Gaussian 09 GINC-KIMIK2105 CBGUSER 000121283 EM64L-G09RevD.01 28-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 242.16539999999986 0 1 AuxInfo=1/0/N:17,18,10,19,15,16,6,7,8,9,13,14,5,12,11,4,3,1,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,11.3,12.3,14.3,15.3,17.1/rA:40OOO1NCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s1s7;s5;s2s3s5;s2;s12;s12;s13;s14;s13;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s15;s16;s17;s17;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7249.inp" -scrdir="/scratch/" chk=000121283.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000121283 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 8 9 11 12 11 5 6 7 10 11 20 8 21 22 9 23 24 25 26 27 28 29 30 31 13 14 15 17 16 18 19 32 19 33 34 35 36 37 38 39 40 1.4282 1.428 1.3951 1.3969 1.2245 1.4614 1.4695 1.4694 1.5224 1.5181 1.0985 1.526 1.0933 1.0982 1.5261 1.0977 1.094 1.097 1.0948 1.0969 1.0948 1.0967 1.0946 1.0965 1.3787 1.3786 1.3949 1.4934 1.395 1.4934 1.3948 1.0867 1.3949 1.0868 1.095 1.0941 1.0956 1.0953 1.0952 1.0946 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 11 5 5 6 4 4 4 10 10 11 4 4 4 8 8 21 4 4 4 9 9 23 1 1 1 6 6 25 1 1 1 7 7 27 5 5 5 29 29 30 2 2 3 2 2 13 12 12 15 12 12 16 13 13 19 14 14 19 13 13 13 34 34 35 14 14 14 37 37 38 15 15 16 1 2 4 4 4 5 5 5 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 9 12 6 7 7 10 11 20 11 20 20 8 21 22 21 22 22 9 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 29 30 31 30 31 31 3 5 5 13 14 14 15 17 17 16 18 18 19 32 32 19 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 40 40 110.8185 113.0585 110.7956 110.8019 110.043 109.8041 108.1055 110.3285 110.6279 109.4773 108.4766 109.8486 112.9204 110.1404 106.9484 109.126 107.7378 109.8232 110.4898 112.2259 109.5059 106.2127 108.4663 110.3924 109.5257 107.6093 111.6702 109.9188 107.6006 110.3754 109.4846 107.6382 111.6942 109.931 107.594 110.2231 112.5002 111.9999 106.4133 106.398 108.9774 126.1069 108.3003 125.5924 118.7722 118.8616 122.3662 118.8231 121.9824 119.1945 118.8156 122.014 119.1704 119.9915 120.8511 119.1572 119.9959 120.9073 119.0968 111.2159 110.1576 111.4053 109.1396 106.6888 108.1123 111.7159 110.7347 110.2844 106.9398 107.8937 109.1551 120.0077 120.0001 119.9922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 12 12 11 11 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 11 11 11 20 20 20 4 4 10 10 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 2 2 14 14 2 2 13 13 12 12 17 17 12 12 12 15 15 15 12 12 18 18 12 12 12 16 16 16 13 13 32 32 14 14 33 33 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 8 8 8 9 9 9 11 11 12 12 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 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 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 6 25 26 7 27 28 3 5 13 14 10 11 20 10 11 20 8 21 22 8 21 22 9 23 24 9 23 24 29 30 31 29 30 31 29 30 31 2 3 2 3 2 3 1 25 26 1 25 26 1 25 26 1 27 28 1 27 28 1 27 28 15 17 15 17 16 18 16 18 19 32 19 32 34 35 36 34 35 36 19 33 19 33 37 38 39 37 38 39 16 40 16 40 15 40 15 40 -59.72 63.6348 -179.6755 59.7667 -63.579 179.7449 -0.2296 179.9999 89.9916 -90.0067 179.2366 -59.9871 58.4833 56.7942 177.5705 -63.9592 -179.4911 61.2257 -59.2648 -56.6079 -175.8911 63.6184 179.5276 58.6228 -62.5736 56.648 -64.2567 174.5469 165.0746 -76.336 46.8246 45.8335 164.423 -72.4165 -73.6594 44.93 168.0906 147.59 -32.1819 -92.1483 88.0798 27.9457 -151.8263 57.9328 -64.1677 176.4875 -179.1888 58.7106 -60.6342 -62.907 174.9924 55.6476 -58.0268 64.0258 -176.6142 63.4692 -174.4782 -55.1182 -179.5978 -57.5451 61.8148 179.9934 -0.0425 -0.0083 179.9558 -179.991 -0.0359 0.0108 179.9658 0.0075 179.8515 -179.9576 -0.1136 40.8967 -80.2452 159.7813 -139.1394 99.7188 -20.2547 -0.0124 -179.9099 -179.9687 0.1337 -167.4009 -48.3154 72.6128 12.554 131.6395 -107.4323 -0.0094 179.935 -179.856 0.0884 0.0119 -179.9325 179.9113 -0.0331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 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= 12246 NPrTT= 61887 LenC2= 10944 LenP2D= 35060. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.73D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00082 0.00241 0.00323 0.00672 0.00754 0.00879 0.01109 0.01314 0.01553 0.01720 0.01854 0.01977 0.02129 0.02153 0.02162 0.02202 0.02222 0.02454 0.02679 0.03374 0.04220 0.04575 0.04796 0.05025 0.05187 0.05464 0.05552 0.05715 0.05751 0.05859 0.06159 0.06363 0.06551 0.07085 0.07142 0.07262 0.07388 0.08731 0.08937 0.09039 0.09298 0.10915 0.11270 0.11737 0.12339 0.14885 0.15187 0.15375 0.15606 0.15735 0.15823 0.15943 0.15993 0.16003 0.16024 0.16045 0.16077 0.16196 0.16674 0.18254 0.18989 0.21296 0.21727 0.21962 0.22502 0.23672 0.23914 0.24435 0.25131 0.25323 0.25863 0.27953 0.28522 0.29025 0.29724 0.30675 0.31723 0.32972 0.33048 0.33173 0.33683 0.33879 0.33928 0.33985 0.34037 0.34087 0.34131 0.34151 0.34201 0.34226 0.34268 0.34276 0.34283 0.34321 0.34407 0.34456 0.34573 0.34773 0.35173 0.35209 0.35263 0.36246 0.38098 0.40444 0.42355 0.43020 0.45675 0.46259 0.46633 0.46861 0.47029 0.51619 0.91420 RFO step: Lambda=-6.07705375D-08. 