Gaussian 09 GINC-KIMIK2070 CBGUSER 000097662 EM64L-G09RevD.01 6-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 334.21769999999975 0 1 AuxInfo=1/0/N:25,26,24,23,19,22,17,15,18,12,9,10,20,21,16,8,7,11,14,13,6,3,4,5,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.1/rA:43OOO1OON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s9;s6s8;s8;s1s7;s3s10s11;s9;s2s13;s12s16;s10;s12;s4s15;s5s18s20;s6s19;s1;s2;s4;s5;s15;s17;s18;s19;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10597.inp" -scrdir="/scratch/" chk=000097662.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000097662 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 R46 1 1 2 2 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 15 15 16 17 18 18 19 19 20 22 23 23 23 24 24 24 25 25 25 26 26 26 13 23 16 24 14 20 25 21 26 11 22 8 9 13 11 12 10 15 14 18 14 17 19 16 20 27 17 28 21 29 22 30 21 31 32 33 34 35 36 37 38 39 40 41 42 43 1.3643 1.4253 1.3643 1.4253 1.2244 1.3634 1.4257 1.3615 1.4266 1.3534 1.3477 1.4171 1.4848 1.4064 1.3964 1.4138 1.4113 1.4077 1.4825 1.4027 1.4729 1.3986 1.4 1.3968 1.3994 1.0793 1.3905 1.0883 1.3903 1.0873 1.3851 1.0859 1.3894 1.085 1.0936 1.0946 1.0961 1.0946 1.0934 1.0946 1.0947 1.0935 1.0945 1.0946 1.0934 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A77 13 16 20 21 11 8 8 9 7 7 11 7 7 10 9 9 14 6 6 8 8 8 17 1 1 7 3 3 10 9 9 20 2 2 13 12 12 16 10 10 21 12 12 22 4 4 15 5 5 18 6 6 19 1 1 1 32 32 33 2 2 2 35 35 36 4 4 4 38 38 39 5 5 5 41 41 42 1 2 4 5 6 7 7 7 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 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 23 24 25 26 22 9 13 13 11 12 12 10 15 15 14 18 18 8 14 14 17 19 19 7 16 16 10 11 11 20 27 27 13 17 17 16 28 28 21 29 29 22 30 30 15 21 21 18 20 20 19 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 116.9542 116.9545 116.9837 117.0564 116.2597 119.1442 117.4812 123.3746 122.5145 121.226 116.2595 120.0104 123.236 116.7536 119.799 121.7179 118.4831 125.3762 114.8527 119.771 119.3098 119.5427 121.1475 124.3896 114.1533 121.457 121.4269 119.8123 118.7608 121.6411 123.9761 114.38 120.9025 118.7541 120.3433 120.1827 120.3857 119.4316 119.9372 120.9493 119.1134 118.5455 121.5698 119.8847 119.3842 120.3304 120.2854 119.6053 120.73 119.6648 124.0164 115.2378 120.7458 110.0836 107.7175 113.1005 107.4587 110.6179 107.632 110.812 108.2498 110.4495 108.6043 110.0328 108.6257 110.504 108.2656 110.6492 108.6376 110.0879 108.6318 110.4901 108.2558 110.6099 108.6707 110.1021 108.6491 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 13 13 13 24 24 16 16 16 25 25 20 20 20 26 26 21 21 21 22 22 11 11 9 9 13 13 8 8 13 13 8 8 9 9 7 7 12 12 7 7 11 11 7 7 15 15 7 7 10 10 9 9 18 18 9 9 14 14 6 6 8 8 8 8 19 19 8 8 17 17 1 1 7 7 9 9 27 27 2 2 13 13 10 10 29 29 12 12 30 30 4 4 15 15 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 13 13 23 23 23 16 16 24 24 24 20 20 25 25 25 21 21 26 26 26 11 11 22 22 8 8 8 8 9 9 9 9 13 13 13 13 11 11 11 11 12 12 12 12 10 10 10 10 15 15 15 15 14 14 14 14 18 18 18 18 14 14 14 14 17 17 17 17 19 19 19 19 16 16 16 16 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 21 21 21 21 7 16 32 33 34 13 17 35 36 37 15 21 38 39 40 18 20 41 42 43 8 14 19 31 11 12 11 12 10 15 10 15 1 16 1 16 6 14 6 14 17 19 17 19 14 18 14 18 20 27 20 27 3 11 3 11 21 29 21 29 3 10 3 10 16 28 16 28 22 30 22 30 2 17 2 17 4 21 4 21 12 28 12 28 5 20 5 20 6 31 6 31 5 18 5 18 -120.0031 59.9291 -106.9735 136.1443 17.3298 90.0062 -90.087 -59.2183 -178.2121 62.9799 89.9254 -90.0058 -61.5435 179.5928 60.6512 89.9947 -90.0069 -61.4871 179.6229 60.6893 -0.0238 -179.9675 0.0096 179.9987 0.0184 -179.9572 179.9999 0.0243 -0.0496 179.919 179.9701 -0.0614 179.9148 -0.0126 -0.1045 179.9681 -179.9444 -0.0033 0.0322 179.9734 -0.0206 179.9509 -179.9976 -0.0261 0.0643 -179.998 -179.9062 0.0315 -179.9858 -0.6226 -0.0163 179.3469 -179.9913 -0.0488 0.069 -179.9885 -0.0143 179.9412 179.9242 -0.1203 -0.0918 179.9648 179.9611 0.0177 0.0045 -179.9135 -179.9665 0.1155 0.0144 -179.9877 179.9854 -0.0168 -0.032 -179.9372 179.9024 -0.0028 -179.9474 -0.0162 0.6324 -179.4364 -179.9002 0.0186 0.007 179.9258 179.9791 -0.0193 0.0228 -179.9756 -0.0058 -179.9943 179.9963 0.0078 -0.0335 179.9648 -179.9641 0.0343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 258 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= 15426 LenP2D= 48436. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 8.17D-05 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 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00376 0.00435 0.00862 0.01229 0.01335 0.01362 0.01400 0.01646 0.01701 0.01787 0.01837 0.01931 0.01978 0.02021 0.02078 0.02080 0.02088 0.02110 0.02122 0.02134 0.02148 0.02167 0.02177 0.02183 0.02227 0.02262 0.02297 0.02321 0.02930 0.03812 0.04032 0.04519 0.10049 0.10197 0.10211 0.10328 0.10741 0.10773 0.10837 0.11059 0.13257 0.14896 0.15860 0.15963 0.15979 0.15993 0.16000 0.16000 0.16001 0.16017 0.16021 0.16032 0.16040 0.16155 0.16235 0.16476 0.16668 0.21608 0.22317 0.22961 0.23550 0.23705 0.24104 0.24274 0.24579 0.24853 0.24956 0.24968 0.24979 0.25022 0.25134 0.25292 0.25326 0.25961 0.27771 0.29957 0.32725 0.33548 0.34089 0.34233 0.34279 0.34282 0.34288 0.34319 0.34367 0.34418 0.34426 0.34440 0.34533 0.34680 0.35013 0.35123 0.35148 0.35290 0.35451 0.35917 0.36451 0.37182 0.39217 0.39993 0.40646 0.41587 0.41788 0.41851 0.42317 0.42612 0.44060 0.44935 0.45301 0.45646 0.46241 0.46653 0.47531 0.48409 0.49444 0.50225 0.51099 0.51694 0.52818 0.53651 0.54403 0.63549 0.90436 RFO step: Lambda=-1.50662823D-07. 1 2 0.00093249 0.00000065 0.00000039 0.00000002 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 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 A77 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 2.66355 2.81116 2.66378 2.80579 2.39784 2.66579 2.80387 2.66825 2.80373 2.56628 2.59132 2.74269 2.80577 2.68176 2.72821 2.73582 2.71348 2.69082 2.81786 2.67674 2.84245 2.69844 2.69750 2.73342 2.65793 2.05791 2.62268 2.06780 2.64663 2.06791 2.64454 2.06945 2.70059 2.06965 2.08496 2.07916 2.08868 2.08577 2.07898 2.09008 2.09052 2.07927 2.08641 2.08992 2.07920 2.08865 2.00432 2.01441 2.01173 1.99771 2.06553 2.07135 2.04013 2.17162 2.13580 2.11000 2.03684 2.08688 2.15103 2.04519 2.14220 2.10386 2.03657 2.15908 2.02843 2.09555 2.09279 2.07023 2.11998 2.11901 2.04309 2.12062 2.12398 2.12863 2.03052 2.12815 2.10011 2.05493 2.10316 2.06684 2.11190 2.08645 2.11353 2.08319 2.12136 2.06772 2.09383 2.08551 2.09279 2.10488 2.04784 2.13627 2.09802 2.07798 2.13601 2.06894 2.14862 2.01815 2.11638 1.92619 1.83606 1.91435 1.93175 1.93069 1.92268 1.93597 1.83549 1.91579 1.93178 1.92420 1.91884 1.91482 1.83762 1.94071 1.91928 1.91662 1.93349 1.91688 1.83905 1.93916 1.91885 1.91777 1.93084 -1.98239 1.19153 -1.02757 -3.11182 1.10389 1.15392 -2.04165 -1.03016 -3.11926 1.10055 2.13737 -1.05370 -1.16060 3.05801 0.96305 2.02506 -1.14106 -1.12654 3.09073 0.99893 -0.00162 3.12298 -0.02183 3.12825 0.06524 -3.11311 -3.06219 0.04265 -0.07928 3.04787 3.04700 -0.10904 3.07493 -0.10044 -0.05160 3.05622 3.13361 0.00963 0.02732 -3.09666 0.02463 -3.13707 3.13148 -0.03022 0.01962 3.12437 -3.10839 -0.00364 -3.13980 0.00434 -0.01233 3.13181 -3.09867 0.05318 0.07843 -3.05290 -0.00663 -3.12249 3.10027 -0.01558 -0.04092 3.09039 3.08434 -0.06754 -0.03543 3.09986 3.12686 -0.02104 0.00967 -3.13373 3.13083 -0.01257 0.00554 -3.08067 -3.10369 0.09328 3.13145 0.03820 -0.01263 -3.10588 -3.10898 0.03881 -0.02165 3.12614 -3.13341 0.03176 -0.01794 -3.13595 0.01764 -3.13291 -3.12214 0.01050 0.02815 -3.13784 3.11888 -0.04711 0.00009 -0.00001 -0.00006 -0.00004 0.00004 0.00003 -0.00005 0.00005 -0.00003 -0.00004 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00008 -0.00004 0.00003 -0.00006 0.00003 -0.00004 0.00000 -0.00001 -0.00004 -0.00005 -0.00001 -0.00002 -0.00001 -0.00007 0.00000 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00006 0.00004 -0.00003 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00002 0.00002 -0.00003 -0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00002 0.00004 -0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 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0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00008 -0.00017 0.00013 -0.00017 0.00001 -0.00003 -0.00007 0.00010 0.00001 0.00000 -0.00001 0.00000 -0.00006 0.00005 -0.00003 -0.00001 0.00004 -0.00001 0.00007 -0.00006 0.00005 0.00005 -0.00010 0.00001 -0.00013 0.00012 -0.00004 -0.00006 0.00010 -0.00007 -0.00010 0.00018 -0.00007 0.00016 -0.00008 -0.00002 -0.00012 0.00014 -0.00007 -0.00004 0.00011 -0.00004 0.00000 0.00003 -0.00002 0.00002 0.00001 0.00007 -0.00015 0.00009 -0.00001 -0.00004 0.00005 0.00009 0.00016 -0.00003 -0.00013 -0.00011 0.00004 -0.00007 0.00012 0.00001 -0.00006 0.00004 -0.00004 0.00004 -0.00001 0.00002 -0.00004 -0.00003 0.00002 0.00005 0.00005 -0.00002 -0.00004 0.00001 -0.00005 -0.00004 0.00018 0.00016 0.00017 0.00005 0.00004 0.00023 -0.00033 -0.00029 -0.00032 0.00039 0.00051 0.00068 0.00071 0.00068 -0.00156 -0.00134 0.00084 0.00084 0.00088 0.00004 0.00019 -0.00007 -0.00007 0.00026 0.00027 -0.00001 0.00000 -0.00031 -0.00065 -0.00002 -0.00036 0.00033 0.00009 0.00005 -0.00019 0.00002 -0.00014 0.00001 -0.00015 -0.00008 -0.00004 -0.00007 -0.00003 0.00026 0.00010 0.00058 0.00042 -0.00001 0.00023 -0.00035 -0.00010 -0.00009 -0.00013 0.00007 0.00003 -0.00021 -0.00011 -0.00037 -0.00026 -0.00012 -0.00008 0.00003 0.00007 0.00006 0.00000 0.00002 -0.00004 0.00000 0.00007 0.00004 0.00011 -0.00014 -0.00035 0.00008 -0.00012 0.00018 0.00006 -0.00006 -0.00018 -0.00015 -0.00010 0.00005 0.00010 0.00012 -0.00009 0.00001 -0.00019 0.00005 0.00005 -0.00002 -0.00002 -0.00018 0.00004 -0.00006 0.00016 0.00023 0.00000 -0.00013 -0.00013 0.00007 0.00001 -0.00015 0.00015 -0.00011 -0.00007 0.00001 0.00003 -0.00001 -0.00011 -0.00001 -0.00017 -0.00004 0.00005 -0.00018 0.00008 -0.00010 0.00003 0.00000 -0.00003 -0.00010 -0.00002 -0.00004 -0.00001 -0.00014 0.00000 -0.00007 -0.00002 -0.00004 -0.00003 -0.00003 -0.00005 -0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00007 -0.00016 0.00021 -0.00022 0.00000 -0.00003 -0.00009 0.00013 0.00003 -0.00001 -0.00002 -0.00003 -0.00002 0.00005 -0.00001 -0.00005 0.00005 0.00001 0.00010 -0.00010 0.00007 0.00005 -0.00012 -0.00005 -0.00011 0.00016 -0.00005 -0.00007 0.00012 -0.00003 -0.00019 0.00022 -0.00005 0.00017 -0.00011 -0.00001 -0.00013 0.00015 -0.00004 -0.00007 0.00011 -0.00002 -0.00003 0.00005 -0.00007 0.00010 -0.00002 0.00006 -0.00016 0.00010 -0.00002 -0.00004 0.00006 0.00020 0.00004 -0.00001 -0.00006 -0.00023 0.00008 -0.00003 0.00014 0.00004 -0.00003 -0.00005 -0.00006 0.00007 0.00000 0.00007 -0.00005 -0.00012 0.00004 0.00009 0.00008 0.00000 -0.00005 -0.00007 -0.00005 0.00052 0.00061 0.00069 0.00064 0.00052 0.00000 0.00027 -0.00043 -0.00046 -0.00049 0.00085 0.00088 0.00091 0.00093 0.00085 -0.00159 -0.00129 0.00116 0.00112 0.00113 0.00003 0.00017 -0.00005 -0.00006 0.00029 0.00031 0.00000 0.00002 -0.00032 -0.00068 -0.00001 -0.00038 0.00020 0.00010 -0.00011 -0.00021 0.00004 -0.00011 0.00002 -0.00013 -0.00010 -0.00007 -0.00008 -0.00005 0.00017 0.00004 0.00052 0.00039 0.00004 0.00021 -0.00032 -0.00015 -0.00006 0.00002 0.00006 0.00014 -0.00018 -0.00007 -0.00030 -0.00019 -0.00010 -0.00019 0.00003 -0.00005 0.00005 0.00003 0.00001 -0.00001 0.00003 0.00010 0.00007 0.00014 0.00004 -0.00025 0.00013 -0.00016 0.00006 0.00003 -0.00011 -0.00014 -0.00019 -0.00017 0.00008 0.00011 0.00016 -0.00012 0.00005 -0.00023 0.00002 0.00003 -0.00005 -0.00004 -0.00012 0.00017 -0.00010 0.00019 2.66378 2.81116 2.66365 2.80566 2.39791 2.66580 2.80372 2.66840 2.80362 2.56621 2.59133 2.74273 2.80577 2.68166 2.72820 2.73565 2.71343 2.69087 2.81768 2.67683 2.84235 2.69846 2.69749 2.73339 2.65783 2.05789 2.62264 2.06779 2.64648 2.06790 2.64447 2.06943 2.70056 2.06962 2.08493 2.07911 2.08867 2.08578 2.07896 2.09008 2.09051 2.07926 2.08638 2.08991 2.07919 2.08866 2.00440 2.01425 2.01195 1.99749 2.06553 2.07131 2.04004 2.17174 2.13583 2.10999 2.03682 2.08685 2.15101 2.04524 2.14219 2.10382 2.03662 2.15909 2.02853 2.09544 2.09286 2.07028 2.11986 2.11896 2.04297 2.12079 2.12393 2.12856 2.03064 2.12811 2.09992 2.05515 2.10311 2.06701 2.11179 2.08643 2.11340 2.08334 2.12131 2.06765 2.09393 2.08549 2.09276 2.10493 2.04776 2.13636 2.09800 2.07804 2.13585 2.06905 2.14860 2.01811 2.11645 1.92639 1.83611 1.91434 1.93169 1.93046 1.92276 1.93594 1.83563 1.91583 1.93176 1.92415 1.91878 1.91489 1.83762 1.94078 1.91923 1.91650 1.93353 1.91697 1.83913 1.93916 1.91880 1.91770 1.93078 -1.98188 1.19214 -1.02687 -3.11118 1.10441 1.15391 -2.04138 -1.03059 -3.11973 1.10006 2.13822 -1.05282 -1.15969 3.05894 0.96390 2.02347 -1.14235 -1.12538 3.09185 1.00006 -0.00159 3.12315 -0.02188 3.12819 0.06553 -3.11280 -3.06218 0.04268 -0.07959 3.04719 3.04699 -0.10942 3.07512 -0.10034 -0.05171 3.05602 3.13364 0.00952 0.02734 -3.09679 0.02453 -3.13713 3.13140 -0.03027 0.01979 3.12442 -3.10787 -0.00325 -3.13976 0.00455 -0.01265 3.13166 -3.09874 0.05320 0.07849 -3.05276 -0.00681 -3.12256 3.09998 -0.01577 -0.04102 3.09020 3.08438 -0.06759 -0.03538 3.09988 3.12687 -0.02105 0.00970 -3.13363 3.13089 -0.01243 0.00558 -3.08092 -3.10356 0.09313 3.13151 0.03823 -0.01274 -3.10602 -3.10917 0.03864 -0.02156 3.12625 -3.13325 0.03164 -0.01789 -3.13618 0.01766 -3.13288 -3.12219 0.01046 0.02803 -3.13767 3.11878 -0.04692 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000019 0.003676 0.000933 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.905627e-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 1 1 2 2 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 15 15 16 17 18 18 19 19 20 22 23 23 23 24 24 24 25 25 25 26 26 26 13 23 16 24 14 20 25 21 26 11 22 8 9 13 11 12 10 15 14 18 14 17 19 16 20 27 17 28 21 29 22 30 21 31 32 33 34 35 36 37 38 39 