 109.1529 109.4054 108.7421 108.5419 111.4729 111.4234 107.1619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 9 9 10 10 3 3 3 10 10 10 3 3 3 9 9 9 2 2 6 6 2 2 5 5 8 8 11 11 7 7 11 11 7 7 7 8 8 8 3 3 12 12 3 3 13 13 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 3 3 3 3 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 7 7 7 7 8 8 8 8 4 22 23 5 6 5 6 16 17 18 16 17 18 19 20 21 19 20 21 7 12 7 12 8 13 8 13 5 14 5 14 6 15 6 15 1 22 23 1 22 23 4 14 4 14 4 15 4 15 49.5048 -72.4576 171.2816 29.9966 -150.0109 -150.6534 29.3392 -79.4566 161.1484 42.2705 101.1852 -18.2099 -137.0877 161.0347 42.1994 -79.5659 -19.607 -138.4423 99.7924 179.9902 0.7739 -0.0023 -179.2186 -179.9898 0.7404 0.0027 -179.267 0.0046 179.7436 179.9524 -0.3086 -0.0042 179.9331 -179.952 -0.0146 90.0018 -149.691 -30.024 -90.0504 30.2568 149.9238 -0.0014 -179.7438 179.2437 -0.4987 0.0005 -179.9376 179.2975 -0.6406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 21591 LenC2= 4047 LenP2D= 14204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 6.12D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00411 0.00962 0.01069 0.01166 0.01622 0.01770 0.01990 0.02124 0.02146 0.02158 0.02161 0.02168 0.02207 0.02256 0.06176 0.06746 0.07239 0.07292 0.07520 0.07677 0.11591 0.14100 0.15693 0.15944 0.15967 0.15999 0.16000 0.16003 0.16032 0.16123 0.16158 0.16163 0.16469 0.22002 0.22134 0.22913 0.23444 0.24848 0.25005 0.26633 0.29750 0.32009 0.34007 0.34139 0.34153 0.34177 0.34197 0.34234 0.34326 0.34451 0.35141 0.35181 0.35412 0.35690 0.36481 0.38511 0.39490 0.42224 0.43299 0.45833 0.46398 0.47000 0.48115 0.51789 0.52794 RFO step: Lambda=-2.07131890D-07. 1 2 3 0.00148527 0.00000190 0.00000000 0.00000184 0.00000018 0.00000018 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 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 2.80165 1.87345 2.64553 2.77285 2.77199 2.70973 2.70454 2.68330 2.67672 2.86375 2.65567 2.06677 2.66261 2.06671 2.07241 2.07506 2.09681 2.08162 2.09687 2.08156 2.09696 2.09731 2.09936 2.08689 1.88420 2.09608 2.09395 2.09310 2.11503 2.11748 2.05068 2.05145 2.11154 2.12016 2.10949 2.09882 2.07488 2.10598 2.10084 2.07636 2.12278 2.07617 2.08421 2.12596 2.08305 2.07416 1.95261 1.91000 1.95367 1.88186 1.88125 1.88170 1.91079 1.95231 1.95288 1.88173 1.88246 1.88097 1.97426 1.92837 1.79632 1.91895 1.95381 1.88754 0.83423 -1.32552 2.94585 0.00328 -3.13947 3.13394 -0.00881 -1.05822 3.14045 1.05546 2.09430 0.00979 -2.07520 3.13924 1.05456 -1.05798 -0.01326 -2.09795 2.07270 -3.13862 0.00184 0.00409 -3.13864 -3.14112 -0.00124 -0.00065 3.13923 -0.00335 3.13102 -3.13578 -0.00141 0.00686 -3.13799 3.13924 -0.00560 0.98539 -3.13289 -1.03449 -2.14669 0.01822 2.11663 -0.00210 -3.13644 3.14061 0.00627 -0.00493 3.13990 3.13835 -0.00001 0.00026 0.00000 0.00002 0.00002 0.00004 -0.00003 -0.00002 0.00000 -0.00001 -0.00008 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00006 0.00000 0.00006 -0.00005 0.00004 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00003 0.00003 -0.00001 0.00002 0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00053 -0.00002 -0.00027 0.00019 0.00017 0.00007 0.00006 0.00001 0.00001 -0.00025 -0.00007 0.00000 -0.00008 0.00000 0.00000 0.00000 -0.00008 -0.00011 0.00002 -0.00010 0.00000 -0.00008 -0.00008 -0.00008 -0.00022 -0.00003 -0.00004 0.00008 0.00009 0.00005 -0.00014 -0.00014 0.00015 -0.00001 0.00005 -0.00003 -0.00002 0.00006 -0.00005 0.00000 0.00009 0.00002 -0.00011 0.00009 -0.00007 -0.00002 -0.00006 -0.00005 -0.00019 0.00042 0.00004 -0.00013 -0.00003 -0.00026 -0.00005 -0.00008 0.00040 0.00004 -0.00007 -0.00015 -0.00037 0.00009 0.00037 0.00012 0.00156 0.00162 0.00174 0.00076 0.00067 0.00120 0.00110 0.00007 -0.00038 -0.00007 -0.00037 -0.00082 -0.00050 -0.00165 -0.00136 -0.00120 -0.00121 -0.00092 -0.00076 -0.00012 -0.00007 -0.00002 0.00002 0.00027 0.00065 0.00017 0.00056 0.00030 0.00002 0.00022 -0.00006 -0.00014 -0.00007 -0.00007 0.00001 0.00137 0.00118 0.00163 0.00129 0.00110 0.00156 -0.00022 0.00006 -0.00026 0.00002 -0.00009 -0.00016 -0.00047 -0.00054 0.00042 0.00002 0.00017 -0.00002 0.00004 -0.00007 -0.00005 -0.00001 0.00001 -0.00015 0.00001 0.00002 0.00006 -0.00001 -0.00002 0.00000 -0.00004 0.00007 -0.00001 0.00004 -0.00001 -0.00002 -0.00001 0.00001 0.00007 -0.00015 0.00008 0.00007 -0.00022 0.00013 0.00008 0.00009 -0.00007 -0.00002 0.00001 0.00004 -0.00004 -0.00005 0.00013 -0.00009 -0.00008 0.00004 0.00004 -0.00005 0.00007 -0.00002 -0.00003 -0.00001 0.00007 -0.00022 0.00003 0.00015 -0.00005 0.00006 0.00009 0.00009 -0.00023 0.00004 -0.00013 -0.00008 0.00005 0.00015 0.00001 0.00000 0.00162 0.00158 0.00160 -0.00027 0.00022 -0.00040 0.00009 0.00042 0.00071 0.00048 0.00055 0.00084 0.00061 -0.00020 -0.00031 -0.00047 -0.00033 -0.00044 -0.00060 0.00018 -0.00006 -0.00029 -0.00053 -0.00045 -0.00038 0.00002 0.00009 -0.00025 0.00013 -0.00033 0.00005 -0.00003 -0.00007 0.00005 0.00002 0.00048 0.00038 0.00048 0.00039 0.00029 0.00040 0.00042 0.00004 0.00065 0.00027 0.00014 0.00018 0.00008 0.00011 0.00095 0.00001 -0.00009 0.00018 0.00021 0.00000 0.00001 0.00000 0.00002 -0.00041 -0.00006 0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00012 -0.00005 0.00001 -0.00006 -0.00001 -0.00010 -0.00010 -0.00007 -0.00015 -0.00019 0.00004 0.00015 -0.00013 0.00019 -0.00006 -0.00005 0.00008 -0.00003 0.00005 0.00001 -0.00006 0.00001 0.00008 -0.00009 0.00001 0.00006 -0.00007 0.00003 0.00000 -0.00003 -0.00009 -0.00006 -0.00012 0.00020 0.00006 0.00002 -0.00008 -0.00020 0.00005 0.00000 0.00017 0.00008 -0.00020 -0.00024 -0.00031 0.00023 0.00039 0.00011 0.00318 0.00321 0.00334 0.00050 0.00089 0.00081 0.00120 0.00049 0.00033 0.00042 0.00018 0.00002 0.00011 -0.00185 -0.00167 -0.00167 -0.00154 -0.00136 -0.00136 0.00006 -0.00013 -0.00031 -0.00051 -0.00019 0.00027 0.00019 0.00064 0.00005 0.00015 -0.00011 -0.00001 -0.00017 -0.00013 -0.00001 0.00003 0.00184 0.00156 0.00212 0.00168 0.00140 0.00195 0.00020 0.00010 0.00039 0.00029 0.00005 0.00001 -0.00039 -0.00043 2.80260 1.87346 2.64544 2.77303 2.77219 2.70973 2.70455 2.68330 2.67674 2.86334 2.65562 2.06680 2.66259 2.06671 2.07239 2.07506 2.09669 2.08157 2.09688 2.08150 2.09696 2.09721 2.09927 2.08682 1.88406 2.09590 2.09399 2.09325 2.11490 2.11766 2.05062 2.05140 2.11162 2.12012 2.10954 2.09882 2.07482 2.10599 2.10092 2.07627 2.12280 2.07623 2.08414 2.12600 2.08305 2.07413 1.95252 1.90994 1.95355 1.88206 1.88132 1.88172 1.91070 1.95211 1.95293 1.88173 1.88263 1.88105 1.97406 1.92813 1.79601 1.91918 1.95420 1.88765 0.83741 -1.32231 2.94919 0.00378 -3.13858 3.13475 -0.00762 -1.05774 3.14078 1.05588 2.09448 0.00981 -2.07510 3.13740 1.05289 -1.05965 -0.01481 -2.09932 2.07134 -3.13856 0.00171 0.00377 -3.13914 -3.14131 -0.00097 -0.00046 3.13988 -0.00330 3.13117 -3.13589 -0.00142 0.00668 -3.13812 3.13923 -0.00558 0.98723 -3.13133 -1.03237 -2.14501 0.01962 2.11858 -0.00190 -3.13634 3.14100 0.00656 -0.00488 3.13991 3.13795 -0.00044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000264 0.000030 0.009429 0.001485 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.211085e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 24 3 9 10 5 6 7 8 11 7 12 8 13 14 15 16 17 18 19 20 21 22 23 1.4826 0.9914 1.4 1.4673 1.4669 1.4339 1.4312 1.4199 1.4165 1.5154 1.4053 1.0937 1.409 1.0937 1.0967 1.0981 1.1096 1.1015 1.1096 1.1015 1.1097 1.1099 1.1109 1.1043 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 3 3 9 2 2 5 7 7 8 3 3 7 3 3 8 4 4 5 4 4 6 2 2 2 16 16 17 2 2 2 19 19 20 1 1 1 4 4 22 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 24 9 10 10 5 6 6 8 11 11 7 12 12 8 13 