Gaussian 09 GINC-KIMIK2024 CBGUSER 000250235 EM64L-G09RevD.01 10-Feb-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 405.27080959999967 0 1 AuxInfo=1/0/N:13,15,14,16,17,18,19,21,20,22,27,28,25,26,30,10,11,12,23,24,29,31,1,2,3,6,7,8,4,5,9/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)(16,17)(19,20)(23,24)(26,27)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.2,27.2,28.2,31.2/rA:48FFFNNN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;;s8;;;;s10;s11;s10;s11;s12;s12;s13;s14;s15;s16;s1s19s21;s2s20s22;s6s10;s7s11;s17;s18;s3s27s28;s8s12;s4s5s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s25;s26;s27;s28;s30;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11975.inp" -scrdir="/scratch/" chk=000250235.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 000250235 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 19 19 19 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 3 4 4 4 5 5 5 6 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 25 26 27 27 28 28 30 23 24 29 6 31 47 7 31 48 25 26 9 30 31 13 15 25 14 16 26 17 18 30 19 32 20 33 21 34 22 35 27 36 28 37 23 38 24 39 23 40 24 41 42 43 29 44 29 45 46 1.3337 1.3344 1.334 1.3623 1.4411 1.0316 1.3661 1.419 1.0313 1.309 1.3081 1.3789 1.309 1.3283 1.4072 1.4092 1.4736 1.4082 1.408 1.4747 1.4089 1.4071 1.4751 1.3959 1.0915 1.3954 1.0955 1.3948 1.0906 1.3956 1.0899 1.3949 1.0913 1.3961 1.0921 1.3976 1.0894 1.3978 1.0893 1.3988 1.0895 1.3982 1.0888 1.101 1.0997 1.3987 1.0892 1.3975 1.0889 1.1042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 6 6 31 7 7 31 4 5 9 8 13 13 15 14 14 16 17 17 18 10 10 19 11 11 20 10 10 21 11 11 22 12 12 27 12 12 28 13 13 23 14 14 24 15 15 23 16 16 24 1 1 19 2 2 20 6 6 10 7 7 11 17 17 29 18 18 29 3 3 27 8 8 12 4 4 5 4 4 4 5 5 5 6 7 8 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 47 47 31 48 48 25 26 30 31 15 25 25 16 26 26 18 30 30 19 32 32 20 33 33 21 34 34 22 35 35 27 36 36 28 37 37 23 38 38 24 39 39 23 40 40 24 41 41 19 21 21 20 22 22 10 42 42 11 43 43 29 44 44 29 45 45 27 28 28 12 46 46 5 9 9 120.4428 122.6974 116.8597 118.9483 122.705 118.3466 119.1485 118.4276 114.515 118.0492 119.6842 122.1044 118.2114 119.8253 121.7048 118.4699 119.6494 118.2704 122.0803 120.6111 119.8104 119.5784 120.5008 119.6357 119.8634 120.6253 120.1445 119.2302 120.5542 120.208 119.2377 120.6755 120.0151 119.3095 120.6591 119.6221 119.7188 118.0522 120.7395 121.2083 118.0502 120.6606 121.2893 118.0179 120.7842 121.1978 117.9845 120.7767 121.2388 118.5325 118.4584 123.0092 118.5205 118.3945 123.085 119.5975 125.1955 115.207 118.6156 126.0311 115.3533 117.9469 120.8104 121.2427 117.979 120.7735 121.2475 118.4223 118.4874 123.0902 119.651 124.6583 115.6907 114.9841 123.9267 121.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 31 47 6 6 47 47 31 48 7 7 48 48 4 4 5 5 30 9 9 8 8 15 15 25 25 13 13 25 25 13 13 15 15 16 16 26 26 14 14 26 26 14 14 16 16 18 18 30 30 17 17 30 30 17 17 18 18 10 10 32 32 11 11 33 33 10 10 34 34 11 11 35 35 12 12 36 36 12 12 37 37 13 13 38 38 14 14 39 39 15 15 40 40 16 16 41 41 17 17 44 44 18 18 45 45 4 4 4 4 4 4 5 5 5 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 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 20 20 20 20 21 21 21 21 22 22 22 22 27 27 27 27 28 28 28 28 6 6 31 31 31 31 7 7 31 31 31 31 25 25 26 26 9 30 30 31 31 13 13 13 13 15 15 15 15 25 25 25 25 14 14 14 14 16 16 16 16 26 26 26 26 17 17 17 17 18 18 18 18 30 30 30 30 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 27 27 27 27 28 28 28 28 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 29 29 29 29 29 29 29 29 25 25 5 9 5 9 26 26 4 9 4 9 10 42 11 43 31 12 46 4 5 19 32 19 32 21 34 21 34 6 42 6 42 20 33 20 33 22 35 22 35 7 43 7 43 27 36 27 36 28 37 28 37 8 46 8 46 23 38 23 38 24 39 24 39 23 40 23 40 24 41 24 41 29 44 29 44 29 45 29 45 1 21 1 21 2 22 2 22 1 19 1 19 2 20 2 20 3 28 3 28 3 27 3 27 179.9682 0.0409 0.0182 -179.9726 179.9497 -0.0412 -179.9663 -0.0844 179.9021 -0.1068 0.0151 -179.9938 179.9861 -0.0102 -179.9842 0.0155 -179.9834 179.9876 0.0114 0.0176 -179.9727 -0.0002 179.9999 179.9997 -0.0002 0.0002 -179.9999 -179.9998 0.0001 -0.0023 179.9943 179.9977 -0.0057 0.0006 -179.9989 -179.9997 0.0009 -0.0005 179.9994 179.9997 -0.0004 0.0061 -179.9936 -179.9941 0.0061 0.0004 -180.0 -179.9991 0.0005 -0.0004 -180.0 179.9991 -0.0005 -179.9805 -0.0022 0.02 179.9984 0.0001 -179.9999 -179.9999 0.0 -0.0002 -180.0 179.9993 -0.0005 -0.0001 179.9999 180.0 0.0 0.0001 180.0 -179.9998 0.0001 -0.0002 179.9998 -179.9999 0.0002 0.0003 -179.9998 179.9999 -0.0002 179.9999 0.0 -0.0001 -180.0 179.9999 -0.0002 -0.0003 179.9996 -179.9999 0.0 0.0001 -179.9999 -179.9999 0.0002 0.0003 -179.9996 -179.9999 0.0001 0.0001 -180.0 179.9998 -0.0001 -0.0001 179.9999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 288 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 48 48 48 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= 24310 NPrTT= 126955 LenC2= 16313 LenP2D= 48436. LDataN: DoStor=T MaxTD1= 2 Len= 12 GSVD: received Info= 1 from GESDD. NBasis= 344 RedAO= T EigKep= 6.26D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01096 0.01100 0.01116 0.01148 0.01401 0.01440 0.01553 0.01574 0.01599 0.01706 0.01713 0.01715 0.01718 0.01742 0.01743 0.01747 0.01793 0.01999 0.02001 0.02002 0.02056 0.02057 0.02057 0.02072 0.02072 0.02072 0.02105 0.02105 0.02106 0.02112 0.02114 0.02115 0.02123 0.02123 0.02124 0.02132 0.02132 0.02132 0.02135 0.02136 0.02136 0.02640 0.02895 0.02896 0.02907 0.14331 0.15586 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16050 0.16077 0.19980 0.21717 0.22000 0.22000 0.22000 0.22004 0.22008 0.22088 0.22390 0.22985 0.22987 0.23465 0.24000 0.24002 0.24847 0.24908 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25003 0.25324 0.26833 0.32441 0.33237 0.33540 0.33696 0.34183 0.34560 0.34589 0.34646 0.34684 0.34759 0.34838 0.34874 0.34888 0.34904 0.34930 0.34949 0.35197 0.35248 0.36132 0.40107 0.41259 0.41275 0.41359 0.41692 0.41698 0.41713 0.42330 0.42835 0.43042 0.44781 0.44791 0.44808 0.45101 0.45239 0.45264 0.46018 0.46034 0.46041 0.46380 0.46406 0.48500 0.51425 0.52134 0.52518 0.52933 0.58515 0.58619 0.64653 0.64943 0.66193 0.79768 RFO step: Lambda=-5.53197343D-07. 