Gaussian 09 GINC-KIMIK2080 CBGUSER 000056560 EM64L-G09RevD.01 7-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 268.1827999999999 0 1 AuxInfo=1/0/N:12,21,10,9,20,8,17,18,14,15,7,6,16,13,11,19,4,5,1,3,2/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:45O1OO1NNCCCCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s7;s8;s6;s1s5s6;s9;s5;s13;s13;;s14s16;s15s16;s2s3s16;s2;s20;s6;s7;s7;s8;s8;s4;s9;s9;s10;s10;s10;s12;s12;s12;s5;s14;s15;s17;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15543.inp" -scrdir="/scratch/" chk=000056560.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000056560 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 14 14 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 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 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 2 2 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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 14 14 15 15 16 16 16 17 18 20 20 20 21 21 21 11 19 20 19 6 7 27 11 13 36 10 11 22 8 23 24 9 25 26 12 28 29 30 31 32 33 34 35 14 15 17 37 18 38 17 18 19 39 40 21 41 42 43 44 45 1.2278 1.3682 1.4317 1.2382 1.456 1.4581 1.02 1.3927 1.4151 1.0175 1.5241 1.5269 1.0974 1.5276 1.0964 1.0971 1.5292 1.0974 1.0975 1.5204 1.0962 1.0963 1.0953 1.0957 1.0963 1.0947 1.0944 1.0947 1.395 1.3949 1.3949 1.0808 1.3949 1.087 1.3949 1.3948 1.4543 1.0871 1.0864 1.5138 1.0955 1.0954 1.095 1.095 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 6 6 7 11 11 13 4 4 4 10 10 11 4 4 4 8 8 23 7 7 7 9 9 25 8 8 8 12 12 28 6 6 6 30 30 31 1 1 5 9 9 9 33 33 34 5 5 14 13 13 17 13 13 18 17 17 18 14 14 16 15 15 16 2 2 3 2 2 2 21 21 41 20 20 20 43 43 44 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 7 27 27 13 36 36 10 11 22 11 22 22 8 23 24 23 24 24 9 25 26 25 26 26 12 28 29 28 29 29 30 31 32 31 32 32 5 6 6 33 34 35 34 35 35 14 15 15 17 37 37 18 38 38 18 19 19 16 39 39 16 40 40 3 16 16 21 41 42 41 42 42 43 44 45 44 45 45 116.8684 110.8992 109.9299 108.6777 127.6035 117.5751 114.8195 109.7296 106.6815 110.6093 111.7588 107.61 110.4783 110.3299 110.8337 110.1792 108.7194 109.0081 107.7039 111.1868 109.949 109.6754 109.3156 109.5321 107.0905 111.5118 109.8685 109.8711 109.2062 109.0512 107.2292 111.3624 110.5172 111.4833 107.9075 108.2903 107.1086 127.0907 121.613 111.2925 110.9908 110.2553 111.0052 108.0934 108.3101 108.0805 119.9967 119.9987 120.0046 119.9922 124.3474 115.6603 119.9933 120.7121 119.2946 119.9965 119.9757 120.0278 120.0051 118.886 121.1089 120.0084 117.4437 122.5479 123.9809 111.5743 124.4448 109.0061 109.3743 109.3795 109.8352 109.8376 109.3927 110.5982 110.597 110.9579 106.8593 108.8601 108.8544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 20 20 19 19 19 7 7 7 27 27 27 6 6 6 27 27 27 13 13 36 36 11 11 36 36 4 4 4 11 11 11 22 22 22 4 4 10 10 22 22 4 4 4 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 28 28 28 29 29 29 5 5 15 15 5 5 14 14 13 13 37 37 13 13 38 38 18 18 19 19 17 17 19 19 17 17 18 18 2 2 2 41 41 41 42 42 42 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 19 19 20 20 20 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 3 16 21 41 42 10 11 22 10 11 22 8 23 24 8 23 24 1 6 1 6 14 15 14 15 30 31 32 30 31 32 30 31 32 1 5 1 5 1 5 9 25 26 9 25 26 9 25 26 12 28 29 12 28 29 12 28 29 33 34 35 33 34 35 33 34 35 17 37 17 37 18 38 18 38 16 39 16 39 16 40 16 40 14 39 14 39 15 40 15 40 2 3 2 3 43 44 45 43 44 45 43 44 45 -0.001 -179.9418 179.9977 59.8952 -59.8937 159.1029 -79.6593 40.5318 38.8984 160.1363 -79.6726 179.5696 59.093 -60.018 -59.4836 -179.9602 60.9287 -0.7123 179.9982 179.8186 0.5291 0.0034 -179.9406 179.4849 -0.459 -61.3502 178.7224 59.7199 -179.4815 60.5911 -58.4113 59.0585 -60.8689 -179.8713 -30.9354 148.3991 89.0021 -91.6634 -151.2108 28.1237 179.1274 57.9237 -59.5804 -59.1359 179.6603 62.1563 58.0147 -63.189 179.307 178.5533 -60.2207 57.5211 -59.8726 61.3534 179.0952 57.1773 178.4032 -63.8549 60.1988 179.9448 -60.3161 -61.4119 58.3341 178.0732 -178.2919 -58.5459 61.1931 -179.9405 -0.0099 0.0034 179.934 179.942 -0.0437 -0.0019 -179.9876 -0.0076 179.9862 -179.944 0.0497 0.0046 -179.9997 179.9906 -0.0138 0.0103 -179.9833 -179.9706 0.0358 -0.0088 179.9957 179.9721 -0.0234 179.9465 0.0061 -0.0344 -179.9748 -59.0874 59.092 179.9983 60.7303 178.9097 -60.184 -178.913 -60.7336 60.1728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 270 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= 11649 LenP2D= 35852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 5.28D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 164 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00119 0.00247 0.00300 0.00322 0.00381 0.00401 0.00528 0.00574 0.00829 0.01025 0.01258 0.01531 0.01757 0.01917 0.02052 0.02122 0.02142 0.02148 0.02158 0.02161 0.02184 0.02228 0.02505 0.03376 0.03559 0.03654 0.04619 0.04790 0.04860 0.05042 0.05079 0.05256 0.05422 0.05439 0.05549 0.05560 0.05618 0.05622 0.05687 0.05720 0.05814 0.06585 0.08074 0.08396 0.09437 0.10916 0.12027 0.12300 0.12801 0.13362 0.13662 0.14172 0.14373 0.15687 0.15914 0.15956 0.15962 0.15982 0.15998 0.16013 0.16063 0.16084 0.16180 0.16218 0.16542 0.17206 0.17942 0.19545 0.19924 0.21688 0.21871 0.22139 0.22871 0.23123 0.23240 0.23694 0.24303 0.24845 0.25085 0.25704 0.26616 0.28449 0.28679 0.29089 0.29939 0.30413 0.30861 0.30950 0.33452 0.33672 0.33892 0.33934 0.33977 0.34071 0.34121 0.34138 0.34171 0.34188 0.34226 0.34248 0.34260 0.34309 0.34320 0.34421 0.34464 0.34752 0.35055 0.35164 0.35251 0.35377 0.35902 0.36963 0.37543 0.39978 0.40963 0.42024 0.42490 0.44108 0.44645 0.44943 0.45717 0.46424 0.46714 0.49297 0.51591 0.53903 0.63152 0.63528 RFO step: Lambda=-6.21562754D-10. 