Gaussian 09 GINC-KIMIK2108 CBGUSER 000005562 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 280.19349999999986 0 1 AuxInfo=1/0/N:17,10,18,19,20,12,13,14,15,21,9,16,6,8,11,22,7,5,4,2,1,3/E:(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:44O1O1ONNCC3C3C3CC3C3C3C3C3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s1s6;s7;s6;s6;s4;s8;s8;s11s12;s11s13;s9;s16;s4;s4;s16;s20;s2s5s21;s6;s9;s10;s10;s10;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20807.inp" -scrdir="/scratch/" chk=000005562.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 000005562 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 16 16 16 14 14 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 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 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 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 4 5 5 6 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 7 22 5 44 11 18 19 22 43 7 9 10 23 8 12 13 16 24 25 26 27 14 15 14 28 15 29 30 31 17 20 32 33 34 35 36 37 38 39 40 21 41 22 42 1.231 1.2265 1.4017 0.9723 1.4104 1.4494 1.4495 1.3717 1.0138 1.5305 1.5084 1.5294 1.0911 1.492 1.3763 1.3765 1.3505 1.0914 1.0955 1.0962 1.0957 1.395 1.3949 1.3948 1.0844 1.3948 1.0856 1.0864 1.0863 1.5066 1.4659 1.0954 1.0958 1.0924 1.095 1.096 1.0958 1.095 1.096 1.0957 1.342 1.0892 1.49 1.0846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 11 11 18 3 3 22 7 7 7 9 9 10 1 1 6 7 7 12 6 6 16 6 6 6 25 25 26 4 4 14 8 8 14 8 8 15 11 11 12 11 11 13 9 9 17 16 16 16 32 32 33 4 4 4 35 35 36 4 4 4 38 38 39 16 16 21 20 20 22 2 2 5 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 44 18 19 19 22 43 43 9 10 23 10 23 23 6 8 8 12 13 13 16 24 24 25 26 27 26 27 27 14 15 15 14 28 28 15 29 29 12 30 30 13 31 31 17 20 20 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 21 41 41 22 42 42 5 21 21 100.1663 120.4249 120.4214 119.1506 115.7891 116.888 127.0596 107.4374 110.033 112.2006 110.1467 109.1762 107.848 121.5426 118.5652 119.8869 118.633 118.6411 122.7259 128.1593 114.0924 117.7 111.0759 111.96 110.4009 108.0745 107.9891 107.1686 120.0043 120.0007 119.9951 118.6392 123.2061 118.1138 118.6386 122.1416 119.2176 120.0022 121.8093 118.1771 119.999 121.8211 118.1747 123.8852 118.5585 117.553 110.6044 110.5717 113.3319 108.8156 106.9719 106.3331 110.761 111.4917 111.1121 109.1346 107.5045 106.6672 110.7487 111.4686 111.1508 109.1295 107.4792 106.6951 126.2935 115.2078 118.4986 120.1352 122.2878 117.577 125.5264 122.804 111.6691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 44 44 18 18 19 19 11 11 11 19 19 19 11 11 11 18 18 18 3 3 43 43 9 9 10 10 23 23 7 7 10 10 23 23 7 7 7 9 9 9 23 23 23 1 1 6 6 7 7 13 13 7 7 12 12 6 6 24 24 4 4 15 15 4 4 14 14 8 8 28 28 8 8 29 29 9 9 9 20 20 20 9 9 17 17 16 16 41 41 20 20 42 42 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 5 5 11 11 11 11 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 22 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 43 14 15 14 15 35 36 37 35 36 37 38 39 40 38 39 40 2 21 2 21 1 8 1 8 1 8 16 24 16 24 16 24 25 26 27 25 26 27 25 26 27 12 13 12 13 14 28 14 28 15 29 15 29 17 20 17 20 12 30 12 30 13 31 13 31 11 30 11 30 11 31 11 31 32 33 34 32 33 34 21 41 21 41 22 42 22 42 2 5 2 5 96.7641 -88.7091 -29.9878 149.9949 149.361 -30.6564 79.8407 -41.8954 -160.7411 -99.5163 138.7476 19.902 79.6808 -42.0244 -160.9156 -100.9622 137.3326 18.4414 -0.0041 179.7467 -173.8847 5.8661 -55.8778 123.2762 64.0424 -116.8036 -175.881 3.273 -90.3161 87.073 149.8362 -32.7748 31.5916 -151.0193 -178.2584 -57.3344 61.9757 -59.9954 60.9286 -179.7612 59.0631 179.9871 -60.7027 -150.8165 29.2132 30.0044 -149.9658 -179.9577 2.4167 0.0113 -177.6143 179.9733 0.5131 0.0043 -179.4558 -2.1816 178.5073 -179.4895 1.1994 -179.9929 -1.2424 0.0244 178.775 -179.9912 -0.8345 -0.0085 179.1482 -0.0255 -178.821 177.7221 -1.0733 -0.0057 -179.1929 179.4705 0.2834 -117.5876 121.8061 2.5307 61.7299 -58.8764 -178.1518 179.9868 -0.1772 0.6319 -179.5322 179.8225 -0.1829 -0.0086 179.986 -0.1006 -179.8593 179.9045 0.1458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 264 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 12388 LenP2D= 38415. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.98D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00167 0.00193 0.00381 0.00610 0.00724 0.00904 0.01021 0.01038 0.01169 0.01219 0.01404 0.01495 0.01566 0.01742 0.01902 0.01927 0.01976 0.02027 0.02146 0.02154 0.02158 0.02218 0.02257 0.02324 0.02325 0.02536 0.02836 0.02870 0.03170 0.04946 0.05041 0.05426 0.05613 0.05681 0.06405 0.06958 0.07228 0.07265 0.07275 0.07520 0.07555 0.14786 0.15259 0.15838 0.15961 0.15984 0.16000 0.16000 0.16000 0.16001 0.16004 0.16004 0.16012 0.16023 0.16035 0.16048 0.16053 0.16101 0.16127 0.16196 0.16386 0.17419 0.18157 0.19520 0.21486 0.21941 0.22095 0.22287 0.22545 0.22892 0.23416 0.24694 0.24785 0.24995 0.25124 0.25436 0.25550 0.25870 0.26570 0.28738 0.29426 0.29761 0.31481 0.31759 0.32230 0.33527 0.34082 0.34119 0.34132 0.34154 0.34163 0.34175 0.34186 0.34222 0.34239 0.34248 0.34471 0.34589 0.34649 0.34766 0.34948 0.35248 0.35296 0.35341 0.35429 0.35713 0.36331 0.38312 0.38378 0.40706 0.41989 0.42695 0.43759 0.44215 0.45699 0.46463 0.46731 0.49558 0.50167 0.51621 0.54723 0.56655 0.58791 0.87875 0.90301 RFO step: Lambda=-9.54110175D-08. 