Gaussian 09 GINC-KIMIK2027 CBGUSER 000035742 EM64L-G09RevD.01 4-May-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 231.57159999999988 0 1 AuxInfo=1/0/N:12,13,14,15,7,8,10,16,9,11,1,6,5,3,4,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:25ClOO1O1NNCCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2;;s5;s2;s3s6s7;s8;s4s5s6;s10;s10;s12;s13;s1s14s15;s7;s7;s8;s8;s6;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18133.inp" -scrdir="/scratch/" chk=000035742.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035742 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 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 2 2 3 4 5 5 6 6 6 7 7 7 8 8 8 10 10 12 12 13 13 14 14 15 15 16 5 8 9 11 7 11 9 11 21 9 17 18 10 19 20 12 13 14 22 15 23 16 24 16 25 1.7209 1.4124 1.4223 1.2233 1.2223 1.4385 1.3711 1.3794 1.3817 1.0135 1.5206 1.091 1.0907 1.4915 1.0978 1.0975 1.3948 1.395 1.395 1.0868 1.3949 1.0869 1.3948 1.087 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 2 2 7 9 9 11 5 5 5 9 9 17 2 2 2 10 10 19 3 3 6 8 8 12 4 4 5 10 10 14 10 10 15 12 12 16 13 13 16 1 1 14 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 7 11 11 11 21 21 9 17 18 17 18 18 10 19 20 19 20 20 6 7 7 12 13 13 5 6 6 14 22 22 15 23 23 16 24 24 16 25 25 14 15 15 108.1302 122.1783 122.1817 115.64 111.0885 124.4408 124.4372 98.5315 110.1612 110.8275 111.7732 111.5134 113.1279 109.394 110.172 110.2683 109.9363 109.83 107.2161 126.6587 124.2497 109.0799 120.0058 119.9945 119.9997 127.8656 126.7501 105.3676 119.9942 120.6932 119.3125 120.0025 120.6911 119.3063 120.0071 119.192 120.8009 119.9959 119.1974 120.8068 120.001 119.9983 120.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D55 D56 D57 D58 D59 8 8 5 5 5 2 2 2 11 11 11 2 2 7 7 11 11 21 21 9 9 21 21 5 5 17 17 18 18 2 2 19 19 20 20 8 8 13 13 8 8 12 12 10 10 22 22 10 10 23 23 12 12 24 24 13 13 25 25 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 5 5 8 8 8 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 150 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 25 25 25 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= 7021 NPrTT= 35873 LenC2= 6024 LenP2D= 20046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 7.45D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00410 0.00588 0.00949 0.01350 0.01612 0.01764 0.01864 0.02100 0.02153 0.02156 0.02157 0.02158 0.02164 0.02181 0.02296 0.02574 0.03879 0.05371 0.05661 0.06959 0.07719 0.08482 0.09848 0.10810 0.12121 0.13987 0.14684 0.15819 0.15970 0.15999 0.16274 0.16605 0.20339 0.21207 0.22084 0.22957 0.23351 0.23423 0.23688 0.24989 0.25098 0.25844 0.26903 0.28376 0.29759 0.33871 0.34161 0.34424 0.34742 0.35081 0.35166 0.35170 0.35176 0.35562 0.37069 0.42109 0.42282 0.42737 0.43248 0.45282 0.45629 0.46172 0.46391 0.46615 0.47827 0.48424 0.92950 0.94920 RFO step: Lambda=-4.83904639D-09. 1 2 0.00011764 0.00000002 0.00000007 0.00000007 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 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 D55 D56 D57 D58 D59 3.44795 2.72726 2.87051 2.36165 2.36276 2.78656 2.66598 2.65227 2.70266 1.92977 2.91987 2.09101 2.08323 2.84905 2.08502 2.08920 2.68386 2.67476 2.66475 2.07150 2.67194 2.07193 2.66522 2.06668 2.65923 2.06645 1.93257 2.05590 2.04165 1.95721 1.98314 2.16899 2.13104 1.79063 1.94425 1.96835 1.92411 1.93117 1.90338 1.86598 1.86582 1.88881 1.95975 1.96102 1.91787 2.21736 2.22585 1.83997 2.08703 2.11223 2.08392 2.23857 2.21770 1.82651 2.10292 2.08293 2.09723 2.10843 2.09516 2.07959 2.07275 2.10918 2.10125 2.06739 2.11212 2.10367 2.07620 2.07607 2.13091 2.16674 -1.70308 2.55413 0.45202 -1.61297 2.66450 0.60629 -1.54072 0.21784 -1.84037 2.29581 0.49986 -2.67106 2.95264 -0.21828 -3.13253 0.00357 0.00528 3.14138 -3.04151 0.12894 0.10377 -3.00897 3.00836 -0.12770 -1.20242 1.94471 0.90453 -2.23153 -1.11740 2.02855 0.92359 -2.21364 3.09611 -0.04113 -3.13255 0.02457 0.00476 -3.12131 3.12653 -0.01624 -0.01071 3.12970 0.00385 -3.13960 3.12980 -0.01365 0.00781 -3.13822 -3.13262 0.00454 3.13747 -0.00687 -0.00228 3.13657 3.13994 0.00108 0.00276 -3.13610 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00004 0.00000 0.00002 0.00001 -0.00003 -0.00003 -0.00003 0.00001 0.00002 0.00002 0.00001 0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00007 -0.00008 -0.00008 -0.00009 -0.00009 -0.00010 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00011 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00004 0.00000 0.00002 0.00001 0.00000 0.00003 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00003 0.00009 0.00007 0.00002 -0.00003 0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00003 0.00005 -0.00002 -0.00003 0.00005 0.00002 -0.00001 -0.00001 -0.00003 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00002 