Gaussian 09 GINC-KIMIK2034 CBGUSER 000245039 EM64L-G09RevD.01 23-Jan-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 334.21769999999975 0 1 AuxInfo=1/0/N:26,25,23,24,21,22,19,16,18,20,8,13,7,14,10,9,12,17,11,15,6,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.1,23.1/rA:43OOOO1O1N2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s7s8;s6;s3s7;s5s8s10;;s6s13;s1s11;s7;s2s15;s10;s13s18;s16s17;s13;s14;s21;s22s23;s1;s2;s8;s8;s16;s18;s20;s19;s21;s22;s23;s24;s3;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20022.inp" -scrdir="/scratch/" chk=000245039.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 000245039 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 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 2 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 (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 1 1 2 2 3 3 4 5 6 6 7 7 7 8 8 8 8 10 10 11 13 13 13 14 15 16 16 17 18 18 19 20 21 21 22 22 23 23 24 25 25 25 26 26 26 15 25 17 26 11 37 9 12 10 14 9 11 16 9 12 27 28 12 18 15 14 19 21 22 17 20 29 20 19 30 32 31 23 33 24 34 24 35 36 38 39 40 41 42 43 1.3936 1.4591 1.3569 1.4548 1.362 1.0141 1.2165 1.2032 1.329 1.3922 1.4795 1.4013 1.4199 1.5081 1.5118 1.1186 1.1176 1.5168 1.4325 1.4201 1.4247 1.4306 1.4292 1.4343 1.4036 1.3804 1.0993 1.4212 1.3714 1.0933 1.0902 1.0897 1.3723 1.0892 1.3709 1.091 1.4278 1.0893 1.0898 1.0929 1.0938 1.0955 1.0936 1.097 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 17 11 10 9 9 11 9 9 9 12 12 27 4 4 7 6 6 12 3 3 7 5 5 8 14 14 19 6 6 13 1 1 11 7 7 20 2 2 15 10 10 19 13 13 18 16 16 17 13 13 23 14 14 24 21 21 24 22 22 23 1 1 1 38 38 39 2 2 2 41 41 42 1 2 3 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 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 25 25 25 26 26 26 26 26 26 25 26 37 14 11 16 16 12 27 28 27 28 28 7 8 8 12 18 18 7 15 15 8 10 10 19 21 21 13 22 22 11 17 17 20 29 29 15 20 20 19 30 30 18 32 32 17 31 31 23 33 33 24 34 34 24 35 35 23 36 36 38 39 40 39 40 40 41 42 43 42 43 43 112.8452 118.9631 110.3714 117.7333 125.3709 117.4249 117.2037 113.8254 110.197 109.5383 109.7163 109.5411 103.5207 121.1103 121.5851 117.3034 116.4893 124.2795 119.2308 119.6375 118.5808 121.7816 123.0606 122.242 114.6943 118.1591 118.8683 122.972 121.7571 118.3804 119.8625 115.7856 124.6691 119.4008 122.193 117.5593 120.2449 128.0837 112.6287 119.2863 118.3118 119.0506 122.6186 119.7462 119.1129 121.1406 120.0309 121.5026 118.4655 120.2408 118.6734 121.0857 119.6001 118.2594 122.14 120.7014 120.7976 118.5009 120.7268 120.7249 118.5483 110.6108 110.0181 102.1436 110.7075 111.656 111.4148 108.8047 101.7676 111.0941 111.7508 111.2225 111.8055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 15 15 15 26 26 17 17 17 37 37 14 14 10 10 11 11 16 16 9 9 16 16 9 9 11 11 12 12 27 27 28 28 9 9 27 27 28 28 6 6 18 18 6 6 12 12 3 3 7 7 19 19 21 21 14 14 21 21 14 14 19 19 6 6 13 13 1 1 11 11 7 7 29 29 2 2 15 15 10 10 30 30 13 13 33 33 14 14 34 34 21 21 35 35 1 1 1 1 1 2 2 2 2 2 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 15 15 25 25 25 17 17 26 26 26 11 11 10 10 14 14 9 9 9 9 11 11 11 11 16 16 16 16 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 18 18 18 18 15 15 15 15 14 14 14 14 19 19 19 19 21 21 21 21 22 22 22 22 17 17 17 17 20 20 20 20 20 20 20 20 19 19 19 19 23 23 23 23 24 24 24 24 24 24 24 24 11 17 38 39 40 15 20 41 42 43 7 15 12 18 13 22 4 8 4 8 3 15 3 15 20 29 20 29 4 7 4 7 4 7 5 10 5 10 5 10 5 8 5 8 19 30 19 30 1 17 1 17 6 22 6 22 18 32 18 32 23 33 23 33 24 34 24 34 2 20 2 20 17 31 17 31 16 31 16 31 13 32 13 32 24 35 24 35 23 36 23 36 22 36 22 36 -92.0043 92.4091 58.1626 -64.4591 177.124 5.6682 -173.9101 -79.5685 162.3447 43.1983 173.4917 -6.3927 178.4618 -1.2911 0.4689 -179.4502 179.5827 -0.0352 -0.6787 179.7034 1.063 -179.0564 -178.6762 1.2045 -178.7036 0.6903 1.0568 -179.5493 0.6953 -179.6887 124.4334 -55.9506 -122.308 57.308 -108.4968 72.1349 127.505 -51.8632 14.505 -164.8633 -95.9637 83.4103 83.8023 -96.8237 1.1563 -177.3025 -178.5902 2.951 0.5099 176.3439 -179.372 -3.5379 0.4403 -179.6417 -179.8227 0.0953 -0.5742 179.2267 179.7003 -0.4988 -0.0605 179.8808 179.6631 -0.3956 179.8398 0.0794 -0.0809 -179.8414 -0.5351 179.0186 -175.9734 3.5803 -0.9543 178.6774 179.6677 -0.7006 178.2054 -1.4374 -1.414 178.9432 -0.1549 -179.9516 178.2456 -1.5512 0.0103 179.9471 -179.9296 0.0072 0.0302 -179.8768 179.781 -0.126 0.0052 179.9141 -179.9331 -0.0241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 258 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 43 43 43 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= 18145 NPrTT= 94125 LenC2= 14282 LenP2D= 44165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.19D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00294 0.00414 0.00522 0.00575 0.00796 0.00915 0.00975 0.01520 0.01668 0.01695 0.01711 0.01724 0.01738 0.01910 0.01916 0.01933 0.01940 0.01949 0.02016 0.02026 0.02069 0.02074 0.02079 0.02093 0.02129 0.02161 0.02170 0.02239 0.02273 0.02321 0.03088 0.03536 0.03886 0.04461 0.05077 0.06344 0.09773 0.10112 0.10156 0.10627 0.10760 0.13291 0.15607 0.15865 0.15929 0.15968 0.15991 0.16000 0.16000 0.16001 0.16002 0.16020 0.16035 0.16073 0.16195 0.16534 0.16867 0.21382 0.21999 0.22330 0.22483 0.22705 0.23684 0.24190 0.24279 0.24401 0.24597 0.24674 0.24882 0.25044 0.25051 0.25216 0.25323 0.26167 0.26748 0.27076 0.30511 0.30718 0.31594 0.31788 0.32392 0.33292 0.33667 0.33806 0.34002 0.34082 0.34198 0.34271 0.34457 0.34489 0.34654 0.34700 0.34794 0.34840 0.34866 0.34891 0.34905 0.36567 0.37459 0.38182 0.38654 0.39197 0.39517 0.39966 0.40524 0.40774 0.41351 0.41485 0.43181 0.44395 0.45049 0.45679 0.46610 0.48378 0.48636 0.48967 0.49854 0.51185 0.52787 0.58012 0.58455 0.82538 0.99378 RFO step: Lambda=-5.01228503D-08. 