1 2 3 0.00223001 0.00000453 0.00000000 0.00000348 0.00000168 0.00000168 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.40175 2.43717 2.70946 1.92553 2.63046 2.77795 2.77980 2.61291 1.92264 2.94809 2.86485 2.93285 2.08660 2.80650 2.69011 2.69487 2.60356 2.08159 2.08662 2.08301 2.08793 2.71116 2.71489 2.64982 2.06857 2.64182 2.06994 2.06617 2.06635 2.87028 2.76752 2.09089 2.09275 2.08186 2.09431 2.09481 2.08030 2.09413 2.09406 2.08042 2.59317 2.07798 2.77860 2.07398 1.73702 2.09777 2.09870 2.08663 2.04036 1.96802 2.27460 1.88471 1.92039 1.90437 1.92735 1.92873 1.89825 2.07739 2.11673 2.08885 2.16672 2.06827 2.04815 2.24491 1.98634 2.05172 1.92575 1.92514 1.92791 1.90520 1.90080 1.87817 2.11663 2.11574 2.05081 2.12280 2.10051 2.05976 2.12690 2.05342 2.10286 2.11010 2.09988 2.07320 2.10758 2.10013 2.07547 2.16714 2.05203 2.06400 1.93206 1.93691 1.96330 1.86919 1.87228 1.88628 1.94845 1.95010 1.91026 1.88647 1.88301 1.88319 1.94942 1.94927 1.90901 1.88632 1.88408 1.88343 2.20298 2.04750 2.03270 2.10503 2.12192 2.05624 2.03751 2.21029 2.03538 -0.00151 -3.12322 -0.00280 3.13750 -3.12945 0.01086 1.05347 -1.06144 3.13698 -2.10296 2.06530 -0.01946 1.05530 -1.05952 3.13994 -2.07143 2.09692 0.01320 0.00619 -3.13623 3.12373 -0.01868 -1.60137 1.51792 0.50340 -2.66049 2.58473 -0.57916 -2.23336 0.93128 1.94941 -1.16914 -0.15166 3.01298 -3.09784 -0.99146 1.08268 -1.01895 1.08742 -3.12162 1.10029 -3.07652 -1.00239 3.07000 -0.06229 -0.04878 3.10212 -3.13336 -0.00782 -0.00098 3.12457 3.13791 -0.00195 0.00499 -3.13487 0.00458 -3.13138 3.12240 -0.01357 -3.13833 0.00624 0.00451 -3.13411 -3.14092 -0.00131 -0.00057 3.13904 -0.00377 3.13489 -3.12968 0.00899 -0.00425 3.13930 3.13557 -0.00407 -2.16903 2.04106 -0.07467 0.96689 -1.10619 3.06126 3.14013 -0.00431 0.00383 -3.14062 3.13993 0.00012 0.00117 -3.13864 -0.00144 3.14107 3.13844 -0.00223 0.00002 -0.00006 0.00009 -0.00004 0.00002 -0.00001 0.00000 0.00004 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00003 0.00003 0.00002 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00003 0.00000 0.00004 -0.00001 0.00002 -0.00001 0.00004 -0.00005 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00005 -0.00003 -0.00002 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00004 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 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-0.00003 2.40174 2.43711 2.70973 1.92531 2.63046 2.77800 2.77983 2.61295 1.92266 2.94805 2.86476 2.93299 2.08664 2.80656 2.69011 2.69488 2.60358 2.08162 2.08663 2.08302 2.08791 2.71115 2.71494 2.64984 2.06857 2.64182 2.06994 2.06617 2.06634 2.87032 2.76749 2.09086 2.09278 2.08186 2.09436 2.09476 2.08031 2.09417 2.09402 2.08043 2.59318 2.07799 2.77870 2.07398 1.73722 2.09770 2.09879 2.08660 2.04044 1.96762 2.27469 1.88522 1.92035 1.90422 1.92706 1.92878 1.89817 2.07742 2.11671 2.08883 2.16679 2.06824 2.04812 2.24511 1.98623 2.05163 1.92563 1.92519 1.92789 1.90520 1.90095 1.87810 2.11658 2.11581 2.05079 2.12283 2.10050 2.05975 2.12692 2.05343 2.10283 2.11010 2.09989 2.07319 2.10759 2.10013 2.07546 2.16711 2.05200 2.06407 1.93215 1.93688 1.96321 1.86919 1.87231 1.88627 1.94859 1.94990 1.91023 1.88649 1.88310 1.88317 1.94958 1.94913 1.90898 1.88633 1.88412 1.88339 2.20302 2.04749 2.03266 2.10493 2.12196 2.05629 2.03768 2.21023 2.03527 -0.00468 -3.11798 -0.00437 3.13595 -3.13111 0.00921 1.05625 -1.05866 3.13994 -2.10009 2.06818 -0.01641 1.05794 -1.05692 -3.14049 -2.06889 2.09943 0.01587 0.00913 -3.13414 3.11649 -0.02678 -1.60340 1.51579 0.50132 -2.66268 2.58243 -0.58157 -2.23330 0.93139 1.94937 -1.16913 -0.15144 3.01325 -3.09955 -0.99321 1.08086 -1.02024 1.08610 -3.12301 1.09883 -3.07802 -1.00394 3.07218 -0.06038 -0.04648 3.10413 -3.13366 -0.00775 -0.00100 3.12492 3.13805 -0.00169 0.00487 -3.13487 0.00517 -3.13131 3.12292 -0.01356 -3.13840 0.00594 0.00442 -3.13443 -3.14099 -0.00164 -0.00062 3.13873 -0.00365 3.13524 -3.12991 0.00898 -0.00409 3.13972 3.13560 -0.00377 -2.17165 2.03840 -0.07724 0.96480 -1.10833 3.05921 3.14045 -0.00401 0.00366 -3.14080 3.14016 0.00042 0.00141 -3.13832 -0.00234 3.14112 3.13746 -0.00226 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000015 0.009652 0.002229 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.094974e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 3 4 4 4 5 5 6 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 7 22 5 44 11 18 19 22 43 7 9 10 23 8 12 13 16 24 25 26 27 14 15 14 28 15 29 30 31 17 20 32 33 34 35 36 37 38 39 40 21 41 22 42 1.271 