0.00000 -0.00027 -0.00002 0.00007 0.00006 0.00006 0.00022 0.00026 0.00027 -0.00003 0.00000 0.00002 -0.00017 -0.00014 0.00009 0.00012 0.00016 0.00016 -0.00010 -0.00011 -0.00015 -0.00018 0.00011 0.00008 -0.00007 -0.00007 -0.00008 -0.00007 -0.00009 -0.00009 0.00018 0.00020 0.00022 0.00024 0.00017 0.00019 0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00013 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00004 0.00000 0.00002 0.00002 0.00000 0.00003 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00003 0.00008 0.00005 0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00004 0.00005 -0.00002 -0.00004 0.00006 0.00004 -0.00002 0.00000 -0.00003 -0.00004 0.00002 0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00002 0.00001 -0.00027 -0.00007 0.00007 0.00008 0.00007 0.00019 0.00023 0.00025 -0.00002 0.00002 0.00004 -0.00016 -0.00011 0.00006 0.00011 0.00015 0.00017 -0.00010 -0.00008 -0.00013 -0.00018 0.00012 0.00007 -0.00007 -0.00008 -0.00007 -0.00009 -0.00009 -0.00011 0.00010 0.00012 0.00014 0.00015 0.00008 0.00009 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00004 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 3.44799 2.72725 2.87037 2.36165 2.36276 2.78656 2.66597 2.65228 2.70270 1.92977 2.91989 2.09102 2.08323 2.84908 2.08503 2.08921 2.68385 2.67478 2.66477 2.07150 2.67192 2.07193 2.66520 2.06669 2.65924 2.06645 1.93260 2.05599 2.04170 1.95722 1.98312 2.16899 2.13107 1.79062 1.94426 1.96835 1.92408 1.93122 1.90335 1.86594 1.86588 1.88885 1.95973 1.96102 1.91784 2.21732 2.22587 1.83999 2.08701 2.11225 2.08392 2.23856 2.21768 1.82653 2.10292 2.08294 2.09722 2.10842 2.09515 2.07961 2.07274 2.10918 2.10127 2.06739 2.11214 2.10364 2.07622 2.07604 2.13092 2.16647 -1.70314 2.55419 0.45210 -1.61290 2.66469 0.60652 -1.54047 0.21782 -1.84035 2.29585 0.49971 -2.67116 2.95270 -0.21817 -3.13238 0.00373 0.00518 3.14130 -3.04164 0.12876 0.10389 -3.00890 3.00829 -0.12779 -1.20249 1.94462 0.90444 -2.23163 -1.11729 2.02867 0.92373 -2.21349 3.09618 -0.04104 -3.13255 0.02456 0.00475 -3.12134 3.12655 -0.01624 -0.01068 3.12972 0.00383 -3.13960 3.12979 -0.01364 0.00778 -3.13823 -3.13263 0.00454 3.13747 -0.00684 -0.00229 3.13658 3.13995 0.00108 0.00276 -3.13612 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.000689 0.000118 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.977608e-09 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 2 2 3 4 5 5 6 6 6 7 7 7 8 8 8 10 10 12 12 13 13 14 14 15 15 16 5 8 9 11 7 11 9 11 21 9 17 18 10 19 20 12 13 14 22 15 23 16 24 16 25 1.8246 1.4432 1.519 1.2497 1.2503 1.4746 1.4108 1.4035 1.4302 1.0212 1.5451 1.1065 1.1024 1.5077 1.1033 1.1056 1.4202 1.4154 1.4101 1.0962 1.4139 1.0964 1.4104 1.0936 1.4072 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 2 2 7 9 9 11 5 5 5 9 9 17 2 2 2 10 10 19 3 3 6 8 8 12 4 4 5 10 10 14 10 10 15 12 12 16 13 13 16 1 1 14 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 7 11 11 11 21 21 9 17 18 17 18 18 10 19 20 19 20 20 6 7 7 12 13 13 5 6 6 14 22 22 15 23 23 16 24 24 16 25 25 14 15 15 110.728 117.7945 116.9777 112.1398 113.6258 124.2742 122.0997 102.5954 111.3973 112.7783 110.2436 110.6477 109.0554 106.9127 106.9037 108.2209 112.2855 112.358 109.8861 127.0452 127.5316 105.4224 119.5779 121.0219 119.3997 128.2607 127.0647 104.6511 120.4882 119.3432 120.1626 120.8041 120.0439 119.152 118.7597 120.8472 120.393 118.4528 121.0156 120.5312 118.9577 118.9498 122.0924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D54 D55 D56 D57 D58 8 8 5 5 5 2 2 2 11 11 11 2 2 7 7 11 11 21 21 9 9 21 21 5 5 17 17 18 18 2 2 19 19 20 20 8 8 13 13 8 8 12 12 10 10 22 22 10 10 23 23 12 12 24 24 13 13 25 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 5 5 8 8 8 7 7 7 7 7 7 11 11 11 11 9 9 9 9 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 7 11 10 19 20 9 17 18 9 17 18 4 6 4 6 3 7 3 7 4 5 4 5 3 6 3 6 3 6 12 13 12 13 12 13 14 22 14 22 15 23 15 23 16 24 16 24 16 25 16 25 1 15 1 15 1 14 1 124.1449 -97.5792 146.3407 25.8986 -92.4162 152.6647 34.7379 -88.2766 12.4815 -105.4453 131.5402 28.6401 -153.0402 169.1739 -12.5064 -179.4807 0.2044 0.3028 179.9879 -174.2657 7.3878 5.9455 -172.401 172.3662 -7.3169 -68.8933 111.4236 51.826 -127.8571 -64.0222 116.2276 52.9178 -126.8324 177.3938 -2.3564 -179.4817 1.4075 0.2726 -178.8382 179.1368 -0.9306 -0.6138 179.3188 0.2206 -179.8858 179.3241 -0.7823 0.4473 -179.8068 -179.4859 0.26 179.7636 -0.3934 -0.1305 179.7124 179.9051 0.0621 0.1579 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 231.57159999999988 AuxInfo=1/0/N:12,13,14,15,7,8,10,16,9,11,1,6,5,3,4,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:25ClOO1O1NNCCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2;;s5;s2;s3s6s7;s8;s4s5s6;s10;s10;s12;s13;s1s14s15;s7;s7;s8;s8;s6;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.613178 