Gaussian 09 GINC-KIMIK2022 CBGUSER 000298132 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 308.2002999999998 0 1 AuxInfo=1/0/N:22,23,24,6,8,7,16,17,18,19,12,11,10,9,20,21,13,14,15,4,5,1,2,3/E:(1,2)(11,12)(17,18)(22,23)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:46OOOOO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s9;s1s12;s2s11;s3s13s14;s10;s10;s16;s17;s4s18;s5s19s20;s1;s2;s3;s6;s6;s7;s7;s8;s8;s11;s12;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25295.inp" -scrdir="/scratch/" chk=000298132.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000298132 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 16 16 17 17 18 18 19 19 20 22 22 22 23 23 23 24 24 24 13 22 14 23 15 24 20 46 21 7 8 25 26 9 27 28 10 29 30 11 12 16 17 14 31 13 32 15 15 18 33 19 34 20 35 21 36 21 37 38 39 40 41 42 43 44 45 1.3682 1.4517 1.3682 1.4518 1.3931 1.4579 1.37 1.0215 1.2291 1.5359 1.5355 1.109 1.1084 1.5058 1.1093 1.1095 1.5163 1.1091 1.1092 1.3986 1.3987 1.3603 1.4449 1.4068 1.0869 1.4068 1.0868 1.4138 1.4138 1.4298 1.1031 1.3494 1.1063 1.3545 1.1019 1.4502 1.1032 1.4969 1.0962 1.093 1.0957 1.0929 1.0962 1.0957 1.0935 1.0935 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 15 20 7 7 7 8 8 25 6 6 6 9 9 27 6 6 6 10 10 29 7 7 11 8 8 16 9 9 14 9 9 13 1 1 12 2 2 11 3 3 13 10 10 18 10 10 19 16 16 20 17 17 21 4 4 18 5 5 19 1 1 1 37 37 38 2 2 2 40 40 41 3 3 3 43 43 44 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 22 23 24 46 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 12 12 16 17 17 14 31 31 13 32 32 12 15 15 11 15 15 13 14 14 18 33 33 19 34 34 20 35 35 21 36 36 18 21 21 19 20 20 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 119.1734 119.166 112.3084 110.3009 111.3925 109.7991 109.7464 109.9421 110.2907 105.5042 110.3385 110.233 110.1962 110.3553 110.3276 105.283 110.815 110.2969 109.8321 110.3682 110.7271 104.6371 119.8363 119.8281 120.3225 117.888 114.5646 127.5433 119.795 121.4141 118.789 119.7931 121.4273 118.778 111.9569 127.129 120.9129 111.966 127.1203 120.9123 120.9337 120.9291 118.0972 129.6762 117.3323 112.9915 130.5154 113.5507 115.9339 128.0096 115.5571 116.4329 130.127 118.3204 111.5526 115.8223 112.7977 131.38 122.3496 114.9396 122.7095 101.9144 108.7572 111.3612 111.7326 111.7878 110.9369 108.7722 101.9041 111.3508 111.7347 110.9321 111.796 110.1516 110.1511 102.317 110.6676 111.635 111.635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 13 13 13 23 23 14 14 14 24 24 15 15 15 46 46 8 8 8 25 25 25 26 26 26 7 7 7 25 25 25 26 26 26 6 6 27 27 28 28 6 6 29 29 30 30 7 7 12 12 7 7 11 11 8 8 17 17 8 8 16 16 9 9 31 31 9 9 32 32 1 1 12 12 2 2 11 11 10 10 33 33 10 10 34 34 16 16 35 35 17 17 36 36 4 4 18 18 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 13 13 22 22 22 14 14 23 23 23 15 15 24 24 24 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 12 15 37 38 39 11 15 40 41 42 13 14 43 44 45 18 21 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 11 12 11 12 11 12 16 17 16 17 16 17 14 31 14 31 13 32 13 32 18 33 18 33 19 34 19 34 2 15 2 15 1 15 1 15 3 14 3 14 3 13 3 13 20 35 20 35 21 36 21 36 4 21 4 21 5 20 5 20 5 19 5 19 167.1147 -13.2889 -157.6262 84.2547 -38.2957 -167.0383 13.3781 -84.1821 157.6952 38.3657 -91.1583 91.1845 61.1821 -61.1711 -179.9944 -179.6023 0.4027 179.5501 57.4101 -58.3694 -58.4206 179.4394 63.6598 57.1156 -65.0244 179.1961 -179.4966 -56.9756 57.8464 58.5569 -178.922 -64.1001 -57.3761 65.145 179.9669 88.8337 -89.8557 -149.0984 32.2122 -33.1693 148.1414 -97.0287 82.2916 140.4917 -40.1879 25.1071 -155.5725 179.493 -1.0226 -1.8242 177.6602 -179.5005 0.9681 1.8166 -177.7147 -179.7552 0.2621 1.0244 -178.9583 178.8389 -1.1653 -1.9187 178.0771 179.0926 -1.2944 -0.4054 179.2077 -179.0652 1.3099 0.4786 -179.1464 -1.5851 176.1368 177.9786 -4.2995 1.5638 -176.1582 -177.9862 4.2918 0.6871 -179.549 -179.3296 0.4343 0.1986 -179.7895 -179.7971 0.2148 179.5798 -0.4263 -0.1823 179.8116 -178.7392 1.6934 1.2496 -178.3178 -0.9174 178.6796 179.0885 -1.3145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 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= 17766 NPrTT= 90670 LenC2= 13754 LenP2D= 42362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.38D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 66 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00260 0.00292 0.00326 0.00468 0.00514 0.00659 0.00763 0.00872 0.01123 0.01226 0.01497 0.01666 0.01790 0.01879 0.01996 0.02005 0.02034 0.02051 0.02064 0.02097 0.02146 0.02165 0.02209 0.02259 0.02304 0.02394 0.02627 0.03016 0.03284 0.03597 0.04077 0.04131 0.04765 0.05357 0.05388 0.06241 0.07955 0.09002 0.09157 0.09744 0.10056 0.10076 0.10466 0.10571 0.10625 0.11953 0.12628 0.12829 0.13051 0.14108 0.15122 0.15471 0.15851 0.15881 0.15941 0.15994 0.16007 0.16027 0.16063 0.16094 0.16164 0.16228 0.16861 0.17087 0.18634 0.19386 0.20517 0.21929 0.21961 0.22060 0.22682 0.23102 0.23261 0.23547 0.23857 0.24212 0.24640 0.24833 0.25052 0.25247 0.26058 0.26614 0.28434 0.28913 0.29445 0.30467 0.30839 0.32063 0.32614 0.32688 0.32703 0.32719 0.32742 0.32798 0.32999 0.33335 0.33346 0.33480 0.33803 0.34111 0.34119 0.34177 0.34193 0.34282 0.34370 0.34527 0.34565 0.35001 0.35190 0.35219 0.36649 0.38209 0.38522 0.38864 0.39467 0.40296 0.41009 0.41708 0.43579 0.44465 0.45172 0.45604 0.46618 0.47798 0.49730 0.50730 0.52412 0.52812 0.54251 0.60514 0.76125 RFO step: Lambda=-1.94585043D-09. 1 2 0.00029591 0.00000005 0.00000003 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 R46 R47 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 2.67357 2.79965 2.65868 2.79669 2.68070 2.80587 2.59639 1.94097 2.46301 2.93575 2.93800 2.09255 2.09343 2.87567 2.09326 2.09400 2.88469 2.09496 2.09166 2.67459 2.67634 2.65848 2.71335 2.67167 2.06999 2.66497 2.06965 2.68981 2.69017 2.68760 2.07742 2.63627 2.07976 2.63726 2.07346 2.72420 2.07476 2.81386 2.08004 2.08666 2.09140 2.08271 2.07999 2.09243 2.08806 2.08910 2.08043 2.01128 2.04488 1.97600 1.80590 1.95709 1.91251 1.90888 1.91061 1.91599 1.85602 1.96423 1.89751 1.89488 1.91972 1.91981 1.86478 1.96254 1.89321 1.89726 1.92196 1.92359 1.86222 2.10183 2.10703 2.07337 2.06462 2.03318 2.18493 2.11526 2.11368 2.05406 2.10390 2.11735 2.06193 2.05787 2.11634 2.10608 2.03872 2.14860 2.09232 2.11381 2.09539 2.07392 2.27653 2.01430 1.99235 2.29495 1.99415 1.99406 2.25071 2.03534 1.99714 2.27691 2.04173 1.96455 2.07257 1.93899 2.27162 2.13682 1.99407 2.15230 1.83783 1.93672 1.91988 1.93107 