Gaussian 09 GINC-KIMIK2104 CBGUSER 000158152 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 264.19079999999985 0 1 AuxInfo=1/0/N:12,13,7,8,21,19,20,17,18,9,14,11,15,5,16,6,10,4,2,3,1/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,17.3,19.1/rA:45OO1OCCCCCC3C3C3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s3s15;s15;s16;s17;s18s19;s3;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13999.inp" -scrdir="/scratch/" chk=000158152.chk nprocshared=8 mem=21GB #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 000158152 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 16 16 16 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 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 21 21 21 10 14 10 16 21 5 6 7 8 6 9 22 10 23 24 25 26 27 28 29 11 30 12 13 31 32 33 34 35 36 15 37 38 16 17 18 19 39 20 40 20 41 42 43 44 45 1.361 1.4311 1.2226 1.3625 1.4261 1.4906 1.5007 1.4918 1.4926 1.4911 1.4753 1.0856 1.4742 1.0863 1.0957 1.0958 1.0954 1.0954 1.0956 1.0958 1.3469 1.0893 1.5033 1.5026 1.0949 1.0948 1.0951 1.0949 1.095 1.094 1.5005 1.0968 1.0962 1.391 1.3912 1.3949 1.395 1.0865 1.395 1.0867 1.3948 1.0861 1.0861 1.0945 1.094 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A78 A79 A80 10 16 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 24 24 25 4 4 4 27 27 28 5 5 11 1 1 2 9 9 12 11 11 11 31 31 32 11 11 11 34 34 35 1 1 1 15 15 37 14 14 16 3 3 15 15 15 19 16 16 20 17 17 20 18 18 19 3 3 3 43 43 44 1 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 14 21 7 8 7 8 8 9 22 9 22 22 10 23 10 23 23 24 25 26 25 26 26 27 28 29 28 29 29 11 30 30 2 6 6 12 13 13 31 32 33 32 33 33 34 35 36 35 36 36 15 37 38 37 38 38 16 17 17 15 18 18 19 39 39 20 40 40 20 41 41 19 42 42 43 44 45 44 45 45 115.4016 117.0216 116.7766 120.3693 119.0908 117.3031 113.5035 119.7416 118.0569 117.8936 117.6209 113.3491 120.4198 116.7298 118.202 118.4741 113.3338 113.2102 110.2564 110.6999 106.7842 107.9127 107.7507 110.612 113.2144 110.3307 107.8529 107.7857 106.8221 127.7169 115.0049 117.2736 126.9636 111.4669 121.5696 121.1573 123.7891 115.0537 110.2362 110.2526 112.3669 108.5309 107.6518 107.6738 110.1636 110.1329 112.9003 108.4587 107.528 107.5093 109.0501 108.4892 110.138 110.6513 109.5902 108.9095 120.4667 118.9951 120.5382 121.0317 119.2364 119.732 119.7316 121.0953 119.173 120.0063 120.4136 119.58 120.0002 120.0144 119.9854 119.9917 120.0065 120.0019 110.2872 111.1443 108.1939 109.9722 108.6086 108.5631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 10 10 10 21 21 16 16 16 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 22 22 4 4 6 6 22 22 4 4 5 5 23 23 5 5 30 30 9 9 9 13 13 13 9 9 9 12 12 12 1 1 37 37 38 38 14 14 17 17 14 14 16 16 3 3 15 15 15 15 39 39 16 16 40 40 17 17 41 41 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 10 10 14 14 14 16 16 21 21 21 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 2 6 15 37 38 15 18 43 44 45 9 22 9 22 10 23 10 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 10 23 10 23 11 30 11 30 11 30 1 2 1 2 1 2 12 13 12 13 31 32 33 31 32 33 34 35 36 34 35 36 16 17 16 17 16 17 3 18 3 18 19 39 19 39 20 40 20 40 20 41 20 41 19 42 19 42 18 42 18 42 0.0022 179.9818 179.9937 59.404 -59.7121 90.0035 -90.0066 64.8371 -57.3989 -176.5035 -143.1619 2.1004 1.2721 146.5344 1.1584 145.251 -142.0484 2.0442 -27.0045 92.544 -148.3221 41.6479 161.1965 -79.6696 -173.8273 -54.2787 64.8551 -79.5315 41.6474 161.2994 -148.8213 -27.6424 92.0097 65.9794 -172.8417 -53.1896 139.1769 -4.1572 -2.3668 -145.7009 86.4143 -94.3892 156.508 -24.2955 -60.3757 118.8208 -124.3021 55.6788 -54.6531 125.3277 90.4803 -89.5388 179.9974 0.0093 0.8167 -179.1714 120.1556 -120.0384 0.0782 -59.8553 59.9507 -179.9327 120.3655 -120.0398 0.1401 -59.6233 59.9715 -179.8486 45.0185 -135.006 164.2726 -15.7519 -75.6121 104.3634 -0.0215 179.9886 -179.9966 0.0134 -179.9926 -0.0998 -0.0171 179.8757 -179.9919 -0.0438 -0.0018 179.9463 0.0091 179.9809 -179.8858 0.086 -0.0061 179.9872 -179.9546 0.0386 0.0024 -179.9909 -179.9694 0.0373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 270 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 45 45 45 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= 15225 NPrTT= 76758 LenC2= 13323 LenP2D= 41598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.28D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00151 0.00156 0.00382 0.00599 0.00679 0.00782 0.00885 0.00913 0.01347 0.01527 0.01657 0.01734 0.02138 0.02139 0.02158 0.02165 0.02174 0.02178 0.02185 0.02236 0.02307 0.02343 0.02532 0.02589 0.03135 0.03342 0.04134 0.04560 0.05113 0.05692 0.05856 0.05964 0.05982 0.06811 0.07013 0.07067 0.07208 0.07328 0.07595 0.09773 0.10148 0.10198 0.10665 0.11430 0.12463 0.14031 0.15106 0.15851 0.15892 0.15952 0.15963 0.15986 0.15991 0.16000 0.16003 0.16006 0.16028 0.16029 0.16056 0.16065 0.16096 0.16113 0.16185 0.16211 0.16258 0.16791 0.16857 0.18027 0.18937 0.22000 0.22341 0.22489 0.22846 0.23411 0.24161 0.24768 0.24926 0.25199 0.25483 0.26606 0.27494 0.28144 0.29867 0.30960 0.32149 0.32340 0.32640 0.33258 0.33421 0.34028 0.34051 0.34136 0.34144 0.34180 0.34191 0.34220 0.34233 0.34247 0.34267 0.34279 0.34307 0.34379 0.34390 0.34430 0.34562 0.34866 0.35101 0.35222 0.35229 0.35267 0.35275 0.35294 0.35635 0.35688 0.36447 0.37967 0.40605 0.41696 0.42815 0.43907 0.46248 0.46707 0.47167 0.49751 0.52147 0.54017 0.57073 0.91915 RFO step: Lambda=-1.44510579D-08. 