1 2 0.00066945 0.00000022 0.00000006 0.00000001 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 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.66046 2.66337 2.66318 2.59561 2.63776 1.95602 2.59820 2.61703 1.95360 2.49534 2.49202 2.69018 2.49299 2.52935 2.69539 2.69112 2.76749 2.69560 2.68832 2.77137 2.69229 2.69610 2.76800 2.65747 2.06704 2.65711 2.06767 2.66382 2.07185 2.66581 2.07235 2.66433 2.07152 2.65798 2.06742 2.66284 2.06709 2.66308 2.06706 2.65534 2.06639 2.65497 2.06661 2.09077 2.09643 2.65536 2.06659 2.66263 2.06735 2.08546 2.10966 2.19782 1.97571 2.11699 2.15568 2.01052 2.06179 2.04405 1.97077 1.91964 2.07259 2.13646 2.07414 2.07782 2.11907 2.08629 2.07041 2.07399 2.13878 2.10885 2.07643 2.09790 2.10558 2.06824 2.10936 2.11438 2.08768 2.08112 2.11132 2.08977 2.08209 2.11577 2.08330 2.08412 2.11047 2.07273 2.09999 2.06668 2.12542 2.09109 2.06660 2.12438 2.09220 2.06094 2.12602 2.09622 2.06041 2.12653 2.09624 2.06844 2.07182 2.14293 2.06838 2.07017 2.14463 2.12987 2.11398 2.03933 2.10549 2.13625 2.04145 2.06016 2.12645 2.09657 2.06582 2.12684 2.09053 2.07173 2.06773 2.14373 2.13923 2.08326 2.06069 1.99948 2.13656 2.14714 -3.14159 0.00000 0.00001 -3.14158 -3.14158 0.00002 3.14159 0.00000 3.14158 -0.00002 -0.00002 3.14157 3.14159 0.00000 -3.14159 0.00000 -3.14157 3.14159 0.00000 0.00001 -3.14158 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00002 3.14157 3.14157 -0.00003 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00003 -3.14156 -3.14157 0.00003 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -3.14157 0.00002 0.00002 -3.14157 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 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0.00049 -0.00028 -0.00014 0.00011 0.00004 -0.00002 0.00001 -0.00002 -0.00002 -0.00004 -0.00005 0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00005 0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 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 2.66027 2.66316 2.66298 2.59560 2.63739 1.95595 2.59842 2.61702 1.95338 2.49534 2.49197 2.69070 2.49267 2.52938 2.69530 2.69108 2.76778 2.69552 2.68829 2.77164 2.69219 2.69598 2.76831 2.65753 2.06705 2.65716 2.06767 2.66389 2.07186 2.66590 2.07237 2.66441 2.07154 2.65806 2.06742 2.66286 2.06708 2.66309 2.06705 2.65532 2.06638 2.65495 2.06659 2.09070 2.09639 2.65536 2.06658 2.66262 2.06733 2.08544 2.10975 2.19799 1.97545 2.11685 2.15554 2.01080 2.06237 2.04469 1.97027 1.91919 2.07271 2.13640 2.07407 2.07793 2.11906 2.08619 2.07060 2.07389 2.13870 2.10878 2.07639 2.09801 2.10552 2.06825 2.10941 2.11435 2.08768 2.08115 2.11129 2.08978 2.08212 2.11569 2.08333 2.08416 2.11039 2.07277 2.10002 2.06665 2.12544 2.09110 2.06657 2.12440 2.09221 2.06086 2.12602 2.09631 2.06033 2.12652 2.09634 2.06838 2.07178 2.14302 2.06831 2.07015 2.14472 2.12984 2.11416 2.03919 2.10549 2.13645 2.04124 2.06009 2.12643 2.09667 2.06575 2.12685 2.09058 2.07167 2.06767 2.14385 2.13902 2.08375 2.06041 1.99934 2.13667 2.14718 3.14158 0.00001 -0.00001 3.14158 3.14156 -0.00003 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 3.14157 -3.14158 0.00000 -0.00002 3.14157 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00002 3.14158 3.14158 -0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00002 -3.14158 -3.14158 0.00001 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -3.14158 0.00002 0.00001 -3.14158 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000216 0.000039 0.002487 0.000669 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.646407e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 3 4 4 4 5 5 5 6 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 25 26 27 27 28 28 30 23 24 29 6 31 47 7 31 48 25 26 9 30 31 13 15 25 14 16 26 17 18 30 19 32 20 33 21 34 22 35 27 36 28 37 23 38 24 39 23 40 24 41 42 43 29 44 29 45 46 1.4079 1.4094 1.4093 1.3735 1.3958 1.0351 1.3749 1.3849 1.0338 1.3205 1.3187 1.4236 1.3192 1.3385 1.4263 1.4241 1.4645 1.4265 1.4226 1.4665 1.4247 1.4267 1.4648 1.4063 1.0938 1.4061 1.0942 1.4096 1.0964 1.4107 1.0966 1.4099 1.0962 1.4065 1.094 1.4091 1.0939 1.4092 1.0938 1.4051 1.0935 1.4049 1.0936 1.1064 1.1094 1.4052 1.0936 1.409 1.094 1.1036 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 6 6 31 7 7 31 4 5 9 8 13 13 15 14 14 16 17 17 18 10 10 19 11 11 20 10 10 21 11 11 22 12 12 27 12 12 28 13 13 23 14 14 24 15 15 23 16 16 24 1 1 19 2 2 20 6 6 10 7 7 11 17 17 29 18 18 29 3 3 27 8 8 12 4 4 5 4 4 4 5 5 5 6 7 8 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 47 47 31 48 48 25 26 30 31 15 25 25 16 26 26 18 30 30 19 32 32 20 33 33 21 34 34 22 35 35 27 36 36 28 37 37 23 38 38 24 39 39 23 40 40 24 41 41 19 21 21 20 22 22 10 42 42 11 43 43 29 44 44 29 45 45 27 28 28 12 46 46 5 9 9 120.8745 125.9257 113.1998 121.2944 123.5114 115.1942 118.1317 117.1152 112.9165 109.9874 118.7505 122.4102 118.8393 119.0505 121.414 119.5355 118.6258 118.831 122.5433 120.8284 118.971 120.2006 120.641 118.5014 120.8576 121.1452 119.6154 119.2394 120.9699 119.735 119.2951 121.2248 119.3641 119.4112 120.9211 118.7585 120.3204 118.4119 121.7774 119.8108 118.4074 121.7181 119.8745 118.0832 121.812 120.1048 118.0529 121.8413 120.1058 118.5128 118.7064 122.7809 118.5096 118.612 122.8784 122.0327 121.1223 116.845 120.6355 122.398 116.9665 118.0386 121.8366 120.1248 118.3629 121.8588 119.7783 118.7011 118.4721 122.8268 122.5687 119.3623 118.069 114.562 122.4159 123.022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 31 47 6 6 47 47 31 48 7 7 48 48 4 4 5 5 30 9 9 8 8 15 15 25 25 13 13 25 25 13 13 15 15 16 16 26 26 14 14 26 26 14 14 16 16 18 18 30 30 17 17 30 30 17 17 18 18 10 10 32 32 11 11 33 33 10 10 34 34 11 11 35 35 12 12 36 36 12 12 37 37 13 13 38 38 14 14 39 39 15 15 40 40 16 16 41 41 17 17 44 44 18 18 45 4 4 4 4 4 4 5 5 5 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 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 20 20 20 20 21 21 21 21 22 22 22 22 27 27 27 27 28 28 28 6 6 31 31 31 31 7 7 31 31 31 31 25 25 26 26 9 30 30 31 31 13 13 13 13 15 15 15 15 25 25 25 25 14 14 14 14 16 16 16 16 26 26 26 26 17 17 17 17 18 18 18 18 30 30 30 30 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 27 27 27 27 28 28 28 28 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 29 29 29 29 29 29 29 25 25 5 9 5 9 26 26 4 9 4 9 10 42 11 43 31 12 46 4 5 19 32 19 32 21 34 21 34 6 42 6 42 20 33 20 33 22 35 22 35 7 43 7 43 27 36 27 36 28 37 28 37 8 46 8 46 23 38 23 38 24 39 24 39 23 40 23 40 24 41 24 41 29 44 29 44 29 45 29 45 1 21 1 21 2 22 2 22 1 19 1 19 2 20 2 20 3 28 3 28 3 27 3 180.0001 -0.0002 0.0006 180.0007 180.0009 0.0009 -180.0004 -0.0002 179.9992 -0.0009 -0.001 -180.0011 -180.0004 -0.0002 180.0001 -0.0002 180.0015 -180.0002 -0.0001 0.0004 180.0005 -0.0001 179.9998 -180.0 -0.0001 0.0001 -179.9999 180.0 0.0 -0.0014 179.9984 179.9988 -0.0015 0.0001 -180.0001 180.0 -0.0001 -0.0001 180.0 -180.0 0.0001 0.0016 -179.9981 -179.9984 0.0018 -0.0001 179.9999 179.9999 0.0 0.0001 -179.9999 -179.9999 0.0001 -179.9988 0.0011 0.0012 -179.9988 0.0 179.9999 -179.9999 0.0 0.0 -179.9999 180.0001 0.0002 0.0 -180.0 180.0 0.0 0.0 -179.9999 -180.0 0.0 0.0 -180.0 180.0 0.0 0.0 -180.0 180.0 0.0 180.0 0.0 0.0001 -179.9999 -179.9999 0.0 0.0 179.9999 -180.0 0.0 0.0 180.0 179.9999 0.0 -0.0001 180.0 180.0 0.0001 0.0 -179.9999 180.0 -0.0001 -0.