13 5 14 14 6 15 15 16 17 18 17 18 18 19 20 21 20 21 21 4 22 23 22 23 23 107.957 120.0968 119.9745 119.9258 121.1822 121.3226 117.4952 117.5395 120.9824 121.4759 120.8649 120.2533 118.8818 120.6638 120.3694 118.9668 121.6266 118.9556 119.4165 121.8088 119.3501 118.8408 111.8764 109.4348 111.9371 107.8224 107.7879 107.8136 109.4799 111.8594 111.8918 107.8152 107.8572 107.7714 113.1167 110.4872 102.9218 109.9478 111.9451 108.1479 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 24 9 9 10 10 3 3 3 10 10 10 3 3 3 9 9 9 2 2 6 6 2 2 5 5 8 8 11 11 7 7 11 11 7 7 7 8 8 8 3 3 12 12 3 3 13 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 11 11 11 3 3 3 3 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 7 7 7 7 8 8 8 4 22 23 5 6 5 6 16 17 18 16 17 18 19 20 21 19 20 21 7 12 7 12 8 13 8 13 5 14 5 14 6 15 6 15 1 22 23 1 22 23 4 14 4 14 4 15 4 47.798 -75.9464 168.7849 0.1882 -179.8783 179.5617 -0.5048 -60.6317 179.9345 60.4734 119.9945 0.5607 -118.9005 179.8654 60.4216 -60.6178 -0.76 -120.2038 118.7568 -179.8299 0.1053 0.2342 -179.8306 -179.9731 -0.071 -0.0372 179.8648 -0.1917 179.3945 -179.667 -0.0808 0.3929 -179.7936 179.8654 -0.321 56.4585 -179.5013 -59.2717 -122.996 1.0442 121.2738 -0.1203 -179.7046 179.9436 0.3593 -0.2825 179.903 179.8141 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 138.1024 AuxInfo=1/0/N:9,10,7,8,5,6,11,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:24ONC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;s2;;s3;s3;s4s5;s4s6;s2;s2;s1s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.308894 0.000000 4.939794 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2.878517 3.808362 4.283790 4.952044 0.000000 7.484118 1.466872 2.482651 5.178231 3.808437 2.877254 4.951905 4.286226 2.540144 0.000000 1.482570 5.800988 4.401039 1.515431 3.854206 3.860571 2.555030 2.558219 6.656172 6.659025 0.000000 5.092207 2.721578 2.198310 3.444885 1.093689 3.450020 2.157737 3.905815 2.527777 4.182226 4.712379 0.000000 5.708046 2.723591 2.197050 3.446533 3.451170 1.093658 3.909687 2.161925 4.184708 2.529467 4.719700 4.372785 0.000000 2.911974 4.632016 3.458222 2.174100 2.165992 3.912982 1.096670 3.420327 4.910923 5.926404 2.752021 2.472221 5.006328 0.000000 3.883676 4.629476 3.454025 2.176431 3.910443 2.164181 3.424881 1.098077 5.924433 4.908100 2.766349 5.003885 2.468345 4.333349 0.000000 6.976340 2.144186 2.823973 5.223917 2.870631 4.178777 4.204313 5.178178 1.109584 3.287966 6.638510 2.324219 4.678303 4.691984 6.189502 0.000000 8.279034 2.107624 3.390153 6.195240 3.964001 4.575598 5.368210 5.831995 1.101546 2.576182 7.691486 3.616135 4.735920 6.012468 6.735685 1.786832 0.000000 7.262465 2.144959 2.823857 5.221434 2.871771 4.177946 4.203083 5.177324 1.109618 3.282014 6.637232 2.328849 4.677814 4.693401 6.188866 1.792954 1.786758 0.000000 8.473319 2.107770 3.389259 6.195646 4.576435 3.962860 5.831654 5.370550 2.576843 1.101514 7.693743 4.734172 3.617560 6.738341 6.009594 3.352969 2.135728 3.349946 0.000000 7.375233 2.143636 2.819927 5.221883 4.178909 2.864174 5.178771 4.201962 3.289139 1.109665 6.640156 4.677641 2.317370 6.191568 4.683344 3.772745 3.355303 4.169417 1.786789 0.000000 7.648217 2.144180 2.821835 5.222919 4.176416 2.873981 5.176359 4.209839 3.280863 1.109851 6.642633 4.672723 2.336636 6.189005 4.694793 4.168115 3.346834 3.754248 1.787417 1.793019 0.000000 2.141287 6.270734 4.895085 2.163200 4.629540 4.046717 3.465196 2.639197 7.292973 6.923093 1.110934 5.584696 4.705334 3.823468 2.380231 7.353532 8.273485 7.349151 8.002025 6.799102 6.801117 0.000000 2.037110 6.298124 4.922492 2.183336 4.220184 4.521756 2.885765 3.303049 7.041161 7.230880 1.104334 4.957942 5.409772 2.815750 3.547787 7.076618 8.095567 6.849467 8.235533 7.352561 7.136582 1.793873 0.000000 0.991387 