1 2 0.00143932 0.00000053 0.00000026 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 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 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 2.69239 2.81494 2.65932 2.80507 2.63841 1.89165 2.39630 2.38639 2.55487 2.61833 2.83434 2.68816 2.69619 2.89360 2.87772 2.08763 2.08665 2.85018 2.71360 2.68917 2.74313 2.71149 2.70429 2.70662 2.67089 2.64955 2.06848 2.67859 2.62985 2.06549 2.07151 2.06636 2.64095 2.07243 2.63938 2.06796 2.70720 2.07026 2.07002 2.08894 2.08530 2.07905 2.08708 2.07881 2.08920 1.99060 2.01843 1.85915 2.05962 2.19310 2.04421 2.04586 1.94280 1.89180 1.91168 1.93063 1.91110 1.87443 2.09294 2.10130 2.08893 2.04930 2.15625 2.07762 2.13752 2.04131 2.10415 2.12810 2.10036 2.05467 2.05289 2.07935 2.15094 2.13399 2.06749 2.08170 2.00506 2.16778 2.11008 2.13747 2.03355 2.11202 2.13699 2.06870 2.07606 2.07625 2.06267 2.14425 2.08735 2.08523 2.11060 2.09098 2.12584 2.06625 2.10119 2.07904 2.10295 2.09957 2.05457 2.12905 2.10211 2.09609 2.08498 2.10245 2.09598 2.08476 1.92296 1.92215 1.84108 1.91639 1.92820 1.93202 1.94395 1.83557 1.91475 1.93234 1.91605 1.91984 -2.03420 1.13158 1.06195 -1.05464 -3.13999 1.04034 -2.15928 -0.98877 -3.08285 1.13626 3.11449 -0.04880 3.13592 0.00109 0.00334 -3.13983 3.08500 -0.05146 -0.05059 3.09612 -0.01696 -3.13609 3.11863 -0.00050 -3.11945 0.00434 0.02762 -3.13178 0.03961 -3.10713 2.16671 -0.98003 -2.07636 1.06008 -1.83104 1.32157 2.34773 -0.78284 0.28527 -2.84530 -2.95864 0.17211 0.17650 -2.97593 -0.00509 3.14084 -3.13982 0.00611 -0.00200 3.11628 3.11833 -0.04658 -0.00370 3.13948 3.13867 -0.00133 -0.00040 3.13844 3.14038 -0.00397 0.00086 -3.14082 -3.13991 0.00160 -3.13885 -0.00117 0.00122 3.13889 -0.01757 -3.10091 -3.13359 0.06626 -0.00783 3.11721 -3.13083 -0.00580 -3.12485 0.03274 -0.03922 3.11837 0.00451 -3.13429 3.14155 0.00275 -0.00025 -3.14143 3.14142 0.00025 -0.00062 3.13956 -3.13812 0.00205 0.00013 -3.14006 3.14130 0.00112 0.00004 -0.00001 -0.00003 -0.00001 -0.00004 0.00000 -0.00004 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00005 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00003 0.00001 -0.00001 -0.00003 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00005 -0.00001 -0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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0.00005 0.00001 -0.00007 -0.00002 0.00001 0.00001 0.00003 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00006 -0.00005 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00004 0.00009 -0.00003 -0.00003 -0.00006 -0.00001 -0.00001 0.00005 -0.00005 0.00012 -0.00004 -0.00007 -0.00041 -0.00031 0.00025 0.00021 0.00018 0.00035 0.00034 0.00107 0.00091 0.00099 0.00052 0.00042 -0.00005 0.00014 -0.00005 -0.00005 -0.00090 -0.00134 -0.00089 -0.00132 0.00021 0.00031 0.00019 0.00029 -0.00005 0.00007 -0.00003 0.00008 -0.00070 -0.00026 -0.00098 -0.00054 -0.00093 -0.00050 0.00061 0.00053 0.00102 0.00094 0.00081 0.00073 0.00018 0.00025 0.00000 0.00008 -0.00016 -0.00019 0.00002 -0.00001 -0.00019 -0.00030 -0.00029 -0.00039 -0.00001 -0.00001 0.00003 0.00003 -0.00001 -0.00007 -0.00005 -0.00011 -0.00002 -0.00004 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00010 0.00010 0.00021 0.00021 -0.00014 -0.00008 -0.00026 -0.00020 0.00006 0.00000 0.00005 -0.00001 0.00009 0.00016 0.00012 0.00019 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00002 0.00001 2.69252 2.81486 2.65926 2.80504 2.63830 1.89166 2.39622 2.38636 2.55493 2.61833 2.83431 2.68818 2.69620 2.89382 2.87774 2.08767 2.08656 2.85014 2.71361 2.68919 2.74312 2.71148 2.70431 2.70663 2.67088 2.64954 2.06848 2.67862 2.62985 2.06549 2.07151 2.06637 2.64095 2.07243 2.63939 2.06796 2.70722 2.07027 2.07002 2.08894 2.08527 2.07906 2.08708 2.07879 2.08926 1.99077 2.01827 1.85922 2.05960 2.19300 2.04428 2.04589 1.94275 1.89155 1.91179 1.93057 1.91126 1.87454 2.09298 2.10130 2.08889 2.04948 2.15620 2.07749 2.13749 2.04140 2.10409 2.12807 2.10035 2.05472 2.05289 2.07935 2.15095 2.13404 2.06744 2.08171 2.00500 2.16778 2.11015 2.13745 2.03356 2.11203 2.13690 2.06885 2.07601 2.07631 2.06269 2.14418 2.08733 2.08524 2.11062 2.09101 2.12584 2.06622 2.10119 2.07905 2.10294 2.09956 2.05462 2.12900 2.10211 2.09608 2.08500 2.10245 2.09596 2.08477 1.92300 1.92224 1.84105 1.91636 1.92813 1.93201 1.94394 1.83561 1.91470 1.93246 1.91602 1.91978 -2.03462 1.13128 1.06220 -1.05443 -3.13981 1.04069 -2.15894 -0.98770 -3.08194 1.13725 3.11501 -0.04838 3.13588 0.00123 0.00329 -3.13988 3.08410 -0.05280 -0.05148 3.09481 -0.01675 -3.13578 3.11882 -0.00021 -3.11950 0.00441 0.02759 -3.13169 0.03891 -3.10740 2.16573 -0.98058 -2.07730 1.05958 -1.83043 1.32210 2.34874 -0.78191 0.28608 -2.84457 -2.95846 0.17237 0.17650 -2.97585 -0.00526 3.14064 -3.13980 0.00611 -0.00219 3.11598 3.11804 -0.04697 -0.00371 3.13948 3.13870 -0.00130 -0.00041 3.13837 3.14033 -0.00408 0.00083 -3.14086 -3.13989 0.00160 -3.13886 -0.00116 0.00120 3.13890 -0.01748 -3.10081 -3.13338 0.06648 -0.00796 3.11713 -3.13109 -0.00600 -3.12479 0.03274 -0.03917 3.11836 0.00460 -3.13414 -3.14151 0.00294 -0.00025 -3.14144 3.14145 0.00026 -0.00062 3.13956 -3.13815 0.00203 0.00013 -3.14006 3.14132 0.00113 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000010 0.004907 0.001439 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.222188e-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 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 5 6 6 7 7 7 8 8 8 8 10 10 11 13 13 13 14 15 16 16 17 18 18 19 20 21 21 22 22 23 23 24 25 25 25 26 26 26 15 25 17 26 11 37 9 12 10 14 9 11 16 9 12 27 28 12 18 15 14 19 21 22 17 20 29 20 19 30 32 31 23 33 24 34 24 35 36 38 39 40 41 42 43 1.4248 1.4896 1.4073 1.4844 1.3962 1.001 1.2681 1.2628 1.352 1.3856 1.4999 1.4225 1.4268 1.5312 1.5228 1.1047 1.1042 1.5083 1.436 1.423 1.4516 1.4349 1.4311 1.4323 1.4134 1.4021 1.0946 1.4174 1.3917 1.093 1.0962 1.0935 1.3975 1.0967 1.3967 1.0943 1.4326 1.0955 1.0954 1.1054 1.1035 1.1002 1.1044 1.1001 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 17 11 10 9 9 11 9 9 9 12 12 27 4 4 7 6 6 12 3 3 7 5 5 8 14 14 19 6 6 13 1 1 11 7 7 20 2 2 15 10 10 19 13 13 18 16 16 17 13 13 23 14 14 24 21 21 24 22 22 23 1 1 1 38 38 39 2 2 2 41 41 42 1 2 3 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 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 25 25 25 26 26 26 26 26 26 25 26 37 14 11 16 16 12 27 28 27 28 28 7 8 8 12 18 18 7 15 15 8 10 10 19 21 21 13 22 22 11 17 17 20 29 29 15 20 20 19 30 30 18 32 32 17 31 31 23 33 33 24 34 34 24 35 35 23 36 36 38 39 40 39 40 40 41 42 43 42 43 43 114.0529 115.6476 106.5216 118.0076 125.6553 117.1246 117.2192 111.3145 108.3924 109.5315 110.6167 109.4982 107.397 119.9166 120.3957 119.687 117.4163 123.5438 119.0389 122.4708 116.9587 120.5587 121.931 120.3419 117.7241 117.622 119.138 123.2399 122.2689 118.4582 119.2729 114.8817 124.2048 120.8988 122.4681 116.5138 121.0101 122.4406 118.5281 118.9496 118.9606 118.1823 122.8566 119.5963 119.4748 120.9287 119.8043 121.8018 118.3873 120.3892 119.1205 120.4904 120.2962 117.7179 121.9855 120.4421 120.0972 119.4606 120.4615 120.0907 119.4477 110.1774 110.1309 105.4859 109.8011 110.4775 110.6966 111.3803 105.1703 109.7071 110.7148 109.7819 109.999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 25 25 15 15 15 26 26 17 17 17 37 37 14 14 10 10 11 11 16 16 9 9 16 16 9 9 11 11 12 12 27 27 28 28 9 9 27 27 28 28 6 6 18 18 6 6 12 12 3 3 7 7 19 19 21 21 14 14 21 21 14 14 19 19 6 6 13 13 1 1 11 11 7 7 29 29 2 2 15 15 10 10 30 30 13 13 33 33 14 14 34 34 21 21 35 1 1 1 1 1 2 2 2 2 2 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 15 15 25 25 25 17 17 26 26 26 11 11 10 10 14 14 9 9 9 9 11 11 11 11 16 16 16 16 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 18 18 18 18 15 15 15 15 14 14 14 14 19 19 19 19 21 21 21 21 22 22 22 22 17 17 17 17 20 20 20 20 20 20 20 20 19 19 19 19 23 23 23 23 24 24 24 24 24 24 24 11 17 38 39 40 15 20 41 42 43 7 15 12 18 13 22 4 8 4 8 3 15 3 15 20 29 20 29 4 7 4 7 4 7 5 10 5 10 5 10 5 8 5 8 19 30 19 30 1 17 1 17 6 22 6 22 18 32 18 32 23 33 23 33 24 34 24 34 2 20 2 20 17 31 17 31 16 31 16 31 13 32 13 32 24 35 24 35 23 36 23 36 22 36 22 -116.5514 64.8348 60.8452 -60.4262 -179.9084 59.6071 -123.7175 -56.6525 -176.6342 65.103 178.4473 -2.7963 179.675 0.0626 0.1915 -179.899 176.7577 -2.9487 -2.8989 177.3948 -0.972 -179.6848 178.6843 -0.0285 -178.7313 0.2486 1.5826 -179.4376 2.2694 -178.0257 124.1433 -56.1518 -118.9669 60.738 -104.9111 75.7204 134.5149 -44.8536 16.3447 -163.0238 -169.5176 9.8614 10.1129 -170.508 -0.2919 179.9567 -179.8984 0.3502 -0.1144 178.5496 178.6672 -2.6688 -0.2119 179.8792 179.8327 -0.0761 -0.023 179.8193 179.9304 -0.2273 0.0491 -179.9557 -179.9036 0.0916 -179.8426 -0.0669 0.0697 179.8454 -1.007 -177.6689 -179.5415 3.7966 -0.4484 178.6027 -179.3833 -0.3322 -179.041 1.8757 -2.2473 178.6694 0.2583 -179.5816 -180.0026 0.1575 -0.0146 -179.9907 179.9903 0.0142 -0.0353 179.8836 -179.8012 0.1177 0.0072 -179.9123 179.9834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 334.21769999999975 AuxInfo=1/0/N:26,25,23,24,21,22,19,16,18,20,8,13,7,14,10,9,12,17,11,15,6,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.1,23.1/rA:43OOOO1O1N2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s7s8;s6;s3s7;s5s8s10;;s6s13;s1s11;s7;s2s15;s10;s13s18;s16s17;s13;s14;s21;s22s23;s1;s2;s8;s8;s16;s18;s20;s19;s21;s22;s23;s24;s3;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.034364 0.000000 2.678509 4.866831 0.000000 6.012939 6.298340 4.145049 0.000000 7.369747 8.823245 4.772585 3.541293 0.000000 7.725662 9.158892 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8.469390 5.094809 7.118272 6.519423 9.164837 4.125530 8.605473 10.703692 9.296774 2.818529 5.016923 2.731892 10.571123 11.263628 4.032806 11.605981 8.915722 11.284749 9.978933 2.905854 1.104436 6.717015 7.090998 6.025126 11.148295 4.483711 12.342393 12.660017 7.901459 12.130637 9.924710 4.245520 3.923338 2.600592 3.212196 0.000000 3.925490 2.065946 6.293963 8.324137 10.780390 9.759773 6.123954 8.448677 7.608285 10.440579 5.418667 9.903095 11.893829 10.529270 4.041939 5.642857 3.331163 11.799671 12.460907 4.364290 12.743575 10.117830 12.389010 11.103934 3.988988 1.100058 8.172665 8.453505 6.511924 12.362540 4.379330 13.512820 13.777922 9.135703 13.187865 11.000790 5.876810 4.906161 3.199669 4.369160 1.813670 0.000000 3.732060 2.128948 5.567515 7.210270 9.790915 8.316822 5.149978 7.409096 6.543878 9.125846 4.618960 8.790095 10.325068 8.959819 3.479671 4.678140 2.768307 10.463288 10.999306 3.571078 11.091081 8.447579 10.667399 9.371085 4.427952 1.105560 7.034094 7.620397 5.492977 11.123430 3.685345 12.048120 12.133445 7.465251 11.434531 9.232006 5.325220 5.297684 3.962578 4.939780 1.807906 1.806728 0.000000 0.3819127 0.0911295 0.0819700 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= 278 278 278 278 278 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 18145 NPrTT= 94125 LenC2= 14380 LenP2D= 44360. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.21D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 276 276 276 276 277 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1201.22730283735 -1201.19006508391 0.037237753439 -1201.49256876529 -0.302503681373 -1201.55644711996 -0.063878354674 -1201.60847370435 -0.052026584387 -1201.61307814123 -0.004604436881 -1201.61361629328 -0.000538152049 -1201.61368234052 -0.000066047237 -1201.61369599234 -0.000013651829 -1201.61369294470 0.000003047645 -1201.61370239366 -0.000009448959 -1201.61369822460 0.000004169053 -1201.61370303756 -0.000004812957 -1201.61370320837 -0.000000170803 -1201.61370321016 -0.000000001794 -1201.61370321030 -0.000000000143 -1201.61370321030 0.000000000005 -1201.61370321 17 1.197328557756e+03 -7.127055625774e+03 2.567780492669e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281472 IEndB= 281472 NGot= 939524096 MDV= 939345995 LenX= 939345995 LenY= 939259118 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. -2.36198122e+00 -1.81540183e+00 1.27686332e-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 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 8 8 7 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 0.001859415 -0.012836005 -0.008368970 -0.011039449 -0.003854047 0.006858219 -0.007286570 -0.015329454 -0.036121601 0.037915096 0.039668216 0.054813997 0.010476816 0.068662653 -0.042174555 0.004432532 -0.011813992 -0.008553125 0.000177674 0.003662413 0.009557130 -0.004096903 -0.006294235 -0.024393580 -0.034167516 -0.034824731 -0.045424334 -0.002540695 0.009263901 0.007848456 -0.006890195 -0.000195801 0.012906163 -0.008286955 -0.061483911 0.040120243 0.005541736 0.001133182 0.009269746 -0.007003998 -0.002929567 -0.014341804 0.014358203 0.005192365 0.010963636 0.008737138 0.007537164 0.006513883 0.013006844 0.010872214 0.009018225 -0.010770329 0.011821779 -0.003073954 0.012250455 -0.006737603 0.006313141 -0.001316441 0.000280067 0.000968600 -0.006993796 0.012429113 0.008675488 -0.016130205 0.011387782 -0.005474133 0.009149002 -0.013259045 -0.006766733 0.015152077 -0.010889055 0.004945546 -0.004267492 -0.009132758 -0.007931909 -0.004369167 -0.008024095 0.010358283 0.001602217 0.006550856 0.003975511 0.005259575 -0.000516061 0.005337266 -0.000526810 -0.001424214 -0.003181735 0.001164916 -0.000834897 -0.001012355 -0.002015999 -0.001029201 0.001564424 0.001357226 0.001176530 0.003715349 0.002280706 0.001020760 0.004563539 -0.001661184 0.000440514 -0.001660542 0.003463063 -0.001582005 0.002340422 0.001158006 -0.002960980 -0.002683343 0.007193615 0.006246042 0.010053431 0.001298143 0.007926525 -0.004250646 -0.006194916 0.004561344 0.000756803 -0.006649301 0.004218171 -0.005993955 -0.007515211 -0.001311367 -0.004537044 -0.006221445 -0.003823617 -0.004263474 -0.001889878 -0.002964952 -0.001229706 0.068662653 0.015308269 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1201.64921780501 -1201.64923394453 -0.000016139526 -1201.64923368226 0.000000262273 -1201.64923402449 -0.000000342231 -1201.64923405479 -0.000000030301 -1201.64923405996 -0.000000005172 -1201.64923406037 -0.000000000404 -1201.64923406036 0.000000000005 -1201.64923406042 -0.000000000055 -1201.64923406 9 1.195959265110e+03 -7.099062454318e+03 2.554870205548e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281472 IEndB= 281472 NGot= 939524096 MDV= 939345995 LenX= 939345995 LenY= 939259118 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.816463 -18.806574 -18.800446 -18.752971 -18.745276 -14.006747 -9.989812 -9.989005 -9.985666 -9.982891 -9.976263 -9.964072 -9.955585 -9.949156 -9.947719 -9.932224 -9.927090 -9.925525 -9.921292 -9.919875 -9.919620 -9.917371 -9.916768 -9.914885 -9.914408 -9.895899 -1.002368 -0.978212 -0.964196 -0.949594 -0.940293 -0.873973 -0.790736 -0.781852 -0.739613 -0.713878 -0.701740 -0.695843 -0.681615 -0.676773 -0.651492 -0.637506 -0.605478 -0.581563 -0.574677 -0.565028 -0.550703 -0.522669 -0.512432 -0.501766 -0.478204 -0.477110 -0.465841 -0.456383 -0.444342 -0.433606 -0.432288 -0.424048 -0.418952 -0.415465 -0.405275 -0.401898 -0.397146 -0.397010 -0.391087 -0.382614 -0.373884 -0.370497 -0.366799 -0.361007 -0.352125 -0.349520 -0.341871 -0.334198 -0.325983 -0.324100 -0.322597 -0.317717 -0.313456 -0.307895 -0.299368 -0.290871 -0.281489 -0.273864 -0.245588 -0.235853 -0.221977 -0.218239 -0.216858 -0.210702 -0.200724 -0.192589 -0.106209 -0.088914 -0.073781 -0.042810 -0.034383 -0.019161 -0.012315 0.002833 0.034193 0.049365 0.062996 0.083372 0.092476 0.095826 0.107143 0.107744 0.118868 0.119306 0.121412 0.126244 0.129018 0.132644 0.137529 0.140105 0.149068 0.150745 0.155234 0.157028 0.167727 0.171108 0.177082 0.181922 0.183908 0.185768 0.191101 0.195801 0.203025 0.207447 0.216958 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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 O O O O O N 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 -0.345080 -0.290240 -0.427631 -0.220397 -0.189913 -0.022874 