1 2 0.00148587 0.00000080 0.00000057 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 A78 A79 A80 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 2.66067 2.83984 2.37385 2.64759 2.76719 2.91106 2.95279 2.88572 2.89002 2.96001 2.80770 2.06847 2.80859 2.06939 2.08074 2.09152 2.09264 2.09133 2.08539 2.09017 2.58338 2.07923 2.87267 2.86939 2.09525 2.09502 2.08631 2.09451 2.09463 2.08150 2.84645 2.08568 2.08566 2.69695 2.66780 2.67423 2.67356 2.07276 2.67297 2.06738 2.66667 2.06859 2.07083 2.09277 2.09256 2.07785 2.03339 2.06100 2.06004 2.08974 2.09758 2.01503 1.97664 2.15848 1.97370 2.09506 1.95437 2.02288 2.18732 1.99472 2.13424 2.02971 1.93533 1.95412 1.91371 1.93012 1.89618 1.88419 1.88375 1.92622 1.96916 1.92207 1.88155 1.88412 1.87798 2.21412 2.02360 2.04547 2.14474 1.96886 2.16924 2.10603 2.17675 2.00040 1.93849 1.93804 1.95351 1.85890 1.88534 1.88587 1.92687 1.93113 1.97809 1.85869 1.88017 1.88410 1.90290 1.85609 1.87379 1.93865 1.96929 1.91841 2.09883 2.11861 2.06567 2.00710 2.16759 2.10849 2.12019 2.07116 2.09184 2.08582 2.11036 2.08701 2.08228 2.09942 2.10148 2.10391 2.08251 2.09677 1.94163 1.94202 1.83205 1.91365 1.91711 1.91593 -0.08216 3.08672 -2.37705 1.81454 -0.23835 3.11035 -0.03002 1.09640 -1.04295 -3.11427 -2.46129 0.13417 0.06948 2.66494 0.04351 2.54029 -2.42616 0.07062 -0.58042 1.52553 -2.68242 0.65077 2.75672 -1.45124 3.13406 -1.04317 1.03206 -1.43496 0.67112 2.76972 -2.64426 -0.53818 1.56042 1.12305 -3.05406 -0.95546 2.28987 -0.17962 -0.17162 -2.64112 2.63299 -0.51010 -2.38487 0.75523 0.05137 -3.09172 -0.90127 2.26805 0.36564 -2.74822 2.86690 -0.24697 -3.13435 0.00925 0.00875 -3.13084 2.10874 -2.10934 -0.00012 -1.03466 1.03044 3.13966 2.12408 -2.10596 0.01316 -1.01562 1.03752 -3.12654 1.32474 -1.83034 -2.91868 0.20942 -0.75546 2.37264 -0.00949 3.13092 -3.13800 0.00242 -3.12746 0.01400 0.00089 -3.14083 3.13731 -0.00140 -0.00300 3.14148 -0.00356 3.13897 3.13816 -0.00250 0.00027 -3.14040 3.13901 -0.00165 0.00296 -3.13957 -3.13957 0.00109 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 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 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 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 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-0.00023 -0.00020 -0.00018 -0.00019 -0.00016 -0.00015 -0.00017 -0.00014 0.00028 0.00031 0.00031 0.00031 0.00034 0.00033 0.00024 0.00027 0.00026 -0.00013 -0.00007 -0.00006 0.00000 0.00005 -0.00005 0.00007 -0.00003 0.00005 -0.00005 0.00008 -0.00006 0.00008 -0.00006 0.00002 -0.00012 -0.00022 -0.00030 -0.00012 -0.00019 0.00030 0.00034 0.00028 0.00036 0.00040 0.00035 0.00138 0.00140 0.00135 0.00132 0.00133 0.00128 -0.00036 -0.00038 -0.00039 -0.00042 -0.00042 -0.00045 -0.00008 -0.00003 -0.00006 0.00000 0.00004 0.00001 0.00002 -0.00001 0.00004 0.00007 -0.00001 0.00002 -0.00001 0.00001 0.00002 0.00004 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 -0.00005 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00003 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00007 0.00003 -0.00004 0.00012 -0.00003 -0.00004 -0.00004 0.00005 0.00002 0.00006 -0.00005 0.00006 -0.00002 -0.00005 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00002 0.00002 0.00002 -0.00003 0.00002 -0.00002 -0.00002 0.00004 -0.00006 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00004 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00007 -0.00005 -0.00001 0.00001 -0.00001 0.00010 -0.00004 -0.00001 -0.00006 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00004 -0.00011 0.00108 0.00112 0.00112 -0.00007 -0.00009 0.00016 0.00016 0.00017 0.00018 0.00007 0.00007 -0.00004 -0.00008 0.00000 -0.00013 -0.00005 -0.00040 -0.00043 -0.00041 -0.00035 -0.00038 -0.00036 -0.00029 -0.00032 -0.00031 0.00067 0.00072 0.00069 0.00069 0.00075 0.00072 0.00059 0.00064 0.00061 -0.00004 0.00003 -0.00006 0.00000 0.00073 0.00077 0.00074 0.00078 0.00081 0.00085 0.00014 -0.00001 0.00013 -0.00002 0.00007 -0.00008 0.00006 -0.00007 0.00001 -0.00011 0.00052 0.00055 0.00052 0.00063 0.00066 0.00063 0.00212 0.00214 0.00215 0.00201 0.00203 0.00203 -0.00041 -0.00043 -0.00043 -0.00045 -0.00045 -0.00048 -0.00006 -0.00004 -0.00004 -0.00002 0.00004 0.00001 0.00002 -0.00001 0.00003 0.00006 0.00001 0.00003 0.00000 0.00001 0.00002 0.00004 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 2.66068 2.83979 2.37385 2.64758 2.76718 2.91103 2.95280 2.88570 2.89005 2.95999 2.80771 2.06846 2.80860 2.06937 2.08073 2.09152 2.09263 2.09132 2.08538 2.09018 2.58338 2.07922 2.87266 2.86939 2.09524 2.09502 2.08631 2.09450 2.09464 2.08150 2.84647 2.08567 2.08567 2.69694 2.66781 2.67425 2.67356 2.07276 2.67297 2.06738 2.66667 2.06859 2.07083 2.09277 2.09255 2.07785 2.03342 2.06107 2.06006 2.08970 2.09770 2.01500 1.97660 2.15843 1.97375 2.09508 1.95443 2.02282 2.18739 1.99471 2.13419 2.02972 1.93533 1.95414 