1.2897 1.4338 1.0189 1.392 1.47 1.471 1.3827 1.0174 1.5601 1.516 1.552 1.1042 1.4851 1.4235 1.4261 1.3777 1.1015 1.1042 1.1023 1.1049 1.4347 1.4367 1.4022 1.0946 1.398 1.0954 1.0934 1.0935 1.5189 1.4645 1.1065 1.1074 1.1017 1.1083 1.1085 1.1008 1.1082 1.1081 1.1009 1.3722 1.0996 1.4704 1.0975 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 11 11 18 3 3 22 7 7 7 9 9 10 1 1 6 7 7 12 6 6 16 6 6 6 25 25 26 4 4 14 8 8 14 8 8 15 11 11 12 11 11 13 9 9 17 16 16 16 32 32 33 4 4 4 35 35 36 4 4 4 38 38 39 16 16 21 20 20 22 2 2 5 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 44 18 19 19 22 43 43 9 10 23 10 23 23 6 8 8 12 13 13 16 24 24 25 26 27 26 27 27 14 15 15 14 28 28 15 29 29 12 30 30 13 31 31 17 20 20 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 21 41 41 22 42 42 5 21 21 99.5236 120.1931 120.2465 119.5549 116.9038 112.759 130.325 107.9857 110.0302 109.1124 110.429 110.5082 108.7616 119.0254 121.2796 119.6824 124.1441 118.5034 117.3505 128.6241 113.8086 117.555 110.3372 110.3023 110.4608 109.1601 108.9079 107.6113 121.274 121.2232 117.5028 121.6278 120.3503 118.0158 121.8626 117.6526 120.4847 120.8998 120.3144 118.7855 120.7555 120.3286 118.9158 124.1681 117.5728 118.2583 110.6986 110.9766 112.4887 107.0965 107.2738 108.0757 111.638 111.7322 109.45 108.0865 107.8886 107.8987 111.6937 111.6849 109.3784 108.078 107.9501 107.9125 126.2215 117.3131 116.4652 120.6092 121.5771 117.8137 116.7408 126.6403 116.6188 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 44 44 18 18 19 19 11 11 11 19 19 19 11 11 11 18 18 18 3 3 43 43 9 9 10 10 23 23 7 7 10 10 23 23 7 7 7 9 9 9 23 23 23 1 1 6 6 7 7 13 13 7 7 12 12 6 6 24 24 4 4 15 15 4 4 14 14 8 8 28 28 8 8 29 29 9 9 9 20 20 20 9 9 17 17 16 16 41 41 20 20 42 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 5 5 11 11 11 11 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 22 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 43 14 15 14 15 35 36 37 35 36 37 38 39 40 38 39 40 2 21 2 21 1 8 1 8 1 8 16 24 16 24 16 24 25 26 27 25 26 27 25 26 27 12 13 12 13 14 28 14 28 15 29 15 29 17 20 17 20 12 30 12 30 13 31 13 31 11 30 11 30 11 31 11 31 32 33 34 32 33 34 21 41 21 41 22 42 22 42 2 5 2 -0.0864 -178.9471 -0.1607 179.7656 -179.3041 0.6221 60.3596 -60.8162 179.7357 -120.491 118.3331 -1.1149 60.4645 -60.7062 -180.0947 -118.6844 120.1449 0.7564 0.3547 -179.6925 178.9766 -1.0706 -91.7517 86.9706 28.843 -152.4347 148.0943 -33.1833 -127.9622 53.3581 111.6929 -66.9867 -8.6893 172.6311 -177.4929 -56.8066 62.0327 -58.3815 62.3048 -178.8559 63.0418 -176.2719 -57.4326 175.898 -3.5689 -2.7948 177.7383 -179.5286 -0.4481 -0.056 179.0244 179.7893 -0.1116 0.286 -179.6149 0.2627 -179.4147 178.9001 -0.7773 -179.8129 0.3573 0.2582 -179.5716 -179.9615 -0.075 -0.0325 179.8539 -0.2161 179.6162 -179.3172 0.5151 -0.2432 179.8688 179.6549 -0.2331 -124.2764 116.9443 -4.2783 55.3989 -63.3803 175.3971 179.9164 -0.2471 0.2194 -179.944 179.9048 0.0067 0.067 -179.831 -0.0823 179.9702 179.8195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.19349999999986 AuxInfo=1/0/N:17,10,18,19,20,12,13,14,15,21,9,16,6,8,11,22,7,5,4,2,1,3/E:(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:44O1O1ONNCC3C3C3CC3C3C3C3C3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s1s6;s7;s6;s6;s4;s8;s8;s11s12;s11s13;s9;s16;s4;s4;s16;s20;s2s5s21;s6;s9;s10;s10;s10;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.049380 0.000000 9.255025 2.707113 0.000000 6.336119 11.587105 12.825964 0.000000 8.138541 2.311068 1.401683 11.489522 0.000000 2.414395 6.547389 8.663984 6.552553 7.430062 0.000000 1.231022 7.134185 9.207785 5.654366 7.987063 1.530549 0.000000 2.344766 8.166324 9.980841 4.162368 8.694266 2.616182 1.491998 0.000000 2.894219 5.039975 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12.708915 12.537374 4.636807 2.509981 0.000000 9.679580 1.935647 1.018945 11.634074 1.891408 8.479367 9.177141 9.517267 6.973719 9.179295 10.805012 9.240289 10.437551 9.899000 11.036030 6.058655 6.706770 11.663552 12.670701 4.619694 3.704967 2.239683 8.821996 6.745251 8.896939 9.120084 10.260272 8.683715 10.821706 9.878073 11.836586 6.495544 6.607387 7.794889 11.941606 10.751861 12.504416 12.315873 13.382521 13.296074 4.462919 4.272414 2.785538 0.000000 0.3406136 0.1058532 0.0887637 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= 251 251 251 251 251 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 12503 LenP2D= 38598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.00D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 245 245 245 245 245 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -994.290048765481 -994.079653654005 0.210395111476 -994.583767462520 -0.504113808515 -994.706921583578 -0.123154121059 -994.773796366090 -0.066874782512 -994.778480254153 -0.004683888063 -994.780020002575 -0.001539748422 -994.780159657642 -0.000139655067 -994.780175168407 -0.000015510765 -994.780177853183 -0.000002684776 -994.780250169531 -0.000072316348 -994.780250264093 -0.000000094562 -994.780250403189 -0.000000139096 -994.780250577203 -0.000000174014 -994.780250597276 -0.000000020073 -994.780250598027 -0.000000000751 -994.780250598175 -0.000000000148 -994.780250598188 -0.000000000013 -994.780250598 18 9.913773658785e+02 -5.648069787934e+03 1.998178652808e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353792. IVT= 231422 IEndB= 231422 NGot= 2818572288 MDV= 2206523177 LenX= 2206523177 LenY= 2206453040 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.50776751e+00 1.98854261e+00 -2.52980064e+00 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 8 8 8 7 7 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 0.019862574 -0.021091295 0.045104809 0.031552682 -0.037814186 0.024037347 0.010265205 0.019147712 0.011332815 0.007945806 -0.005384165 0.000636402 -0.001869310 0.000097002 -0.000643755 0.010625368 -0.002727936 -0.002068281 -0.022085936 0.018617105 -0.025240114 0.047586105 -0.032108767 -0.004435174 -0.003355751 -0.014878951 0.004616402 -0.003120746 -0.008357347 -0.001204849 -0.033696102 0.025187998 -0.006467360 -0.022443523 0.011094057 -0.022605373 -0.017816328 0.020125550 0.019023325 0.006262638 -0.012193486 -0.021659505 0.010168967 -0.002193158 0.024562882 0.008781564 0.017284851 -0.006227643 -0.004138477 -0.000665110 -0.000303009 -0.003192557 -0.002119237 -0.003576542 0.000405271 0.004274747 0.003781104 -0.019868945 -0.018488356 0.000265890 0.013949747 0.015228810 -0.001001312 -0.049622161 0.017739631 -0.020022764 -0.004961768 0.006280576 -0.003546812 0.002781529 -0.003618209 0.004288588 0.003686376 -0.000977416 -0.004639436 0.001999957 -0.000476154 0.005366240 -0.006171486 -0.003330528 -0.002056616 0.004543534 -0.004580336 -0.003167538 0.005596046 -0.003752240 0.002974122 -0.005545640 0.002093141 -0.003219760 -0.003982837 0.004866179 0.001777152 0.004655757 0.003779618 -0.005135366 0.001679341 0.006554258 0.002310334 -0.006117750 -0.002937753 -0.000480333 -0.005245027 -0.004452592 -0.010606496 0.005731006 -0.000398206 -0.003680971 -0.003171944 0.003607457 0.002934553 0.000657317 0.007562768 0.009829821 0.000964105 -0.004719188 0.004819890 -0.003544241 0.001458510 -0.004083764 0.006176362 -0.003378505 0.004043636 -0.005440478 0.006485690 -0.004651074 -0.005583930 0.005628853 0.000221109 0.025097680 -0.006471391 -0.011202577 0.049622161 0.013522969 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -994.825113302442 -994.825132655311 -0.000019352869 -994.825132655259 0.000000000051 -994.825132707346 -0.000000052087 -994.825132780484 -0.000000073138 -994.825132785279 -0.000000004795 -994.825132785376 -0.000000000097 -994.825132785434 -0.000000000058 -994.825132785440 -0.000000000005 -994.825132785 9 9.899119384634e+02 -5.619972051405e+03 1.984787455621e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353792. IVT= 231422 IEndB= 231422 NGot= 2818572288 MDV= 2206523177 LenX= 2206523177 LenY= 2206453040 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805072 -18.738813 -18.735365 -14.076091 -14.043538 -10.004278 -9.975915 -9.961747 -9.945753 -9.944788 -9.924937 -9.918405 -9.916257 -9.916097 -9.915821 -9.915700 -9.909925 -9.908331 -9.907993 -9.907660 -9.903775 -9.881668 -1.010233 -0.933455 -0.923249 -0.885960 -0.788842 -0.777220 -0.762910 -0.722026 -0.695764 -0.692156 -0.679863 -0.669992 -0.632597 -0.626891 -0.600221 -0.579596 -0.553269 -0.552077 -0.528550 -0.496642 -0.486206 -0.476614 -0.473224 -0.468153 -0.451639 -0.437743 -0.431198 -0.412842 -0.407476 -0.400360 -0.392892 -0.390283 -0.385556 -0.381255 -0.380641 -0.374937 -0.366278 -0.360568 -0.355209 -0.353118 -0.350014 -0.341431 -0.338825 -0.334023 -0.326951 -0.319321 -0.313612 -0.309297 -0.302780 -0.296401 -0.290904 -0.268861 -0.258594 -0.233186 -0.219426 -0.212484 -0.192502 -0.185378 -0.180753 -0.092256 -0.074653 -0.041493 -0.004144 0.011790 0.013102 0.050038 0.053034 0.057283 0.061635 0.068143 0.081276 0.090204 0.097767 0.102967 0.106184 0.112452 0.115010 0.120582 0.125849 0.127081 0.132093 0.133854 0.135647 0.145554 0.151449 0.162868 0.168072 0.170435 0.181928 0.182130 0.188757 0.193541 0.195955 0.201605 0.203033 0.210303 0.215993 0.221587 0.224792 0.229287 0.236851 0.243046 0.255816 0.259442 0.274486 0.279921 0.285191 0.290049 0.297761 0.301570 0.305541 0.310663 0.312750 0.317018 0.322210 0.326504 0.333405 0.334689 0.337675 0.340830 0.343166 0.350327 0.362827 0.363904 0.367741 0.373165 0.380033 0.389220 0.391198 0.400423 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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 O O O N N 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 -0.231015 -0.350653 -0.375361 -0.148091 -0.352944 -0.280754 0.087703 0.347810 -0.280263 -0.714099 0.405798 -0.372752 -0.389613 -0.371032 -0.357200 0.410583 -0.834451 -0.646398 -0.644229 -0.244819 -0.369953 0.300376 0.211035 0.250261 0.217606 0.247192 