1 2 0.00115290 0.00000092 0.00000077 0.00000002 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 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 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 2.78270 2.77736 2.67895 2.72500 2.34838 2.80027 2.81637 2.81117 2.93295 2.90864 2.11625 2.90208 2.08628 2.11635 2.90675 2.11690 2.08543 2.09892 2.08323 2.10062 2.08389 2.08402 2.08343 2.08606 2.67550 2.67501 2.67663 2.86476 2.67877 2.86359 2.66889 2.07116 2.66776 2.07131 2.08769 2.09147 2.08437 2.08393 2.08904 2.09002 2.07008 1.90171 2.09190 1.95781 1.98358 1.91797 1.97130 1.92688 1.95313 1.87130 1.88211 1.85340 1.92396 1.90438 1.93992 1.89424 1.90564 1.89490 1.91955 1.94827 1.91573 1.90342 1.88753 1.88806 1.94273 1.91585 1.84296 1.90805 1.93764 1.91579 1.94838 1.91501 1.84414 1.90723 1.93370 1.91458 1.91379 1.94168 1.92274 1.87550 1.90568 1.90355 2.15538 1.88545 2.24193 2.02998 2.09132 2.15941 2.04685 2.11176 2.12456 2.04202 2.12287 2.11829 2.10852 2.07736 2.09730 2.11287 2.07485 2.09546 1.94382 1.94241 1.93397 1.86426 1.89414 1.88251 1.93439 1.94631 1.93375 1.88787 1.88503 1.87408 2.09668 2.09355 2.09295 -1.01717 1.09772 -3.12150 1.01865 -1.09834 3.12208 -0.00008 3.11274 1.90819 -1.30613 3.11341 -1.07489 0.98546 0.92437 3.01926 -1.20357 3.06531 0.98673 -1.10241 -0.99334 -3.07192 1.12213 -3.08425 1.08372 -1.00959 0.98884 -1.12638 3.06349 3.00227 -1.20868 0.90450 0.87579 2.94802 -1.22198 -1.11351 0.95872 3.07190 2.70749 -0.46474 -1.42163 1.68932 0.58692 -2.58531 1.01900 -1.10045 3.06666 3.10374 0.98429 -1.13178 -1.11678 3.04696 0.93088 -1.01807 1.10344 -3.06825 1.12381 -3.03787 -0.92637 -3.10994 -0.98843 1.12306 3.06606 -0.08037 0.00033 3.13709 -3.06492 0.07699 -0.00173 3.14018 0.00225 -3.14075 -3.13447 0.00572 0.94724 -1.13095 3.05757 -2.19940 2.00560 -0.08907 0.00057 3.14058 -3.14133 -0.00133 -2.95449 -0.85014 1.23631 0.18743 2.29178 -1.90495 -0.00339 -3.14089 3.13962 0.00213 0.00192 3.13942 -3.13806 -0.00057 0.00004 0.00004 -0.00006 0.00000 -0.00005 -0.00002 -0.00003 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00004 -0.00001 0.00001 0.00003 -0.00002 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 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-0.00208 -0.00199 -0.00212 -0.00208 -0.00199 0.00007 0.00005 -0.00005 -0.00006 0.00319 0.00336 0.00310 0.00331 0.00348 0.00322 -0.00012 -0.00007 -0.00019 -0.00014 0.00008 0.00003 0.00009 0.00004 0.00016 0.00019 -0.00011 0.00005 -0.00008 -0.00010 -0.00006 -0.00005 0.00001 0.00000 -0.00003 -0.00008 0.00001 0.00001 -0.00007 0.00002 0.00000 -0.00003 0.00001 -0.00005 0.00002 0.00002 -0.00002 0.00001 -0.00010 -0.00007 -0.00002 0.00004 0.00008 -0.00006 0.00009 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00005 0.00002 -0.00001 0.00001 0.00000 -0.00005 0.00008 -0.00004 0.00006 -0.00010 -0.00013 0.00004 0.00013 -0.00016 0.00002 0.00011 0.00008 0.00013 -0.00005 0.00014 -0.00022 -0.00009 0.00004 -0.00004 0.00009 -0.00019 0.00014 -0.00004 -0.00015 -0.00006 -0.00002 0.00028 0.00004 -0.00011 -0.00010 -0.00003 0.00000 0.00017 0.00003 -0.00009 0.00008 -0.00001 -0.00006 -0.00004 0.00003 0.00001 0.00009 -0.00010 0.00000 -0.00016 0.00012 0.00006 -0.00001 -0.00007 0.00008 0.00000 0.00018 -0.00018 -0.00001 0.00003 -0.00002 -0.00005 0.00008 -0.00003 -0.00004 -0.00001 -0.00001 0.00000 0.00008 -0.00002 0.00000 0.00007 -0.00010 0.00005 0.00009 -0.00010 0.00000 0.00003 -0.00003 -0.00009 0.00012 -0.00005 0.00010 -0.00002 0.00009 0.00051 0.00011 0.00114 0.00131 0.00074 0.00047 0.00071 0.00085 0.00059 0.00083 -0.00012 -0.00042 -0.00037 -0.00015 -0.00045 -0.00040 0.00001 0.00026 0.00027 0.00010 0.00034 0.00036 -0.00027 -0.00028 -0.00032 -0.00012 -0.00014 -0.00017 -0.00018 -0.00019 -0.00023 -0.00086 -0.00129 -0.00110 -0.00153 -0.00110 -0.00153 0.00016 0.00015 0.00007 0.00045 0.00044 0.00036 0.00030 0.00029 0.00022 -0.00012 -0.00010 -0.00008 -0.00027 -0.00025 -0.00023 -0.00033 -0.00032 -0.00029 0.00034 0.00040 0.00016 0.00022 -0.00039 -0.00032 -0.00022 -0.00015 0.00001 0.00008 -0.00005 0.00002 -0.00129 -0.00125 -0.00121 -0.00123 -0.00119 -0.00115 0.00011 0.00011 0.00004 0.00004 0.00270 0.00280 0.00265 0.00277 0.00288 0.00272 -0.00011 -0.00009 -0.00018 -0.00016 0.00005 0.00003 0.00005 0.00003 2.78286 2.77755 2.67884 2.72505 2.34830 2.80017 2.81631 2.81112 2.93296 2.90864 2.11622 2.90200 2.08629 2.11636 2.90668 2.11692 2.08542 2.09889 2.08324 2.10057 2.08390 2.08403 2.08341 2.08607 2.67540 2.67493 2.67661 2.86480 2.67885 2.86352 2.66898 2.07115 2.66773 2.07132 2.08769 2.09147 2.08432 2.08395 2.08902 2.09003 2.07008 1.90166 2.09198 1.95777 1.98364 1.91787 1.97117 1.92691 1.95325 1.87114 1.88212 1.85351 1.92404 1.90451 1.93987 1.89439 1.90543 1.89481 1.91959 1.94823 1.91582 1.90323 1.88768 1.88803 1.94258 1.91579 1.84294 1.90833 1.93768 1.91568 1.94828 1.91498 1.84414 1.90739 1.93373 1.91449 1.91387 1.94167 1.92268 1.87546 1.90571 1.90356 2.15547 1.88535 2.24193 2.02982 2.09144 2.15947 2.04685 2.11170 2.12463 2.04203 2.12305 2.11811 2.10851 2.07739 2.09728 2.11283 2.07493 2.09543 1.94378 1.94240 1.93397 1.86425 1.89423 1.88249 1.93439 1.94637 1.93364 1.88792 1.88512 1.87398 2.09669 2.09357 2.09292 -1.01726 1.09784 -3.12155 1.01876 -1.09837 3.12217 0.00043 3.11285 1.90933 -1.30482 3.11414 -1.07442 0.98617 0.92523 3.01985 -1.20274 3.06520 0.98631 -1.10277 -0.99349 -3.07237 1.12173 -3.08423 1.08397 -1.00932 0.98894 -1.12604 3.06385 3.00201 -1.20896 0.90418 0.87567 2.94789 -1.22215 -1.11369 0.95853 3.07167 2.70663 -0.46603 -1.42273 1.68780 0.58582 -2.58684 1.01915 -1.10030 3.06673 3.10419 0.98474 -1.13142 -1.11648 3.04725 0.93110 -1.01818 1.10334 -3.06833 1.12354 -3.03812 -0.92660 -3.11027 -0.98875 1.12277 3.06640 -0.07997 0.00049 3.13731 -3.06531 0.07666 -0.00194 3.14003 0.00226 -3.14067 -3.13452 0.00574 0.94595 -1.13220 3.05636 -2.20063 2.00441 -0.09022 0.00068 3.14068 -3.14130 -0.00129 -2.95179 -0.84734 1.23896 0.19021 2.29466 -1.90223 -0.00350 -3.14098 3.13944 0.00197 0.00197 3.13945 -3.13801 -0.00054 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000012 0.004743 0.001153 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.302272e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 