40 41 42 43 1.4095 1.4876 1.4096 1.4848 1.2689 1.4107 1.4837 1.412 1.4837 1.358 1.3713 1.4514 1.4848 1.4191 1.4437 1.4477 1.4359 1.4239 1.4911 1.4165 1.5042 1.428 1.4275 1.4465 1.4065 1.089 1.3879 1.0942 1.4005 1.0943 1.3994 1.0951 1.4291 1.0952 1.1033 1.1002 1.1053 1.1037 1.1001 1.106 1.1063 1.1003 1.1041 1.1059 1.1003 1.1053 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A77 13 16 20 21 11 8 8 9 7 7 11 7 7 10 9 9 14 6 6 8 8 8 17 1 1 7 3 3 10 9 9 20 2 2 13 12 12 16 10 10 21 12 12 22 4 4 15 5 5 18 6 6 19 1 1 1 32 32 33 2 2 2 35 35 36 4 4 4 38 38 39 5 5 5 41 41 42 1 2 4 5 6 7 7 7 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 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 23 24 25 26 22 9 13 13 11 12 12 10 15 15 14 18 18 8 14 14 17 19 19 7 16 16 10 11 11 20 27 27 13 17 17 16 28 28 21 29 29 22 30 30 15 21 21 18 20 20 19 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 114.8393 115.4171 115.2638 114.4602 118.3463 118.6794 116.8907 124.4245 122.3722 120.8939 116.7024 119.5695 123.2449 117.1806 122.7389 120.5426 116.6869 123.7063 116.2206 120.0659 119.9081 118.6157 121.4659 121.4104 117.0602 121.5027 121.6953 121.9617 116.3403 121.9337 120.3273 117.7388 120.502 118.421 121.0032 119.5446 121.0964 119.358 121.5448 118.4714 119.9674 119.4912 119.9082 120.6006 117.3323 122.399 120.2078 119.0594 122.3844 118.5417 123.1068 115.6316 121.2598 110.3625 105.1987 109.6844 110.6812 110.6204 110.1612 110.9229 105.166 109.7667 110.6831 110.2485 109.9412 109.7112 105.2878 111.1944 109.9665 109.8141 110.781 109.8291 105.37 111.1058 109.9418 109.8803 110.6288 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 13 13 13 24 24 16 16 16 25 25 20 20 20 26 26 21 21 21 22 22 11 11 9 9 13 13 8 8 13 13 8 8 9 9 7 7 12 12 7 7 11 11 7 7 15 15 7 7 10 10 9 9 18 18 9 9 14 14 6 6 8 8 8 8 19 19 8 8 17 17 1 1 7 7 9 9 27 27 2 2 13 13 10 10 29 29 12 12 30 30 4 4 15 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 13 13 23 23 23 16 16 24 24 24 20 20 25 25 25 21 21 26 26 26 11 11 22 22 8 8 8 8 9 9 9 9 13 13 13 13 11 11 11 11 12 12 12 12 10 10 10 10 15 15 15 15 14 14 14 14 18 18 18 18 14 14 14 14 17 17 17 17 19 19 19 19 16 16 16 16 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 21 21 21 7 16 32 33 34 13 17 35 36 37 15 21 38 39 40 18 20 41 42 43 8 14 19 31 11 12 11 12 10 15 10 15 1 16 1 16 6 14 6 14 17 19 17 19 14 18 14 18 20 27 20 27 3 11 3 11 21 29 21 29 3 10 3 10 16 28 16 28 22 30 22 30 2 17 2 17 4 21 4 21 12 28 12 28 5 20 5 20 6 31 6 31 5 18 5 -113.5829 68.2696 -58.8752 -178.2942 63.248 66.1146 -116.978 -59.0241 -178.7207 63.0569 122.4625 -60.3725 -66.4972 175.211 55.1788 116.0275 -65.3777 -64.546 177.086 57.2346 -0.0927 178.9338 -1.2509 179.2354 3.738 -178.3678 -175.4504 2.4438 -4.5423 174.6301 174.5801 -6.2474 176.1803 -5.7546 -2.9565 175.1086 179.5425 0.5515 1.5652 -177.4258 1.4115 -179.7407 179.4207 -1.7315 1.1244 179.0134 -178.0976 -0.2086 -179.8975 0.2485 -0.7066 179.4393 -177.5409 3.0469 4.4939 -174.9183 -0.3801 -178.9054 177.6326 -0.8927 -2.3444 177.0662 176.7199 -3.8695 -2.0298 177.6088 179.156 -1.2054 0.554 -179.5493 179.3831 -0.7202 0.3172 -176.5095 -177.8285 5.3448 179.4189 2.1887 -0.7234 -177.9537 -178.1314 2.2236 -1.2402 179.1148 -179.5313 1.8195 -1.0276 -179.6768 1.0105 -179.5024 -178.8855 0.6016 1.6131 -179.7852 178.6988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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AuxInfo=1/0/N:25,26,24,23,19,22,17,15,18,12,9,10,20,21,16,8,7,11,14,13,6,3,4,5,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.1/rA:43OOO1OON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s9;s6s8;s8;s1s7;s3s10s11;s9;s2s13;s12s16;s10;s12;s4s15;s5s18s20;s6s19;s1;s2;s4;s5;s15;s17;s18;s19;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.803456 0.000000 6.550444 7.871018 0.000000 4.587336 7.365915 6.445795 0.000000 6.554256 9.126183 5.029252 2.941392 0.000000 6.208522 6.481548 2.779869 7.896797 7.320197 0.000000 2.466880 3.782375 4.243338 4.964565 5.774413 3.794150 0.000000 3.758572 4.244428 3.716285 6.235634 6.559162 2.470728 1.451371 0.000000 2.993796 5.046583 3.720289 3.733743 4.290802 4.295825 1.484750 2.525726 0.000000 4.420589 6.293364 2.412839 4.234448 3.735575 3.764486 2.523983 2.891698 1.435911 0.000000 4.995008 5.684746 2.427593 6.573607 6.233686 1.358018 2.536641 1.443708 2.939230 2.544875 0.000000 4.243586 3.713787 4.886832 7.480864 7.996470 2.852758 2.521933 1.447736 3.863611 4.338982 2.461430 0.000000 1.409490 2.479733 5.655965 5.297433 6.711889 4.915547 1.419128 2.446129 2.569186 3.848962 3.792198 2.837169 0.000000 5.306989 6.628426 1.268883 5.723746 4.894857 2.431407 2.975370 2.553955 2.569294 1.491145 1.504160 3.852452 4.389520 0.000000 2.804318 5.393776 4.853550 2.406309 3.763877 5.715462 2.559316 3.851203 1.423923 2.440769 4.360575 5.075746 3.070398 3.836876 0.000000 2.435960 1.409612 6.478255 6.716430 8.116549 5.108766 2.500285 2.834900 3.888047 5.021999 4.275784 2.433038 1.446463 5.245106 4.509367 0.000000 3.718291 2.403208 6.170062 7.670717 8.672224 4.280707 2.905106 2.489285 4.388402 5.220475 3.778322 1.427952 2.467079 5.041176 5.328915 1.387864 0.000000 5.347164 7.519387 2.801658 3.742890 2.424090 4.901972 3.827430 4.306719 2.476979 1.416472 3.824618 5.753645 5.042453 2.475301 2.806568 6.317084 6.613450 0.000000 5.670278 4.893764 5.042838 8.703016 8.885986 2.436202 3.810182 2.472460 4.997011 5.156004 2.780636 1.427453 4.263887 4.283464 6.311125 3.747660 2.490914 6.526458 0.000000 4.114856 6.781997 5.055795 1.410673 2.489477 6.515636 3.850016 4.998101 2.474779 2.825084 5.208027 6.322662 4.475657 4.313748 1.406516 5.914932 6.694785 2.432370 7.466336 0.000000 5.251688 7.751625 4.202038 2.488510 1.411978 6.178262 4.363313 5.193957 2.879215 2.458377 4.999346 6.620721 5.317665 3.784630 2.458303 6.712896 7.263136 1.400535 7.568710 1.429093 0.000000 6.467141 6.132759 4.150565 8.838434 8.552070 1.371265 4.261396 2.810266 5.126852 4.888146 2.343699 2.441893 5.078346 3.698953 6.532924 4.874688 3.758186 6.134064 1.399430 7.504393 7.339730 0.000000 1.487600 3.041607 7.412204 5.183049 7.276493 7.047570 3.506092 4.669473 4.003842 5.348186 5.889640 5.001857 2.441558 6.209822 3.731061 3.072983 4.334162 6.209705 6.376323 4.883548 6.046914 7.235707 0.000000 3.033867 1.484758 8.568300 7.291283 9.299901 7.359724 4.422373 5.072235 5.490972 6.811762 6.490562 4.697922 3.119686 7.311482 5.582746 2.447060 3.479010 7.924127 5.889928 6.898495 7.983265 7.083425 3.528085 0.000000 5.570515 8.370215 7.112819 1.483743 3.078107 8.783271 6.002223 7.238643 4.747259 5.078363 7.487812 8.503215 6.336041 6.526946 3.520813 7.757227 8.715599 4.389957 9.700030 2.445012 3.090261 9.779273 5.842614 8.407142 0.000000 7.121206 9.701675 6.002503 3.148660 1.483669 8.202839 6.536899 7.375760 5.094205 4.686678 7.119642 8.779617 7.378746 5.848123 4.404990 8.766905 9.383650 3.478377 9.697284 3.117043 2.435117 9.401956 7.976051 