6.248776 4.944819 2.597228 4.317728 4.575796 3.165824 3.499382 6.979571 7.149055 2.021670 5.022107 5.413127 3.170301 3.755096 6.659140 8.000043 7.167880 8.124202 6.918967 7.412175 2.497055 2.860311 0.000000 2.9267132 0.5373953 0.4705507 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= 133 133 133 133 133 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 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= 4278 NPrTT= 21591 LenC2= 4038 LenP2D= 14137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 6.06D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 133 133 133 133 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -479.844688885414 -479.910898784515 -0.066209899102 -480.042503899645 -0.131605115130 -480.051164318576 -0.008660418931 -480.055718268284 -0.004553949708 -480.056481860101 -0.000763591816 -480.056493347550 -0.000011487449 -480.056494317924 -0.000000970374 -480.056560911044 -0.000066593119 -480.056560974456 -0.000000063413 -480.056561060655 -0.000000086198 -480.056561108711 -0.000000048056 -480.056561112499 -0.000000003788 -480.056561112542 -0.000000000043 -480.056561112557 -0.000000000015 -480.056561112560 -0.000000000003 -480.056561113 16 4.783572492752e+02 -2.312633481774e+03 7.570559344706e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 402653184 MDV= 359178881 LenX= 359178881 LenY= 359159944 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.52941211e+00 -3.71820375e-01 2.33639505e-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 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.030019347 0.011139494 -0.025967825 -0.005633181 -0.000238006 0.000274284 0.038571413 -0.001449946 -0.003283043 -0.014674854 0.004121683 0.012085323 -0.009966450 0.020906723 -0.000856052 -0.009253411 -0.021290634 0.000021390 0.007410020 0.006897746 -0.000356101 0.005446530 -0.005552764 -0.000720999 0.001137174 0.002968187 -0.003192923 0.001554277 -0.002621284 0.003172774 0.006015356 -0.000682803 0.018036719 0.005743687 0.002934332 -0.001127230 0.005892366 -0.003144467 0.000344683 -0.004711442 0.004447935 -0.000675687 -0.004494844 -0.005206348 0.003313414 0.002525924 0.011459682 -0.005168592 0.004354816 -0.003659420 0.000058809 -0.003881635 0.004114118 0.004494228 0.004466194 0.003461621 -0.000916608 -0.004861712 -0.003918009 -0.003614288 0.003005450 -0.011627707 0.004837686 -0.000663642 -0.006506158 0.010899418 -0.003675950 0.005232399 -0.003242193 0.005713262 -0.011786373 -0.008417187 0.038571413 0.009425830 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -480.072655949967 -480.072671863963 -0.000015913997 -480.072671815615 0.000000048348 -480.072671941580 -0.000000125965 -480.072671960780 -0.000000019200 -480.072671962845 -0.000000002065 -480.072671962974 -0.000000000129 -480.072671962980 -0.000000000006 -480.072671962994 -0.000000000013 -480.072671963 9 4.776137957777e+02 -2.292430582971e+03 7.474119285138e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 402653184 MDV= 359178881 LenX= 359178881 LenY= 359159944 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= 9316 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 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 -18.743683 -14.021349 -9.941774 -9.932732 -9.931300 -9.931141 -9.898303 -9.895385 -9.893878 -9.893575 -9.893438 -0.907325 -0.866130 -0.761419 -0.685890 -0.676126 -0.654603 -0.623198 -0.572199 -0.540366 -0.510269 -0.474156 -0.443353 -0.431506 -0.414696 -0.401263 -0.394657 -0.378259 -0.369705 -0.365691 -0.360742 -0.352627 -0.340767 -0.325245 -0.314638 -0.289466 -0.263430 -0.245572 -0.218337 -0.204654 -0.159991 -0.029305 -0.019312 0.065804 0.069834 0.081287 0.093796 0.099577 0.106273 0.123152 0.134803 0.139092 0.139976 0.144715 0.155825 0.156887 0.178925 0.182420 0.186948 0.189159 0.212007 