0.000000 11.184767 4.772971 0.000000 8.644871 2.885848 4.589717 0.000000 7.995561 1.412361 3.433613 2.330517 0.000000 10.024841 3.545553 2.326801 2.329001 2.189279 0.000000 8.833633 2.495575 2.429463 3.553183 1.438472 2.363505 0.000000 6.002157 1.422300 5.317566 3.493567 2.295188 4.159465 3.190534 0.000000 10.118090 3.620506 1.223276 3.455025 2.242846 1.379390 1.520581 4.232003 0.000000 4.510703 2.378273 6.753182 4.583699 3.621196 5.589570 4.506579 1.491456 5.671673 0.000000 8.791047 2.436651 3.456930 1.222346 1.371058 1.381694 2.378198 3.139520 2.276690 4.458635 0.000000 4.000075 3.216408 7.729881 4.748590 4.446556 6.237538 5.565752 2.500103 6.580383 1.394791 4.975279 0.000000 3.999980 3.215692 7.323981 5.803770 4.446003 6.526445 5.008943 2.500104 6.351671 1.394959 5.509576 2.415990 0.000000 2.703193 4.440639 9.051696 6.063177 5.751977 7.610701 6.813739 3.781924 7.912772 2.415943 6.332787 1.394980 2.789632 0.000000 2.703259 4.440089 8.707590 6.920677 5.751506 7.849168 6.366989 3.781943 7.723572 2.416117 6.760577 2.789849 1.394899 2.415902 0.000000 1.720922 4.939968 9.485135 7.030926 6.303842 8.323022 7.155902 4.281236 8.413504 2.789781 7.111887 2.416068 2.415967 1.394755 1.394878 0.000000 9.013801 2.856565 2.836891 4.140715 2.083600 3.065302 1.091031 3.818049 2.175608 4.940727 3.051338 6.016596 5.272182 7.167569 6.555150 7.399916 0.000000 8.588819 2.795270 2.808346 4.260305 2.091544 3.107073 1.090711 3.034939 2.172149 4.303964 3.125516 5.504753 4.629046 6.707103 6.009239 6.920212 1.820667 0.000000 6.459046 2.074843 5.386155 3.033214 2.541573 3.927325 3.596064 1.097801 4.286318 2.132178 2.904082 2.637833 3.351061 4.006733 4.508370 4.768337 4.397743 3.514107 0.000000 6.456947 2.075764 4.956496 4.166485 2.543446 4.259369 2.939606 1.097455 4.028733 2.130576 3.542226 3.349233 2.636300 4.506266 4.004935 4.766290 3.635060 2.422690 1.767131 0.000000 10.860873 4.475793 2.686910 2.690346 3.167039 1.013513 3.341459 5.032308 2.123970 6.450701 2.126054 6.988235 7.456274 8.369292 8.763818 9.166674 3.990230 4.041611 4.654263 5.160549 0.000000 4.850617 3.313580 7.609062 4.119330 4.347928 5.866636 5.621687 2.718936 6.426989 2.161958 4.572738 1.086792 3.405505 2.147446 3.876582 3.396223 6.157335 5.691671 2.455438 3.693255 6.504182 0.000000 4.850662 3.312328 6.855055 6.069489 4.346855 6.402880 4.592916 2.718889 6.002219 2.162207 5.559342 3.405601 1.086938 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22.55688 22.58723 22.65370 22.68385 22.78371 31.40350 31.45178 41.49992 41.52250 41.53747 217.76164 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71614 -18.83350 -18.77329 -18.75610 -14.08759 -14.06680 -10.04974 -10.04197 -9.97498 -9.97210 -9.96506 -9.92952 -9.92605 -9.92560 -9.92465 -9.92359 -9.19729 -7.02261 -7.00923 -7.00851 -1.05589 -1.01103 -0.98970 -0.92644 -0.84318 -0.83583 -0.79042 -0.72010 -0.70546 -0.69701 -0.64276 -0.60395 -0.58622 -0.58049 -0.54813 -0.51118 -0.50067 -0.49782 -0.47608 -0.45803 -0.44550 -0.43351 -0.41094 -0.40813 -0.40261 -0.39647 -0.38941 -0.37997 -0.37735 -0.37097 -0.35287 -0.33066 -0.32837 -0.30843 -0.28031 -0.26814 -0.26802 -0.25228 -0.24628 -0.23556 -0.23041 -0.22642 -0.06908 -0.06250 -0.05683 0.00136 0.01309 0.01584 0.04195 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 Cl 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74381 1.22405 0.97434 1.00995 1.08833 0.92264 1.78348 1.80371 1.80178 0.22821 0.22681 0.22757 0.68580 0.94062 0.90931 0.52703 0.94972 0.94841 1.13254 0.85904 0.96631 0.93660 0.84769 1.40101 1.12203 0.14863 0.43848 0.30674 1.13248 0.85920 0.97703 0.83056 1.13080 1.23745 1.02845 0.26696 0.36728 0.35050 1.13246 0.85923 0.97379 0.83140 1.26264 1.06582 1.07729 0.40406 0.22716 0.37745 1.15913 0.83113 0.82842 0.63387 0.84177 0.97817 1.25788 0.09187 0.07682 0.41026 1.15909 0.83110 0.83401 0.68819 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0.4077 -1.7953 -1.5467 2.4045 -114.2037 -98.9869 -99.7367 -5.4179 -1.2085 -4.1126 -9.8946 5.3222 4.5724 -5.4179 -1.2085 -4.1126 -107.2646 -17.4112 -1.1948 -0.3528 71.7652 6.6823 -56.2662 0.9564 -3.7292 8.7277 -8387.8242 -757.8489 -179.4721 -426.3803 -79.9662 26.5022 -8.8359 -46.8085 4.0949 -1390.1997 -1307.5966 -152.8095 -60.1653 -12.2730 7.1101 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.57159999999988 AuxInfo=1/0/N:12,13,14,15,7,8,10,16,9,11,1,6,5,3,4,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:25ClOO1O1NNCCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2;;s5;s2;s3s6s7;s8;s4s5s6;s10;s10;s12;s13;s1s14s15;s7;s7;s8;s8;s6;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.745806 0.000000 11.450077 4.857555 0.000000 7.536465 2.909585 4.722898 0.000000 8.004274 1.443202 3.575870 2.395449 