9.658451 3.477007 0.000000 2.051014 4.799386 5.838638 2.577423 4.628011 6.376329 2.804059 4.235890 2.186194 3.439741 5.026562 5.251217 2.773397 4.743304 1.088999 4.161573 5.207286 3.894953 6.596345 2.142438 3.429746 7.027041 2.961886 4.838536 3.703755 5.116468 0.000000 4.582337 2.611282 7.084860 8.715173 9.764549 4.936405 3.998865 3.489052 5.481975 6.289368 4.661736 2.202362 3.454975 6.013233 6.397718 2.147694 1.094233 7.689583 2.752644 7.773249 8.355922 4.143294 5.052005 3.666277 9.761370 10.459407 6.214472 0.000000 6.393814 8.445902 2.427196 4.645760 2.648545 4.971277 4.686601 4.909039 3.457003 2.163728 4.125502 6.325442 5.984800 2.634064 3.900618 7.185406 7.332098 1.094288 6.903923 3.430983 2.165650 6.297136 7.240063 8.899565 5.137977 3.690066 4.989072 8.379856 0.000000 6.294091 5.027789 6.104807 9.652396 9.958066 3.419746 4.705202 3.470035 5.986298 6.231965 3.875224 2.189919 4.920163 5.377301 7.249395 4.111854 2.732142 7.611645 1.095104 8.458002 8.626829 2.172077 6.904475 6.039417 10.662258 10.750465 7.436469 2.538433 7.998975 0.000000 7.551357 7.065005 4.737098 9.866723 9.410511 2.092648 5.355164 3.904450 6.177212 5.825393 3.311014 3.446467 6.156818 4.524039 7.591146 5.867334 4.664043 6.993503 2.179118 8.513602 8.257104 1.095210 8.292046 8.022870 10.787721 10.259694 8.112783 4.874209 7.033335 2.525247 0.000000 2.138328 2.374137 7.995210 6.267977 8.310376 7.259651 3.972515 4.908357 4.769835 6.095053 6.227748 4.917443 2.721678 6.775451 4.698457 2.792426 4.001805 7.085288 6.225235 5.922226 7.041645 7.240977 1.103311 3.057178 6.944962 9.017130 3.956495 4.516354 8.086033 6.588997 8.251570 0.000000 2.069224 3.788643 8.164462 4.949226 7.364834 8.014857 4.348982 5.621261 4.603563 5.960360 6.803232 6.027914 3.329641 6.982892 3.996479 4.011911 5.335672 6.643613 7.422906 4.957987 6.251202 8.264607 1.100246 3.923918 5.519774 7.945903 3.062809 6.025391 7.707636 7.956821 9.332779 1.812530 0.000000 2.131263 3.766193 6.942220 5.071235 6.889693 6.753526 3.452838 4.544499 3.790523 4.979751 5.605269 5.012496 2.744637 5.812618 3.614076 3.517870 4.580462 5.790295 6.317544 4.661486 5.689236 7.040981 1.105284 4.494480 5.534999 7.762773 3.089163 5.362871 6.766755 6.918161 8.080381 1.816007 1.808444 0.000000 2.376110 2.143178 8.293559 6.320883 8.482135 7.442027 4.130926 5.050880 4.952902 6.332327 6.423532 4.992902 2.861454 7.033339 4.809267 2.739091 3.972137 7.315789 6.300897 6.050681 7.218513 7.367539 3.043496 1.103742 7.449293 8.770364 3.969925 4.406425 8.336364 6.619813 8.370553 2.898121 3.245732 4.074742 0.000000 3.814609 2.066279 9.612461 8.045906 10.214259 8.351914 5.431075 6.079911 6.483506 7.832216 7.512910 5.614448 4.072045 8.352019 6.484795 3.332340 4.299380 8.924244 6.747497 7.770028 8.920155 8.002110 3.965290 1.100149 9.086019 10.563781 5.657160 4.295309 9.918563 6.782934 8.908241 3.307195 4.202141 4.971070 1.812826 0.000000 3.725754 2.130383 8.563235 7.748520 9.580225 7.198873 4.639183 5.085723 5.749251 6.969538 6.440037 4.600849 3.535236 7.341913 5.970994 2.752060 3.452285 8.111633 5.657522 7.275316 8.262687 6.842543 4.475920 1.106022 8.972716 9.855925 5.337651 3.524506 9.032175 5.741568 7.722472 4.076403 4.913862 5.387767 1.812878 1.806543 0.000000 5.245927 7.990217 7.164969 2.128970 3.731281 8.671544 5.809425 7.052730 4.684268 5.120014 7.379527 8.251822 6.045518 6.520350 3.537508 7.427337 8.403853 4.620149 9.463440 2.774653 3.511182 9.605375 5.263115 8.163210 1.106255 4.413937 3.624471 9.425555 5.407991 10.392123 10.621176 6.346551 4.949131 4.823171 7.260386 8.785463 8.831035 0.000000 6.139934 8.926489 8.151787 2.067141 3.878840 9.786784 6.855458 8.150864 5.660388 6.081147 8.474968 9.373137 7.052104 7.549064 4.341000 8.440982 9.484891 5.394396 10.614274 3.331308 4.045161 10.753073 6.362817 8.818873 1.100304 3.929653 4.333160 10.505385 6.129828 11.551653 11.776259 7.450167 5.867990 6.172323 7.803432 9.421938 9.400908 1.807142 0.000000 6.342467 9.119788 6.810298 2.145926 2.362381 8.772200 6.400110 7.504217 5.027023 5.043770 7.542809 8.847758 6.938997 6.413315 3.989543 8.380498 9.221127 4.097208 9.947239 2.713382 2.806806 9.871595 6.677000 9.232606 1.104081 2.890424 4.421152 10.293484 4.646227 10.957236 10.828737 7.775219 6.464898 6.269890 8.308526 9.971931 9.742926 1.808544 1.814304 0.000000 7.292694 9.710366 5.664958 3.814358 2.130158 7.820172 6.470946 7.169433 5.099633 4.576253 6.822585 8.547354 7.395960 5.577465 4.620925 8.715414 9.223936 3.446931 9.376176 3.533821 2.748708 9.015599 8.304959 9.631768 4.421807 1.105938 5.384595 10.277061 3.535795 10.422561 9.824572 9.293839 8.361712 8.158384 8.793719 10.588410 9.705793 5.324695 4.895434 3.927629 0.000000 8.134235 10.755195 6.731176 3.941996 2.068144 9.090325 7.572351 8.385887 6.110460 5.620135 8.054477 9.805339 8.424644 6.715054 5.414702 9.825403 10.438994 4.318399 10.689955 4.071071 3.327206 10.331228 8.910943 10.721343 3.920565 1.100268 6.109527 11.519879 4.347233 11.755087 11.154967 9.971748 8.834609 8.645122 9.817095 11.608624 10.940660 4.869698 4.230556 3.139068 1.806578 0.000000 6.656252 9.295060 6.616098 2.465956 2.145665 8.576033 6.443191 7.445909 5.057231 4.962886 7.401963 8.797848 7.095583 6.265437 4.116908 8.487491 9.241043 3.951062 9.831734 2.850432 2.713543 9.690335 7.491539 9.126893 2.939668 1.105267 4.624370 10.302230 4.411356 10.849111 10.610402 8.544135 7.336906 7.386484 8.174589 9.975378 9.363252 3.978711 3.190856 2.659537 1.809988 1.813585 0.000000 0.2836498 0.1571461 0.1056684 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= 285 285 285 285 285 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= 15347 LenP2D= 48008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 9.50D-05 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= 284 284 285 285 285 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1201.27155852124 -1201.28354228280 -0.011983761569 -1200.88501634146 0.398525941347 -1201.48900220724 -0.603985865778 -1201.56415104827 -0.075148841033 -1201.58109230795 -0.016941259686 -1201.58690978485 -0.005817476899 -1201.58759674378 -0.000686958928 -1201.58770069731 -0.000103953527 -1201.58771495626 -0.000014258955 -1201.58771505868 -0.000000102418 -1201.58771456689 0.000000491796 -1201.58771424104 0.000000325847 -1201.58771371958 0.000000521458 -1201.58784129572 -0.000127576141 -1201.58785588470 -0.000014588978 -1201.58785568447 0.000000200230 -1201.58785590444 -0.000000219972 -1201.58785590906 -0.000000004617 -1201.58785590915 -0.000000000094 -1201.58785590926 -0.000000000111 -1201.58785590929 -0.000000000024 -1201.58785590927 0.000000000021 -1201.58785591 23 1.198035468665e+03 -7.423045831242e+03 2.715125322953e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281472 IEndB= 281472 NGot= 402653184 MDV= 402475083 LenX= 402475083 LenY= 402388206 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. 