1.91738 1.91956 1.93619 1.83196 1.91989 1.93504 1.92239 1.91659 1.92570 1.92057 1.84243 1.92335 1.92821 1.92218 2.12719 -1.09562 3.10555 1.01551 -1.11262 -2.28721 0.94503 -1.03259 -3.12360 1.09877 -1.23571 1.89350 1.04264 -1.08342 3.12613 -3.14025 -0.00063 -3.12974 1.02228 -1.00031 -1.00439 -3.13555 1.12504 1.02379 -1.10737 -3.12996 -3.12554 -0.99566 1.02287 1.03121 -3.12210 -1.10357 -0.99995 1.12993 -3.13473 1.46091 -1.63318 -2.70373 0.48538 -0.65434 2.53476 -1.73475 1.37626 2.43495 -0.73723 0.38508 -2.78710 -3.12431 0.03817 -0.02932 3.13316 3.11373 -0.03217 0.01888 -3.12702 3.10300 -0.03860 -0.00510 3.13648 -3.10668 0.04282 0.00196 -3.13172 -3.05785 -0.00383 0.06354 3.11756 3.08558 0.02470 -0.05184 -3.11272 0.01376 -3.11559 3.07191 -0.05745 -0.03435 3.09513 -3.08263 0.04686 0.00134 3.14100 -3.14024 -0.00058 0.00521 -3.13518 3.13889 -0.00150 3.14119 0.00200 0.00150 -3.13768 3.13850 -0.00658 -0.00426 3.13384 0.00040 -3.13796 3.13973 0.00137 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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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0.00003 0.00001 0.00002 0.00003 0.00001 0.00002 0.00003 0.00001 0.00002 -0.00010 -0.00009 -0.00009 -0.00011 -0.00009 -0.00009 -0.00008 -0.00006 -0.00006 0.00023 0.00022 0.00026 0.00026 0.00024 0.00024 0.00011 0.00008 0.00011 0.00008 0.00010 0.00007 0.00002 0.00005 0.00002 0.00005 -0.00004 -0.00001 -0.00004 -0.00001 -0.00003 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00004 0.00004 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00006 -0.00003 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00003 -0.00003 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00001 0.00002 0.00002 0.00005 -0.00001 0.00005 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00004 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00004 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00010 0.00010 -0.00003 -0.00005 -0.00003 0.00001 0.00002 0.00012 0.00015 0.00015 0.00029 0.00033 0.00021 0.00021 0.00022 0.00008 0.00009 0.00006 0.00004 0.00006 0.00005 0.00003 0.00005 0.00006 0.00003 0.00005 -0.00012 -0.00010 -0.00010 -0.00012 -0.00010 -0.00010 -0.00009 -0.00008 -0.00008 0.00026 0.00022 0.00030 0.00026 0.00026 0.00022 0.00013 0.00010 0.00012 0.00009 0.00011 0.00008 -0.00004 -0.00002 0.00000 0.00002 0.00001 0.00005 -0.00003 0.00002 -0.00004 -0.00004 0.00000 -0.00001 0.00005 0.00005 0.00002 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00005 0.00005 0.00001 0.00001 0.00000 -0.00004 0.00000 -0.00004 -0.00005 -0.00001 -0.00003 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00003 0.00001 0.00002 0.00000 0.00001 -0.00005 0.00001 -0.00004 -0.00004 0.00002 -0.00002 0.00003 2.67354 2.79965 2.65869 2.79671 2.68072 2.80592 2.59638 1.94102 2.46299 2.93572 2.93800 2.09256 2.09343 2.87568 2.09327 2.09400 2.88469 2.09496 2.09166 2.67458 2.67635 2.65848 2.71335 2.67168 2.06998 2.66496 2.06965 2.68982 2.69015 2.68760 2.07742 2.63627 2.07976 2.63726 2.07346 2.72420 2.07476 2.81390 2.08004 2.08666 2.09140 2.08270 2.07998 2.09243 2.08806 2.08909 2.08043 2.01128 2.04487 1.97599 1.80589 1.95710 1.91252 1.90890 1.91059 1.91598 1.85601 1.96427 1.89753 1.89486 1.91971 1.91980 1.86476 1.96253 1.89321 1.89726 1.92198 1.92359 1.86222 2.10184 2.10703 2.07337 2.06460 2.03319 2.18494 2.11527 2.11368 2.05406 2.10390 2.11735 2.06194 2.05787 2.11633 2.10609 2.03871 2.14861 2.09232 2.11384 2.09537 2.07391 2.27653 2.01430 1.99235 2.29495 1.99415 1.99407 2.25070 2.03533 1.99715 2.27690 2.04174 1.96455 2.07259 1.93898 2.27162 2.13682 1.99405 2.15231 1.83782 1.93674 1.91990 1.93108 1.91737 1.91952 1.93620 1.83196 1.91988 1.93502 1.92241 1.91659 1.92569 1.92054 1.84241 1.92337 1.92824 1.92219 2.12729 -1.09552 3.10552 1.01546 -1.11265 -2.28721 0.94506 -1.03247 -3.12345 1.09892 -1.23542 1.89383 1.04285 -1.08320 3.12635 -3.14017 -0.00054 -3.12968 1.02232 -1.00025 -1.00434 -3.13552 1.12509 1.02385 -1.10734 -3.12991 -3.12566 -0.99576 1.02276 1.03109 -3.12220 -1.10368 -1.00004 1.12985 -3.13480 1.46116 -1.63296 -2.70342 0.48564 -0.65408 2.53498 -1.73462 1.37636 2.43507 -0.73714 0.38519 -2.78702 -3.12435 0.03815 -0.02933 3.13318 3.11374 -0.03212 0.01885 -3.12700 3.10296 -0.03865 -0.00511 3.13647 -3.10663 0.04287 0.00198 -3.13170 -3.05783 -0.00382 0.06355 3.11755 3.08563 0.02475 -0.05183 -3.11271 0.01376 -3.11564 3.07191 -0.05749 -0.03440 3.09513 -3.08266 0.04687 0.00132 3.14099 -3.14026 -0.00059 0.00523 -3.13516 3.13891 -0.00148 3.14122 0.00202 0.00152 -3.13768 3.13851 -0.00664 -0.00424 3.13380 0.00036 -3.13794 3.13971 0.00140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.001516 0.000296 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.592899e-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 R46 R47 1 1 2 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 16 16 17 17 18 18 19 19 20 22 22 22 23 23 23 24 24 24 13 22 14 23 15 24 20 46 21 7 8 25 26 9 27 28 10 29 30 11 12 16 17 14 31 13 32 15 15 18 33 19 34 20 35 21 36 21 37 38 39 40 41 42 43 44 45 1.4148 1.4815 1.4069 1.4799 1.4186 1.4848 1.374 1.0271 1.3034 1.5535 1.5547 1.1073 1.1078 1.5217 1.1077 1.1081 1.5265 1.1086 1.1069 1.4153 1.4163 1.4068 1.4358 1.4138 1.0954 1.4102 1.0952 1.4234 1.4236 1.4222 1.0993 1.3951 1.1006 1.3956 1.0972 1.4416 1.0979 1.489 1.1007 1.1042 1.1067 1.1021 1.1007 1.1073 1.105 1.1055 1.1009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 14 15 20 7 7 7 8 8 25 6 6 6 9 9 27 6 6 6 10 10 29 7 7 11 8 8 16 9 9 14 9 9 13 1 1 12 2 2 11 3 3 13 10 10 18 10 10 19 16 16 20 17 17 21 4 4 18 5 5 19 1 1 1 37 37 38 2 2 2 40 40 41 3 3 3 43 43 44 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 22 23 24 46 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 12 12 16 17 17 14 31 31 13 32 32 12 15 15 11 15 15 13 14 14 18 33 33 19 34 34 20 35 35 21 36 36 18 21 21 19 20 20 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 115.238 117.1631 113.2165 103.4706 112.1331 109.5789 109.3706 109.4697 109.7784 106.342 112.5422 108.7194 108.5685 109.9919 109.9972 106.8438 112.4453 108.4727 108.705 110.1203 110.2138 106.6972 120.4261 120.7237 118.7954 118.2939 116.4929 125.1873 121.1955 121.105 117.6892 120.5447 121.3149 118.14 117.9072 121.2575 120.6693 116.8098 123.1058 119.8814 121.1124 120.0571 118.8269 130.4354 115.4112 114.1534 131.4908 114.2566 114.2512 128.956 116.6164 114.4275 130.4572 116.9824 112.5604 118.7494 111.0961 130.1544 122.4307 114.2516 123.3175 105.2997 