Gaussian 09 GINC-KIMIK2035 CBGUSER 000267621 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 296.14829999999984 0 1 AuxInfo=1/0/N:20,21,18,19,16,17,14,15,12,13,10,11,22,8,9,3,4,6,5,7,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18,19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1,20.1/rA:30OOO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s4s6;s5s7;s1;s2;s8s10;s9s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s1s2s3;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19587.inp" -scrdir="/scratch/" chk=000267621.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 000267621 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 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 5 6 7 8 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 10 22 11 22 22 8 9 8 9 12 13 12 14 13 15 16 17 18 23 19 24 20 25 21 26 20 27 21 28 29 30 1.4058 1.388 1.4057 1.3881 1.1962 1.219 1.219 1.2183 1.2183 1.4758 1.4757 1.4063 1.3975 1.4063 1.3975 1.4084 1.4085 1.3965 1.0936 1.3965 1.0936 1.3938 1.0975 1.3938 1.0976 1.4023 1.0931 1.4023 1.0931 1.0916 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A45 A46 A47 10 11 4 4 6 5 5 7 1 1 12 2 2 13 8 8 10 9 9 11 10 10 18 11 11 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19 1 1 2 1 2 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 6 12 12 7 13 13 12 14 14 13 15 15 10 16 16 11 17 17 18 23 23 19 24 24 20 25 25 21 26 26 20 27 27 21 28 28 18 29 29 19 30 30 2 3 3 116.4577 116.4687 124.883 116.9398 118.1758 124.877 116.9457 118.1761 120.7292 116.8583 122.0677 120.773 116.819 122.0634 122.8724 118.7992 118.3276 122.8807 118.7913 118.3271 118.5778 119.688 121.7339 118.5818 119.6831 121.7349 120.0879 119.0241 120.888 120.0907 119.0229 120.8864 120.4014 119.6486 119.9499 120.4011 119.6494 119.9493 120.5332 119.6877 119.7791 120.5318 119.6887 119.7794 103.4403 128.2842 128.2754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D60 D61 D62 D63 D64 22 22 10 10 22 22 11 11 4 4 6 6 5 5 7 7 1 1 14 14 1 1 12 12 2 2 15 15 2 2 13 13 8 8 10 10 9 9 11 11 10 10 23 23 11 11 24 24 12 12 25 25 13 13 26 26 14 14 27 27 15 15 28 28 1 1 1 1 2 2 2 2 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 10 10 22 22 11 11 22 22 12 12 12 12 13 13 13 13 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 12 14 2 3 13 15 1 3 10 16 10 16 11 17 11 17 8 16 8 16 18 23 18 23 9 17 9 17 19 24 19 24 20 25 20 25 21 26 21 26 20 27 20 27 21 28 21 28 18 29 18 29 19 30 19 30 16 29 16 29 17 30 17 30 87.9695 -98.636 -177.0573 2.8982 87.5413 -99.0627 -176.8752 3.1693 167.9303 -11.7338 -12.4631 167.8728 168.0078 -11.6422 -12.3719 167.9781 -7.4509 172.2147 179.5047 -0.8296 -172.7258 7.0864 0.5735 -179.6144 -7.4062 172.2453 179.55 -0.7985 -172.7467 7.0668 0.5573 -179.6292 -179.6982 0.3658 0.6222 -179.3137 -179.7346 0.3335 0.5993 -179.3326 -0.1068 -179.9581 -179.915 0.2338 -0.1141 -179.9609 -179.9235 0.2297 -0.1835 179.7436 179.7512 -0.3217 -0.183 179.7446 179.7477 -0.3248 -0.0814 179.9915 179.7694 -0.1577 -0.0665 -179.994 179.7799 -0.1476 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 180 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 30 30 30 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= 11026 NPrTT= 58456 LenC2= 9317 LenP2D= 30023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.10D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00740 0.00982 0.01602 0.01647 0.01777 0.01930 0.01953 0.01996 0.01999 0.02063 0.02065 0.02080 0.02088 0.02096 0.02096 0.02112 0.02116 0.02122 0.02126 0.02129 0.02130 0.05534 0.06259 0.09537 0.09919 0.10764 0.15743 0.15963 0.16000 0.16000 0.16000 0.16003 0.16005 0.16015 0.21903 0.22003 0.22011 0.22566 0.22614 0.23579 0.24167 0.24470 0.24899 0.24949 0.24999 0.25000 0.25014 0.25034 0.25207 0.27664 0.31586 0.31789 0.33958 0.33979 0.34394 0.34397 0.34453 0.34453 0.34630 0.34635 0.35170 0.38821 0.41399 0.41802 0.42214 0.43472 0.44308 0.44721 0.45023 0.45264 0.45296 0.45858 0.45993 0.46442 0.46611 0.48133 0.52441 0.57215 0.63835 0.95846 0.96048 0.96203 1.02165 RFO step: Lambda=-2.26238396D-08. 1 2 0.00041341 0.00000010 0.00000009 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 A45 A46 A47 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 D60 D61 D62 D63 D64 2.67768 2.63710 2.67759 2.63720 2.33215 2.43932 2.43931 2.44102 2.44106 2.80166 2.80169 2.68750 2.66015 2.68758 2.66018 2.67415 2.67419 2.66474 2.06688 2.66471 2.06688 2.65767 2.06568 2.65764 2.06568 2.67508 2.06832 2.67508 2.06832 2.06743 2.06743 2.04654 2.04666 2.15397 2.05306 2.07614 2.15387 2.05312 2.07618 2.16048 2.02939 2.08989 2.16080 2.02913 2.08984 2.14670 2.04432 2.09197 2.14685 2.04422 2.09192 2.09809 2.05982 2.12526 2.09815 2.05976 2.12526 2.09649 2.06123 2.12546 2.09656 2.06117 2.12545 2.09660 2.08674 2.09983 2.09658 2.08675 2.09985 2.09323 2.08999 2.09996 2.09321 2.09000 2.09997 1.83099 2.22613 2.22607 1.29519 -1.93582 -2.96024 0.18128 1.29212 -1.93861 -2.95937 0.18229 2.96888 -0.15147 -0.16783 2.99500 2.97156 -0.14857 -0.16490 2.99816 -0.05799 3.06180 -3.10723 0.01256 -3.07053 0.07729 -0.01452 3.13330 -0.05729 3.06227 -3.10681 0.01275 -3.07083 0.07706 -0.01453 3.13336 3.12003 -0.01610 -0.00102 -3.13715 3.11959 -0.01649 -0.00125 -3.13733 0.00497 -3.13197 3.14009 0.00316 0.00483 -3.13202 3.13988 0.00304 -0.00856 3.13556 3.12736 -0.01170 -0.00848 3.13565 3.12739 -0.01166 0.00665 -3.13749 -3.13964 -0.00059 0.00675 -3.13740 -3.13963 -0.00059 0.00002 -0.00002 0.00002 -0.00002 0.00004 0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 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 0.00002 0.00002 0.00002 -0.00002 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00000 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 0.00000 0.00002 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 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 0.00003 0.00003 0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 -0.00004 0.00002 0.00002 -0.00005 0.00003 0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00003 -0.00002 -0.00002 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00031 0.00029 0.00001 -0.00008 0.00022 0.00020 -0.00014 -0.00005 -0.00010 -0.00012 -0.00012 -0.00014 -0.00017 -0.00020 -0.00015 -0.00018 -0.00004 -0.00002 -0.00002 0.00000 0.00003 0.00002 0.00000 0.00000 -0.00008 -0.00004 -0.00005 -0.00002 0.00004 0.00003 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00004 0.00004 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00007 0.00001 -0.00007 0.00004 0.00002 0.00002 -0.00002 -0.00002 -0.00007 -0.00008 0.00003 -0.00001 0.00002 -0.00001 0.00002 0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00005 0.00003 -0.00006 0.00002 0.00006 -0.00006 0.00000 0.00004 -0.00007 0.00004 0.00002 -0.00006 0.00004 0.00007 -0.00003 -0.00005 0.00005 -0.00001 -0.00004 -0.00002 0.00004 -0.00002 -0.00003 0.00004 -0.00002 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00060 -0.00050 0.00006 0.00008 -0.00049 -0.00040 0.00010 0.00009 0.00059 0.00061 0.00072 0.00073 0.00067 0.00070 0.00075 0.00079 0.00013 0.00012 0.00003 0.00002 -0.00008 -0.00005 0.00002 0.00005 0.00015 0.00012 0.00007 0.00003 -0.00008 -0.00004 0.00000 0.00004 -0.00005 -0.00006 -0.00003 -0.00005 -0.00007 -0.00007 -0.00004 -0.00004 -0.00004 -0.00004 -0.00007 -0.00006 -0.00003 -0.00003 -0.00007 -0.00006 0.00001 0.00000 0.00003 0.00002 0.00001 0.00001 0.00001 0.00001 0.00003 0.00003 0.00002 0.00003 0.00002 0.00003 0.00002 0.00002 0.00003 -0.00007 0.00004 -0.00006 0.00005 0.00004 0.00004 -0.00001 -0.00001 -0.00005 -0.00006 0.00004 0.00000 0.00002 0.00000 0.00004 0.00004 0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00009 0.00008 0.00007 -0.00008 0.00000 0.00010 -0.00008 -0.00002 0.00000 -0.00005 0.00006 -0.00002 -0.00003 0.00006 0.00006 0.00000 -0.00007 0.00004 0.00002 -0.00006 -0.00004 0.00008 -0.00004 -0.00004 0.00008 -0.00004 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00002 -0.00002 -0.00030 -0.00021 0.00007 0.00000 -0.00027 -0.00020 -0.00004 0.00003 0.00049 0.00049 0.00060 0.00060 0.00050 0.00050 0.00061 0.00061 0.00010 0.00010 0.00002 0.00002 -0.00005 -0.00003 0.00002 0.00005 0.00008 0.00008 0.00001 0.00001 -0.00004 -0.00002 0.00002 0.00004 -0.00003 -0.00004 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00005 -0.00004 -0.00007 -0.00007 -0.00004 -0.00004 -0.00006 -0.00006 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00003 0.00004 0.00003 0.00004 0.00002 0.00004 0.00003 0.00004 2.67772 2.63703 2.67763 2.63713 2.33221 2.43936 2.43935 2.44101 2.44104 2.80161 2.80163 2.68753 2.66015 2.68760 2.66018 2.67419 2.67422 2.66476 2.06687 2.66474 2.06686 2.65766 2.06569 2.65764 2.06568 2.67508 2.06832 2.67508 2.06832 2.06744 2.06743 2.04663 2.04674 2.15405 2.05299 2.07614 2.15398 2.05304 2.07616 2.16048 2.02933 2.08994 2.16078 2.02910 2.08990 2.14676 2.04432 2.09191 2.14688 2.04424 2.09186 2.09805 2.05989 2.12522 2.09811 2.05983 2.12522 2.09651 2.06121 2.12545 2.09658 2.06115 2.12544 2.09662 2.08673 2.09983 2.09660 2.08673 2.09984 2.09323 2.09000 2.09995 2.09321 2.09001 2.09996 1.83103 2.22611 2.22605 1.29490 -1.93603 -2.96017 0.18128 1.29186 -1.93881 -2.95941 0.18232 2.96937 -0.15098 -0.16724 2.99560 2.97206 -0.14807 -0.16429 2.99877 -0.05790 3.06189 -3.10722 0.01257 -3.07058 0.07726 -0.01449 3.13335 -0.05721 3.06235 -3.10680 0.01277 -3.07087 0.07705 -0.01451 3.13341 3.12000 -0.01614 -0.00105 -3.13719 3.11956 -0.01652 -0.00128 -3.13736 0.00492 -3.13201 3.14002 0.00309 0.00479 -3.13206 3.13982 0.00298 -0.00855 3.13555 3.12738 -0.01170 -0.00847 3.13565 3.12741 -0.01166 0.00667 -3.13744 -3.13961 -0.00055 0.00678 -3.13736 -3.13960 -0.00055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000010 0.002410 0.000413 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.167261e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 5 6 7 8 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 10 22 11 22 22 8 9 8 9 12 13 12 14 13 15 16 17 18 23 19 24 20 25 21 26 20 27 21 28 29 30 1.417 1.3955 1.4169 1.3955 1.2341 1.2908 1.2908 1.2917 1.2918 1.4826 1.4826 1.4222 1.4077 1.4222 1.4077 1.4151 1.4151 1.4101 1.0937 1.4101 1.0937 1.4064 1.0931 1.4064 1.0931 1.4156 1.0945 1.4156 1.0945 1.094 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A45 A46 A47 10 11 4 4 6 5 5 7 1 1 12 2 2 13 8 8 10 9 9 11 10 10 18 11 11 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19 1 1 2 1 2 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 6 12 12 7 13 13 12 14 14 13 15 15 10 16 16 11 17 17 18 23 23 19 24 24 20 25 25 21 26 26 20 27 27 21 28 28 18 29 29 19 30 30 2 3 3 117.2582 117.2651 123.4135 117.6319 118.9539 123.4078 