0.214747 0.236868 0.240090 0.245521 0.283082 0.302000 0.307847 0.316997 0.319291 0.324628 0.328963 0.345956 0.352606 0.355681 0.366005 0.382650 0.390836 0.398776 0.402206 0.413275 0.425860 0.434038 0.436891 0.440987 0.453279 0.493444 0.509790 0.536496 0.567632 0.592187 0.632000 0.650601 0.664639 0.669285 0.682170 0.741922 0.747549 0.764964 0.789978 0.841312 0.863168 0.907263 0.930468 0.946346 0.974187 0.986322 1.022059 1.037313 1.039990 1.049517 1.053343 1.094601 1.097328 1.116078 1.122061 1.138577 1.159851 1.259892 1.299698 1.311564 1.367560 1.466151 1.556840 1.625397 22.297297 22.524577 22.555763 22.568274 22.584357 22.610203 22.663482 22.733596 22.794085 31.554146 41.487260 29.119296 22.047489 15.957482 15.959171 15.957936 15.958010 15.955073 15.954806 15.955190 15.954722 15.955072 2.536574 1.826286 1.533170 1.640982 1.474022 1.559669 1.578942 1.638779 1.427804 1.485003 1.152269 1.412656 1.501852 0.999628 1.364291 1.177203 1.405143 1.168117 0.994091 1.373256 1.337569 1.181050 1.530329 1.081659 1.426689 1.977539 1.374753 1.174155 2.141847 1.557325 1.357008 1.595885 1.466449 1.457611 1.173900 1.194016 1.113365 1.637736 1.401378 1.278233 0.918776 1.136401 1.447446 1.208695 1.179309 1.229521 1.400500 1.367112 1.301889 1.055573 1.555502 1.382814 1.764276 1.207828 1.433011 1.680360 1.474446 1.847799 1.849688 1.245582 1.800519 1.282037 2.143018 1.363712 1.205211 2.222286 2.148702 1.715743 1.847589 1.775920 1.823652 1.609764 2.164867 1.585301 2.439871 2.120314 1.732738 2.315811 2.153600 2.250126 3.202635 2.635018 2.280343 1.891778 2.327822 2.275587 2.562535 2.432836 2.596237 3.106627 3.222562 2.970578 2.851120 2.976618 2.940298 2.932123 2.630168 2.655503 2.905294 2.876476 2.590910 2.708826 2.687561 2.737810 2.661318 2.721400 2.552871 2.753289 2.626795 2.799183 2.730032 3.148479 3.977620 4.666245 57.411732 57.391320 57.411442 57.394222 57.407224 57.399170 57.385715 57.398543 57.381840 80.069821 105.853024 4.776137957777D+02 PT1099.500S 2017-07-12T04:06:38.000+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 O N C C C C C C C C C H H H H H H H H H H H H H -0.423151 -0.179019 0.462510 0.412451 -0.366358 -0.368790 -0.405627 -0.395876 -0.665756 -0.666199 -0.479055 0.239031 0.238721 0.240103 0.236801 0.222925 0.226469 0.241496 0.227147 0.241361 0.221488 0.188000 0.211808 0.339521 0.00000 -9.93114 -9.89830 -9.89538 -9.89388 -9.89358 -9.89344 -0.90732 -0.86613 -0.76142 -0.68589 -0.67613 -0.65460 -0.62320 -0.57220 -0.54037 -0.51027 -0.47416 -0.44335 -0.43151 -0.41470 -0.40126 -0.39466 -0.37826 -0.36971 -0.36569 -0.36074 -0.35263 -0.34077 -0.32525 -0.31464 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-0.02318 0.16883 -0.14482 -1.79996 0.18255 -0.62711 0.55020 0.29454 -0.00201 0.17374 0.49058 -0.31204 -0.05419 0.03858 -0.03592 -0.05256 -0.23542 -0.18870 0.28553 -0.10977 -0.13806 0.05951 0.05654 -0.04579 -0.03943 -0.16240 -0.11297 -0.03133 -0.00070 0.00435 0.00068 0.00881 -0.01979 0.00859 0.01175 -0.00222 0.01141 -0.04396 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13240 0.85946 0.94947 0.90615 1.23083 1.23962 0.95409 0.48996 0.48340 0.20159 1.15906 0.83125 0.80588 0.69956 0.94139 0.92910 1.22949 0.08287 0.03982 0.43627 1.17443 0.81412 0.76681 0.32098 0.82899 0.94501 0.79006 -0.08584 -0.15306 0.19095 1.17435 0.81408 0.75132 0.39008 0.89259 0.90745 0.80256 -0.12280 -0.23077 0.24191 1.17432 0.81412 0.74613 0.52930 0.91932 0.90944 0.80503 0.03790 0.12351 0.28613 1.17431 0.81413 0.74560 0.52579 0.91740 0.90881 0.80865 0.05467 0.11293 0.28504 1.17440 0.81400 0.75128 0.56413 0.92180 0.93371 0.75019 0.07493 0.13703 0.23553 1.17441 0.81402 0.75091 0.56129 0.92082 0.92756 0.75575 0.12763 0.14977 0.25729 1.17426 0.81439 0.73333 0.70431 0.90583 0.83059 0.94820 0.19968 0.12015 0.21574 1.17426 0.81439 