1 2 0.00041676 0.00000009 0.00000006 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.38335 2.64962 2.82056 2.37700 2.77777 2.78456 1.94031 2.64773 2.68143 1.93519 2.91203 2.94162 2.12845 2.91178 2.09470 2.12312 2.91984 2.10063 2.09198 2.91751 2.09626 2.09570 2.09020 2.08559 2.08375 2.09094 2.08876 2.09020 2.68953 2.69141 2.65701 2.06170 2.65234 2.07443 2.68111 2.68329 2.80928 2.06928 2.06581 2.88250 2.08860 2.08862 2.08544 2.08542 2.08880 2.01797 2.04113 1.96204 1.97577 2.25380 2.01172 2.01766 1.92241 1.91524 1.94333 1.90018 1.89655 1.88522 1.93922 1.89806 1.95790 1.90080 1.90461 1.86088 1.96959 1.90815 1.89705 1.90392 1.92068 1.86130 1.96674 1.90906 1.90620 1.91156 1.91041 1.85660 1.92852 1.94017 1.90728 1.88696 1.90823 1.89205 2.16243 2.14115 1.97957 1.93791 1.94478 1.93678 1.88147 1.87858 1.88162 2.14623 2.04889 2.08807 2.08112 2.08315 2.11892 2.10418 2.08992 2.08909 2.07934 2.06852 2.13532 2.11786 2.09967 2.06565 2.09581 2.10543 2.08195 2.13733 1.95745 2.18840 1.86415 1.89186 1.89139 1.96503 1.96483 1.88417 1.93646 1.93647 1.91569 1.89297 1.89044 1.89057 -0.00056 3.14096 3.13591 1.01438 -1.02625 2.91616 -1.27535 0.81093 0.58686 2.67854 -1.51837 -3.08015 1.11109 -0.94288 -0.75699 -2.84893 1.38029 -0.00130 3.13121 3.14011 -0.01056 -0.00530 3.13805 3.13647 -0.00336 -1.00692 -3.10208 1.09348 -3.10770 1.08033 -1.00730 1.12619 -0.96897 -3.05660 -1.27556 1.87498 0.82963 -2.30300 2.88611 -0.24652 3.10696 0.98481 -1.04061 -1.08592 3.07512 1.04970 0.93913 -1.18301 3.07475 3.13847 -1.01408 1.01135 -1.02017 1.11046 3.13589 1.01617 -3.13638 -1.11096 1.04817 -3.13743 -1.04043 -1.08106 1.01653 3.11353 -3.11027 -1.01269 1.08431 -3.13711 0.00523 0.00268 -3.13816 3.13767 -0.00326 -0.00222 3.14004 -0.00109 3.14079 3.13974 -0.00157 0.00011 -3.14132 3.14105 -0.00039 -0.00100 3.14031 3.14114 -0.00073 0.00149 -3.14026 -3.14068 0.00076 3.14013 -0.00154 -0.00089 3.14062 -1.05423 1.05134 3.14023 1.02032 3.12589 -1.06840 -3.12808 -1.02251 1.06638 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 -0.00005 -0.00004 -0.00004 -0.00004 -0.00006 0.00000 -0.00002 0.00002 0.00003 -0.00002 -0.00001 0.00004 0.00004 0.00002 0.00003 0.00003 0.00001 0.00005 0.00006 0.00003 0.00020 0.00022 0.00021 0.00023 0.00019 0.00021 0.00011 0.00010 0.00009 0.00009 0.00008 0.00007 0.00010 0.00010 0.00009 0.00007 0.00008 0.00007 0.00008 0.00008 0.00007 0.00008 0.00009 0.00008 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00010 0.00009 0.00009 0.00009 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00017 0.00018 0.00017 0.00018 0.00016 0.00018 0.00017 0.00016 0.00016 0.00016 0.00014 0.00014 0.00018 0.00017 0.00016 0.00010 0.00011 0.00010 0.00011 0.00012 0.00011 0.00012 0.00013 0.00012 -0.00005 -0.00006 -0.00006 -0.00006 -0.00007 -0.00007 -0.00006 -0.00007 -0.00007 -0.00001 -0.00002 -0.00002 -0.00004 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00003 0.00004 0.00004 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00020 0.00019 0.00021 0.00020 0.00000 0.00001 0.00000 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 2.38335 2.64964 2.82055 2.37700 2.77778 2.78458 1.94032 2.64772 2.68142 1.93519 2.91204 2.94161 2.12846 2.91178 2.09469 2.12311 2.91983 2.10063 2.09199 2.91751 2.09626 2.09569 2.09019 2.08559 2.08374 2.09094 2.08876 2.09020 2.68953 2.69141 2.65701 2.06170 2.65233 2.07443 2.68111 2.68329 2.80927 2.06928 2.06581 2.88251 2.08860 2.08863 2.08544 2.08542 2.08880 2.01796 2.04108 1.96202 1.97574 2.25380 2.01171 2.01767 1.92242 1.91523 1.94334 1.90018 1.89655 1.88521 1.93921 1.89805 1.95789 1.90080 1.90463 1.86089 1.96959 1.90816 1.89704 1.90392 1.92068 1.86131 1.96674 1.90907 1.90619 1.91157 1.91041 1.85660 1.92851 1.94017 1.90728 1.88696 1.90822 1.89207 2.16244 2.14114 1.97957 1.93791 1.94477 1.93678 1.88147 1.87858 1.88162 2.14623 2.04888 2.08807 2.08111 2.08314 2.11893 2.10418 2.08992 2.08909 2.07934 2.06852 2.13532 2.11786 2.09968 2.06565 2.09580 2.10544 2.08194 2.13733 1.95744 2.18841 1.86416 1.89188 1.89139 1.96503 1.96482 1.88416 1.93646 1.93647 1.91569 1.89297 1.89044 1.89057 -0.00054 3.14097 3.13588 1.01435 -1.02628 2.91636 -1.27514 0.81113 0.58719 2.67887 -1.51804 -3.08002 1.11123 -0.94274 -0.75698 -2.84892 1.38030 -0.00130 3.13120 3.14013 -0.01056 -0.00520 3.13817 3.13657 -0.00325 -1.00693 -3.10208 1.09345 -3.10770 1.08033 -1.00732 1.12619 -0.96896 -3.05661 -1.27540 1.87517 0.82980 -2.30282 2.88628 -0.24634 3.10713 0.98497 -1.04046 -1.08576 3.07527 1.04984 0.93931 -1.18284 3.07491 3.13857 -1.01397 1.01145 -1.02006 1.11058 3.13600 1.01628 -3.13626 -1.11084 1.04811 -3.13749 -1.04049 -1.08112 1.01646 3.11346 -3.11034 -1.01276 1.08425 -3.13712 0.00521 0.00266 -3.13820 3.13766 -0.00326 -0.00221 3.14005 -0.00107 3.14082 3.13977 -0.00152 0.00013 -3.14131 3.14105 -0.00039 -0.00100 3.14030 3.14115 -0.00074 0.00147 -3.14028 -3.14070 0.00074 3.14034 -0.00134 -0.00068 3.14082 -1.05423 1.05135 3.14024 1.02034 3.12591 -1.06838 -3.12808 -1.02251 1.06638 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.001978 0.000417 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.927555e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 