0.227010 -0.578625 0.131181 0.057265 0.043540 0.111349 0.415815 -0.077976 0.046403 -0.341039 0.251502 -0.289704 -0.317369 -0.372306 -0.388108 -0.330748 -0.245723 -0.221275 -0.524681 -0.530068 0.278344 0.274230 0.286992 0.277703 0.256865 0.245594 0.237227 0.263716 0.231820 0.233558 0.388683 0.233848 0.262840 0.237208 0.253757 0.235777 0.231529 0.00000 -1.01695112e+00 -2.17375991e+00 -5.46686501e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5848 -5.5251 -1.3895 6.2561 -96.1011 -151.1630 -151.4475 1.9190 14.6376 -0.9329 36.8027 -18.2591 -18.5436 1.9190 14.6376 -0.9329 0.4649 -94.8570 5.9785 -15.2095 -46.8029 -33.9407 -43.5812 -2.0461 24.8217 7.6671 -11213.2025 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AuxInfo=1/0/N:26,25,23,24,21,22,19,16,18,20,8,13,7,14,10,9,12,17,11,15,6,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.1,23.1/rA:43OOOO1O1N2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s7s8;s6;s3s7;s5s8s10;;s6s13;s1s11;s7;s2s15;s10;s13s18;s16s17;s13;s14;s21;s22s23;s1;s2;s8;s8;s16;s18;s20;s19;s21;s22;s23;s24;s3;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000245039 EM64L-G09RevD.01 23-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C20H17NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.21769999999975 0 1 AuxInfo=1/0/N:26,25,23,24,21,22,19,16,18,20,8,13,7,14,10,9,12,17,11,15,6,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.1,23.1/rA:43OOOO1O1N2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s7s8;s6;s3s7;s5s8s10;;s6s13;s1s11;s7;s2s15;s10;s13s18;s16s17;s13;s14;s21;s22s23;s1;s2;s8;s8;s16;s18;s20;s19;s21;s22;s23;s24;s3;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21200.inp" -scrdir="/scratch/" chk=000245039-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 000245039 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 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 2 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 (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| 0.000231 0.000049 0.070340 0.026311 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.328529e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2146.5837420085 294 692 294 92 92 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 43 43 43 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 0 334.21769999999975 AuxInfo=1/0/N:26,25,23,24,21,22,19,16,18,20,8,13,7,14,10,9,12,17,11,15,6,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.1,23.1/rA:43OOOO1O1N2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s7s8;s6;s3s7;s5s8s10;;s6s13;s1s11;s7;s2s15;s10;s13s18;s16s17;s13;s14;s21;s22s23;s1;s2;s8;s8;s16;s18;s20;s19;s21;s22;s23;s24;s3;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.969274 0.000000 2.655901 4.875228 0.000000 6.099962 6.430727 4.307698 0.000000 7.563877 8.973302 5.015569 3.480054 0.000000 7.198019 8.278024 4.976167 3.411975 3.586929 0.000000 3.725019 4.279396 2.470918 2.398907 4.770171 4.409995 0.000000 5.300707 6.744611 2.803622 2.432600 2.438838 2.851457 2.620906 0.000000 4.999965 5.774233 3.046712 1.268069 3.393822 3.311024 1.499870 1.531228 0.000000 7.645551 8.798227 5.219304 3.185853 2.407045 1.351977 4.634120 2.594386 3.257638 0.000000 2.400230 3.769117 1.396188 3.721721 5.403113 5.093409 1.422513 3.093002 2.600100 5.411740 0.000000 6.822988 8.164980 4.291880 2.746093 1.262824 2.445508 3.924347 1.522825 2.521669 1.508254 4.594788 0.000000 9.624036 10.463824 7.460441 5.203632 5.059132 2.484863 6.696202 5.192121 5.529852 2.795641 7.519044 4.303887 0.000000 8.267650 9.166341 6.207008 4.451304 4.745524 1.385561 5.544315 4.232898 4.540119 2.346686 6.255058 3.720065 1.451601 0.000000 1.424755 2.472216 2.403302 4.868376 6.807498 6.353311 2.471234 4.515367 3.885334 6.777948 1.423046 6.012220 8.729996 7.416697 0.000000 4.220201 3.712278 3.736880 2.788679 5.827981 5.271167 1.426760 3.900980 2.497315 5.551925 2.432249 5.014079 7.313882 6.223001 2.798950 0.000000 2.508300 1.407254 3.711543 5.068274 7.579933 6.948164 2.872668 5.355831 4.368927 7.411791 2.467463 6.762021 9.173592 7.898865 1.413372 2.439382 0.000000 9.058909 10.117874 6.612549 4.119457 2.855478 2.456705 5.921798 3.901464 4.481369 1.435973 6.791256 2.537603 2.442937 2.796228 8.158754 6.719146 8.728727 0.000000 9.949719 10.874012 7.604030 5.035383 4.242929 2.858341 6.829430 5.025837 5.475294 2.435978 7.721747 3.809111 1.434860 2.469278 9.031108 7.507563 9.521129 1.391656 0.000000 3.776214 2.427925 4.225808 4.190292 7.142738 6.475104 2.479768 5.096980 3.812743 6.872669 2.831482 6.328167 8.527269 7.363609 2.438485 1.402079 1.417447 8.079778 8.825285 0.000000 10.722551 11.429297 8.689464 6.447416 6.477163 3.768963 7.888338 6.563191 6.817692 4.224584 8.702659 5.732590 1.431050 2.485558 9.834893 8.393615 10.200915 3.773848 2.521468 9.533058 0.000000 8.207041 8.981264 6.472368 5.227608 5.993497 2.421266 5.879435 5.033756 5.189635 3.649985 6.448121 4.865571 2.488337 1.432284 7.424362 6.441251 7.833639 4.228509 3.780284 7.389785 2.848745 0.000000 10.650752 11.260012 8.851246 6.973673 7.402241 4.230571 8.098042 7.071832 7.234025 5.031728 8.814008 6.498135 2.454468 2.845511 9.814916 8.530069 10.126832 4.896375 3.786802 9.529401 1.397531 2.455980 0.000000 9.459817 10.082504 7.838081 6.439392 7.194043 3.701363 7.187839 6.409890 6.518887 4.799943 7.778486 6.131900 2.847305 2.453684 8.683682 7.628412 9.004392 5.079434 4.280972 8.518541 2.456460 1.396701 1.432590 0.000000 1.489605 3.186688 3.686907 