0.73332 0.70416 0.90040 0.83396 0.95034 0.19605 0.12256 0.21729 1.17440 0.81417 0.74019 0.66515 0.86632 0.92713 0.79883 0.11908 0.21702 0.12623 0.51826 0.24618 0.51824 0.24674 0.51474 0.23882 0.51664 0.25844 0.51096 0.25587 0.51348 0.27109 0.51092 0.25558 0.51349 0.27071 0.51099 0.25667 0.51081 0.25617 0.51618 0.29494 0.51489 0.26686 0.48951 0.17731 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N C C C C C C C C C H H H H H H H H H H H H H -0.446969 -0.154676 0.407567 0.379229 -0.345190 -0.347325 -0.357001 -0.439454 -0.646479 -0.646719 -0.448528 0.235565 0.235022 0.246444 0.224924 0.233178 0.215437 0.233506 0.215800 0.232339 0.233020 0.188879 0.218248 0.333185 0.00000 1.79466335e+00 -4.51452463e-01 -1.20465243e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5616 -1.1475 -0.3062 4.7136 -66.7103 -61.4804 -67.6825 5.3576 -1.8538 0.1634 -1.4192 3.8107 -2.3915 5.3576 -1.8538 0.1634 98.5870 -1.6356 -11.2796 4.7248 -23.7636 3.9316 -15.7543 1.0305 0.5012 -4.8004 -2641.0236 -483.4604 -129.5144 132.6972 -37.8184 41.8537 23.4936 42.7672 26.9685 -483.9829 -404.6376 -112.2946 23.1722 -0.8901 10.2005 0 -480.072672 3.682E-9 5.98E-5 -1.0551534,2.8331514,-1.777998,3.9832761,-1.3782889,0.1214501 C01 [X(C9H13N1O1)] 1.7946633 -0.4514525 -0.1204652 @ -0.000101521 0.000141112 -0.000208581 0.000043613 0.000020134 -0.000005083 -0.000064939 -0.000021306 -0.000026782 -0.000065226 0.000000867 -0.000017015 0.000025778 -0.000030264 -0.000013356 0.000042867 0.000031104 0.000006513 -0.000013542 0.000023816 -0.000001678 -0.000027812 -0.000008844 0.000012615 -0.000021117 0.000064300 -0.000013358 0.000005579 -0.000063356 0.000025837 0.000234330 -0.000156070 0.000266677 -0.000001881 0.000009840 0.000008216 -0.000013944 -0.000002603 0.000006438 0.000007261 -0.000006641 -0.000003167 0.000007356 0.000001759 0.000000581 0.000000487 -0.000012594 0.000016645 -0.000006194 -0.000002114 -0.000018021 -0.000001832 -0.000001026 0.000000633 -0.000007941 0.000006142 -0.000002514 -0.000007036 0.000003006 -0.000002302 0.000014665 0.000016371 -0.000017775 -0.000008878 0.000022563 -0.000010621 -0.000021900 -0.000006449 -0.000016853 -0.000018171 -0.000029747 0.000012950 138.1024 AuxInfo=1/0/N:9,10,7,8,5,6,11,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:24ONC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;s2;;s3;s3;s4s5;s4s6;s2;s2;s1s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000137166 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 138.1024 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,11,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:24ONC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;s2;;s3;s3;s4s5;s4s6;s2;s2;s1s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15343.inp" -scrdir="/scratch/" chk=000137166-Freq.chk nprocshared=8 mem=21GB #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 000137166 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 12 12 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000303 0.000073 0.035905 0.010692 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.061729e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 587.3321808479 136 316 136 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:9,10,7,8,5,6,11,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:24ONC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;s2;;s3;s3;s4s5;s4s6;s2;s2;s1s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.522269 0.000000 5.162141 1.399955 0.000000 2.501740 4.285575 2.885623 0.000000 4.407937 2.468756 1.433926 2.466567 0.000000 4.813229 2.468055 1.431179 2.468907 2.449351 0.000000 3.083335 3.751263 2.469545 1.419943 1.405322 2.816330 0.000000 3.627906 3.752091 2.467868 1.416459 2.812411 1.408991 2.425381 0.000000 7.220434 1.467330 2.484579 