8 9 11 12 11 5 6 7 10 11 20 8 21 22 9 23 24 25 26 27 28 29 30 31 13 14 15 17 16 18 19 32 19 33 34 35 36 37 38 39 40 1.4725 1.4697 1.4176 1.442 1.2427 1.4818 1.4904 1.4876 1.552 1.5392 1.1199 1.5357 1.104 1.1199 1.5382 1.1202 1.1036 1.1107 1.1024 1.1116 1.1027 1.1028 1.1025 1.1039 1.4158 1.4156 1.4164 1.516 1.4175 1.5153 1.4123 1.096 1.4117 1.0961 1.1048 1.1068 1.103 1.1028 1.1055 1.106 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 11 5 5 6 4 4 4 10 10 11 4 4 4 8 8 21 4 4 4 9 9 23 1 1 1 6 6 25 1 1 1 7 7 27 5 5 5 29 29 30 2 2 3 2 2 13 12 12 15 12 12 16 13 13 19 14 14 19 13 13 13 34 34 35 14 14 14 37 37 38 15 15 16 1 2 4 4 4 5 5 5 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 9 12 6 7 7 10 11 20 11 20 20 8 21 22 21 22 22 9 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 29 30 31 30 31 31 3 5 5 13 14 14 15 17 17 16 18 18 19 32 32 19 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 40 40 108.96 119.8571 112.1742 113.6508 109.8916 112.9473 110.4019 111.9059 107.2177 107.8368 106.192 110.2346 109.1128 111.1492 108.5322 109.1854 108.5699 109.9823 111.6276 109.7634 109.058 108.1475 108.178 111.3103 109.7703 105.5938 109.3232 111.0186 109.7667 111.6338 109.722 105.6612 109.276 110.7926 109.6971 109.6522 111.2503 110.165 107.4583 109.1876 109.0656 123.4943 108.0282 128.4534 116.3093 119.824 123.725 117.2761 120.9952 121.7281 116.9993 121.6316 121.3691 120.8095 119.0239 120.1666 121.0587 118.8803 120.0609 111.3724 111.2922 110.8085 106.814 108.5263 107.8598 110.8326 111.5151 110.7955 108.1671 108.004 107.3769 120.1311 119.9515 119.9169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 12 12 11 11 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 11 11 11 20 20 20 4 4 10 10 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 2 2 14 14 2 2 13 13 12 12 17 17 12 12 12 15 15 15 12 12 18 18 12 12 12 16 16 16 13 13 32 32 14 14 33 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 8 8 8 9 9 9 11 11 12 12 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 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 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 6 25 26 7 27 28 3 5 13 14 10 11 20 10 11 20 8 21 22 8 21 22 9 23 24 9 23 24 29 30 31 29 30 31 29 30 31 2 3 2 3 2 3 1 25 26 1 25 26 1 25 26 1 27 28 1 27 28 1 27 28 15 17 15 17 16 18 16 18 19 32 19 32 34 35 36 34 35 36 19 33 19 33 37 38 39 37 38 39 16 40 16 40 15 40 15 -58.2795 62.8947 -178.8487 58.3645 -62.9304 178.8821 -0.0045 178.3471 109.331 -74.836 178.385 -61.5868 56.4628 52.9627 172.9909 -68.9595 175.6294 56.5355 -63.1632 -56.9143 -176.0082 64.2931 -176.7145 62.0923 -57.8454 56.6562 -64.537 175.5253 172.0177 -69.2523 51.8241 50.1793 168.9093 -70.0143 -63.7993 54.9308 176.0071 155.1277 -26.6277 -81.4536 96.791 33.6279 -148.1275 58.3842 -63.0511 175.7067 177.8312 56.3959 -64.8463 -63.9871 174.5777 53.3355 -58.331 63.2225 -175.7977 64.3896 -174.057 -53.0771 -178.1865 -56.6331 64.3467 175.6722 -4.6047 0.0191 179.7423 -175.6071 4.4109 -0.0989 179.9191 0.1292 -179.9515 -179.5918 0.3276 54.273 -64.7985 175.186 -126.0164 114.9122 -5.1033 0.0328 179.9418 -179.9851 -0.0762 -169.2796 -48.7096 70.8355 10.7392 131.3092 -109.1457 -0.1944 -179.9596 179.8872 0.1219 0.1102 179.8755 -179.7977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.16539999999986 AuxInfo=1/0/N:17,18,10,19,15,16,6,7,8,9,13,14,5,12,11,4,3,1,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,11.3,12.3,14.3,15.3,17.1/rA:40OOO1NCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s1s7;s5;s2s3s5;s2;s12;s12;s13;s14;s13;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s15;s16;s17;s17;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.080803 0.000000 5.212053 2.336482 0.000000 2.846288 3.549666 2.790784 0.000000 4.196906 2.362398 2.442892 1.461427 0.000000 2.426355 3.776404 3.057492 1.469502 2.412496 0.000000 2.426022 4.718092 4.223409 1.469400 2.412503 2.408040 0.000000 1.428158 5.269175 4.174541 2.451735 3.759160 1.526024 2.826857 0.000000 1.428020 5.964289 5.070482 2.451297 3.758929 2.826739 1.526057 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0.000000 2.778312 5.019807 4.972688 2.167086 2.797935 2.754992 1.120214 3.315176 2.178571 3.343475 4.242173 6.421384 7.052435 7.323651 8.457852 8.680677 6.508566 7.111689 9.181180 2.712069 3.771263 2.589193 0.000000 3.421210 5.090048 4.653761 2.130971 2.729221 3.398737 1.103561 3.847824 2.154363 2.572714 4.107577 6.449390 7.380103 7.036008 8.721123 8.437514 7.195552 6.470803 9.187357 3.226437 4.231556 3.767590 1.801126 0.000000 2.123320 5.704123 4.064125 2.752401 4.100897 2.172769 3.274815 1.110702 2.666418 5.144868 4.403663 6.592282 7.083871 7.319221 8.225377 8.423805 6.737810 7.251360 8.831443 4.708342 2.461913 3.095712 3.997391 4.056385 0.000000 2.063106 6.036176 4.889699 3.445299 4.643309 2.188184 3.851845 1.102398 3.325216 5.959115 4.993422 6.913581 7.081997 7.905306 8.242471 8.945118 6.370482 8.128496 9.098299 4.851683 2.539003 2.482727 4.105572 4.883256 1.810284 0.000000 2.120934 6.334053 5.039185 2.749319 4.112639 3.268701 2.174991 2.665651 1.111601 4.504112 5.036298 7.503478 8.294449 8.090840 9.556570 9.383282 8.045150 7.628184 10.045880 4.781709 4.050947 3.986661 3.096649 2.459213 2.452492 3.654421 0.000000 2.061830 7.008855 6.226890 3.440356 4.659167 3.845142 2.187771 3.326799 1.102746 5.012649 5.910024 8.324728 9.018689 9.077092 10.372520 10.422042 8.541719 8.685447 11.007899 4.969026 4.877844 4.091699 2.478182 2.528762 3.656309 4.111785 1.810530 0.000000 6.271433 2.702359 3.573918 3.464254 2.185480 4.646380 4.009131 5.924672 5.448927 1.102814 2.634761 3.846090 5.051474 4.115457 