14 14 15 15 16 16 16 17 18 20 20 20 21 21 21 11 19 20 19 6 7 27 11 13 36 10 11 22 8 23 24 9 25 26 12 28 29 30 31 32 33 34 35 14 15 17 37 18 38 17 18 19 39 40 21 41 42 43 44 45 1.2612 1.4021 1.4926 1.2579 1.4699 1.4735 1.0268 1.4011 1.4189 1.0241 1.541 1.5566 1.1263 1.5408 1.1085 1.1235 1.5451 1.1116 1.107 1.5439 1.1093 1.109 1.1061 1.1036 1.1027 1.1065 1.1053 1.1061 1.4232 1.4242 1.406 1.091 1.4036 1.0977 1.4188 1.4199 1.4866 1.095 1.0932 1.5254 1.1052 1.1053 1.1036 1.1036 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 6 6 7 11 11 13 4 4 4 10 10 11 4 4 4 8 8 23 7 7 7 9 9 25 8 8 8 12 12 28 6 6 6 30 30 31 1 1 5 9 9 9 33 33 34 5 5 14 13 13 17 13 13 18 17 17 18 14 14 16 15 15 16 2 2 3 2 2 2 21 21 41 20 20 20 43 43 44 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 7 27 27 13 36 36 10 11 22 11 22 22 8 23 24 23 24 24 9 25 26 25 26 26 12 28 29 28 29 29 30 31 32 31 32 32 5 6 6 33 34 35 34 35 35 14 15 15 17 37 37 18 38 38 18 19 19 16 39 39 16 40 40 3 16 16 21 41 42 41 42 42 43 44 45 44 45 45 115.6209 116.9479 112.4169 113.2035 129.1332 115.2631 115.6037 110.1463 109.735 111.3447 108.8721 108.6646 108.0152 111.1089 108.7509 112.1796 108.9077 109.1261 106.6204 112.8492 109.3292 108.6928 109.0864 110.0471 106.6446 112.686 109.3813 109.2171 109.5244 109.4585 106.3754 110.4962 111.1635 109.2793 108.1149 109.3333 108.4067 123.8983 122.6786 113.4209 111.0343 111.4275 110.9694 107.8002 107.6346 107.8086 122.9698 117.3926 119.6375 119.2392 119.3555 121.4053 120.5606 119.7435 119.696 119.1372 118.5177 122.345 121.3446 120.3025 118.353 120.0808 120.6324 119.2868 122.4599 112.1538 125.3864 106.808 108.3959 108.3684 112.588 112.5764 107.955 110.9511 110.9513 109.761 108.4591 108.314 108.3219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 20 20 19 19 19 7 7 7 27 27 27 6 6 6 27 27 27 13 13 36 36 11 11 36 36 4 4 4 11 11 11 22 22 22 4 4 10 10 22 22 4 4 4 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 28 28 28 29 29 29 5 5 15 15 5 5 14 14 13 13 37 37 13 13 38 38 18 18 19 19 17 17 19 19 17 17 18 18 2 2 2 41 41 41 42 42 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 19 19 20 20 20 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 3 16 21 41 42 10 11 22 10 11 22 8 23 24 8 23 24 1 6 1 6 14 15 14 15 30 31 32 30 31 32 30 31 32 1 5 1 5 1 5 9 25 26 9 25 26 9 25 26 12 28 29 12 28 29 12 28 29 33 34 35 33 34 35 33 34 35 17 37 17 37 18 38 18 38 16 39 16 39 16 40 16 40 14 39 14 39 15 40 15 40 2 3 2 3 43 44 45 43 44 45 43 44 -0.0321 179.9637 179.6746 58.1198 -58.7999 167.0834 -73.0722 46.4628 33.6245 153.4689 -86.9961 -176.4798 63.6608 -54.0231 -43.3722 -163.2316 79.0845 -0.0744 179.4053 179.9151 -0.6052 -0.3037 179.7973 179.7067 -0.1922 -57.6923 -177.736 62.6515 -178.0579 61.8984 -57.714 64.5258 -55.5179 -175.1303 -73.0845 107.4286 47.5345 -131.9524 165.3622 -14.1247 178.0154 56.4255 -59.6228 -62.2185 176.1916 60.1433 53.8083 -67.7816 176.1702 179.8213 -58.1023 57.9458 -58.4515 63.6249 179.673 58.2221 -179.7015 -63.6534 60.0556 -179.7617 -59.6123 -61.94 58.2427 178.392 -178.2055 -58.0229 62.1265 -179.7431 0.2998 0.1537 -179.8034 179.7754 -0.1867 -0.1271 179.9108 -0.0625 179.9541 179.8937 -0.0897 0.0065 -179.9843 179.9687 -0.0221 -0.0572 179.9265 179.9742 -0.0421 0.0852 -179.9238 -179.9475 0.0435 179.9164 -0.088 -0.0511 179.9445 -60.4031 60.2373 179.9221 58.4601 179.1005 -61.2148 -179.2259 -58.5854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.1827999999999 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4.711596 6.286013 6.648389 4.300559 4.576885 4.882130 7.321640 7.064569 6.494613 6.585683 6.304313 6.712386 5.821453 6.581768 8.934138 8.668029 8.725735 2.299133 4.351811 0.000000 4.734071 4.046371 2.560765 7.393274 4.664644 6.727792 7.495100 8.599459 9.113608 7.425940 5.176642 10.364522 3.438981 2.174778 3.909163 2.165091 1.095017 3.431480 2.670625 5.046402 6.392251 7.081868 6.564267 7.925341 9.507333 8.389767 8.353530 9.491831 8.381204 8.510998 7.261069 7.281172 11.155593 10.851992 10.219528 5.499599 2.527085 5.006898 0.000000 6.435992 2.415042 4.023117 7.786315 4.602664 7.024708 7.378308 8.642753 8.696317 8.120355 5.933954 10.125851 3.450171 3.934950 2.174532 2.174836 3.436078 1.093180 2.766643 3.824327 4.158763 6.691748 6.542659 7.188798 9.501419 8.958228 8.756554 8.576782 7.976020 8.974687 7.869465 8.553584 10.887834 10.341804 10.416936 4.635215 5.025891 2.504414 4.328183 0.000000 9.318103 2.119092 2.670411 11.299447 8.246975 10.692419 10.893110 11.926695 11.863895 11.699866 9.310067 13.075516 6.852035 6.413993 6.121586 4.078815 5.103845 4.743982 2.699776 1.105241 2.200766 10.647831 9.869164 10.975448 12.936381 11.949901 12.321974 11.987541 10.920399 12.691707 11.476731 11.835690 14.017296 13.173805 13.110002 8.618908 7.260714 6.800495 5.063489 4.419571 0.000000 9.321430 2.118746 2.679713 11.501470 8.245251 10.687691 11.276358 12.464337 12.569602 11.529330 9.310034 13.886534 6.852023 6.417309 6.119627 4.081024 5.108617 4.742374 2.704314 1.105252 2.200630 10.595604 10.324957 11.312447 13.405926 12.529859 12.498940 12.641606 11.714668 12.531922 11.143187 11.700733 14.756347 14.082679 13.964388 8.614541 7.265692 6.796699 5.071249 4.415674 1.787816 0.000000 10.101580 2.679353 4.655122 11.558413 8.498676 10.937211 10.969376 12.032117 11.777734 12.067309 9.772435 13.031649 7.246226 7.308346 6.108653 4.909417 6.260289 4.825424 4.005446 2.179082 1.103570 10.637984 