1.10264955e+00 2.74254826e+00 1.98635955e-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 -0.028594704 0.000247571 0.018621537 0.007980795 0.021844516 -0.025380614 -0.030556406 -0.060846210 -0.001629831 -0.014467856 0.019104224 0.028944291 -0.027523887 -0.001640957 -0.027848106 -0.010658914 0.000063298 -0.000372268 -0.022536775 0.011339611 0.002606247 0.002518721 0.006214429 0.002030881 0.010780786 0.013213415 0.000520427 0.008969047 -0.010091031 -0.000977136 -0.009723302 -0.018137952 -0.000067295 0.011008890 0.007234895 -0.001018733 -0.008705702 -0.008716830 -0.002446978 0.003258120 0.035250437 0.000498543 -0.005708107 0.007711899 -0.000857842 0.032537747 -0.035782016 0.002823262 0.009293872 0.017855592 -0.000119737 0.003459475 -0.002777822 0.000810680 0.009139267 -0.009280223 -0.000528536 0.022576758 0.000530890 -0.005872776 0.007685326 -0.017519395 0.004806983 0.015103820 -0.013099878 -0.000344344 -0.002195648 0.024595119 -0.016879170 0.002809928 0.008980717 0.016805724 -0.007473480 0.006049996 -0.014061445 -0.008691554 -0.000133853 0.014488715 0.008757625 0.004940688 0.001606764 0.004603392 0.001386803 -0.000000771 0.001694071 -0.005452921 -0.000485884 0.005555681 0.002137050 -0.000057849 0.004913437 -0.006244868 -0.000178700 0.006283122 0.002832598 -0.001011746 -0.008642734 0.001311062 -0.001172779 0.005083184 -0.002405163 -0.002391143 -0.006433195 0.000205217 0.006485701 0.002250154 0.004114621 -0.003326601 0.004887748 -0.004894302 0.006263463 0.006870138 0.002608462 -0.007081559 -0.002666413 0.003497503 0.003639706 -0.003511046 -0.005261695 -0.006323439 0.003264771 -0.006511487 0.006508453 -0.004457243 -0.000762710 -0.003495762 0.001261088 0.006288700 0.006469668 0.060846210 0.012602798 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1201.62502638865 -1201.62507899266 -0.000052604003 -1201.62507772116 0.000001271499 -1201.62507924616 -0.000001525002 -1201.62507931185 -0.000000065688 -1201.62507934008 -0.000000028229 -1201.62507934398 -0.000000003904 -1201.62507934416 -0.000000000180 -1201.62507934414 0.000000000024 -1201.62507934417 -0.000000000032 -1201.62507934 10 1.196006382459e+03 -7.349546863211e+03 2.679757432559e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281472 IEndB= 281472 NGot= 402653184 MDV= 402475083 LenX= 402475083 LenY= 402388206 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 -18.804051 -18.799687 -18.791648 -18.787713 -18.739836 -14.005086 -9.988766 -9.984644 -9.978205 -9.972565 -9.969225 -9.958115 -9.954646 -9.952071 -9.947928 -9.947815 -9.945746 -9.944376 -9.941904 -9.940895 -9.938136 -9.928245 -9.927341 -9.921366 -9.911271 -9.909708 -0.988149 -0.972926 -0.964199 -0.952550 -0.935778 -0.872930 -0.809275 -0.787729 -0.744549 -0.722725 -0.705282 -0.693980 -0.684075 -0.652910 -0.648265 -0.639569 -0.628639 -0.603888 -0.582326 -0.579243 -0.554665 -0.549325 -0.505068 -0.495161 -0.487451 -0.484069 -0.466074 -0.453130 -0.446673 -0.445321 -0.432022 -0.427468 -0.421034 -0.418176 -0.410586 -0.409584 -0.401772 -0.397219 -0.391982 -0.390386 -0.386040 -0.384150 -0.380377 -0.374663 -0.370595 -0.359411 -0.351569 -0.346087 -0.331485 -0.330320 -0.324391 -0.318582 -0.307048 -0.303231 -0.290444 -0.279480 -0.268272 -0.259139 -0.240668 -0.234014 -0.229445 -0.224255 -0.214231 -0.204946 -0.200745 -0.192966 -0.124283 -0.072961 -0.065023 -0.052601 -0.021308 0.004195 0.013814 0.030934 0.038793 0.046450 0.049210 0.083093 0.090122 0.099082 0.101287 0.104818 0.113442 0.117935 0.124164 0.128480 0.133778 0.136100 0.140524 0.147477 0.152451 0.154192 0.157332 0.158961 0.160227 0.162665 0.166579 0.173961 0.176918 0.181972 0.191738 0.198556 0.204277 0.206543 0.210838 0.212534 0.221378 0.226142 0.226579 0.234893 0.239615 0.242907 0.248087 0.252473 0.256829 0.262573 0.268691 0.272331 0.274638 0.280025 0.284602 0.287643 0.295169 0.297048 0.299757 0.303503 0.309936 0.313402 0.319315 0.319888 0.327608 0.331782 0.338464 0.348726 0.357216 0.359188 0.363618 0.369252 0.376080 0.380821 0.385730 0.391687 0.397698 0.405798 0.409510 0.413080 0.422573 0.427661 0.431925 0.437791 0.445657 0.456853 0.470906 0.480731 0.487927 0.496112 0.503725 0.507031 0.511922 0.520429 0.528807 0.534285 0.544260 0.556092 0.560221 0.571493 0.590928 0.597629 0.603767 0.611160 0.625347 0.626633 0.637356 0.651934 0.666710 0.674014 0.687671 0.691906 0.716933 0.737093 0.745455 0.755481 0.788433 0.803469 0.816737 0.822326 0.830776 0.839067 0.844386 0.859270 0.866572 0.873158 0.875550 0.885609 0.888400 0.902543 0.916498 0.924133 0.947300 0.951634 0.956887 0.968920 0.980871 0.995917 0.997578 1.017328 1.034091 1.053360 1.061864 1.071691 1.075598 1.087172 1.088596 1.099690 1.107744 1.112502 1.119909 1.124148 1.131890 1.141094 1.150190 1.167519 1.168790 1.175908 1.185924 1.188911 1.199421 1.203328 1.225542 1.231498 1.241377 1.269450 1.356823 1.360587 1.391108 1.459015 1.496795 1.706850 1.716894 1.727347 1.752591 1.785541 22.235258 22.433812 22.478262 22.504184 22.506923 22.513401 22.522362 22.530941 22.585356 22.588367 22.604046 22.640921 22.675659 22.693288 22.715693 22.726947 22.745751 22.752277 22.789863 22.809154 31.542864 41.534626 41.545172 41.550506 41.562804 41.573285 29.117197 29.117389 29.117358 29.117426 29.116767 22.045467 15.954686 15.954597 15.953987 15.955037 15.954814 15.958428 15.958489 15.952209 15.953139 15.958427 15.958509 15.952995 15.954871 15.951936 15.953651 15.953172 15.952305 15.951893 15.952103 15.951780 2.423786 2.436779 2.625019 2.620562 2.569560 1.856905 1.606645 1.604882 1.637580 1.763741 1.710147 1.737626 1.703424 1.670913 1.636361 1.631163 1.628729 1.770852 1.631228 1.631180 1.689318 1.604282 1.697614 1.467983 1.660430 1.429419 1.755558 1.620718 1.351028 1.628938 1.251047 1.497434 1.312513 1.255638 1.397612 1.235291 1.383711 1.301260 1.349224 1.160588 1.297213 1.273803 1.408117 1.457115 1.477405 1.751803 1.210973 1.286641 1.638892 1.860484 1.539777 1.723766 1.815720 1.762375 1.762127 1.614252 2.088651 1.813009 1.898753 1.920153 1.902278 1.931825 1.878329 1.958266 1.683040 2.383103 1.751651 1.583419 1.685769 1.648286 1.646695 1.956785 1.960307 1.924605 1.987685 1.952465 1.957785 1.687779 1.582016 1.348768 1.235873 1.608144 1.331517 1.576711 1.274919 1.588019 1.572167 1.224671 1.196144 1.518202 1.476514 1.383491 1.310614 1.593960 1.379810 1.669023 1.708523 1.156810 1.417825 1.747269 1.952084 1.496171 2.044174 2.068762 1.399666 2.159989 1.376510 1.425563 1.368649 1.718702 1.265638 1.470065 1.414411 1.325941 1.349759 1.710794 2.012878 1.987995 1.547086 1.611723 1.754333 1.965790 1.860311 1.618597 1.826751 1.932341 1.997147 1.685830 1.772733 2.026945 1.615754 1.940819 2.126833 1.591980 1.750726 2.012547 2.071338 1.959682 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6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|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 1.13231 0.85944 0.93585 0.92502 1.27674 1.04655 1.10966 0.43926 0.24434 0.35132 1.13232 0.85942 0.93960 0.91805 1.27484 1.04477 