1.91370 1.93012 1.89616 1.88419 1.88377 1.92624 1.96918 1.92204 1.88157 1.88410 1.87796 2.21415 2.02354 2.04549 2.14472 1.96887 2.16925 2.10602 2.17672 2.00045 1.93851 1.93804 1.95349 1.85891 1.88534 1.88585 1.92686 1.93120 1.97804 1.85868 1.88019 1.88409 1.90300 1.85604 1.87378 1.93860 1.96928 1.91842 2.09884 2.11859 2.06568 2.00709 2.16762 2.10848 2.12019 2.07117 2.09183 2.08583 2.11036 2.08699 2.08228 2.09942 2.10149 2.10391 2.08251 2.09676 1.94163 1.94204 1.83206 1.91364 1.91710 1.91591 -0.08212 3.08661 -2.37597 1.81565 -0.23723 3.11028 -0.03011 1.09657 -1.04279 -3.11410 -2.46111 0.13424 0.06955 2.66490 0.04343 2.54029 -2.42629 0.07057 -0.58082 1.52511 -2.68283 0.65042 2.75634 -1.45160 3.13377 -1.04349 1.03175 -1.43429 0.67184 2.77041 -2.64356 -0.53743 1.56114 1.12363 -3.05342 -0.95485 2.28983 -0.17960 -0.17168 -2.64111 2.63372 -0.50933 -2.38413 0.75601 0.05218 -3.09087 -0.90113 2.26805 0.36577 -2.74824 2.86697 -0.24704 -3.13429 0.00918 0.00877 -3.13095 2.10926 -2.10879 0.00040 -1.03403 1.03111 3.14029 2.12620 -2.10382 0.01530 -1.01362 1.03955 -3.12451 1.32434 -1.83077 -2.91911 0.20897 -0.75592 2.37216 -0.00956 3.13088 -3.13804 0.00240 -3.12742 0.01402 0.00091 -3.14084 3.13734 -0.00134 -0.00299 3.14151 -0.00357 3.13898 3.13818 -0.00246 0.00027 -3.14039 3.13899 -0.00167 0.00296 -3.13958 -3.13959 0.00106 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.006938 0.001486 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.995899e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 21 21 21 10 14 10 16 21 5 6 7 8 6 9 22 10 23 24 25 26 27 28 29 11 30 12 13 31 32 33 34 35 36 15 37 38 16 17 18 19 39 20 40 20 41 42 43 44 45 1.408 1.5028 1.2562 1.401 1.4643 1.5405 1.5625 1.5271 1.5293 1.5664 1.4858 1.0946 1.4862 1.0951 1.1011 1.1068 1.1074 1.1067 1.1035 1.1061 1.3671 1.1003 1.5202 1.5184 1.1088 1.1086 1.104 1.1084 1.1084 1.1015 1.5063 1.1037 1.1037 1.4272 1.4117 1.4151 1.4148 1.0969 1.4145 1.094 1.4111 1.0946 1.0958 1.1074 1.1073 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A78 A79 A80 10 16 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 24 24 25 4 4 4 27 27 28 5 5 11 1 1 2 9 9 12 11 11 11 31 31 32 11 11 11 34 34 35 1 1 1 15 15 37 14 14 16 3 3 15 15 15 19 16 16 20 17 17 20 18 18 19 3 3 3 43 43 44 1 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 14 21 7 8 7 8 8 9 22 9 22 22 10 23 10 23 23 24 25 26 25 26 26 27 28 29 28 29 29 11 30 30 2 6 6 12 13 13 31 32 33 32 33 33 34 35 36 35 36 36 15 37 38 37 38 38 16 17 17 15 18 18 19 39 39 20 40 40 20 41 41 19 42 42 43 44 45 44 45 45 116.5048 118.0866 118.0314 119.7335 120.1825 115.4525 113.2533 123.6716 113.0844 120.0382 111.9772 115.9024 125.3244 114.2892 122.2831 116.294 110.8861 111.9631 109.6472 110.588 108.6433 107.956 107.9309 110.364 112.8244 110.1265 107.8047 107.9521 107.6005 126.8596 115.9435 117.1969 122.8844 112.8075 124.2882 120.6665 124.7186 114.6148 111.0673 111.0415 111.9277 106.5069 108.0223 108.0524 110.4018 110.6459 113.3362 106.4949 107.726 107.9513 109.0284 106.3459 107.3605 111.0767 112.8318 109.9166 120.2541 121.3871 118.3544 114.9985 124.1937 120.8077 121.4778 118.6685 119.8537 119.5086 120.9145 119.5767 119.3058 120.2881 120.4061 120.5451 119.319 120.1358 111.2473 111.2696 104.9686 109.6441 109.8421 109.7746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 10 10 10 21 21 16 16 16 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 22 22 4 4 6 6 22 22 4 4 5 5 23 23 5 5 30 30 9 9 9 13 13 13 9 9 9 12 12 12 1 1 37 37 38 38 14 14 17 17 14 14 16 16 3 3 15 15 15 15 39 39 16 16 40 40 17 17 41 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 10 10 14 14 14 16 16 21 21 21 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19079999999985 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2.180182 6.209994 6.668919 8.786588 5.707834 7.036050 7.066185 9.474554 9.969227 9.449181 9.798427 10.863445 10.874675 11.243392 8.500710 8.465840 7.091923 4.748232 5.502535 2.512881 4.343756 0.000000 6.109554 7.782980 4.653440 7.798057 8.139512 8.069647 6.488029 9.025564 9.523830 7.261398 10.043636 11.548108 9.408555 5.444784 3.938614 3.434475 3.435307 2.172466 2.178275 1.095834 4.954257 7.375506 9.084889 5.622765 6.674091 6.438742 9.251471 9.947544 9.005483 10.312823 11.854070 12.052653 12.065748 9.954552 9.692659 8.323565 5.936382 5.951119 4.344144 2.491071 2.515336 0.000000 4.777550 5.328985 2.132151 5.100270 6.208179 5.529803 3.899773 5.803708 7.637750 5.031700 8.703926 10.101315 8.822711 4.789843 4.122290 2.793685 5.145228 2.887178 5.210543 4.243727 1.107444 6.086145 6.238883 3.740812 4.399527 3.073937 6.246704 6.721924 5.294759 7.974416 10.610737 10.789410 10.187321 9.567428 9.348433 7.929528 5.868178 4.692589 6.148082 2.375834 6.240728 4.761631 0.000000 5.245445 5.454465 2.132342 6.339124 7.276089 6.377249 5.324679 7.154838 8.733692 5.507053 9.774973 11.201466 9.814169 4.757303 4.091145 2.772487 5.106504 2.867690 5.171294 4.213218 1.107333 7.095358 7.011567 4.970771 5.994946 4.569011 7.756138 7.947512 6.637206 9.097932 11.809599 11.767589 11.315956 10.417016 10.446718 8.869634 5.761549 4.386004 6.107231 2.374521 6.198352 4.734548 1.810285 0.000000 