0.000000 9.607667 3.554239 2.375943 2.400890 2.248642 0.000000 9.234155 2.498383 2.510372 3.602117 1.474583 2.347490 0.000000 6.141398 1.519006 5.948275 3.480793 2.437624 4.548338 3.594553 0.000000 10.226007 3.673817 1.249731 3.569845 2.357011 1.403521 1.545129 4.767226 0.000000 4.633887 2.431635 7.204534 4.022566 3.638226 5.598232 4.865988 1.507650 5.987420 0.000000 8.211015 2.433186 3.574411 1.250320 1.410777 1.430185 2.394304 3.307401 2.371538 4.227520 0.000000 4.105848 3.015091 7.505784 3.568864 4.036525 5.584390 5.403302 2.530597 6.259589 1.420236 4.161901 0.000000 4.104810 3.509791 8.321183 5.432580 4.819653 6.902738 5.875267 2.544795 7.145698 1.415424 5.573567 2.448293 0.000000 2.794651 4.313807 8.824753 4.747757 5.405956 6.868502 6.737855 3.830906 7.585484 2.457176 5.463271 1.410123 2.830571 0.000000 2.791938 4.681989 9.538492 6.283644 6.022984 7.989612 7.130775 3.845512 8.342459 2.460157 6.614432 2.836818 1.413928 2.465410 0.000000 1.824579 4.978603 9.735991 5.973747 6.239098 7.948438 7.475725 4.316853 8.507841 2.809311 6.541239 2.427215 2.423906 1.410374 1.407203 0.000000 9.172345 2.653005 2.924289 4.161867 2.142271 3.038116 1.106514 3.961576 2.189738 5.045711 3.048601 5.590513 5.925045 6.823850 7.109531 7.476170 0.000000 9.715935 3.035184 2.836666 4.408366 2.156017 3.151274 1.102397 3.783112 2.191796 5.192032 3.228336 5.944071 6.063318 7.302560 7.406535 7.919136 1.798929 0.000000 6.627814 2.121174 5.800144 3.054549 2.428601 4.219123 3.706585 1.103345 4.620968 2.179913 2.994185 2.819380 3.324179 4.165951 4.528671 4.835467 4.336572 3.859843 0.000000 6.649207 2.140057 6.172276 4.453158 2.947395 5.144858 3.751831 1.105559 5.093522 2.182508 4.075638 3.465119 2.664872 4.637847 4.075777 4.852982 4.075552 3.642059 1.808168 0.000000 10.187318 4.479008 2.735822 2.731352 3.221712 1.021189 3.339804 5.410584 2.151044 6.376943 2.154170 6.198587 7.727648 7.420034 8.750994 8.591184 3.983005 4.091814 4.977688 6.070436 0.000000 4.972519 2.890740 6.861888 2.583870 3.576016 4.772726 4.999754 2.725044 5.621174 2.178194 3.368510 1.096188 3.438641 2.177941 3.932906 3.425980 5.285939 5.652380 2.716628 3.804338 5.281748 0.000000 4.962518 3.768180 8.381119 6.046674 5.024209 7.223694 5.885066 2.762773 7.272849 2.181631 5.990128 3.444447 1.096419 3.926953 2.170639 3.416613 5.913899 5.889569 3.600411 2.419359 8.116795 4.346873 0.000000 2.921026 5.040800 9.257538 4.926101 5.996012 7.173315 7.350497 4.712273 8.031604 3.452776 5.814301 2.183117 3.924145 1.093643 3.451320 2.178518 7.443088 8.010119 4.917085 5.606648 7.598629 2.521724 5.020497 0.000000 2.920227 5.588017 10.428900 7.356891 6.953865 8.988558 7.974849 4.730991 9.258722 3.455009 7.635133 3.930281 2.188231 3.452656 1.093519 2.177028 7.898023 8.173911 5.451322 4.772046 9.780418 5.026376 2.511569 4.348286 0.000000 1.6605896 0.1600146 0.1500457 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= 174 174 174 174 175 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 7021 NPrTT= 35873 LenC2= 6020 LenP2D= 19924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 8.12D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 179 179 179 179 179 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1180.30394917304 -1180.02159521737 0.282353955672 -1180.53711075805 -0.515515540686 -1180.64554910927 -0.108438351212 -1180.65618441359 -0.010635304324 -1180.66277390240 -0.006589488807 -1180.66326132535 -0.000487422956 -1180.66330603025 -0.000044704893 -1180.66331981048 -0.000013780236 -1180.66328257118 0.000037239304 -1180.66328186516 0.000000706013 -1180.66328292015 -0.000001054990 -1180.66328292043 -0.000000000276 -1180.66328298402 -0.000000063595 -1180.66328298583 -0.000000001807 -1180.66328298593 -0.000000000101 -1180.66328298600 -0.000000000064 -1180.66328298595 0.000000000051 -1180.66328299 18 1.177421947696e+03 -5.003649744872e+03 1.532307093289e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 939524096 MDV= 788167341 LenX= 788167341 LenY= 788132304 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.60390799e-01 -7.06331310e-01 -6.08527743e-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 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.044475159 0.000451536 0.007052982 -0.012806023 0.003965749 0.039642649 -0.039775773 -0.023481517 -0.009095133 0.015790187 0.046057692 -0.002324491 0.016760583 -0.003958652 0.006630309 -0.020777805 -0.008879300 -0.004658853 0.008052615 0.012861326 -0.002040580 0.017502442 -0.001040102 -0.038512359 -0.000907678 -0.008297279 0.003028660 -0.014395867 -0.000768966 -0.000691597 0.014731370 0.002609310 0.006190561 0.001749285 0.007251111 -0.000463001 0.002122098 -0.006077530 0.001148609 0.003975174 0.014296075 -0.000662896 0.004124220 -0.014541968 0.002448079 -0.028952989 -0.000420126 -0.004527744 -0.003399569 -0.010146794 0.004799130 -0.001558872 -0.011538408 -0.002833435 -0.002958257 0.006317369 -0.002699458 -0.002884445 -0.008201493 -0.002921618 -0.002861783 0.003856619 -0.000147788 -0.003738545 0.004407405 -0.000653975 -0.003437874 -0.004835797 -0.000042123 0.004520736 0.003539062 0.000317268 0.004651612 -0.003425321 0.001016804 0.046057692 0.013570610 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1180.68960820909 -1180.68963787763 -0.000029668532 -1180.68963786907 0.000000008556 -1180.68963801848 -0.000000149412 -1180.68963807076 -0.000000052277 -1180.68963807883 -0.000000008069 -1180.68963807940 -0.000000000572 -1180.68963807948 -0.000000000078 -1180.68963807951 -0.000000000033 -1180.68963808 9 1.176139351404e+03 -4.973456913720e+03 1.518273158323e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 939524096 MDV= 788167341 LenX= 788167341 LenY= 788132304 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= 17391 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 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 V V V V V V V V V V V V V -100.706418 -18.830989 -18.780758 -18.774132 -14.097053 -14.073891 -10.060809 -10.048879 -9.978098 -9.975295 -9.970080 -9.932938 -9.929224 -9.928572 -9.926194 -9.921228 -9.185442 -7.011168 -6.997542 -6.997107 -1.030475 -0.992492 -0.977551 -0.911403 -0.823999 -0.813893 -0.770364 -0.708948 -0.697238 -0.691618 -0.632786 -0.597395 -0.578657 -0.571602 -0.539424 -0.503041 -0.489679 -0.477379 -0.462773 -0.445906 -0.435345 -0.424736 -0.404941 -0.401294 -0.396376 -0.393347 -0.387753 -0.386267 -0.371199 -0.357800 -0.345760 -0.330476 -0.323648 -0.295143 -0.273164 -0.272160 -0.271301 -0.257216 -0.245995 -0.240274 -0.230617 -0.225796 -0.080485 -0.067670 -0.056330 -0.032939 -0.018186 0.006180 0.037944 0.055938 0.067953 0.081831 0.086332 0.097303 0.105742 0.109930 0.132499 0.139133 0.140125 0.151001 0.157635 0.161252 0.175168 0.187574 0.199649 0.200894 0.209874 0.231468 0.246587 0.249140 0.259892 0.273899 0.282640 0.293327 0.300910 0.307468 0.308590 0.318549 0.323055 0.325308 0.334926 0.345987 0.347064 0.363016 0.366687 0.374209 0.387744 0.392347 0.394566 0.408890 0.416940 0.429732 0.436009 0.445954 0.469234 0.471042 0.495137 0.507531 0.511319 0.536267 0.556299 0.577624 0.598890 0.614583 0.617894 0.625876 0.672951 0.675836 0.683022 0.694493 0.710778 0.715666 0.736492 0.747355 0.773048 0.784621 0.786736 0.797231 0.805838 0.841570 0.847715 0.872461 0.886095 0.895225 0.917658 0.927755 0.944068 0.968113 0.999513 1.006578 1.047522 1.059678 1.079530 1.105023 1.138304 1.169437 1.188155 1.260207 1.271094 1.347585 1.361446 1.431771 1.442723 1.636469 1.648637 1.694985 5.871311 5.902828 5.906468 8.796975 22.267754 22.313123 22.388126 22.493353 22.538283 22.554161 22.575884 22.634062 22.679977 22.764273 31.394748 31.447362 41.472310 41.508275 41.520350 217.697605 137.016895 29.118170 29.117253 29.117412 22.047087 22.043697 15.958595 15.958143 15.955887 15.956764 15.957455 15.955073 15.954982 15.954950 15.954761 15.954442 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2.328722 2.377752 3.188982 2.597020 2.533616 2.364596 2.670447 2.640214 2.748559 2.776096 2.834498 2.749351 2.679980 2.819757 2.826940 2.864137 2.658988 2.769375 2.937985 2.863247 2.913193 3.013243 3.007510 2.773990 3.072339 2.984441 2.842004 2.819235 2.903576 3.070441 2.693995 3.013713 3.243994 2.811843 3.191226 3.885336 3.067473 5.017105 5.064023 5.237953 16.519260 16.515349 16.580397 34.855983 57.407746 57.400232 57.405614 57.409071 57.387629 57.406996 57.401176 57.387249 57.396194 57.382559 80.072248 80.076952 105.845130 105.845015 105.844321 561.911241 1.176139351404D+03 PT5556.700S Thu May 4 11:08:40 2017 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 Cl O O O N N C C C C C C C C C C H H H H H H H H H 0.004433 -0.159072 -0.180703 -0.211292 -0.109320 -0.372474 -0.443740 -0.456143 0.173357 0.493312 0.226248 -0.376370 -0.382557 -0.197798 -0.199481 -0.162617 0.286757 0.260283 0.231787 0.199972 0.361345 0.257916 0.241405 0.258355 0.256397 0.00000 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 Cl 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97457 1.01045 1.08800 0.92837 1.78507 1.80159 1.80087 0.22868 0.22740 0.22796 0.69834 0.90857 0.89395 0.62582 0.93803 0.94922 1.13265 0.85900 0.96917 0.95736 0.87404 1.35402 1.09414 0.17740 0.45303 0.35631 1.13255 0.85913 0.98091 0.84666 1.05257 1.30053 1.01657 0.21781 0.43067 0.35682 1.13253 0.85917 0.97646 0.84911 1.18530 1.13436 1.05966 0.34803 0.30329 0.38259 1.15940 0.83086 0.84601 0.69828 0.82868 0.94779 1.21666 0.05708 0.08582 0.41466 1.15919 0.83108 0.83237 0.71849 0.97454 0.99772 1.14382 0.12686 0.16550 0.46665 1.17427 0.81422 0.74019 0.65230 0.79228 0.91009 0.96169 0.04503 