110.9661 110.0011 110.642 109.8575 109.9826 110.9358 104.9635 110.0018 110.8699 110.1446 109.8123 110.3344 110.0404 105.5632 110.2001 110.4786 110.1329 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 13 13 13 23 23 14 14 14 24 24 15 15 15 46 46 8 8 8 25 25 25 26 26 26 7 7 7 25 25 25 26 26 26 6 6 27 27 28 28 6 6 29 29 30 30 7 7 12 12 7 7 11 11 8 8 17 17 8 8 16 16 9 9 31 31 9 9 32 32 1 1 12 12 2 2 11 11 10 10 33 33 10 10 34 34 16 16 35 35 17 17 36 36 4 4 18 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 13 13 22 22 22 14 14 23 23 23 15 15 24 24 24 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 12 15 37 38 39 11 15 40 41 42 13 14 43 44 45 18 21 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 11 12 11 12 11 12 16 17 16 17 16 17 14 31 14 31 13 32 13 32 18 33 18 33 19 34 19 34 2 15 2 15 1 15 1 15 3 14 3 14 3 13 3 13 20 35 20 35 21 36 21 36 4 21 4 21 5 20 5 20 5 19 5 121.879 -62.7742 177.9348 58.1846 -63.7486 -131.0477 54.1463 -59.163 -178.9691 62.9548 -70.8008 108.4896 59.7388 -62.0752 179.1139 -179.9228 -0.0359 -179.321 58.5724 -57.3135 -57.5472 -179.6539 64.4602 58.6589 -63.4478 -179.3337 -179.0801 -57.0471 58.606 59.0838 -178.8832 -63.2301 -57.2929 64.7402 -179.6067 83.7038 -93.5741 -154.9121 27.8101 -37.4912 145.2309 -99.3937 78.8541 139.5123 -42.2399 22.0632 -159.689 -179.0099 2.1869 -1.6801 179.5167 178.4035 -1.8432 1.0819 -179.1648 177.7888 -2.2119 -0.2923 179.707 -177.9998 2.4536 0.1123 -179.4342 -175.2021 -0.2195 3.6407 178.6233 176.7907 1.4152 -2.9703 -178.3458 0.7885 -178.5104 176.0075 -3.2914 -1.9684 177.3381 -176.6215 2.685 0.077 179.966 -179.9223 -0.0334 0.2985 -179.6324 179.8451 -0.0858 179.9768 0.1148 0.0858 -179.7761 179.8228 -0.3773 -0.2439 179.556 0.0229 -179.7919 179.8932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.2002999999998 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2.721775 3.396462 4.576802 4.104618 4.871790 4.834385 5.167557 6.221377 6.526024 7.232854 7.420723 6.876683 6.236381 6.869911 2.536475 3.092123 1.779389 0.000000 7.089251 7.589968 8.393315 6.670162 6.360055 2.176788 2.781525 1.108607 4.205045 2.173369 5.226664 4.853815 6.235693 6.539782 6.985963 3.347900 2.692308 4.654019 4.059874 5.310737 5.143433 7.971589 8.614131 9.131684 3.092996 2.541475 2.540721 3.083262 0.000000 7.676880 6.977765 8.381485 6.345867 6.711877 2.178541 2.796994 1.106860 4.209669 2.173247 4.797316 5.282009 6.570424 6.193559 6.979483 2.619752 3.425442 4.030244 4.712397 5.082645 5.412312 8.570245 8.027615 9.188317 2.529012 3.096890 3.122248 2.544685 1.777430 0.000000 5.323431 2.574215 4.612600 9.197779 9.610278 3.404156 2.777527 4.592818 2.192005 5.616073 1.095390 3.441195 3.909921 2.153579 3.433021 5.918027 6.551829 7.071463 7.724369 8.083697 8.414604 6.146039 3.784552 5.467004 2.936948 4.046492 3.785047 2.567329 5.239184 4.443237 0.000000 2.605160 5.328390 4.626848 9.982324 9.263411 3.567574 2.788162 4.735093 2.194908 5.807764 3.442204 1.095212 2.155259 3.925003 3.439878 6.944221 5.874792 8.162389 6.999719 8.668232 8.238709 3.710376 6.214493 5.115056 4.222466 3.184059 2.502164 3.743802 4.553591 5.340527 4.367953 0.000000 9.167268 7.793017 9.518609 4.497478 5.566459 3.500097 4.622615 2.626068 5.750011 2.124829 5.988326 6.872081 8.001800 7.262923 8.200889 1.099325 3.466354 2.123842 4.254888 3.452637 4.324144 9.814289 8.571630 10.544294 3.194650 4.192398 5.191021 4.414988 3.551654 2.276368 5.427733 7.059445 0.000000 7.401510 8.545544 8.953651 5.567899 4.502249 3.135550 4.306456 2.594917 5.307968 2.138056 6.337644 5.581708 6.786250 7.434465 7.653059 3.452342 1.100561 4.238867 2.102059 4.249866 3.486222 7.898542 9.262820 9.881158 3.811407 2.646558 4.161128 4.982776 2.393986 3.635446 6.521920 5.136514 4.262685 0.000000 10.935418 9.494191 11.216779 2.518575 4.435797 5.456401 6.789831 4.652298 7.780914 3.492441 7.935814 8.798990 9.829695 9.072257 9.985629 2.150545 4.236855 1.097225 4.259260 2.101911 3.529956 11.358912 10.013418 12.385853 5.023284 5.848502 7.355893 6.712071 5.474910 4.564770 7.380915 8.964024 2.363715 5.304654 0.000000 9.102769 10.261385 10.609926 4.478723 2.563231 5.166754 6.514671 4.626513 7.367678 3.508487 8.257613 7.562557 8.602107 9.234216 9.416738 4.250637 2.131070 4.259936 1.097916 3.505072 2.120861 9.300951 10.747083 11.670876 5.530897 4.579797 6.475260 7.180018 4.617806 5.550363 8.405048 7.135357 5.320490 2.345371 5.320542 0.000000 2.065678 6.443970 3.866176 12.919808 11.908185 7.365724 6.847464 8.733560 5.651121 9.484208 6.082092 4.340297 3.334981 5.424266 4.050686 10.528700 9.266172 11.506700 10.026046 11.765201 11.161073 1.100708 6.516822 4.063241 7.637831 6.714473 6.809826 7.735043 8.689893 9.424471 7.162562 4.328847 10.751059 8.548460 12.298322 9.899843 0.000000 2.141231 4.947022 2.366048 12.412881 11.713404 6.911989 6.429931 8.410951 5.041470 9.142593 5.070169 4.014595 2.731172 4.141655 2.826107 10.002972 9.127457 10.945724 9.917132 11.315262 10.909624 1.104214 4.805276 3.028556 6.933246 6.399299 6.680968 7.207778 8.588582 8.994397 6.080548 4.444372 10.113984 8.586515 11.620294 9.960503 1.813224 0.000000 2.131043 5.716733 3.715552 11.203563 10.251553 6.020443 5.800217 7.417099 4.676961 8.002329 5.110769 3.530253 2.758576 4.628723 3.494177 8.981918 7.768021 9.873252 8.460566 10.089953 9.516321 1.106723 5.745713 4.508821 6.189331 5.286579 5.925960 6.757146 7.507000 8.167434 6.131686 3.617393 9.260804 7.155509 10.656734 8.385671 1.806650 1.810901 0.000000 4.955147 2.137885 2.256082 12.176364 12.301894 7.040067 6.548947 8.536950 5.146333 9.281423 4.094558 5.173271 4.201012 2.763330 2.841976 9.641767 9.807655 10.519438 10.695444 11.227990 11.351137 4.895985 1.102121 3.328684 6.531144 7.060466 7.310930 6.812158 9.113570 8.709011 4.521525 6.191154 9.382866 9.654662 10.841380 11.127503 5.796540 4.038491 5.231822 0.000000 6.447822 2.059840 3.848489 12.038024 12.533278 7.312778 6.875645 8.676065 5.683204 9.388683 4.360041 6.124451 5.450946 3.339194 4.066512 9.504501 10.132458 10.325246 11.037971 11.176476 11.534876 6.573472 1.100681 4.730176 6.623520 7.567318 7.782081 6.876173 9.388851 8.644672 4.340191 7.208674 9.076035 10.145514 10.468475 11.622341 7.523235 5.796018 6.826479 1.813969 0.000000 5.634659 2.130096 3.524556 10.611176 10.936372 6.135513 5.980143 7.555347 4.812309 8.102909 3.659662 5.191164 4.612345 2.778481 3.432045 8.280950 8.700691 9.033292 9.505804 9.749163 9.999137 5.594062 1.107267 4.824171 5.411258 6.220679 6.909761 6.201039 8.294870 