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 405.27080959999967 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12.023540 12.688995 10.554328 3.442330 13.764956 1.089516 13.416283 2.173112 14.195773 4.638348 10.002149 13.369619 11.342597 12.723498 10.779737 8.222626 4.997636 12.159919 2.485015 11.464901 13.332962 9.462675 4.338852 14.536346 0.000000 12.838855 2.608793 15.599134 9.350585 6.938919 9.387139 5.787877 9.736190 8.394073 10.927899 3.425532 11.549399 10.055366 3.906621 12.311596 2.165197 12.090753 12.516725 10.702557 3.442294 12.863344 1.088783 12.098547 2.172441 10.600860 4.641552 13.480994 13.869066 14.279277 10.094515 8.180920 8.969372 5.002103 13.045128 2.485086 11.511646 12.287706 10.231602 4.339136 13.949628 0.000000 6.103846 12.443286 9.247071 2.623245 4.771621 2.141743 6.125162 4.869119 4.977432 2.183006 8.393528 6.601930 3.467888 8.949545 2.620158 9.382088 8.009669 5.970740 4.617778 10.343244 4.013730 10.723252 4.796191 11.121513 1.101007 6.963097 8.761986 6.927875 8.257250 6.109522 4.060744 3.829749 8.405037 2.350651 9.216445 8.640114 4.894551 5.587897 10.897741 4.693028 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2.262897 1.338476 4.845676 4.825646 4.703943 5.187044 5.137372 6.072837 6.062856 5.921707 5.076695 6.579141 6.526293 7.306898 7.287006 7.488231 7.448541 3.597053 3.580633 7.164025 6.472959 7.363108 3.442467 0.000000 4.589531 10.590191 12.253435 3.943666 4.047469 2.622596 5.116717 6.493895 5.909456 2.177683 6.511346 8.792279 1.093833 7.645600 3.440886 6.946408 10.161966 8.623928 2.172931 8.936117 3.933336 8.347120 3.416743 9.211686 2.755294 5.132649 11.219827 9.833332 11.040559 7.804494 4.571936 0.000000 12.206445 4.597531 11.335121 5.874393 3.869643 6.530992 2.550537 5.512873 4.186531 8.803514 2.172902 7.193477 8.594929 1.094165 10.181657 3.439332 7.729543 8.255511 9.785644 2.180012 11.217880 3.935382 11.009390 3.421231 7.845713 2.728414 9.136343 9.584845 9.943683 5.768089 4.496574 7.619831 0.000000 4.583360 14.320186 10.479223 4.858178 6.688001 4.011036 8.056779 6.874684 7.205220 2.184761 10.107970 8.337655 3.448026 10.925015 1.096377 10.874281 9.735515 7.486395 3.928658 12.320630 2.167701 12.280514 3.408628 12.910941 2.692550 8.641447 10.323438 8.215355 9.615003 8.037999 6.222175 4.348037 10.537933 0.000000 10.380060 4.585111 14.701187 7.126931 4.875693 6.907688 4.023122 8.245969 6.851603 8.323459 2.184944 10.494034 7.439685 3.450780 9.713870 1.096643 11.383418 11.187366 8.136046 3.930700 10.273032 2.169470 9.539279 3.409600 8.060788 2.708886 12.773238 12.593534 13.295092 9.041303 6.229864 6.350973 4.344865 10.468004 0.000000 14.290490 11.440365 4.586317 6.584118 7.164345 7.956135 7.243407 4.006440 4.787313 10.075001 8.998515 2.182445 10.879532 8.275337 10.861289 10.415636 1.096201 3.445850 12.277373 9.118979 12.265049 11.112783 12.882643 10.501135 8.610989 8.505109 2.169663 3.928571 3.409430 2.688642 6.057617 10.490890 7.182110 10.469239 11.072371 0.000000 10.630052 12.733416 4.591731 3.985191 5.865043 5.080884 6.750159 2.635495 4.032153 6.546419 9.119262 2.175857 7.680103 9.063565 6.988541 10.449222 3.439341 1.094031 8.972811 10.322358 8.388375 11.570162 9.252396 11.480148 5.159852 8.017160 3.933447 2.174613 3.417362 2.754854 4.484184 7.662052 8.142656 6.394900 10.701237 4.344079 0.000000 2.640709 12.275187 14.422130 6.394250 6.524580 5.028989 7.473179 8.968949 8.440516 3.464760 8.470263 11.197369 2.189587 9.746853 3.925758 8.577290 12.591485 10.890724 1.093857 10.930994 3.450087 9.900193 2.171331 10.968179 4.718860 7.237580 13.582663 12.006718 13.285163 10.286432 7.103704 2.532599 9.882486 5.022099 7.753252 12.974990 9.869690 0.000000 14.367755 2.642754 13.281463 8.414052 6.338960 9.016109 4.974327 7.918694 6.662796 11.214031 3.462663 9.309251 10.865809 2.188779 12.614636 3.927525 9.588958 10.501216 11.957794 1.093840 13.580491 3.451221 13.251036 2.172112 10.335978 4.708366 10.952943 11.762218 11.934529 7.967604 7.038836 9.834364 2.542375 13.026927 5.024136 8.846302 10.512887 11.910372 0.000000 2.645657 15.595453 12.943801 6.987799 8.411658 5.866969 9.714763 9.240035 9.384013 3.467936 11.457062 10.836494 3.932755 12.474523 2.192681 11.970972 12.242031 10.008055 3.452469 13.823930 1.093489 13.373338 2.170605 14.205694 4.678266 10.025052 12.845150 10.716898 12.120766 10.456134 8.253859 5.026581 12.262483 2.521733 11.363083 12.948764 8.916287 4.337003 14.645392 0.000000 12.839938 2.644504 16.235172 9.317796 6.986515 9.278703 5.856859 10.002209 8.578821 10.827177 3.466138 12.030099 9.964052 3.934705 12.225715 2.194035 12.706997 12.919481 10.637759 3.453328 12.797093 1.093602 12.044429 2.170533 10.485754 4.688463 14.116902 14.306115 14.829219 10.568286 8.241549 8.875023 5.028775 12.955412 2.524380 12.206236 12.584414 10.201829 4.337843 13.886778 0.000000 6.236297 12.451854 8.839070 2.553648 4.657188 2.116125 6.023838 4.489869 4.833460 2.198230 8.268810 6.129268 3.499587 8.903105 2.663775 9.228736 7.550268 5.479434 4.661114 10.309185 4.071877 10.598655 4.853582 11.050199 1.106387 6.825965 8.296179 6.448858 7.788347 5.686801 3.948088 3.846114 8.393782 2.396445 9.017298 8.200256 4.399122 5.641743 10.923325 4.769894 11.394531 0.000000 8.768109 6.249598 12.606969 4.722369 2.555957 4.499507 2.130134 6.095464 4.778595 6.107728 2.203869 8.460645 5.432038 3.496852 7.526288 2.682483 9.500571 8.997607 6.383660 4.663726 8.254295 4.091038 7.729538 4.864138 5.691310 1.109385 10.845621 10.400339 11.216369 7.054765 3.940125 4.348808 3.824445 8.192287 2.423706 9.358608 8.420353 6.271489 5.641207 9.345907 4.794450 6.614448 0.000000 15.621302 13.949203 2.646776 8.321645 9.344737 9.642417 9.603742 5.872238 6.956750 11.469806 11.478632 3.469687 12.474236 10.795617 12.008301 12.899791 2.193273 3.932800 13.829545 11.640864 13.411598 13.630193 14.230138 13.025442 10.030169 10.896255 1.093595 3.452981 2.170916 4.679582 8.105518 12.257755 9.703312 11.415102 13.515545 2.525222 5.026812 14.641786 11.341100 13.936720 14.723230 9.387006 11.682790 0.000000 12.373503 15.034766 2.640081 6.474227 8.399824 7.460492 9.246188 5.044772 6.468041 8.550417 11.582005 3.466792 9.821523 11.418321 8.676102 12.935814 3.925964 2.190790 11.013703 12.612449 10.001972 14.013935 11.063808 13.834192 7.297171 10.528996 3.450269 1.093993 2.170992 4.722224 7.017363 9.956749 10.440990 7.859562 13.222805 5.022148 2.536331 11.988976 12.689763 10.310060 15.046861 6.353700 10.955580 4.337077 0.000000 12.369043 9.572573 6.256210 4.535687 4.774953 5.891555 4.836456 2.094278 2.439832 8.188351 6.707387 2.210125 8.812057 6.148367 9.164239 8.129974 2.685117 3.508266 10.218255 7.170167 10.529645 8.941931 10.970253 8.491540 6.755894 6.113071 4.093327 4.674411 4.871327 1.103580 3.761920 8.304450 5.080492 8.966313 8.722929 2.415848 3.845919 10.825707 7.107517 11.331979 10.028089 6.583986 6.945303 4.792929 5.653706 0.000000 8.302375 10.845679 7.541744 1.035081 3.247943 2.150894 4.432793 2.106629 2.527419 4.086816 6.845539 4.082086 4.962213 7.166608 4.971037 8.036317 5.491002 3.868028 6.336477 8.546944 6.347954 9.297929 6.894538 9.487682 2.623826 5.540139 6.464814 5.141927 6.285377 3.365276 