Gaussian 09 GINC-KIMIK2020 CBGUSER 000193562 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 192.15149999999994 0 1 AuxInfo=1/0/N:13,10,9,8,12,7,11,6,5,4,2,3,1/CRV:5.3,7.3,10.1,12.1/rA:27SOO1O1NNCCCCC3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;s1s7;s1;s5s9;s2s3s7;s4s5;s12;s7;s8;s8;s9;s9;s10;s10;s5;s6;s6;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24989.inp" -scrdir="/scratch/" chk=000193562.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000193562 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 32 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 12 13 13 13 8 9 11 27 11 12 10 12 21 7 22 23 8 11 14 15 16 10 17 18 19 20 13 24 25 26 1.8188 1.8147 1.3688 0.9951 1.211 1.2248 1.4798 1.3992 1.0256 1.4798 1.0159 1.0185 1.5316 1.534 1.1304 1.1052 1.1113 1.5268 1.1141 1.1073 1.1197 1.1136 1.5014 1.0985 1.105 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 8 11 10 10 12 7 7 22 6 6 6 8 8 11 1 1 1 7 7 15 1 1 1 10 10 17 5 5 5 9 9 19 2 2 3 4 4 5 12 12 12 24 24 25 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 9 27 12 21 21 22 23 23 8 11 14 11 14 14 7 15 16 15 16 16 10 17 18 17 18 18 9 19 20 19 20 20 3 7 7 5 13 13 24 25 26 25 26 26 103.2597 113.1353 121.4944 115.7147 118.7504 111.0385 111.6848 107.9996 115.4113 106.8123 107.8347 108.6487 109.9038 107.9643 105.6152 110.02 110.7662 111.633 112.6444 106.2254 111.0348 110.6861 107.6837 109.9427 110.8389 106.5401 114.2105 108.0266 108.1385 108.3808 110.9063 106.8951 120.5169 108.8846 130.5503 121.7312 123.4993 114.7536 110.7452 112.3177 111.4591 108.4917 106.8923 106.6872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 9 9 9 8 8 8 27 27 12 12 12 21 21 21 10 10 21 21 22 22 22 23 23 23 6 6 6 11 11 11 14 14 14 6 6 8 8 14 14 1 1 1 17 17 17 18 18 18 4 4 4 5 5 5 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 8 8 8 9 9 9 11 11 10 10 10 10 10 10 12 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 7 15 16 10 17 18 3 7 9 19 20 9 19 20 4 13 4 13 8 11 14 8 11 14 1 15 16 1 15 16 1 15 16 2 3 2 3 2 3 5 19 20 5 19 20 5 19 20 24 25 26 24 25 26 -141.6101 97.7765 -19.3664 104.7559 -17.6437 -133.7338 -2.8693 179.4003 -53.8489 66.8093 -177.8364 103.2452 -136.0966 -20.7423 -1.7491 179.6572 -158.1721 23.2343 66.2339 -172.8776 -57.0496 -54.3794 66.509 -177.6629 149.4676 -90.9782 28.4375 29.5805 149.1347 -91.4496 -88.3491 31.2051 150.6208 130.5737 -46.8529 -104.3207 78.2527 14.8323 -162.5944 -56.1621 -176.623 66.3278 66.6676 -53.7933 -170.8425 -175.8061 63.7329 -53.3163 7.511 128.9842 -111.3543 -173.9234 -52.4502 67.2113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 162 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= 6105 NPrTT= 30204 LenC2= 5810 LenP2D= 19390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.82D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00187 0.00389 0.00456 0.00675 0.00795 0.00903 0.01150 0.01566 0.01895 0.02073 0.03306 0.03456 0.04102 0.04596 0.04967 0.05101 0.05364 0.05503 0.05731 0.05915 0.06308 0.06926 0.07273 0.07845 0.09584 0.11086 0.11792 0.13188 0.13927 0.14540 0.15476 0.15625 0.15901 0.16000 0.16036 0.16196 0.16464 0.17463 0.19220 0.21143 0.21832 0.22949 0.23972 0.24380 0.24675 0.24980 0.26028 0.26550 0.27741 0.29097 0.30113 0.31001 0.31579 0.32234 0.32243 0.32478 0.32683 0.32957 0.33124 0.33205 0.33638 0.33776 0.34115 0.36037 0.37450 0.43827 0.44753 0.45097 0.48566 0.49107 0.51136 0.81575 0.88106 0.96818 RFO step: Lambda=-5.17214271D-08. 1 2 0.00084812 0.00000074 0.00000073 0.00000027 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 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 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 3.59133 3.59552 2.63287 1.88310 2.37721 2.40383 2.77253 2.61799 1.94514 2.78392 1.93180 1.93437 2.90560 2.91087 2.08474 2.07934 2.08411 2.91136 2.08360 2.08637 2.09146 2.08916 2.88776 2.08587 2.08515 2.08660 1.77102 1.92088 2.12119 2.07334 2.08836 2.02233 2.01447 1.99209 1.92290 1.91343 1.88525 1.94827 1.91502 1.87738 1.91567 1.90886 1.88223 1.89894 1.93850 1.91949 1.99817 1.88506 1.81587 1.94213 1.92331 1.89284 1.98799 1.86362 1.90868 1.89061 1.91267 1.89789 2.12026 1.94168 2.21544 2.14116 2.13287 2.00914 1.90436 1.97311 1.90134 1.91238 1.86816 1.90156 -2.52310 1.67802 -0.40906 1.52750 -0.64650 -2.65554 -0.02115 -3.05472 -1.75900 0.32710 2.37771 1.35655 -2.84054 -0.78993 0.00985 -3.12560 -3.10548 0.04225 2.80374 -1.32874 0.71216 -1.08492 1.06579 3.10668 -3.05063 -0.96248 1.15275 1.10232 -3.09271 -0.97748 -0.97716 1.11099 -3.05696 1.57966 -1.44665 -2.56785 0.68903 -0.46617 2.79070 -1.19244 3.01999 0.95186 0.95101 -1.11975 3.09530 3.05137 0.98061 -1.08752 0.95064 3.08325 -1.08327 -2.19706 -0.06445 2.05221 -0.00002 0.00001 -0.00007 0.00000 0.00006 -0.00004 -0.00002 0.00000 0.00001 0.00004 -0.00002 -0.00002 -0.00004 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00004 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00004 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 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 