4.664960 4.387602 2.045734 5.131031 6.234492 5.154300 4.380702 5.729969 7.608797 4.498425 8.782148 10.115102 9.075469 4.604971 4.429710 3.328575 5.710533 3.958839 6.112155 5.366307 1.099549 6.306531 5.618846 4.328663 5.173141 3.475689 6.435901 6.438279 5.097367 7.802313 10.781444 10.715874 10.087301 9.713320 9.769895 8.252106 5.683971 4.112670 6.592366 3.671867 7.199161 6.049803 1.806123 1.805284 0.000000 0.4774978 0.1585789 0.1420028 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= 249 250 250 250 250 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15225 NPrTT= 76758 LenC2= 13226 LenP2D= 41046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.97D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 252 252 252 252 252 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -924.200454986880 -924.274986535011 -0.074531548132 -924.521827161750 -0.246840626739 -923.302641867011 1.219185294739 -924.541346747670 -1.238704880659 -924.672097997620 -0.130751249950 -924.674188798977 -0.002090801357 -924.674702560889 -0.000513761912 -924.674807220096 -0.000104659207 -924.674817258841 -0.000010038745 -924.674856486284 -0.000039227443 -924.674856760742 -0.000000274457 -924.674856992909 -0.000000232168 -924.674857196905 -0.000000203996 -924.674857261112 -0.000000064207 -924.674857263099 -0.000000001987 -924.674857263221 -0.000000000122 -924.674857263250 -0.000000000029 -924.674857263 18 9.217251481359e+02 -5.553096601145e+03 2.007963138237e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072970. IVT= 221944 IEndB= 221944 NGot= 2818572288 MDV= 2260186179 LenX= 2260186179 LenY= 2260119174 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.01426810e-01 -6.84724465e-01 5.67339091e-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 44 45 8 8 8 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 1 1 1 1 1 1 1 0.005752882 -0.012014537 -0.007314072 -0.020909115 0.050689053 0.015453087 0.033473697 -0.015359587 -0.005019438 0.011542087 0.019646020 0.011038624 0.002475302 -0.040967427 -0.005631275 -0.016212316 0.002986217 -0.011676834 0.001208633 0.009071693 0.013639620 0.011944352 0.002050614 -0.006075422 -0.004512752 -0.003568915 -0.010628779 0.030739914 -0.021735581 -0.013946729 0.002700817 -0.003614401 0.002148991 -0.001847107 0.001379370 -0.002243902 -0.002860566 0.004054429 0.001628132 -0.023265660 0.004952595 0.003176846 0.012945098 0.021817514 -0.005464392 -0.018842546 -0.007467347 -0.000922212 -0.008335691 0.001696708 -0.004819828 -0.004181466 -0.012360724 0.001944368 -0.013059722 0.003485564 -0.005130037 -0.006800331 -0.007757521 -0.001222218 0.002467380 0.000287429 0.012367022 -0.005999452 0.001912639 0.006771792 0.001219775 -0.001934393 -0.006913345 -0.005722143 -0.000138489 0.001614360 0.006184905 -0.002432277 0.004537665 -0.000921951 0.006873580 0.001189150 0.006245755 -0.003477610 0.002898070 -0.000042616 -0.003964245 -0.004176992 0.001839385 0.007140074 0.000662453 -0.001394591 -0.000947641 -0.008278154 0.008707962 -0.003078185 0.000109437 0.000496556 -0.008902857 0.001903160 -0.002536723 0.001469907 -0.005109388 0.000508106 -0.008048907 0.003913799 0.008456609 -0.002104656 0.002043108 -0.002700017 0.005064397 0.002612058 -0.003321453 0.006482856 0.000155197 0.003545762 0.007133541 0.006187448 0.001362489 0.006392372 -0.002424438 0.004021370 -0.004695017 0.002592531 -0.005663039 0.001276352 -0.002877258 -0.004264997 -0.004903550 -0.000641105 -0.006679156 -0.003570607 0.007429416 -0.003257603 0.009012875 0.005144454 0.005492177 -0.001831328 -0.000644972 0.050689053 0.010114985 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -924.721554229213 -924.721653274876 -0.000099045663 -924.721652210727 0.000001064149 -924.721839692767 -0.000187482040 -924.721839901334 -0.000000208567 -924.721839966973 -0.000000065638 -924.721840146024 -0.000000179051 -924.721840153146 -0.000000007122 -924.721840154232 -0.000000001085 -924.721840154324 -0.000000000093 -924.721840154357 -0.000000000033 -924.721840154 11 9.200287247672e+02 -5.485811925423e+03 1.975421240440e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072970. IVT= 221944 IEndB= 221944 NGot= 2818572288 MDV= 2260186179 LenX= 2260186179 LenY= 2260119174 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 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 -18.796976 -18.788140 -18.740384 -10.011980 -9.969129 -9.954202 -9.945766 -9.924276 -9.916186 -9.913398 -9.910908 -9.910813 -9.910176 -9.906654 -9.904793 -9.903516 -9.888564 -9.886591 -9.883828 -9.883741 -9.876876 -0.985100 -0.973273 -0.909132 -0.796206 -0.781066 -0.724305 -0.709307 -0.684852 -0.663734 -0.647424 -0.632415 -0.618935 -0.616622 -0.613356 -0.568958 -0.547945 -0.531830 -0.501040 -0.486789 -0.478662 -0.463678 -0.440241 -0.436104 -0.427183 -0.417084 -0.414454 -0.405586 -0.399784 -0.391330 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AuxInfo=1/0/N:12,13,7,8,21,19,20,17,18,9,14,11,15,5,16,6,10,4,2,3,1/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,17.3,19.1/rA:45OO1OCCCCCC3C3C3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s3s15;s15;s16;s17;s18s19;s3;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2154 