2.039142 4.771462 6.472201 4.800884 8.100388 5.988730 2.977500 7.122470 9.008467 7.135342 10.226768 2.404984 5.714649 7.519528 5.445634 4.196657 0.000000 7.610526 8.243033 10.716860 2.428260 1.033798 2.188707 2.128051 4.306912 3.280086 4.171471 4.030579 6.749522 3.942216 4.887972 5.580516 4.929679 7.970116 7.029097 5.208327 6.264574 6.548974 6.303007 6.360494 6.833767 3.455749 2.565737 9.212986 8.401491 9.368150 5.486739 2.050734 3.042720 4.676287 6.083672 4.778077 8.065369 6.315711 5.497259 7.044568 7.604943 7.100254 4.299097 2.354398 10.155703 8.840863 5.709595 3.453851 0.000000 0.0768737 0.0660613 0.0355293 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= 301 302 303 307 309 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 24310 NPrTT= 126955 LenC2= 16214 LenP2D= 48144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 6.72D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 300 301 301 301 302 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1474.26483924212 -1474.38857082722 -0.123731585103 -1474.46462221514 -0.076051387914 -1473.82702197890 0.637600236237 -1474.59924513523 -0.772223156326 -1474.64806355028 -0.048818415058 -1474.65193327687 -0.003869726583 -1474.65236876125 -0.000435484380 -1474.65240113725 -0.000032376006 -1474.65240817119 -0.000007033940 -1474.65235802730 0.000050143895 -1474.65236622004 -0.000008192744 -1474.65236034500 0.000005875037 -1474.65236696238 -0.000006617376 -1474.65236720161 -0.000000239224 -1474.65236720484 -0.000000003238 -1474.65236720486 -0.000000000019 -1474.65236720495 -0.000000000089 -1474.65236720 18 1.468874715750e+03 -8.475952009263e+03 3.018391952119e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377782 IEndB= 377782 NGot= 939524096 MDV= 939281635 LenX= 939281635 LenY= 939162858 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.73226947e-01 1.30394096e+00 -2.61131599e-05 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 9 9 9 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021477695 0.054960619 0.000000571 -0.039529179 -0.044313721 -0.000030090 0.057702612 -0.015322204 -0.000024583 -0.012167873 -0.025415376 0.000051901 0.023781590 0.000227779 -0.000077446 -0.005576521 -0.005405585 -0.000011110 0.004333893 -0.000416596 0.000035537 0.008463241 0.020070324 -0.000011956 -0.030951207 -0.002592515 0.000020957 0.011321138 -0.016777459 0.000003041 0.009371552 0.017014212 0.000004370 -0.021949677 0.001806547 0.000021732 -0.009956996 -0.003890854 0.000003314 0.011570417 -0.007278450 -0.000002787 0.005647850 -0.000285954 -0.000001002 -0.002401545 0.004505927 0.000001541 -0.003834960 -0.005504794 0.000003015 0.003667684 0.011383101 0.000001230 -0.004064355 -0.005256650 0.000001340 0.005961256 -0.000957717 0.000000187 0.003901626 0.002907938 -0.000001500 -0.003935513 0.002509364 0.000001821 0.015794003 -0.032668163 -0.000000802 0.022130805 0.028810837 0.000019041 -0.005820877 0.017682981 -0.000002102 -0.009788468 -0.013236002 -0.000011324 -0.000415594 -0.004649807 -0.000001805 -0.002503135 0.006165541 0.000001410 -0.035830387 0.006672821 0.000015284 0.017304333 -0.010023787 -0.000036834 0.009362159 0.015981812 0.000007780 0.000622336 -0.002132451 -0.000000325 -0.000511641 0.002831814 0.000001124 0.003714296 -0.001409205 -0.000000661 -0.000644469 0.004559761 0.000002480 -0.003043569 -0.001637269 0.000001234 -0.002435634 0.000265511 0.000000974 -0.002418581 0.003173400 0.000000174 -0.001694446 -0.003683788 -0.000002219 -0.000484886 0.003894151 -0.000000347 -0.003803456 -0.002202548 -0.000001618 0.002973724 -0.005993808 -0.000001589 0.002372482 0.007268531 0.000010023 0.003563513 -0.002184510 -0.000001963 0.004388194 0.000309899 -0.000001467 -0.005733884 0.005128258 0.000009099 -0.002310850 -0.005719550 -0.000006535 0.005336697 0.000827634 0.000010885 0.057702612 0.012130391 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1474.67720070361 -1474.67719297240 0.000007731208 -1474.67718207005 0.000010902348 -1474.67721797059 -0.000035900543 -1474.67722176089 -0.000003790293 -1474.67721961433 0.000002146551 -1474.67722516177 -0.000005547434 -1474.67722545316 -0.000000291396 -1474.67722545536 -0.000000002200 -1474.67722545558 -0.000000000217 -1474.67722545559 -0.000000000014 -1474.67722545558 0.000000000013 -1474.67722546 12 1.467787514950e+03 -8.438758035241e+03 3.000296099375e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377782 IEndB= 377782 NGot= 939524096 MDV= 939281635 LenX= 939281635 LenY= 939162858 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13099 0.86132 1.02631 0.91644 1.39824 1.12452 1.39288 0.48411 0.35757 0.50698 1.13099 0.86133 1.02597 0.91656 1.24910 1.27369 1.39310 0.41625 0.42793 0.50802 1.13099 0.86133 1.02600 0.91650 1.10428 1.41854 1.39305 0.34987 0.49427 0.50795 1.15909 0.83118 0.82601 0.73708 1.01087 0.90534 1.19546 0.20918 0.07776 0.45073 1.15909 0.83117 0.82890 0.72559 0.94571 0.97050 1.19864 0.12328 0.15748 0.45516 1.15978 0.83025 0.88815 0.76723 1.15638 0.85344 0.88557 0.26094 -0.06837 0.29160 1.15988 0.83011 0.90073 0.77762 0.92873 1.07513 0.86364 -0.02767 0.18797 0.26215 1.15984 0.83022 0.89045 0.79147 0.89033 1.12327 0.86444 0.04126 0.22671 0.31981 1.15993 0.83009 0.90112 0.79828 0.86334 1.04746 0.94993 0.02044 0.19778 0.32043 1.17436 0.81402 0.75792 0.41035 0.91782 0.90393 0.78768 -0.30710 -0.13683 0.21097 1.17436 0.81401 0.75843 0.41146 0.91107 0.91091 0.78631 -0.19504 -0.24451 0.21208 1.17436 0.81400 0.75797 0.41462 0.90897 0.91713 0.78256 -0.13160 -0.29686 0.21546 1.17438 0.81405 0.75347 0.55219 0.92374 0.93319 0.75142 0.08871 0.11599 0.22906 1.17439 0.81404 0.75467 0.56495 0.96058 0.90524 0.74044 0.16273 0.04112 0.21790 1.17439 0.81407 0.75299 0.55347 0.93820 0.91240 0.75670 0.14618 0.05124 0.24942 1.17439 0.81407 0.75248 0.55148 0.91235 0.93722 0.75842 0.02778 0.17540 0.25245 1.17440 0.81406 0.75397 0.55458 0.92393 0.92921 0.75113 0.10959 0.08455 0.24610 1.17439 0.81404 0.75412 0.55000 0.91169 0.94625 0.74788 0.05685 0.15267 0.22927 1.17435 0.81414 0.75100 0.54367 0.94144 0.91085 0.77807 0.15729 0.03431 0.25086 1.17435 0.81413 0.75069 0.54551 0.89832 0.95446 0.77791 0.02004 0.16984 0.25340 1.17434 0.81415 0.75081 0.54233 0.91106 0.94028 0.78143 0.08548 0.11646 0.24761 1.17434 0.81416 0.75029 0.54050 0.95091 0.89813 0.78428 0.16313 0.03956 0.25060 1.17455 0.81400 0.78375 0.31853 0.94604 0.70135 0.83131 -0.09238 0.00554 0.19409 1.17455 0.81400 0.78380 0.31965 0.81199 0.83415 0.83151 -0.03613 -0.05151 0.19535 1.17433 0.81416 0.76198 0.52928 0.91671 0.89394 0.79942 0.21996 0.04145 0.23541 1.17434 0.81414 0.76391 0.51686 0.87380 0.93577 0.79732 0.04835 0.21837 0.24351 1.17434 0.81415 0.75046 0.54177 0.91581 0.93479 0.78243 0.05637 0.14541 0.25023 1.17435 0.81414 0.75054 0.54176 0.93625 0.91450 0.78041 0.09574 0.09594 0.25420 1.17455 0.81400 0.78379 0.31966 0.68165 0.96430 0.83178 0.01149 -0.09807 0.19509 1.17441 