117.6352 118.9563 123.7864 116.2752 119.7417 123.8048 116.2608 119.739 122.9968 117.131 119.8611 123.0052 117.1254 119.8581 120.2116 118.0189 121.7685 120.2154 118.0153 121.7683 120.1198 118.0998 121.7797 120.1238 118.0964 121.779 120.1265 119.5615 120.3115 120.1255 119.5617 120.3123 119.9332 119.7479 120.3188 119.9321 119.7484 120.3194 104.9079 127.5477 127.5444 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D59 D60 D61 D62 D63 22 22 10 10 22 22 11 11 4 4 6 6 5 5 7 7 1 1 14 14 1 1 12 12 2 2 15 15 2 2 13 13 8 8 10 10 9 9 11 11 10 10 23 23 11 11 24 24 12 12 25 25 13 13 26 26 14 14 27 27 15 15 28 1 1 1 1 2 2 2 2 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 10 10 22 22 11 11 22 22 12 12 12 12 13 13 13 13 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 12 14 2 3 13 15 1 3 10 16 10 16 11 17 11 17 8 16 8 16 18 23 18 23 9 17 9 17 19 24 19 24 20 25 20 25 21 26 21 26 20 27 20 27 21 28 21 28 18 29 18 29 19 30 19 30 16 29 16 29 17 30 17 74.2091 -110.9142 -169.6092 10.3868 74.0332 -111.074 -169.5595 10.4445 170.1043 -8.6785 -9.6162 171.601 170.2579 -8.5123 -9.4479 171.782 -3.3228 175.428 -178.0314 0.7195 -175.9282 4.4286 -0.8318 179.525 -3.2825 175.4553 -178.0073 0.7306 -175.9453 4.4154 -0.8323 179.5285 178.7646 -0.9226 -0.0582 -179.7454 178.7393 -0.945 -0.0715 -179.7558 0.2846 -179.4485 179.9141 0.181 0.2765 -179.4513 179.9019 0.1741 -0.4906 179.6541 179.1848 -0.6705 -0.486 179.6596 179.1865 -0.668 0.3808 -179.7647 -179.8881 -0.0337 0.3869 -179.7595 -179.8875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 296.14829999999984 AuxInfo=1/0/N:20,21,18,19,16,17,14,15,12,13,10,11,22,8,9,3,4,6,5,7,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18,19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1,20.1/rA:30OOO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s4s6;s5s7;s1;s2;s8s10;s9s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s1s2s3;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.179226 0.000000 2.326940 2.326933 0.000000 4.119103 5.444497 4.793311 0.000000 5.439332 4.120380 4.785014 9.257093 0.000000 2.627287 3.375600 3.123826 2.160753 7.315188 0.000000 3.369390 2.627961 3.116440 7.311196 2.160722 5.513097 0.000000 2.930052 4.282234 3.660436 1.219013 8.046328 1.218277 6.092750 0.000000 4.277448 2.931059 3.653220 8.047032 1.218987 6.096754 1.218335 6.837987 0.000000 1.405770 3.501687 2.774446 3.588538 6.414693 2.826901 4.278235 2.531439 5.302707 0.000000 3.501583 1.405691 2.774665 6.425762 3.588715 4.289754 2.826910 5.312181 2.531518 4.721614 0.000000 2.444179 4.340797 3.430420 2.300847 7.637248 2.315142 5.549189 1.475753 6.482546 1.406251 5.495073 0.000000 4.338316 2.444662 3.426566 7.644879 2.300855 5.558172 2.315153 6.488545 1.475707 5.490460 1.406274 6.453338 0.000000 2.388351 4.358416 3.509472 4.748454 6.435256 4.218902 4.311829 3.817329 5.471933 1.397477 5.516843 2.453001 6.000956 0.000000 4.360826 2.387804 3.513939 6.454670 4.748487 4.329468 4.219040 5.488472 3.817363 5.521626 1.397503 6.011915 2.452994 6.515405 0.000000 3.710287 5.697438 4.544142 2.720878 8.724807 3.566319 6.615358 2.482780 7.620544 2.416804 6.832356 1.408449 7.711438 2.817128 7.370752 0.000000 5.695544 3.710612 4.541224 8.736233 2.720625 6.627045 3.566436 7.629432 2.482661 6.828664 2.416840 7.713308 1.408475 7.359834 2.817074 8.971982 0.000000 3.663507 5.698915 4.591278 4.944949 7.693576 4.995277 5.616762 4.287753 6.778254 2.402129 6.837285 2.812341 7.328169 1.396497 7.770708 2.427988 8.660196 0.000000 5.700726 3.663144 4.594761 7.715132 4.944820 5.635161 4.995472 6.795812 4.287726 6.841131 2.402183 7.339070 2.812362 7.768808 1.396476 8.671096 2.427954 9.021699 0.000000 4.174063 6.258006 5.021798 4.111207 8.743903 4.733748 6.638299 3.766675 7.741711 2.774693 7.403765 2.427896 8.084531 2.428739 8.140813 1.393790 9.385357 1.402323 9.420671 0.000000 6.257964 4.174068 5.022060 8.761415 4.110944 6.653952 4.733930 7.755604 3.766582 7.403830 2.774765 8.091228 2.427931 8.134058 2.428720 9.391121 1.393766 9.414866 1.402328 9.979061 0.000000 1.388008 1.388095 1.196157 4.631390 4.625962 2.772322 2.766308 3.423043 3.417940 2.375172 2.375319 3.228244 3.225527 3.258160 3.261316 4.512637 4.510723 4.521842 4.524160 5.028636 5.028832 0.000000 2.595637 4.224384 3.637072 5.708526 5.660373 4.886637 3.601127 4.689654 4.808816 2.159368 5.307082 3.435155 5.563492 1.093635 6.466976 3.910575 6.924284 2.180101 7.650669 3.430428 7.845779 3.310946 0.000000 4.228752 2.594708 3.644372 5.683957 5.708593 3.621902 4.886733 4.829276 4.689690 5.315727 2.159327 5.578744 3.435115 6.471738 1.093620 6.940241 3.910506 7.658058 2.180080 7.858058 3.430406 3.316183 6.589420 0.000000 4.600234 6.475928 5.307130 2.399499 9.690107 3.870308 7.604680 2.672783 8.560552 3.410575 7.565424 2.165260 8.534502 3.914646 7.947614 1.097548 9.745717 3.427612 9.228639 2.172072 10.049110 5.330670 5.008033 7.403940 0.000000 6.472983 4.600723 5.302479 9.699352 2.399056 7.614896 3.870389 8.567406 2.672597 7.559419 3.410610 8.533825 2.165275 7.933533 3.914597 9.742477 1.097553 9.213764 3.427579 10.039467 2.172037 5.327658 7.384774 5.007970 10.564279 0.000000 4.540986 6.488368 5.383580 6.012900 7.992084 6.070299 6.014155 5.380765 7.197559 3.395612 7.583237 3.905446 7.919575 2.157648 8.609577 3.415797 9.239084 1.093131 9.819075 2.166113 