1.10801 0.43789 0.24574 0.34117 1.13255 0.85911 0.97988 0.86242 1.29916 1.10418 0.95492 0.37090 0.24537 0.34097 1.13233 0.85941 0.94110 0.91470 1.14926 1.14233 1.13378 0.30098 0.34106 0.37494 1.13234 0.85941 0.94133 0.91554 0.99877 1.34094 1.08512 0.22306 0.46785 0.32764 1.15980 0.83021 0.89533 0.75255 0.97501 1.12660 0.80547 -0.06681 0.18693 0.26100 1.17431 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0.94674 0.92147 0.74926 0.17987 0.01569 0.24125 1.17443 0.81383 0.76590 0.35810 0.90246 0.81809 0.81449 -0.05406 -0.01499 0.21358 1.17440 0.81385 0.76123 0.37111 0.77492 0.93733 0.83267 -0.03086 -0.06058 0.21136 1.17441 0.81413 0.76705 0.50680 0.87272 0.96065 0.75569 0.13320 0.17168 0.22334 1.17438 0.81429 0.74758 0.70027 0.98649 0.87024 0.76601 0.20024 0.16194 0.10615 1.17438 0.81431 0.74748 0.69774 0.97995 0.88344 0.76144 0.19507 0.16876 0.10191 1.17437 0.81431 0.74677 0.69955 0.84751 0.96923 0.80987 0.14931 0.19216 0.12850 1.17438 0.81431 0.74670 0.69820 0.90387 0.96928 0.75260 0.17839 0.19214 0.09941 0.50514 0.16488 0.50989 0.22293 0.50438 0.18124 0.51378 0.24197 0.51591 0.23355 0.50854 0.22609 0.51356 0.25105 0.51200 0.25505 0.50898 0.23383 0.51357 0.25239 0.51247 0.26122 0.51265 0.26358 0.51385 0.25419 0.50891 0.23025 0.51227 0.25784 0.51376 0.25254 0.51026 0.23986 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 -0.320492 -0.301808 -0.149486 -0.289890 -0.291983 0.073905 0.273758 0.147970 0.312271 0.243144 -0.327516 0.527137 0.013350 -0.251941 -0.519473 0.246862 -0.661553 -0.591122 -0.350910 0.208167 0.214566 -0.379680 -0.527595 -0.524467 -0.531577 -0.529290 0.329986 0.267185 0.314373 0.244256 0.250540 0.265373 0.235399 0.232953 0.257198 0.234043 0.226308 0.223774 0.231956 0.260834 0.229888 0.233700 0.249887 0.00000 5.24400422e-01 2.95398371e+00 4.28581582e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3329 7.5083 1.0893 7.7031 -119.0695 -159.6030 -146.4294 -7.2565 0.9915 -7.2673 22.6312 -17.9024 -4.7288 -7.2565 0.9915 -7.2673 -58.0536 139.0225 10.8256 30.6566 -7.9947 47.0486 -10.5927 10.5550 12.0759 37.4664 -7017.7175 -4482.7205 -465.4875 -292.2656 -111.3422 69.8373 -167.6322 -13.1421 -103.1592 -1871.2011 -1383.2662 -769.7669 -50.3235 72.7404 71.9188 0 -1201.6250793 6.017E-9 3.906E-5 16.8257071,-13.3099606,-3.5157464,-5.3950375,0.737156,-5.4030541 C01 [X(C20H17N1O5)] 0.5244004 2.9539837 0.4285816 @ -0.000039602 0.000084961 -0.000021288 -0.000039052 -0.000023077 0.000016234 -0.000012264 -0.000033012 -0.000004108 -0.000023441 0.000033747 -0.000065381 -0.000072100 0.000025466 0.000015086 -0.000018937 0.000036980 0.000001236 -0.000023090 0.000073043 -0.000009344 0.000071765 0.000001532 0.000011867 0.000002061 -0.000065615 -0.000022853 0.000063953 -0.000031853 -0.000009655 -0.000002236 -0.000070146 -0.000018255 -0.000111937 -0.000024449 0.000006731 0.000094204 -0.000164399 0.000007502 0.000035820 0.000129742 0.000045982 -0.000096394 0.000055471 0.000043186 0.000020734 0.000069066 0.000000012 -0.000006576 0.000031275 0.000007097 -0.000104071 0.000039413 0.000007052 0.000007608 -0.000019917 -0.000003157 0.000039658 -0.000054237 0.000008261 0.000134042 -0.000033996 -0.000015837 0.000029887 0.000027943 0.000009313 -0.000026317 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AuxInfo=1/0/N:25,26,24,23,19,22,17,15,18,12,9,10,20,21,16,8,7,11,14,13,6,3,4,5,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.1/rA:43OOO1OON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s9;s6s8;s8;s1s7;s3s10s11;s9;s2s13;s12s16;s10;s12;s4s15;s5s18s20;s6s19;s1;s2;s4;s5;s15;s17;s18;s19;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000097662 EM64L-G09RevD.01 6-Aug-2017 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:25,26,24,23,19,22,17,15,18,12,9,10,20,21,16,8,7,11,14,13,6,3,4,5,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.1/rA:43OOO1OON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s9;s6s8;s8;s1s7;s3s10s11;s9;s2s13;s12s16;s10;s12;s4s15;s5s18s20;s6s19;s1;s2;s4;s5;s15;s17;s18;s19;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11806.inp" -scrdir="/scratch/" chk=000097662-Freq.chk nprocshared=4 mem=3GB #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 000097662 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| 0.000147 0.000043 0.041547 0.009631 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.578440e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2272.1579705155 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:25,26,24,23,19,22,17,15,18,12,9,10,20,21,16,8,7,11,14,13,6,3,4,5,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.1/rA:43OOO1OON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s9;s6s8;s8;s1s7;s3s10s11;s9;s2s13;s12s16;s10;s12;s4s15;s5s18s20;s6s19;s1;s2;s4;s5;s15;s17;s18;s19;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.803456 0.000000 6.550444 7.871017 0.000000 4.587336 7.365915 6.445795 0.000000 6.554255 9.126182 5.029252 2.941392 0.000000 6.208522 6.481549 2.779869 7.896797 7.320196 0.000000 2.466880 3.782375 4.243338 4.964565 5.774413 3.794151 0.000000 3.758573 4.244429 3.716284 6.235635 6.559162 2.470728 1.451372 0.000000 2.993796 5.046583 3.720289 3.733744 4.290802 4.295825 1.484750 2.525726 0.000000 4.420589 6.293365 2.412838 4.234448 3.735574 3.764486 2.523983 2.891699 1.435911 0.000000 4.995008 5.684747 2.427593 6.573607 6.233685 1.358018 2.536642 1.443708 2.939230 2.544875 0.000000 4.243585 3.713787 4.886832 7.480863 7.996469 2.852759 2.521932 1.447736 3.863610 4.338983 2.461431 0.000000 1.409490 2.479733 5.655965 5.297433 6.711889 4.915547 1.419127 2.446129 2.569187 3.848963 3.792198 2.837168 0.000000 5.306989 6.628427 1.268883 5.723746 4.894857 2.431407 2.975371 2.553955 2.569294 1.491145 1.504161 3.852452 4.389520 0.000000 2.804319 5.393777 4.853550 2.406308 3.763876 5.715462 2.559316 3.851204 1.423923 2.440769 4.360575 5.075746 3.070398 3.836876 0.000000 2.435960 1.409611 6.478255 6.716430 8.116549 5.108767 2.500284 2.834901 3.888047 5.021999 4.275784 2.433038 1.446463 5.245107 4.509367 0.000000 3.718291 2.403207 6.170062 7.670717 8.672224 4.280708 2.905106 2.489285 4.388402 5.220476 3.778322 1.427952 2.467079 5.041176 5.328915 1.387864 0.000000 5.347165 7.519387 2.801658 3.742891 2.424089 4.901972 3.827430 4.306719 2.476980 1.416471 3.824618 5.753645 5.042454 2.475301 2.806568 6.317085 6.613450 0.000000 5.670277 4.893764 5.042838 8.703016 8.885985 2.436202 3.810182 2.472460 4.997010 5.156004 2.780636 1.427453 4.263886 4.283464 6.311125 3.747660 2.490914 6.526458 0.000000 4.114856 6.781997 5.055794 1.410674 2.489476 6.515636 3.850016 4.998101 2.474779 2.825083 5.208027 6.322661 4.475657 4.313747 1.406516 5.914932 6.694785 2.432370 7.466336 0.000000 5.251688 7.751625 4.202038 2.488511 1.411978 6.178262 4.363313 5.193957 2.879215 2.458377 4.999346 6.620721 5.317665 3.784629 2.458302 6.712896 7.263136 1.400535 7.568709 1.429093 0.000000 6.467141 6.132758 