7.701796 3.794528 6.217367 8.017231 8.724503 9.275362 10.035616 6.629882 4.923085 5.591404 1.811424 1.806571 0.000000 2.516846 4.571067 2.136775 13.775911 13.307826 7.414311 6.373532 8.826656 4.963835 9.927159 4.880605 4.089013 2.862857 3.913702 2.703110 10.784246 10.189284 11.946154 11.244839 12.572950 12.321871 3.108358 4.974086 1.104953 7.549782 7.244911 6.502061 6.851161 8.892302 9.150273 5.835151 4.617630 10.659318 9.597890 12.549542 11.417074 3.391145 2.852452 4.128887 4.275186 5.725532 5.625091 0.000000 3.858387 3.513878 2.133490 13.843780 13.704639 7.496543 6.374434 8.890609 4.967308 10.047460 4.439016 4.580702 3.535796 3.344208 2.716666 10.718724 10.548861 11.890959 11.674113 12.678535 12.639793 4.527853 4.042328 1.105503 7.456796 7.571857 6.704623 6.583711 9.099119 9.011945 5.157495 5.375451 10.419010 10.099838 12.355597 12.006676 5.045753 4.051422 5.399745 3.509909 4.540585 4.942472 1.812911 0.000000 3.946698 4.432519 2.072152 14.516594 14.213665 8.468563 7.541572 9.952229 6.047118 10.965427 5.573795 5.402851 4.077573 4.300258 3.325969 11.671060 11.301137 12.747810 12.298983 13.399005 13.253127 4.025297 4.382158 1.100915 8.388936 8.343303 7.868629 7.928536 10.175291 10.218108 6.380812 6.110476 11.488109 10.826186 13.254743 12.527905 4.357808 3.276097 4.977990 3.467426 4.922465 5.163160 1.812211 1.808861 0.000000 12.088102 11.697228 12.819755 1.027116 1.804623 7.266396 8.795874 6.550438 9.678144 5.027400 10.085729 10.313655 11.274965 11.078443 11.669071 4.438003 4.669915 3.187140 3.625425 1.897416 2.184334 12.211276 11.994786 14.077023 7.053701 7.127398 9.152046 9.092677 7.063900 6.970023 9.825106 10.238360 5.304404 5.647720 3.501588 4.153763 13.006620 12.597180 11.290085 12.633442 12.613854 11.107487 14.104731 14.291495 14.878483 0.000000 0.4503594 0.0723691 0.0695649 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= 266 266 266 266 266 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 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= 17766 NPrTT= 90670 LenC2= 13672 LenP2D= 42058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.59D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 265 265 265 265 266 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1111.42483914532 -1111.46355728770 -0.038718142382 -1111.70854084112 -0.244983553426 -1111.69652488507 0.012015956050 -1111.78977688594 -0.093252000864 -1111.81772162808 -0.027944742142 -1111.82083971833 -0.003118090249 -1111.82172006674 -0.000880348408 -1111.82179701618 -0.000076949440 -1111.82179930771 -0.000002291537 -1111.82179771430 0.000001593414 -1111.82180024931 -0.000002535008 -1111.82180024763 0.000000001674 -1111.82180035883 -0.000000111192 -1111.82180038247 -0.000000023640 -1111.82180038302 -0.000000000554 -1111.82180038307 -0.000000000047 -1111.82180038314 -0.000000000072 -1111.82180038 18 1.107748672044e+03 -6.439969449924e+03 2.298500446659e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769123. IVT= 264018 IEndB= 264018 NGot= 939524096 MDV= 120329394 LenX= 120329394 LenY= 120248297 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.47771375e+00 1.82026070e-01 -4.57564563e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004753823 -0.011867292 0.001088079 -0.005142053 0.011739350 0.000637803 -0.008354194 0.000062919 0.009398604 0.018283630 0.000362162 0.012141836 0.063320542 -0.035713554 0.047676232 0.000254536 0.000023226 0.000121766 -0.001977440 -0.000263266 -0.005690570 0.003449626 0.001598046 -0.006309279 0.002814150 -0.000292877 -0.011209923 -0.015089949 -0.030269169 -0.012648204 -0.000743526 -0.005766524 0.000550158 -0.000971901 0.005916327 0.000326223 0.015893544 0.002890578 -0.011054946 0.015955810 -0.002819002 -0.011031428 0.014577585 0.000218165 -0.001984493 0.017456255 0.032422447 0.006858992 -0.028824020 0.009106682 -0.019537939 -0.024713308 0.020708092 -0.018710032 0.024867272 -0.014040673 0.020131403 0.016013074 -0.015255642 0.013575638 -0.051261016 0.033322947 -0.039375943 0.004440291 -0.010720402 0.004527612 0.004080310 0.011058286 0.004043308 -0.003152004 0.000180256 0.011531643 0.000257084 -0.000207522 -0.001383355 -0.000053264 -0.000455180 -0.001089532 0.001578391 -0.000774462 0.002296965 0.001652545 0.000845059 0.002287745 -0.001650429 -0.001627272 0.002354841 -0.000781037 0.001086054 0.002936723 0.000632075 0.004594348 -0.001056900 0.000826077 -0.004681027 -0.000902399 -0.000340771 -0.003638100 -0.000482257 0.003068834 0.002390968 0.000629452 0.001206549 -0.003922456 0.001183890 -0.000382253 0.002666458 -0.001104311 -0.006022104 -0.003639539 0.004967933 -0.009038090 -0.002242064 0.003390066 -0.001598083 -0.000708763 0.003789551 -0.009078995 0.002039960 0.003324873 -0.006137660 0.003612950 0.004853705 -0.001609820 0.000796790 0.003812217 -0.003398376 -0.005486235 -0.006542577 -0.003594307 0.005100028 -0.006755641 -0.009838510 -0.000220394 -0.003021180 -0.012121250 0.001869319 -0.008546347 0.063320542 0.013147842 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1111.85136641033 -1111.85139943480 -0.000033024470 -1111.85139853550 0.000000899300 -1111.85139962812 -0.000001092625 -1111.85139963207 -0.000000003952 -1111.85139965002 -0.000000017947 -1111.85139965337 -0.000000003351 -1111.85139965364 -0.000000000268 -1111.85139965359 0.000000000048 -1111.85139965 9 1.106455679325e+03 -6.381534123101e+03 2.269984109267e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769123. IVT= 264018 IEndB= 264018 NGot= 939524096 MDV= 120329394 LenX= 120329394 LenY= 120248297 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.799717 -18.787108 -18.783370 -18.780610 -18.748427 -9.991177 -9.986429 -9.964928 -9.963701 -9.960726 -9.944089 -9.941662 -9.940473 -9.938209 -9.937458 -9.936221 -9.932926 -9.929805 -9.920341 -9.915730 -9.909226 -9.908234 -9.903650 -9.902733 -0.996839 -0.970217 -0.953966 -0.942617 -0.925512 -0.787028 -0.780642 -0.737587 -0.721083 -0.708645 -0.687486 -0.676520 -0.647085 -0.631684 -0.617154 -0.611153 -0.605042 -0.586584 -0.550865 -0.542719 -0.519965 -0.519750 -0.498564 -0.472555 -0.467629 -0.460339 -0.450568 -0.434884 -0.432811 -0.419305 -0.417165 -0.406324 -0.404228 -0.400355 -0.397105 -0.392647 -0.390627 -0.384990 -0.384097 -0.380442 -0.375733 -0.367324 -0.355326 -0.345769 -0.338449 -0.333603 -0.328351 -0.321135 -0.319761 -0.316401 -0.307668 -0.304445 -0.301552 -0.297727 -0.296647 -0.277569 -0.255388 -0.254788 -0.238664 -0.222698 -0.220917 -0.203736 -0.199795 -0.194164 -0.104579 -0.094160 -0.039305 -0.034082 0.018934 0.044924 0.050975 0.056325 0.058040 0.065499 0.075247 0.082583 0.085505 0.092193 0.104038 0.108051 0.111599 0.115812 0.118485 0.124398 0.131409 0.135999 0.147061 0.149088 0.151227 0.154528 0.155621 0.159865 0.163974 0.167076 0.168692 0.174763 0.177079 0.182620 0.184009 0.187540 0.199171 0.203587 0.208326 0.210398 0.214952 0.215837 0.219413 0.226487 0.228531 0.232675 0.242868 0.243691 0.244240 0.251647 0.264655 0.270952 0.280503 0.285155 0.287764 0.292179 0.294968 0.300576 0.304614 0.310848 0.316578 0.320925 0.322905 0.327024 0.335501 0.342618 0.346978 0.352891 0.358846 0.363787 0.368373 0.371818 0.377162 0.377811 0.390474 0.391711 0.401496 0.409435 0.413701 0.419357 0.424390 0.429419 0.433155 0.442551 0.444779 0.458334 0.469446 0.471556 0.477214 0.480153 0.488973 0.496819 0.509959 0.520972 0.528174 0.540368 0.562936 0.568728 0.575682 0.585229 0.592761 0.606457 0.607158 0.615464 0.631769 0.647717 0.653371 0.662453 0.674444 0.695944 0.720085 0.741520 0.762842 0.786133 0.794310 0.797057 0.808747 0.813657 0.822787 0.827638 0.831885 0.847481 0.857659 0.866064 0.880315 0.899715 0.907033 0.917595 0.926183 0.931915 0.939659 0.952298 0.960809 0.964610 0.976711 0.989842 0.996671 1.009230 1.024338 1.026870 1.045306 1.055902 1.062516 1.066095 1.073376 1.076524 1.085882 1.107240 1.115537 1.120267 1.126413 1.139571 1.143315 1.157630 1.164971 1.172546 1.182883 1.185745 1.201703 1.204843 1.251738 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5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 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 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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|46 H 1S|2S 1.13233 0.85941 0.94062 0.91667 1.28612 1.09745 1.04139 0.44444 0.31586 0.27204 1.13232 0.85942 0.94208 0.90688 1.29641 1.08906 1.04258 0.44002 0.31727 0.26551 1.13232 0.85943 0.93750 0.92369 0.94381 1.35262 1.13009 0.16805 0.46875 0.39651 1.13234 0.85938 0.95222 0.90503 1.09168 1.19635 1.15699 0.32422 0.39078 0.39176 1.13254 0.85919 0.96701 0.89674 1.06718 1.25704 1.03739 0.32827 0.44448 0.34561 1.17434 0.81418 0.72794 0.61884 0.83314 0.92844 0.88030 0.03512 0.24562 0.14022 1.17426 0.81416 0.72055 0.70067 0.85732 0.93507 0.88351 0.06649 0.24933 0.14961 1.17426 0.81414 0.72007 0.71057 0.85657 0.93551 0.88214 0.07075 0.27173 0.14611 1.17440 0.81395 0.75525 0.39382 0.86372 0.91409 0.80042 -0.05998 -0.34623 0.08684 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0.96621 0.95717 0.70267 0.20671 0.19136 0.07273 1.17437 0.81431 0.74800 0.69298 0.95734 0.97223 0.69721 0.19531 0.20092 0.07220 1.17439 0.81430 0.74689 0.69663 0.77250 0.96516 0.88499 0.10796 0.19424 0.16769 0.51354 0.25419 0.51411 0.25656 0.51341 0.27845 0.51266 0.27871 0.51223 0.27541 0.51407 0.27332 0.51175 0.23036 0.51191 0.23040 0.51563 0.26248 0.51528 0.26896 0.50946 0.24918 0.50982 0.25041 0.51407 0.25706 0.50904 0.23612 0.51281 0.26678 0.50781 0.22937 0.51418 0.25755 0.51289 0.27341 0.50986 0.23718 0.51224 0.25509 0.51431 0.25914 0.44420 0.17770 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 46 O O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.306343 -0.291550 -0.312789 -0.400744 -0.335453 -0.398145 -0.550973 -0.581870 0.603720 0.582476 -0.573087 -0.598337 0.276495 0.251363 0.013704 -0.371568 -0.315681 -0.319888 -0.285803 0.172603 0.082453 -0.527894 -0.524880 -0.524739 0.232270 0.229334 0.208139 0.208631 0.212354 0.212608 0.257897 0.257695 0.221893 0.215758 0.241360 0.239776 0.228865 0.254838 0.220408 0.262821 0.228276 0.213703 0.252966 0.232677 0.226555 0.378110 0.00000 -1.78725079e+00 5.82133486e-02 -5.09342757e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5427 0.1480 -1.2946 4.7259 -166.7783 -138.3696 -140.3027 8.4571 -23.2203 0.5919 -18.2947 10.1139 8.1809 8.4571 -23.2203 0.5919 -423.9075 -14.6828 -15.9304 -9.0852 20.8897 -41.2930 -33.4551 4.8416 5.3107 11.6174 -17372.2498 -1860.7056 -1273.1347 266.1132 -599.5382 -41.8839 -0.8149 5.9899 28.9758 -3196.2387 -3068.8247 -498.5141 71.6844 -190.6126 7.8488 0 -1111.8513997 8.017E-9 3.835E-6 -13.6016968,7.5194218,6.0822749,6.2876247,-17.2637307,0.4400471 C01 [X(C19H22O5)] -1.7872508 0.0582133 -0.5093428 @ 0.000001379 0.000003869 -0.000001214 -0.000000400 0.000007333 -0.000001416 0.000004567 0.000002764 0.000009753 -0.000008892 0.000009348 -0.000002952 -0.000006562 0.000001599 -0.000006494 -0.000004411 0.000000389 -0.000001329 0.000003706 0.000000624 0.000001448 0.000003532 0.000001090 0.000000232 -0.000000969 0.000006494 0.000005152 0.000001059 -0.000001664 0.000001434 0.000002868 -0.000003352 0.000000313 -0.000005655 -0.000001869 -0.000001402 0.000005665 -0.000004727 -0.000004115 -0.000000050 -0.000009538 0.000000876 -0.000001743 0.000005962 -0.000004663 0.000000309 -0.000000946 0.000003072 -0.000000019 0.000001997 -0.000001854 0.000000553 -0.000002688 0.000002433 0.000001797 -0.000001975 0.000000266 0.000002456 0.000006328 -0.000001166 0.000000994 -0.000010950 0.000009313 -0.000001010 0.000000934 -0.000008754 0.000000195 -0.000002503 0.000005429 -0.000011008 -0.000000646 -0.000009167 0.000001347 0.000000499 0.000001550 0.000000717 0.000000676 -0.000000984 -0.000001112 0.000003039 -0.000002035 0.000001424 0.000002193 0.000000132 -0.000000386 0.000002124 0.000000280 0.000000700 0.000001932 0.000000602 -0.000000472 0.000000281 0.000001641 0.000001097 0.000001846 -0.000002370 0.000000478 0.000000592 0.000002254 -0.000000661 0.000000379 -0.000001301 0.000000054 -0.000000405 0.000002979 -0.000000421 -0.000001294 -0.000001731 -0.000000356 -0.000001280 -0.000004618 0.000001364 -0.000000798 -0.000000489 -0.000003590 0.000000021 -0.000001773 -0.000000472 0.000000008 0.000001159 -0.000000313 -0.000002265 0.000003066 0.000000074 -0.000000805 0.000000727 0.000001701 0.000000662 -0.000001270 0.000001929 -0.000000458 0.000001645 0.000000904 0.000002208 -0.000001618 0.000007637 -0.000017028 0.000006960 308.2002999999998 AuxInfo=1/0/N:22,23,24,6,8,7,16,17,18,19,12,11,10,9,20,21,13,14,15,4,5,1,2,3/E:(1,2)(11,12)(17,18)(22,23)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:46OOOOO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s9;s1s12;s2s11;s3s13s14;s10;s10;s16;s17;s4s18;s5s19s20;s1;s2;s3;s6;s6;s7;s7;s8;s8;s11;s12;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000298132 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H22O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 