0.224918 0.229493 0.274572 0.236926 0.240925 0.234470 0.228541 0.224563 0.238232 0.239256 0.221358 0.241643 0.240210 0.219578 0.268355 0.221208 0.323421 0.377597 0.00000 -2.64217395e+00 1.61890647e+00 -2.17502777e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.7157 4.1148 -5.5284 9.6227 -125.0088 -133.2964 -125.9227 -25.3026 -14.4148 -0.2122 3.0672 -5.2204 2.1532 -25.3026 -14.4148 -0.2122 -284.1705 13.5932 3.5370 -33.9452 49.8628 -14.5826 31.6167 19.2383 -31.1316 -25.1952 -11358.9466 -3370.8103 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AuxInfo=1/0/N:17,10,18,19,20,12,13,14,15,21,9,16,6,8,11,22,7,5,4,2,1,3/E:(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:44O1O1ONNCC3C3C3CC3C3C3C3C3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s1s6;s7;s6;s6;s4;s8;s8;s11s12;s11s13;s9;s16;s4;s4;s16;s20;s2s5s21;s6;s9;s10;s10;s10;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000005562 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C17H22N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.19349999999986 0 1 AuxInfo=1/0/N:17,10,18,19,20,12,13,14,15,21,9,16,6,8,11,22,7,5,4,2,1,3/E:(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:44O1O1ONNCC3C3C3CC3C3C3C3C3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s1s6;s7;s6;s6;s4;s8;s8;s11s12;s11s13;s9;s16;s4;s4;s16;s20;s2s5s21;s6;s9;s10;s10;s10;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22993.inp" -scrdir="/scratch/" chk=000005562-Freq.chk nprocshared=8 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 000005562 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 16 16 16 14 14 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 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 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 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000194 0.000062 0.076186 0.026056 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.307729e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1650.4475296364 264 616 264 81 81 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 44 44 44 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 0 280.19349999999986 AuxInfo=1/0/N:17,10,18,19,20,12,13,14,15,21,9,16,6,8,11,22,7,5,4,2,1,3/E:(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:44O1O1ONNCC3C3C3CC3C3C3C3C3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s1s6;s7;s6;s6;s4;s8;s8;s11s12;s11s13;s9;s16;s4;s4;s16;s20;s2s5s21;s6;s9;s10;s10;s10;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.767959 0.000000 10.153579 2.614868 0.000000 6.475713 10.265704 11.757332 0.000000 9.106117 2.275947 1.433783 10.675399 0.000000 2.444007 6.671259 8.763631 6.716256 7.541026 0.000000 1.270950 7.322387 9.543367 5.761261 8.397136 1.560061 0.000000 2.404375 7.763370 9.813462 4.277540 8.647623 2.633258 1.485138 0.000000 3.226040 5.155465 7.291469 7.136848 6.115710 1.516012 2.488504 3.344367 0.000000 2.803077 7.358507 9.507450 8.066877 8.333723 1.551998 2.549723 3.888293 2.519821 0.000000 5.113992 9.309849 10.979840 1.391979 9.858174 5.354366 4.369437 2.885562 5.829218 6.693519 0.000000 3.713243 7.636865 9.397166 3.742391 8.157359 3.062419 2.570090 1.423543 3.561233 4.502824 2.467952 0.000000 2.831429 8.690011 10.792935 3.738345 9.709081 3.928736 2.502130 1.426062 4.600715 4.999331 2.464247 2.434230 0.000000 4.870603 8.430476 9.998283 2.463613 8.792621 4.464455 3.850457 2.467032 4.871832 5.890606 1.434685 1.402226 2.814986 0.000000 4.229080 9.404469 11.332737 2.464727 10.261777 5.100789 3.803304 2.468369 5.681684 6.278365 1.436660 2.819123 1.397994 2.454784 0.000000 4.553873 4.405774 6.233221 7.419575 4.958332 2.608448 3.673126 4.186926 1.377742 3.597812 6.230563 3.948867 5.492775 5.088125 6.370809 0.000000 5.441253 5.332060 6.655838 7.348505 5.255745 3.177920 4.357671 4.604861 2.560418 4.162708 6.269732 3.954642 5.987082 4.936542 6.688876 1.518888 0.000000 7.518713 10.462830 11.662707 1.470026 10.560662 7.340462 6.637845 5.175213 7.661408 8.752044 2.481282 4.278600 4.945253 2.876412 3.810142 7.696711 7.378543 0.000000 7.106606 11.284903 12.859040 1.471009 11.849188 7.759068 6.610832 5.176943 8.218044 9.028882 2.482806 4.950456 4.275984 3.809996 2.878023 8.627586 8.690626 2.541280 0.000000 5.473147 2.942405 4.868849 8.219633 3.690408 3.895461 4.771355 5.256254 2.431227 4.747048 7.109381 5.055534 6.420732 6.052541 7.241695 1.464509 2.560880 8.460692 9.375548 0.000000 6.813639 2.467538 3.736554 8.884857 2.428105 5.121260 6.041369 6.374276 3.729236 5.972464 7.902462 5.952174 7.536202 6.778288 8.216385 2.530399 3.003384 8.927308 10.097393 1.372248 0.000000 7.804745 1.289697 2.400355 9.879071 1.382695 6.365232 7.169492 7.517069 4.891341 7.141472 8.955235 7.180978 8.564878 7.936312 9.218896 3.860799 4.473539 9.929482 11.012791 2.469781 1.470372 0.000000 3.276412 7.120833 8.986296 6.412314 7.676128 1.104179 2.186557 2.749509 2.165735 2.174916 5.116883 2.717856 4.133393 4.051689 5.116063 2.767792 