10.098393 5.352063 2.512552 8.582322 4.328037 9.691539 0.000000 6.491229 4.540472 5.388720 8.018114 6.012745 6.034837 6.070530 7.218464 5.380741 7.589374 3.395664 7.933619 3.905471 8.610185 2.157640 9.253921 3.415765 9.822265 1.093133 10.108029 2.166113 5.355447 8.577023 2.512554 9.710995 4.328001 10.669161 0.000000 5.264892 7.346247 6.028027 4.768603 9.723018 5.685574 7.642069 4.636107 8.755022 3.866268 8.475497 3.415854 9.133817 3.414594 9.197133 2.154357 10.421565 2.163004 10.463762 1.091583 11.019108 6.102354 4.331535 8.897731 2.497874 11.053011 2.490205 11.133568 0.000000 7.346196 5.264902 6.028230 9.742051 4.768246 7.658447 5.685769 8.769845 4.635984 8.475542 3.866339 9.140944 3.415890 9.189895 3.414577 10.427798 2.154346 10.457425 2.163011 11.019076 1.091583 6.102523 8.884623 4.331519 11.063548 2.497842 11.122979 2.490206 12.048121 0.000000 0.5896133 0.1686586 0.1362372 -18.80658 -18.78941 -14.23546 -14.23535 -10.09661 -10.00976 -10.00968 -9.98576 -9.98567 -9.94787 -9.94780 -9.94541 -9.94535 -9.94237 -9.94231 -9.94081 -9.94075 -1.18588 -1.18576 -1.08791 -1.01809 -1.01482 -1.00828 -0.99232 -0.83792 -0.83179 -0.76135 -0.76121 -0.73803 -0.71494 -0.67157 -0.65875 -0.63276 -0.59361 -0.58209 -0.56939 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1.1884 -91.5205 -125.1437 -128.7829 30.6680 -0.0294 0.0109 23.6286 -9.9947 -13.6339 30.6680 -0.0294 0.0109 1.3833 -0.1570 -51.8619 0.4789 -0.3446 39.6604 0.3281 -0.0880 -7.2666 9.0145 -6475.0667 -1963.7261 -308.3060 385.9710 -2.1518 233.4042 1.4465 -1.8476 1.3203 -1586.2385 -1302.8496 -377.1574 0.6601 -1.4581 -75.8168 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 0 0 0 296.14829999999984 AuxInfo=1/0/N:20,21,18,19,16,17,14,15,12,13,10,11,22,8,9,3,4,6,5,7,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18,19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1,20.1/rA:30OOO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s4s6;s5s7;s1;s2;s8s10;s9s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s1s2s3;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.212912 0.000000 2.359992 2.360005 0.000000 4.290586 5.441369 4.676620 0.000000 5.440065 4.291528 4.672017 9.204269 0.000000 2.716071 3.245370 3.004008 2.274034 7.220788 0.000000 3.243934 2.716226 3.002563 7.221015 2.273984 5.363494 0.000000 3.019070 4.221969 3.518287 1.290833 7.953117 1.291732 5.941975 0.000000 4.220760 3.019636 3.515163 7.953928 1.290826 5.942264 1.291751 6.698788 0.000000 1.416969 3.538884 2.817840 3.684207 6.409318 2.889651 4.178402 2.552859 5.259476 0.000000 3.538798 1.416920 2.818027 6.412956 3.684514 4.181058 2.889690 5.262238 2.553010 4.773731 0.000000 2.504317 4.331029 3.360975 2.374752 7.563482 2.391824 5.408556 1.482577 6.374707 1.422162 5.495545 0.000000 4.330283 2.504526 3.359295 7.566264 2.374798 5.410129 2.391881 6.376369 1.482590 5.494108 1.422206 6.388574 0.000000 2.399039 4.491552 3.680902 4.815921 6.537566 4.293432 4.325181 3.827594 5.552818 1.407690 5.670233 2.447538 6.125385 0.000000 4.492176 2.398826 3.682849 6.543829 4.816107 4.329824 4.293541 5.557791 3.827692 5.671677 1.407708 6.128759 2.447559 6.744815 0.000000 3.777547 5.709752 4.493981 2.735068 8.645116 3.641468 6.490612 2.472656 7.522682 2.455423 6.848254 1.415101 7.656919 2.825127 7.499337 0.000000 5.709148 3.777669 4.492701 8.649158 2.734804 6.492750 3.641657 7.525154 2.472608 6.847055 2.455438 7.657430 1.415118 7.495949 2.825068 8.917161 0.000000 3.704115 5.827262 4.732522 4.999055 7.759855 5.090813 5.616237 4.303930 6.836055 2.442891 6.983763 2.822878 7.433731 1.410119 8.004790 2.443080 8.773698 0.000000 5.827725 3.703973 4.734122 7.767016 4.999051 5.620850 5.091012 6.841346 4.303983 6.984932 2.442940 7.437105 2.822934 8.004228 1.410103 8.777112 2.443055 9.256575 0.000000 4.241915 6.339048 5.071036 4.138329 8.730901 4.829950 6.577946 3.775315 7.721594 2.828979 7.493533 2.444950 8.113018 2.448697 8.333742 1.406378 9.414982 1.415593 9.600220 0.000000 6.338986 4.241919 5.071233 8.736918 4.138112 6.581411 4.830180 7.725691 3.775301 7.493524 2.829031 8.115069 2.445002 8.331671 2.448672 9.416804 1.406364 9.598414 1.415594 10.087334 0.000000 1.395493 1.395544 1.234122 4.621939 4.619826 2.684921 2.683754 3.354147 3.352496 2.401349 2.401439 3.200498 3.199548 3.380615 3.381745 4.509925 4.509236 4.634204 4.635070 5.092930 5.093034 0.000000 2.568372 4.402312 3.884106 5.780296 5.866127 4.949499 3.709048 4.699548 4.991883 2.150445 5.514170 3.426770 5.773054 1.093746 6.724553 3.918555 7.146901 2.192883 7.929361 3.451339 8.112025 3.474149 0.000000 4.403434 2.567992 3.887102 5.873317 5.780565 3.714943 4.949553 4.997947 4.699660 5.516712 2.150421 5.777622 3.426775 6.725945 1.093744 7.151691 3.918494 7.931522 2.192865 8.115676 3.451315 3.475927 6.843119 0.000000 4.655295 6.433471 5.184862 2.348095 9.548866 3.909938 7.436317 2.630213 8.402780 3.433487 7.519209 2.157445 8.411862 3.917786 8.015482 1.093111 9.615114 3.446124 9.265597 2.189080 9.997670 5.278264 5.010926 7.567085 0.000000 6.432540 4.655473 5.182727 9.552213 2.347498 7.437824 3.910097 8.404523 2.630061 7.517236 3.433489 8.411504 2.157422 8.011053 3.917725 9.614032 1.093109 9.260881 3.446098 9.994567 2.189059 5.277135 7.561268 5.010864 10.358328 0.000000 4.567891 6.639612 5.563090 6.066063 8.097635 6.166131 6.053752 5.398358 