4.150566 8.838434 8.552070 1.371266 4.261396 2.810265 5.126851 4.888146 2.343699 2.441893 5.078346 3.698954 6.532924 4.874688 3.758186 6.134064 1.399429 7.504392 7.339730 0.000000 1.487600 3.041607 7.412203 5.183049 7.276493 7.047570 3.506092 4.669473 4.003842 5.348187 5.889640 5.001856 2.441558 6.209822 3.731061 3.072983 4.334162 6.209705 6.376323 4.883548 6.046914 7.235706 0.000000 3.033868 1.484758 8.568300 7.291283 9.299901 7.359725 4.422373 5.072235 5.490972 6.811762 6.490562 4.697922 3.119686 7.311482 5.582747 2.447059 3.479010 7.924127 5.889927 6.898496 7.983265 7.083424 3.528085 0.000000 5.570515 8.370215 7.112819 1.483743 3.078107 8.783272 6.002224 7.238644 4.747260 5.078363 7.487812 8.503215 6.336041 6.526946 3.520813 7.757227 8.715599 4.389958 9.700030 2.445012 3.090261 9.779273 5.842614 8.407143 0.000000 7.121206 9.701675 6.002503 3.148661 1.483669 8.202839 6.536900 7.375760 5.094206 4.686678 7.119642 8.779617 7.378746 5.848123 4.404990 8.766905 9.383650 3.478377 9.697284 3.117043 2.435117 9.401956 7.976052 9.658452 3.477007 0.000000 2.051014 4.799386 5.838637 2.577423 4.628010 6.376328 2.804059 4.235890 2.186194 3.439741 5.026562 5.251217 2.773397 4.743303 1.088999 4.161573 5.207286 3.894953 6.596345 2.142438 3.429746 7.027040 2.961886 4.838536 3.703755 5.116469 0.000000 4.582336 2.611281 7.084859 8.715173 9.764549 4.936406 3.998865 3.489052 5.481974 6.289368 4.661736 2.202362 3.454974 6.013233 6.397718 2.147694 1.094232 7.689583 2.752645 7.773248 8.355921 4.143294 5.052004 3.666276 9.761370 10.459407 6.214471 0.000000 6.393814 8.445902 2.427197 4.645760 2.648544 4.971277 4.686602 4.909039 3.457003 2.163728 4.125503 6.325443 5.984800 2.634064 3.900617 7.185407 7.332098 1.094288 6.903923 3.430982 2.165650 6.297136 7.240063 8.899565 5.137977 3.690066 4.989072 8.379856 0.000000 6.294091 5.027789 6.104807 9.652396 9.958065 3.419747 4.705202 3.470035 5.986298 6.231965 3.875224 2.189920 4.920163 5.377302 7.249396 4.111854 2.732143 7.611646 1.095105 8.458002 8.626829 2.172076 6.904475 6.039417 10.662258 10.750466 7.436469 2.538434 7.998975 0.000000 7.551357 7.065005 4.737099 9.866723 9.410511 2.092649 5.355164 3.904450 6.177211 5.825393 3.311014 3.446468 6.156818 4.524039 7.591147 5.867334 4.664043 6.993503 2.179118 8.513602 8.257104 1.095210 8.292046 8.022870 10.787721 10.259695 8.112782 4.874209 7.033336 2.525246 0.000000 2.138328 2.374138 7.995210 6.267976 8.310375 7.259651 3.972515 4.908357 4.769835 6.095053 6.227748 4.917443 2.721678 6.775451 4.698457 2.792426 4.001805 7.085288 6.225235 5.922226 7.041644 7.240977 1.103311 3.057179 6.944962 9.017130 3.956494 4.516354 8.086033 6.588997 8.251570 0.000000 2.069224 3.788643 8.164462 4.949225 7.364833 8.014857 4.348981 5.621261 4.603563 5.960360 6.803232 6.027914 3.329641 6.982892 3.996479 4.011911 5.335672 6.643613 7.422906 4.957987 6.251202 8.264606 1.100246 3.923918 5.519774 7.945903 3.062809 6.025391 7.707636 7.956821 9.332779 1.812530 0.000000 2.131263 3.766193 6.942220 5.071235 6.889692 6.753526 3.452838 4.544499 3.790524 4.979752 5.605269 5.012495 2.744637 5.812618 3.614076 3.517870 4.580461 5.790295 6.317544 4.661486 5.689236 7.040980 1.105283 4.494480 5.535000 7.762773 3.089162 5.362870 6.766755 6.918161 8.080381 1.816006 1.808444 0.000000 2.376110 2.143179 8.293558 6.320882 8.482134 7.442027 4.130926 5.050880 4.952902 6.332327 6.423533 4.992901 2.861454 7.033339 4.809267 2.739091 3.972137 7.315789 6.300897 6.050681 7.218512 7.367539 3.043496 1.103743 7.449293 8.770364 3.969925 4.406424 8.336364 6.619813 8.370552 2.898122 3.245732 4.074742 0.000000 3.814609 2.066279 9.612461 8.045905 10.214258 8.351914 5.431075 6.079911 6.483506 7.832216 7.512910 5.614448 4.072045 8.352019 6.484796 3.332339 4.299380 8.924245 6.747497 7.770028 8.920155 8.002109 3.965291 1.100149 9.086019 10.563781 5.657160 4.295309 9.918563 6.782933 8.908240 3.307195 4.202141 4.971069 1.812827 0.000000 3.725754 2.130382 8.563235 7.748520 9.580225 7.198873 4.639183 5.085724 5.749251 6.969538 6.440038 4.600849 3.535236 7.341913 5.970995 2.752059 3.452285 8.111634 5.657522 7.275316 8.262686 6.842543 4.475920 1.106021 8.972716 9.855926 5.337651 3.524506 9.032175 5.741568 7.722472 4.076403 4.913862 5.387767 1.812878 1.806543 0.000000 5.245927 7.990217 7.164969 2.128971 3.731280 8.671544 5.809425 7.052731 4.684269 5.120015 7.379527 8.251822 6.045519 6.520350 3.537508 7.427338 8.403853 4.620150 9.463440 2.774654 3.511183 9.605375 5.263115 8.163211 1.106256 4.413938 3.624471 9.425554 5.407991 10.392124 10.621176 6.346551 4.949131 4.823171 7.260386 8.785464 8.831036 0.000000 6.139934 8.926489 8.151787 2.067141 3.878839 9.786784 6.855458 8.150865 5.660388 6.081147 8.474968 9.373137 7.052104 7.549063 4.341000 8.440982 9.484891 5.394396 10.614274 3.331308 4.045161 10.753073 6.362816 8.818874 1.100304 3.929654 4.333160 10.505384 6.129827 11.551654 11.776259 7.450166 5.867989 6.172323 7.803432 9.421938 9.400908 1.807142 0.000000 6.342467 9.119788 6.810298 2.145927 2.362380 8.772200 6.400111 7.504217 5.027023 5.043771 7.542809 8.847758 6.938998 6.413315 3.989543 8.380498 9.221127 4.097208 9.947239 2.713383 2.806806 9.871596 6.677000 9.232607 1.104082 2.890424 4.421152 10.293484 4.646227 10.957237 10.828737 7.775220 6.464898 6.269890 8.308526 9.971932 9.742926 1.808544 1.814303 0.000000 7.292694 9.710367 5.664958 3.814359 2.130159 7.820172 6.470947 7.169434 5.099634 4.576252 6.822585 8.547354 7.395961 5.577465 4.620925 8.715414 9.223936 3.446932 9.376176 3.533822 2.748708 9.015600 8.304959 9.631768 4.421807 1.105938 5.384595 10.277061 3.535795 10.422561 9.824572 9.293839 8.361712 8.158385 8.793719 10.588410 9.705793 5.324696 4.895434 3.927629 0.000000 8.134235 10.755196 6.731176 3.941997 2.068145 9.090325 7.572351 8.385887 6.110460 5.620134 8.054477 9.805339 8.424644 6.715054 5.414701 9.825403 10.438994 4.318399 10.689955 4.071071 3.327206 10.331228 8.910943 10.721344 3.920565 1.100267 6.109527 11.519878 4.347232 11.755088 11.154968 9.971748 8.834609 8.645123 9.817094 11.608625 10.940660 4.869698 4.230556 3.139067 1.806578 0.000000 6.656252 9.295061 6.616098 2.465957 2.145665 8.576033 6.443192 7.445909 5.057232 4.962886 7.401963 8.797848 7.095584 6.265436 4.116907 8.487491 9.241043 3.951063 9.831734 2.850433 2.713544 9.690335 7.491539 9.126893 2.939668 1.105268 4.624370 10.302230 4.411355 10.849112 10.610403 8.544134 7.336906 7.386485 8.174589 9.975378 9.363252 3.978712 3.190857 2.659537 1.809988 1.813585 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:25,26,24,23,19,22,17,15,18,12,9,10,20,21,16,8,7,11,14,13,6,3,4,5,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.1/rA:43OOO1OON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s9;s6s8;s8;s1s7;s3s10s11;s9;s2s13;s12s16;s10;s12;s4s15;s5s18s20;s6s19;s1;s2;s4;s5;s15;s17;s18;s19;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2836498 0.1571461 0.1056684 