7.004507 8.362911 8.463960 4.684236 6.286416 5.960866 8.769195 3.465109 7.786574 10.916420 9.601650 2.445174 5.028959 3.138956 10.147417 11.132519 4.422607 12.067454 9.627573 12.061059 10.901580 0.000000 3.105345 1.484379 5.302803 7.339981 9.758274 8.666974 5.120525 7.400943 6.588004 9.360086 4.408428 8.849659 10.817179 9.446615 3.079402 4.733443 2.447865 10.726046 11.383235 3.553371 11.685058 9.058384 11.356013 10.077494 3.509250 0.000000 4.999311 6.654266 2.508870 3.152745 3.229014 2.573244 2.855390 1.104725 2.152335 2.779318 3.005440 2.173509 5.033058 3.883360 4.365345 4.179454 5.314197 4.190723 5.127559 5.233792 6.321374 4.454927 6.656413 5.847174 6.152699 7.095651 0.000000 5.027315 6.740782 2.490957 3.137453 2.577030 3.893262 2.905476 1.104209 2.166677 3.499728 3.046255 2.158883 6.193062 5.278159 4.417200 4.243919 5.398983 4.689672 5.912661 5.315605 7.582283 6.074370 8.121128 7.455963 5.820069 7.452113 1.780208 0.000000 5.313328 4.603379 4.612929 2.380346 5.746645 5.186199 2.151309 4.149985 2.623428 5.374354 3.409123 4.979749 6.971242 6.033192 3.893212 1.094595 3.439810 6.378821 7.101956 2.178370 8.011427 6.345266 8.222558 7.454985 6.091302 5.648324 4.570262 4.628779 0.000000 9.494528 10.595170 6.989591 4.419504 2.514223 3.413957 6.329290 4.209060 4.836642 2.176971 7.208442 2.707700 3.456104 3.886458 8.601821 7.137491 9.191826 1.093009 2.186749 8.526520 4.698876 5.318406 5.903360 6.161663 10.471885 11.305317 4.699059 4.805177 6.767778 0.000000 4.662986 2.624036 5.318643 4.839298 7.995703 7.245610 3.475654 6.058676 4.682747 7.655788 3.924807 7.197301 9.133179 8.028345 3.421380 2.185721 2.163009 8.785343 9.457264 1.093472 10.058787 7.999511 10.013971 9.031873 5.164346 3.760501 6.231802 6.322337 2.542264 9.232918 0.000000 11.019603 11.900407 8.651519 5.910734 4.932446 3.954528 7.835555 6.014480 6.450003 3.442396 8.767987 4.704134 2.192788 3.468088 10.084092 8.463749 10.545960 2.169449 1.096197 9.797029 2.769307 4.673762 4.158066 4.941201 12.179109 12.440761 6.179217 6.848963 7.985679 2.548165 10.387563 0.000000 11.731427 12.417178 9.631685 7.167503 6.971078 4.662715 8.786076 7.363775 7.637285 4.889977 9.654422 6.381339 2.185889 3.477370 10.819580 9.269544 11.172113 4.142952 2.761886 10.448162 1.096682 3.945427 2.170510 3.454622 13.050739 12.721621 7.212867 8.351008 8.815519 4.900202 10.946098 2.556589 0.000000 7.288674 8.096549 5.746480 5.088736 6.129320 2.613444 5.291032 4.749834 4.844032 3.960655 5.701742 4.916557 3.467454 2.169563 6.572828 5.867234 7.002890 4.834634 4.637018 6.689397 3.942773 1.094318 3.461633 2.183470 8.737854 8.079455 4.026009 5.742020 5.927274 5.891191 7.333969 5.608060 5.039428 0.000000 11.615690 12.138839 9.893882 8.002668 8.462371 5.325777 9.123010 8.165240 8.296410 6.107647 9.835495 7.583507 3.449008 3.940935 10.788925 9.491562 11.052540 5.882144 4.681986 10.443813 2.165373 3.440296 1.095536 2.190047 13.042227 12.178071 7.735428 9.215457 9.158433 6.847590 10.873787 4.874293 2.503360 4.361315 0.000000 9.641580 10.164286 8.262164 7.175026 8.141701 4.583543 7.671230 7.143862 7.182937 5.771493 8.162748 7.028860 3.942589 3.448546 8.929339 8.034654 9.193957 6.148047 5.376378 8.780669 3.440694 2.164448 2.189802 1.095407 11.110779 10.014347 6.489170 8.171348 7.923645 7.235258 9.244260 6.020213 4.349891 2.525646 2.509937 0.000000 2.034153 4.703590 1.001019 5.272757 5.929395 5.828035 3.261874 3.778665 4.020959 6.144593 1.935530 5.241625 8.299440 7.003172 2.347006 4.365625 3.757832 7.543998 8.505900 4.574391 9.484796 7.143971 9.561048 8.475521 3.036087 4.947772 3.384238 3.391338 5.337387 7.933034 5.639955 9.561568 10.453140 6.334969 10.578776 8.809517 0.000000 2.139352 3.786132 3.543424 6.691769 7.816856 8.371636 4.531132 5.942781 5.672917 8.506201 3.416518 7.385649 10.838313 9.595816 2.732090 4.970094 3.495467 9.832410 10.911623 4.562927 12.064997 9.784920 12.186027 11.110333 1.105421 4.410138 5.975118 5.332442 5.971252 10.047903 5.346623 11.924560 13.002413 8.974611 13.205099 11.422182 3.041572 0.000000 2.137307 2.507189 4.500543 7.330923 9.050407 9.038584 5.015775 6.948852 6.404509 9.379358 3.976786 8.445486 11.444078 10.128968 2.727368 5.048933 2.891030 10.745254 11.695066 4.176553 12.557720 10.100992 12.509296 11.335052 1.103494 2.928306 6.865790 6.564417 6.072682 11.086033 4.717670 12.736957 13.544253 9.200182 13.465814 11.500775 3.961300 1.807237 0.000000 2.074724 4.024609 4.226248 7.915735 9.016099 9.088242 5.595770 6.960203 6.808028 9.428476 4.279027 8.452093 11.548242 10.208482 3.341324 6.043733 4.114208 10.821558 11.796666 5.449756 12.681473 10.179432 12.631888 11.436561 1.100188 4.015052 6.720262 6.446223 7.120243 11.158038 6.185300 12.853191 13.680659 9.254676 13.600380 11.600160 3.391454 1.811987 1.812802 0.000000 2.395192 2.149063 4.762448 7.422298 9.502131 8.469390 5.094808 7.118271 6.519423 9.164837 4.125531 8.605473 10.703692 9.296774 2.818530 5.016922 2.731892 10.571123 11.263628 4.032806 11.605981 8.915722 11.284748 9.978933 2.905855 1.104436 6.717014 7.090998 6.025125 11.148296 4.483710 12.342392 12.660016 7.901459 12.130636 9.924709 4.245520 3.923339 2.600592 3.212197 0.000000 3.925491 2.065947 6.293963 8.324137 10.780391 9.759774 6.123953 8.448677 7.608285 10.440578 5.418667 9.903095 11.893829 10.529270 4.041939 5.642857 3.331164 11.799671 12.460907 4.364290 12.743575 10.117830 12.389010 11.103934 3.988988 1.100058 8.172665 8.453505 6.511925 12.362540 4.379331 13.512820 