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00014 -0.00001 -0.00012 0.00002 0.00001 -0.00007 -0.00004 0.00008 -0.00001 0.00012 0.00002 0.00002 -0.00012 0.00005 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00004 -0.00004 0.00004 -0.00003 -0.00001 0.00008 0.00000 -0.00002 0.00002 -0.00023 -0.00013 -0.00007 0.00001 0.00005 -0.00008 -0.00014 0.00017 -0.00001 -0.00005 0.00002 0.00004 0.00014 -0.00003 -0.00013 0.00004 -0.00008 -0.00004 0.00002 0.00002 0.00005 0.00010 -0.00003 0.00006 -0.00007 -0.00007 0.00001 0.00002 0.00008 -0.00011 -0.00006 0.00008 -0.00002 0.00006 -0.00008 0.00006 0.00006 0.00007 -0.00014 -0.00026 -0.00041 -0.00029 -0.00004 -0.00003 -0.00003 -0.00015 -0.00005 -0.00002 -0.00007 -0.00005 0.00009 0.00004 0.00006 0.00016 0.00048 0.00005 0.00037 -0.00043 -0.00056 -0.00058 -0.00099 -0.00112 -0.00115 -0.00045 -0.00037 -0.00046 -0.00043 -0.00035 -0.00043 -0.00044 -0.00037 -0.00045 0.00038 0.00048 0.00034 0.00044 0.00046 0.00056 0.00046 0.00049 0.00055 0.00040 0.00042 0.00048 0.00048 0.00050 0.00057 -0.00160 -0.00154 -0.00174 -0.00192 -0.00187 -0.00206 0.00001 0.00009 -0.00007 -0.00001 0.00008 0.00001 -0.00003 -0.00004 0.00002 0.00005 -0.00003 -0.00002 -0.00007 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00005 0.00000 -0.00002 0.00005 0.00002 0.00000 0.00004 0.00010 -0.00013 0.00002 0.00006 -0.00006 -0.00008 0.00002 0.00009 -0.00009 0.00000 0.00007 -0.00010 0.00002 0.00006 0.00003 -0.00002 0.00001 0.00004 -0.00004 -0.00009 0.00010 -0.00006 0.00005 0.00002 -0.00003 0.00008 -0.00006 0.00001 -0.00003 0.00004 0.00009 -0.00013 0.00010 0.00004 -0.00015 0.00000 -0.00009 -0.00004 0.00002 0.00012 0.00000 -0.00017 -0.00016 -0.00021 0.00019 0.00006 0.00007 -0.00001 -0.00002 -0.00061 -0.00069 -0.00070 -0.00051 -0.00059 -0.00060 -0.00003 -0.00006 -0.00014 -0.00017 0.00017 0.00002 0.00016 0.00018 0.00003 0.00017 0.00000 -0.00001 0.00000 0.00009 0.00008 0.00009 0.00006 0.00005 0.00007 0.00038 0.00036 0.00023 0.00022 0.00022 0.00021 0.00001 0.00007 0.00014 0.00006 0.00013 0.00019 0.00015 0.00021 0.00027 -0.00024 -0.00028 -0.00036 -0.00021 -0.00025 -0.00033 -0.00014 0.00009 -0.00020 0.00000 0.00009 -0.00007 -0.00007 0.00005 0.00000 0.00017 0.00000 0.00000 -0.00019 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00003 0.00000 -0.00003 0.00001 0.00002 0.00001 0.00008 0.00004 0.00008 -0.00011 -0.00021 -0.00007 -0.00012 -0.00006 0.00007 0.00000 -0.00023 0.00017 0.00006 -0.00015 0.00004 0.00010 0.00017 -0.00005 -0.00012 0.00007 -0.00011 -0.00014 0.00011 -0.00004 0.00009 0.00012 -0.00006 0.00014 -0.00013 -0.00006 -0.00001 0.00006 0.00017 -0.00024 0.00004 0.00013 -0.00017 0.00006 -0.00017 0.00001 0.00007 0.00019 -0.00014 -0.00042 -0.00057 -0.00051 0.00015 0.00004 0.00004 -0.00016 -0.00007 -0.00064 -0.00076 -0.00074 -0.00042 -0.00055 -0.00053 0.00013 0.00042 -0.00009 0.00021 -0.00025 -0.00054 -0.00042 -0.00080 -0.00109 -0.00097 -0.00045 -0.00039 -0.00045 -0.00034 -0.00027 -0.00034 -0.00038 -0.00032 -0.00038 0.00076 0.00084 0.00058 0.00065 0.00068 0.00076 0.00047 0.00056 0.00068 0.00046 0.00055 0.00068 0.00062 0.00072 0.00084 -0.00184 -0.00182 -0.00210 -0.00213 -0.00211 -0.00240 3.59119 3.59560 2.63268 1.88310 2.37730 2.40376 2.77245 2.61804 1.94514 2.78409 1.93179 1.93437 2.90541 2.91089 2.08474 2.07934 2.08410 2.91136 2.08358 2.08638 2.09146 2.08918 2.88776 2.08584 2.08516 2.08662 1.77103 1.92096 2.12123 2.07342 2.08825 2.02211 2.01440 1.99196 1.92284 1.91350 1.88526 1.94804 1.91519 1.87745 1.91553 1.90890 1.88234 1.89912 1.93845 1.91937 1.99824 1.88495 1.81573 1.94224 1.92326 1.89294 1.98811 1.86356 1.90881 1.89048 1.91261 1.89787 2.12032 1.94185 2.21520 2.14120 2.13300 2.00897 1.90441 1.97293 1.90135 1.91245 1.86835 1.90142 -2.52352 1.67744 -0.40957 1.52765 -0.64647 -2.65550 -0.02132 -3.05479 -1.75964 0.32633 2.37696 1.35612 -2.84109 -0.79046 0.00998 -3.12518 -3.10557 0.04246 2.80349 -1.32927 0.71173 -1.08573 1.06470 3.10571 -3.05108 -0.96287 1.15230 1.10199 -3.09299 -0.97782 -0.97754 1.11067 -3.05734 1.58042 -1.44581 -2.56727 0.68968 -0.46549 2.79147 -1.19197 3.02055 0.95254 0.95147 -1.11920 3.09598 3.05200 0.98133 -1.08668 0.94881 3.08144 -1.08537 -2.19919 -0.06656 2.04981 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000015 0.004539 0.000848 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.473302e-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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 12 13 13 13 8 9 11 27 11 12 10 12 21 7 22 23 8 11 14 15 16 10 17 18 19 20 13 24 25 26 1.9004 1.9027 1.3933 0.9965 1.258 1.2721 1.4672 1.3854 1.0293 1.4732 1.0223 1.0236 1.5376 1.5404 1.1032 1.1003 1.1029 1.5406 1.1026 1.1041 1.1068 1.1055 1.5281 1.1038 1.1034 1.1042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A44 8 11 10 10 12 7 7 22 6 6 6 8 8 11 1 1 1 7 7 15 1 1 1 10 10 17 5 5 5 9 9 19 2 2 3 4 4 5 12 12 12 24 24 25 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 9 27 12 21 21 22 23 23 8 11 14 11 14 14 7 15 16 15 16 16 10 17 18 17 18 18 9 19 20 19 20 20 3 7 7 5 