7.300624 3.430698 7.758460 3.917370 8.066416 2.170083 8.864364 3.436428 9.395758 1.094506 10.082965 2.183068 10.320277 5.484283 2.526046 8.865039 4.357719 9.785904 0.000000 6.640357 4.567678 5.565385 8.106154 6.066047 6.059147 6.166342 7.306939 5.398411 7.760312 3.430737 8.070731 3.917426 8.864562 2.170071 9.400347 3.436411 10.083931 1.094507 10.323237 2.183078 5.485513 8.863504 2.526028 9.791984 4.357704 10.957283 0.000000 5.335646 7.427261 6.070723 4.773898 9.699415 5.779971 7.584434 4.640471 8.731964 3.923006 8.563142 3.434798 9.157759 3.441231 9.388240 2.168343 10.442331 2.182759 10.639382 1.094039 11.119272 6.165819 4.361708 9.156563 2.525022 10.996020 2.520273 11.346767 0.000000 7.427192 5.335649 6.070904 9.705984 4.773536 7.588022 5.780223 8.736330 4.640416 8.563116 3.923057 9.159930 3.434841 9.386011 3.441211 10.444287 2.168335 10.637400 2.182766 11.119251 1.094038 6.165913 9.152654 4.361692 10.999391 2.525005 11.343504 2.520296 12.138123 0.000000 0.5751209 0.1676016 0.1355031 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= 229 229 229 229 229 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 11026 NPrTT= 58456 LenC2= 9304 LenP2D= 29908. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.39D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 229 229 229 229 229 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1134.04903024153 -1134.24155978267 -0.192529541140 -1134.40283845319 -0.161278670518 -1132.23231631558 2.170522137606 -1134.41792092321 -2.185604607633 -1134.66434672152 -0.246425798310 -1134.67409374793 -0.009747026401 -1134.67516878367 -0.001075035743 -1134.67521698088 -0.000048197207 -1134.67527942026 -0.000062439386 -1134.67529457681 -0.000015156543 -1134.67538442765 -0.000089850847 -1134.67538457156 -0.000000143908 -1134.67538459261 -0.000000021048 -1134.67538464882 -0.000000056208 -1134.67538477097 -0.000000122150 -1134.67538477237 -0.000000001409 -1134.67538477233 0.000000000049 -1134.67538477241 -0.000000000086 -1134.67538477242 -0.000000000004 -1134.67538477 20 1.131318770690e+03 -6.176046561686e+03 2.150429975393e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906999. IVT= 188530 IEndB= 188530 NGot= 939524096 MDV= 548273006 LenX= 548273006 LenY= 548216869 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.17978634e-03 -3.96480215e-03 4.67463645e-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 28 29 30 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.004143059 -0.004629372 -0.004078631 -0.004097213 0.004594100 -0.004112646 -0.000013897 -0.000021236 0.061705045 -0.076055013 0.060735730 0.005038505 0.075772718 -0.061062185 0.005432810 0.094060136 0.027348538 -0.011532047 -0.094103124 -0.026975444 -0.011776769 -0.016122421 -0.069919125 0.006214023 0.016386019 0.069869932 0.006083465 0.007333069 0.003162696 -0.006040487 -0.007388820 -0.003041548 -0.006054311 -0.008770673 -0.015012218 0.003683172 0.008834745 0.014953434 0.003679762 0.002421055 -0.003295628 -0.000733196 -0.002365590 0.003287983 -0.000743225 -0.005548949 0.014486766 0.001941774 0.005474440 -0.014505910 0.001990429 -0.002811427 -0.012949787 0.002627616 0.002873522 0.012956466 0.002585417 -0.010062967 -0.003658188 0.003498342 0.010078351 0.003629284 0.003505632 -0.000029956 0.000049854 -0.060238634 0.000629765 0.001511030 -0.001118534 -0.000639020 -0.001515665 -0.001112179 0.002608194 -0.000961306 -0.000835685 -0.002608510 0.000971802 -0.000847571 -0.000295578 -0.001091708 0.000114276 0.000298875 0.001089501 0.000114952 -0.001824068 -0.000087944 0.000504383 0.001823277 0.000080149 0.000504311 0.094103124 0.025468405 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1134.70674422149 -1134.70676826723 -0.000024045742 -1134.70676681249 0.000001454738 -1134.70676848914 -0.000001676651 -1134.70676848338 0.000000005758 -1134.70676865929 -0.000000175909 -1134.70676866347 -0.000000004175 -1134.70676866377 -0.000000000299 -1134.70676866379 -0.000000000028 -1134.70676866379 0.000000000002 -1134.70676866 10 1.129834565337e+03 -6.139306069757e+03 2.133192488437e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906999. IVT= 188530 IEndB= 188530 NGot= 939524096 MDV= 548273006 LenX= 548273006 LenY= 548216869 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= 27966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 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5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13231 0.85933 0.94690 0.90325 0.98656 1.28725 1.17177 0.17020 0.42427 0.36941 1.13231 0.85933 0.94691 0.90322 0.98643 1.28732 1.17182 0.17014 0.42433 0.36943 1.13255 0.85909 0.97999 0.85264 1.25382 1.08529 1.03944 0.39111 0.38292 0.20611 1.13277 0.85882 0.99179 0.93172 1.08068 1.16413 1.04029 0.29742 0.33905 0.36330 1.13277 0.85882 0.99178 0.93173 1.08129 1.16377 1.04004 0.29790 0.33889 0.36297 1.13275 0.85882 0.99004 0.93953 0.91347 1.34202 1.03363 0.18611 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0.76176 0.53285 0.88627 0.95148 0.75556 0.00893 0.12706 0.18821 1.17440 0.81415 0.75619 0.54120 0.92166 0.90634 0.78144 0.13631 -0.03496 0.21168 1.17440 0.81415 0.75619 0.54120 0.92154 0.90626 0.78166 0.13655 -0.03490 0.21137 1.17453 0.81412 0.80936 0.13504 0.80232 0.78055 0.84673 0.14196 0.13286 0.10953 0.50723 0.21526 0.50723 0.21527 0.50516 