Gaussian 09 GINC-KIMIK2075 CBGUSER 000202643 EM64L-G09RevD.01 7-Nov-2017 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 288.1708999999998 0 1 AuxInfo=1/0/N:22,17,20,13,10,8,9,11,12,16,15,19,18,14,21,7,6,3,2,5,4,1/E:(6,7)(8,9)/CRV:2.3,3.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:42OO1OOO1NNCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s1s8;s1s9;s10;s2s7s13;s7;s15;s15;s3s16;s18;s17s19;s4s5s19;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s7;s16;s17;s20;s3;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4033.inp" -scrdir="/scratch/" chk=000202643.chk nprocshared=4 mem=3GB #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 000202643 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 16 16 16 16 16 14 14 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 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 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 (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 1 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 15 15 16 16 17 17 18 19 19 20 22 22 22 11 12 14 18 39 21 22 21 8 9 10 14 15 35 11 23 24 12 25 26 13 27 28 29 30 31 32 14 33 34 16 17 18 36 20 37 19 20 21 38 40 41 42 1.4417 1.442 1.2111 1.3483 1.037 1.3707 1.4561 1.228 1.5003 1.5003 1.4969 1.4264 1.4208 1.0256 1.5373 1.1098 1.112 1.5375 1.1115 1.1111 1.5416 1.1136 1.1118 1.104 1.1042 1.1043 1.1041 1.5112 1.1134 1.1096 1.4036 1.4177 1.4048 1.0868 1.382 1.0955 1.4204 1.4128 1.4524 1.0957 1.0947 1.0947 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 18 21 8 8 9 14 14 15 6 6 6 11 11 23 6 6 6 12 12 25 6 6 6 13 13 27 1 1 1 8 8 29 1 1 1 9 9 31 10 10 10 14 14 33 2 2 7 7 7 16 15 15 18 15 15 20 3 3 16 18 18 20 17 17 19 4 4 5 4 4 4 40 40 41 1 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 12 39 22 9 10 10 15 35 35 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 14 33 34 33 34 34 7 13 13 16 17 17 18 36 36 20 37 37 16 19 19 20 21 21 19 38 38 5 19 19 40 41 42 41 42 42 112.294 112.9498 116.1227 109.8761 111.2601 111.2095 126.6294 117.9614 115.4081 108.5398 108.5805 112.8706 109.8978 109.6527 107.2702 108.5101 112.933 108.4542 109.7471 109.6996 107.4567 107.5202 110.5934 113.9477 108.9976 110.0227 105.6946 110.4729 102.422 109.0231 112.2511 111.8069 110.4421 110.6083 109.0067 102.408 111.7558 112.2064 110.4393 110.4057 108.8147 110.0401 111.3131 110.9573 105.171 122.0227 124.9 113.0772 116.961 122.383 120.6559 118.7323 122.8613 118.4064 119.7556 119.9417 120.3026 115.6116 122.9793 121.4091 118.1409 119.1083 122.7508 121.3061 120.3363 118.3577 121.0425 113.3638 125.5936 109.5815 109.5399 102.238 110.7428 112.1937 112.1947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 12 12 12 11 11 11 39 39 22 22 21 21 21 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 15 15 35 35 14 14 35 35 6 6 6 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 10 10 33 33 34 34 7 7 17 17 7 7 16 16 15 15 36 36 15 15 37 37 3 3 16 16 18 18 21 21 18 18 20 20 1 1 1 1 1 1 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 11 11 11 12 12 12 18 18 21 21 22 22 22 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 8 29 30 9 31 32 16 19 5 19 40 41 42 11 23 24 11 23 24 12 25 26 12 25 26 13 27 28 13 27 28 2 13 2 13 16 17 16 17 1 29 30 1 29 30 1 29 30 1 31 32 1 31 32 1 31 32 14 33 34 14 33 34 14 33 34 2 7 2 7 2 7 18 36 18 36 20 37 20 37 3 19 3 19 19 38 19 38 20 21 20 21 17 38 17 38 4 5 4 5 58.6706 178.4143 -64.5698 -58.607 64.6473 -178.3541 179.9796 -0.0345 -0.0043 179.9923 60.5035 -61.1737 179.6736 59.1478 178.5837 -62.6184 -177.2482 -57.8123 60.9856 -58.9922 62.9139 -178.1012 177.3742 -60.7197 58.2652 90.4001 -150.6999 -31.8134 -146.7589 -27.8588 91.0277 0.1937 -179.6776 -179.3945 0.7342 -179.8869 0.1985 -0.2896 179.7958 -58.0506 -171.681 63.5586 -176.6577 69.7118 -55.0486 65.6634 -47.9671 -172.7275 57.8275 -63.8203 171.497 -66.0052 172.347 47.6643 176.1503 54.5025 -70.1802 174.6218 52.1801 -62.5644 54.7028 -67.739 177.5166 -60.7623 176.796 62.0515 2.0965 -178.0365 123.0608 -57.0723 -120.1799 59.687 -179.9015 0.1351 0.0147 -179.9487 179.9017 -0.145 -0.0099 179.9434 179.9862 -0.0001 -0.0488 179.965 -0.0099 179.9922 -179.963 0.0391 179.996 0.0121 -0.0188 179.9973 0.0238 -179.9782 -179.9929 0.005 179.9907 -0.013 0.0075 -179.9961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 252 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 11010 LenP2D= 34480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 3.60D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00279 0.00411 0.00480 0.00576 0.00709 0.00865 0.01175 0.01370 0.01427 0.01554 0.01728 0.01794 0.01864 0.01944 0.02008 0.02028 0.02080 0.02120 0.02127 0.02140 0.02158 0.03078 0.03383 0.04184 0.04216 0.04421 0.05028 0.05071 0.05203 0.05371 0.05417 0.05486 0.05652 0.06204 0.06247 0.07965 0.08542 0.08612 0.08891 0.08921 0.08986 0.09278 0.10155 0.10617 0.10814 0.11533 0.11598 0.11862 0.12623 0.13051 0.15002 0.15327 0.15624 0.15928 0.15982 0.16006 0.16028 0.16086 0.16285 0.18783 0.19432 0.21207 0.22180 0.22423 0.22806 0.22930 0.23765 0.24008 0.24360 0.24975 0.25047 0.25598 0.26988 0.27121 0.27717 0.28346 0.28404 0.29300 0.31138 0.31644 0.31868 0.32124 0.32337 0.32460 0.32474 0.32501 0.32614 0.32702 0.33126 0.33219 0.33243 0.33270 0.33774 0.34063 0.34161 0.34221 0.34254 0.34395 0.34524 0.35148 0.36565 0.37838 0.38278 0.39089 0.39597 0.40427 0.41149 0.41202 0.42422 0.43491 0.43931 0.44753 0.47688 0.49659 0.52111 0.57005 0.71031 0.80188 0.91049 RFO step: Lambda=-9.56938385D-09. 1 2 0.00062856 0.00000030 0.00000020 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.77995 2.78437 2.39008 2.60632 1.93285 2.61364 2.80340 2.42193 2.80992 2.81223 2.79850 2.64747 2.68286 1.93337 2.90674 2.09001 2.11703 2.90354 2.11507 2.09052 2.91628 2.08737 2.11643 2.08370 2.10067 2.10008 2.08329 2.90045 2.09482 2.09176 2.67397 2.70179 2.66473 2.07025 2.64501 2.05950 2.72009 2.68711 2.76630 2.06696 2.08350 2.08350 2.07608 1.90950 1.88105 2.02365 1.91900 1.98034 1.95005 2.25462 2.01821 2.01026 1.92108 1.91239 1.94197 1.89750 1.90567 1.88437 1.92037 1.94712 1.89901 1.90132 1.91041 1.88505 1.95849 1.89112 1.95695 1.87003 1.91404 1.86877 1.94358 1.84175 1.91477 1.93909 1.90911 1.91459 1.93913 1.91404 1.84175 1.91193 1.94081 1.91511 1.94318 1.87264 1.95063 1.88543 1.93547 1.87277 2.15716 2.13610 1.98963 2.04009 2.14124 2.10186 2.10203 2.12424 2.05691 2.07389 2.08553 2.12376 2.05996 2.13365 2.08958 2.07144 2.06534 2.14640 2.12757 2.09285 2.06277 2.12084 2.00544 2.15691 1.92320 1.92321 1.82493 1.90685 1.94222 1.94242 1.01150 3.11730 -1.10455 -1.01574 1.10045 -3.12117 3.14152 0.00038 0.00023 -3.14106 1.05312 -1.05242 -3.14136 0.99634 