13 13 24 25 26 25 26 26 101.472 110.0586 121.5352 118.7938 119.6543 115.8708 115.4204 114.1381 110.1741 109.6314 108.0171 111.6276 109.7224 107.5662 109.7599 109.3697 107.8441 108.8014 111.0679 109.9789 114.4867 108.006 104.0416 111.2756 110.1973 108.452 113.9035 106.7778 109.3591 108.324 109.5878 108.7408 121.4819 111.2501 126.9352 122.6792 122.2045 115.1153 109.1115 113.0508 108.9387 109.571 107.0379 108.9515 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D53 9 9 9 8 8 8 27 27 12 12 12 21 21 21 10 10 21 21 22 22 22 23 23 23 6 6 6 11 11 11 14 14 14 6 6 8 8 14 14 1 1 1 17 17 17 18 18 18 4 4 4 5 5 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 8 8 8 9 9 9 11 11 10 10 10 10 10 10 12 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 7 15 16 10 17 18 3 7 9 19 20 9 19 20 4 13 4 13 8 11 14 8 11 14 1 15 16 1 15 16 1 15 16 2 3 2 3 2 3 5 19 20 5 19 20 5 19 20 24 25 26 24 25 -144.5628 96.1432 -23.4375 87.5194 -37.0418 -152.1514 -1.212 -175.0226 -100.7835 18.7413 136.2326 77.7244 -162.7508 -45.2595 0.5642 -179.0838 -177.9311 2.4208 160.6424 -76.131 40.8036 -62.1616 61.0651 177.9997 -174.7882 -55.1461 66.048 63.1585 -177.1995 -56.0054 -55.9872 63.6548 -175.1511 90.5078 -82.8868 -147.127 39.4784 -26.7098 159.8956 -68.3216 173.0327 54.5373 54.4886 -64.157 177.3476 174.8307 56.1851 -62.3103 54.4677 176.6573 -62.067 -125.8823 -3.6928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.15149999999994 AuxInfo=1/0/N:13,10,9,8,12,7,11,6,5,4,2,3,1/CRV:5.3,7.3,10.1,12.1/rA:27SOO1O1NNCCCCC3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;s1s7;s1;s5s9;s2s3s7;s4s5;s12;s7;s8;s8;s9;s9;s10;s10;s5;s6;s6;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.992778 0.000000 3.216520 2.241304 0.000000 3.830399 5.678369 4.165317 0.000000 3.146581 4.484588 2.851867 2.293568 0.000000 3.992917 3.443077 2.937554 4.367907 4.592239 0.000000 2.674601 2.363505 2.497026 4.259031 4.091472 1.479773 0.000000 1.818803 3.286068 3.211063 3.378931 3.602450 2.545703 1.531594 0.000000 1.814718 4.609894 4.118516 2.950650 2.524707 5.058570 4.048250 2.848744 0.000000 2.759225 4.855201 3.815337 2.825230 1.479836 5.444146 4.621902 3.765344 1.526797 0.000000 2.657303 1.368798 1.210965 4.473096 3.500668 2.419955 1.534046 2.490316 4.008580 4.151380 0.000000 3.666077 4.996779 3.202593 1.224822 1.399161 4.048232 3.937716 3.419797 3.074146 2.512154 3.768569 0.000000 4.691810 5.206767 3.103832 2.405055 2.443567 3.801469 4.159188 4.147738 4.473797 3.838898 3.892157 1.501393 0.000000 3.143210 2.355870 3.319630 5.307961 5.112145 2.119494 1.130432 2.191463 4.749343 5.487166 2.168149 5.047376 5.278732 0.000000 2.430184 3.978779 4.263216 4.063837 4.600115 3.084546 2.194373 1.105186 3.394765 4.572909 3.410927 4.343955 5.107152 2.391160 0.000000 2.444665 4.099984 3.407317 2.384044 3.174519 2.675580 2.211666 1.111323 2.765595 3.500876 3.040158 2.631450 3.415676 3.094748 1.772807 0.000000 2.441894 5.221486 4.560530 2.327151 2.849086 4.931933 4.139831 2.756192 1.114114 2.175484 4.430497 2.878917 4.309612 4.895680 3.140703 2.336453 0.000000 2.395844 5.259149 5.065109 3.904747 3.473779 6.030464 4.910572 3.664021 1.107290 2.181752 4.875840 4.122072 5.550668 5.458368 3.988248 3.713468 1.780377 0.000000 3.741481 5.969481 4.804276 2.899350 2.114064 6.290732 5.584344 4.608091 2.159418 1.119731 5.210610 2.845408 4.209465 6.483174 5.324377 4.161370 2.453224 2.529205 0.000000 3.028148 4.761770 3.953758 3.900117 2.110961 6.017474 5.064535 4.388594 2.187402 1.113624 4.321573 3.406957 4.549069 5.824858 5.208485 4.343706 3.104776 2.498089 1.794084 0.000000 3.282287 3.903207 2.159299 3.172941 1.025629 4.474027 3.957431 3.829549 3.144845 2.135161 3.016995 2.095243 2.602026 4.926689 4.901816 3.619291 3.658407 4.049859 2.926516 2.303184 0.000000 4.508395 4.224115 3.933558 4.735652 5.339071 1.015923 2.073936 2.830937 5.528541 6.093665 3.324853 4.651092 4.463798 2.397144 3.021394 2.913516 5.243832 6.448498 6.875782 6.750976 5.346755 0.000000 4.135800 3.937848 2.802323 3.654001 4.030421 1.018452 2.083435 2.757027 4.867033 5.050207 2.689460 3.287838 2.868764 2.989803 3.458551 2.490027 4.655710 5.917153 5.793015 5.714884 3.991849 1.645840 0.000000 5.278602 5.835683 3.866986 2.570025 3.376090 3.745499 4.407745 4.386393 5.073099 4.654140 4.473675 2.151588 1.098517 5.494100 5.202648 3.526276 4.691039 6.151429 4.938955 5.478112 3.649559 4.199851 2.732214 0.000000 4.506500 4.402444 2.254432 3.185344 2.713043 3.191395 3.585604 3.955047 4.700664 4.139007 3.118528 2.176071 1.105019 4.650810 4.971172 3.478539 4.710263 5.789636 4.743526 4.674524 2.477797 4.006135 2.367485 1.788243 0.000000 5.511550 5.940948 3.733317 3.083363 2.802241 4.818227 5.167838 5.175357 5.123238 4.204486 4.700636 2.161421 1.099749 6.277714 6.158749 4.456179 5.032282 6.142548 4.409027 4.797815 2.873053 5.510853 3.889448 1.765862 1.768734 0.000000 3.520693 0.995108 2.378656 6.124630 4.596169 4.238619 3.269753 4.111128 4.970840 4.969860 1.983480 5.306887 5.465012 3.346505 4.875928 4.836517 5.712637 5.568764 6.076824 