0.20496 0.50516 0.20493 0.51316 0.23920 0.51316 0.23920 0.51317 0.23991 0.51317 0.23991 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 28 29 30 O O O O O O O N N C C C C C C C C C C C C C H H H H H H H H -0.251257 -0.251241 -0.182956 -0.199951 -0.199969 -0.189509 -0.189626 0.026356 0.026433 0.306334 0.306350 0.271574 0.271744 -0.308686 -0.308796 -0.342704 -0.342831 -0.200687 -0.200687 -0.208413 -0.208410 0.253010 0.277511 0.277494 0.289877 0.289910 0.247637 0.247639 0.246926 0.246926 0.00000 2.14910582e-03 -9.82890001e-04 1.54069607e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0055 -0.0025 0.3916 0.3917 -88.4410 -125.8591 -129.0009 33.5938 -0.0262 0.0188 25.9926 -11.4254 -14.5672 33.5938 -0.0262 0.0188 0.6567 -0.0531 -57.7462 0.2828 -0.1596 32.8334 0.2373 0.0308 -24.2043 12.1355 -6445.3733 -1991.5456 -338.9041 359.3396 -2.2309 183.7689 1.1202 -1.7788 0.9023 -1559.5283 -1310.3575 -393.6486 0.6219 -1.2322 -97.8338 0 -1134.7067687 9.426E-9 2.107E-5 19.3248822,-8.4945187,-10.8303635,24.9761524,-0.0194536,0.0139673 C01 [X(C13H8N2O7)] 0.0021491 -0.0009829 0.1540696 @ 0.000026056 0.000018765 0.000026664 -0.000027798 -0.000019264 0.000024670 -0.000000700 0.000003035 0.000042725 -0.000031426 0.000007266 0.000005809 0.000034381 -0.000005353 0.000006127 -0.000016632 -0.000014850 -0.000002982 0.000015749 0.000020747 -0.000003600 0.000051123 -0.000012183 -0.000001368 -0.000054492 0.000008707 -0.000001774 -0.000038440 -0.000024993 0.000004555 0.000039705 0.000027251 0.000007306 0.000018254 0.000061388 -0.000007194 -0.000019215 -0.000060324 -0.000008517 0.000033659 0.000001594 -0.000013915 -0.000033290 -0.000002370 -0.000013543 -0.000011763 -0.000015709 0.000002005 0.000010953 0.000015248 0.000001568 -0.000013428 0.000007054 0.000006351 0.000014327 -0.000006641 0.000006966 -0.000000524 0.000004290 -0.000000141 0.000000403 -0.000003686 -0.000000157 0.000002457 -0.000009220 -0.000090365 -0.000010072 -0.000002343 0.000004480 0.000010203 0.000002244 0.000004586 -0.000000239 0.000004672 0.000000700 0.000000594 -0.000005085 0.000000503 -0.000002877 0.000000815 -0.000001815 0.000002925 -0.000000814 -0.000001604 -0.000000552 0.000002033 0.000000998 0.000000659 -0.000002275 0.000000961 296.14829999999984 AuxInfo=1/0/N:20,21,18,19,16,17,14,15,12,13,10,11,22,8,9,3,4,6,5,7,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18,19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1,20.1/rA:30OOO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s4s6;s5s7;s1;s2;s8s10;s9s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s1s2s3;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000267621 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H8N2O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.14829999999984 0 1 AuxInfo=1/0/N:20,21,18,19,16,17,14,15,12,13,10,11,22,8,9,3,4,6,5,7,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18,19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1,20.1/rA:30OOO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s4s6;s5s7;s1;s2;s8s10;s9s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s1s2s3;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20512.inp" -scrdir="/scratch/" chk=000267621-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 000267621 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 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000084 0.000026 0.029581 0.007049 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.119364e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1741.5721794180 236 560 236 78 78 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 30 30 30 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 0 0 0 296.14829999999984 AuxInfo=1/0/N:20,21,18,19,16,17,14,15,12,13,10,11,22,8,9,3,4,6,5,7,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18,19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1,20.1/rA:30OOO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s4s6;s5s7;s1;s2;s8s10;s9s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s1s2s3;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.212912 0.000000 2.359993 2.360005 0.000000 4.290586 5.441369 4.676620 0.000000 5.440065 4.291528 4.672017 9.204269 0.000000 2.716072 3.245369 3.004009 2.274035 7.220788 0.000000 3.243934 2.716226 3.002563 7.221016 2.273984 5.363494 0.000000 3.019070 4.221968 3.518287 1.290833 7.953117 1.291733 5.941976 0.000000 4.220760 3.019636 3.515163 7.953929 1.290826 5.942264 1.291751 6.698789 0.000000 1.416969 3.538884 2.817840 3.684207 6.409319 2.889651 4.178402 2.552859 5.259476 0.000000 3.538798 1.416920 2.818027 6.412957 3.684513 4.181058 2.889690 5.262239 2.553010 4.773732 0.000000 2.504317 4.331029 3.360975 2.374752 7.563482 2.391824 5.408556 1.482577 6.374707 1.422162 5.495545 0.000000 4.330283 2.504526 3.359295 7.566264 2.374798 5.410129 2.391881 6.376369 1.482590 5.494108 1.422206 6.388575 0.000000 2.399040 4.491552 3.680902 4.815922 6.537565 4.293433 4.325181 3.827594 5.552818 1.407690 5.670233 2.447539 6.125385 0.000000 4.492175 2.398825 3.682849 6.543829 4.816107 4.329823 4.293541 5.557791 3.827691 5.671677 1.407708 6.128759 2.447559 6.744814 0.000000 3.777547 5.709752 4.493982 2.735068 8.645116 3.641469 6.490612 2.472655 7.522683 2.455423 6.848254 1.415101 7.656919 2.825128 7.499337 0.000000 