308.2002999999998 0 1 AuxInfo=1/0/N:22,23,24,6,8,7,16,17,18,19,12,11,10,9,20,21,13,14,15,4,5,1,2,3/E:(1,2)(11,12)(17,18)(22,23)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:46OOOOO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s9;s1s12;s2s11;s3s13s14;s10;s10;s16;s17;s4s18;s5s19s20;s1;s2;s3;s6;s6;s7;s7;s8;s8;s11;s12;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28082.inp" -scrdir="/scratch/" chk=000298132-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 000298132 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000031 0.000009 0.057873 0.022930 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.514251e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1893.2429065885 284 664 284 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 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 0 308.2002999999998 AuxInfo=1/0/N:22,23,24,6,8,7,16,17,18,19,12,11,10,9,20,21,13,14,15,4,5,1,2,3/E:(1,2)(11,12)(17,18)(22,23)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:46OOOOO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s9;s1s12;s2s11;s3s13s14;s10;s10;s16;s17;s4s18;s5s19s20;s1;s2;s3;s6;s6;s7;s7;s8;s8;s11;s12;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.958810 0.000000 2.890551 2.903232 0.000000 11.870839 11.131114 12.449723 0.000000 11.119573 11.454034 12.200318 2.520648 0.000000 5.730994 5.608256 6.552263 6.808013 6.703724 0.000000 4.973256 4.948993 5.795314 8.311740 8.212654 1.553529 0.000000 7.113476 6.992061 8.073810 6.056832 6.050848 1.554720 2.578872 0.000000 3.727239 3.716002 4.273608 9.226037 9.069673 2.557679 1.521737 3.938299 0.000000 8.064830 7.900802 8.998712 4.570041 4.575140 2.561183 3.941505 1.526514 5.118618 0.000000 4.228284 2.402595 3.751249 9.550070 9.683842 3.346046 2.549569 4.728065 1.415333 5.794235 0.000000 2.420346 4.233402 3.762366 9.980940 9.494542 3.439378 2.554138 4.804923 1.416258 5.898674 2.437211 0.000000 1.414789 3.763602 2.474883 10.961990 10.467242 4.660535 3.851395 6.112498 2.454512 7.116635 2.814913 1.410242 0.000000 3.757866 1.406915 2.462076 10.581503 10.652870 4.603008 3.856670 6.061437 2.464713 7.040796 1.413786 2.830211 2.450838 0.000000 2.473360 2.488740 1.418568 11.276255 11.047313 5.165376 4.377842 6.673053 2.856205 7.648401 2.455760 2.462236 1.423386 1.423573 0.000000 9.080974 8.207015 9.666324 3.747621 4.515159 3.456484 4.800806 2.518962 5.918425 1.406808 6.318295 6.876517 8.019599 7.554866 8.350098 0.000000 8.083077 8.649486 9.351757 4.508816 3.734857 3.259341 4.640568 2.519403 5.683490 1.435845 6.529796 6.160198 7.338618 7.664547 8.047825 2.523642 0.000000 10.193217 9.218191 10.705818 2.383255 3.692787 4.741309 6.157242 3.899489 7.179595 2.568498 7.496121 8.091477 9.162106 8.649632 9.446825 1.422215 3.157968 0.000000 9.050302 9.696550 10.327824 3.726331 2.406695 4.542179 5.976055 3.880714 6.912924 2.581065 7.700336 7.304308 8.389686 8.750502 9.089394 3.172474 1.395052 3.183795 0.000000 10.644161 10.109178 11.345239 1.373952 2.347401 5.499572 7.000858 4.715904 7.963365 3.212124 8.382261 8.702856 9.739366 9.464724 10.123674 2.542860 3.169985 1.395579 2.579441 0.000000 10.203580 10.367480 11.231353 2.361717 1.303367 5.483405 6.990799 4.773935 7.912831 3.281791 8.525604 8.430147 9.464091 9.562134 10.023379 3.250122 2.575704 2.616284 1.441586 1.489033 0.000000 1.481513 5.452141 3.060529 12.071537 11.210456 6.483392 6.005926 7.912741 4.744119 8.657142 5.081119 3.526794 2.446204 4.415020 3.088835 9.633022 8.536268 10.608575 9.331529 10.925520 10.414534 0.000000 5.431497 1.479946 2.970697 11.473593 11.787512 6.515455 6.094298 7.949327 4.820494 8.668227 3.592714 5.145842 4.435103 2.463892 3.081638 8.907339 9.316221 9.766830 10.221532 10.553012 10.798094 5.534364 0.000000 3.170500 3.799175 1.484804 13.698261 13.403969 7.479335 6.487989 8.936709 5.011899 10.003068 4.615332 4.384812 3.123714 3.439212 2.424377 10.737462 10.369047 11.861350 11.418170 12.543248 12.403297 3.585290 4.066909 0.000000 6.042526 5.102031 6.397398 6.515503 6.709895 1.107330 2.189194 2.188830 2.789284 2.801808 3.100325 3.840495 4.852038 4.299912 5.071124 3.285728 3.666956 4.450767 4.796434 5.303392 5.500723 6.666467 5.894010 7.456552 0.000000 5.284269 5.914310 6.417073 6.813414 6.339394 1.107797 2.186846 2.193164 2.794867 2.792847 3.737206 3.238849 4.396514 4.789779 5.085641 3.880107 2.981474 5.007770 4.141523 5.504976 5.218620 5.879835 6.668950 7.394734 1.773050 0.000000 4.966940 5.795630 6.264443 8.738520 8.408544 2.178308 1.107707 2.796966 2.166863 4.212289 3.424019 2.685026 4.077667 4.606793 4.875404 5.262800 4.708342 6.636390 6.061963 7.385256 7.215672 6.102084 6.964771 6.791623 3.094677 2.528812 0.000000 5.779124 4.971967 6.256331 8.505081 8.690693 2.176621 1.108095 2.784651 2.167222 4.212701 2.721775 3.396462 4.576802 4.104619 4.871790 4.834385 5.167556 6.221377 6.526024 7.232853 7.420723 6.876684 6.236381 6.869911 2.536475 3.092123 1.779389 0.000000 7.089251 7.589968 8.393315 6.670162 6.360055 2.176788 2.781525 1.108607 4.205044 2.173369 5.226664 4.853815 6.235693 6.539782 6.985962 3.347900 2.692307 4.654020 4.059873 5.310737 5.143433 7.971589 8.614131 9.131683 3.092996 2.541475 2.540720 3.083262 0.000000 7.676880 6.977765 8.381486 6.345867 6.711878 2.178541 2.796993 1.106860 4.209668 2.173247 4.797316 5.282009 6.570425 6.193560 6.979483 2.619753 3.425442 4.030244 4.712396 5.082645 5.412313 8.570246 8.027615 9.188316 2.529013 3.096890 3.122247 2.544684 1.777430 0.000000 5.323430 2.574215 4.612600 9.197779 9.610279 3.404155 2.777527 4.592818 2.192004 5.616073 1.095389 3.441194 3.909921 2.153579 3.433021 5.918028 6.551829 7.071464 7.724368 8.083697 8.414604 6.146039 3.784552 5.467003 2.936948 4.046492 3.785047 2.567329 5.239183 4.443237 0.000000 2.605160 5.328390 4.626849 9.982324 9.263411 3.567573 2.788162 4.735093 2.194908 5.807764 3.442204 1.095212 2.155259 3.925003 3.439878 6.944221 5.874791 8.162389 6.999718 8.668231 8.238709 3.710376 6.214493 5.115057 4.222465 3.184059 2.502164 3.743802 4.553590 5.340526 4.367952 0.000000 9.167268 7.793017 9.518609 4.497478 5.566460 3.500097 4.622614 2.626068 5.750010 2.124829 5.988327 6.872081 8.001800 7.262923 8.200888 1.099325 3.466354 2.123842 4.254888 3.452637 4.324145 9.814289 8.571630 10.544293 3.194650 4.192398 5.191020 4.414987 3.551654 2.276368 5.427734 7.059445 0.000000 7.401509 8.545543 8.953651 5.567900 4.502249 3.135551 4.306456 2.594917 5.307968 2.138056 6.337644 5.581708 6.786250 7.434465 7.653058 3.452342 