4.676555 3.854229 5.093911 4.610363 6.217867 4.626136 6.047278 0.000000 0.8740210 0.6359119 0.5147534 -13.98983 -10.04306 -9.99477 -9.95834 -9.93981 -9.92438 -9.91838 -9.88626 -7.67780 -5.70114 -5.69540 -5.68659 -1.03978 -0.96671 -0.95221 -0.83533 -0.83194 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1.33298 1.35637 1.43008 1.48235 1.64607 1.71134 1.74413 5.17474 5.22682 5.28626 7.49064 22.41025 22.41594 22.51661 22.55411 22.61570 22.64149 22.65298 31.47768 31.48408 41.47538 41.55753 41.58126 191.74578 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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|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|V -88.07337 -18.80699 -18.77053 -18.73086 -14.01139 -13.98983 -10.04306 -9.99477 -9.95834 -9.93981 -9.92438 -9.91838 -9.88626 -7.67780 -5.70114 -5.69540 -5.68659 -1.03978 -0.96671 -0.95221 -0.83533 -0.83194 -0.75342 -0.70349 -0.66972 -0.63916 -0.59983 -0.55645 -0.53287 -0.50758 -0.48731 -0.46083 -0.44590 -0.43189 -0.42243 -0.41049 -0.40559 -0.39825 -0.38992 -0.37758 -0.37089 -0.35585 -0.34677 -0.34303 -0.33349 -0.32947 -0.31986 -0.30847 -0.28675 -0.26576 -0.24415 -0.21449 -0.20511 -0.20002 -0.18609 -0.04535 -0.01761 0.01393 0.02681 0.04489 0.06004 0.08691 0.09511 0.09846 0.10939 0.12322 0.13500 0.14222 0.14835 0.15067 0.15350 0.16738 0.17044 0.17760 0.18923 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.74101 1.22740 0.97715 1.00825 1.06726 0.84506 1.79314 1.80932 1.79522 0.21154 0.20919 0.21157 0.63634 0.83872 0.65815 0.39688 0.85123 0.49279 1.13232 0.85939 0.95216 0.87502 1.22119 1.24318 1.00117 0.43697 0.47519 0.20078 1.13239 0.85927 0.96556 0.83598 1.08138 1.06247 1.28587 0.27580 0.29343 0.45018 1.13241 0.85928 0.96473 0.84993 1.03455 1.18993 1.19659 0.38661 0.32010 0.33714 1.15921 0.83116 0.82704 0.71138 1.15053 0.97771 0.96855 0.43901 0.17935 0.10166 1.15938 0.83100 0.84208 0.79208 1.03668 1.07505 0.95254 0.26260 0.38555 0.22003 1.17436 0.81410 0.73218 0.57221 0.93630 0.83621 0.82061 0.16796 0.04781 0.07159 1.17428 0.81411 0.71841 0.78433 0.92241 0.90028 0.85372 0.20159 0.22361 0.14543 1.17427 0.81421 0.71690 0.77415 0.80328 0.90969 0.96281 0.08658 0.19541 0.26257 1.17435 0.81427 0.73416 0.58830 0.91854 0.78243 0.92028 0.16674 0.05593 0.18499 1.17465 0.81377 0.81218 0.24589 0.79521 0.77613 0.86840 0.09473 0.15197 0.09740 1.17453 0.81414 0.79772 0.22006 0.73624 0.91580 0.84555 0.14476 0.02934 0.05625 1.17414 0.81428 0.72307 0.72992 0.93921 0.87871 0.94324 0.23115 0.15733 0.23702 0.50229 0.22421 0.51140 0.20755 0.50025 0.19986 0.49766 0.19151 0.50898 0.22537 0.50659 0.25763 0.51103 0.27126 0.48619 0.17154 0.50797 0.21455 0.50673 0.20271 0.50800 0.25722 0.50036 0.21959 0.50626 0.24678 0.47192 0.15668 0.2170 -0.1303 -1.2489 1.2743 -88.3412 -87.0066 -78.5590 -2.2698 9.0292 -0.1624 -3.7056 -2.3710 6.0766 -2.2698 9.0292 -0.1624 -5.5198 71.8041 33.9394 -23.1788 17.2777 15.6147 21.3829 40.5857 25.9570 -20.7717 -1558.3711 -1037.4487 -647.5477 -91.9826 130.2261 -50.3354 -131.6014 79.7514 -139.7446 -424.5872 -366.8303 -297.1631 -50.6677 34.4007 1.8799 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 0 192.15149999999994 AuxInfo=1/0/N:13,10,9,8,12,7,11,6,5,4,2,3,1/CRV:5.3,7.3,10.1,12.1/rA:27SOO1O1NNCCCCC3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;s1s7;s1;s5s9;s2s3s7;s4s5;s12;s7;s8;s8;s9;s9;s10;s10;s5;s6;s6;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.105766 0.000000 3.593158 2.313922 0.000000 5.204364 7.247245 5.063115 0.000000 3.410235 5.013502 2.936660 2.332471 0.000000 4.154896 3.177489 3.222084 6.681891 5.064279 0.000000 2.819868 2.422719 2.506792 6.148724 4.242483 1.473188 0.000000 1.900450 3.697241 3.005353 5.106190 3.467402 2.469172 1.537579 0.000000 1.902666 5.515405 4.244836 3.702907 2.521477 5.341587 4.219044 2.944518 0.000000 2.902344 5.505058 3.830120 2.845270 1.467159 5.778151 4.699394 3.705447 1.540624 0.000000 3.238370 1.393257 1.257966 5.952515 3.795394 2.463290 1.540366 2.546125 4.421024 4.412649 0.000000 4.580797 6.074081 3.837852 1.272051 1.385381 5.662084 5.138158 4.305511 3.454023 2.489577 4.794148 0.000000 5.482688 6.025804 3.737255 2.454641 2.460004 5.432947 5.251582 4.756796 4.731285 3.845233 4.794395 1.528138 0.000000 2.951947 2.451248 3.319093 7.063327 5.090303 2.095873 1.103196 2.173944 4.665490 5.317486 2.148372 6.097758 6.314031 0.000000 2.491899 4.518428 4.048926 5.668611 4.346249 2.666859 2.159960 1.100339 3.458108 4.483422 3.488007 5.022144 5.471242 2.516204 0.000000 2.472351 4.121151 2.773065 4.143632 2.698082 2.789198 2.190799 1.102862 2.799058 3.246837 2.778575 3.316903 3.708821 3.096209 1.804524 0.000000 2.476452 6.016372 4.621718 3.405006 2.771457 5.234225 4.348646 2.884925 1.102591 2.195900 4.798101 3.320527 4.537749 4.895965 3.141530 2.557759 0.000000 2.420419 6.277179 5.208770 4.383654 3.460184 6.271667 5.079715 3.826043 1.104058 2.183341 5.309487 4.346146 5.719387 5.357190 4.198441 3.839455 1.790319 0.000000 3.857590 6.592002 4.811872 2.388753 2.077235 6.733902 5.733318 