0.13240 0.22992 1.17445 0.81400 0.74859 0.69861 0.83424 0.97411 0.77519 0.06841 0.23422 0.10252 1.17457 0.81422 0.79516 0.21854 0.88836 0.85259 0.73478 0.05867 0.11535 0.15385 1.17437 0.81404 0.75639 0.38109 0.88968 0.90921 0.79847 -0.14881 -0.23360 0.17852 1.17448 0.81442 0.79756 0.11541 0.84352 0.86822 0.78566 0.08759 0.08664 0.15289 1.17441 0.81400 0.75614 0.57486 0.93086 0.91907 0.75518 0.12070 0.09596 0.19603 1.17441 0.81405 0.75458 0.55224 0.90679 0.92765 0.77137 0.07619 0.19893 0.24679 1.17438 0.81409 0.75438 0.51924 0.89846 0.93212 0.78626 -0.03978 0.14925 0.22444 1.17438 0.81411 0.75384 0.51536 0.93004 0.90253 0.78521 0.11492 0.01243 0.20064 1.17453 0.81399 0.75415 0.63804 0.77507 0.93271 0.81740 -0.02904 -0.00259 0.22118 0.50226 0.21846 0.50731 0.22363 0.51097 0.25071 0.51588 0.26639 0.48030 0.16129 0.50778 0.20019 0.51489 0.24756 0.51093 0.23032 0.51138 0.23124 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 Cl O O O N N C C C C C C C C C C H H H H H H H H H -0.054729 -0.227122 -0.194235 -0.230481 -0.085239 -0.416215 -0.452404 -0.424319 0.193920 0.480654 0.273619 -0.337197 -0.423001 -0.212842 -0.203459 -0.095455 0.279277 0.269064 0.238321 0.217734 0.358408 0.292024 0.237546 0.258750 0.257381 0.00000 -2.46984514e-01 -8.42819899e-01 -6.46612921e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6278 -2.1422 -1.6435 2.7721 -122.1497 -91.9161 -99.4365 -8.1448 0.4566 3.4652 -17.6489 12.5846 5.0643 -8.1448 0.4566 3.4652 -57.9256 -40.8688 -13.5732 -45.0690 6.6692 -31.1317 -54.3373 -11.6686 -5.7369 2.2576 -8996.0033 -712.4994 -241.5494 -482.0418 53.8990 -128.2382 -30.8311 -45.1884 -57.8370 -1227.9183 -1338.3194 -162.7075 8.7554 -17.8698 -31.0013 0 -1180.6896381 8.476E-9 8.332E-6 -13.121551,9.3563699,3.7651811,-6.0554463,0.3394498,2.5762677 C01 [X(C10H9Cl1N2O3)] -0.2469845 -0.8428199 -0.6466129 @ 0.000005829 -0.000004547 0.000002822 0.000011426 0.000001219 -0.000024756 0.000000053 0.000007844 -0.000004895 -0.000001830 -0.000000014 0.000001724 0.000015550 0.000006822 0.000008309 -0.000018892 0.000020115 0.000013623 -0.000006434 -0.000001047 -0.000014667 -0.000018054 0.000002188 0.000019150 0.000002379 -0.000003051 0.000001667 0.000005711 -0.000003781 0.000005817 0.000012496 -0.000017443 -0.000012578 -0.000009441 -0.000004546 -0.000001982 0.000013826 -0.000001948 0.000001231 0.000016793 -0.000004032 0.000002491 -0.000013526 -0.000010878 -0.000001880 -0.000011128 0.000009826 0.000003538 -0.000003504 0.000001588 0.000004140 0.000004184 -0.000000254 0.000002364 0.000000205 -0.000000614 -0.000005160 -0.000003093 -0.000000681 0.000000034 -0.000002420 0.000002503 -0.000006297 0.000000401 0.000002286 0.000000365 -0.000002874 -0.000000542 0.000000502 -0.000000212 -0.000000658 0.000001028 0.000002555 -0.000000354 0.000003407 231.57159999999988 AuxInfo=1/0/N:12,13,14,15,7,8,10,16,9,11,1,6,5,3,4,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:25ClOO1O1NNCCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2;;s5;s2;s3s6s7;s8;s4s5s6;s10;s10;s12;s13;s1s14s15;s7;s7;s8;s8;s6;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000035742 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H9ClN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 231.57159999999988 0 1 AuxInfo=1/0/N:12,13,14,15,7,8,10,16,9,11,1,6,5,3,4,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:25ClOO1O1NNCCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2;;s5;s2;s3s6s7;s8;s4s5s6;s10;s10;s12;s13;s1s14s15;s7;s7;s8;s8;s6;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10502.inp" -scrdir="/scratch/" chk=000035742-Freq.chk nprocshared=8 mem=31GB #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 000035742 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 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000137 0.000036 0.018734 0.007846 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.476477e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1098.3548171314 186 432 186 62 62 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 25 25 25 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 0 231.57159999999988 AuxInfo=1/0/N:12,13,14,15,7,8,10,16,9,11,1,6,5,3,4,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:25ClOO1O1NNCCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2;;s5;s2;s3s6s7;s8;s4s5s6;s10;s10;s12;s13;s1s14s15;s7;s7;s8;s8;s6;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.745806 0.000000 11.450076 4.857555 0.000000 7.536465 2.909585 4.722898 0.000000 8.004274 1.443202 3.575869 2.395450 0.000000 9.607667 3.554239 2.375943 2.400889 2.248643 0.000000 9.234154 2.498383 2.510372 3.602117 1.474583 2.347491 0.000000 6.141398 1.519005 5.948274 3.480793 2.437624 4.548337 3.594553 0.000000 10.226006 3.673817 1.249731 3.569844 2.357011 1.403521 