6.219911 5.502163 5.417264 3.452304 6.410655 2.524280 4.764254 4.894312 4.257785 3.641213 6.070594 6.809281 5.596515 6.088328 0.000000 5.214762 3.941475 4.361704 2.884832 2.205617 4.238516 2.745612 5.270456 4.187234 1.102502 3.460804 5.289461 6.349811 5.756227 7.642674 7.167028 6.381493 5.118946 7.996580 2.489782 4.756679 4.422434 2.917795 2.149609 5.521477 6.233213 4.472477 4.610809 1.777990 0.000000 5.352417 3.643833 3.278546 2.736727 2.192870 4.150276 3.179226 5.082506 4.340962 1.103896 2.810225 4.758542 6.000237 4.921482 7.164923 6.307209 6.346610 4.043305 7.297816 3.097192 4.377633 4.735497 3.859348 2.627852 4.982322 6.101657 4.203870 5.022273 1.798612 1.796996 0.000000 9.798243 4.594457 5.633141 7.716304 6.799938 7.342632 9.050682 8.588926 10.064315 7.651572 5.552577 3.414448 2.171139 3.948027 1.096013 3.441037 2.765295 5.463340 2.179814 6.586193 6.467289 7.279752 9.097904 9.519280 8.799392 8.625166 10.277622 11.028947 7.168300 8.512937 8.130152 0.000000 10.422415 4.635030 5.108920 7.742646 6.671233 8.092831 9.047275 9.312809 10.140669 6.736560 5.312393 3.411583 3.942530 2.170648 3.440485 1.096091 5.458332 2.756069 2.178203 6.995344 7.305649 8.495121 9.464737 9.055444 9.128514 9.791602 9.991793 11.113220 6.037690 7.744517 6.752431 4.346632 0.000000 7.200174 2.714504 4.471873 5.220099 4.255488 4.898135 6.251609 6.328989 7.408063 5.271477 3.703890 2.843119 2.176998 4.203080 3.325859 4.870680 1.104758 5.264323 4.528866 3.593506 4.446451 4.461768 5.997492 6.789754 6.882885 6.472859 7.910111 8.206714 4.971776 5.833444 6.087811 3.586374 5.946105 0.000000 6.455869 2.919213 3.675815 4.756269 4.178953 4.083447 5.993631 5.332080 6.880097 5.484133 3.345051 2.911509 2.177515 4.249763 3.263670 4.867422 1.106756 5.342549 4.480623 3.843200 3.341912 3.859350 5.947286 6.684447 5.769183 5.329546 7.256358 7.801506 5.438489 6.192833 6.080524 3.485140 5.942772 1.775604 0.000000 8.154611 3.922371 5.172189 6.421557 5.645117 5.823586 7.595701 7.081891 8.574013 6.769698 4.781662 3.461661 2.168592 4.663349 2.660212 4.875386 1.103000 6.008425 4.068987 5.153905 5.126560 5.471350 7.431528 8.227855 7.550677 7.012205 8.997303 9.448862 6.491565 7.445986 7.449458 2.403331 5.952007 1.792056 1.786141 0.000000 9.338453 3.999489 4.295527 6.509628 5.418863 7.261644 7.619149 8.452130 8.757605 5.022556 4.365915 3.460943 4.659399 2.168170 4.874409 2.659754 5.999263 1.102767 4.066101 5.943876 6.715295 7.779049 8.136396 7.385114 8.208729 9.161519 8.531005 9.640381 4.310314 5.982923 4.851882 5.950348 2.402871 6.192834 6.308176 6.820407 0.000000 8.104790 2.752527 3.582291 5.194162 3.937841 6.077812 6.174984 7.377403 7.457721 3.415287 3.192803 2.822573 4.190392 2.178775 4.878683 3.351800 5.232363 1.105471 4.550230 4.361455 5.724195 6.473388 6.573071 5.917700 7.302887 8.145448 7.386745 8.269074 2.580059 4.318240 3.487503 5.954202 3.624574 5.154964 5.510995 6.192562 1.788394 0.000000 7.660281 3.090282 2.648418 4.918120 4.034566 5.656690 6.100091 6.749152 7.119854 3.849607 2.932817 2.954340 4.280815 2.170145 4.870011 3.218021 5.385581 1.105992 4.449264 4.763290 5.121002 6.302319 6.729700 5.952390 6.445895 7.485779 6.842670 8.052711 3.468471 4.914516 3.545448 5.945745 3.410319 5.617540 5.395032 6.336702 1.786970 1.782017 0.000000 11.047467 5.323536 6.062339 8.637980 7.622900 8.587019 10.020348 9.816463 11.072154 8.099438 6.209255 3.884424 3.449305 3.451787 2.177032 2.176119 4.737073 4.732570 1.095440 7.684450 7.677997 8.780677 10.269711 10.270319 9.789396 10.039724 11.077453 12.075309 7.461572 9.073090 8.338653 2.509999 2.507113 5.445302 5.375676 4.755797 4.750476 5.472905 5.328596 0.000000 0.8454550 0.1789828 0.1620153 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= 226 226 226 226 226 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 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= 12246 NPrTT= 61887 LenC2= 10835 LenP2D= 34430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.12D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 223 223 223 223 223 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -863.064333430059 -863.046313777260 0.018019652799 -863.275839222462 -0.229525445202 -862.733795113551 0.542044108911 -863.411072177396 -0.677277063845 -863.452349556469 -0.041277379074 -863.455665038886 -0.003315482417 -863.455726797662 -0.000061758776 -863.455738116078 -0.000011318416 -863.455759084191 -0.000020968112 -863.455759286493 -0.000000202303 -863.455759334118 -0.000000047625 -863.455759431307 -0.000000097189 -863.455759450499 -0.000000019192 -863.455759451342 -0.000000000843 -863.455759451433 -0.000000000091 -863.455759451472 -0.000000000039 -863.455759451 17 8.605936363251e+02 -5.019324652157e+03 1.792625167278e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777808. IVT= 183350 IEndB= 183350 NGot= 2818572288 MDV= 2453119033 LenX= 2453119033 LenY= 2453064768 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.47861512e-01 -5.27716553e-01 -5.65031513e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025391828 0.019438143 -0.011827872 0.010390001 -0.004781494 -0.007163549 -0.012582153 0.007002893 0.024304143 0.000219077 -0.001538815 0.007109640 0.005284590 -0.001449037 0.010276599 0.007133691 0.007352335 0.009886967 0.009385892 -0.000984825 0.012852309 -0.011265194 0.008074524 0.000352364 0.002838230 -0.010544435 -0.004530419 -0.011771022 -0.015290092 -0.001880307 0.023466560 -0.013641866 -0.019408159 -0.010950683 0.001303581 -0.002651916 0.000267419 0.026446994 -0.006303226 -0.014782133 -0.023249668 0.007361120 -0.009862793 0.004313170 0.002867562 -0.010191440 0.002623439 0.003200563 0.003756454 0.003419636 -0.006982280 0.001585393 -0.006905444 -0.003023947 -0.010170530 0.004338226 0.005087770 -0.004333314 0.001508848 -0.012933386 -0.007469631 -0.003595109 0.003557882 0.001126852 0.005869186 -0.013372087 0.003559420 0.001641414 -0.013994462 -0.004288582 -0.006230290 0.000847929 -0.004550514 -0.004018570 0.009169719 0.002267959 0.005630990 -0.002697261 -0.003884544 -0.005348805 0.009289014 0.005481506 0.000871884 -0.003719148 -0.005143434 -0.002598449 -0.003197034 0.003682632 -0.000703679 -0.002957915 0.002662342 0.002694712 0.004991782 0.001112876 0.006244060 -0.001671443 -0.002097386 -0.005984139 0.001440719 0.006152652 -0.002342549 -0.003208761 0.007874065 0.002719256 0.003061708 -0.002546641 0.004521704 0.001181124 -0.004140586 -0.001259813 0.002629920 0.005618155 -0.003447997 -0.004012442 0.006599179 -0.004277113 0.003796542 -0.005826190 0.002177198 0.002270236 0.026446994 0.008400251 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -863.476069324656 -863.476105842772 -0.000036518115 -863.476152727446 -0.000046884675 -863.476149994482 0.000002732965 -863.476153412135 -0.000003417653 -863.476153394411 0.000000017724 -863.476153473952 -0.000000079541 -863.476153478439 -0.000000004487 -863.476153478547 -0.000000000108 -863.476153478538 0.000000000009 -863.476153479 10 8.592229420762e+02 -4.942257327499e+03 1.755016549935e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777808. IVT= 183350 IEndB= 183350 NGot= 2818572288 MDV= 2453119033 LenX= 2453119033 LenY= 2453064768 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.814000 -18.770287 -18.756758 -14.000967 -10.036361 -9.962424 -9.954898 -9.939208 -9.936661 -9.925591 -9.922689 -9.922317 -9.920726 -9.907399 -9.906351 -9.906118 -9.902632 -9.896014 -9.893779 -1.016295 -0.945289 -0.931358 -0.849015 -0.785697 -0.720092 -0.716233 -0.699578 -0.687819 -0.640601 -0.627291 -0.617681 -0.601305 -0.581191 -0.549150 -0.529862 -0.510238 -0.499304 -0.462950 -0.453488 -0.440690 -0.435202 -0.420696 -0.419087 -0.415102 -0.407865 -0.390423 -0.384257 -0.381477 -0.375646 -0.370191 -0.368325 -0.364603 -0.361603 -0.358509 -0.346081 -0.336886 -0.335184 -0.332808 -0.329436 -0.315866 -0.311977 -0.309027 -0.304014 -0.299361 -0.269692 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0.924403 0.947018 0.956302 0.968796 0.983125 0.992797 1.006785 1.025394 1.034096 1.048014 1.072294 1.077464 1.086029 1.097501 1.104463 1.116333 1.124320 1.133473 1.141810 1.142206 1.159917 1.168355 1.184391 1.194229 1.207263 1.223963 1.247462 1.271008 1.275665 1.304752 1.325487 1.407695 1.445699 1.507396 1.568122 1.709124 1.737140 1.781114 22.301375 22.403406 22.495522 22.544226 22.556004 22.585855 22.592677 22.614706 22.626612 22.641458 22.642926 22.660395 22.674376 22.689115 22.791752 31.539638 41.525492 41.543281 41.568352 29.114928 29.116137 29.118269 22.049135 15.956248 15.955000 15.957977 15.958315 15.958311 15.957312 15.955030 15.955187 15.957003 15.955687 15.955066 15.955153 15.955945 15.956027 15.955485 2.494983 2.802288 2.388870 1.829208 1.550475 1.563410 1.506507 1.492750 1.623973 1.543698 1.568773 1.515139 1.616095 1.616805 1.625106 1.466407 1.501551 1.420117 1.345517 1.283039 1.315152 1.342836 1.465308 1.168815 1.153538 1.924944 1.398792 1.378888 1.521709 1.261587 1.232024 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2.645356 2.718816 2.505181 2.407605 2.549377 2.446552 2.700694 2.672472 2.832070 2.952132 2.968695 2.931165 2.971240 2.949512 2.879387 2.910843 2.955281 2.922709 2.980929 2.942312 2.855425 3.000187 2.825104 2.681362 2.757754 2.630378 2.702354 2.805179 2.686464 2.662641 2.703270 2.649880 2.819810 2.698668 2.881142 2.704218 2.722423 2.774599 2.836238 2.749236 2.635642 2.654817 2.741471 2.790544 2.679420 3.532965 2.919950 2.892154 3.872592 5.179420 5.183238 5.469486 57.409388 57.405167 57.403607 57.409071 57.411941 57.403240 57.395611 57.393771 57.399392 57.387082 57.391697 57.390198 57.394412 57.389641 57.384147 80.071832 105.847466 105.845665 105.838358 8.592229420762D+02 PT10658.100S 2017-08-28T03:36:54.000+02:00 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 O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.222456 -0.268821 -0.151603 -0.073200 -0.095939 -0.346555 -0.350175 -0.355008 -0.346087 -0.790402 0.115873 0.084414 0.365289 0.375979 -0.422037 -0.434399 -0.820535 -0.828343 -0.227728 0.239224 0.231201 0.192091 0.193072 0.225406 0.204608 0.215913 0.198659 0.216664 0.240902 0.237948 0.252626 0.242705 0.242419 0.238784 0.241247 0.230738 0.230758 0.236071 0.249724 0.230974 0.00000 -9.96242 -9.95490 -9.93921 -9.93666 -9.92559 -9.92269 -9.92232 -9.92073 -9.90740 -9.90635 -9.90612 -9.90263 -9.89601 -9.89378 -1.01630 -0.94529 -0.93136 -0.84901 -0.78570 -0.72009 -0.71623 -0.69958 -0.68782 -0.64060 -0.62729 -0.61768 -0.60130 -0.58119 -0.54915 -0.52986 -0.51024 -0.49930 -0.46295 -0.45349 -0.44069 -0.43520 -0.42070 -0.41909 -0.41510 -0.40787 -0.39042 -0.38426 -0.38148 -0.37565 -0.37019 -0.36833 -0.36460 -0.36160 -0.35851 -0.34608 -0.33689 -0.33518 -0.33281 -0.32944 -0.31587 -0.31198 -0.30903 -0.30401 -0.29936 -0.26969 -0.25627 -0.23703 -0.21782 -0.21530 -0.20206 -0.17522 -0.05877 -0.03771 -0.03524 0.04997 0.05418 0.07472 0.07829 0.09008 0.09268 0.10436 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1.40770 1.44570 1.50740 1.56812 1.70912 1.73714 1.78111 22.30138 22.40341 22.49552 22.54423 22.55600 22.58585 22.59268 22.61471 22.62661 22.64146 22.64293 22.66040 22.67438 22.68911 22.79175 31.53964 41.52549 41.54328 41.56835 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81400 -18.77029 -18.75676 -14.00097 -10.03636 -9.96242 -9.95490 -9.93921 -9.93666 -9.92559 -9.92269 -9.92232 -9.92073 -9.90740 -9.90635 -9.90612 -9.90263 -9.89601 -9.89378 -1.01630 -0.94529 -0.93136 -0.84901 -0.78570 -0.72009 -0.71623 -0.69958 -0.68782 -0.64060 -0.62729 -0.61768 -0.60130 -0.58119 -0.54915 -0.52986 -0.51024 -0.49930 -0.46295 -0.45349 -0.44069 -0.43520 -0.42070 -0.41909 -0.41510 -0.40787 -0.39042 -0.38426 -0.38148 -0.37565 -0.37019 -0.36833 -0.36460 -0.36160 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1S 2S 39 H 1S 2S 40 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 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 C 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 H 1S|2S|21 H 1S|2S|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 1.13242 0.85935 0.95006 0.90142 1.10676 0.99664 1.29814 0.33537 0.21721 0.44710 1.13234 0.85932 0.94237 0.91657 0.99301 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-0.073376 -0.342081 -0.338894 -0.332784 -0.326907 -0.753307 0.145189 0.121698 0.334771 0.351731 -0.410573 -0.411811 -0.800936 -0.818646 -0.226420 0.224240 0.235484 0.188868 0.188704 0.220379 0.203020 0.214307 0.194980 0.213746 0.240234 0.233070 0.241383 0.235669 0.234450 0.242946 0.236724 0.223160 0.226959 0.228260 0.266761 0.226504 0.00000 -5.35141271e-01 -4.76608536e-01 -7.58975039e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3602 -1.2114 -1.9291 2.6531 -116.6457 -103.7152 -118.0388 -9.0824 -4.9536 -1.1931 -3.8458 9.0847 -5.2389 -9.0824 -4.9536 -1.1931 -146.3578 11.6624 -6.9091 -20.4617 -45.6666 8.6264 3.7055 3.1926 -1.5383 17.3094 -7335.4921 -1339.3566 -550.4387 -315.3997 -255.9377 59.4284 30.5751 -67.0715 38.8502 -1349.7228 -1291.3196 -314.1515 -19.3128 -13.7290 35.3196 0 -863.4761535 7.031E-9 2.324E-5 -2.8592581,6.7542278,-3.8949697,-6.7525154,-3.6828725,-0.8870468 C01 [X(C15H21N1O3)] -0.5351413 -0.4766085 -0.758975 @ 0.000031698 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0.000006008 -0.000003341 0.000006177 -0.000001314 -0.000009815 0.000004680 -0.000010670 -0.000000480 0.000002593 0.000000495 0.000003231 0.000007098 -0.000001316 -0.000001709 -0.000003810 -0.000007244 0.000007764 0.000006483 0.000001139 -0.000008876 0.000002498 -0.000001170 0.000002287 -0.000000557 0.000012685 -0.000012193 0.000004413 -0.000002351 0.000009159 -0.000002927 0.000009562 0.000000937 0.000009760 0.000005366 0.000013296 -0.000008573 0.000003990 0.000004576 0.000003230 242.16539999999986 AuxInfo=1/0/N:17,18,10,19,15,16,6,7,8,9,13,14,5,12,11,4,3,1,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,11.3,12.3,14.3,15.3,17.1/rA:40OOO1NCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s1s7;s5;s2s3s5;s2;s12;s12;s13;s14;s13;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s15;s16;s17;s17;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000121283 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H21NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.16539999999986 0 1 AuxInfo=1/0/N:17,18,10,19,15,16,6,7,8,9,13,14,5,12,11,4,3,1,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,11.3,12.3,14.3,15.3,17.1/rA:40OOO1NCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s1s7;s5;s2s3s5;s2;s12;s12;s13;s14;s13;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s15;s16;s17;s17;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22863.inp" -scrdir="/scratch/" chk=000121283-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000121283 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000212 0.000053 0.067517 0.027396 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.137162e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1464.5417144693 232 540 232 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 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 0 242.16539999999986 AuxInfo=1/0/N:17,18,10,19,15,16,6,7,8,9,13,14,5,12,11,4,3,1,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,11.3,12.3,14.3,15.3,17.1/rA:40OOO1NCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s1s7;s5;s2s3s5;s2;s12;s12;s13;s14;s13;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s15;s16;s17;s17;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.351414 0.000000 5.361318 2.344877 0.000000 2.918088 3.655947 2.908669 0.000000 4.320497 2.393617 2.508473 1.481837 0.000000 2.484043 4.008496 3.186293 1.490360 2.466591 0.000000 2.488576 4.856804 4.355175 1.487607 2.485447 2.437792 0.000000 1.472539 5.483632 4.261405 2.482500 3.816145 1.535717 2.867311 0.000000 1.469719 6.120793 5.179019 2.478486 3.827566 2.859846 1.538187 2.394741 0.000000 5.257155 3.059680 3.341679 2.529442 1.552049 3.861417 2.959013 5.010699 4.366059 0.000000 5.222060 1.417639 1.242710 2.480956 1.539188 2.958418 3.831373 4.320251 4.948627 2.488412 0.000000 7.511916 1.442009 2.829447 4.906032 3.766625 5.078770 6.207743 6.477321 7.381430 4.345109 2.474773 0.000000 7.968799 2.427687 3.737966 5.661641 4.652614 5.488489 6.971732 6.855812 8.072630 5.486626 3.443483 1.415811 0.000000 8.410916 2.472560 3.278035 5.681941 4.544039 6.064149 6.968488 7.378614 8.126689 4.747145 3.219077 1.415553 2.496749 0.000000 9.264945 3.716588 4.771807 6.987894 5.999602 6.783070 8.337144 8.078030 9.399683 6.738835 4.691756 2.418426 1.416413 2.852016 0.000000 9.639788 3.744178 4.426095 7.003307 5.916828 7.246764 8.334118 8.516631 9.444753 6.163588 4.531559 2.415603 2.846443 1.417542 2.447299 0.000000 7.353307 2.837524 4.171464 5.414727 4.571051 4.955123 6.614356 6.301447 7.652862 5.676722 3.695911 2.552106 1.515967 3.876783 2.561796 4.362247 0.000000 8.316865 2.929344 3.305096 5.476536 4.360094 6.193510 6.625586 7.428183 7.787345 4.111306 3.274458 2.559302 3.881753 1.515345 4.367329 2.557741 5.107274 0.000000 