5.709147 3.777668 4.492700 8.649158 2.734805 6.492749 3.641658 7.525153 2.472608 6.847054 2.455437 7.657429 1.415118 7.495948 2.825067 8.917161 0.000000 3.704115 5.827262 4.732523 4.999055 7.759855 5.090814 5.616237 4.303930 6.836055 2.442892 6.983764 2.822878 7.433732 1.410120 8.004790 2.443080 8.773698 0.000000 5.827725 3.703974 4.734122 7.767016 4.999052 5.620850 5.091013 6.841346 4.303984 6.984932 2.442940 7.437105 2.822934 8.004228 1.410104 8.777112 2.443055 9.256575 0.000000 4.241915 6.339048 5.071036 4.138329 8.730900 4.829951 6.577945 3.775315 7.721594 2.828979 7.493533 2.444950 8.113018 2.448698 8.333741 1.406378 9.414982 1.415592 9.600220 0.000000 6.338986 4.241919 5.071233 8.736919 4.138112 6.581411 4.830181 7.725691 3.775302 7.493524 2.829031 8.115070 2.445002 8.331671 2.448673 9.416804 1.406364 9.598415 1.415594 10.087334 0.000000 1.395494 1.395544 1.234122 4.621940 4.619826 2.684922 2.683753 3.354148 3.352496 2.401349 2.401439 3.200498 3.199548 3.380614 3.381745 4.509925 4.509235 4.634204 4.635070 5.092930 5.093035 0.000000 2.568372 4.402312 3.884105 5.780296 5.866127 4.949498 3.709047 4.699548 4.991882 2.150445 5.514170 3.426770 5.773053 1.093745 6.724552 3.918555 7.146901 2.192883 7.929361 3.451339 8.112025 3.474148 0.000000 4.403433 2.567992 3.887102 5.873317 5.780565 3.714942 4.949553 4.997947 4.699660 5.516711 2.150421 5.777621 3.426775 6.725944 1.093744 7.151691 3.918494 7.931522 2.192865 8.115675 3.451316 3.475927 6.843118 0.000000 4.655296 6.433471 5.184863 2.348095 9.548866 3.909939 7.436317 2.630214 8.402780 3.433487 7.519210 2.157446 8.411862 3.917787 8.015482 1.093111 9.615114 3.446124 9.265597 2.189080 9.997671 5.278265 5.010926 7.567085 0.000000 6.432540 4.655474 5.182726 9.552214 2.347498 7.437824 3.910097 8.404523 2.630061 7.517237 3.433489 8.411504 2.157422 8.011053 3.917725 9.614032 1.093109 9.260881 3.446099 9.994567 2.189059 5.277135 7.561268 5.010864 10.358328 0.000000 4.567891 6.639612 5.563090 6.066064 8.097634 6.166131 6.053752 5.398358 7.300624 3.430698 7.758460 3.917370 8.066416 2.170083 8.864364 3.436428 9.395757 1.094506 10.082965 2.183068 10.320277 5.484282 2.526046 8.865038 4.357719 9.785904 0.000000 6.640357 4.567678 5.565386 8.106154 6.066048 6.059147 6.166343 7.306939 5.398412 7.760312 3.430738 8.070731 3.917427 8.864562 2.170072 9.400348 3.436411 10.083931 1.094507 10.323237 2.183078 5.485514 8.863504 2.526029 9.791984 4.357705 10.957283 0.000000 5.335646 7.427261 6.070724 4.773899 9.699415 5.779971 7.584434 4.640470 8.731965 3.923006 8.563142 3.434798 9.157759 3.441231 9.388240 2.168343 10.442331 2.182759 10.639382 1.094039 11.119273 6.165819 4.361708 9.156563 2.525022 10.996020 2.520273 11.346767 0.000000 7.427192 5.335649 6.070904 9.705984 4.773537 7.588021 5.780223 8.736330 4.640416 8.563116 3.923056 9.159930 3.434841 9.386011 3.441211 10.444287 2.168335 10.637401 2.182765 11.119251 1.094038 6.165913 9.152653 4.361693 10.999392 2.525005 11.343504 2.520296 12.138124 0.000000 C13H8N2O7 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 0 0 0 296.14829999999984 AuxInfo=1/0/N:20,21,18,19,16,17,14,15,12,13,10,11,22,8,9,3,4,6,5,7,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18,19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1,20.1/rA:30OOO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s4s6;s5s7;s1;s2;s8s10;s9s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s1s2s3;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5751208 0.1676016 0.1355031 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= 11026 NPrTT= 58456 LenC2= 9304 LenP2D= 29908. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.39D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 229 229 229 229 229 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1134.02995546036 -1134.20873031684 -0.178774856481 -1134.15069537304 0.058034943805 -1132.22737450342 1.923320869621 -1132.22751987902 -0.000145375598 -1132.01132776221 0.216192116802 -1130.18608584880 1.825241913413 -1126.35280107581 3.833284772986 -1134.01727187611 -7.664470800298 -1134.09042986332 -0.073157987204 -1134.40744712473 -0.317017261409 -1134.62626255903 -0.218815434301 -1134.68471711418 -0.058454555155 -1134.69417108559 -0.009453971405 -1134.70553561862 -0.011364533036 -1134.70672008058 -0.001184461959 -1134.70677482964 -0.000054749055 -1134.70677768849 -0.000002858853 -1134.70677925144 -0.000001562947 -1134.70677954091 -0.000000289473 -1134.70677971331 -0.000000172404 -1134.70677979532 -0.000000082007 -1134.70677981436 -0.000000019042 -1134.70677981663 -0.000000002265 -1134.70677981708 -0.000000000449 -1134.70677981712 -0.000000000045 -1134.70677981712 -0.000000000003 -1134.70677982 27 1.129834501557e+03 -6.139305856169e+03 2.133192395378e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907383. IVT= 188914 IEndB= 188914 NGot= 939524096 MDV= 548272622 LenX= 548272622 LenY= 548216485 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= 27966 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397727694. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.33D-14 1.08D-09 XBig12= 6.58D+02 1.25D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.33D-14 1.08D-09 XBig12= 1.23D+03 8.00D+00. 90 vectors produced by pass 2 Test12= 1.33D-14 1.08D-09 XBig12= 2.33D+00 1.52D-01. 