CBGUSER 000158152 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H24O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 264.19079999999985 0 1 AuxInfo=1/0/N:12,13,7,8,21,19,20,17,18,9,14,11,15,5,16,6,10,4,2,3,1/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,17.3,19.1/rA:45OO1OCCCCCC3C3C3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s3s15;s15;s16;s17;s18s19;s3;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10458.inp" -scrdir="/scratch/" chk=000158152-Freq.chk nprocshared=12 mem=21GB #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 000158152 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 16 16 16 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 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000176 0.000046 0.080194 0.025775 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.658736e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1665.6400998097 258 600 258 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19079999999985 AuxInfo=1/0/N:12,13,7,8,21,19,20,17,18,9,14,11,15,5,16,6,10,4,2,3,1/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,17.3,19.1/rA:45OO1OCCCCCC3C3C3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s3s15;s15;s16;s17;s18s19;s3;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.341148 0.000000 3.113308 3.654037 0.000000 3.142152 3.741069 4.606101 0.000000 2.908077 3.814938 5.310963 1.540466 0.000000 2.411140 2.427033 4.461452 1.562548 1.566370 0.000000 3.111454 4.230359 3.751133 1.527058 2.629823 2.678192 0.000000 4.606207 4.717784 5.690267 1.529332 2.654952 2.614265 2.552402 0.000000 4.241524 4.852317 6.777903 2.668051 1.485770 2.644046 3.928753 3.125331 0.000000 1.407968 1.256189 3.495819 2.708509 2.673801 1.486240 3.191920 3.922539 3.872531 0.000000 4.984743 5.839877 7.754940 3.908257 2.552090 3.839196 4.980138 4.417341 1.367064 4.856534 0.000000 6.439781 7.042954 9.201544 5.137936 3.928695 5.071994 6.315111 5.306461 2.509900 6.172728 1.520151 0.000000 4.871273 6.196572 7.752205 4.576008 3.123705 4.477783 5.302567 5.423318 2.557138 5.148754 1.518417 2.557200 0.000000 1.502778 2.777565 2.778357 4.569076 4.403431 3.796390 4.296328 5.998161 5.695387 2.475726 6.336249 7.779630 6.037131 0.000000 2.450151 4.053516 2.385309 5.093529 5.132616 4.740890 4.361889 6.525591 6.520436 3.616764 7.132329 8.635241 6.690118 1.506276 0.000000 3.171381 4.413877 1.401045 5.132775 5.577291 5.048817 4.127386 6.398441 7.048078 4.049933 7.834764 9.338125 7.562333 2.543984 1.427164 0.000000 3.436648 5.285323 3.680417 6.055493 5.883010 5.785416 5.270974 7.536872 7.173241 4.761251 7.560610 9.055034 6.845612 2.544973 1.411741 2.437940 0.000000 4.450247 5.816999 2.488785 6.111813 6.627816 6.268834 4.879176 7.306572 8.091286 5.397997 8.822101 10.334426 8.449550 3.847862 2.471473 1.415142 2.822541 0.000000 4.647000 6.508549 4.227054 6.913080 6.892062 6.882344 5.888009 8.331014 8.204496 5.955824 8.581314 10.080896 7.813901 3.850476 2.465865 2.828722 1.414785 2.453748 0.000000 5.049758 6.722503 3.757245 6.929135 7.213921 7.081961 5.707942 8.219334 8.613151 6.212332 9.156542 10.671480 8.556558 4.348982 2.842790 2.444432 2.438718 1.414477 1.411138 0.000000 4.451318 4.694178 1.464333 5.253687 6.252403 5.364713 4.263754 6.048216 7.697203 4.623559 8.774620 10.180428 8.893732 4.240152 3.733331 2.457438 4.893854 2.888547 5.136840 4.302126 0.000000 2.468978 4.013864 5.066798 2.212106 1.094588 2.221468 2.713335 3.549154 2.196931 2.787046 2.786621 4.295753 2.778281 3.873173 4.458718 5.062018 5.019607 6.042439 6.010429 6.456009 6.139996 0.000000 3.339999 2.596806 5.211459 2.246872 2.274283 1.095072 3.555866 2.698813 2.818952 2.137420 4.052431 5.036737 4.952877 4.599719 5.672920 5.951787 6.766340 7.211176 7.903378 8.088822 6.008083 3.130468 0.000000 2.373924 3.998690 3.201768 2.191348 2.767680 2.845178 1.101080 3.514506 4.194954 2.910754 5.079824 6.528847 5.108162 3.421808 3.353047 3.282078 4.184056 4.071564 4.836882 4.779609 3.997156 2.438881 3.882954 0.000000 4.035181 5.317520 4.606054 2.166428 3.112558 3.567734 1.106784 2.801930 4.181026 4.235559 5.095743 6.352858 5.376654 5.203473 5.090670 4.816204 5.810686 5.326196 6.249638 6.022038 4.973458 3.135174 4.392385 1.793460 0.000000 3.555549 4.249447 3.295050 2.178869 3.524560 3.141029 1.107376 2.811747 4.809416 3.458282 5.959345 7.249012 6.364275 4.524874 4.509865 3.955537 5.572189 4.660190 6.104192 5.700312 3.480567 3.713720 3.861566 1.786183 1.790508 0.000000 5.305848 5.726568 6.362370 2.177502 3.108698 3.511017 2.849798 1.106683 3.364999 4.825484 4.475865 5.258244 5.450309 6.720236 7.095399 6.940572 7.984877 7.701230 8.663585 8.526250 6.654902 3.878686 3.699387 3.852638 2.649784 3.226284 0.000000 5.033868 4.807381 6.418350 2.205898 2.845877 2.733501 3.521534 1.103541 2.871433 4.148352 4.159418 4.819881 5.383241 6.445444 7.172525 7.172394 8.198365 8.184735 9.105757 9.091139 6.851362 3.897665 2.405414 4.373676 3.837071 3.807613 1.785893 0.000000 4.952625 4.785113 5.431977 2.174018 3.550535 3.114902 2.771104 1.106072 4.177765 4.183837 5.496743 6.383412 6.469270 6.205543 6.659104 6.317453 7.780888 7.182897 