0.81407 0.77034 0.52488 0.92883 0.90615 0.75199 0.11147 0.17757 0.21356 1.17435 0.81452 0.79405 0.11111 0.84431 0.88128 0.83147 0.00177 0.09877 0.17195 0.51348 0.23445 0.50967 0.20363 0.51432 0.25373 0.51470 0.25622 0.51397 0.24972 0.51341 0.23841 0.50924 0.23296 0.50927 0.23330 0.50912 0.23066 0.50954 0.23368 0.51359 0.26815 0.51326 0.27987 0.50939 0.23268 0.50969 0.23596 0.51004 0.24673 0.47049 0.18596 0.47897 0.19349 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 F F F N N N N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.199361 -0.202946 -0.202766 -0.402706 -0.395520 -0.024976 0.041728 -0.137802 -0.088784 0.466886 0.460924 0.443402 -0.336211 -0.336050 -0.349062 -0.356056 -0.341503 -0.337147 -0.355987 -0.358648 -0.363957 -0.365892 0.323198 0.322652 -0.386637 -0.386376 -0.365768 -0.357810 0.321770 -0.373275 0.276433 0.252069 0.286698 0.231948 0.229078 0.236320 0.248178 0.257797 0.257434 0.260222 0.256782 0.218259 0.206875 0.257926 0.254344 0.243224 0.343552 0.327544 0.00000 1.80673973e-01 1.23729795e+00 3.81399627e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4592 3.1449 0.0001 3.1782 -190.2365 -186.8135 -186.1565 -2.1463 0.0000 0.0002 -2.5010 0.9220 1.5790 -2.1463 0.0000 0.0002 -119.6906 -250.9402 0.0203 139.8256 271.5466 0.0203 0.1587 -1.1197 -0.0069 0.0065 -20867.6688 -17253.8216 -192.2254 -100.1929 0.1350 83.1492 -0.3593 0.1024 -0.3610 -6165.5300 -3253.9989 -2807.5426 -0.1286 0.0195 25.6107 0 -1474.6772255 4.331E-9 7.095E-5 -1.859434,0.6855095,1.1739245,-1.5957249,0.000006,0.0001693 C01 [X(C22H17F3N6)] 0.180674 1.2372979 0.0000381 @ 0.000031473 -0.000097588 -0.000000004 0.000080523 0.000070734 -0.000000016 -0.000106148 0.000016331 0.000000011 -0.000117105 -0.000118073 -0.000000234 0.000143376 0.000170531 0.000000145 0.000095556 -0.000001768 -0.000000373 -0.000137043 0.000015191 0.000000252 0.000379385 -0.000013325 -0.000001000 -0.000274847 -0.000107860 0.000000033 -0.000057562 0.000138008 0.000000090 -0.000094173 -0.000109670 -0.000000011 0.000194764 -0.000014996 0.000000278 0.000019581 -0.000046514 0.000000083 0.000031034 0.000047681 -0.000000292 0.000010992 -0.000049633 -0.000000038 0.000045263 0.000038112 0.000000083 -0.000076889 0.000025307 0.000000073 -0.000093271 -0.000005379 -0.000000203 -0.000014195 0.000024677 -0.000000052 -0.000015780 -0.000026644 0.000000082 -0.000008219 0.000052236 -0.000000011 -0.000049343 -0.000037853 -0.000000033 -0.000012055 0.000085047 -0.000000016 -0.000076821 -0.000049381 0.000000051 0.000003884 -0.000079549 -0.000000203 0.000110288 0.000017401 0.000000254 0.000053708 -0.000018165 -0.000000041 0.000055986 -0.000006657 0.000000019 0.000078073 -0.000009233 0.000000025 -0.000330198 0.000187862 0.000000204 0.000172815 0.000031065 0.000000498 0.000006583 -0.000008778 0.000000055 -0.000000505 0.000003701 0.000000081 0.000005811 -0.000002681 0.000000006 -0.000000741 0.000007897 0.000000026 -0.000005884 -0.000006511 0.000000009 -0.000001078 0.000000397 0.000000068 0.000002687 0.000000988 0.000000025 -0.000002057 0.000001244 -0.000000036 0.000005149 -0.000004085 -0.000000001 0.000002636 0.000008602 0.000000026 -0.000015046 0.000023994 0.000000170 -0.000025701 -0.000016629 -0.000000318 -0.000009985 -0.000001381 -0.000000001 -0.000002947 -0.000000750 -0.000000013 0.000046304 -0.000029779 -0.000000147 -0.000041224 -0.000014275 0.000000666 -0.000007052 -0.000089848 -0.000000271 405.27080959999967 AuxInfo=1/0/N:13,15,14,16,17,18,19,21,20,22,27,28,25,26,30,10,11,12,23,24,29,31,1,2,3,6,7,8,4,5,9/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)(16,17)(19,20)(23,24)(26,27)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.2,27.2,28.2,31.2/rA:48FFFNNN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;;s8;;;;s10;s11;s10;s11;s12;s12;s13;s14;s15;s16;s1s19s21;s2s20s22;s6s10;s7s11;s17;s18;s3s27s28;s8s12;s4s5s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s25;s26;s27;s28;s30;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000250235 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C22H17F3N6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 405.27080959999967 0 1 AuxInfo=1/0/N:13,15,14,16,17,18,19,21,20,22,27,28,25,26,30,10,11,12,23,24,29,31,1,2,3,6,7,8,4,5,9/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)(16,17)(19,20)(23,24)(26,27)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.2,27.2,28.2,31.2/rA:48FFFNNN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;;s8;;;;s10;s11;s10;s11;s12;s12;s13;s14;s15;s16;s1s19s21;s2s20s22;s6s10;s7s11;s17;s18;s3s27s28;s8s12;s4s5s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s25;s26;s27;s28;s30;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12587.inp" -scrdir="/scratch/" chk=000250235-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 000250235 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 19 19 19 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000372 0.000073 0.077132 0.023224 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.436511e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2495.9971398152 344 812 344 109 109 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 48 48 48 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 405.27080959999967 AuxInfo=1/0/N:13,15,14,16,17,18,19,21,20,22,27,28,25,26,30,10,11,12,23,24,29,31,1,2,3,6,7,8,4,5,9/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)(16,17)(19,20)(23,24)(26,27)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.2,27.2,28.2,31.2/rA:48FFFNNN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;;s8;;;;s10;s11;s10;s11;s12;s12;s13;s14;s15;s16;s1s19s21;s2s20s22;s6s10;s7s11;s17;s18;s3s27s28;s8s12;s4s5s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s25;s26;s27;s28;s30;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.873971 0.000000 14.958926 15.807164 0.000000 7.834960 10.089689 8.513908 0.000000 8.583337 7.804216 10.094206 2.339510 0.000000 6.500228 10.396429 9.668436 1.373536 2.677560 0.000000 9.704909 6.464394 10.680553 3.626790 1.374908 4.049001 0.000000 10.351968 10.099383 6.512073 2.578269 3.591690 3.951256 4.231897 0.000000 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9.534799 9.390595 1.424700 10.448675 8.809554 10.210497 10.813016 0.000000 11.714477 12.846818 3.700059 4.819341 6.455465 6.013505 7.175705 2.943810 4.358316 7.607711 9.462264 1.426716 8.703051 9.243014 8.080617 10.837372 2.452124 0.000000 2.421083 12.553517 13.487789 5.707157 6.198304 4.335345 7.289513 8.279933 7.896537 2.463309 8.580429 10.416687 1.406275 9.771831 2.832281 8.863259 11.827429 10.017148 0.000000 13.426372 2.422471 13.418342 7.859452 5.662229 8.326123 4.288450 7.691312 6.349871 10.428748 2.460949 9.326393 9.988942 1.406080 11.843427 2.834058 9.764294 10.424355 11.029261 0.000000 2.420097 14.503885 12.607868 6.093741 7.383356 4.901412 8.667680 8.451342 8.484614 2.468113 10.371723 10.200381 2.839558 11.404866 1.409633 