1.545129 4.767226 0.000000 4.633887 2.431634 7.204533 4.022566 3.638226 5.598232 4.865987 1.507650 5.987419 0.000000 8.211015 2.433185 3.574411 1.250320 1.410777 1.430186 2.394304 3.307400 2.371538 4.227520 0.000000 4.105848 3.015091 7.505784 3.568865 4.036525 5.584390 5.403302 2.530597 6.259589 1.420236 4.161901 0.000000 4.104810 3.509791 8.321182 5.432581 4.819654 6.902739 5.875267 2.544795 7.145698 1.415424 5.573567 2.448293 0.000000 2.794651 4.313807 8.824752 4.747757 5.405956 6.868502 6.737854 3.830906 7.585483 2.457175 5.463271 1.410123 2.830571 0.000000 2.791938 4.681989 9.538491 6.283644 6.022984 7.989611 7.130774 3.845512 8.342459 2.460157 6.614431 2.836817 1.413928 2.465409 0.000000 1.824579 4.978602 9.735991 5.973747 6.239098 7.948438 7.475725 4.316853 8.507840 2.809311 6.541238 2.427215 2.423905 1.410374 1.407203 0.000000 9.172345 2.653005 2.924288 4.161867 2.142271 3.038116 1.106514 3.961576 2.189738 5.045711 3.048600 5.590513 5.925045 6.823850 7.109531 7.476170 0.000000 9.715934 3.035184 2.836665 4.408366 2.156016 3.151274 1.102397 3.783111 2.191796 5.192031 3.228336 5.944071 6.063318 7.302559 7.406534 7.919135 1.798930 0.000000 6.627814 2.121175 5.800144 3.054549 2.428601 4.219123 3.706586 1.103345 4.620968 2.179913 2.994185 2.819380 3.324179 4.165951 4.528671 4.835467 4.336572 3.859843 0.000000 6.649207 2.140057 6.172276 4.453158 2.947395 5.144858 3.751831 1.105559 5.093521 2.182508 4.075638 3.465119 2.664872 4.637846 4.075777 4.852981 4.075553 3.642059 1.808168 0.000000 10.187318 4.479008 2.735822 2.731351 3.221713 1.021189 3.339804 5.410584 2.151044 6.376943 2.154170 6.198588 7.727649 7.420035 8.750994 8.591185 3.983005 4.091814 4.977688 6.070437 0.000000 4.972519 2.890740 6.861888 2.583870 3.576017 4.772726 4.999754 2.725044 5.621174 2.178195 3.368510 1.096189 3.438642 2.177941 3.932906 3.425979 5.285939 5.652380 2.716628 3.804338 5.281748 0.000000 4.962517 3.768180 8.381119 6.046674 5.024209 7.223694 5.885066 2.762774 7.272849 2.181631 5.990127 3.444447 1.096419 3.926953 2.170639 3.416613 5.913900 5.889569 3.600411 2.419359 8.116795 4.346874 0.000000 2.921026 5.040800 9.257538 4.926101 5.996013 7.173316 7.350497 4.712274 8.031604 3.452776 5.814301 2.183117 3.924145 1.093643 3.451319 2.178519 7.443089 8.010119 4.917085 5.606648 7.598630 2.521724 5.020497 0.000000 2.920227 5.588017 10.428899 7.356891 6.953865 8.988558 7.974848 4.730991 9.258722 3.455009 7.635133 3.930280 2.188231 3.452656 1.093519 2.177027 7.898023 8.173911 5.451322 4.772046 9.780418 5.026376 2.511569 4.348285 0.000000 C10H9ClN2O3 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 0 231.57159999999988 AuxInfo=1/0/N:12,13,14,15,7,8,10,16,9,11,1,6,5,3,4,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:25ClOO1O1NNCCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2;;s5;s2;s3s6s7;s8;s4s5s6;s10;s10;s12;s13;s1s14s15;s7;s7;s8;s8;s6;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.6605897 0.1600146 0.1500458 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= 7021 NPrTT= 35873 LenC2= 6020 LenP2D= 19924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 8.12D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 179 179 179 179 179 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1180.35149207316 -1179.97749546466 0.373996608499 -1180.45138803207 -0.473892567404 -1180.67879015533 -0.227402123268 -1180.68344414065 -0.004653985317 -1180.68889581479 -0.005451674139 -1180.68936477751 -0.000468962724 -1180.68947252357 -0.000107746052 -1180.68950301612 -0.000030492557 -1180.68950513464 -0.000002118514 -1180.68962708135 -0.000121946716 -1180.68962699959 0.000000081768 -1180.68962726072 -0.000000261136 -1180.68962733357 -0.000000072851 -1180.68962735585 -0.000000022278 -1180.68962735748 -0.000000001633 -1180.68962735753 -0.000000000046 -1180.68962735755 -0.000000000025 -1180.68962735757 -0.000000000012 -1180.68962736 19 1.176139498048e+03 -4.973457315906e+03 1.518273373368e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626940. IVT= 125296 IEndB= 125296 NGot= 4160749568 MDV= 4009392137 LenX= 4009392137 LenY= 4009357100 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= 17391 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 4160749128 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509286. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.86D-15 1.28D-09 XBig12= 3.79D+02 1.00D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.86D-15 1.28D-09 XBig12= 1.45D+02 2.27D+00. 75 vectors produced by pass 2 Test12= 9.86D-15 1.28D-09 XBig12= 6.20D-01 1.28D-01. 75 vectors produced by pass 3 Test12= 9.86D-15 1.28D-09 XBig12= 5.93D-04 3.70D-03. 64 vectors produced by pass 4 Test12= 9.86D-15 1.28D-09 XBig12= 1.45D-07 4.43D-05. 