3.08211 -1.11857 -3.08877 -1.00300 1.07951 -1.00270 1.10966 -3.09559 3.06534 -1.10549 0.97244 1.22691 -2.99510 -0.93640 -2.87480 -0.81362 1.24508 -0.03659 3.07954 3.12145 -0.04561 -3.13282 0.00698 -0.00761 3.13218 -1.01174 -3.05936 1.10762 -3.10654 1.12902 -0.98719 1.12475 -0.92287 -3.03908 1.02122 -1.09621 3.06711 -1.11838 3.04738 0.92752 3.10719 0.98977 -1.13010 2.82936 0.76974 -1.27871 0.75573 -1.30389 2.93084 -1.26679 2.95677 0.90832 -0.61662 2.55009 1.43528 -1.68120 -2.80023 0.36648 3.13936 -0.00147 -0.00048 -3.14131 -3.13804 0.00456 0.00170 -3.13889 3.14102 -0.00102 -0.00131 3.13984 -0.00142 3.14085 3.13913 -0.00177 -3.14077 0.00002 0.00129 -3.14111 -0.00005 3.14086 -3.14080 0.00012 3.14083 -0.00045 -0.00161 3.14030 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00007 -0.00004 0.00008 0.00013 0.00004 0.00009 0.00002 0.00005 0.00000 0.00003 0.00000 0.00000 -0.00005 -0.00005 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00005 -0.00003 -0.00005 -0.00004 2.77993 2.78435 2.39007 2.60630 1.93283 2.61363 2.80339 2.42192 2.80996 2.81224 2.79853 2.64746 2.68287 1.93337 2.90674 2.09001 2.11704 2.90354 2.11507 2.09052 2.91630 2.08736 2.11642 2.08369 2.10067 2.10008 2.08328 2.90047 2.09483 2.09174 2.67396 2.70179 2.66473 2.07025 2.64502 2.05950 2.72009 2.68711 2.76632 2.06696 2.08349 2.08351 2.07608 1.90949 1.88101 2.02363 1.91900 1.98038 1.95009 2.25461 2.01820 2.01026 1.92108 1.91240 1.94196 1.89750 1.90565 1.88438 1.92036 1.94709 1.89899 1.90137 1.91038 1.88510 1.95848 1.89113 1.95695 1.86996 1.91407 1.86880 1.94358 1.84178 1.91477 1.93910 1.90907 1.91460 1.93915 1.91403 1.84178 1.91190 1.94082 1.91509 1.94319 1.87257 1.95066 1.88542 1.93545 1.87283 2.15716 2.13614 1.98960 2.04009 2.14124 2.10186 2.10204 2.12424 2.05690 2.07389 2.08554 2.12375 2.05996 2.13366 2.08957 2.07145 2.06535 2.14639 2.12757 2.09285 2.06276 2.12083 2.00543 2.15693 1.92325 1.92316 1.82492 1.90686 1.94226 1.94238 1.01152 3.11735 -1.10448 -1.01578 1.10038 -3.12124 3.14157 0.00040 0.00023 -3.14104 1.05167 -1.05387 3.14045 0.99633 3.08211 -1.11856 -3.08871 -1.00293 1.07959 -1.00268 1.10972 -3.09551 3.06528 -1.10551 0.97244 1.22716 -2.99494 -0.93618 -2.87449 -0.81340 1.24536 -0.03678 3.07925 3.12142 -0.04573 -3.13288 0.00688 -0.00783 3.13192 -1.01174 -3.05940 1.10758 -3.10656 1.12896 -0.98724 1.12473 -0.92293 -3.03913 1.02124 -1.09617 3.06718 -1.11835 3.04742 0.92759 3.10715 0.98974 -1.13009 2.82921 0.76963 -1.27886 0.75561 -1.30396 2.93073 -1.26693 2.95668 0.90819 -0.61642 2.55039 1.43539 -1.68098 -2.80006 0.36675 3.13925 -0.00155 -0.00055 -3.14136 -3.13796 0.00469 0.00174 -3.13880 3.14104 -0.00097 -0.00131 3.13987 -0.00142 3.14085 3.13909 -0.00182 -3.14075 0.00004 0.00128 -3.14112 -0.00007 3.14085 -3.14081 0.00011 3.14078 -0.00049 -0.00166 3.14026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.003856 0.000629 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.903914e-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 1 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 15 15 16 16 17 17 18 19 19 20 22 22 22 11 12 14 18 39 21 22 21 8 9 10 14 15 35 11 23 24 12 25 26 13 27 28 29 30 31 32 14 33 34 16 17 18 36 20 37 19 20 21 38 40 41 42 1.4711 1.4734 1.2648 1.3792 1.0228 1.3831 1.4835 1.2816 1.4869 1.4882 1.4809 1.401 1.4197 1.0231 1.5382 1.106 1.1203 1.5365 1.1192 1.1063 1.5432 1.1046 1.12 1.1026 1.1116 1.1113 1.1024 1.5348 1.1085 1.1069 1.415 1.4297 1.4101 1.0955 1.3997 1.0898 1.4394 1.422 1.4639 1.0938 1.1025 1.1025 1.0986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 18 21 8 8 9 14 14 15 6 6 6 11 11 23 6 6 6 12 12 25 6 6 6 13 13 27 1 1 1 8 8 29 1 1 1 9 9 31 10 10 10 14 14 33 2 2 7 7 7 16 15 15 18 15 15 20 3 3 16 18 18 20 17 17 19 4 4 5 4 4 4 40 40 41 1 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 12 39 22 9 10 10 15 35 35 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 14 33 34 33 34 34 7 13 13 16 17 17 18 36 36 20 37 37 16 19 19 20 21 21 19 38 38 5 19 19 40 41 42 41 42 42 109.4062 107.776 115.9468 109.9506 113.4649 111.7298 129.18 115.6347 115.1794 110.0696 109.5717 111.2665 108.7185 109.1867 107.9665 110.0293 111.5616 108.8055 108.9376 109.4583 108.0056 112.2131 108.3533 112.1251 107.145 109.6664 107.0724 111.359 105.5248 109.7083 111.1016 109.3838 109.6978 111.1042 109.6663 105.5245 109.5454 111.2005 109.7276 111.3357 107.2944 111.7629 108.0272 110.894 107.302 123.5961 122.3898 113.9974 116.8886 122.6839 120.4274 120.4375 121.7102 117.8523 118.8253 119.4923 121.6824 118.0269 122.2491 119.724 118.685 118.3355 122.9795 121.9007 119.9115 118.1878 121.5149 114.9031 123.5819 110.1913 110.192 104.5605 109.2545 111.2811 111.2925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D96 D97 D98 D99 12 12 12 11 11 11 39 39 22 22 21 21 21 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 15 15 35 35 14 14 35 35 6 6 6 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 10 10 33 33 34 34 7 7 17 17 7 7 16 16 15 15 36 36 15 15 37 37 3 3 16 16 18 18 21 21 18 18 20 1 1 1 1 1 1 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 11 11 11 12 12 12 18 18 21 21 22 22 22 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 8 29 30 9 31 32 16 19 5 19 40 41 42 11 23 24 11 23 24 12 25 26 12 25 26 13 27 28 13 27 28 2 13 2 13 16 17 16 17 1 29 30 1 29 30 1 29 30 1 31 32 1 31 32 1 31 32 14 33 34 14 33 34 14 33 34 2 7 2 7 2 7 18 36 18 36 20 37 20 37 3 19 3 19 19 38 19 38 20 21 20 21 17 38 17 38 4 5 4 57.9546 178.6084 -63.2861 -58.1978 63.051 -178.8298 179.9958 0.022 0.013 -179.9694 60.3392 -60.299 180.0131 57.0862 176.5917 -64.0892 -176.9733 -57.4678 61.8513 -57.4503 63.5789 -177.3644 175.6308 -63.34 55.7167 70.2966 -171.6067 -53.6516 -164.7137 -46.617 71.3381 -2.0967 176.4445 178.8457 -2.613 -179.4973 0.3998 -0.4362 179.461 -57.9682 -175.2885 63.4617 -177.9917 64.688 -56.5618 64.4435 -52.8768 -174.1266 58.5117 -62.808 175.7327 -64.0783 174.602 53.1427 178.0291 56.7094 -64.7499 162.1104 44.1028 -73.2647 43.3 -74.7076 167.9249 -72.5819 169.4105 52.043 -35.3296 146.1094 82.2352 -96.3258 -160.4413 20.9976 179.872 -0.0844 -0.0276 -179.984 -179.7964 0.2615 0.0972 -179.8449 179.9669 -0.0586 -0.075 179.8995 -0.0816 179.9577 179.8591 -0.1016 -179.9527 0.0011 0.0739 -179.9723 -0.0031 179.9582 -179.9546 0.0067 179.9561 -0.0258 -0.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.1708999999998 AuxInfo=1/0/N:22,17,20,13,10,8,9,11,12,16,15,19,18,14,21,7,6,3,2,5,4,1/E:(6,7)(8,9)/CRV:2.3,3.