1.100561 4.238867 2.102059 4.249867 3.486223 7.898542 9.262819 9.881157 3.811407 2.646558 4.161128 4.982776 2.393986 3.635446 6.521920 5.136513 4.262685 0.000000 10.935419 9.494191 11.216780 2.518575 4.435798 5.456401 6.789832 4.652298 7.780914 3.492441 7.935814 8.798991 9.829696 9.072258 9.985629 2.150546 4.236856 1.097226 4.259260 2.101911 3.529957 11.358913 10.013418 12.385853 5.023285 5.848502 7.355894 6.712071 5.474911 4.564771 7.380915 8.964024 2.363716 5.304655 0.000000 9.102769 10.261384 10.609926 4.478724 2.563232 5.166754 6.514671 4.626512 7.367677 3.508486 8.257613 7.562557 8.602107 9.234216 9.416737 4.250637 2.131070 4.259937 1.097917 3.505072 2.120861 9.300951 10.747083 11.670876 5.530897 4.579797 6.475259 7.180017 4.617806 5.550363 8.405048 7.135357 5.320490 2.345371 5.320543 0.000000 2.065678 6.443971 3.866177 12.919808 11.908185 7.365723 6.847464 8.733559 5.651122 9.484208 6.082092 4.340297 3.334981 5.424266 4.050687 10.528700 9.266171 11.506700 10.026045 11.765201 11.161073 1.100708 6.516822 4.063242 7.637831 6.714473 6.809826 7.735043 8.689893 9.424471 7.162562 4.328847 10.751059 8.548459 12.298323 9.899843 0.000000 2.141231 4.947022 2.366048 12.412881 11.713405 6.911989 6.429931 8.410951 5.041470 9.142594 5.070169 4.014595 2.731171 4.141655 2.826108 10.002973 9.127457 10.945724 9.917132 11.315262 10.909625 1.104213 4.805277 3.028556 6.933246 6.399299 6.680969 7.207778 8.588581 8.994397 6.080548 4.444372 10.113984 8.586514 11.620294 9.960503 1.813224 0.000000 2.131044 5.716733 3.715552 11.203564 10.251554 6.020443 5.800217 7.417099 4.676962 8.002330 5.110769 3.530254 2.758576 4.628723 3.494177 8.981919 7.768021 9.873252 8.460566 10.089953 9.516322 1.106723 5.745713 4.508820 6.189331 5.286579 5.925961 6.757147 7.507000 8.167435 6.131686 3.617393 9.260805 7.155509 10.656735 8.385671 1.806650 1.810901 0.000000 4.955147 2.137885 2.256082 12.176365 12.301894 7.040067 6.548947 8.536950 5.146333 9.281424 4.094559 5.173271 4.201012 2.763330 2.841976 9.641768 9.807655 10.519439 10.695444 11.227990 11.351138 4.895985 1.102121 3.328683 6.531144 7.060467 7.310931 6.812158 9.113570 8.709012 4.521525 6.191154 9.382867 9.654662 10.841381 11.127503 5.796540 4.038491 5.231822 0.000000 6.447822 2.059840 3.848489 12.038025 12.533279 7.312778 6.875645 8.676065 5.683205 9.388684 4.360040 6.124451 5.450946 3.339195 4.066512 9.504502 10.132459 10.325247 11.037971 11.176477 11.534877 6.573472 1.100681 4.730175 6.623520 7.567318 7.782082 6.876173 9.388851 8.644672 4.340191 7.208674 9.076036 10.145514 10.468476 11.622342 7.523235 5.796018 6.826479 1.813969 0.000000 5.634659 2.130097 3.524556 10.611176 10.936373 6.135513 5.980143 7.555346 4.812309 8.102909 3.659662 5.191164 4.612345 2.778482 3.432045 8.280950 8.700691 9.033292 9.505803 9.749162 9.999137 5.594063 1.107267 4.824170 5.411258 6.220678 6.909762 6.201039 8.294870 7.701796 3.794528 6.217367 8.017231 8.724503 9.275362 10.035616 6.629883 4.923086 5.591404 1.811425 1.806572 0.000000 2.516846 4.571068 2.136775 13.775912 13.307826 7.414311 6.373532 8.826656 4.963836 9.927159 4.880605 4.089013 2.862857 3.913701 2.703111 10.784246 10.189284 11.946154 11.244839 12.572950 12.321871 3.108358 4.974085 1.104954 7.549782 7.244911 6.502061 6.851161 8.892301 9.150274 5.835150 4.617630 10.659318 9.597889 12.549542 11.417074 3.391145 2.852452 4.128887 4.275186 5.725532 5.625091 0.000000 3.858387 3.513879 2.133490 13.843781 13.704640 7.496543 6.374434 8.890609 4.967308 10.047460 4.439016 4.580702 3.535795 3.344208 2.716667 10.718725 10.548861 11.890959 11.674113 12.678535 12.639793 4.527853 4.042328 1.105503 7.456796 7.571857 6.704623 6.583711 9.099119 9.011945 5.157496 5.375451 10.419010 10.099838 12.355598 12.006676 5.045753 4.051423 5.399745 3.509909 4.540586 4.942473 1.812911 0.000000 3.946697 4.432520 2.072152 14.516594 14.213666 8.468563 7.541573 9.952229 6.047118 10.965428 5.573795 5.402851 4.077573 4.300258 3.325969 11.671061 11.301137 12.747811 12.298983 13.399006 13.253128 4.025297 4.382158 1.100915 8.388936 8.343303 7.868630 7.928537 10.175291 10.218108 6.380812 6.110476 11.488110 10.826186 13.254744 12.527905 4.357809 3.276097 4.977990 3.467426 4.922466 5.163161 1.812211 1.808861 0.000000 12.088102 11.697227 12.819755 1.027116 1.804623 7.266396 8.795874 6.550438 9.678143 5.027399 10.085729 10.313654 11.274965 11.078443 11.669070 4.438003 4.669915 3.187139 3.625426 1.897415 2.184334 12.211277 11.994785 14.077022 7.053700 7.127398 9.152045 9.092677 7.063900 6.970023 9.825105 10.238359 5.304404 5.647720 3.501587 4.153763 13.006620 12.597179 11.290086 12.633442 12.613854 11.107486 14.104731 14.291495 14.878484 0.000000 C19H22O5 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 0 308.2002999999998 AuxInfo=1/0/N:22,23,24,6,8,7,16,17,18,19,12,11,10,9,20,21,13,14,15,4,5,1,2,3/E:(1,2)(11,12)(17,18)(22,23)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:46OOOOO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s9;s1s12;s2s11;s3s13s14;s10;s10;s16;s17;s4s18;s5s19s20;s1;s2;s3;s6;s6;s7;s7;s8;s8;s11;s12;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4503594 0.0723691 0.0695649 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= 17766 NPrTT= 90670 LenC2= 13672 LenP2D= 42058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.59D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 264 265 265 265 266 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1111.48398652796 -1111.59928704727 -0.115300519314 -1111.65975513905 -0.060468091783 -1108.59693830243 3.062816836626 -1111.60638444308 -3.009446140652 -1111.81859569291 -0.212211249828 -1111.83496096145 -0.016365268541 -1111.84985380171 -0.014892840260 -1111.85105795303 -0.001204151325 -1111.85113820194 -0.000080248902 -1111.85114754949 -0.000009347559 -1111.85140750675 -0.000259957250 -1111.85140694890 0.000000557849 -1111.85140779081 -0.000000841915 -1111.85140799903 -0.000000208221 -1111.85140813115 -0.000000132114 -1111.85140813414 -0.000000002990 -1111.85140813495 -0.000000000813 -1111.85140813507 -0.000000000124 -1111.85140813502 0.000000000051 -1111.85140814 20 1.106455566220e+03 -6.381533796616e+03 2.269983915672e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769595. IVT= 264490 IEndB= 264490 NGot= 939524096 MDV= 120328922 LenX= 120328922 LenY= 120247825 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= 40470 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523348 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830518767. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 7.24D+02 1.41D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 4.04D+02 3.73D+00. 138 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 1.36D+00 9.01D-02. 138 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 1.02D-03 3.61D-03. 93 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 1.68D-07 4.74D-05. 7 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 1.25D-11 3.08D-07. 3 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 3.76D-15 6.56D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 655 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.255 -5.588 235.721 20.591 5.453 178.903 539.156 -3.451 520.491 103.079 29.399 369.238 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4543.600S 2018-04-21T01:02:31.000+02:00 -18.79972 -18.78711 -18.78337 -18.78061 -18.74843 -9.99118 -9.98643 -9.96493 -9.96371 -9.96073 -9.94409 -9.94166 -9.94047 -9.93821 -9.93746 -9.93622 -9.93293 -9.92981 -9.92035 -9.91573 -9.90923 -9.90824 -9.90366 -9.90274 -0.99684 -0.97022 -0.95397 -0.94262 -0.92551 -0.78703 -0.78064 -0.73759 -0.72108 -0.70865 -0.68749 -0.67652 -0.64709 -0.63168 -0.61716 -0.61115 -0.60504 -0.58658 -0.55087 -0.54272 -0.51997 -0.51975 -0.49856 -0.47256 -0.46763 -0.46034 -0.45057 -0.43489 -0.43281 -0.41930 -0.41717 -0.40633 -0.40423 -0.40036 -0.39711 -0.39265 -0.39063 -0.38499 -0.38410 -0.38044 -0.37573 -0.36732 -0.35533 -0.34577 -0.33845 -0.33360 -0.32835 -0.32114 -0.31976 -0.31640 -0.30767 -0.30445 -0.30155 -0.29773 -0.29665 -0.27757 -0.25539 -0.25479 -0.23866 -0.22270 -0.22092 -0.20374 -0.19980 -0.19416 -0.10458 -0.09416 -0.03931 -0.03408 0.01893 0.04492 0.05097 0.05632 0.05804 0.06550 0.07524 0.08258 0.08550 0.09219 0.10404 0.10805 0.11160 0.11581 0.11848 0.12440 0.13141 0.13600 0.14706 0.14909 0.15123 0.15453 0.15562 0.15987 0.16397 0.16707 0.16869 0.17476 0.17708 0.18262 0.18401 0.18754 0.19917 0.20359 0.20832 0.21039 0.21495 0.21583 0.21941 0.22648 0.22852 0.23267 0.24287 0.24369 0.24424 0.25164 0.26465 0.27095 0.28050 0.28515 0.28776 0.29216 0.29496 0.30057 0.30460 0.31085 0.31658 0.32092 0.32290 0.32700 0.33550 0.34262 0.34697 0.35289 0.35885 0.36379 0.36837 0.37181 0.37716 0.37782 0.39046 0.39171 0.40148 0.40943 0.41369 0.41935 0.42439 0.42940 0.43316 0.44255 0.44477 0.45833 0.46944 0.47155 0.47721 0.48015 0.48898 0.49681 0.50995 0.52097 0.52817 0.54036 0.56294 0.56873 0.57567 0.58522 0.59276 0.60645 0.60716 0.61546 0.63175 0.64772 0.65337 0.66245 0.67445 0.69594 0.72008 0.74152 0.76284 0.78613 0.79431 0.79706 0.80875 0.81365 0.82278 0.82764 0.83189 0.84748 0.85766 0.86606 0.88032 0.89971 0.90703 0.91760 0.92618 0.93191 0.93966 0.95230 0.96081 0.96461 0.97671 0.98984 0.99667 1.00923 1.02434 1.02687 1.04531 1.05590 1.06252 1.06609 1.07337 1.07652 1.08588 1.10724 1.11554 1.12026 1.12642 1.13957 1.14331 1.15762 1.16496 1.17253 1.18288 1.18574 1.20170 1.20484 1.25174 1.32243 1.33322 1.35580 1.40134 1.43392 1.47889 1.67380 1.70819 1.73902 1.74379 1.77325 22.25806 22.33423 22.51301 22.51572 22.52660 22.52880 22.53243 22.53698 22.58065 22.58293 22.58805 22.63142 22.65935 22.66715 22.68042 22.70412 22.71990 22.72904 22.79203 41.51592 41.53915 41.55737 41.56209 41.57432 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 46 O O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.306335 -0.291559 -0.312805 -0.400749 -0.335457 -0.398127 -0.550986 -0.581905 0.603695 0.582504 -0.573080 -0.598334 0.276492 0.251317 0.013780 -0.371597 -0.315677 -0.319880 -0.285836 0.172612 0.082468 -0.527910 -0.524876 -0.524750 0.232266 0.229337 0.208140 0.208636 0.212360 0.212618 0.257895 0.257704 0.221900 0.215757 0.241357 0.239788 0.228867 0.254841 0.220415 0.262819 0.228274 0.213706 0.252967 0.232680 0.226558 0.378109 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O C C C C C C C C C C C C C C C C C C C -0.306335 -0.291559 -0.312805 -0.022640 -0.335457 0.063476 -0.134210 -0.156927 0.603695 0.582504 -0.315185 -0.340630 0.276492 0.251317 0.013780 -0.149697 -0.099920 -0.078524 -0.046048 0.172612 0.082468 0.176213 0.179923 0.187455 0.00000 1.78339291e+00 8.62094101e-02 5.18984936e-01 3.12254607e+02 -5.58771533e+00 2.35721381e+02 2.05906308e+01 5.45343756e+00 1.78903105e+02 -1.3199 -0.0008 -0.0006 -0.0003 4.8233 6.8027 11.0654 18.6293 20.0064 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.9424 18.6170 19.9858 49.8645 53.9771 64.1339 79.6879 82.7045 100.3900 110.8064 127.2470 133.5183 150.9046 162.7006 165.5285 178.3826 196.8481 204.0548 235.0688 262.9620 281.0798 300.6335 318.4117 324.3322 337.0676 354.4036 362.1682 368.1370 388.0723 389.1565 410.8407 458.0337 472.1088 513.1521 558.4343 565.0017 591.8067 630.8307 642.0673 656.4000 668.3887 720.8944 726.6909 736.4147 756.8261 764.4174 771.9481 838.6234 847.3036 857.9743 866.9002 868.9777 879.9192 884.1628 889.4225 902.9393 940.3622 977.7819 1005.6323 1007.5409 1018.4472 1022.9883 1035.6797 1041.2458 1085.6678 1110.0940 1112.7271 1114.8910 1115.7798 1133.0019 1150.7094 1156.8564 1159.4579 1178.3199 1185.6073 1210.9070 1223.9809 1246.7465 1249.4093 1253.0761 1266.9540 1287.0953 1301.3892 1307.5741 1322.0460 1338.8113 1358.7235 1384.9802 1398.6464 1405.1124 1418.3315 1430.8763 1435.2964 1440.4792 1454.5799 1457.6285 1459.4171 1465.5554 1469.2238 1477.0588 1477.1539 1484.9525 1487.3723 1492.3531 1523.5129 1548.6980 1571.2824 1599.8527 1607.6870 1634.6292 2972.7592 2974.0099 2975.2014 2976.4040 2976.8296 2988.9396 3005.9890 3019.5590 3033.7683 3058.7160 3071.9631 3076.2602 3081.1012 3089.0136 3100.8112 3119.7851 3121.3237 3126.2702 3132.4200 3136.5834 3145.8734 3150.3200 5.0420 5.3601 5.7318 4.1755 4.3828 2.7964 3.2130 3.5122 3.0637 2.0810 2.4017 4.7593 1.4712 1.1807 1.0852 4.0900 4.3690 2.8789 4.5264 3.6461 4.6057 4.0207 3.0996 4.7027 3.9515 6.3931 5.1105 5.0431 3.6966 4.2880 5.7162 4.8721 4.9684 4.9704 4.9337 5.5057 4.9571 3.5700 4.3016 4.5076 4.5641 4.5416 4.5376 7.0341 1.1160 3.9997 4.4027 1.2184 1.3906 1.6447 1.7193 2.2914 1.6969 3.4975 1.5399 6.5718 9.3147 1.4315 4.8557 1.3553 2.6670 4.2067 3.0856 2.8608 1.8915 1.2454 1.4862 1.3673 1.8181 1.2900 1.3547 1.4131 1.4580 3.5707 2.0703 1.4869 1.4392 1.3660 2.4661 1.3122 1.2971 1.0962 2.8679 1.7916 1.7406 1.4755 7.2726 1.5226 1.9155 3.2504 1.2656 1.8081 1.2574 1.5552 1.2333 1.0748 1.0778 1.8950 1.1104 1.0919 1.0710 1.0542 1.0573 1.1096 4.9704 4.1008 7.3871 4.7328 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