8.509347 8.233690 5.547272 4.372479 3.121403 3.790855 3.103068 2.573975 1.789613 1.783077 0.000000 4.934624 5.109351 7.239554 2.892715 2.201930 2.903979 4.324125 2.812983 1.100281 4.289530 2.110552 2.665675 3.526612 6.396530 7.279268 7.686901 8.054555 8.760185 9.089615 9.402295 8.031418 3.142256 2.697716 4.803750 4.576703 5.046444 3.087930 2.212305 3.824110 0.000000 7.144981 7.961292 9.839997 5.720347 4.583697 5.883965 6.754502 5.834342 3.247027 7.008046 2.179894 1.108757 2.832900 8.489492 9.212639 9.891810 9.529350 10.784931 10.454785 11.041424 10.784776 4.838224 5.947038 6.979762 6.617320 7.732048 5.584188 5.451947 6.928444 3.447597 0.000000 6.798655 7.305598 9.712721 5.913525 4.586760 5.598438 7.110636 6.191371 3.246844 6.538664 2.179476 1.108634 2.830620 8.030483 8.984605 9.811905 9.347570 10.860111 10.442666 11.143675 10.781017 4.862050 5.505911 7.218302 7.244360 8.041889 6.254825 5.645640 7.244063 3.443247 1.776773 0.000000 6.778052 7.077834 9.383383 5.103971 4.118611 5.063507 6.413351 4.976386 2.634066 6.296991 2.187055 1.104029 3.515776 8.171075 9.081827 9.675403 9.642162 10.712632 10.685511 11.176411 10.264069 4.728353 4.825087 6.786374 6.474283 7.244502 4.946317 4.314689 5.999504 2.313779 1.790437 1.790679 0.000000 5.288218 6.471312 8.311133 5.417837 3.896596 5.051248 6.200766 6.295427 3.281656 5.553626 2.169661 2.813702 1.108366 6.302309 7.074047 8.086664 7.155449 9.027860 8.201738 9.072436 9.539879 3.545190 5.429315 5.922707 6.377917 7.230892 6.421445 6.148459 7.323591 4.163458 3.176878 2.634100 3.826711 0.000000 5.710273 7.191123 8.441997 5.195631 3.882670 5.355602 5.774775 5.938115 3.278998 6.086134 2.172803 2.827054 1.108431 6.860238 7.342280 8.164356 7.371277 8.917496 8.196596 8.926072 9.527056 3.497724 5.868968 5.612894 5.642128 6.870726 5.764851 5.967607 7.004093 4.167601 2.651266 3.191608 3.838459 1.776157 0.000000 3.976725 5.582508 6.811560 4.121746 2.728030 4.019899 4.619203 5.216989 2.735692 4.477841 2.200889 3.524953 1.101485 5.080279 5.635686 6.529086 5.754727 7.388806 6.713489 7.464138 7.989482 2.042290 4.697574 4.251908 4.761248 5.680021 5.319712 5.359163 6.184258 3.824249 3.852539 3.843712 4.370850 1.784700 1.787312 0.000000 2.100014 3.298411 3.855426 5.229288 4.752923 4.315658 5.116119 6.686924 5.876329 3.052109 6.311710 7.705065 5.840963 1.103693 2.163957 3.454396 2.654496 4.627303 4.062842 4.859556 5.315318 4.124275 5.057037 4.214171 5.966530 5.484133 7.389642 7.030030 7.015871 6.653685 8.421272 7.814821 8.193863 5.923283 6.686126 4.910546 0.000000 2.113349 2.273954 2.577938 4.871820 4.892510 3.948090 4.693502 6.163089 6.166967 2.484243 6.938897 8.326244 6.819230 1.103683 2.185666 2.787526 3.372962 4.156692 4.573521 4.876677 3.936104 4.573590 4.564179 3.983709 5.702223 4.703739 7.003915 6.546045 6.218216 6.722624 9.117287 8.561672 8.603090 7.059651 7.707744 5.934688 1.807255 0.000000 3.601364 5.467316 4.547434 6.375544 5.935870 5.954002 5.795312 7.897176 7.088390 4.940548 7.305405 8.750967 6.448191 2.741637 2.163758 3.429742 1.096858 3.919392 2.179373 3.433785 5.855840 5.005524 6.899342 4.704575 6.333946 6.239575 8.349841 8.457166 8.261440 8.030613 9.226246 8.928846 9.419158 6.608713 6.985740 5.387852 2.396350 3.654617 0.000000 5.221988 6.367243 2.773338 6.482524 7.206881 6.780338 5.161055 7.516081 8.678721 6.003850 9.499999 10.993140 9.234729 4.730981 3.466768 2.188669 3.916501 1.094012 3.439841 2.173756 2.577459 6.728340 7.671661 4.535423 5.535154 4.741056 7.874408 8.447330 7.249954 9.261997 11.429053 11.585681 11.298836 9.880654 9.677134 8.202391 5.596719 4.891826 5.013359 0.000000 5.508086 7.448854 5.321346 7.770672 7.624301 7.753293 6.767182 9.204333 8.855550 6.865000 9.091713 10.558423 8.175013 4.726015 3.454122 3.923365 2.182209 3.446658 1.094649 2.180181 6.209993 6.668919 8.786588 5.707834 7.036050 7.066185 9.474554 9.969227 9.449181 9.798428 10.863446 10.874676 11.243392 8.500710 8.465841 7.091923 4.748233 5.502535 2.512881 4.343756 0.000000 6.109554 7.782981 4.653441 7.798058 8.139512 8.069647 6.488029 9.025564 9.523830 7.261398 10.043636 11.548108 9.408555 5.444785 3.938615 3.434475 3.435307 2.172467 2.178276 1.095835 4.954257 7.375507 9.084889 5.622766 6.674091 6.438742 9.251471 9.947544 9.005483 10.312823 11.854071 12.052653 12.065749 9.954552 9.692660 8.323565 5.936383 5.951120 4.344144 2.491071 2.515335 0.000000 4.777550 5.328984 2.132151 5.100269 6.208178 5.529802 3.899773 5.803708 7.637750 5.031700 8.703926 10.101315 8.822710 4.789842 4.122289 2.793684 5.145228 2.887178 5.210543 4.243727 1.107445 6.086144 6.238883 3.740811 4.399527 3.073936 6.246703 6.721924 5.294759 7.974416 10.610736 10.789410 10.187320 9.567427 9.348433 7.929527 5.868178 4.692588 6.148081 2.375834 6.240727 4.761632 0.000000 5.245446 5.454465 2.132342 6.339123 7.276089 6.377249 5.324679 7.154838 8.733692 5.507053 9.774973 11.201466 9.814169 4.757303 4.091145 2.772488 5.106504 2.867691 5.171294 4.213219 1.107333 7.095357 7.011567 4.970771 5.994946 4.569010 7.756138 7.947512 6.637206 9.097931 11.809599 11.767589 11.315956 10.417015 10.446718 8.869633 5.761550 4.386004 6.107232 2.374521 6.198352 4.734549 1.810285 