10.877489 11.620021 9.481526 2.470650 12.747498 0.000000 12.516068 2.420069 15.158772 8.422989 6.083483 8.491713 4.884680 8.970603 7.549450 10.196048 2.465605 10.959384 9.440883 2.841422 11.611628 1.410687 11.618681 11.873973 10.232644 2.471731 12.279901 0.000000 1.407855 13.931887 13.627271 6.439263 7.301022 5.116600 8.479204 8.946769 8.758214 2.807732 9.913472 10.905957 2.418458 11.062260 2.413787 10.249141 12.330254 10.332561 1.409117 12.348541 1.405145 11.625907 0.000000 13.546698 1.409392 14.747673 8.708302 6.409094 8.989458 5.081658 8.845610 7.459505 10.908392 2.803537 10.614644 10.296172 2.418341 12.332468 2.414142 11.116606 11.655956 11.204129 1.409239 13.115353 1.404949 12.572722 0.000000 5.679532 11.693328 9.703378 2.310972 3.997897 1.320476 5.369407 4.697321 4.707318 1.464494 7.483414 6.653392 2.533446 8.244435 2.486905 8.348025 8.074991 6.200187 3.816962 9.644150 3.791271 9.738696 4.271709 10.284755 0.000000 9.661056 5.679313 11.998866 4.633619 2.298296 4.737521 1.318722 5.537543 4.143909 6.663917 1.466545 7.799145 6.179906 2.523143 8.086358 2.496293 8.737941 8.479833 7.249494 3.809401 8.944562 3.797799 8.548603 4.269928 6.020634 0.000000 14.531461 13.517362 2.421277 7.295765 8.444288 8.599524 8.804906 4.908026 6.078461 10.387147 10.795266 2.469859 11.409323 10.217883 10.915004 12.217335 1.409905 2.839494 12.757476 11.158001 12.318085 13.028538 13.141820 12.516866 8.952179 10.113697 0.000000 12.621176 14.161262 2.421710 6.132802 7.854509 7.255393 8.580247 4.348683 5.759107 8.633789 10.854141 2.465001 9.819014 10.592797 8.934384 12.235125 2.832372 1.406541 11.082817 11.740562 10.305411 13.254606 11.270112 12.998118 7.288088 9.885708 2.471099 0.000000 13.991059 14.438166 1.409292 7.225043 8.715964 8.431472 9.275867 5.126536 6.458828 9.955971 11.427035 2.809069 11.095692 10.998955 10.313631 12.836878 2.413468 2.417974 12.389206 12.040789 11.692722 13.754216 12.629511 13.360300 8.577209 10.594460 1.405155 1.409004 0.000000 11.652539 10.341882 5.682537 3.897455 4.666404 5.270492 5.037950 1.319236 2.286820 7.440929 7.154356 1.464765 8.197419 6.788676 8.317127 8.563620 2.487565 2.535630 9.598097 7.921012 9.705370 9.499877 10.245778 9.185480 5.983169 6.354443 3.792778 3.819552 4.273277 0.000000 8.850515 8.808375 8.731469 1.395842 1.384873 2.408874 2.405478 2.262896 1.338475 4.845676 4.825647 4.703942 5.187044 5.137373 6.072837 6.062857 5.921706 5.076695 6.579141 6.526293 7.306898 7.287006 7.488231 7.448542 3.597054 3.580633 7.164024 6.472959 7.363107 3.442466 0.000000 4.589531 10.590191 12.253435 3.943665 4.047468 2.622595 5.116718 6.493895 5.909455 2.177683 6.511347 8.792279 1.093833 7.645601 3.440886 6.946408 10.161966 8.623927 2.172931 8.936117 3.933337 8.347120 3.416743 9.211686 2.755293 5.132649 11.219826 9.833331 11.040558 7.804493 4.571936 0.000000 12.206445 4.597532 11.335121 5.874393 3.869643 6.530992 2.550537 5.512873 4.186531 8.803514 2.172902 7.193476 8.594928 1.094165 10.181657 3.439332 7.729543 8.255510 9.785644 2.180012 11.217881 3.935382 11.009390 3.421232 7.845714 2.728415 9.136342 9.584845 9.943683 5.768089 4.496574 7.619831 0.000000 4.583360 14.320186 10.479223 4.858179 6.688001 4.011036 8.056779 6.874684 7.205220 2.184761 10.107971 8.337655 3.448027 10.925016 1.096378 10.874281 9.735514 7.486395 3.928659 12.320630 2.167701 12.280514 3.408628 12.910941 2.692550 8.641447 10.323438 8.215355 9.615003 8.037999 6.222176 4.348037 10.537934 0.000000 10.380060 4.585110 14.701187 7.126931 4.875693 6.907688 4.023122 8.245969 6.851603 8.323459 2.184944 10.494033 7.439685 3.450780 9.713871 1.096642 11.383418 11.187366 8.136047 3.930700 10.273033 2.169469 9.539280 3.409599 8.060789 2.708886 12.773237 12.593534 13.295092 9.041303 6.229864 6.350973 4.344865 10.468005 0.000000 14.290490 11.440366 4.586317 6.584119 7.164346 7.956135 7.243407 4.006441 4.787313 10.075002 8.998516 2.182445 10.879533 8.275337 10.861290 10.415637 1.096202 3.445850 12.277374 9.118979 12.265049 11.112783 12.882644 10.501136 8.610990 8.505109 2.169662 3.928571 3.409430 2.688643 6.057617 10.490890 7.182110 10.469240 11.072371 0.000000 10.630052 12.733416 4.591731 3.985191 5.865043 5.080884 6.750159 2.635495 4.032153 6.546419 9.119262 2.175856 7.680103 9.063565 6.988541 10.449222 3.439341 1.094031 8.972812 10.322358 8.388375 11.570162 9.252396 11.480148 5.159852 8.017160 3.933446 2.174613 3.417363 2.754854 4.484184 7.662052 8.142655 6.394900 10.701237 4.344080 0.000000 2.640709 12.275188 14.422130 6.394250 6.524579 5.028989 7.473179 8.968948 8.440516 3.464760 8.470264 11.197368 2.189587 9.746854 3.925758 8.577290 12.591485 10.890724 1.093856 10.930994 3.450087 9.900193 2.171331 10.968179 4.718860 7.237580 13.582662 12.006717 13.285163 10.286432 7.103704 2.532599 9.882486 5.022098 7.753253 12.974990 9.869690 0.000000 14.367754 2.642755 13.281462 8.414051 6.338960 9.016108 4.974326 7.918693 6.662795 11.214031 3.462662 9.309250 10.865808 2.188778 12.614635 3.927525 9.588958 10.501216 11.957793 1.093840 13.580491 3.451221 13.251035 2.172112 10.335978 4.708366 10.952942 11.762218 11.934529 7.967603 7.038835 9.834363 2.542374 13.026927 5.024135 8.846302 10.512886 11.910372 0.000000 2.645657 15.595453 12.943801 6.987799 8.411658 5.866969 9.714764 9.240035 9.384013 3.467936 11.457063 10.836494 3.932756 12.474524 2.192681 11.970972 12.242031 10.008056 3.452470 13.823930 1.093488 13.373339 2.170605 14.205694 4.678266 10.025052 12.845150 10.716898 12.120767 10.456134 8.253860 5.026581 12.262483 2.521734 11.363084 12.948765 8.916287 4.337003 14.645392 0.000000 12.839939 2.644504 16.235172 9.317796 6.986516 9.278703 5.856859 10.002210 8.578822 10.827178 3.466138 12.030099 9.964052 3.934706 12.225716 2.194035 12.706997 12.919482 10.637760 3.453327 12.797095 1.093602 12.044430 2.170533 10.485754 4.688463 14.116902 14.306116 14.829219 10.568286 8.241549 8.875024 5.028776 12.955412 2.524380 12.206237 12.584414 10.201830 4.337843 13.886779 0.000000 6.236298 12.451854 8.839071 2.553649 4.657188 2.116126 6.023839 4.489868 4.833459 2.198230 8.268811 6.129268 3.499587 8.903106 2.663775 9.228736 7.550268 5.479434 4.661114 10.309186 4.071877 10.598656 4.853582 11.050199 1.106387 6.825965 8.296179 6.448857 7.788347 5.686801 3.948088 3.846114 8.393782 2.396445 9.017299 8.200257 4.399122 5.641743 10.923325 4.769894 11.394532 0.000000 8.768109 6.249597 12.606969 4.722369 2.555957 4.499507 2.130134 6.095463 4.778595 6.107729 2.203869 8.460644 5.432038 3.496852 7.526288 2.682483 9.500570 8.997607 6.383661 4.663725 8.254295 4.091038 7.729539 4.864138 5.691311 1.109384 10.845620 10.400339 11.216369 7.054765 3.940125 4.348809 3.824445 8.192287 2.423706 9.358608 8.420353 6.271490 5.641206 9.345907 4.794450 6.614448 0.000000 15.621302 13.949204 2.646776 8.321645 9.344738 9.642417 9.603742 5.872238 6.956750 11.469806 11.478633 3.469687 12.474236 10.795617 12.008301 12.899791 2.193273 