10.023713 4.228394 5.058264 7.569716 6.531935 7.559919 8.938689 8.829034 10.016144 7.026627 5.133425 2.788986 2.459682 2.463176 1.412317 1.411716 3.858501 3.857234 0.000000 4.585933 2.409272 3.281487 2.165221 1.119869 2.731659 2.855139 4.179496 4.258979 2.174337 2.141152 3.828463 4.483811 4.826205 5.887438 6.146674 4.133321 4.873797 6.593577 0.000000 3.422367 3.566433 2.503074 2.125442 2.684414 1.104013 3.393590 2.157551 3.841544 4.147279 2.546175 4.395030 4.714393 5.372297 5.923120 6.447616 4.280498 5.663215 6.686497 3.021029 0.000000 2.770600 4.144621 3.916203 2.163287 2.774989 1.119924 2.746444 2.177855 3.301472 4.205440 3.416267 5.259840 5.483822 6.409521 6.822091 7.571140 4.683913 6.682655 7.752104 2.567646 1.805705 0.000000 2.778312 5.019807 4.972688 2.167085 2.797934 2.754991 1.120214 3.315176 2.178571 3.343474 4.242172 6.421384 7.052435 7.323650 8.457852 8.680676 6.508566 7.111689 9.181179 2.712068 3.771262 2.589193 0.000000 3.421210 5.090048 4.653761 2.130970 2.729220 3.398737 1.103560 3.847823 2.154362 2.572715 4.107577 6.449390 7.380103 7.036009 8.721123 8.437514 7.195552 6.470803 9.187356 3.226437 4.231555 3.767590 1.801126 0.000000 2.123319 5.704123 4.064126 2.752401 4.100897 2.172768 3.274815 1.110702 2.666418 5.144868 4.403663 6.592281 7.083871 7.319222 8.225378 8.423805 6.737810 7.251361 8.831443 4.708341 2.461913 3.095711 3.997391 4.056384 0.000000 2.063106 6.036176 4.889700 3.445299 4.643309 2.188183 3.851846 1.102399 3.325217 5.959115 4.993422 6.913581 7.081997 7.905306 8.242470 8.945118 6.370482 8.128496 9.098299 4.851683 2.539003 2.482726 4.105572 4.883256 1.810283 0.000000 2.120933 6.334053 5.039186 2.749319 4.112638 3.268701 2.174990 2.665651 1.111600 4.504112 5.036298 7.503478 8.294449 8.090840 9.556570 9.383282 8.045150 7.628185 10.045879 4.781708 4.050946 3.986661 3.096649 2.459212 2.452492 3.654421 0.000000 2.061830 7.008855 6.226890 3.440355 4.659166 3.845141 2.187771 3.326798 1.102746 5.012648 5.910024 8.324728 9.018688 9.077092 10.372520 10.422041 8.541719 8.685447 11.007899 4.969025 4.877843 4.091699 2.478181 2.528762 3.656308 4.111785 1.810530 0.000000 6.271434 2.702359 3.573918 3.464255 2.185481 4.646381 4.009131 5.924672 5.448927 1.102814 2.634761 3.846089 5.051473 4.115457 6.219911 5.502163 5.417264 3.452304 6.410654 2.524280 4.764254 4.894312 4.257785 3.641214 6.070594 6.809282 5.596515 6.088328 0.000000 5.214763 3.941475 4.361704 2.884832 2.205617 4.238516 2.745612 5.270456 4.187234 1.102501 3.460804 5.289461 6.349811 5.756226 7.642674 7.167028 6.381492 5.118946 7.996580 2.489781 4.756678 4.422434 2.917795 2.149610 5.521477 6.233214 4.472478 4.610810 1.777990 0.000000 5.352417 3.643833 3.278546 2.736727 2.192870 4.150276 3.179226 5.082506 4.340962 1.103896 2.810225 4.758542 6.000237 4.921482 7.164924 6.307209 6.346610 4.043306 7.297816 3.097192 4.377632 4.735497 3.859347 2.627852 4.982322 6.101657 4.203870 5.022273 1.798613 1.796996 0.000000 9.798243 4.594457 5.633141 7.716304 6.799938 7.342632 9.050682 8.588926 10.064315 7.651572 5.552577 3.414448 2.171139 3.948026 1.096012 3.441037 2.765295 5.463340 2.179814 6.586193 6.467289 7.279752 9.097903 9.519280 8.799393 8.625166 10.277622 11.028946 7.168300 8.512937 8.130152 0.000000 10.422415 4.635030 5.108919 7.742646 6.671233 8.092831 9.047275 9.312809 10.140668 6.736560 5.312393 3.411583 3.942529 2.170648 3.440485 1.096090 5.458332 2.756068 2.178203 6.995344 7.305649 8.495120 9.464736 9.055444 9.128514 9.791601 9.991793 11.113220 6.037689 7.744516 6.752431 4.346632 0.000000 7.200174 2.714504 4.471873 5.220099 4.255489 4.898135 6.251610 6.328989 7.408063 5.271478 3.703891 2.843119 2.176998 4.203080 3.325858 4.870680 1.104757 5.264323 4.528865 3.593507 4.446452 4.461769 5.997492 6.789754 6.882885 6.472859 7.910111 8.206714 4.971776 5.833444 6.087811 3.586373 5.946105 0.000000 6.455868 2.919213 3.675815 4.756269 4.178953 4.083447 5.993631 5.332080 6.880097 5.484133 3.345052 2.911509 2.177515 4.249763 3.263670 4.867423 1.106757 5.342550 4.480623 3.843200 3.341912 3.859350 5.947286 6.684447 5.769183 5.329545 7.256358 7.801505 5.438489 6.192833 6.080524 3.485140 5.942772 1.775604 0.000000 8.154611 3.922371 5.172189 6.421558 5.645117 5.823586 7.595702 7.081892 8.574014 6.769698 4.781662 3.461661 2.168592 4.663349 2.660211 4.875386 1.103001 6.008425 4.068987 5.153906 5.126560 5.471351 7.431528 8.227855 7.550677 7.012205 8.997304 9.448861 6.491565 7.445986 7.449458 2.403330 5.952007 1.792056 1.786142 0.000000 9.338453 3.999489 4.295527 6.509628 5.418863 7.261644 7.619149 8.452130 8.757604 5.022556 4.365914 3.460942 4.659399 2.168171 4.874410 2.659754 5.999263 1.102767 4.066101 5.943876 6.715295 7.779049 8.136396 7.385114 8.208729 9.161519 8.531006 9.640381 4.310314 5.982923 4.851882 5.950348 2.402871 6.192834 6.308176 6.820407 0.000000 8.104789 2.752527 3.582291 5.194163 3.937841 6.077812 6.174985 7.377402 7.457720 3.415287 3.192802 2.822573 4.190392 2.178775 4.878683 3.351800 5.232363 1.105471 4.550230 4.361455 5.724195 6.473388 6.573070 5.917700 7.302887 8.145448 7.386745 8.269074 2.580058 4.318239 3.487503 5.954203 3.624574 5.154964 5.510996 6.192562 1.788394 0.000000 7.660281 3.090282 2.648418 4.918121 4.034566 5.656691 6.100091 6.749153 7.119853 3.849607 2.932817 2.954340 4.280815 2.170145 4.870011 3.218020 5.385581 1.105993 4.449263 4.763290 5.121003 6.302319 6.729700 5.952390 6.445895 7.485779 6.842671 8.052711 3.468471 4.914516 3.545448 5.945745 3.410319 5.617540 5.395033 6.336702 1.786970 1.782016 0.000000 11.047466 5.323536 6.062338 8.637981 7.622901 8.587020 10.020348 9.816463 11.072154 8.099438 6.209254 3.884424 3.449305 