2.764025 6.870122 7.571694 4.209673 5.258452 6.625379 0.000000 3.053050 4.836741 7.208449 7.554645 6.183591 2.204521 2.719881 3.708260 1.101532 2.871735 6.241311 4.207018 4.744847 5.471030 5.897569 2.125007 3.535069 8.207392 8.506454 2.585321 3.957244 4.855409 3.108594 0.000000 3.874254 7.168411 9.162776 8.825613 7.973631 2.195248 3.514793 4.760527 2.761119 1.104194 7.476913 5.147797 5.973551 6.529577 7.200834 3.499623 3.897350 9.380749 9.878229 4.591755 5.684258 6.861901 2.536097 3.223489 0.000000 2.551514 7.246240 9.557542 8.514619 8.492803 2.193372 2.766391 4.240255 2.791282 1.102282 7.123282 5.084747 5.168302 6.464197 6.527734 4.011335 4.877855 9.317841 9.365084 4.917299 6.214657 7.223244 3.092122 2.700776 1.798114 0.000000 2.969394 8.443987 10.565783 8.061576 9.361682 2.197347 2.812542 4.021258 3.481176 1.104887 6.714915 4.687395 5.001516 6.002907 6.249493 4.535704 4.889667 8.786503 8.965981 5.774841 6.976848 8.193571 2.501809 3.877655 1.797415 1.781226 0.000000 4.083959 7.131873 8.766540 4.607770 7.459409 2.710961 2.824601 2.190767 3.075783 4.167280 3.444965 1.094643 3.437426 2.146263 3.913456 3.196417 2.938183 4.884167 5.911947 4.406399 5.216238 6.542184 2.120082 3.933874 4.602690 4.889100 4.460173 0.000000 2.465220 9.010870 11.261203 4.630812 10.236888 4.218312 2.664284 2.164120 4.923463 5.028530 3.460247 3.419612 1.095367 3.910175 2.169773 5.990434 6.660641 5.928301 4.919421 6.857726 8.062502 9.019383 4.633052 4.867527 6.083001 4.990582 4.982194 4.336653 0.000000 5.827865 8.557918 9.868226 2.720317 8.636771 5.074300 4.721673 3.444889 5.363072 6.518687 2.199388 2.153653 3.908118 1.093369 3.455821 5.313147 4.891090 2.528139 4.185642 6.230171 6.757696 7.928115 4.499011 6.069148 7.022012 7.187027 6.660948 2.442918 5.003146 0.000000 4.853744 10.211816 12.174637 2.721569 11.161526 6.050478 4.653472 3.446935 6.634989 7.135040 2.201403 3.912359 2.151356 3.455702 1.093464 7.380036 7.763239 4.185951 2.529778 8.188089 9.174188 10.106991 6.135292 6.745935 8.108433 7.289142 7.053144 5.006789 2.482437 4.377874 0.000000 6.313388 5.300912 6.348405 8.404175 4.941428 3.971628 5.299849 5.669691 3.301843 4.664276 7.354440 5.041483 7.065358 5.999590 7.790683 2.172387 1.106451 8.355541 9.766287 2.827773 2.923633 4.329937 3.577603 4.185572 4.145138 5.369555 5.410091 4.002327 7.703522 5.877406 8.866181 0.000000 5.972616 5.391901 6.468917 6.836080 5.063363 3.901685 4.818380 4.737271 3.266227 5.085183 5.899830 3.827536 6.029886 4.536995 6.517997 2.176640 1.107438 6.701516 8.219835 2.888473 3.030078 4.437252 3.417809 4.170427 4.937388 5.785008 5.759565 2.840705 6.824849 4.301147 7.587681 1.780758 0.000000 5.113918 6.365707 7.754951 7.047971 6.353787 2.759016 3.975249 4.211980 2.717984 3.683958 5.938521 3.554182 5.624434 4.592410 6.343377 2.191072 1.101672 7.113963 8.393306 3.500554 4.090409 5.558051 2.029516 3.808535 3.465086 4.574148 4.210570 2.497598 6.309763 4.585946 7.428601 1.778150 1.788068 0.000000 7.587615 10.727382 11.886373 2.142593 10.703912 7.182913 6.624293 5.215092 7.631694 8.533781 2.816509 4.192544 5.169049 2.863413 4.177301 7.634407 7.132587 1.108261 3.289163 8.529525 8.985998 10.096514 6.569913 8.298174 9.099845 9.206002 8.488619 4.660905 6.189160 2.322658 4.677671 8.060927 6.488374 6.744175 0.000000 7.573937 9.652321 10.718145 2.143960 9.652051 7.205450 6.630259 5.222803 7.313449 8.691060 2.821134 4.203127 5.172065 2.872917 4.178924 7.191192 6.873334 1.108527 3.277201 7.816499 8.163408 9.094152 6.758010 7.850679 9.249527 9.245787 8.859648 4.668223 6.189252 2.331178 4.675886 7.817995 6.091639 6.758772 1.794403 0.000000 8.491221 11.372043 12.490377 2.109636 11.435313 8.423645 7.666875 6.190729 8.740405 9.824958 3.384866 5.361948 5.821634 3.960878 4.574331 8.768901 8.447868 1.100849 2.573639 9.484669 9.907136 10.853898 7.962783 9.255355 10.470870 10.372518 9.833184 5.985008 6.738981 3.616039 4.733737 9.409550 7.734072 8.197443 1.785950 1.786280 0.000000 6.957833 10.930079 12.572733 2.144067 11.647886 7.820309 6.585380 5.220557 8.151259 9.093614 2.819782 5.173125 4.196964 4.174349 2.872340 8.604810 8.845878 3.278611 1.108164 9.224201 9.969604 10.774469 7.779937 8.302420 9.978524 9.310681 9.115323 6.172144 4.704519 4.670221 2.335256 9.936017 8.393050 8.651457 4.165058 3.744669 3.343801 0.000000 6.978017 11.904605 13.599153 2.143932 12.551122 7.812985 6.588597 5.221904 8.452116 8.955945 2.821244 5.178518 4.194855 4.181695 2.867137 8.995230 9.068227 3.287396 1.108129 9.851802 10.671237 11.649488 7.632820 8.738599 9.854482 9.281526 8.766778 6.183402 4.701703 4.682749 2.321890 10.148661 8.705282 8.659583 3.771603 4.163768 3.347310 1.793905 0.000000 8.188272 12.008909 13.434309 2.109636 12.444676 8.732056 7.647062 6.191675 9.152952 10.032841 3.385401 5.825876 5.359024 4.573192 3.962327 9.465369 9.434436 2.572683 1.100913 10.177405 10.804664 11.693376 8.479216 9.477218 10.847534 10.407995 9.968896 6.716449 6.020299 4.732178 