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:42OO1OOO1NNCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s1s8;s1s9;s10;s2s7s13;s7;s15;s15;s3s16;s18;s17s19;s4s5s19;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s7;s16;s17;s20;s3;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.038054 0.000000 12.269831 6.522901 0.000000 13.784805 6.846986 4.224763 0.000000 14.123243 7.607285 2.648705 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2.468906 0.000000 11.388107 5.394346 1.379204 3.715844 2.862905 8.659932 3.720370 8.984045 9.855433 7.402069 10.374798 11.124148 6.176622 4.987149 2.451997 1.410112 2.853494 0.000000 11.939515 5.355883 2.468353 2.400187 2.420941 9.105797 4.259259 9.628444 10.172629 7.760997 11.047186 11.514264 6.673498 5.287329 2.840801 2.464365 2.466694 1.439411 0.000000 11.174936 4.267209 3.740903 2.820959 3.713985 8.287659 3.755784 8.987571 9.234003 6.903837 10.406979 10.613601 5.968257 4.473408 2.435754 2.821199 1.399678 2.461452 1.421956 0.000000 13.399990 6.734281 2.872750 1.383078 1.281628 10.562314 5.721656 11.087748 11.606877 9.206194 12.509207 12.961391 8.136328 6.738482 4.304081 3.787271 3.819787 2.492993 1.463865 2.535941 0.000000 15.471399 8.521824 5.153627 1.483497 2.712854 12.590311 7.926736 13.247654 13.510022 11.194967 14.677549 14.907427 10.248962 8.772350 6.516465 6.187188 5.704126 4.923561 3.754955 4.304449 2.430871 0.000000 3.426697 5.142066 9.056573 11.284944 11.144095 2.129792 4.821643 1.105987 3.398129 2.719761 2.163585 3.854741 2.747720 4.239580 6.231403 6.881384 7.196641 8.289322 9.050295 8.537437 10.502464 12.741748 0.000000 2.776667 5.564505 9.962350 11.907394 11.921516 2.162045 5.651940 1.120285 2.745085 2.786080 2.180295 3.312132 3.583087 4.902473 7.007656 7.764973 7.814951 9.130417 9.777002 9.158765 11.216623 13.364309 1.800729 0.000000 2.764805 5.343264 11.110494 12.187175 12.680847 2.166007 6.441686 2.745045 1.119246 2.771734 3.302320 2.174795 4.259963 5.265497 7.687238 8.773410 8.068682 10.046076 10.353635 9.424791 11.769314 13.649865 3.765226 2.578287 0.000000 3.431512 4.702694 11.001316 11.727862 12.409002 2.121281 6.206401 3.392204 1.106258 2.663240 3.855687 2.171876 4.004183 4.867642 7.396791 8.612201 7.605456 9.842396 10.012192 8.963055 11.416226 13.192172 4.229210 3.757005 1.800551 0.000000 4.837080 2.463684 8.739015 9.481725 10.104674 2.107920 3.981268 3.413092 2.584969 1.104589 4.585862 4.013459 2.146319 2.617872 5.109251 6.357351 5.325358 7.553844 7.712522 6.695298 9.122610 10.954705 3.751050 3.735004 2.957605 2.309935 0.000000 4.581898 3.248139 8.441419 9.704042 10.041549 2.167193 3.895865 2.735578 2.844318 1.119966 4.182559 4.253501 2.190709 2.897725 5.102141 6.134557 5.609044 7.394146 7.764219 6.950388 9.184222 11.165559 3.031415 2.570071 2.701526 3.182547 1.789082 0.000000 2.061127 7.424108 11.530402 13.812989 13.671098 3.442780 7.359384 2.191591 3.847464 4.659114 1.102646 3.331760 5.163853 6.677264 8.770538 9.406591 9.694211 10.814280 11.589997 11.050963 13.041455 15.273255 2.545302 2.483804 4.087317 4.888116 5.519733 4.856708 0.000000 2.121972 6.657570 11.217269 13.227563 13.237088 2.754139 6.839103 2.176401 3.280770 4.116606 1.111629 2.678361 4.506420 6.017643 8.248156 9.006589 9.064415 10.403727 11.075582 10.439495 12.533388 14.698244 2.470464 3.098940 3.993072 4.075969 4.781900 4.716013 1.810480 0.000000 2.123236 6.466398 12.191767 13.452723 13.880482 2.749546 7.463626 3.277192 2.176770 4.096515 2.676216 1.111312 5.026114 6.289969 8.793739 9.838838 9.258934 11.167558 11.550586 10.647600 12.993463 14.930626 4.066827 3.996590 3.095957 2.483830 4.216444 4.777503 3.664533 2.468569 0.000000 2.062969 7.144941 13.081880 14.178584 14.703285 3.443069 8.316210 3.852115 2.191177 4.637141 3.331036 1.102427 5.915851 7.090425 9.620472 10.712768 10.003577 12.023812 12.345907 11.384796 13.778880 15.652247 4.889180 4.101496 2.480820 2.556697 4.697571 4.963916 4.112246 3.664581 1.810373 0.000000 5.268022 2.911655 7.588384 9.151716 9.325158 2.614104 3.006272 3.291844 3.941861 2.151166 4.358595 4.856736 1.108530 2.153527 4.318414 5.268544 5.023091 6.589100 7.081851 6.378584 8.528175 10.619807 2.882040 4.051204 4.630407 4.045485 2.545186 3.080268 5.143466 4.141688 4.673002 5.858663 0.000000 5.371112 3.329957 6.925560 9.008762 8.902607 2.905581 2.546199 2.943186 4.317466 2.207600 4.315590 5.332871 1.106911 2.189255 3.952604 4.662911 4.960184 6.062172 6.773742 6.276891 8.228547 10.463419 2.279169 3.305155 4.641296 4.732490 3.080267 2.503364 4.819458 4.454443 5.467241 6.328114 1.784364 0.000000 7.530156 3.220698 4.778387 7.085439 6.781207 4.933675 1.023094 5.103961 6.273467 3.895014 6.458160 7.401620 2.514560 2.061474 2.073219 2.517489 3.381551 3.925249 4.756422 4.508898 6.185136 8.501419 4.370882 5.363743 6.553839 6.481459 4.398973 4.040541 6.904676 6.507139 7.465125 8.371563 3.017979 2.163462 0.000000 9.765120 4.916180 2.582025 5.823919 4.906461 7.234226 2.654042 7.302763 8.563746 6.158279 8.627726 9.700937 4.812646 4.051431 2.198189 1.095530 3.472339 2.152223 3.445125 3.916491 4.644194 7.073680 6.485468 7.470560 8.782056 8.748122 6.582854 6.172289 8.953097 8.662153 9.756015 10.670591 5.224795 4.405877 2.306172 0.000000 9.301102 2.197932 5.321427 4.880306 5.855822 6.399236 2.743990 7.295683 7.215048 5.014259 8.680673 8.609881 4.311249 2.786514 2.183132 3.449823 1.089840 3.943136 3.460353 2.179263 4.712417 6.343553 7.020302 7.516738 7.444104 6.853908 4.637430 5.163571 9.436514 8.723414 8.647512 9.327383 4.729546 4.901315 3.748924 4.368608 0.000000 11.793901 4.715507 4.625636 2.461856 4.026583 8.894019 4.656453 9.710098 9.722006 7.495044 11.120666 11.126786 6.695197 5.166183 3.432665 3.914876 2.163867 3.445746 2.165105 1.093787 2.748162 3.874874 9.343064 9.877546 9.900343 9.344731 7.144946 7.546008 11.821475 11.152081 11.154885 11.833927 7.082789 7.119306 5.488142 5.010039 2.517588 0.000000 13.219966 7.335814 1.022819 3.669969 1.676646 10.549858 5.632286 10.780405 11.772284 9.316485 12.149836 13.022582 8.068051 6.930360 4.403045 3.234867 4.669011 1.951849 2.471551 3.881840 2.309876 4.356048 10.024616 10.893727 11.940076 11.786845 9.500283 9.266071 12.513143 12.172305 13.063314 13.936882 8.453737 7.859869 5.706801 3.577123 5.745434 4.584597 0.000000 15.908013 9.012794 5.171097 2.132003 2.694506 13.027101 8.281755 13.658697 14.013238 11.677234 15.049912 15.363503 10.629420 9.190606 6.873642 6.423867 6.171228 5.115078 4.095268 4.796922 2.727761 1.102538 13.090519 13.841094 14.221381 13.707051 11.466564 11.721963 15.634345 15.002933 15.322614 16.150302 10.912565 10.816476 8.792953 7.239286 6.868702 4.478406 4.311000 0.000000 15.831713 9.009723 5.171363 2.132012 2.693806 12.987790 8.283036 13.563979 13.914816 11.571381 15.026230 15.335707 10.647097 9.193732 6.874082 6.424481 6.171007 5.115392 4.095404 4.796720 2.727484 1.102539 13.048465 13.600836 13.981371 