5.177946 2.878516 3.808361 4.283790 4.952043 0.000000 7.484118 1.466872 2.482651 5.178231 3.808436 2.877253 4.951904 4.286225 2.540143 0.000000 1.482570 5.800988 4.401039 1.515431 3.854207 3.860571 2.555031 2.558220 6.656172 6.659025 0.000000 5.092207 2.721578 2.198310 3.444885 1.093689 3.450020 2.157737 3.905815 2.527777 4.182226 4.712380 0.000000 5.708046 2.723591 2.197050 3.446533 3.451170 1.093658 3.909686 2.161925 4.184707 2.529467 4.719701 4.372785 0.000000 2.911974 4.632016 3.458222 2.174100 2.165993 3.912982 1.096670 3.420328 4.910924 5.926405 2.752021 2.472221 5.006329 0.000000 3.883676 4.629476 3.454026 2.176431 3.910443 2.164181 3.424880 1.098077 5.924432 4.908100 2.766349 5.003885 2.468345 4.333349 0.000000 6.976341 2.144187 2.823973 5.223918 2.870630 4.178777 4.204313 5.178178 1.109585 3.287967 6.638511 2.324219 4.678303 4.691985 6.189502 0.000000 8.279035 2.107624 3.390153 6.195241 3.964001 4.575598 5.368210 5.831995 1.101546 2.576183 7.691487 3.616136 4.735920 6.012469 6.735685 1.786832 0.000000 7.262466 2.144959 2.823858 5.221434 2.871771 4.177946 4.203084 5.177325 1.109618 3.282014 6.637232 2.328849 4.677814 4.693402 6.188866 1.792954 1.786759 0.000000 8.473319 2.107770 3.389259 6.195646 4.576434 3.962860 5.831653 5.370550 2.576842 1.101514 7.693743 4.734172 3.617560 6.738341 6.009594 3.352969 2.135728 3.349945 0.000000 7.375233 2.143636 2.819926 5.221883 4.178908 2.864174 5.178770 4.201961 3.289138 1.109665 6.640156 4.677641 2.317370 6.191568 4.683344 3.772745 3.355303 4.169417 1.786789 0.000000 7.648217 2.144180 2.821835 5.222920 4.176416 2.873981 5.176359 4.209839 3.280862 1.109851 6.642633 4.672723 2.336636 6.189005 4.694793 4.168116 3.346834 3.754248 1.787417 1.793019 0.000000 2.141287 6.270734 4.895085 2.163200 4.629540 4.046717 3.465196 2.639197 7.292973 6.923093 1.110934 5.584696 4.705334 3.823468 2.380231 7.353533 8.273486 7.349152 8.002025 6.799102 6.801117 0.000000 2.037109 6.298124 4.922492 2.183335 4.220185 4.521756 2.885764 3.303050 7.041160 7.230880 1.104334 4.957942 5.409772 2.815750 3.547787 7.076618 8.095567 6.849467 8.235533 7.352561 7.136582 1.793873 0.000000 0.991388 6.248777 4.944820 2.597229 4.317728 4.575796 3.165824 3.499383 6.979571 7.149056 2.021671 5.022108 5.413127 3.170301 3.755096 6.659141 8.000044 7.167881 8.124202 6.918967 7.412176 2.497055 2.860311 0.000000 C9H13NO 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 0 138.1024 AuxInfo=1/0/N:9,10,7,8,5,6,11,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:24ONC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;s2;;s3;s3;s4s5;s4s6;s2;s2;s1s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.9267136 0.5373953 0.4705507 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= 4278 NPrTT= 21591 LenC2= 4038 LenP2D= 14137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 6.06D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 133 133 133 133 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -479.876127135995 -479.931777936566 -0.055650800571 -480.054621338199 -0.122843401633 -480.064585607951 -0.009964269752 -480.071552852193 -0.006967244242 -480.072655313103 -0.001102460910 -480.072673159595 -0.000017846491 -480.072675714498 -0.000002554903 -480.072686356980 -0.000010642482 -480.072686259842 0.000000097138 -480.072686580672 -0.000000320830 -480.072686626151 -0.000000045479 -480.072686632637 -0.000000006486 -480.072686632663 -0.000000000026 -480.072686632679 -0.000000000017 -480.072686632683 -0.000000000004 -480.072686633 16 4.776137308777e+02 -2.292430689107e+03 7.474120907489e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760412. IVT= 76218 IEndB= 76218 NGot= 2818572288 MDV= 2775097485 LenX= 2775097485 LenY= 2775078548 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571908 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44691291. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.19D-15 1.33D-09 XBig12= 3.54D+02 1.52D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.19D-15 1.33D-09 XBig12= 1.08D+02 2.22D+00. 72 vectors produced by pass 2 Test12= 5.19D-15 1.33D-09 XBig12= 5.57D-01 1.16D-01. 72 vectors produced by pass 3 Test12= 5.19D-15 1.33D-09 XBig12= 1.65D-04 1.87D-03. 41 vectors produced by pass 4 Test12= 5.19D-15 1.33D-09 XBig12= 9.11D-09 1.33D-05. 4 vectors produced by pass 5 Test12= 5.19D-15 1.33D-09 XBig12= 3.86D-13 6.49D-08. 1 vectors produced by pass 6 Test12= 5.19D-15 1.33D-09 XBig12= 2.29D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 334 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.377 -0.954 106.011 4.478 1.139 64.418 292.473 0.713 206.963 11.045 3.836 100.378 (Enter /mnt/data/applications/G09/g09/l716.exe) PT566.700S 2017-07-12T04:07:57.000+02:00 -18.74368 -14.02134 -9.94177 -9.93273 -9.93130 -9.93114 -9.89830 -9.89538 -9.89387 -9.89358 -9.89343 -0.90732 -0.86612 -0.76142 -0.68589 -0.67612 -0.65460 -0.62320 -0.57220 -0.54037 -0.51027 -0.47416 -0.44335 -0.43150 -0.41469 -0.40126 -0.39466 -0.37826 -0.36970 -0.36569 -0.36074 -0.35262 -0.34077 -0.32524 -0.31463 -0.28946 -0.26343 -0.24557 -0.21833 -0.20465 -0.15998 -0.02930 -0.01931 0.06581 0.06983 0.08129 0.09380 0.09958 0.10628 0.12315 0.13482 0.13910 0.14001 0.14471 0.15583 0.15689 0.17892 0.18242 0.18696 0.18915 0.21202 0.21476 0.23686 0.24009 0.24552 0.28310 0.30201 0.30786 0.31700 0.31930 0.32462 0.32895 0.34595 0.35261 0.35569 0.36602 0.38267 0.39084 0.39878 0.40221 0.41330 0.42584 0.43402 0.43690 0.44102 0.45327 0.49345 0.50979 0.53650 0.56764 0.59221 0.63200 0.65059 0.66464 0.66928 0.68217 0.74191 0.74755 0.76496 0.78996 0.84131 0.86317 0.90727 0.93047 0.94635 0.97419 0.98633 1.02207 1.03731 1.04001 1.04951 1.05336 1.09460 1.09732 1.11611 1.12206 1.13860 1.15985 1.25990 1.29970 1.31159 1.36757 1.46617 1.55685 1.62541 22.29730 22.52458 22.55576 22.56827 22.58436 22.61020 22.66348 22.73360 22.79409 31.55416 41.48726 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N C C C C C C C C C H H H H H H H H H H H H H -0.446986 -0.154687 0.407513 0.379191 -0.345158 -0.347284 -0.356963 -0.439494 -0.646571 -0.646644 -0.448470 0.235566 0.235006 0.246401 0.224947 0.233212 0.215457 0.233533 0.215781 0.232339 0.233006 0.188877 0.218237 0.333189 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N C C C C C C C C C -0.113797 -0.154687 0.407513 0.379191 -0.109592 -0.112278 -0.110561 -0.214547 0.035631 0.034482 -0.041356 0.00000 1.81255546e+00 3.58140563e-01 1.59500529e-01 1.65377214e+02 -9.53556231e-01 1.06011402e+02 4.47786607e+00 1.13941893e+00 6.44181060e+01 -13.9758 -5.7845 -0.0009 -0.0006 -0.0003 11.1040 33.2243 71.3072 76.3957 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.8670 71.2794 76.3760 102.6787 161.2830 201.1405 206.4030 256.3404 304.5784 336.9552 365.4949 415.0816 434.8066 474.7047 505.3601 552.4957 634.9393 684.7454 727.7005 795.6195 804.8954 817.8382 920.6687 938.6277 945.0848 950.0777 969.6760 998.8607 1057.1113 1108.9208 1109.7096 1127.4800 1156.1827 1165.0768 1195.6030 1234.4277 1263.6152 1284.0777 1326.3390 1358.7461 1369.1426 1387.3415 1425.0719 1437.6956 1459.0309 1463.3202 1473.5406 1473.7876 1493.6097 1506.9278 1529.6410 1566.5356 1633.3254 2933.8216 2942.5184 2956.6891 2997.4383 3000.8422 3049.4377 3093.8752 3103.4624 3109.6774 3128.9213 3159.9812 3164.1094 3550.6595 3.6371 3.4284 2.4013 1.8007 2.3311 1.1356 2.2889 2.7344 1.7685 3.9066 1.5571 3.0289 3.6963 3.3765 2.8332 2.8956 6.9648 3.4409 3.7319 3.2150 1.2899 2.2088 1.8194 2.5574 3.2043 1.3518 1.6293 2.9575 1.4912 1.2855 1.2696 1.4033 1.1074 1.7222 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