3.617957 10.484945 8.875211 9.154851 3.351340 3.338128 2.128550 1.786620 1.786164 0.000000 5.268035 2.573670 4.933837 8.518641 3.994606 4.129458 4.798425 5.404591 2.618216 4.857723 7.377856 5.458240 6.429232 6.480879 7.324832 2.198142 3.547548 8.906600 9.556706 1.099621 2.106460 2.626071 4.690130 2.286238 4.817596 4.779123 5.927229 4.984964 6.714759 6.798651 8.187964 3.860433 3.906482 4.378415 9.076060 8.285235 9.911036 9.288439 10.014187 10.403270 0.000000 7.321518 3.405368 4.044937 8.879031 2.615489 5.394811 6.412426 6.628041 4.174602 6.284443 7.965801 5.996428 7.854342 6.733847 8.444625 2.823122 2.696681 8.759552 10.176314 2.159824 1.097501 2.207359 5.306595 4.640978 5.914269 6.695738 7.210461 5.141727 8.487644 6.552334 9.448807 2.411737 2.540295 3.781412 8.717301 7.978562 9.730651 10.155795 10.765221 10.821586 3.102098 0.000000 9.549796 3.253679 2.054151 10.755180 1.017420 7.807127 8.738247 8.914042 6.467576 8.629674 9.993019 8.281166 10.028162 8.852016 10.519028 5.199137 5.199358 10.512015 11.993089 4.118011 2.753207 2.183507 7.800993 6.693429 8.210998 8.906725 9.611069 7.507544 10.636380 8.579142 11.456369 4.774995 4.909396 6.270921 10.580727 9.588057 11.372987 11.874740 12.708915 12.537375 4.636807 2.509980 0.000000 9.679580 1.935646 1.018945 11.634073 1.891407 8.479367 9.177141 9.517267 6.973718 9.179294 10.805011 9.240289 10.437551 9.898999 11.036029 6.058655 6.706770 11.663552 12.670700 4.619693 3.704967 2.239683 8.821995 6.745251 8.896938 9.120084 10.260271 8.683715 10.821705 9.878073 11.836586 6.495544 6.607387 7.794888 11.941606 10.751861 12.504415 12.315872 13.382521 13.296074 4.462919 4.272414 2.785538 0.000000 C17H22N2O3 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 0 280.19349999999986 AuxInfo=1/0/N:17,10,18,19,20,12,13,14,15,21,9,16,6,8,11,22,7,5,4,2,1,3/E:(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:44O1O1ONNCC3C3C3CC3C3C3C3C3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s1s6;s7;s6;s6;s4;s8;s8;s11s12;s11s13;s9;s16;s4;s4;s16;s20;s2s5s21;s6;s9;s10;s10;s10;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3406136 0.1058532 0.0887637 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= 15576 NPrTT= 79134 LenC2= 12503 LenP2D= 38598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.00D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 245 247 247 247 247 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -994.360485763308 -993.335051437111 1.025434326197 -994.247986159548 -0.912934722437 -994.687757239503 -0.439771079955 -994.771002584064 -0.083245344561 -994.816303185178 -0.045300601113 -994.823436829111 -0.007133643933 -994.824214871107 -0.000778041996 -994.824385292012 -0.000170420905 -994.824442988674 -0.000057696661 -994.824446655434 -0.000003666761 -994.824451122619 -0.000004467184 -994.825026893443 -0.000575770824 -994.825027494642 -0.000000601200 -994.825026260980 0.000001233662 -994.825028611491 -0.000002350511 -994.825028725975 -0.000000114484 -994.825028730809 -0.000000004834 -994.825028731905 -0.000000001096 -994.825028732152 -0.000000000247 -994.825028732204 -0.000000000052 -994.825028732 21 9.899124222105e+02 -5.619973217758e+03 1.984788237179e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621354232. IVT= 231862 IEndB= 231862 NGot= 2818572288 MDV= 2206522737 LenX= 2206522737 LenY= 2206452600 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= 34980 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 2818571580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621135354. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 9.95D+02 1.88D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 3.34D+02 2.79D+00. 132 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 1.47D+00 9.14D-02. 132 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 4.80D-04 1.69D-03. 84 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 4.80D-08 2.41D-05. 7 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 7.44D-12 3.79D-07. 3 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 1.53D-15 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 622 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 350.470 -11.258 263.647 9.991 -24.677 170.671 584.590 -50.072 589.125 41.967 -120.871 343.556 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3038.100S 2017-04-14T03:20:31.000+02:00 -18.80507 -18.73881 -18.73536 -14.07609 -14.04352 -10.00427 -9.97591 -9.96173 -9.94575 -9.94478 -9.92493 -9.91839 -9.91624 -9.91609 -9.91583 -9.91571 -9.90990 -9.90832 -9.90798 -9.90764 -9.90377 -9.88167 -1.01023 -0.93345 -0.92324 -0.88595 -0.78884 -0.77721 -0.76290 -0.72202 -0.69576 -0.69215 -0.67986 -0.66999 -0.63260 -0.62688 -0.60022 -0.57959 -0.55326 -0.55207 -0.52854 -0.49663 -0.48620 -0.47661 -0.47322 -0.46814 -0.45163 -0.43774 -0.43119 -0.41284 -0.40747 -0.40036 -0.39288 -0.39028 -0.38555 -0.38125 -0.38064 -0.37493 -0.36627 -0.36056 -0.35521 -0.35311 -0.35001 -0.34142 -0.33882 -0.33402 -0.32695 -0.31932 -0.31361 -0.30929 -0.30278 -0.29640 -0.29090 -0.26886 -0.25859 -0.23318 -0.21942 -0.21248 -0.19250 -0.18538 -0.18074 -0.09225 -0.07465 -0.04149 -0.00414 0.01179 0.01311 0.05004 0.05305 0.05729 0.06164 0.06815 0.08128 0.09022 0.09778 0.10297 0.10619 0.11246 0.11502 0.12059 0.12586 0.12719 0.13210 0.13386 0.13565 0.14556 0.15145 0.16288 0.16807 0.17044 0.18193 0.18214 0.18876 0.19354 0.19596 0.20163 0.20305 0.21031 0.21601 0.22159 0.22480 0.22928 0.23685 0.24306 0.25584 0.25942 0.27454 0.27992 0.28524 0.29008 0.29780 0.30157 0.30555 0.31066 0.31276 0.31703 0.32222 0.32652 0.33343 0.33472 0.33768 0.34087 0.34316 0.35035 0.36284 0.36390 0.36777 0.37318 0.38005 0.38923 0.39121 0.40044 0.40375 0.40870 0.41252 0.41976 0.42652 0.43225 0.43961 0.44735 0.45736 0.46433 0.46723 0.47389 0.48152 0.49325 0.50062 0.51091 0.51339 0.51854 0.52703 0.54567 0.55074 0.56141 0.57511 0.58969 0.59351 0.60875 0.62738 0.63254 0.63952 0.65064 0.65191 0.65969 0.67351 0.68476 0.71720 0.74153 0.75346 0.76427 0.77671 0.78645 0.79171 0.80671 0.82584 0.83111 0.84069 0.87417 0.88384 0.89983 0.90494 0.90959 0.92156 0.92975 0.94186 0.96519 0.98064 0.99619 1.00365 1.00542 1.02449 1.03539 1.04180 1.04694 1.05878 1.06342 1.08152 1.08634 1.09025 1.10901 1.11790 1.12399 1.12526 1.14847 1.17295 1.17656 1.19245 1.26447 1.28665 1.29276 1.30203 1.32007 1.35335 1.35650 1.37512 1.41033 1.43296 1.48339 1.54445 1.62373 1.67839 1.72662 22.29661 22.36880 22.47007 22.51047 22.53145 22.55469 22.56719 22.57349 22.60272 22.60886 22.62505 22.68400 22.68958 22.72339 22.75119 22.77573 22.79513 31.43400 31.53306 41.45489 41.55211 41.57263 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 O O O N N 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 -0.231039 -0.350679 -0.375365 -0.148100 -0.352949 -0.280942 0.087704 0.348144 -0.280292 -0.714070 0.405688 -0.372870 -0.389765 -0.370920 -0.357175 0.410639 -0.834507 -0.646448 -0.644049 -0.244742 -0.369869 0.300372 0.211077 0.250264 0.217616 0.247210 0.224919 0.229490 0.274636 0.236884 0.240921 0.234433 0.228512 0.224574 0.238235 0.239268 0.221366 0.241600 0.240180 0.219516 0.268343 0.221171 0.323432 0.377588 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 N N C C C C C C C C C C C C C C C C C -0.231039 -0.350679 0.002224 -0.148100 -0.029517 -0.069866 0.087704 0.348144 -0.030028 -0.024325 0.405688 -0.143380 -0.115129 -0.134036 -0.116253 0.410639 -0.146988 0.052421 0.057247 0.023600 -0.148698 0.300372 0.00000 -2.37682955e+00 -1.92586325e+00 2.23066252e+00 3.50469736e+02 -1.12582373e+01 2.63647074e+02 9.99147270e+00 -2.46774008e+01 1.70670790e+02 -7.4243 -0.0004 -0.0003 0.0005 2.1102 7.7300 13.4151 20.0055 32.9950 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.3151 19.8948 32.9107 43.9654 58.6058 68.5342 70.6774 80.2483 98.5099 113.0255 121.0211 142.2073 161.0272 175.7100 184.7277 187.8916 195.5366 200.5949 219.3505 241.4197 257.8304 271.4461 284.3165 312.1304 326.6071 332.4495 357.0938 392.4411 421.2902 457.4003 462.8225 491.7140 494.1997 515.7438 526.5934 539.1159 542.5456 593.3146 631.6962 682.5509 688.4504 711.5440 747.6886 760.1749 776.4645 802.9831 829.5552 841.2210 847.0625 903.4222 914.0078 942.5304 947.6264 958.2900 958.7965 989.9580 990.9942 999.2883 1018.0488 1022.7813 1039.7659 1044.5995 1059.1011 1077.4816 1104.8384 1111.5846 1127.5144 1135.5742 1168.7571 1174.6205 1197.6740 1219.6327 1246.3875 1257.4944 1269.1940 1290.2226 1301.2385 1305.6748 1324.7612 1361.7985 1371.0250 1374.0396 1380.3005 1383.5187 1399.5487 1432.3564 1451.5598 1460.7246 1463.1335 1465.7932 1468.3762 1471.1426 1475.0452 1478.2718 1478.9472 1490.3566 1503.9630 1532.4403 1537.3825 1559.6270 1572.1946 1623.3374 1627.0183 1633.1746 2949.4863 2956.6585 2973.5900 2990.9730 3017.6941 3022.2133 3030.2700 3046.9623 3085.8819 3087.8345 3094.3101 3104.9524 3107.4853 3108.8093 3113.3450 3119.7395 3145.7730 3146.7257 3153.9489 3167.1129 3171.7675 3621.7554 5.5964 3.8543 3.9799 5.0918 5.5313 4.6675 4.3049 2.3940 5.2102 1.4913 3.4298 3.9817 1.1975 2.4605 1.6478 1.1834 2.8344 1.4975 3.2094 3.3631 3.4555 4.3014 4.1906 4.0907 2.4924 1.8962 4.5841 3.6292 2.9524 3.1825 3.8453 3.8216 2.4433 2.5853 3.3649 3.4824 1.1975 4.3736 7.0838 3.6416 3.6280 4.0112 4.4461 4.6219 3.7442 1.3498 1.9866 1.8918 2.4123 1.4202 2.6261 2.8741 1.4039 3.2957 4.2764 1.2301 1.3584 2.6103 2.3718 2.5990 1.5063 1.6553 1.5198 2.9759 1.2376 1.3293 2.1683 1.4297 1.6813 1.4646 1.2546 1.4671 1.6063 2.8640 1.6723 1.3687 1.6664 1.8828 1.4396 2.2236 2.9300 1.3986 4.4202 1.2170 1.4608 1.2617 2.8320 1.2189 1.0532 1.0399 1.4574 1.5091 1.0595 1.0455 1.0839 1.1139 1.1786 2.5443 6.6241 2.6097 6.9353 6.2817 5.5860 6.0673 1.0371 1.0392 1.0388 1.0352 1.1003 1.1024 1.0826 1.0970 1.0897 1.1000 1.0960 1.0962 1.0928 1.0994 1.0945 1.0881 1.0875 1.0862 1.0624 1.0946 1.0955 1.0827 0.0002 0.0009 0.0025 0.0058 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