13.655477 11.394331 11.445136 15.567648 15.112008 15.424701 16.078574 11.103361 10.778960 8.796228 7.240356 6.867736 4.477731 4.310933 1.798027 0.000000 15.814894 8.752722 6.131351 2.056010 3.779165 12.919712 8.440801 13.674503 13.749074 11.512630 15.100854 15.163281 10.661681 9.149878 7.063346 6.920484 6.076064 5.749460 4.456120 4.704763 3.303736 1.098613 13.238460 13.794723 13.883515 13.352400 11.173317 11.494525 15.751213 15.121855 15.182487 15.856198 11.023011 10.972511 9.106069 7.873669 6.554931 4.037724 5.390122 1.817080 1.817205 0.000000 1.1149464 0.0682631 0.0647315 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= 236 236 236 236 236 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 10960 LenP2D= 34312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 3.94D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 236 236 236 236 236 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1067.47970929951 -1067.60474584313 -0.125036543614 -1067.71947250910 -0.114726665971 -1067.08590742963 0.633565079465 -1067.81779813327 -0.731890703640 -1067.87225158363 -0.054453450362 -1067.87383361712 -0.001582033487 -1067.87397457961 -0.000140962487 -1067.87399379343 -0.000019213820 -1067.87399888742 -0.000005093987 -1067.87412122471 -0.000122337297 -1067.87412402207 -0.000002797354 -1067.87412360896 0.000000413103 -1067.87412410926 -0.000000500300 -1067.87412411580 -0.000000006537 -1067.87412411601 -0.000000000211 -1067.87412411609 -0.000000000081 -1067.87412411614 -0.000000000047 -1067.87412412 18 1.063679405408e+03 -5.881005515197e+03 2.056958205228e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224554 IEndB= 224554 NGot= 402653184 MDV= 402513131 LenX= 402513131 LenY= 402445090 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. 5.11671307e-02 3.55682220e-02 2.78422285e-02 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 8 8 8 8 8 7 7 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 1 1 1 -0.017161043 -0.003087526 -0.008330154 0.006252368 -0.070885657 -0.023161277 0.036183367 0.024678287 0.009207438 -0.011115861 -0.011433210 -0.004111828 0.043023284 0.052686801 0.018898839 -0.002131569 -0.015741086 -0.009429690 -0.002188273 -0.005436777 -0.001538846 0.004138673 0.008913597 0.007867711 0.001979701 0.005560718 0.009230262 -0.000089322 0.006271765 0.008884807 -0.001216323 0.002927709 -0.010517258 -0.004058153 -0.010593419 0.001835374 -0.007933048 0.001100420 0.001831541 0.007060398 0.075977379 0.023742815 -0.014231420 0.006232821 0.001756755 0.002157660 -0.006292350 -0.002042625 -0.012119352 -0.014967420 -0.005335050 -0.006870562 -0.002661693 -0.001120550 -0.002552842 -0.003333475 -0.001157651 0.010122966 -0.006162498 -0.001920807 -0.037381545 -0.035198294 -0.012810857 -0.000051066 -0.006362626 -0.002119310 -0.001500522 -0.000534049 0.000571736 -0.000914075 -0.004030564 -0.000382980 -0.000762755 -0.000575197 -0.003773910 -0.000836274 0.001772216 -0.002036420 -0.002868754 0.005661938 -0.001466720 -0.002625898 0.000527174 -0.000760197 0.005821723 0.004657917 -0.001150749 0.004933000 0.004346253 0.001084215 0.003941887 -0.000094480 0.005317877 0.004182071 -0.002371455 0.005906565 0.000956267 -0.003232612 -0.003073095 0.001664921 -0.001345494 -0.000665275 -0.001714650 -0.002964683 -0.001124352 -0.001749245 0.004446008 0.001469371 0.002653510 0.004555108 0.001619113 -0.000855016 0.001465495 0.000485745 -0.020122264 -0.004371885 -0.001939924 0.005564893 0.000145208 0.003247545 0.005737256 0.002012899 -0.002339427 0.006675888 -0.002263265 -0.000648762 0.075977379 0.014205190 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1067.89241776793 -1067.89258889875 -0.000171130820 -1067.89258941004 -0.000000511288 -1067.89263287772 -0.000043467679 -1067.89263486650 -0.000001988778 -1067.89263425196 0.000000614536 -1067.89263519578 -0.000000943813 -1067.89263523245 -0.000000036676 -1067.89263523399 -0.000000001538 -1067.89263523416 -0.000000000167 -1067.89263523418 -0.000000000025 -1067.89263523 11 1.062904723707e+03 -5.852110831823e+03 2.042799927567e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224554 IEndB= 224554 NGot= 402653184 MDV= 402513131 LenX= 402513131 LenY= 402445090 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 -18.821431 -18.783893 -18.776318 -18.759916 -18.754694 -14.061353 -13.999825 -10.043540 -10.023902 -9.986820 -9.976675 -9.960470 -9.942156 -9.940166 -9.931262 -9.929290 -9.927071 -9.924292 -9.923666 -9.922790 -9.918232 -9.908582 -1.023463 -0.974379 -0.968766 -0.937965 -0.933653 -0.881501 -0.845680 -0.788796 -0.729290 -0.708099 -0.701210 -0.687732 -0.668647 -0.640606 -0.608404 -0.589426 -0.579856 -0.561660 -0.538290 -0.531680 -0.508887 -0.506327 -0.486332 -0.467510 -0.449228 -0.443846 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0.426160 0.428225 0.436316 0.447721 0.453087 0.459985 0.467907 0.472824 0.490224 0.495233 0.506378 0.515604 0.526296 0.540423 0.544873 0.588527 0.606021 0.614458 0.620609 0.631618 0.660929 0.680456 0.687490 0.695531 0.705262 0.717146 0.731451 0.736319 0.754713 0.784783 0.789339 0.807394 0.808871 0.814460 0.836123 0.836799 0.848456 0.875771 0.886452 0.900734 0.910442 0.914152 0.922565 0.937554 0.949474 0.959452 0.970999 0.977897 0.985672 0.998050 1.001591 1.015096 1.021798 1.036822 1.040825 1.054197 1.066576 1.077514 1.086890 1.092770 1.111263 1.118222 1.131264 1.151273 1.174773 1.176669 1.182571 1.200290 1.205657 1.243478 1.272892 1.315013 1.328105 1.378388 1.414891 1.456035 1.484817 1.532977 1.640729 1.705156 1.709775 1.729719 1.757646 22.255658 22.420061 22.479183 22.488016 22.499925 22.549629 22.554726 22.570196 22.572489 22.605817 22.645505 22.653222 22.665709 22.713264 22.769436 31.483108 31.532779 41.494664 41.521442 41.539257 41.541086 41.546952 29.115896 29.116028 29.117414 29.118327 29.117063 22.044454 22.049422 15.956299 15.957773 15.956089 15.957166 15.958421 15.958492 15.958429 15.952585 15.958161 15.957387 15.957464 15.954306 15.955298 15.953082 15.953973 2.465116 2.538212 2.459018 2.834168 2.389187 2.109181 1.821480 1.621675 1.621424 1.594252 1.502918 1.720950 1.706144 1.665156 1.695543 1.541477 1.530417 1.643566 1.704975 1.768825 1.629705 1.316635 1.505181 1.327074 1.442190 1.384825 1.695018 1.326613 1.595045 1.362265 1.265850 1.358532 1.487494 1.647741 1.290582 1.328219 1.198765 1.752301 1.310436 1.721155 1.335347 1.456858 1.685985 1.769467 1.410553 1.355763 1.157522 2.203700 1.958692 1.675106 1.437486 1.711205 2.169420 2.037195 2.533954 2.388491 1.661737 1.691468 2.230273 1.679299 1.956868 2.027174 1.736958 1.992126 1.592025 1.728307 1.957977 1.194966 1.499116 1.449167 1.331298 1.468365 1.369846 1.930909 