4.637580 2.161148 1.106755 5.479749 2.540389 4.042184 6.376521 5.304380 4.078221 2.540932 2.473378 0.000000 3.046262 5.254877 3.826574 3.746744 2.109526 6.129751 4.910244 4.165234 2.176634 1.105534 4.380530 3.287159 4.496327 5.396946 5.041401 3.897973 3.101732 2.531945 1.798149 0.000000 3.278293 4.058777 1.919181 3.244197 1.029324 4.371837 3.548969 3.123110 2.991799 2.160288 2.869588 2.095201 2.590300 4.419212 4.130944 2.460135 3.336917 3.980682 2.995282 2.450147 0.000000 4.916414 3.148262 3.759597 7.641054 5.949000 1.022264 2.128275 3.381433 6.253700 6.667414 2.872105 6.577038 6.248970 2.365477 3.531698 3.789258 6.210746 7.149062 7.657441 6.923253 5.175842 0.000000 4.556828 3.665185 3.116454 6.161911 4.757374 1.023627 2.124318 2.767501 5.421627 5.681190 2.750841 5.133687 4.699314 2.995603 3.037062 2.670930 5.208868 6.437065 6.555256 6.136115 4.099417 1.717169 0.000000 5.896068 6.582270 4.390849 2.744691 3.214518 5.438564 5.490241 4.917025 5.144204 4.511701 5.297479 2.158258 1.103794 6.577835 5.442508 3.825705 4.718899 6.141806 4.651890 5.307503 3.395025 6.273630 4.606091 0.000000 5.217915 5.091709 2.850564 3.366145 2.560414 4.686110 4.552751 4.360009 4.849069 4.027359 3.935236 2.207521 1.103412 5.616258 5.166669 3.414509 4.784600 5.895930 4.486613 4.513103 2.234561 5.412908 3.963476 1.803286 0.000000 6.408820 6.756561 4.466641 2.787914 3.162404 6.425492 6.241569 5.812687 5.549776 4.461119 5.622192 2.156316 1.104181 7.292219 6.561674 4.784853 5.428075 6.466133 4.491983 4.996099 3.334157 7.186981 5.670610 1.775330 1.796693 0.000000 4.727268 0.996492 2.395981 7.377841 5.135119 3.982213 3.297584 4.458574 5.949757 5.692774 1.971428 6.171268 6.041957 3.433315 5.366076 4.724288 6.526324 6.706027 6.740454 5.323005 4.143087 3.938443 4.304595 6.710156 5.068269 6.634579 0.000000 0.8646951 0.4396202 0.3588056 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= 165 165 165 165 165 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 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= 6105 NPrTT= 30204 LenC2= 5650 LenP2D= 18507. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 4.50D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 164 164 164 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1007.19369897411 -1007.13666079236 0.057038181751 -1007.43075915622 -0.294098363862 -1007.40642717878 0.024331977440 -1007.52101027433 -0.114583095552 -1007.53601608776 -0.015005813432 -1007.53630025313 -0.000284165362 -1007.53634817750 -0.000047924378 -1007.53635170226 -0.000003524758 -1007.53639058314 -0.000038880877 -1007.53639103353 -0.000000450388 -1007.53639096513 0.000000068396 -1007.53639111217 -0.000000147044 -1007.53639113310 -0.000000020926 -1007.53639113363 -0.000000000526 -1007.53639113369 -0.000000000068 -1007.53639113367 0.000000000021 -1007.53639113370 -0.000000000027 -1007.53639113 18 1.004415430166e+03 -4.419714909247e+03 1.384367504609e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.53589619e-02 -5.12716479e-02 -4.91358126e-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 16 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008131305 -0.024538259 -0.027308860 0.025392406 -0.005933712 -0.018382778 -0.047787295 0.045022610 0.003816669 -0.011513487 -0.046905827 0.049920417 0.001895601 -0.003587672 -0.003332789 0.002459624 -0.005010753 -0.000714433 0.018344394 0.013564268 0.008561042 0.003209916 -0.004556029 0.025534164 -0.019016472 -0.017642995 0.012740382 -0.019336976 0.005200144 0.000485255 0.043135555 -0.030146629 -0.002233677 0.003299770 0.035069390 -0.054042896 0.005814049 0.017802262 0.003933051 -0.016478966 0.006463075 0.000394530 0.001659691 0.001413179 -0.000702294 0.002321186 0.002277543 -0.007207808 0.002663312 0.003095558 -0.007853611 -0.001352509 0.002659212 -0.001496840 0.005879044 0.000361365 -0.002155722 0.001238588 0.001169747 0.005804147 -0.001627524 0.003142415 0.005357240 0.010140831 -0.001703494 0.008067008 -0.009278464 0.006344491 -0.001260458 -0.000533426 -0.002797168 0.002970652 -0.001620094 -0.002062732 -0.001823082 -0.003887225 0.000737398 -0.001963745 -0.003152834 0.000562613 0.002894437 0.054042896 0.016632715 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1007.57319410860 -1007.57321696062 -0.000022852013 -1007.57321693527 0.000000025345 -1007.57321699866 -0.000000063384 -1007.57321700403 -0.000000005376 -1007.57321700682 -0.000000002789 -1007.57321700685 -0.000000000026 -1007.57321700688 -0.000000000032 -1007.57321700689 -0.000000000011 -1007.57321701 9 1.003665873912e+03 -4.273189330436e+03 1.311398934724e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 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= 13861 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 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 V -88.079944 -18.834491 -18.791476 -18.714156 -14.010468 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80.072504 80.073366 105.854361 105.842039 105.846738 495.189811 1.003665873912D+03 PT4739.500S 