13.777922 9.135703 13.187865 11.000790 5.876810 4.906161 3.199669 4.369161 1.813669 0.000000 3.732060 2.128948 5.567515 7.210270 9.790914 8.316822 5.149978 7.409096 6.543878 9.125846 4.618960 8.790095 10.325068 8.959819 3.479671 4.678140 2.768307 10.463288 10.999306 3.571079 11.091080 8.447578 10.667399 9.371085 4.427952 1.105559 7.034094 7.620397 5.492977 11.123430 3.685346 12.048119 12.133444 7.465251 11.434530 9.232006 5.325220 5.297684 3.962578 4.939780 1.807906 1.806728 0.000000 C20H17NO5 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 0 334.21769999999975 AuxInfo=1/0/N:26,25,23,24,21,22,19,16,18,20,8,13,7,14,10,9,12,17,11,15,6,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.1,23.1/rA:43OOOO1O1N2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s7s8;s6;s3s7;s5s8s10;;s6s13;s1s11;s7;s2s15;s10;s13s18;s16s17;s13;s14;s21;s22s23;s1;s2;s8;s8;s16;s18;s20;s19;s21;s22;s23;s24;s3;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3819127 0.0911295 0.0819700 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= 18145 NPrTT= 94125 LenC2= 14380 LenP2D= 44360. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.21D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 276 276 276 276 276 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1201.27509597393 -1201.14157606842 0.133519905506 -1201.51232955694 -0.370753488517 -1201.57262542731 -0.060295870372 -1201.63907731939 -0.066451892076 -1201.64796121751 -0.008883898123 -1201.64890529108 -0.000944073569 -1201.64899964633 -0.000094355255 -1201.64902191978 -0.000022273449 -1201.64920872250 -0.000186802717 -1201.64921371508 -0.000004992585 -1201.64920865234 0.000005062747 -1201.64921557025 -0.000006917913 -1201.64921576477 -0.000000194518 -1201.64921576762 -0.000000002852 -1201.64921576775 -0.000000000129 -1201.64921576780 -0.000000000050 -1201.64921576783 -0.000000000028 -1201.64921577 18 1.195959467005e+03 -7.099062722697e+03 2.554870297916e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281956 IEndB= 281956 NGot= 939524096 MDV= 939345511 LenX= 939345511 LenY= 939258634 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523368 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= 660000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.86D-14 1.00D-09 XBig12= 7.51D+02 1.55D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.86D-14 1.00D-09 XBig12= 2.59D+02 1.89D+00. 129 vectors produced by pass 2 Test12= 1.86D-14 1.00D-09 XBig12= 9.95D-01 9.01D-02. 129 vectors produced by pass 3 Test12= 1.86D-14 1.00D-09 XBig12= 5.27D-04 1.35D-03. 103 vectors produced by pass 4 Test12= 1.86D-14 1.00D-09 XBig12= 1.46D-07 5.12D-05. 17 vectors produced by pass 5 Test12= 1.86D-14 1.00D-09 XBig12= 2.97D-11 4.01D-07. 3 vectors produced by pass 6 Test12= 1.86D-14 1.00D-09 XBig12= 5.05D-15 6.80D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 639 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.944 1.937 263.695 -28.436 -2.660 168.902 564.909 15.097 576.785 -82.979 -15.669 353.323 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5872.300S 2018-01-23T16:10:51.000+01:00 -18.81645 -18.80658 -18.80043 -18.75298 -18.74527 -14.00674 -9.98981 -9.98901 -9.98567 -9.98287 -9.97626 -9.96407 -9.95558 -9.94916 -9.94772 -9.93223 -9.92709 -9.92552 -9.92130 -9.91988 -9.91962 -9.91737 -9.91677 -9.91488 -9.91441 -9.89591 -1.00237 -0.97821 -0.96419 -0.94960 -0.94029 -0.87397 -0.79074 -0.78185 -0.73961 -0.71388 -0.70174 -0.69584 -0.68162 -0.67677 -0.65149 -0.63751 -0.60548 -0.58156 -0.57468 -0.56503 -0.55070 -0.52267 -0.51243 -0.50177 -0.47820 -0.47711 -0.46584 -0.45638 -0.44434 -0.43360 -0.43229 -0.42405 -0.41895 -0.41547 -0.40528 -0.40190 -0.39715 -0.39701 -0.39109 -0.38262 -0.37388 -0.37050 -0.36680 -0.36101 -0.35213 -0.34952 -0.34187 -0.33420 -0.32598 -0.32410 -0.32260 -0.31772 -0.31346 -0.30790 -0.29937 -0.29087 -0.28149 -0.27386 -0.24558 -0.23585 -0.22197 -0.21824 -0.21686 -0.21070 -0.20072 -0.19259 -0.10621 -0.08892 -0.07378 -0.04281 -0.03439 -0.01916 -0.01232 0.00284 0.03420 0.04937 0.06300 0.08338 0.09248 0.09581 0.10714 0.10775 0.11887 0.11932 0.12141 0.12624 0.12902 0.13264 0.13754 0.14011 0.14907 0.15074 0.15524 0.15703 0.16772 0.17111 0.17707 0.18193 0.18390 0.18577 0.19108 0.19580 0.20302 0.20742 0.21695 0.22131 0.22806 0.23142 0.23656 0.23899 0.24327 0.25524 0.25626 0.26477 0.26880 0.27348 0.27799 0.28312 0.28439 0.29020 0.29725 0.29994 0.30781 0.31453 0.31935 0.32588 0.32848 0.33445 0.33681 0.34132 0.34525 0.35174 0.35437 0.35467 0.36559 0.37009 0.37282 0.37561 0.37773 0.38590 0.38743 0.39234 0.39266 0.40031 0.40704 0.41827 0.42007 0.42381 0.42466 0.43265 0.44086 0.44795 0.45496 0.45902 0.46116 0.47404 0.48622 0.48664 0.49679 0.51493 0.51743 0.52400 0.53492 0.53768 0.55011 0.55319 0.56394 0.57873 0.58410 0.59046 0.60022 0.61694 0.62075 0.62365 0.62640 0.64425 0.67178 0.67799 0.69776 0.70567 0.71871 0.72408 0.73698 0.74541 0.75396 0.76995 0.78085 0.80195 0.80437 0.80822 0.83353 0.84200 0.84861 0.85789 0.87706 0.88281 0.89347 0.91081 0.91475 0.92724 0.93274 0.93750 0.94793 0.95244 0.96619 0.97335 0.97725 0.98051 0.98760 1.01286 1.01961 1.03699 1.05958 1.07558 1.07784 1.09181 1.10234 1.11226 1.12193 1.13101 1.14311 1.15265 1.15653 1.16374 1.18160 1.18626 1.19169 1.19927 1.21686 1.22871 1.26831 1.29022 1.40408 1.41825 1.45488 1.48093 1.51293 1.67268 1.69281 1.70648 1.72791 1.77199 22.25665 22.33491 22.46434 22.48800 22.51047 22.52086 22.52796 22.55831 