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= 15347 LenP2D= 48008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 9.50D-05 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= 284 284 285 285 285 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1201.32583025279 -1201.31620428880 0.009625963994 -1200.97273533668 0.343468952117 -1201.48525443592 -0.512519099240 -1201.51421499603 -0.028960560105 -1201.60112752717 -0.086912531149 -1201.61953127901 -0.018403751832 -1201.62378058268 -0.004249303672 -1201.62457682673 -0.000796244051 -1201.62481309743 -0.000236270703 -1201.62485555711 -0.000042459674 -1201.62486361711 -0.000008060002 -1201.62486376086 -0.000000143753 -1201.62507816650 -0.000214405641 -1201.62509009553 -0.000011929028 -1201.62508837804 0.000001717492 -1201.62509022688 -0.000001848845 -1201.62509023791 -0.000000011026 -1201.62509023842 -0.000000000514 -1201.62509023857 -0.000000000143 -1201.62509023847 0.000000000101 -1201.62509023859 -0.000000000121 -1201.62509024 22 1.196006361776e+03 -7.349546800624e+03 2.679757378095e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281956 IEndB= 281956 NGot= 402653184 MDV= 402474599 LenX= 402474599 LenY= 402387722 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= 402652456 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= 730000000 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= 1.31D+03 2.17D+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= 4.41D+02 2.03D+00. 129 vectors produced by pass 2 Test12= 1.86D-14 1.00D-09 XBig12= 1.94D+00 1.06D-01. 129 vectors produced by pass 3 Test12= 1.86D-14 1.00D-09 XBig12= 1.16D-03 2.31D-03. 104 vectors produced by pass 4 Test12= 1.86D-14 1.00D-09 XBig12= 1.38D-07 2.99D-05. 22 vectors produced by pass 5 Test12= 1.86D-14 1.00D-09 XBig12= 2.46D-11 4.07D-07. 2 vectors produced by pass 6 Test12= 1.86D-14 1.00D-09 XBig12= 9.85D-15 9.42D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 644 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 274.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 383.582 -11.611 319.611 -2.275 -0.951 121.227 758.490 24.148 769.312 -7.894 -21.673 195.500 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8563.800S Sun Aug 6 08:46:39 2017 -18.80406 -18.79968 -18.79166 -18.78771 -18.73984 -14.00508 -9.98877 -9.98464 -9.97821 -9.97257 -9.96922 -9.95811 -9.95464 -9.95207 -9.94793 -9.94782 -9.94575 -9.94438 -9.94190 -9.94089 -9.93814 -9.92825 -9.92734 -9.92137 -9.91127 -9.90971 -0.98815 -0.97293 -0.96420 -0.95255 -0.93578 -0.87293 -0.80927 -0.78773 -0.74455 -0.72272 -0.70528 -0.69398 -0.68408 -0.65291 -0.64826 -0.63957 -0.62864 -0.60389 -0.58233 -0.57924 -0.55467 -0.54933 -0.50507 -0.49516 -0.48745 -0.48407 -0.46607 -0.45313 -0.44668 -0.44532 -0.43202 -0.42747 -0.42103 -0.41818 -0.41058 -0.40958 -0.40177 -0.39722 -0.39198 -0.39038 -0.38604 -0.38415 -0.38038 -0.37466 -0.37060 -0.35941 -0.35157 -0.34609 -0.33149 -0.33032 -0.32439 -0.31858 -0.30705 -0.30323 -0.29044 -0.27948 -0.26827 -0.25914 -0.24067 -0.23402 -0.22944 -0.22425 -0.21423 -0.20495 -0.20075 -0.19297 -0.12428 -0.07296 -0.06502 -0.05260 -0.02131 0.00419 0.01381 0.03093 0.03880 0.04645 0.04921 0.08310 0.09012 0.09909 0.10129 0.10482 0.11344 0.11794 0.12416 0.12848 0.13378 0.13610 0.14053 0.14747 0.15245 0.15419 0.15733 0.15896 0.16023 0.16267 0.16658 0.17395 0.17691 0.18197 0.19174 0.19855 0.20427 0.20654 0.21083 0.21253 0.22137 0.22614 0.22657 0.23490 0.23960 0.24292 0.24808 0.25248 0.25682 0.26257 0.26868 0.27233 0.27463 0.28002 0.28461 0.28764 0.29518 0.29705 0.29976 0.30350 0.30993 0.31339 0.31931 0.31989 0.32761 0.33178 0.33846 0.34872 0.35721 0.35918 0.36361 0.36925 0.37609 0.38081 0.38574 0.39169 0.39770 0.40580 0.40952 0.41307 0.42257 0.42767 0.43194 0.43779 0.44565 0.45684 0.47091 0.48072 0.48793 0.49611 0.50370 0.50702 0.51191 0.52043 0.52881 0.53428 0.54426 0.55608 0.56022 0.57150 0.59092 0.59762 0.60377 0.61116 0.62535 0.62663 0.63733 0.65192 0.66671 0.67402 0.68768 0.69191 0.71693 0.73711 0.74545 0.75548 0.78842 0.80346 0.81673 0.82230 0.83077 0.83906 0.84437 0.85928 0.86657 0.87316 0.87555 0.88560 0.88840 0.90254 0.91650 0.92412 0.94729 0.95163 0.95688 0.96891 0.98087 0.99592 0.99758 1.01732 1.03408 1.05334 1.06186 1.07168 1.07559 1.08717 1.08860 1.09969 1.10774 1.11250 1.11991 1.12414 1.13188 1.14110 1.15018 1.16749 1.16878 1.17591 1.18591 1.18891 1.19942 1.20333 1.22554 1.23148 1.24133 1.26945 1.35682 1.36058 1.39110 1.45900 1.49679 1.70684 1.71689 1.72735 1.75259 1.78553 22.23526 22.43381 22.47826 22.50418 22.50692 22.51340 22.52236 22.53094 22.58536 22.58837 22.60404 22.64092 22.67566 22.69329 22.71569 22.72695 22.74575 22.75228 22.78986 22.80915 31.54287 41.53462 41.54517 41.55051 41.56280 41.57328 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 -0.320430 -0.301846 -0.149466 -0.289889 -0.291982 0.073876 0.273824 0.148006 0.312142 0.243281 -0.327460 0.527022 0.013159 -0.252018 -0.519443 0.247114 -0.661652 -0.591241 -0.350910 0.208139 0.214632 -0.379624 -0.527516 -0.524495 -0.531593 -0.529309 0.329997 0.267172 0.314391 0.244258 0.250531 0.265356 0.235379 0.232939 0.257224 0.234042 0.226306 0.223789 0.231965 0.260843 0.229890 0.233702 0.249893 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 -0.320430 -0.301846 -0.149466 -0.289889 -0.291982 0.073876 0.273824 0.148006 0.312142 0.243281 -0.327460 0.527022 0.013159 -0.252018 -0.189445 0.247114 -0.394481 -0.276850 -0.106652 0.208139 0.214632 -0.129093 0.206158 0.193076 0.185005 0.184176 0.00000 -4.84281921e-01 -2.97947629e+00 2.69929724e-01 3.83581573e+02 -1.16111691e+01 3.19610667e+02 -2.27548044e+00 -9.50584834e-01 1.21226799e+02 -2.0956 0.0000 0.0007 0.0009 3.1100 5.3542 27.6916 41.3419 58.2355 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 27.6730 41.3207 58.2321 62.1736 73.0429 97.6262 107.1434 110.6043 120.0318 141.3507 152.6679 159.2522 161.0648 167.6107 171.1667 180.0381 222.4322 231.2531 253.4237 265.2673 273.2841 290.9260 315.8711 328.8160 343.3437 348.7073 372.3119 386.6282 411.7346 423.2738 436.0052 477.7269 490.4579 513.2944 571.1404 579.7749 591.4224 601.2736 610.7430 638.6765 674.7068 693.5665 716.5772 722.7289 744.7810 763.6137 782.5367 789.9995 840.6901 863.3528 884.7623 887.8624 895.2621 909.8564 937.5130 948.9908 954.3583 961.8766 966.9590 974.7695 1020.6685 1073.7240 1086.8027 1101.9882 1110.5282 1113.1442 1114.1038 1116.3256 1144.8858 1149.3753 1151.6850 1155.7521 1170.7171 1178.0978 1197.8835 1233.0011 1235.3018 1276.4437 1292.2073 1316.7172 1348.9015 1365.7905 1371.2401 1395.4394 1400.0428 1411.6256 1425.9641 1430.5315 1435.7685 1445.3095 1458.4249 1459.4167 1460.8343 1461.7593 1466.5613 1476.7927 1476.8215 1483.1375 1484.3417 1487.7728 1521.0211 1537.5785 1561.0980 1567.6219 1610.4376 1613.6899 2974.7347 2976.8135 2979.0749 2983.6396 3071.0732 3074.6009 3080.6265 3088.3999 3125.1237 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