0.000000 4.664960 4.387602 2.045734 5.131030 6.234492 5.154300 4.380702 5.729969 7.608798 4.498426 8.782148 10.115103 9.075470 4.604971 4.429710 3.328575 5.710534 3.958839 6.112155 5.366307 1.099549 6.306531 5.618846 4.328664 5.173141 3.475689 6.435901 6.438279 5.097367 7.802313 10.781444 10.715874 10.087301 9.713320 9.769895 8.252106 5.683971 4.112669 6.592366 3.671867 7.199161 6.049804 1.806124 1.805284 0.000000 C18H24O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19079999999985 AuxInfo=1/0/N:12,13,7,8,21,19,20,17,18,9,14,11,15,5,16,6,10,4,2,3,1/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,17.3,19.1/rA:45OO1OCCCCCC3C3C3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s3s15;s15;s16;s17;s18s19;s3;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4774977 0.1585789 0.1420028 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= 15225 NPrTT= 76758 LenC2= 13226 LenP2D= 41046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.97D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 252 252 252 252 252 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -924.289752441082 -924.321695297976 -0.031942856894 -924.540284263649 -0.218588965673 -923.633984517323 0.906299746326 -924.641493312467 -1.007508795143 -924.717054080175 -0.075560767708 -924.721387786393 -0.004333706218 -924.721628743525 -0.000240957132 -924.721699860775 -0.000071117250 -924.721704201083 -0.000004340308 -924.721830008857 -0.000125807774 -924.721830330293 -0.000000321436 -924.721830303799 0.000000026494 -924.721830598480 -0.000000294681 -924.721830639970 -0.000000041491 -924.721830641436 -0.000000001465 -924.721830641518 -0.000000000083 -924.721830641585 -0.000000000066 -924.721830642 18 9.200287431847e+02 -5.485812006382e+03 1.975421332746e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567074434. IVT= 223408 IEndB= 223408 NGot= 2818572288 MDV= 2260184715 LenX= 2260184715 LenY= 2260117710 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 2818571576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566864198. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 3.93D+02 8.50D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 1.11D+02 1.99D+00. 135 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 4.02D-01 4.79D-02. 135 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 1.07D-04 6.63D-04. 73 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 1.26D-08 1.24D-05. 3 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 1.41D-12 7.82D-08. 3 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 7.71D-16 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 619 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.225 5.324 226.840 17.298 -2.862 164.588 348.885 19.720 431.285 43.993 -27.035 310.934 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3747.900S Sat Sep 2 04:38:14 2017 -18.79699 -18.78814 -18.74039 -10.01199 -9.96912 -9.95421 -9.94576 -9.92427 -9.91618 -9.91340 -9.91090 -9.91080 -9.91017 -9.90665 -9.90479 -9.90351 -9.88855 -9.88659 -9.88383 -9.88374 -9.87688 -0.98510 -0.97328 -0.90913 -0.79620 -0.78106 -0.72430 -0.70931 -0.68485 -0.66373 -0.64742 -0.63241 -0.61894 -0.61662 -0.61336 -0.56896 -0.54794 -0.53183 -0.50104 -0.48679 -0.47866 -0.46368 -0.44024 -0.43610 -0.42718 -0.41709 -0.41445 -0.40559 -0.39978 -0.39133 -0.38760 -0.37800 -0.37633 -0.37425 -0.36671 -0.36367 -0.34843 -0.34001 -0.33855 -0.33636 -0.33359 -0.33069 -0.32681 -0.31952 -0.31523 -0.31396 -0.30450 -0.28949 -0.28228 -0.28115 -0.27774 -0.27388 -0.24237 -0.23577 -0.23066 -0.21329 -0.19658 -0.18354 -0.04866 -0.03632 -0.03093 -0.00005 0.03749 0.06261 0.07367 0.08704 0.09463 0.09533 0.10053 0.10775 0.11114 0.11462 0.11922 0.12114 0.12765 0.13086 0.13141 0.13938 0.14452 0.14779 0.15065 0.15525 0.16064 0.16586 0.16701 0.16908 0.17432 0.18030 0.18640 0.19204 0.19635 0.19788 0.20072 0.20584 0.21064 0.21255 0.21597 0.22685 0.23100 0.23427 0.24090 0.24630 0.25043 0.25517 0.25716 0.26246 0.27306 0.27994 0.28636 0.28796 0.29266 0.29666 0.29812 0.30791 0.31798 0.32838 0.33255 0.33989 0.34240 0.35076 0.35948 0.36085 0.36560 0.36911 0.37230 0.37991 0.38154 0.38450 0.38614 0.39624 0.40607 0.40881 0.42519 0.42982 0.43335 0.43604 0.43921 0.44165 0.45122 0.45984 0.46749 0.47313 0.47702 0.50288 0.50916 0.51201 0.51665 0.52122 0.53470 0.54916 0.55651 0.56570 0.57701 0.60656 0.61835 0.62156 0.63228 0.64225 0.65358 0.66391 0.68157 0.70071 0.70748 0.74542 0.76480 0.78108 0.78752 0.79604 0.83129 0.85909 0.86541 0.86902 0.87589 0.87867 0.90747 0.92080 0.93858 0.94099 0.94851 0.95318 0.98624 0.99503 1.00117 1.02277 1.02941 1.04493 1.05063 1.06264 1.06653 1.07384 1.09413 1.10008 1.11000 1.12184 1.13253 1.14030 1.14968 1.15667 1.16838 1.18559 1.19211 1.20586 1.21660 1.24102 1.24770 1.26914 1.29190 1.32570 1.33070 1.36710 1.38237 1.42564 1.44727 1.47767 1.70261 1.80527 1.83001 22.30127 22.35926 22.45285 22.51165 22.52604 22.54172 22.57688 22.60873 22.61950 22.64347 22.65548 22.66214 22.66694 22.68002 22.68300 22.68957 22.77564 22.77991 41.52622 41.56246 41.58748 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O 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 