1.642723 1.676945 1.326501 1.310147 1.596010 1.293481 1.253416 1.670937 1.709160 1.682988 1.485901 1.113118 1.678163 1.544976 1.817385 1.494515 1.619837 1.386526 1.452914 1.770387 1.363458 1.794155 1.204252 1.371924 1.856021 1.734636 1.752004 1.341361 1.317339 1.481304 1.254483 1.738101 1.402701 1.652110 1.734956 1.711572 1.893108 1.581822 1.811074 1.466565 1.994675 1.546349 1.749938 1.889665 1.821162 1.719422 1.624666 2.278249 1.617320 2.344749 2.078320 1.910995 2.468569 1.540850 2.149190 1.985044 2.145468 2.254761 2.065509 2.185711 1.817829 1.670754 2.383502 2.039774 2.021781 2.176751 1.733290 1.997728 3.049143 1.771326 2.338967 2.082300 2.395370 2.166763 2.150115 2.869730 2.365842 2.393864 2.343832 2.243034 2.549504 2.657672 2.531183 2.377100 2.586916 2.504520 2.506641 2.419771 2.486944 2.615637 2.723309 2.695954 2.589224 2.875692 2.770036 2.748280 2.839806 2.765143 2.831239 2.786808 2.769557 2.900613 2.846958 2.689235 2.770735 2.967947 2.829981 3.011483 2.970624 3.011340 2.717683 2.729650 2.507590 2.663893 2.708484 2.779606 2.659821 2.682244 2.894312 2.781964 2.675901 2.767607 2.722388 2.814863 2.781022 2.948189 2.740557 2.888471 2.883390 2.786269 2.840176 2.833012 3.182070 3.447176 3.367392 3.087170 3.655419 5.080176 5.177213 5.082758 5.425199 5.088474 57.410693 57.405940 57.403059 57.406480 57.390998 57.412296 57.405179 57.397521 57.401936 57.383724 57.388914 57.383000 57.395674 57.399246 57.382982 80.072099 80.072513 105.848643 105.847496 105.842734 105.843084 105.844721 1.062904723707D+03 PT19401.100S Tue Nov 7 15:07:58 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O O N N 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 H H H -0.234887 -0.208607 -0.423725 -0.273561 -0.304769 -0.109022 -0.485829 -0.344979 -0.358709 -0.335365 -0.324497 -0.320420 -0.585937 0.228561 0.548772 -0.624788 -0.362062 0.206612 0.064396 -0.323591 0.219182 -0.499021 0.198883 0.204792 0.199559 0.212709 0.229998 0.218634 0.214223 0.194587 0.194703 0.214063 0.260526 0.244282 0.313497 0.258559 0.309243 0.268961 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 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 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 N 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|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 1.13243 0.85935 0.95028 0.90145 1.15970 0.96470 1.27596 0.39036 0.17117 0.44012 1.13251 0.85918 0.97360 0.86172 1.32097 1.03762 1.02116 0.44260 0.21575 0.37848 1.13229 0.85944 0.94676 0.89890 1.07088 1.13114 1.25823 0.24229 0.37079 0.50256 1.13238 0.85930 0.95048 0.89190 1.04591 1.11499 1.26099 0.24645 0.30452 0.46618 1.13249 0.85925 0.96329 0.88385 1.20595 1.11339 1.06811 0.38377 0.31083 0.41849 1.15942 0.83087 0.83161 0.75891 0.89447 0.90254 1.20672 0.06528 0.05058 0.39235 1.15916 0.83108 0.82579 0.75267 0.97102 0.99336 1.15083 0.13035 0.17716 0.47196 1.17432 0.81420 0.73338 0.61195 0.89839 0.83800 0.90114 0.07835 0.10324 0.17581 1.17433 0.81419 0.73386 0.60766 0.84850 0.85628 0.93031 0.05353 0.13096 0.19773 1.17433 0.81421 0.73223 0.62734 0.79096 0.92056 0.91993 0.00407 0.13916 0.21201 1.17441 0.81415 0.74393 0.61693 0.81415 0.82398 0.94889 0.08182 0.11932 0.18620 1.17441 0.81414 0.74427 0.61513 0.90180 0.77866 0.90601 0.13019 0.09289 0.16133 1.17424 0.81411 0.72366 0.67103 0.86234 0.89510 0.92817 0.10401 0.16828 0.23146 1.17457 0.81404 0.78922 0.27429 0.89169 0.84846 0.72596 0.08708 0.03332 0.15509 1.17444 0.81407 0.77066 0.30171 0.81454 0.95468 0.78766 -0.11397 -0.24154 0.18282 1.17424 0.81410 0.73964 0.57239 0.90345 0.92218 0.83433 0.20618 0.17249 0.26993 1.17431 0.81409 0.74674 0.56143 0.93251 0.91640 0.79083 0.06439 0.12766 0.23916 1.17447 0.81387 0.77466 0.33455 0.91168 0.83415 0.77648 -0.00067 0.00534 0.17827 1.17421 0.81396 0.74171 0.46294 0.87977 0.90866 0.86593 -0.04619 -0.15039 0.25907 1.17440 0.81395 0.75347 0.58599 0.92987 0.93882 0.73450 0.02759 0.14159 0.22129 1.17459 0.81383 0.80102 0.23342 0.92297 0.78741 0.74292 0.06150 0.05907 0.17093 1.17437 0.81430 0.75258 0.67555 0.66681 0.97763 0.98266 0.05462 0.19573 0.20213 0.51636 0.27999 0.50880 0.29975 0.50943 0.29730 0.51339 0.26902 0.51076 0.22859 0.51046 0.30203 0.51576 0.26925 0.51195 0.29621 0.51206 0.29365 0.51570 0.26859 0.50248 0.23666 0.51520 0.26512 0.49637 0.19062 0.51010 0.23916 0.50469 0.18423 0.51158 0.22081 0.44443 0.16738 0.50951 0.24480 0.50950 0.24481 0.51269 0.25071 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 O O O O O N N 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 H H H -0.245523 -0.243595 -0.413282 -0.273105 -0.339418 -0.092737 -0.463368 -0.328769 -0.347341 -0.334793 -0.323772 -0.318814 -0.572401 0.206282 0.554940 -0.608939 -0.367501 0.197192 0.090331 -0.321462 0.232346 -0.496378 0.203651 0.191449 0.193268 0.217588 0.260649 0.187512 0.214995 0.191840 0.194290 0.215715 0.260864 0.219673 0.313014 0.250739 0.311080 0.267616 0.388190 0.245687 0.245689 0.236597 0.00000 3.53978979e-01 -1.07623988e-02 2.50153904e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8997 -0.0274 0.0636 0.9024 -133.6470 -127.7033 -132.4324 -17.4116 0.2580 0.9173 -2.3861 3.5576 -1.1715 -17.4116 0.2580 0.9173 456.5978 4.4685 -9.7425 -19.4916 -165.9754 46.7951 13.5353 4.1916 -2.3441 3.0531 -19278.5816 -1195.9417 -235.3141 -389.9087 -198.2567 -3.8029 68.1058 -7.0540 78.9003 -3004.9051 -3131.7141 -248.2647 19.2935 22.0316 39.5287 0 -1067.8926352 8.762E-9 6.394E-6 -1.773993,2.6449977,-0.8710046,-12.9451193,0.1917852,0.6820047 C01 [X(C15H20N2O5)] 0.353979 -0.0107624 0.0250154 @ 0.000003130 -0.000001491 0.000002876 0.000006483 0.000006287 -0.000001495 -0.000007254 0.000002711 0.000007994 0.000003303 0.000000112 -0.000024767 0.000006015 0.000000357 -0.000000260 0.000003759 -0.000009865 0.000007564 -0.000001845 -0.000004909 0.000000874 -0.000010350 0.000017145 0.000005278 -0.000012243 -0.000010916 -0.000008374 0.000004761 -0.000004599 -0.000003720 -0.000006873 -0.000004205 -0.000002440 0.000001643 -0.000002537 -0.000009274 -0.000008782 0.000017011 -0.000000384 0.000005992 -0.000018138 -0.000010776 0.000000271 0.000002237 0.000004732 0.000000180 -0.000000756 0.000000158 -0.000004395 0.000001530 0.000001883 0.000007048 0.000010553 0.000004821 -0.000003253 -0.000000093 -0.000000955 0.000004247 0.000002526 -0.000004935 -0.000000035 0.000000588 0.000011887 -0.000001679 0.000008524 0.000014378 -0.000004185 0.000001270 0.000007002 -0.000001167 -0.000001137 0.000000736 0.000005885 0.000006499 -0.000006414 0.000000667 0.000001343 0.000000053 0.000003788 0.000004115 -0.000004100 -0.000002580 0.000002334 -0.000001476 0.000001828 -0.000000717 0.000011051 0.000002434 -0.000008578 0.000006397 0.000001078 -0.000004445 0.000001600 0.000002382 -0.000005814 0.000001936 -0.000000361 -0.000010579 0.000008447 0.000006839 -0.000009245 0.000004710 -0.000003318 0.000002259 0.000005643 -0.000000252 0.000002061 0.000006467 0.000001504 -0.000002145 -0.000009238 0.000000477 -0.000000167 -0.000005696 -0.000005747 0.000002763 0.000006058 0.000001346 0.000004854 -0.000010502 -0.000001534 0.000000620 -0.000009145 0.000000795 0.000002636 -0.000008596 288.1708999999998 AuxInfo=1/0/N:22,17,20,13,10,8,9,11,12,16,15,19,18,14,21,7,6,3,2,5,4,1/E:(6,7)(8,9)/CRV:2.3,3.