10.031982 10.797114 12.986301 12.278099 12.554010 11.672498 10.881954 12.943074 11.825863 12.422130 13.928990 13.004283 13.268976 8.570593 8.327772 6.395714 6.626263 3.991148 2.549478 3.114922 0.000000 10.103108 2.677970 4.660052 11.754536 8.495222 10.930777 11.348879 12.564381 12.487745 11.900000 9.770702 13.844898 7.244520 7.309832 6.104843 4.909902 6.262962 4.822083 4.007591 2.179076 1.103559 10.583726 10.479696 11.138192 13.453084 12.842520 12.726241 12.342565 11.678473 12.784355 11.500148 12.291731 14.671985 13.924088 14.113533 8.564302 8.330771 6.389689 6.631265 3.984895 3.114993 2.550076 1.790788 0.000000 11.142667 3.395339 4.867055 12.901263 9.714213 12.183685 12.435276 13.546881 13.387554 13.195423 10.933947 14.655096 8.389223 8.253591 7.354837 5.791163 7.052340 5.991119 4.584062 2.165316 1.105347 11.933315 11.487086 12.315302 14.503008 13.733870 13.902557 13.326999 12.489478 14.121455 12.862107 13.493893 15.556319 14.671360 14.840073 9.877217 9.215263 7.753700 7.209343 5.262539 2.549557 2.548656 1.790603 1.790683 0.000000 0.4772378 0.0944075 0.0846932 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= 239 239 239 239 239 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 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 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 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 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 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= 11710 LenP2D= 35768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 5.82D-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= 244 244 244 244 244 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -957.507774476275 -957.388645175185 0.119129301091 -957.823568800657 -0.434923625472 -957.822704443226 0.000864357431 -957.967764550599 -0.145060107373 -958.035283110054 -0.067518559455 -958.036315632326 -0.001032522272 -958.037129972112 -0.000814339786 -958.037181789857 -0.000051817745 -958.037144445878 0.000037343979 -958.037145868804 -0.000001422926 -958.037145877714 -0.000000008910 -958.037147818132 -0.000001940418 -958.037147997232 -0.000000179100 -958.037148003693 -0.000000006461 -958.037148003808 -0.000000000114 -958.037148003869 -0.000000000061 -958.037148003838 0.000000000031 -958.037148004 18 9.546894800807e+02 -5.408976759385e+03 1.908997125789e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221428 IEndB= 221428 NGot= 402653184 MDV= 402515219 LenX= 402515219 LenY= 402448214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.12063867e-01 -1.03220791e+00 2.35087188e+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 45 8 8 8 7 7 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 0.007611908 0.017374707 -0.038032841 -0.005370629 -0.010150998 0.019177820 0.013420759 0.014364789 -0.023900986 -0.001720091 -0.003440148 0.002875080 0.014819793 0.002441051 0.000621016 -0.012999740 -0.005306547 -0.012956749 -0.011253258 0.008828095 -0.009354336 0.006246556 0.004551103 0.003813741 -0.002738534 -0.001718802 -0.002691142 0.007843110 -0.008269442 -0.004125876 -0.002178208 -0.017160310 0.035736875 -0.002330557 0.005484731 0.001791934 -0.024373531 -0.005493585 -0.004774199 0.009373050 0.012934266 -0.023006461 0.006014523 -0.003215599 0.010588883 0.007860267 0.000641495 0.003120047 -0.007023149 0.000442899 -0.004763701 -0.008295171 -0.010034510 0.017438712 -0.010048326 -0.002340007 -0.000519162 0.025401317 0.007100099 -0.000776000 -0.005585973 -0.004393904 0.006397951 0.005554441 0.001144023 0.015933476 0.006336387 0.001409602 -0.002462431 0.000021609 0.001884653 0.015992642 -0.006872203 -0.004918581 0.000295244 0.001715300 -0.000738140 -0.005525282 -0.008443829 -0.006019308 -0.003518012 0.000482402 -0.001548710 0.008272481 0.007331342 0.003014615 0.000268616 -0.005498102 -0.001841756 0.003540165 0.004173804 -0.005100556 0.002479041 -0.001370557 0.001961921 -0.005115782 -0.006726985 -0.003184460 -0.000186128 -0.003090065 0.007174243 0.002245822 -0.000051353 0.001633511 -0.006894647 -0.004871746 -0.001844132 0.003966342 -0.010967317 -0.003542744 0.001413464 -0.002388245 -0.003281965 0.005821046 0.004776325 0.002547000 -0.002884368 0.006639133 0.002197487 -0.001004218 0.000206193 0.006371099 -0.005365788 0.001819544 0.000252545 -0.008202959 -0.001100667 0.004165475 0.005222650 0.001714137 -0.006534177 0.000345090 0.005936335 0.002158970 -0.001297070 0.038032841 0.009013256 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -958.059369876806 -958.059376537086 -0.000006660280 -958.059376541072 -0.000000003986 -958.059376544432 -0.000000003360 -958.059376551551 -0.000000007119 -958.059376551964 -0.000000000412 -958.059376552008 -0.000000000044 -958.059376552022 -0.000000000015 -958.059376552 8 9.532937904767e+02 -5.368603864574e+03 1.889626022517e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221428 IEndB= 221428 NGot= 402653184 MDV= 402515219 LenX= 402515219 LenY= 402448214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.798321 -18.750616 -18.745671 -14.054771 -13.987001 -10.021024 -10.009680 -9.968659 -9.953195 -9.950402 -9.923756 -9.922990 -9.921097 -9.919333 -9.914172 -9.908015 -9.895824 -9.895109 -9.894896 -9.894080 -9.883965 -0.997791 -0.960188 -0.920071 -0.874908 -0.834076 -0.785221 -0.725327 -0.713112 -0.695554 -0.688374 -0.682262 -0.635015 -0.621069 -0.585569 -0.572284 -0.562606 -0.552747 -0.526144 -0.519986 -0.510269 -0.494025 -0.466375 -0.453285 -0.438979 -0.431421 -0.423199 -0.417939 -0.413156 -0.401496 -0.390114 -0.385187 -0.383841 -0.377208 -0.373343 -0.367960 -0.367194 -0.361439 -0.350304 -0.345284 -0.341754 -0.336133 -0.332125 -0.326975 -0.323858 -0.314173 -0.312932 -0.308955 -0.295331 -0.294429 -0.288574 -0.282944 -0.274350 -0.250519 -0.236692 -0.221700 -0.213589 -0.208050 -0.173880 -0.084816 -0.046286 -0.035477 0.019189 0.032841 0.058642 0.066762 0.084572 0.088727 0.090255 0.091946 0.097602 0.107899 0.108819 0.114264 0.120555 0.127358 0.134496 0.139298 0.145460 0.148508 0.152140 0.156053 0.160847 0.164436 0.169158 0.171435 0.175410 0.176116 0.179614 0.180481 0.186002 0.186385 0.191115 0.196040 0.202861 0.206032 0.206150 0.215178 0.217029 0.228589 0.236851 0.241356 0.246463 0.251390 0.264855 0.269025 0.270843 0.271357 0.272528 0.276231 0.282919 0.288112 0.292037 0.296294 0.301646 0.310781 0.312743 0.315965 0.321999 0.326395 0.331644 0.340934 0.347661 0.350153 0.359332 0.360991 0.372502 0.373601 0.378105 0.382543 0.384650 0.395349 0.397653 0.414381 0.417853 0.425212 0.438341 0.441826 0.445619 0.450214 0.463661 0.471865 0.479777 0.492559 0.495142 0.500538 0.509629 0.519419 0.528919 0.538758 0.545968 0.584419 0.613455 0.620801 0.623894 0.651098 0.654412 0.682219 0.699900 0.712896 0.723264 0.729098 0.766374 0.783878 0.794607 0.807475 0.812641 0.834590 0.840715 0.842585 0.848467 0.862101 0.868183 0.884465 0.914612 0.926937 0.930366 0.953131 0.955375 0.968011 0.977760 0.978651 0.983219 0.993047 1.009288 1.028190 1.038542 1.045838 1.050010 1.065259 1.079157 1.081376 1.081423 1.085875 1.087267 1.100271 1.114123 1.132351 1.149723 1.163738 1.183893 1.194357 1.208292 1.223051 1.233838 1.261847 1.265536 1.299564 1.320385 1.376390 1.399804 1.441615 1.488582 1.566985 1.676739 1.734599 1.761129 22.278280 22.438379 22.487826 22.496670 22.509841 22.568081 22.580997 22.582633 22.600370 22.618559 22.631081 22.646838 22.659749 22.665206 22.721979 22.776300 31.490566 31.522447 41.521672 41.561768 41.563437 29.115767 29.117182 29.116888 22.044243 22.048498 15.956200 15.956949 15.956901 15.959777 15.958674 15.958962 15.953452 15.954353 15.954576 15.954218 15.954029 15.959136 15.957735 15.956604 15.956163 15.957745 2.477480 2.448995 2.805163 2.114057 1.753642 1.568759 1.420348 1.589087 1.545718 1.588203 1.566015 1.487871 1.604175 1.602265 1.453779 1.469219 1.555761 1.492734 1.430061 1.640583 1.282667 1.614815 1.195210 1.311315 1.113519 1.157827 1.058965 1.637990 1.310092 1.928861 1.309514 1.320041 1.099243 1.313730 1.333978 1.422725 1.817198 1.258136 1.258806 1.365198 1.472509 1.306407 1.233672 1.241420 1.343160 1.446990 1.151435 2.065673 1.194657 1.434159 1.045874 1.693574 2.171149 1.231690 2.450454 2.309772 1.673395 1.709111 1.873359 1.391554 2.195694 2.019617 1.261018 2.207223 1.161604 1.019089 1.301529 1.122021 1.151059 1.195720 1.126789 1.819022 1.103842 1.254409 1.832808 1.156557 1.168582 1.266908 1.487718 1.242129 1.337121 1.368096 1.090348 1.196110 1.263169 0.991762 1.695998 1.286107 1.289560 1.176287 1.300845 1.221519 1.241464 1.627528 1.594417 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13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13252 0.85917 0.97510 0.85772 1.28811 1.04825 1.04219 0.43182 0.38324 0.20955 1.13240 0.85928 0.94940 0.90350 1.03412 1.23369 1.14637 0.24145 0.44577 0.34690 1.13253 0.85916 0.97453 0.85895 1.23530 1.04799 1.09268 0.39521 0.39102 0.27200 1.15929 0.83108 0.82665 0.76371 0.92644 0.92981 1.20540 0.12187 0.10056 0.44378 1.15916 0.83106 0.82542 0.75460 0.98940 1.13394 0.99190 0.15742 0.44988 0.16159 1.17436 0.81406 0.72871 0.59560 0.83699 0.85080 0.90338 0.09090 0.03010 0.16735 1.17434 0.81425 0.73153 0.62125 0.92036 0.82277 0.88345 0.16535 0.05144 0.15641 1.17430 0.81423 0.72504 0.62007 0.87529 0.86864 0.91283 0.11716 0.09313 0.17884 1.17430 0.81431 0.72447 0.60522 0.88870 0.86403 0.89826 0.12911 0.08314 0.16104 1.17423 0.81430 0.72403 0.71145 0.91062 0.86954 0.93475 0.21720 0.16392 0.21900 1.17458 0.81399 0.79074 0.26906 0.87674 0.73972 0.84944 0.07104 0.15871 0.02921 1.17426 0.81437 0.72501 0.68511 0.88445 0.89855 0.91710 0.16997 0.19198 0.22795 1.17442 0.81408 0.76889 0.30461 0.81247 0.79346 0.95704 -0.07618 0.16562 -0.21375 1.17434 0.81405 0.75040 0.56278 0.91997 0.78192 0.92663 0.06759 0.22186 0.12505 1.17433 0.81409 0.74522 0.55592 0.91100 0.80727 0.91314 0.13674 0.25182 0.13959 1.17432 0.81393 0.75155 0.46779 0.87770 0.81724 0.92543 -0.03511 0.20928 -0.23824 1.17441 0.81396 0.75401 0.58386 0.90843 0.74380 0.95012 0.07522 0.20491 0.14628 1.17440 0.81400 0.75422 0.56169 0.91194 0.75502 0.93886 0.07202 0.20838 0.12968 1.17461 0.81384 0.80312 0.23772 0.89407 0.74911 0.80789 0.07300 0.16704 0.10067 1.17444 0.81422 0.75044 0.59694 0.68944 0.94877 0.93599 0.04735 0.18253 0.07945 1.17422 0.81436 0.72603 0.68200 0.91857 0.93152 0.86960 0.20230 0.22593 0.13117 0.51527 0.30229 0.51641 0.26442 0.51216 0.32315 0.51278 0.31352 0.51140 0.26699 0.50365 0.23664 0.51403 0.29628 0.51348 0.28929 0.51030 0.28183 0.50955 0.26714 0.50464 0.22781 0.51081 0.28114 0.51118 0.27183 0.51054 0.27510 0.49578 0.20292 0.50458 0.18403 0.51521 0.26219 0.50991 0.21960 0.51186 0.21818 0.51283 0.25818 0.51290 0.25831 0.50892 0.26253 0.50892 0.26252 0.50742 0.28037 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 N N 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 -0.227644 -0.292876 -0.259372 -0.308583 -0.454378 -0.192258 -0.341159 -0.379522 -0.342587 -0.739051 0.226778 -0.688749 0.499327 -0.344586 -0.449124 0.236122 -0.355005 -0.320202 0.178930 -0.219563 -0.675685 0.182437 0.219172 0.164696 0.173701 0.221610 0.259708 0.189686 0.197237 0.207871 0.223301 0.267554 0.208045 0.216986 0.214357 0.301294 0.311391 0.222597 0.270487 0.269951 0.228995 0.228786 0.228553 0.228559 0.212212 0.00000 -8.23726306e-01 -5.27641296e-02 2.41213627e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0937 -0.1341 6.1310 6.4801 -107.7212 -123.5207 -132.6651 6.9411 2.6079 -3.6275 13.5811 -2.2184 -11.3628 6.9411 2.6079 -3.6275 92.4771 29.1060 21.1810 8.3731 22.7494 96.9660 17.7816 15.5404 6.4517 20.6539 -12190.4831 -2164.9808 -1003.5120 213.5584 337.3140 -105.1840 -315.4697 3.0382 -332.5630 -2517.4005 -2609.0903 -549.5079 -61.3401 -5.2133 -98.3454 0 -958.0593766 4.391E-9 2.03E-6 10.0972443,-1.6493054,-8.4479389,5.1605324,1.9389447,-2.6969545 C01 [X(C16H24N2O3)] -0.8237263 -0.0527641 2.4121363 @ -0.000000745 -0.000000467 -0.000000817 0.000005331 -0.000001434 0.000007085 -0.000000245 0.000000888 0.000001576 0.000001274 -0.000003979 -0.000006737 -0.000001306 0.000001568 -0.000001735 0.000000240 0.000003112 0.000000277 0.000003699 0.000007280 0.000006479 -0.000001841 0.000000466 0.000000952 0.000000099 -0.000000088 0.000000015 0.000000141 -0.000004445 -0.000002520 -0.000000155 -0.000000919 0.000003018 -0.000000130 0.000000660 0.000000373 -0.000001502 0.000000156 0.000000424 0.000002157 0.000002236 -0.000002246 0.000001836 -0.000000162 -0.000000131 0.000001338 0.000000096 0.000000285 -0.000000885 -0.000002828 0.000001008 -0.000002236 -0.000000085 0.000000893 -0.000005540 -0.000001435 -0.000010136 -0.000002999 0.000000148 -0.000000186 -0.000000477 -0.000000855 -0.000000398 0.000000959 -0.000000813 0.000003247 -0.000002276 -0.000000336 -0.000000959 -0.000000088 -0.000001796 -0.000000865 0.000000266 0.000001151 0.000000570 0.000000935 0.000000349 -0.000000237 -0.000001631 0.000000815 0.000001175 0.000001037 0.000000207 0.000000224 -0.000000071 0.000000123 -0.000000889 0.000000144 0.000002284 0.000001188 -0.000000504 0.000001162 0.000001119 -0.000000526 0.000000572 0.000001272 0.000000498 0.000000526 -0.000000031 0.000000746 -0.000000196 0.000000073 0.000000169 0.000000645 -0.000000009 -0.000000703 -0.000000408 0.000000804 -0.000000520 -0.000001596 0.000000536 0.000000118 -0.000000175 -0.000000088 -0.000000111 0.000000516 -0.000000219 0.000000873 -0.000000063 -0.000000507 0.000000680 -0.000000882 -0.000001283 0.000000541 -0.000000867 -0.000000456 0.000000574 -0.000000382 -0.000000853 0.000000402 -0.000000245 -0.000000665 0.000000434 -0.000000501 -0.000000629 268.1827999999999 AuxInfo=1/0/N:12,21,10,9,20,8,17,18,14,15,7,6,16,13,11,19,4,5,1,3,2/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:45O1OO1NNCCCCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s7;s8;s6;s1s5s6;s9;s5;s13;s13;;s14s16;s15s16;s2s3s16;s2;s20;s6;s7;s7;s8;s8;s4;s9;s9;s10;s10;s10;s12;s12;s12;s5;s14;s15;s17;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000056560 EM64L-G09RevD.01 7-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C16H24N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.1827999999999 0 1 AuxInfo=1/0/N:12,21,10,9,20,8,17,18,14,15,7,6,16,13,11,19,4,5,1,3,2/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:45O1OO1NNCCCCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s7;s8;s6;s1s5s6;s9;s5;s13;s13;;s14s16;s15s16;s2s3s16;s2;s20;s6;s7;s7;s8;s8;s4;s9;s9;s10;s10;s10;s12;s12;s12;s5;s14;s15;s17;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22749.inp" -scrdir="/scratch/" chk=000056560-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000056560 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 14 14 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 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 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 2 2 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| 0.000216 0.000036 0.086946 0.025733 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.166210e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1567.6246778707 258 600 258 79 79 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 0 268.1827999999999 AuxInfo=1/0/N:12,21,10,9,20,8,17,18,14,15,7,6,16,13,11,19,4,5,1,3,2/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:45O1OO1NNCCCCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s7;s8;s6;s1s5s6;s9;s5;s13;s13;;s14s16;s15s16;s2s3s16;s2;s20;s6;s7;s7;s8;s8;s4;s9;s9;s10;s10;s10;s12;s12;s12;s5;s14;s15;s17;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.748409 0.000000 7.151343 2.332655 0.000000 3.108226 9.630256 9.561162 0.000000 2.350513 6.422737 6.538682 3.382979 0.000000 2.476655 8.895213 8.869347 1.469933 2.473884 0.000000 3.908717 9.291983 9.437767 1.473525 3.537103 2.509011 0.000000 5.053037 10.467857 10.543039 2.486135 5.009819 3.847597 1.540846 0.000000 6.190189 10.516424 10.793408 3.868624 5.757030 5.075580 2.571093 1.545111 0.000000 2.940902 9.883562 9.684027 2.468935 3.620528 1.540982 3.826656 4.927575 6.309776 0.000000 1.261217 7.582453 7.373610 2.475703 1.401118 1.556637 3.137641 4.510285 5.573690 2.519827 0.000000 7.426931 11.851970 12.049473 5.057128 7.235144 6.393541 3.948654 2.571185 1.543880 7.486697 6.940152 0.000000 3.000542 5.052894 5.134586 4.682348 1.418949 3.859451 4.679913 6.056024 