22.56429 22.56682 22.59719 22.61688 22.65901 22.67385 22.68062 22.68646 22.69520 22.74697 22.76417 22.77461 31.56673 41.50952 41.52152 41.54211 41.54625 41.56730 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 O O O O O N 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 -0.345083 -0.290323 -0.427610 -0.220408 -0.189875 -0.022752 0.227252 -0.578750 0.131136 0.057439 0.043223 0.111185 0.415762 -0.078416 0.046561 -0.341014 0.251999 -0.289614 -0.317334 -0.372621 -0.388047 -0.330510 -0.245759 -0.221198 -0.524691 -0.530139 0.278368 0.274264 0.286980 0.277670 0.256876 0.245569 0.237219 0.263658 0.231837 0.233527 0.388687 0.233832 0.262830 0.237203 0.253754 0.235797 0.231517 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 O O O O O N C C C C C C C C C C C C C C C C C C C C -0.345083 -0.290323 -0.038923 -0.220408 -0.189875 -0.022752 0.227252 -0.026119 0.131136 0.057439 0.043223 0.111185 0.415762 -0.078416 0.046561 -0.054034 0.251999 -0.011945 -0.071765 -0.115744 -0.150829 -0.066852 -0.013923 0.012329 0.209175 0.190929 0.00000 1.19218421e+00 1.84111263e+00 -1.11677324e+00 3.25943804e+02 1.93670417e+00 2.63695391e+02 -2.84364870e+01 -2.65954569e+00 1.68902395e+02 -6.5819 -2.6289 -0.0002 0.0005 0.0009 4.7627 8.7362 15.5498 31.7849 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.5806 15.3804 31.7703 42.9468 61.8473 85.2392 88.9973 103.5136 112.4298 125.5768 147.6990 156.1889 163.0233 163.2489 180.4159 191.1836 226.3818 245.4199 258.0078 277.3669 317.2600 325.0390 346.7593 360.7226 388.1043 396.4946 397.2272 447.4759 471.9854 482.1216 486.6459 513.7172 515.2388 523.4359 576.9175 589.6752 592.4392 612.6305 621.1964 635.4413 641.9354 667.3970 675.9259 697.7840 753.2672 758.9113 761.0292 790.7055 805.1711 835.2394 840.5471 864.5570 866.7046 893.4277 908.8541 920.2587 930.1371 958.9224 969.4272 987.0945 998.0431 1003.3922 1011.2012 1016.2783 1035.2814 1060.4461 1109.8597 1113.7658 1116.8493 1140.8797 1142.1797 1153.8489 1163.8156 1167.1901 1175.5836 1181.9993 1218.6445 1233.3794 1243.3669 1250.1016 1277.6201 1291.9020 1302.8154 1309.1043 1363.4202 1384.2694 1396.6428 1404.7150 1405.4240 1420.1565 1431.0741 1440.0186 1454.9085 1455.3895 1460.6901 1474.4425 1482.3696 1487.8214 1502.0920 1548.1346 1552.8734 1584.0657 1589.6602 1607.2150 1614.3576 1623.7291 2980.1951 2985.2247 3018.8960 3077.4145 3082.9683 3087.9274 3123.5117 3128.7400 3131.5842 3133.8305 3138.6469 3155.5864 3155.6913 3170.7799 3176.4081 3178.3325 3400.4672 5.9945 5.1027 4.6685 6.2621 4.6519 5.7010 7.5343 3.9708 3.7981 3.6373 4.5874 1.2190 1.8373 1.5167 4.2535 3.5713 5.0468 5.8206 7.2241 5.9083 4.8207 5.6576 6.3307 4.1629 5.2445 7.1059 3.7057 3.2935 3.9207 3.9053 4.0666 4.9636 6.6600 5.9720 4.9662 6.4276 5.1003 6.9531 5.4976 3.8123 1.1177 4.7528 4.8141 4.7121 5.5291 3.3996 1.7820 3.3255 3.4755 1.6441 2.2291 4.1240 2.3984 1.7475 7.6553 3.5070 4.5592 7.6250 1.3698 1.3367 1.3329 1.3671 4.6444 2.2190 3.3080 3.0237 1.7030 1.2414 1.2430 1.2077 1.3553 1.3526 1.6860 1.1099 1.2758 2.2874 2.7796 1.9114 2.2058 1.7617 2.0352 2.5529 3.9625 2.0501 3.9571 1.2746 3.3577 2.6294 4.8223 2.2590 1.3289 1.4975 3.1376 1.0579 1.0610 1.1048 2.4304 1.0524 3.7277 7.5879 8.3261 8.8498 6.5116 9.2232 6.9930 6.6831 1.0304 1.0303 1.0595 1.1047 1.0992 1.1044 1.0871 1.1030 1.1042 1.0906 1.0893 1.0948 1.0882 1.0997 1.0966 1.0959 1.0631 0.0002 0.0007 0.0028 0.0068 0.0105 0.0244 0.0352 0.0251 0.0283 0.0338 0.0590 0.0175 0.0288 0.0238 0.0816 0.0769 0.1524 0.2066 0.2833 0.2678 0.2859 0.3522 0.4485 0.3191 0.4654 0.6582 0.3445 0.3886 0.5146 0.5348 0.5674 0.7718 1.0417 0.9640 0.9739 1.3168 1.0547 1.5375 1.2499 0.9069 0.2714 1.2473 1.2959 1.3518 1.8484 1.1536 0.6081 1.2250 1.3275 0.6758 0.9279 1.8162 1.0615 0.8219 3.7256 1.7498 2.3240 4.1310 0.7585 0.7673 0.7823 0.8109 2.7981 1.3503 2.0889 2.0034 1.2359 0.9073 0.9135 0.9261 1.0417 1.0610 1.3454 0.8909 1.0388 1.8829 2.4322 1.7132 2.0092 1.6221 1.9573 2.5104 3.9627 2.0701 4.3340 1.4391 3.8589 3.0569 5.6120 2.6843 1.6035 1.8296 3.9131 1.3203 1.3338 1.4151 3.1467 1.3725 4.9555 10.7150 11.8295 13.0837 9.6950 14.0371 10.7378 10.3814 5.3920 5.4094 5.6891 6.1638 6.1554 6.2044 6.2490 6.3617 6.3804 6.3104 6.3224 6.4233 6.3849 6.5142 6.5187 6.5223 7.2426 0.3421 1.0698 2.6299 1.7981 0.2897 0.7596 1.0769 2.3731 8.8117 2.0734 3.7296 0.6811 3.8718 5.5943 6.6775 5.1459 7.8530 0.4564 8.3399 7.2594 3.1560 16.0289 2.2604 19.1016 1.6507 2.3031 3.9512 3.0055 18.1433 28.7785 1.1557 1.3286 2.4377 14.3400 1.6318 10.3903 3.9728 3.7885 7.3738 6.3934 121.9351 7.3364 28.7640 0.5649 3.7397 8.2866 26.8975 35.1754 2.6034 34.0992 26.9167 10.2067 23.1324 10.7524 41.4190 2.6493 3.7347 119.0030 4.2593 3.4629 0.1286 0.1922 29.1457 3.0708 155.3452 76.5126 45.6912 12.4850 8.6496 1.8164 2.5993 1.3415 34.3005 1.2848 7.9101 37.4417 214.5777 16.7993 91.9147 7.1173 135.9605 1.8611 91.4167 220.6673 6.6530 100.7121 150.6589 25.5956 10.1722 7.1650 2.2782 23.2950 20.1642 16.6089 2.9020 6.7264 9.6347 22.8423 4.6878 21.2548 184.1207 81.8312 28.6200 205.1296 82.0552 7.4680 68.1157 55.6904 6.2265 24.4077 2.4205 20.3245 2.8439 21.7924 16.5172 9.9768 12.9296 25.2192 1.3542 21.9808 6.5706 5.1098 97.9014 8 8 8 8 8 7 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 -0.03 -0.03 0.02 -0.14 0.15 -0.04 0.03 -0.14 0.03 -0.02 -0.11 0.00 -0.06 -0.07 -0.06 0.07 -0.03 0.02 -0.04 -0.03 -0.01 0.00 -0.11 0.00 -0.02 -0.09 0.00 0.02 -0.03 -0.02 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