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:42OO1OOO1NNCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s1s8;s1s9;s10;s2s7s13;s7;s15;s15;s3s16;s18;s17s19;s4s5s19;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s7;s16;s17;s20;s3;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000202643 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H20N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.1708999999998 0 1 AuxInfo=1/0/N:22,17,20,13,10,8,9,11,12,16,15,19,18,14,21,7,6,3,2,5,4,1/E:(6,7)(8,9)/CRV:2.3,3.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:42OO1OOO1NNCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s1s8;s1s9;s10;s2s7s13;s7;s15;s15;s3s16;s18;s17s19;s4s5s19;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s7;s16;s17;s20;s3;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6021.inp" -scrdir="/scratch/" chk=000202643-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 000202643 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 16 16 16 16 16 14 14 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 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 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 (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| 0.000403 0.000074 0.080439 0.026588 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.582740e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1678.5135807679 260 608 260 82 82 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 42 42 42 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 0 288.1708999999998 AuxInfo=1/0/N:22,17,20,13,10,8,9,11,12,16,15,19,18,14,21,7,6,3,2,5,4,1/E:(6,7)(8,9)/CRV:2.3,3.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:42OO1OOO1NNCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s1s8;s1s9;s10;s2s7s13;s7;s15;s15;s3s16;s18;s17s19;s4s5s19;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s7;s16;s17;s20;s3;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.137561 0.000000 12.292698 6.685359 0.000000 13.990224 7.048219 4.250934 0.000000 14.187585 7.772733 2.589979 2.325642 0.000000 2.911378 4.241936 9.671254 11.107314 11.406935 0.000000 7.721740 2.350177 4.805558 6.470268 6.481826 4.945840 0.000000 2.485631 5.264695 9.839918 11.776238 11.808958 1.486945 5.391719 0.000000 2.482356 5.033713 10.931624 12.033749 12.524764 1.488166 6.163560 2.436333 0.000000 4.311096 2.897604 8.482012 9.714710 10.088473 1.480904 3.723826 2.481474 2.457552 0.000000 1.471087 6.596878 11.192504 13.203663 13.215768 2.479264 6.789224 1.538179 2.865511 3.825673 0.000000 1.473426 6.412653 12.147143 13.426607 13.846642 2.478250 7.405253 2.868040 1.536489 3.808396 2.403220 0.000000 5.305399 2.456659 7.198941 8.771355 8.939946 2.510498 2.463235 3.105492 3.821299 1.543227 4.448979 4.964867 0.000000 6.720480 1.264775 6.153190 7.290176 7.629831 3.838982 1.400979 4.576707 4.934063 2.541824 5.958948 6.230177 1.534850 0.000000 9.116363 2.998363 3.693494 5.069325 5.104641 6.306195 1.419710 6.799019 7.451701 5.013066 8.207484 8.744805 3.846588 2.547828 0.000000 10.007611 4.387875 2.391302 4.864529 4.272043 7.316881 2.415549 7.592121 8.558791 6.109144 8.972071 9.789166 4.834288 3.766234 1.415003 0.000000 9.779479 2.914655 4.232092 4.220633 4.886850 6.889081 2.500379 7.613531 7.849940 5.512916 9.025678 9.219284 4.586331 3.079095 1.429726 2.468907 0.000000 11.388107 5.394346 1.379205 3.715844 2.862904 8.659932 3.720370 8.984045 9.855433 7.402068 10.374797 11.124148 6.176621 4.987149 2.451998 1.410113 2.853494 0.000000 11.939515 5.355883 2.468353 2.400187 2.420941 9.105798 4.259260 9.628444 10.172630 7.760997 11.047186 11.514264 6.673498 5.287329 2.840802 2.464366 2.466694 1.439411 0.000000 11.174936 4.267209 3.740903 2.820959 3.713985 8.287659 3.755785 8.987571 9.234003 6.903836 10.406979 10.613601 5.968257 4.473407 2.435754 2.821200 1.399678 2.461451 1.421956 0.000000 13.399990 6.734281 2.872749 1.383078 1.281628 10.562314 5.721656 11.087748 11.606877 9.206194 12.509206 12.961391 8.136327 6.738482 4.304081 3.787271 3.819787 2.492992 1.463865 2.535941 0.000000 15.471399 8.521824 5.153627 1.483497 2.712854 12.590312 7.926737 13.247654 13.510023 11.194967 14.677549 14.907427 10.248962 8.772350 6.516466 6.187189 5.704126 4.923560 3.754954 4.304449 2.430871 0.000000 3.426698 5.142066 9.056573 11.284943 11.144094 2.129792 4.821642 1.105987 3.398129 2.719762 2.163585 3.854741 2.747720 4.239580 6.231402 6.881383 7.196641 8.289322 9.050295 8.537437 10.502463 12.741748 0.000000 2.776667 5.564504 9.962350 11.907394 11.921516 2.162045 5.651939 1.120285 2.745086 2.786080 2.180295 3.312132 3.583087 4.902473 7.007656 7.764973 7.814951 9.130417 9.777002 9.158764 11.216623 13.364309 1.800729 0.000000 2.764805 5.343264 11.110494 12.187176 12.680846 2.166007 6.441686 2.745046 1.119246 2.771734 3.302319 2.174795 4.259963 5.265497 7.687238 8.773410 8.068683 10.046076 10.353636 9.424791 11.769314 13.649866 3.765226 2.578288 0.000000 3.431512 4.702693 11.001316 11.727861 12.409001 2.121281 6.206400 3.392204 1.106257 2.663240 3.855687 2.171877 4.004183 4.867642 7.396791 8.612200 7.605456 9.842396 10.012192 8.963054 11.416225 13.192172 4.229210 3.757005 1.800551 0.000000 4.837080 2.463683 8.739015 9.481725 10.104674 2.107921 3.981267 3.413092 2.584970 1.104589 4.585861 4.013459 2.146319 2.617871 5.109250 6.357350 5.325358 7.553844 7.712522 6.695298 9.122609 10.954705 3.751050 3.735004 2.957605 2.309935 0.000000 4.581898 3.248138 8.441419 9.704043 10.041549 2.167193 3.895866 2.735577 2.844318 1.119965 4.182558 4.253500 2.190709 2.897726 5.102141 6.134557 5.609045 7.394146 7.764220 6.950388 9.184222 11.165560 3.031415 2.570070 2.701526 3.182547 1.789083 0.000000 2.061127 7.424108 11.530402 13.812989 13.671097 3.442780 7.359384 2.191591 3.847464 4.659114 1.102646 3.331760 5.163853 6.677264 8.770537 9.406590 9.694211 10.814280 11.589997 11.050962 13.041455 15.273255 2.545302 2.483803 4.087317 4.888116 5.519733 4.856707 0.000000 2.121972 6.657570 11.217270 13.227563 13.237088 2.754139 6.839103 2.176401 3.280771 4.116607 1.111630 2.678361 