2017-10-22T10:44:56.000+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 S O O O N N C C C C C C C H H H H H H H H H H H H H H 0.229790 -0.397367 -0.242336 -0.271272 -0.345612 -0.556976 -0.173333 -0.738168 -0.699871 -0.339979 0.169673 0.265619 -0.828073 0.273495 0.281049 0.299886 0.310836 0.265653 0.235780 0.217709 0.342278 0.277482 0.290559 0.234776 0.280049 0.246952 0.371401 0.00000 -14.00780 -10.05928 -9.98665 -9.97497 -9.93509 -9.93091 -9.92923 -9.89032 -7.68067 -5.70416 -5.69929 -5.68957 -1.04077 -0.95894 -0.92681 -0.84237 -0.82827 -0.73702 -0.70055 -0.66539 -0.64231 -0.60308 -0.55847 -0.53601 -0.51419 -0.49662 -0.46275 -0.45553 -0.44217 -0.43917 -0.41164 -0.40168 -0.39493 -0.38451 -0.37682 -0.37083 -0.36182 -0.35187 -0.34509 -0.33271 -0.32555 -0.31442 -0.29992 -0.29707 -0.27127 -0.26666 -0.21267 -0.20762 -0.19313 -0.18585 -0.07862 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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|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|V -88.07994 -18.83449 -18.79148 -18.71416 -14.01047 -14.00780 -10.05928 -9.98665 -9.97497 -9.93509 -9.93091 -9.92923 -9.89032 -7.68067 -5.70416 -5.69929 -5.68957 -1.04077 -0.95894 -0.92681 -0.84237 -0.82827 -0.73702 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.74105 1.22735 0.97774 1.00864 1.06884 0.87192 1.79080 1.80501 1.79919 0.21232 0.21032 0.21137 0.59887 0.77831 0.70204 0.41229 0.79422 0.64811 1.13237 0.85936 0.95611 0.88699 1.18907 1.17582 1.07943 0.41776 0.40762 0.29909 1.13248 0.85924 0.96781 0.86051 1.06504 1.11251 1.21475 0.24727 0.37460 0.45140 1.13251 0.85923 0.97085 0.85720 1.04184 1.20565 1.13249 0.28858 0.39619 0.40234 1.15918 0.83114 0.82622 0.71022 1.04861 0.99779 1.06177 0.26977 0.20705 0.27974 1.15926 0.83123 0.83043 0.75711 0.96095 1.08796 1.03831 0.17266 0.37715 0.34942 1.17436 0.81413 0.73414 0.57109 0.91353 0.85719 0.82528 0.13780 0.06465 0.06727 1.17434 0.81416 0.71715 0.78346 0.90668 0.87357 0.85847 0.15588 0.20344 0.18833 1.17439 0.81420 0.72201 0.77069 0.77201 0.91547 0.93735 0.11370 0.18467 0.24092 1.17431 0.81431 0.73303 0.60167 0.94191 0.78256 0.91439 0.15892 0.04054 0.16584 1.17477 0.81391 0.81691 0.26183 0.79405 0.80849 0.79160 0.05573 0.14037 0.10730 1.17460 0.81426 0.79541 0.22863 0.80854 0.87196 0.78411 0.07902 0.09851 0.11241 1.17420 0.81433 0.72701 0.70817 0.92851 0.87744 0.92928 0.22494 0.16825 0.22637 0.51173 0.22026 0.50926 0.19491 0.50634 0.23033 0.50818 0.21597 0.50868 0.23192 0.50479 0.23993 0.51233 0.25951 0.47718 0.14508 0.49766 0.20470 0.49752 0.21767 0.50531 0.25292 0.50955 0.25995 0.50445 0.24546 0.47108 0.14819 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 S O O O N N C C C C C C C H H H H H H H H H H H H H H 0.141625 -0.403606 -0.285594 -0.286889 -0.391508 -0.564487 -0.159457 -0.675478 -0.645416 -0.327466 0.235040 0.232558 -0.778490 0.268016 0.295833 0.263329 0.275850 0.259405 0.255281 0.228164 0.377740 0.297640 0.284813 0.241773 0.230507 0.250091 0.380725 0.00000 1.88848594e+00 8.90037588e-01 -5.16976704e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8001 2.2622 -1.3140 5.4667 -98.0463 -81.7448 -83.0815 7.3990 6.1472 -0.6643 -10.4221 5.8795 4.5427 7.3990 6.1472 -0.6643 119.1124 109.4036 43.1650 -7.2919 52.9369 -11.6185 13.8512 50.0715 21.4520 -14.3003 -2709.3375 -1246.2763 -559.0454 16.4606 298.5415 45.2742 -117.9883 120.4842 -143.6411 -536.7607 -544.2731 -276.7648 -18.4572 50.7751 45.1353 0 -1007.573217 3.812E-9 2.51E-5 -7.7485902,4.3712297,3.3773604,5.500999,4.5703171,-0.4938855 C01 [X(C7H14N2O3S1)] 1.8884859 0.8900376 -0.5169767 @ 0.000022089 0.000007549 0.000025150 -0.000059024 -0.000012207 0.000039840 -0.000052844 0.000018166 0.000009992 0.000031364 0.000024761 -0.000015704 -0.000014095 -0.000029608 -0.000005407 0.000000273 0.000031488 0.000047077 -0.000038932 -0.000035594 -0.000039290 0.000023360 0.000028132 -0.000021429 -0.000032286 0.000005494 0.000022441 0.000016851 0.000028050 0.000013512 0.000114134 -0.000045678 -0.000062020 -0.000039262 -0.000015740 0.000025732 -0.000005534 0.000009370 0.000000344 0.000007971 -0.000001490 0.000003873 -0.000010421 0.000005199 0.000011960 0.000006460 0.000003239 0.000012749 0.000010109 0.000003060 0.000010075 0.000012274 -0.000009168 0.000005542 0.000004071 -0.000003653 0.000016776 -0.000006955 -0.000023838 -0.000002625 -0.000000699 0.000011436 -0.000000573 -0.000014480 -0.000003674 -0.000009346 0.000015292 0.000006296 -0.000018197 0.000005730 0.000008531 -0.000010648 -0.000000928 -0.000001162 -0.000019007 0.000003660 0.000005665 -0.000025800 0.000001823 -0.000014623 -0.000015013 192.15149999999994 AuxInfo=1/0/N:13,10,9,8,12,7,11,6,5,4,2,3,1/CRV:5.3,7.3,10.1,12.1/rA:27SOO1O1NNCCCCC3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;s1s7;s1;s5s9;s2s3s7;s4s5;s12;s7;s8;s8;s9;s9;s10;s10;s5;s6;s6;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000193562 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C7H14N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.15149999999994 0 1 