H H H H H H H -0.297326 -0.264017 -0.273069 0.316923 -0.267516 -0.374090 -0.737725 -0.737266 -0.266635 0.271915 0.361206 -0.792358 -0.795720 -0.424555 0.397005 0.178681 -0.387394 -0.354874 -0.253030 -0.230544 -0.540208 0.259737 0.256164 0.265041 0.206207 0.200384 0.219513 0.213994 0.219520 0.194922 0.215479 0.217248 0.227384 0.220050 0.218184 0.235614 0.213779 0.259904 0.236881 0.240684 0.229107 0.226138 0.218884 0.223723 0.252056 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 O O O C C C C C C C C C C C C C C C C C C -0.297326 -0.264017 -0.273069 0.316923 -0.007780 -0.117925 -0.066093 -0.084240 -0.071712 0.271915 0.361206 -0.132247 -0.121872 0.049128 0.397005 0.178681 -0.150513 -0.114190 -0.023922 -0.004406 0.154454 0.00000 -4.61521687e-01 1.05942862e-01 -1.29656079e+00 2.41225168e+02 5.32429541e+00 2.26839794e+02 1.72980844e+01 -2.86193878e+00 1.64588209e+02 -10.1600 -5.0034 -3.4226 -0.0006 -0.0006 0.0002 7.9890 19.6407 28.5233 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.3037 19.5482 28.4327 34.0885 45.2892 70.7790 96.1513 99.2287 113.1802 116.2469 130.9864 162.4072 169.7503 176.5589 188.8500 211.0147 221.5983 236.1181 241.1172 266.8714 277.5139 307.9333 312.0607 320.7191 353.4022 364.6777 411.8681 431.8908 450.7395 470.3144 482.9475 500.6533 518.2549 521.5529 554.2930 595.3633 610.9784 678.5359 720.3279 729.6673 741.2445 756.9045 786.7774 817.7837 837.3313 839.9273 860.3686 863.0746 902.4338 927.7813 940.2200 949.8444 954.1127 974.3650 976.3921 982.0926 988.0384 992.3066 1003.5153 1040.3211 1046.0515 1048.2600 1074.0067 1081.4424 1112.3421 1116.6671 1122.7451 1151.7752 1153.4323 1174.0054 1180.5227 1203.1319 1214.2398 1222.4169 1239.6872 1243.8900 1283.4150 1288.0352 1320.9656 1347.8790 1358.5137 1382.9346 1388.5138 1391.3469 1396.7667 1400.3808 1409.7478 1429.9113 1446.3365 1454.5588 1460.2226 1466.2057 1467.3594 1469.1378 1470.4339 1472.0127 1474.6209 1475.4040 1481.9245 1486.4914 1490.7076 1596.1335 1610.1367 1621.2811 1686.1428 2955.3999 2960.4753 2963.7306 2971.4328 2976.1042 3021.1809 3025.7991 3030.4232 3048.8463 3051.6819 3062.7359 3076.5120 3080.2453 3088.5230 3089.9401 3097.2702 3107.1765 3124.5051 3128.6724 3135.2776 3135.9761 3143.5334 3158.2858 3170.8957 3.9617 3.0264 3.8728 5.0889 4.8589 3.9164 2.8534 3.5766 1.2110 2.7570 2.4315 1.3182 1.6234 1.4851 2.3499 1.9941 2.1584 1.9486 3.1713 1.9675 3.2303 3.1642 3.1334 2.7627 3.0958 2.4876 2.4703 3.1673 2.8073 3.8920 3.4385 2.8519 3.7821 3.9776 4.4765 5.5908 4.2502 4.7028 4.8944 3.9122 4.1612 1.4000 4.3876 3.8250 2.4851 3.2504 1.8929 1.6330 3.6899 2.4824 1.7529 1.3914 1.3681 1.4083 1.4041 1.8406 8.2986 1.2577 1.4595 1.5943 2.0620 1.6359 1.4267 1.5779 1.2632 1.8226 1.8721 2.0966 1.8427 1.1105 2.1534 1.8411 1.7087 1.9774 2.8893 2.3225 1.4988 1.3877 1.6606 1.4325 1.6841 1.2411 1.2882 6.9506 1.3015 1.2598 1.9975 1.3549 1.8049 1.0498 1.0578 1.0514 1.0848 1.1092 1.0576 1.0459 1.1264 1.0884 1.1303 1.0903 1.9879 7.0988 6.6190 9.7610 6.4026 1.0372 1.0329 1.0390 1.0375 1.0364 1.0570 1.0968 1.0964 1.1037 1.0989 1.0988 1.0980 1.0972 1.1074 1.0894 1.0959 1.0971 1.0875 1.0993 1.0892 1.0896 1.0861 1.0935 1.0990 0.0000 0.0007 0.0018 0.0035 0.0059 0.0116 0.0155 0.0207 0.0091 0.0220 0.0246 0.0205 0.0276 0.0273 0.0494 0.0523 0.0624 0.0640 0.1086 0.0826 0.1466 0.1768 0.1798 0.1674 0.2278 0.1949 0.2469 0.3481 0.3360 0.5072 0.4725 0.4212 0.5985 0.6375 0.8103 1.1676 0.9348 1.2757 1.4963 1.2272 1.3471 0.4726 1.6002 1.5071 1.0266 1.3511 0.8255 0.7167 1.7705 1.2589 0.9130 0.7396 0.7338 0.7878 0.7887 1.0460 4.7731 0.7297 0.8660 1.0166 1.3293 1.0591 0.9696 1.0873 0.9209 1.3390 1.3904 1.6387 1.4444 0.9018 1.7682 1.5702 1.4843 1.7409 2.6162 2.1172 1.4545 1.3565 1.7072 1.5333 1.8313 1.3985 1.4633 7.9276 1.4961 1.4556 2.3389 1.6323 2.2245 1.3086 1.3289 1.3317 1.3762 1.4106 1.3473 1.3353 1.4432 1.3960 1.4625 1.4195 2.6028 10.6554 10.1104 15.1168 10.7250 5.3377 5.3339 5.3772 5.3975 5.4086 5.6842 5.9165 5.9321 6.0447 6.0293 6.0728 6.1229 6.1336 6.2238 6.1280 6.1939 6.2406 6.2551 6.3401 6.3081 6.3133 6.3236 6.4263 6.5104 0.2769 0.2607 0.4841 0.2483 1.1835 0.3744 6.0406 4.0241 0.2037 0.5113 0.1870 0.8355 0.9163 1.6609 0.4447 1.3805 0.3461 3.1763 6.5103 1.5159 1.6956 1.7654 0.3091 0.6172 1.2181 0.5217 2.7472 7.3186 3.9929 8.5897 8.7619 5.7307 13.7231 12.9854 0.7499 4.8628 3.9544 0.6580 2.6109 3.7836 7.0197 97.1450 10.1181 3.6954 5.8743 11.6503 5.7204 24.8688 50.0006 109.5267 36.7778 0.5713 1.0834 1.8990 18.4197 31.7645 39.6120 4.4818 15.2037 4.1093 10.6096 29.8186 3.1068 5.6294 0.5029 31.1356 84.0485 87.9827 38.3814 4.7104 35.4469 32.0712 62.2289 109.9061 99.9842 56.1737 26.3005 3.3799 1.8258 8.9979 16.2116 9.5229 24.9941 8.9552 15.8125 16.9536 7.8535 17.1088 11.2674 1.9941 7.2518 8.0877 48.8419 25.7134 9.1022 24.9768 14.1055 2.2468 13.0118 13.6682 35.5139 11.0724 21.3012 315.5927 1.5689 53.6078 56.5071 61.8153 30.9720 51.3041 35.8216 12.5336 41.2953 63.8154 11.8151 41.9165 19.5944 25.8873 14.3247 35.8628 35.3873 9.4695 5.7851 16.8593 10.3449 0.3707 14.7514 25.0821 17.3434 8 8 8 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 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