90 vectors produced by pass 3 Test12= 1.33D-14 1.08D-09 XBig12= 2.19D-03 4.25D-03. 83 vectors produced by pass 4 Test12= 1.33D-14 1.08D-09 XBig12= 7.93D-07 9.04D-05. 25 vectors produced by pass 5 Test12= 1.33D-14 1.08D-09 XBig12= 5.97D-11 6.34D-07. 3 vectors produced by pass 6 Test12= 1.33D-14 1.08D-09 XBig12= 1.67D-14 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 471 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.306 -20.157 214.091 -0.041 -0.022 88.318 528.156 -7.488 481.698 -0.243 -0.140 183.923 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2445.500S Fri Mar 2 10:00:36 2018 -18.84460 -18.84459 -18.81143 -18.81142 -18.81013 -18.81012 -18.78777 -14.22441 -14.22440 -10.10205 -10.01809 -10.01807 -9.99635 -9.99634 -9.95211 -9.95210 -9.95167 -9.95167 -9.94725 -9.94725 -9.94673 -9.94672 -1.12199 -1.12175 -1.07834 -1.01100 -0.97472 -0.96483 -0.96476 -0.83472 -0.82918 -0.75773 -0.75768 -0.73901 -0.71665 -0.67073 -0.65916 -0.63369 -0.59344 -0.58513 -0.57433 -0.54467 -0.53067 -0.50251 -0.50013 -0.48116 -0.48090 -0.47456 -0.47381 -0.46127 -0.45868 -0.45338 -0.44399 -0.44019 -0.42736 -0.42358 -0.41190 -0.40768 -0.39094 -0.37327 -0.36831 -0.36113 -0.36009 -0.35085 -0.34626 -0.30761 -0.29736 -0.27894 -0.27665 -0.27554 -0.27344 -0.27094 -0.26800 -0.26679 -0.25924 -0.25575 -0.24878 -0.24573 -0.14914 -0.14858 -0.07857 -0.07721 -0.06341 -0.06262 -0.04453 0.00496 0.03016 0.04872 0.06405 0.06681 0.09047 0.10252 0.10620 0.10849 0.11158 0.11866 0.12216 0.13057 0.13374 0.13607 0.15146 0.15844 0.16891 0.17599 0.18416 0.20376 0.20931 0.21811 0.22146 0.22890 0.22936 0.23636 0.24266 0.24316 0.24458 0.26482 0.26604 0.30142 0.30169 0.30469 0.30501 0.31814 0.31896 0.32946 0.33192 0.33457 0.33895 0.34567 0.34621 0.34918 0.35473 0.36052 0.36539 0.36983 0.37600 0.37829 0.38291 0.38856 0.40377 0.41717 0.44429 0.44500 0.45131 0.46299 0.47078 0.47629 0.48308 0.48829 0.50920 0.52173 0.53970 0.54697 0.56305 0.56518 0.57531 0.57607 0.57686 0.57698 0.59320 0.61129 0.61279 0.61752 0.62658 0.63027 0.64552 0.66555 0.66646 0.68237 0.69518 0.69558 0.71819 0.73350 0.76827 0.78663 0.80536 0.81649 0.83604 0.84804 0.85579 0.87358 0.87980 0.90693 0.91075 0.91378 0.93957 0.94773 0.95239 0.95360 0.96673 0.97119 1.01469 1.05670 1.05970 1.09855 1.09891 1.10404 1.12666 1.14567 1.18505 1.18881 1.25371 1.26227 1.35784 1.35842 1.37200 1.43041 1.43861 1.55203 1.57371 1.67778 1.71809 1.73576 1.77513 1.80005 22.21299 22.27448 22.36846 22.49533 22.50129 22.54045 22.54103 22.60404 22.60887 22.61947 22.62288 22.72780 22.72784 31.32840 31.33360 41.44057 41.44343 41.49440 41.52439 41.52477 41.55570 41.56233 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 28 29 30 O O O O O O O N N C C C C C C C C C C C C C H H H H H H H H -0.251284 -0.251267 -0.183002 -0.199950 -0.199966 -0.189527 -0.189644 0.026354 0.026432 0.306291 0.306308 0.271529 0.271692 -0.308586 -0.308695 -0.342737 -0.342860 -0.200690 -0.200691 -0.208394 -0.208393 0.253182 0.277486 0.277469 0.289887 0.289920 0.247643 0.247645 0.246924 0.246924 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 17 18 19 20 21 22 O O O O O O O N N C C C C C C C C C C C C C -0.251284 -0.251267 -0.183002 -0.199950 -0.199966 -0.189527 -0.189644 0.026354 0.026432 0.306291 0.306308 0.271529 0.271692 -0.031100 -0.031226 -0.052849 -0.052941 0.046953 0.046954 0.038529 0.038532 0.253182 0.00000 2.19528845e-03 1.26626229e-03 -1.53981891e-01 2.52306053e+02 -2.01572791e+01 2.14091365e+02 -4.12492112e-02 -2.20099324e-02 8.83176801e+01 -1.4127 -0.0005 0.0004 0.0006 3.8463 4.2907 9.5617 12.3510 27.7799 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 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|A|A|A|A|A|A|A|A|A 5.6823 12.2042 27.7702 42.4957 64.3530 87.7635 96.4226 125.6906 132.0833 168.4883 204.5452 242.7465 257.5438 260.0161 273.2907 344.2626 362.9596 383.6103 409.9465 426.9854 429.4343 491.9653 510.1108 519.9916 538.6737 545.2370 622.5645 622.7141 641.2143 646.0093 651.1875 663.9296 672.7256 717.6455 739.5408 755.7669 771.1360 784.7785 787.0713 818.4900 821.0848 888.1728 889.4326 934.4229 975.0616 975.3914 1000.7069 1000.7707 1031.8349 1032.5094 1060.2702 1069.2609 1101.7116 1135.6507 1135.6707 1170.4001 1171.7360 1188.9242 1201.9584 1214.9523 1223.8384 1262.6050 1263.9028 1365.4463 1365.9977 1392.4785 1393.3918 1438.9043 1439.3899 1464.7530 1467.2012 1586.8062 1587.6969 1604.3117 1605.0535 1690.1087 3151.8426 3151.8524 3167.0632 3167.1212 3180.1287 3180.1482 3188.7623 3188.7742 8.4079 9.1679 12.6702 6.4857 11.0284 9.6643 5.2279 9.0022 5.6912 9.4766 7.4209 10.1661 5.9058 10.0135 6.6537 9.6145 11.3977 10.8219 8.0620 3.7467 3.9916 5.1296 4.0171 6.5847 6.8802 7.5999 6.8288 9.9308 6.5754 6.4714 7.2861 5.3679 5.1526 4.4641 5.0399 8.9301 4.0097 1.9020 1.3938 7.1531 4.7086 1.4228 1.5046 8.6209 1.3687 1.3789 1.3418 1.3416 2.5002 2.4808 3.7912 3.1479 9.5549 1.7701 1.8508 1.2358 1.1481 2.2825 5.2008 8.9078 3.9242 1.5234 1.6085 8.0098 7.5756 8.7185 8.8945 2.4283 2.4455 2.6552 2.7532 7.3216 7.3259 6.8078 6.7689 12.8828 1.0872 1.0872 1.0915 1.0914 1.0955 1.0955 1.0992 1.0992 0.0002 0.0008 0.0058 0.0069 0.0269 0.0439 0.0286 0.0838 0.0585 0.1585 0.1829 0.3529 0.2308 0.3989 0.2928 0.6714 0.8847 0.9383 0.7983 0.4025 0.4337 0.7315 0.6159 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