4.506421 6.017644 8.248157 9.006589 9.064415 10.403727 11.075583 10.439495 12.533389 14.698245 2.470465 3.098941 3.993072 4.075969 4.781900 4.716013 1.810480 0.000000 2.123236 6.466398 12.191767 13.452723 13.880482 2.749546 7.463626 3.277193 2.176770 4.096515 2.676216 1.111313 5.026115 6.289970 8.793739 9.838838 9.258935 11.167559 11.550587 10.647600 12.993463 14.930626 4.066828 3.996591 3.095958 2.483831 4.216445 4.777503 3.664533 2.468568 0.000000 2.062969 7.144941 13.081880 14.178584 14.703285 3.443068 8.316210 3.852114 2.191177 4.637141 3.331036 1.102427 5.915851 7.090425 9.620471 10.712768 10.003578 12.023812 12.345907 11.384796 13.778879 15.652247 4.889180 4.101496 2.480820 2.556698 4.697571 4.963915 4.112245 3.664581 1.810373 0.000000 5.268021 2.911655 7.588384 9.151716 9.325158 2.614104 3.006272 3.291844 3.941861 2.151165 4.358594 4.856736 1.108530 2.153528 4.318414 5.268544 5.023091 6.589100 7.081851 6.378583 8.528175 10.619807 2.882039 4.051204 4.630407 4.045485 2.545186 3.080268 5.143465 4.141688 4.673002 5.858663 0.000000 5.371112 3.329957 6.925560 9.008762 8.902606 2.905581 2.546198 2.943186 4.317467 2.207600 4.315589 5.332871 1.106911 2.189255 3.952604 4.662910 4.960184 6.062172 6.773743 6.276891 8.228547 10.463419 2.279168 3.305155 4.641296 4.732490 3.080267 2.503364 4.819458 4.454443 5.467241 6.328114 1.784364 0.000000 7.530157 3.220698 4.778387 7.085439 6.781206 4.933675 1.023094 5.103961 6.273467 3.895014 6.458160 7.401620 2.514560 2.061474 2.073219 2.517488 3.381551 3.925249 4.756422 4.508898 6.185135 8.501419 4.370882 5.363743 6.553839 6.481459 4.398973 4.040542 6.904677 6.507140 7.465125 8.371563 3.017979 2.163462 0.000000 9.765120 4.916180 2.582025 5.823918 4.906460 7.234226 2.654042 7.302763 8.563746 6.158279 8.627726 9.700937 4.812645 4.051431 2.198190 1.095529 3.472339 2.152223 3.445126 3.916490 4.644194 7.073680 6.485468 7.470560 8.782056 8.748122 6.582854 6.172289 8.953097 8.662154 9.756015 10.670591 5.224795 4.405877 2.306171 0.000000 9.301102 2.197932 5.321427 4.880306 5.855822 6.399236 2.743991 7.295683 7.215047 5.014259 8.680672 8.609881 4.311248 2.786514 2.183131 3.449823 1.089840 3.943135 3.460353 2.179263 4.712417 6.343554 7.020302 7.516738 7.444104 6.853908 4.637429 5.163571 9.436514 8.723414 8.647512 9.327383 4.729547 4.901314 3.748924 4.368607 0.000000 11.793901 4.715507 4.625636 2.461856 4.026582 8.894019 4.656453 9.710098 9.722006 7.495043 11.120665 11.126785 6.695196 5.166182 3.432665 3.914876 2.163867 3.445746 2.165105 1.093787 2.748161 3.874874 9.343064 9.877546 9.900344 9.344731 7.144945 7.546008 11.821475 11.152082 11.154885 11.833927 7.082789 7.119306 5.488141 5.010039 2.517588 0.000000 13.219966 7.335814 1.022819 3.669969 1.676646 10.549858 5.632287 10.780406 11.772285 9.316485 12.149836 13.022582 8.068051 6.930360 4.403045 3.234868 4.669011 1.951849 2.471552 3.881840 2.309876 4.356047 10.024616 10.893727 11.940077 11.786845 9.500283 9.266071 12.513143 12.172306 13.063315 13.936882 8.453737 7.859869 5.706801 3.577123 5.745435 4.584597 0.000000 15.908013 9.012794 5.171097 2.132003 2.694507 13.027102 8.281756 13.658697 14.013239 11.677234 15.049912 15.363503 10.629421 9.190606 6.873643 6.423868 6.171228 5.115078 4.095268 4.796923 2.727762 1.102538 13.090519 13.841095 14.221381 13.707052 11.466564 11.721964 15.634346 15.002934 15.322615 16.150303 10.912566 10.816476 8.792953 7.239286 6.868703 4.478407 4.311000 0.000000 15.831713 9.009724 5.171362 2.132012 2.693806 12.987790 8.283037 13.563979 13.914816 11.571381 15.026230 15.335707 10.647097 9.193732 6.874082 6.424482 6.171007 5.115392 4.095404 4.796720 2.727485 1.102539 13.048465 13.600836 13.981372 13.655477 11.394331 11.445136 15.567648 15.112009 15.424702 16.078574 11.103362 10.778960 8.796228 7.240356 6.867737 4.477731 4.310932 1.798027 0.000000 15.814893 8.752722 6.131350 2.056010 3.779164 12.919712 8.440801 13.674503 13.749073 11.512629 15.100854 15.163281 10.661680 9.149877 7.063346 6.920484 6.076063 5.749459 4.456119 4.704762 3.303736 1.098613 13.238460 13.794723 13.883515 13.352399 11.173316 11.494526 15.751212 15.121855 15.182487 15.856197 11.023010 10.972511 9.106068 7.873669 6.554930 4.037724 5.390122 1.817080 1.817205 0.000000 C15H20N2O5 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 0 288.1708999999998 AuxInfo=1/0/N:22,17,20,13,10,8,9,11,12,16,15,19,18,14,21,7,6,3,2,5,4,1/E:(6,7)(8,9)/CRV:2.3,3.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:42OO1OOO1NNCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s1s8;s1s9;s10;s2s7s13;s7;s15;s15;s3s16;s18;s17s19;s4s5s19;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s7;s16;s17;s20;s3;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1149465 0.0682631 0.0647315 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= 14878 NPrTT= 75988 LenC2= 10960 LenP2D= 34312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 3.94D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 235 236 236 236 236 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1067.49568324416 -1067.60795332554 -0.112270081378 -1067.69958623386 -0.091632908322 -1067.11492168682 0.584664547039 -1067.84746536470 -0.732543677884 -1067.88915238534 -0.041687020634 -1067.89211579428 -0.002963408948 -1067.89250272645 -0.000386932163 -1067.89252468237 -0.000021955927 -1067.89253272163 -0.000008039261 -1067.89258556539 -0.000052843754 -1067.89258802952 -0.000002464130 -1067.89258747065 0.000000558865 -1067.89258818466 -0.000000714006 -1067.89258819640 -0.000000011741 -1067.89258819693 -0.000000000527 -1067.89258819710 -0.000000000178 -1067.89258819713 -0.000000000025 -1067.89258820 18 1.062905033920e+03 -5.852111279229e+03 2.042800076344e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224986 IEndB= 224986 NGot= 402653184 MDV= 402512699 LenX= 402512699 LenY= 402444658 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652500 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= 610000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 6.56D+02 1.57D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 2.04D+02 2.07D+00. 126 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 8.08D-01 7.70D-02. 126 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 4.76D-04 2.87D-03. 88 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 7.19D-08 3.21D-05. 12 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 1.05D-11 3.49D-07. 2 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 2.11D-15 3.