6.615609 4.895866 2.546772 8.072011 0.000000 2.924110 4.860217 4.306510 5.346584 2.497407 4.606613 5.490632 6.732944 7.362494 5.429959 3.079626 8.717415 1.423239 0.000000 4.400823 4.180340 4.885378 5.660415 2.429288 4.856827 5.404831 6.769763 7.074264 5.973753 3.779100 8.561374 1.424233 2.461467 0.000000 5.361697 2.397492 2.440880 7.433525 4.256947 6.687286 7.266156 8.489193 8.773528 7.628458 5.286265 10.142214 2.839407 2.462772 2.446223 0.000000 4.281602 3.705263 2.900826 6.712125 3.761722 5.995167 6.736591 7.924862 8.400590 6.812172 4.480834 9.725994 2.440786 1.406029 2.814344 1.418784 0.000000 5.399043 2.776790 3.714825 6.966805 3.725751 6.192729 6.670947 7.958771 8.153328 7.254182 4.990841 9.589226 2.455846 2.841821 1.403557 1.419933 2.447645 0.000000 6.727120 1.402120 1.257853 8.890989 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4.175867 5.099665 6.560656 1.102670 2.723287 7.628594 5.179474 5.439554 6.411538 7.791734 6.809872 7.607878 9.197711 11.543402 12.450871 3.093197 4.497041 4.723808 5.137198 5.011766 2.781100 6.883947 6.801272 1.801905 1.789538 0.000000 7.867206 12.709673 12.924617 5.212589 7.741761 6.582633 4.274724 2.839916 2.198669 7.526218 7.345074 1.106477 8.709003 9.408319 9.234134 10.942131 10.496313 10.343023 12.215248 14.045682 14.543371 6.737674 4.816904 4.459648 2.614008 3.173865 5.027610 2.547169 3.107556 7.298361 8.530586 7.697066 0.000000 8.265181 12.036828 12.358501 5.997280 7.877074 7.263734 4.767460 3.534745 2.202759 8.439252 7.735347 1.105326 8.609489 9.285918 8.953124 10.495778 10.197260 9.898892 11.645018 13.284379 13.707369 7.355738 4.948557 4.893886 3.815504 3.826490 6.093077 2.528724 2.526172 8.393556 9.377249 8.629164 1.787117 0.000000 7.333564 11.987645 11.981682 5.222538 7.445568 6.612139 4.269316 2.835283 2.197550 7.636196 7.031064 1.106084 8.221064 8.695677 8.832498 10.212567 9.682687 9.807087 11.397124 13.257322 13.868438 6.968948 4.454512 4.785730 3.161894 2.623489 5.269903 3.107542 2.546067 7.638699 8.649274 7.619085 1.785844 1.786894 0.000000 3.217471 6.714778 7.147472 3.399080 1.024056 2.507742 3.359389 4.879312 5.511767 3.758143 2.058280 7.037807 2.077977 3.381195 2.539762 4.759189 4.518715 3.940460 6.227858 8.207317 8.779095 2.072492 2.991955 3.163054 5.462818 5.337344 4.266310 5.402745 5.283510 4.462258 3.785873 4.406086 7.486024 7.627378 7.397387 0.000000 2.206986 5.839381 4.977731 5.005757 2.740758 4.335353 5.362796 6.520632 7.320234 4.974680 2.786127 8.598445 2.176764 1.091002 3.446613 3.456876 2.183090 3.932733 4.679850 7.122787 8.260371 4.874129 4.595160 5.904207 7.311859 6.307991 5.918029 7.732491 6.801367 6.056829 4.948533 4.784585 9.244683 9.261428 8.473936 3.747436 0.000000 4.903756 4.821557 5.848093 5.588747 2.639565 4.800321 5.213234 6.593733 6.805215 5.981032 4.037097 8.322081 2.187414 3.455409 1.097742 3.439909 3.912085 2.168310 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9.310067 13.075516 6.852035 6.413993 6.121586 4.078814 5.103844 4.743982 2.699776 1.105241 2.200766 10.647831 9.869163 10.975447 12.936381 11.949901 12.321974 11.987542 10.920399 12.691706 11.476730 11.835689 14.017297 13.173805 13.110002 8.618908 7.260713 6.800495 5.063489 4.419571 0.000000 9.321429 2.118745 2.679713 11.501470 8.245251 10.687691 11.276358 12.464337 12.569601 11.529330 9.310034 13.886533 6.852023 6.417309 6.119627 4.081024 5.108616 4.742374 2.704313 1.105252 2.200630 10.595604 10.324956 11.312447 13.405925 12.529859 12.498940 12.641607 11.714667 12.531921 11.143187 11.700733 14.756347 14.082678 13.964388 8.614541 7.265692 6.796699 5.071249 4.415674 1.787816 0.000000 10.101580 2.679354 4.655122 11.558414 8.498676 10.937212 10.969376 12.032117 11.777733 12.067310 9.772436 13.031650 7.246227 7.308347 6.108653 4.909417 6.260289 4.825425 4.005446 2.179082 1.103570 10.637985 10.031982 10.797114 12.986302 12.278099 12.554011 11.672499 10.881954 12.943074 11.825863 12.422130 13.928990 13.004283 13.268976 8.570593 8.327772 6.395714 6.626263 3.991148 2.549478 3.114922 0.000000 10.103108 2.677970 4.660052 11.754537 8.495221 10.930778 11.348879 12.564381 12.487745 11.900000 9.770703 13.844898 7.244521 7.309832 6.104844 4.909902 6.262962 4.822084 4.007591 2.179077 1.103559 10.583726 10.479695 11.138192 13.453084 12.842519 12.726242 12.342565 11.678473 12.784355 11.500148 12.291731 14.671986 13.924088 14.113534 8.564302 8.330770 6.389689 6.631265 3.984895 3.114993 2.550076 1.790788 0.000000 11.142666 3.395338 4.867054 12.901263 9.714212 12.183685 12.435276 13.546880 13.387553 13.195423 10.933947 14.655096 8.389222 8.253591 7.354837 5.791163 7.052339 5.991118 4.584061 2.165315 1.105347 11.933315 11.487085 12.315301 14.503007 13.733869 13.902556 13.326999 12.489478 14.121454 12.862106 13.493892 15.556319 14.671359 14.840073 9.877216 9.215261 7.753699 7.209343 5.262539 2.549557 2.548655 1.790603 1.790683 0.000000 C16H24N2O3 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 0 268.1827999999999 AuxInfo=1/0/N:12,21,10,9,20,8,17,18,14,15,7,6,16,13,11,19,4,5,1,3,2/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:45O1OO1NNCCCCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s7;s8;s6;s1s5s6;s9;s5;s13;s13;;s14s16;s15s16;s2s3s16;s2;s20;s6;s7;s7;s8;s8;s4;s9;s9;s10;s10;s10;s12;s12;s12;s5;s14;s15;s17;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4772379 0.0944075 0.0846932 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= 