15 vectors produced by pass 5 Test12= 9.86D-15 1.28D-09 XBig12= 1.90D-11 5.05D-07. 3 vectors produced by pass 6 Test12= 9.86D-15 1.28D-09 XBig12= 4.38D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 6.43D-15 Solved reduced A of dimension 382 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.043 -9.672 133.805 -5.210 -1.229 69.748 373.499 -32.943 280.511 -11.482 -7.342 113.213 (Enter /mnt/data/applications/G09/g09/l716.exe) PT872.800S Fri May 5 11:11:23 2017 -100.70641 -18.83099 -18.78075 -18.77413 -14.09706 -14.07390 -10.06082 -10.04889 -9.97810 -9.97529 -9.97008 -9.93293 -9.92921 -9.92857 -9.92619 -9.92122 -9.18543 -7.01116 -6.99753 -6.99710 -1.03048 -0.99249 -0.97755 -0.91141 -0.82400 -0.81389 -0.77036 -0.70895 -0.69724 -0.69162 -0.63279 -0.59740 -0.57866 -0.57160 -0.53942 -0.50304 -0.48968 -0.47738 -0.46277 -0.44590 -0.43534 -0.42473 -0.40494 -0.40129 -0.39638 -0.39335 -0.38775 -0.38627 -0.37120 -0.35779 -0.34576 -0.33047 -0.32364 -0.29514 -0.27316 -0.27216 -0.27130 -0.25721 -0.24600 -0.24027 -0.23062 -0.22579 -0.08049 -0.06766 -0.05633 -0.03295 -0.01818 0.00617 0.03793 0.05594 0.06794 0.08183 0.08632 0.09730 0.10575 0.10991 0.13246 0.13912 0.14012 0.15100 0.15764 0.16125 0.17517 0.18756 0.19960 0.20090 0.20990 0.23135 0.24660 0.24917 0.25988 0.27389 0.28269 0.29334 0.30086 0.30746 0.30859 0.31855 0.32304 0.32532 0.33493 0.34600 0.34706 0.36301 0.36669 0.37423 0.38773 0.39240 0.39456 0.40890 0.41696 0.42974 0.43601 0.44596 0.46923 0.47104 0.49514 0.50752 0.51132 0.53626 0.55629 0.57763 0.59888 0.61458 0.61789 0.62587 0.67294 0.67583 0.68304 0.69449 0.71076 0.71567 0.73647 0.74735 0.77301 0.78463 0.78673 0.79723 0.80585 0.84156 0.84770 0.87245 0.88608 0.89520 0.91766 0.92773 0.94405 0.96811 0.99950 1.00660 1.04754 1.05969 1.07951 1.10501 1.13832 1.16939 1.18816 1.26020 1.27107 1.34758 1.36145 1.43177 1.44270 1.63648 1.64863 1.69500 5.87135 5.90284 5.90648 8.79698 22.26776 22.31312 22.38812 22.49336 22.53828 22.55417 22.57589 22.63407 22.67998 22.76428 31.39474 31.44735 41.47231 41.50828 41.52035 217.69762 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 Cl O O O N N C C C C C C C C C C H H H H H H H H H -0.054744 -0.227141 -0.194204 -0.230520 -0.085143 -0.416161 -0.452503 -0.424326 0.193854 0.480811 0.273596 -0.337205 -0.423157 -0.212877 -0.203439 -0.095434 0.279305 0.269069 0.238285 0.217764 0.358412 0.292031 0.237588 0.258772 0.257365 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O O O N N C C C C C C C C C C -0.054744 -0.227141 -0.194204 -0.230520 -0.085143 -0.057749 0.095871 0.031722 0.193854 0.480811 0.273596 -0.045174 -0.185569 0.045895 0.053927 -0.095434 0.00000 -2.81284471e-01 9.36163663e-01 4.83532293e-01 2.25043357e+02 -9.67201658e+00 1.33805417e+02 -5.20987050e+00 -1.22909991e+00 6.97481126e+01 -7.8101 -0.0005 0.0005 0.0020 3.9680 5.7738 19.8833 30.7532 43.4445 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 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 19.6689 30.7201 43.2810 76.4360 81.8178 149.5137 172.3087 193.1133 217.0957 264.1408 284.1327 334.1645 356.8394 391.9759 404.4185 410.7159 502.4072 533.8778 547.0951 578.0963 624.0951 639.0605 663.7781 668.1567 705.9045 712.1907 767.3609 807.8182 826.1434 840.2928 859.0348 880.4235 947.5596 976.1765 991.1421 995.3127 1002.5164 1055.8511 1071.0667 1113.5445 1132.5778 1149.1292 1174.4775 1180.4487 1188.9524 1227.0088 1256.6447 1299.6554 1304.6469 1332.5817 1334.9337 1382.6619 1399.2287 1456.3360 1471.6701 1480.2866 1588.0880 1603.4948 1684.9942 1714.1651 3004.3328 3008.8652 3078.4388 3080.5568 3132.5174 3141.5429 3171.9604 3174.9062 3577.1830 8.5273 10.8893 4.3862 5.5370 6.9371 6.4086 7.7990 4.2291 4.7056 6.8642 7.7314 3.8757 10.5134 4.3215 6.1754 3.0501 3.3155 2.3310 4.5216 8.4996 6.9543 6.7595 1.5182 5.9589 5.2727 4.2833 4.6645 2.0895 2.5238 1.3817 3.6318 4.2484 1.3536 1.4795 1.6436 1.9241 3.9502 5.2771 2.7410 1.3507 2.8171 1.5931 1.1043 3.3971 1.1455 2.5465 4.1187 1.2777 1.6122 1.6221 1.8046 6.9174 2.5734 1.0830 1.1143 2.4551 7.3394 6.0338 7.9294 12.7207 1.0582 1.0610 1.1076 1.1025 1.0902 1.0918 1.0951 1.0961 1.0803 0.0019 0.0061 0.0048 0.0191 0.0274 0.0844 0.1364 0.0929 0.1307 0.2822 0.3678 0.2550 0.7888 0.3912 0.5951 0.3031 0.4931 0.3915 0.7974 1.6736 1.5959 1.6265 0.3941 1.5674 1.5480 1.2800 1.6183 0.8034 1.0149 0.5748 1.5790 1.9403 0.7161 0.8307 0.9513 1.1231 2.3391 3.4662 1.8527 0.9868 2.1291 1.2395 0.8975 2.7891 0.9540 2.2589 3.8321 1.2716 1.6168 1.6972 1.8948 7.7916 2.9685 1.3533 1.4219 3.1696 10.9059 9.1407 13.2644 22.0226 5.6277 5.6596 6.1841 6.1645 6.3027 6.3484 6.4920 6.5096 8.1447 0.5755 0.5193 0.5034 1.3549 1.3243 2.1301 10.4589 0.8290 10.8812 6.4221 7.2892 0.4662 18.4188 12.7813 14.5135 0.5101 28.5040 4.8847 8.0222 2.4212 1.5566 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