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 606 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 339.346 -1.941 193.367 -6.355 0.414 110.491 511.628 -30.754 417.052 -11.741 5.390 180.390 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3934.900S Tue Nov 7 15:24:30 2017 -18.82144 -18.78389 -18.77633 -18.75990 -18.75469 -14.06135 -13.99981 -10.04355 -10.02389 -9.98682 -9.97667 -9.96047 -9.94214 -9.94016 -9.93126 -9.92930 -9.92705 -9.92429 -9.92367 -9.92279 -9.91823 -9.90858 -1.02347 -0.97438 -0.96877 -0.93797 -0.93364 -0.88150 -0.84567 -0.78880 -0.72929 -0.70810 -0.70120 -0.68773 -0.66865 -0.64060 -0.60840 -0.58942 -0.57986 -0.56166 -0.53829 -0.53168 -0.50889 -0.50632 -0.48634 -0.46751 -0.44922 -0.44385 -0.43660 -0.43593 -0.42458 -0.42241 -0.41729 -0.41179 -0.40984 -0.40217 -0.39735 -0.39033 -0.38393 -0.37354 -0.36897 -0.36228 -0.35385 -0.35062 -0.34708 -0.34403 -0.33632 -0.32566 -0.31804 -0.31646 -0.30665 -0.30573 -0.30114 -0.27699 -0.26945 -0.25842 -0.24570 -0.22073 -0.21894 -0.20735 -0.20484 -0.17575 -0.09525 -0.04496 -0.03915 0.00975 0.02912 0.03236 0.04924 0.07653 0.07762 0.08617 0.08974 0.09497 0.10134 0.10771 0.11269 0.11885 0.12516 0.12892 0.13213 0.13577 0.14306 0.14781 0.15059 0.15959 0.16425 0.16548 0.16805 0.17034 0.17347 0.17790 0.17950 0.19044 0.19497 0.20277 0.20409 0.20911 0.21628 0.21645 0.21795 0.22983 0.23084 0.23982 0.24921 0.25094 0.25429 0.26213 0.27004 0.27036 0.27916 0.28366 0.29431 0.30432 0.30803 0.31429 0.31806 0.32267 0.32546 0.33222 0.33699 0.34632 0.35136 0.35499 0.36385 0.36669 0.37168 0.37616 0.38085 0.38448 0.38695 0.39248 0.41021 0.41480 0.42169 0.42615 0.42821 0.43631 0.44772 0.45308 0.46000 0.46791 0.47286 0.49022 0.49524 0.50636 0.51560 0.52630 0.54045 0.54488 0.58855 0.60600 0.61446 0.62061 0.63164 0.66094 0.68046 0.68749 0.69554 0.70526 0.71715 0.73147 0.73633 0.75470 0.78478 0.78933 0.80740 0.80887 0.81446 0.83611 0.83679 0.84850 0.87579 0.88646 0.90078 0.91043 0.91414 0.92257 0.93755 0.94948 0.95944 0.97101 0.97791 0.98568 0.99801 1.00160 1.01511 1.02182 1.03682 1.04084 1.05420 1.06660 1.07751 1.08689 1.09274 1.11130 1.11823 1.13127 1.15128 1.17479 1.17669 1.18257 1.20030 1.20565 1.24348 1.27290 1.31500 1.32807 1.37838 1.41487 1.45601 1.48481 1.53297 1.64072 1.70514 1.70979 1.72972 1.75763 22.25566 22.42006 22.47919 22.48801 22.49992 22.54963 22.55472 22.57019 22.57249 22.60582 22.64551 22.65322 22.66571 22.71327 22.76944 31.48310 31.53279 41.49466 41.52146 41.53925 41.54108 41.54695 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 O O O O O N N 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 H H H -0.245546 -0.243674 -0.413270 -0.273101 -0.339355 -0.092624 -0.463447 -0.328471 -0.347373 -0.335134 -0.323791 -0.318764 -0.572330 0.206456 0.555170 -0.609025 -0.367668 0.197199 0.090521 -0.321672 0.232168 -0.496363 0.203561 0.191352 0.193268 0.217575 0.260722 0.187571 0.214976 0.191839 0.194265 0.215697 0.260865 0.219662 0.313025 0.250788 0.311094 0.267663 0.388197 0.245686 0.245689 0.236598 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O O N N C C C C C C C C C C C C C C C -0.245546 -0.243674 -0.025073 -0.273101 -0.339355 -0.092624 -0.150423 0.066443 0.063470 0.113159 0.083024 0.091198 -0.091802 0.206456 0.555170 -0.358237 -0.056574 0.197199 0.090521 -0.054009 0.232168 0.231610 0.00000 -3.54227667e-01 -9.33433426e-03 -2.39786750e-02 3.39346435e+02 -1.94075669e+00 1.93367342e+02 -6.35543987e+00 4.14105647e-01 1.10490557e+02 -13.8595 -2.7304 -0.0009 0.0006 0.0010 4.6639 11.1032 16.1082 32.0175 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.4902 15.0020 32.0161 54.4841 68.1650 75.7610 80.8332 95.2008 101.9483 132.9634 155.2549 158.9722 170.5591 201.2872 236.9259 241.7990 259.5380 293.8173 307.9648 314.6260 330.7887 342.1829 388.6562 408.0024 446.6690 452.5843 455.8111 472.4602 515.5665 565.6987 576.0121 588.6760 616.1296 642.1073 673.8157 685.2315 700.3023 749.8676 762.2952 766.6795 773.3167 807.4097 818.8013 841.7680 854.4420 860.2520 874.6359 896.2564 900.9431 928.7539 974.6764 995.6373 999.4711 1027.0986 1038.5087 1053.6062 1057.1695 1071.1784 1087.9743 1104.5617 1114.5180 1132.0563 1138.3004 1143.2583 1151.8274 1167.9318 1189.7596 1196.4915 1207.3408 1233.0838 1239.9531 1266.3991 1284.8320 1289.5016 1296.3689 1306.2622 1323.7607 1331.4393 1345.4054 1350.5162 1364.6729 1372.4519 1387.6668 1390.8100 1421.8826 1440.6238 1442.4806 1444.1783 1450.2664 1451.6852 1451.8173 1458.4960 1463.2956 1479.9236 1493.8926 1495.0749 1568.9196 1586.0106 1627.8747 1656.8137 2855.4281 2858.3709 2875.0481 2953.9382 2959.1169 2980.8525 2992.6906 3008.7240 3029.1999 3031.6228 3036.5694 3055.5464 3081.1212 3085.0615 3112.5220 3144.7423 3153.7168 3168.4162 3209.4738 3524.5224 3.9022 4.6708 5.5871 5.0081 4.8428 3.3919 1.1575 4.5327 3.8067 5.0412 5.4399 4.2467 4.3447 3.0088 2.0902 4.0808 4.4886 8.1134 2.4825 5.1763 4.4509 6.0411 2.1046 4.0650 6.6006 4.0167 3.0794 2.9688 5.1868 6.6391 3.7395 2.2029 3.0894 4.3096 1.9181 2.3961 4.6540 3.4313 5.3887 4.9950 2.0263 3.5661 2.3025 1.6149 1.4791 1.1676 1.5650 5.8694 2.4621 6.8003 3.7792 1.3110 2.7337 2.2102 1.9284 2.1739 2.9136 4.9361 3.6847 2.0887 1.2582 2.2647 2.3214 1.6583 1.5581 2.4424 1.0726 1.4402 1.4600 1.8443 1.2385 1.2997 2.2247 1.2593 1.3760 2.1494 1.6324 1.3073 1.3274 2.2002 1.4559 1.2667 3.3421 1.6581 1.8273 2.1026 1.1012 1.0820 1.0884 1.0935 1.0498 1.0959 1.0595 1.0916 2.0341 3.3997 4.9619 4.2719 4.4802 5.1454 1.0712 1.0702 1.0691 1.0667 1.0665 1.0586 1.0687 1.0295 1.0887 1.0916 1.0934 1.0945 1.0961 1.0978 1.1048 1.0922 1.1052 1.0907 1.0953 1.0763 0.0001 0.0006 0.0034 0.0088 0.0133 0.0115 0.0045 0.0242 0.0233 0.0525 0.0773 0.0632 0.0745 0.0718 0.0691 0.1406 0.1781 0.4127 0.1387 0.3019 0.2869 0.4168 0.1873 0.3987 0.7759 0.4847 0.3770 0.3904 0.8123 1.2518 0.7310 0.4498 0.6910 1.0469 0.5131 0.6629 1.3448 1.1368 1.8449 1.7299 0.7139 1.3697 0.9095 0.6742 0.6362 0.5091 0.7054 2.7778 1.1774 3.4560 2.1153 0.7657 1.6089 1.3737 1.2254 1.4218 1.9185 3.3370 2.5697 1.5014 0.9208 1.7100 1.7722 1.2770 1.2179 1.9629 0.8945 1.2147 1.2539 1.6522 1.1219 1.2281 2.1638 1.2337 1.3624 2.1609 1.6853 1.3654 1.4157 2.3644 1.5975 1.4057 3.7917 1.8898 2.1767 2.5710 1.3501 1.3296 1.3488 1.3577 1.3037 1.3735 1.3367 1.4086 2.6746 4.4773 7.1961 6.3312 6.9950 8.3218 5.1457 5.1517 5.2065 5.4838 5.5024 5.5419 5.6396 5.4906 5.8858 5.9110 5.9401 6.0204 6.1309 6.1563 6.3061 6.3637 6.4763 6.4512 6.6471 7.8775 0.0452 0.0632 0.6165 0.0386 10.6905 0.2560 1.6258 1.7776 1.0657 2.6067 0.9988 2.2838 2.6085 13.8850 2.3877 0.2758 6.3599 1.3237 17.5105 0.7409 1.7650 30.3599 2.4216 20.7416 1.9077 5.3120 4.6522 1.1480 10.0098 2.7468 2.5844 8.5732 8.6118 5.0550 63.1559 0.4527 9.4490 0.3699 7.8949 2.5391 1.2469 15.6788 18.8099 1.0632 19.0628 207.2008 13.9336 25.3958 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