3.932799 13.829545 11.640865 13.411598 13.630194 14.230137 13.025443 10.030169 10.896255 1.093595 3.452981 2.170915 4.679583 8.105518 12.257755 9.703311 11.415102 13.515545 2.525222 5.026812 14.641786 11.341099 13.936720 14.723231 9.387006 11.682790 0.000000 12.373504 15.034767 2.640081 6.474227 8.399824 7.460493 9.246189 5.044772 6.468041 8.550417 11.582005 3.466793 9.821523 11.418322 8.676102 12.935815 3.925964 2.190791 11.013703 12.612450 10.001972 14.013936 11.063808 13.834193 7.297171 10.528997 3.450269 1.093993 2.170993 4.722225 7.017363 9.956748 10.440990 7.859562 13.222806 5.022149 2.536332 11.988976 12.689763 10.310060 15.046862 6.353700 10.955580 4.337077 0.000000 12.369043 9.572573 6.256211 4.535687 4.774953 5.891556 4.836455 2.094278 2.439832 8.188351 6.707387 2.210125 8.812057 6.148367 9.164239 8.129975 2.685118 3.508266 10.218255 7.170167 10.529645 8.941931 10.970254 8.491540 6.755895 6.113071 4.093327 4.674411 4.871327 1.103581 3.761919 8.304450 5.080492 8.966314 8.722929 2.415849 3.845919 10.825707 7.107517 11.331979 10.028089 6.583986 6.945302 4.792930 5.653707 0.000000 8.302375 10.845679 7.541745 1.035081 3.247943 2.150894 4.432792 2.106628 2.527419 4.086815 6.845539 4.082086 4.962212 7.166608 4.971037 8.036317 5.491002 3.868029 6.336477 8.546943 6.347954 9.297929 6.894537 9.487682 2.623826 5.540139 6.464814 5.141928 6.285378 3.365276 2.039142 4.771462 6.472200 4.800884 8.100388 5.988731 2.977500 7.122469 9.008466 7.135342 10.226768 2.404983 5.714649 7.519529 5.445634 4.196658 0.000000 7.610526 8.243032 10.716861 2.428261 1.033798 2.188707 2.128051 4.306912 3.280086 4.171471 4.030579 6.749522 3.942216 4.887973 5.580516 4.929679 7.970116 7.029098 5.208328 6.264574 6.548975 6.303007 6.360494 6.833767 3.455750 2.565736 9.212986 8.401491 9.368150 5.486739 2.050734 3.042720 4.676286 6.083673 4.778076 8.065370 6.315712 5.497259 7.044568 7.604943 7.100254 4.299098 2.354398 10.155704 8.840864 5.709595 3.453850 0.000000 C22H17F3N6 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 405.27080959999967 AuxInfo=1/0/N:13,15,14,16,17,18,19,21,20,22,27,28,25,26,30,10,11,12,23,24,29,31,1,2,3,6,7,8,4,5,9/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)(16,17)(19,20)(23,24)(26,27)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.2,27.2,28.2,31.2/rA:48FFFNNN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;;s8;;;;s10;s11;s10;s11;s12;s12;s13;s14;s15;s16;s1s19s21;s2s20s22;s6s10;s7s11;s17;s18;s3s27s28;s8s12;s4s5s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s25;s26;s27;s28;s30;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0768737 0.0660613 0.0355293 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= 24310 NPrTT= 126955 LenC2= 16214 LenP2D= 48144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 6.72D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 300 301 301 301 302 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1474.32764951552 -1474.44008323189 -0.112433716376 -1474.50850866030 -0.068425428411 -1473.93485932741 0.573649332897 -1474.62813902686 -0.693279699457 -1474.67340662711 -0.045267600241 -1474.67669348357 -0.003286856467 -1474.67715970285 -0.000466219280 -1474.67720042251 -0.000040719663 -1474.67720681273 -0.000006390214 -1474.67720066717 0.000006145559 -1474.67720726904 -0.000006601871 -1474.67720056926 0.000006699780 -1474.67720833527 -0.000007766011 -1474.67720860769 -0.000000272422 -1474.67720861590 -0.000000008201 -1474.67720861596 -0.000000000060 -1474.67720861600 -0.000000000042 -1474.67720862 18 1.467787727946e+03 -8.438758505760e+03 3.000296429383e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 378346 IEndB= 378346 NGot= 939524096 MDV= 939281071 LenX= 939281071 LenY= 939162294 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523268 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 510000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.56D-14 1.00D-09 XBig12= 2.18D+03 2.95D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.56D-14 1.00D-09 XBig12= 4.74D+02 5.06D+00. 144 vectors produced by pass 2 Test12= 2.56D-14 1.00D-09 XBig12= 2.67D+00 1.20D-01. 144 vectors produced by pass 3 Test12= 2.56D-14 1.00D-09 XBig12= 1.72D-03 2.61D-03. 127 vectors produced by pass 4 Test12= 2.56D-14 1.00D-09 XBig12= 3.56D-07 5.39D-05. 37 vectors produced by pass 5 Test12= 2.56D-14 1.00D-09 XBig12= 2.79D-11 3.77D-07. 2 vectors produced by pass 6 Test12= 2.56D-14 1.00D-09 XBig12= 3.17D-15 6.03D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 742 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 422.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 610.180 -42.174 550.396 -0.007 0.021 105.941 1121.830 -112.2371059 .017 -0.015 0.045 157.570 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5663.700S 2018-02-10T19:19:41.000+01:00 -24.28644 -24.27884 -24.27716 -14.07823 -14.07681 -14.06909 -14.05307 -14.03044 -14.01173 -10.01983 -10.00678 -9.99835 -9.99680 -9.96311 -9.95256 -9.94529 -9.93906 -9.93823 -9.93593 -9.93569 -9.93498 -9.93352 -9.93181 -9.92861 -9.92770 -9.92721 -9.92660 -9.92612 -9.92538 -9.92438 -9.92092 -1.11492 -1.10688 -1.10519 -0.98685 -0.94924 -0.91416 -0.83648 -0.81114 -0.80290 -0.79771 -0.77391 -0.75710 -0.71234 -0.70872 -0.70144 -0.70036 -0.69737 -0.69231 -0.61988 -0.61504 -0.59500 -0.58776 -0.57892 -0.57683 -0.56025 -0.55439 -0.55300 -0.52030 -0.51207 -0.50830 -0.49464 -0.48670 -0.48452 -0.48189 -0.46626 -0.45448 -0.44304 -0.43469 -0.43083 -0.42861 -0.42433 -0.42185 -0.41635 -0.40612 -0.40579 -0.40479 -0.40375 -0.39662 -0.39636 -0.39528 -0.39455 -0.38155 -0.36318 -0.36039 -0.35435 -0.35207 -0.34932 -0.34493 -0.34458 -0.34313 -0.33286 -0.32256 -0.31877 -0.31141 -0.30822 -0.30227 -0.29348 -0.27634 -0.26307 -0.25705 -0.25034 -0.24765 -0.24608 -0.24142 -0.22842 -0.20197 -0.19438 -0.18250 -0.10571 -0.09076 -0.07959 -0.06598 -0.05662 -0.05515 -0.01973 -0.01037 -0.00312 0.02530 0.03124 0.03906 0.04402 0.04710 0.05489 0.07470 0.08265 0.08445 0.09365 0.09419 0.09791 0.10021 0.10840 0.10954 0.11622 0.12405 0.12969 0.13244 0.13799 0.14048 0.14253 0.14419 0.14831 0.15423 0.16386 0.16649 0.16893 0.17684 0.18449 0.18791 0.19850 0.20557 0.21068 0.21578 0.22184 0.23135 0.23832 0.24011 0.24322 0.24830 0.25332 0.25617 0.26830 0.27643 0.28055 0.28650 0.28900 0.29024 0.29389 0.30011 0.30311 0.30429 0.30816 0.30971 0.31745 0.31748 0.32024 0.32142 0.32474 0.33148 0.33494 0.34200 0.34420 0.34487 0.35207 0.35277 0.35311 0.35696 0.36228 0.36365 0.36675 0.36933 0.36943 0.37652 0.37717 0.38123 0.38149 0.38562 0.38840 0.39334 0.39919 0.40090 0.40387 0.40509 0.40714 0.40931 0.40979 0.41566 0.41797 0.42104 0.42309 0.42710 0.44209 0.44932 0.45967 0.46589 0.46798 0.47783 0.48010 0.48672 0.48969 0.50058 0.50672 0.51418 0.51822 0.52247 0.52934 0.53473 0.54412 0.55380 0.58890 0.59874 0.60754 0.60942 0.60973 0.61684 0.62581 0.63192 0.63216 0.63659 0.64237 0.64364 0.64934 0.65456 