11710 LenP2D= 35768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 5.82D-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= 244 244 244 244 244 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -957.550576240771 -957.695279097716 -0.144702856946 -957.775509929939 -0.080230832223 -957.145480024188 0.630029905752 -958.017646241009 -0.872166216822 -958.051812768662 -0.034166527652 -958.058240527815 -0.006427759154 -958.059368663218 -0.001128135403 -958.059398183153 -0.000029519935 -958.059404428656 -0.000006245503 -958.059351365642 0.000053063014 -958.059351089678 0.000000275964 -958.059351638342 -0.000000548664 -958.059351698480 -0.000000060138 -958.059351714411 -0.000000015932 -958.059351715734 -0.000000001322 -958.059351715857 -0.000000000123 -958.059351715838 0.000000000019 -958.059351716 18 9.532939261713e+02 -5.368603923226e+03 1.889625967468e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072886. IVT= 221860 IEndB= 221860 NGot= 939524096 MDV= 381138071 LenX= 381138071 LenY= 381071066 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= 939523384 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566864352. 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= 1.41D-14 1.00D-09 XBig12= 5.56D+02 1.88D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 1.45D+02 2.23D+00. 135 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 4.60D-01 5.19D-02. 135 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 1.59D-04 1.15D-03. 74 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 2.11D-08 1.58D-05. 8 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 2.39D-12 1.55D-07. 2 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 8.76D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 624 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.107 -33.728 169.665 -8.022 -17.364 168.430 470.157 -66.833 261.547 -26.471 -70.080 352.793 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3406.800S Mon Aug 7 17:28:28 2017 -18.79833 -18.75062 -18.74568 -14.05477 -13.98701 -10.02103 -10.00967 -9.96866 -9.95319 -9.95040 -9.92375 -9.92299 -9.92110 -9.91933 -9.91417 -9.90801 -9.89582 -9.89510 -9.89490 -9.89407 -9.88396 -0.99779 -0.96019 -0.92007 -0.87491 -0.83408 -0.78522 -0.72532 -0.71311 -0.69555 -0.68837 -0.68226 -0.63501 -0.62107 -0.58557 -0.57228 -0.56260 -0.55275 -0.52614 -0.51999 -0.51027 -0.49403 -0.46638 -0.45329 -0.43898 -0.43142 -0.42320 -0.41793 -0.41316 -0.40150 -0.39012 -0.38519 -0.38384 -0.37720 -0.37334 -0.36796 -0.36719 -0.36144 -0.35031 -0.34528 -0.34175 -0.33613 -0.33212 -0.32697 -0.32386 -0.31417 -0.31293 -0.30895 -0.29533 -0.29443 -0.28857 -0.28294 -0.27435 -0.25052 -0.23669 -0.22170 -0.21359 -0.20805 -0.17389 -0.08482 -0.04629 -0.03548 0.01919 0.03285 0.05864 0.06676 0.08458 0.08873 0.09026 0.09195 0.09760 0.10789 0.10882 0.11428 0.12056 0.12735 0.13450 0.13931 0.14547 0.14851 0.15214 0.15605 0.16085 0.16443 0.16917 0.17145 0.17541 0.17611 0.17962 0.18050 0.18602 0.18639 0.19111 0.19604 0.20286 0.20603 0.20615 0.21518 0.21703 0.22859 0.23686 0.24138 0.24648 0.25142 0.26486 0.26902 0.27085 0.27136 0.27254 0.27626 0.28293 0.28811 0.29203 0.29629 0.30168 0.31079 0.31276 0.31597 0.32198 0.32640 0.33163 0.34096 0.34766 0.35016 0.35930 0.36100 0.37247 0.37361 0.37809 0.38254 0.38465 0.39532 0.39760 0.41438 0.41786 0.42522 0.43831 0.44181 0.44563 0.45021 0.46367 0.47189 0.47979 0.49255 0.49510 0.50054 0.50961 0.51939 0.52889 0.53874 0.54598 0.58440 0.61345 0.62085 0.62389 0.65110 0.65435 0.68220 0.69990 0.71285 0.72325 0.72910 0.76634 0.78387 0.79460 0.80748 0.81262 0.83455 0.84073 0.84258 0.84846 0.86212 0.86818 0.88445 0.91462 0.92694 0.93039 0.95314 0.95539 0.96802 0.97777 0.97866 0.98322 0.99305 1.00930 1.02818 1.03854 1.04584 1.05000 1.06526 1.07916 1.08138 1.08142 1.08588 1.08728 1.10027 1.11412 1.13233 1.14970 1.16374 1.18390 1.19439 1.20832 1.22306 1.23386 1.26185 1.26555 1.29959 1.32039 1.37638 1.39979 1.44160 1.48855 1.56698 1.67673 1.73461 1.76112 22.27828 22.43839 22.48782 22.49668 22.50985 22.56808 22.58100 22.58264 22.60038 22.61856 22.63109 22.64684 22.65975 22.66521 22.72198 22.77630 31.49056 31.52244 41.52167 41.56177 41.56343 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 N N 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 -0.227715 -0.292855 -0.259342 -0.308655 -0.454393 -0.192092 -0.341009 -0.379541 -0.342576 -0.739067 0.226956 -0.688659 0.499386 -0.344809 -0.449007 0.236116 -0.355078 -0.320173 0.178900 -0.219581 -0.675670 0.182396 0.219128 0.164622 0.173689 0.221595 0.259722 0.189670 0.197224 0.207876 0.223286 0.267562 0.208016 0.216966 0.214332 0.301289 0.311399 0.222561 0.270472 0.269952 0.229005 0.228786 0.228548 0.228559 0.212207 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 N N C C C C C C C C C C C C C C C C -0.227715 -0.292855 -0.259342 -0.048933 -0.153104 -0.009695 0.042742 0.015743 0.044319 -0.040343 0.226956 -0.049345 0.499386 -0.033409 -0.226446 0.236116 -0.084606 -0.050221 0.178900 0.238210 -0.006357 0.00000 8.12053978e-01 9.61310433e-01 -2.21725228e+00 3.13106730e+02 -3.37280248e+01 1.69665203e+02 -8.02165456e+00 -1.73637633e+01 1.68430195e+02 -9.3739 -8.0876 -2.8329 -0.0010 -0.0005 0.0007 6.8109 16.4928 28.3350 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 -5.6509 16.4120 28.0594 32.2984 46.5958 56.0612 67.0705 82.5466 88.6394 98.7654 113.2889 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