3.451787 2.177032 2.176119 4.737073 4.732569 1.095440 7.684450 7.677997 8.780677 10.269711 10.270319 9.789396 10.039724 11.077453 12.075308 7.461571 9.073089 8.338653 2.509999 2.507113 5.445302 5.375677 4.755797 4.750476 5.472905 5.328596 0.000000 C15H21NO3 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 0 242.16539999999986 AuxInfo=1/0/N:17,18,10,19,15,16,6,7,8,9,13,14,5,12,11,4,3,1,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,11.3,12.3,14.3,15.3,17.1/rA:40OOO1NCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s1s7;s5;s2s3s5;s2;s12;s12;s13;s14;s13;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s15;s16;s17;s17;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8454550 0.1789828 0.1620153 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= 12246 NPrTT= 61887 LenC2= 10835 LenP2D= 34430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.12D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 224 224 225 225 225 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -863.107856188552 -863.059474560167 0.048381628385 -863.285725913157 -0.226251352990 -862.812266202014 0.473459711144 -863.441056488775 -0.628790286762 -863.472280598541 -0.031224109765 -863.475983592080 -0.003702993539 -863.476084236606 -0.000100644526 -863.476097999316 -0.000013762710 -863.476120771172 -0.000022771856 -863.476120875296 -0.000000104125 -863.476120970313 -0.000000095017 -863.476121127828 -0.000000157514 -863.476121156702 -0.000000028875 -863.476121157294 -0.000000000592 -863.476121157373 -0.000000000079 -863.476121157370 0.000000000002 -863.476121157 17 8.592231442909e+02 -4.942257988276e+03 1.755017008359e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371778196. IVT= 183738 IEndB= 183738 NGot= 2818572288 MDV= 2453118645 LenX= 2453118645 LenY= 2453064380 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= 27028 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 2818571652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371606207. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 2.66D+02 7.96D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 1.14D+02 4.18D+00. 120 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 2.16D-01 5.27D-02. 120 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 1.06D-04 8.58D-04. 68 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 6.51D-09 1.07D-05. 6 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 5.92D-13 8.85D-08. 3 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 4.57D-16 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 557 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.187 8.570 175.224 13.255 -6.757 128.871 333.225 16.431 307.935 31.820 -23.865 248.755 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2471S 2017-08-28T03:42:08.000+02:00 -18.81400 -18.77028 -18.75675 -14.00095 -10.03636 -9.96242 -9.95489 -9.93921 -9.93666 -9.92559 -9.92268 -9.92231 -9.92072 -9.90739 -9.90634 -9.90611 -9.90263 -9.89601 -9.89378 -1.01629 -0.94529 -0.93135 -0.84901 -0.78569 -0.72009 -0.71623 -0.69958 -0.68782 -0.64060 -0.62729 -0.61768 -0.60130 -0.58119 -0.54915 -0.52986 -0.51024 -0.49930 -0.46295 -0.45349 -0.44069 -0.43520 -0.42069 -0.41908 -0.41510 -0.40787 -0.39042 -0.38426 -0.38148 -0.37564 -0.37019 -0.36832 -0.36460 -0.36160 -0.35851 -0.34608 -0.33688 -0.33518 -0.33281 -0.32943 -0.31586 -0.31198 -0.30902 -0.30401 -0.29936 -0.26969 -0.25627 -0.23703 -0.21782 -0.21530 -0.20206 -0.17521 -0.05876 -0.03771 -0.03524 0.04996 0.05418 0.07473 0.07830 0.09008 0.09268 0.10436 0.10496 0.10946 0.11340 0.12016 0.12519 0.13125 0.13402 0.13496 0.14040 0.14591 0.14728 0.15035 0.15525 0.16052 0.16373 0.16753 0.17139 0.17631 0.17995 0.18334 0.18573 0.19544 0.19858 0.20356 0.20899 0.21303 0.21807 0.23209 0.24009 0.24296 0.24436 0.24851 0.25724 0.26405 0.28351 0.29202 0.30086 0.30293 0.31127 0.31636 0.31891 0.32850 0.33598 0.34400 0.34905 0.35849 0.36478 0.36813 0.36966 0.37121 0.37180 0.39033 0.39251 0.39676 0.40224 0.40954 0.41290 0.42178 0.43324 0.43783 0.44382 0.44828 0.44972 0.46452 0.46561 0.47867 0.48857 0.50491 0.52586 0.53811 0.54732 0.55537 0.57212 0.59576 0.61055 0.62240 0.64819 0.66586 0.67177 0.68372 0.70290 0.72039 0.74362 0.75635 0.78312 0.80372 0.84872 0.85773 0.86216 0.88634 0.89965 0.90422 0.91091 0.91449 0.92440 0.94701 0.95630 0.96880 0.98312 0.99281 1.00677 1.02541 1.03410 1.04802 1.07230 1.07746 1.08602 1.09750 1.10447 1.11633 1.12433 1.13348 1.14181 1.14222 1.15991 1.16837 1.18439 1.19420 1.20723 1.22396 1.24747 1.27102 1.27568 1.30474 1.32548 1.40772 1.44569 1.50740 1.56814 1.70912 1.73713 1.78110 22.30138 22.40341 22.49552 22.54423 22.55601 22.58586 22.59268 22.61471 22.62662 22.64147 22.64293 22.66040 22.67438 22.68912 22.79176 31.53966 41.52550 41.54328 41.56835 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 O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.244466 -0.312053 -0.176930 -0.103892 -0.073192 -0.341936 -0.338991 -0.332903 -0.326868 -0.753354 0.144962 0.121519 0.335007 0.351737 -0.410547 -0.411727 -0.801035 -0.818780 -0.226515 0.224186 0.235438 0.188852 0.188727 0.220376 0.203055 0.214329 0.194978 0.213739 0.240243 0.233075 0.241396 0.235655 0.234423 0.242960 0.236750 0.223178 0.226974 0.228301 0.266797 0.226535 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 O O O N C C C C C C C C C C C C C C C -0.244466 -0.312053 -0.176930 -0.103892 0.150994 0.082354 0.070112 0.084480 0.081849 -0.038641 0.144962 0.121519 0.335007 0.351737 -0.174892 -0.177304 -0.098147 -0.096709 0.000019 0.00000 -5.45207340e-01 4.21324340e-01 7.84197394e-01 2.22187222e+02 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