0.65918 0.66586 0.66665 0.69777 0.70872 0.72590 0.73352 0.73779 0.75897 0.77547 0.78138 0.82159 0.86297 0.87390 0.87905 0.87983 0.88583 0.88637 0.88734 0.88967 0.89526 0.89849 0.90366 0.93477 0.93988 0.94154 0.94991 0.95248 0.95898 0.96279 0.97153 0.97594 0.99196 1.00558 1.01489 1.02693 1.03611 1.04398 1.04803 1.05810 1.06596 1.08532 1.09379 1.10805 1.11525 1.12791 1.14246 1.15675 1.16783 1.20501 1.20926 1.21815 1.23530 1.25107 1.25600 1.31410 1.32842 1.33224 1.35729 1.39561 1.42421 1.43059 1.43936 1.44276 1.51214 1.53326 1.56920 1.91428 1.92073 1.92252 22.24270 22.25258 22.25480 22.36929 22.46090 22.47126 22.47376 22.54000 22.54959 22.55122 22.55410 22.56492 22.56791 22.63084 22.64126 22.64393 22.66773 22.67774 22.67967 22.74463 22.75512 22.75533 31.39915 31.43786 31.49861 31.51946 31.53358 31.54734 52.97619 52.98348 52.98520 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 F F F N N N N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.199361 -0.202944 -0.202775 -0.402718 -0.395549 -0.024980 0.041712 -0.137818 -0.088752 0.466850 0.460896 0.443410 -0.336111 -0.336013 -0.349093 -0.356032 -0.341576 -0.337094 -0.355978 -0.358674 -0.363918 -0.365883 0.323164 0.322655 -0.386598 -0.386287 -0.365724 -0.357833 0.321785 -0.373231 0.276386 0.252044 0.286670 0.231943 0.229073 0.236343 0.248140 0.257785 0.257432 0.260203 0.256779 0.218266 0.206855 0.257910 0.254340 0.243217 0.343557 0.327527 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 23 24 25 26 27 28 29 30 31 F F F N N N N N N C C C C C C C C C C C C C C C C C C C C C C -0.199361 -0.202944 -0.202775 -0.059161 -0.068022 -0.024980 0.041712 -0.137818 -0.088752 0.466850 0.460896 0.443410 -0.084067 -0.049343 -0.117151 -0.126959 -0.105234 -0.088953 -0.098193 -0.101242 -0.103715 -0.109104 0.323164 0.322655 -0.168332 -0.179432 -0.107814 -0.103493 0.321785 -0.130015 0.276386 0.00000 1.20766680e-01 1.24450094e+00 3.79449876e-05 6.10179891e+02 -4.21744172e+01 5.50395624e+02 -7.42750611e-03 2.12410424e-02 1.05940880e+02 -2.8586 -1.7965 -0.0009 -0.0006 0.0006 2.9583 16.9210 18.1814 20.8717 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 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|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 16.9111 18.0826 20.8625 22.3600 26.7237 34.6152 49.5823 53.4544 61.5086 91.7419 115.5047 117.6861 135.4562 146.5965 176.9252 206.8497 212.8910 219.9416 256.7033 271.2691 277.3497 286.3447 286.9839 308.6080 360.6934 365.3822 380.1043 384.2627 386.7357 398.4570 415.4938 417.0947 418.4412 424.0727 427.7083 472.5189 519.4015 521.2798 522.5158 547.6025 548.6870 568.0829 625.1932 625.7702 629.4783 635.0397 677.8346 698.9157 704.1434 722.5310 722.8281 724.5301 744.8740 753.3237 775.4560 780.0115 815.9543 816.4634 816.5061 832.6224 836.8454 836.8807 844.6297 863.8902 867.7786 919.2002 923.5755 929.7119 939.2512 952.0190 952.9952 964.7595 965.9920 970.5893 983.6898 1000.9056 1001.4266 1002.5160 1051.9127 1097.8434 1102.0748 1104.3278 1120.0115 1139.3337 1153.1429 1154.7011 1155.3103 1193.4167 1195.1649 1198.0857 1234.8756 1240.5970 1243.5777 1270.7889 1287.2670 1293.0356 1294.9326 1307.0944 1341.3977 1361.0700 1376.4345 1379.3955 1389.7733 1410.8467 1413.0667 1413.4545 1433.6759 1492.2493 1493.5259 1496.3485 1542.8992 1557.1805 1570.2207 1571.3297 1588.0354 1595.8853 1598.9147 1604.5309 1609.9414 1611.2544 1612.1963 2971.2808 3007.0922 3044.8813 3130.5965 3134.6714 3137.3784 3155.0379 3158.4247 3159.1040 3175.5850 3176.2168 3177.7704 3178.4961 3179.7748 3180.7480 3347.0379 3360.7188 10.2678 8.9789 8.9532 3.8055 3.7534 4.0131 7.6499 7.0460 7.8465 9.0903 7.0591 7.1246 9.6943 7.7014 7.7186 3.6451 3.8018 4.6450 5.9789 7.9360 8.8763 4.3520 9.2105 5.5265 7.8026 7.5695 6.2656 5.2794 4.9921 4.8745 3.0892 3.1285 3.3359 5.4236 5.6333 7.1957 2.5514 2.5764 2.5992 7.2122 7.2894 7.0567 7.2174 7.2277 7.2226 4.8357 7.3976 7.1575 1.2476 3.6371 3.5014 3.4847 1.1942 5.8676 5.9796 6.1416 1.2636 1.2549 1.2900 5.9967 1.5252 1.5409 1.4704 4.3620 4.2976 1.4579 1.4444 5.2912 1.3502 1.4459 1.4337 1.3535 1.3557 1.5173 1.3466 2.7397 2.7262 2.7619 7.7964 1.7694 1.3578 1.3455 2.2983 3.1533 1.3670 1.4209 1.4169 2.0820 2.0189 2.0512 2.4031 2.3323 2.1665 1.8111 1.4438 1.3415 1.3314 1.4189 2.1250 2.8386 5.0001 3.9121 3.3009 4.2654 4.1188 3.9343 2.3285 2.6697 2.7905 2.9452 4.1802 2.6687 5.8201 7.3891 6.8565 6.7592 6.5430 6.5086 6.3974 6.4376 6.3534 1.0871 1.0877 1.0882 1.0899 1.0900 1.0899 1.0880 1.0881 1.0889 1.0960 1.0955 1.0958 1.0970 1.0974 1.0972 1.0752 1.0746 0.0017 0.0017 0.0023 0.0011 0.0016 0.0028 0.0111 0.0119 0.0175 0.0451 0.0555 0.0581 0.1048 0.0975 0.1424 0.0919 0.1015 0.1324 0.2321 0.3441 0.4023 0.2102 0.4469 0.3101 0.5981 0.5954 0.5334 0.4593 0.4399 0.4560 0.3142 0.3207 0.3441 0.5747 0.6072 0.9466 0.4055 0.4125 0.4181 1.2742 1.2930 1.3418 1.6621 1.6676 1.6862 1.1490 2.0026 2.0600 0.3644 1.1187 1.0779 1.0778 0.3904 1.9619 2.1185 2.2016 0.4957 0.4929 0.5067 2.4494 0.6293 0.6358 0.6181 1.9180 1.9067 0.7258 0.7259 2.6946 0.7018 0.7721 0.7672 0.7422 0.7453 0.8422 0.7677 1.6171 1.6108 1.6355 5.0828 1.2565 0.9717 0.9668 1.6986 2.4117 1.0710 1.1163 1.1143 1.7471 1.6991 1.7347 2.1591 2.1149 1.9740 1.7233 1.4096 1.3215 1.3154 1.4283 2.2529 3.0982 5.5814 4.3857 3.7563 5.0023 4.8456 4.6311 2.8199 3.5026 3.6674 3.8853 5.8630 3.8126 8.4548 10.7492 10.1877 10.1426 9.8555 9.8726 9.7696 9.8470 9.7295 5.6546 5.7947 5.9440 6.2938 6.3103 6.3206 6.3810 6.3953 6.4026 6.5116 6.5114 6.5195 6.5298 6.5376 6.5400 7.0968 7.1508 0.2156 0.2283 0.1474 0.0251 0.3136 0.4489 0.3133 0.0503 0.3113 2.9735 5.7178 2.4906 1.8755 0.2104 0.2282 7.3619 0.0306 0.6575 12.1732 2.6401 0.8071 20.5855 4.1256 0.1701 43.9164 43.4922 0.3639 0.0019 0.0236 0.4573 0.0637 0.1399 0.0781 20.6752 39.8934 0.0536 24.6379 50.9705 0.0010 22.6993 35.6654 3.0409 0.2672 1.0238 0.0373 2.9026 0.8361 13.6225 74.4954 0.7997 1.3541 8.7206 92.7565 0.5727 44.6804 57.6755 5.6900 1.6139 11.5726 0.9683 19.4141 110.9357 56.2826 5.2305 0.8025 32.7311 43.2288 15.6580 10.6976 5.9186 13.7839 0.0441 0.2183 24.8567 1.7932 6.0543 6.3603 9.1153 198.0871 111.8740 12.4508 21.8101 146.5812 125.1631 66.9788 67.0121 17.4559 80.4329 49.8397 62.5631 43.4333 49.2578 45.9743 63.7097 43.6005 15.9512 7.7816 67.3430 25.9026 25.3597 20.3711 2.0551 16.4958 0.6978 0.2013 7.1469 246.3432 136.7270 309.6879 151.9495 512.3841 642.1249 261.3545 83.6351 283.2328 64.6676 21.8716 396.3661 60.1623 51.0375 138.9370 49.3956 39.4345 20.3657 10.9836 9.4538 8.7804 4.8239 4.3815 1.0721 6.2825 5.2727 4.7846 9.9391 7.9454 6.0940 120.9629 58.1458 9 9 9 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.24 0.00 0.00 0.26 0.00 0.00 0.26 0.00 0.00 -0.22 0.00 0.00 -0.24 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 -0.22 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.11 0.00 0.00 0.12 0.00 0.00 0.07 0.00 0.00 0.08 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