AuxInfo=1/0/N:13,10,9,8,12,7,11,6,5,4,2,3,1/CRV:5.3,7.3,10.1,12.1/rA:27SOO1O1NNCCCCC3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;s1s7;s1;s5s9;s2s3s7;s4s5;s12;s7;s8;s8;s9;s9;s10;s10;s5;s6;s6;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26323.inp" -scrdir="/scratch/" chk=000193562-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 000193562 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 32 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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| 0.000189 0.000063 0.120188 0.033149 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.288967e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 950.5513023980 166 380 166 55 55 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 0 192.15149999999994 AuxInfo=1/0/N:13,10,9,8,12,7,11,6,5,4,2,3,1/CRV:5.3,7.3,10.1,12.1/rA:27SOO1O1NNCCCCC3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;s1s7;s1;s5s9;s2s3s7;s4s5;s12;s7;s8;s8;s9;s9;s10;s10;s5;s6;s6;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.105767 0.000000 3.593158 2.313922 0.000000 5.204363 7.247245 5.063114 0.000000 3.410235 5.013501 2.936659 2.332471 0.000000 4.154896 3.177490 3.222084 6.681891 5.064280 0.000000 2.819869 2.422720 2.506792 6.148724 4.242483 1.473187 0.000000 1.900450 3.697242 3.005353 5.106190 3.467402 2.469172 1.537579 0.000000 1.902666 5.515405 4.244836 3.702907 2.521477 5.341588 4.219045 2.944518 0.000000 2.902344 5.505058 3.830120 2.845270 1.467159 5.778152 4.699395 3.705447 1.540624 0.000000 3.238370 1.393258 1.257966 5.952514 3.795393 2.463290 1.540365 2.546124 4.421023 4.412649 0.000000 4.580796 6.074081 3.837852 1.272051 1.385381 5.662084 5.138158 4.305511 3.454023 2.489577 4.794148 0.000000 5.482687 6.025804 3.737254 2.454642 2.460003 5.432947 5.251581 4.756796 4.731285 3.845232 4.794394 1.528138 0.000000 2.951948 2.451248 3.319093 7.063327 5.090303 2.095873 1.103196 2.173944 4.665490 5.317486 2.148372 6.097758 6.314030 0.000000 2.491898 4.518429 4.048925 5.668611 4.346249 2.666860 2.159960 1.100339 3.458108 4.483422 3.488006 5.022144 5.471242 2.516204 0.000000 2.472350 4.121151 2.773064 4.143632 2.698082 2.789199 2.190799 1.102861 2.799059 3.246837 2.778574 3.316903 3.708820 3.096208 1.804524 0.000000 2.476452 6.016372 4.621717 3.405006 2.771458 5.234225 4.348646 2.884925 1.102591 2.195900 4.798101 3.320527 4.537749 4.895965 3.141530 2.557759 0.000000 2.420419 6.277180 5.208770 4.383654 3.460185 6.271668 5.079715 3.826043 1.104058 2.183341 5.309486 4.346146 5.719387 5.357191 4.198441 3.839455 1.790318 0.000000 3.857589 6.592002 4.811871 2.388753 2.077236 6.733903 5.733318 4.637580 2.161147 1.106755 5.479748 2.540389 4.042184 6.376521 5.304379 4.078221 2.540932 2.473378 0.000000 3.046262 5.254877 3.826574 3.746744 2.109526 6.129752 4.910245 4.165234 2.176633 1.105534 4.380529 3.287160 4.496326 5.396947 5.041401 3.897973 3.101732 2.531945 1.798149 0.000000 3.278293 4.058777 1.919180 3.244197 1.029324 4.371837 3.548970 3.123110 2.991800 2.160289 2.869587 2.095201 2.590300 4.419212 4.130944 2.460135 3.336918 3.980682 2.995282 2.450148 0.000000 4.916414 3.148262 3.759597 7.641053 5.948999 1.022263 2.128275 3.381433 6.253700 6.667414 2.872105 6.577038 6.248970 2.365476 3.531698 3.789258 6.210746 7.149062 7.657441 6.923253 5.175841 0.000000 4.556828 3.665185 3.116454 6.161910 4.757373 1.023627 2.124317 2.767501 5.421627 5.681189 2.750840 5.133686 4.699313 2.995603 3.037062 2.670930 5.208868 6.437065 6.555255 6.136114 4.099416 1.717169 0.000000 5.896067 6.582270 4.390849 2.744691 3.214518 5.438564 5.490241 4.917025 5.144204 4.511700 5.297478 2.158258 1.103794 6.577835 5.442508 3.825704 4.718899 6.141806 4.651890 5.307503 3.395025 6.273629 4.606090 0.000000 5.217915 5.091710 2.850564 3.366145 2.560414 4.686111 4.552751 4.360010 4.849070 4.027360 3.935236 2.207521 1.103411 5.616258 5.166670 3.414510 4.784601 5.895930 4.486613 4.513104 2.234561 5.412908 3.963475 1.803285 0.000000 6.408820 6.756561 4.466641 2.787914 3.162404 6.425492 6.241569 5.812687 5.549775 4.461118 5.622192 2.156315 1.104181 7.292219 6.561674 4.784853 5.428074 6.466133 4.491983 4.996099 3.334157 7.186981 5.670609 1.775330 1.796693 0.000000 4.727268 0.996492 2.395981 7.377841 5.135118 3.982214 3.297584 4.458574 5.949757 5.692774 1.971429 6.171268 6.041956 3.433315 5.366076 4.724287 6.526323 6.706028 6.740454 5.323005 4.143086 3.938443 4.304595 6.710155 5.068270 6.634579 0.000000 C7H14N2O3S 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 0 192.15149999999994 AuxInfo=1/0/N:13,10,9,8,12,7,11,6,5,4,2,3,1/CRV:5.3,7.3,10.1,12.1/rA:27SOO1O1NNCCCCC3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;s1s7;s1;s5s9;s2s3s7;s4s5;s12;s7;s8;s8;s9;s9;s10;s10;s5;s6;s6;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8646951 0.4396202 0.3588056 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= 6105 NPrTT= 30204 LenC2= 5650 LenP2D= 18507. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 4.50D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1007.22052564992 -1006.59360983397 0.626915815951 -1007.11988113623 -0.526271302262 -1004.80930698027 2.310574155967 -1007.47000276900 -2.660695788730 -1007.47811759820 -0.008114829206 -1007.57026523129 -0.092147633090 -1007.57177507749 -0.001509846197 -1007.57298284177 -0.001207764284 -1007.57303936475 -0.000056522971 -1007.57304480737 -0.000005442623 -1007.57322742898 -0.000182621613 -1007.57322720839 0.000000220592 -1007.57322770115 -0.000000492762 -1007.57322808584 -0.000000384684 -1007.57322814773 -0.000000061895 -1007.57322815071 -0.000000002985 -1007.57322815101 -0.000000000292 -1007.57322815109 -0.000000000083 -1007.57322815108 0.000000000013 -1007.57322815 20 1.003665802495e+03 -4.273189022522e+03 1.311398689478e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502779. IVT= 103540 IEndB= 103540 NGot= 939524096 MDV= 843349966 LenX= 843349966 LenY= 843321969 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= 13861 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407248. 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= 13861 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= 7.27D-15 1.19D-09 XBig12= 2.01D+02 5.66D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.27D-15 1.19D-09 XBig12= 8.86D+01 2.20D+00. 81 vectors produced by pass 2 Test12= 7.27D-15 1.19D-09 XBig12= 2.53D-01 5.42D-02. 81 vectors produced by pass 3 Test12= 7.27D-15 1.19D-09 XBig12= 1.65D-04 1.25D-03. 50 vectors produced by pass 4 Test12= 7.27D-15 1.19D-09 XBig12= 1.22D-08 8.73D-06. 5 vectors produced by pass 5 Test12= 7.27D-15 1.19D-09 XBig12= 8.46D-13 1.01D-07. 1 vectors produced by pass 6 Test12= 7.27D-15 1.19D-09 XBig12= 2.07D-16 1.33D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 380 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.580 4.190 113.969 0.545 -7.849 100.513 253.663 1.697 177.506 9.715 -20.727 175.979 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1207.300S 2017-10-22T10:50:15.000+02:00 -88.07995 -18.83450 -18.79149 -18.71416 -14.01047 -14.00781 -10.05929 -9.98665 -9.97498 -9.93509 -9.93091 -9.92922 -9.89032 -7.68067 -5.70416 -5.69929 -5.68957 -1.04077 -0.95894 -0.92681 -0.84237 -0.82827 -0.73702 -0.70055 -0.66539 -0.64231 -0.60308 -0.55847 -0.53601 -0.51419 -0.49663 -0.46276 -0.45553 -0.44218 -0.43918 -0.41163 -0.40168 -0.39493 -0.38451 -0.37682 -0.37083 -0.36182 -0.35187 -0.34509 -0.33271 -0.32555 -0.31442 -0.29993 -0.29707 -0.27127 -0.26666 -0.21267 -0.20762 -0.19313 -0.18585 -0.07863 -0.00771 -0.00270 0.00721 0.02034 0.06207 0.08023 0.09379 0.10381 0.10711 0.11858 0.12450 0.13125 0.13607 0.14240 0.15845 0.16305 0.16805 0.17360 0.17842 0.18109 0.18947 0.19760 0.20554 0.22914 0.24240 0.25608 0.26444 0.26940 0.27330 0.28677 0.29768 0.30027 0.31618 0.32976 0.34094 0.35223 0.36296 0.37496 0.38410 0.39737 0.40808 0.40961 0.42899 0.44475 0.45833 0.46805 0.48908 0.49669 0.51626 0.54394 0.54822 0.58141 0.60123 0.60768 0.62625 0.64113 0.64799 0.66530 0.67142 0.73984 0.75737 0.76444 0.79175 0.80382 0.80893 0.83750 0.87072 0.89372 0.90849 0.93149 0.94678 0.95023 0.96052 0.97709 0.99694 1.00881 1.03778 1.05688 1.06572 1.10140 1.11833 1.13191 1.15302 1.18724 1.21341 1.25463 1.26786 1.34877 1.37400 1.44370 1.60855 1.67623 1.70433 5.14960 5.17891 5.25927 7.41725 22.35401 22.40469 22.50449 22.53094 22.61015 22.62098 22.62896 31.44186 31.50264 41.42709 41.51949 41.56273 191.65467 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 S O O O N N C C C C C C C H H H H H H H H H H H H H H 0.141601 -0.403588 -0.285546 -0.286872 -0.391487 -0.564453 -0.159292 -0.675397 -0.645354 -0.327578 0.234853 0.232502 -0.778458 0.267980 0.295823 0.263286 0.275857 0.259401 0.255264 0.228194 0.377749 0.297625 0.284804 0.241772 0.230505 0.250085 0.380723 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O O N N C C C C C C C 0.141601 -0.022865 -0.285546 -0.286872 -0.013737 0.017976 0.108688 -0.116288 -0.110095 0.155880 0.234853 0.232502 -0.056096 0.00000 -1.96520940e+00 -7.98308648e-01 -3.56492178e-01 1.42579661e+02 4.19041765e+00 1.13968905e+02 5.45423749e-01 -7.84921548e+00 1.00512715e+02 -10.7988 -0.0015 0.0011 0.0012 1.1770 6.5610 24.1269 38.8037 58.0416 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 24.0669 38.7334 57.9907 69.5693 82.5281 94.4615 106.5565 137.3248 152.9300 212.4792 227.1941 250.8592 259.9652 296.8629 312.6220 351.4248 406.7707 465.9437 468.9645 532.0634 573.7845 580.1429 597.1381 623.1145 625.5873 687.2826 721.4532 762.3522 786.3796 792.0636 892.4206 929.0768 963.4752 994.9146 997.7370 1026.7251 1043.9486 1059.0090 1103.5189 1109.5095 1118.9247 1182.1347 1202.5818 1240.1863 1247.2780 1268.0102 1281.2414 1303.6239 1353.3144 1363.3310 1364.4893 1384.2935 1428.9280 1437.7216 1446.0170 1456.9007 1468.4825 1522.7826 1620.8149 1630.6758 1636.2892 2994.6257 2996.7971 3026.7870 3037.0303 3059.4258 3060.7645 3092.6554 3102.3011 3104.2414 3119.9567 3412.6337 3480.9404 3500.6201 3618.0644 5.1932 4.7942 5.0330 5.1284 2.9417 2.9843 1.6328 6.4246 3.1261 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