Gaussian 09 GINC-KIMIK2077 CBGUSER 000163400 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 200.14859999999993 0 1 AuxInfo=1/0/N:14,16,10,11,13,8,9,15,5,6,4,7,12,3,2,1/E:(3,4)/CRV:1.3,7.3/rA:44OOCCCCCCC3CCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s3;s3;s7;s7;s1s2;s12;s9;s2;s15;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4594.inp" -scrdir="/scratch/" chk=000163400.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000163400 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 3 12 12 15 4 8 9 5 17 18 6 19 20 7 21 22 10 11 23 24 25 26 14 27 28 29 30 31 32 33 13 34 35 36 37 38 39 16 40 41 42 43 44 1.4301 1.4303 1.4297 1.4212 1.5451 1.5344 1.515 1.5376 1.0982 1.0983 1.5329 1.095 1.094 1.54 1.0978 1.0973 1.5307 1.5293 1.0974 1.0972 1.0963 1.097 1.3388 1.0899 1.096 1.094 1.0952 1.095 1.0953 1.095 1.5234 1.0945 1.0959 1.0938 1.0959 1.0853 1.0829 1.5138 1.0954 1.0931 1.0936 1.0951 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 3 12 1 1 1 4 4 8 3 3 3 5 5 17 4 4 4 6 6 19 5 5 5 7 7 21 6 6 6 10 10 11 3 3 3 24 24 25 3 3 14 7 7 7 28 28 29 7 7 7 31 31 32 1 1 1 2 2 13 12 12 12 35 35 36 9 9 38 2 2 2 16 16 40 15 15 15 42 42 43 1 2 3 3 3 3 3 3 4 4 4 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 12 15 4 8 9 8 9 9 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 10 11 23 11 23 23 24 25 26 25 26 26 14 27 27 28 29 30 29 30 30 31 32 33 32 33 33 2 13 34 13 34 34 35 36 37 36 37 37 38 39 39 16 40 41 40 41 41 42 43 44 43 44 44 111.9528 112.9832 107.5874 107.554 111.5781 109.4745 111.3167 109.2347 114.1849 109.643 109.0539 108.6173 108.1113 106.9782 111.0034 110.9832 107.8222 108.4051 111.0088 107.5747 113.4786 109.2592 109.139 109.3058 108.9059 106.5168 109.8015 112.4876 108.6838 109.6981 108.2542 107.8021 110.7348 113.7858 111.5953 106.9207 106.9136 106.5126 126.6862 116.6097 116.303 110.5681 111.83 111.5678 106.332 107.6836 108.633 110.5671 111.2078 110.9762 107.9982 107.8243 108.1378 111.2998 106.4364 111.4409 109.278 110.8214 107.3689 110.5606 112.4603 110.982 107.2708 107.2913 108.0581 119.8871 122.9197 117.1913 109.01 109.8024 111.5092 109.9953 107.1112 109.3712 111.0102 110.5641 110.643 108.7972 108.8513 106.8578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 12 12 12 3 3 3 15 15 15 12 12 12 1 1 1 8 8 8 9 9 9 1 1 1 4 4 4 9 9 9 1 1 4 4 8 8 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 11 11 11 23 23 23 6 6 6 10 10 10 23 23 23 3 3 27 27 1 1 1 2 2 2 34 34 34 2 2 2 40 40 40 41 41 41 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 3 3 3 12 12 12 12 12 12 15 15 15 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 4 8 9 2 13 34 1 13 34 16 40 41 5 17 18 5 17 18 5 17 18 24 25 26 24 25 26 24 25 26 14 27 14 27 14 27 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 10 11 23 10 11 23 10 11 23 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 38 39 38 39 35 36 37 35 36 37 35 36 37 42 43 44 42 43 44 42 43 44 177.6259 59.7805 -59.9999 61.0223 -179.9998 -63.2409 177.264 59.9992 -58.1237 179.9986 59.4379 -61.9497 65.6502 -172.2169 -55.3899 -177.7548 -55.6219 61.2052 -56.8856 65.2473 -177.9256 43.416 -77.0447 162.3898 -73.2002 166.3392 45.7736 164.6753 44.2146 -76.3509 148.7827 -38.7971 -91.0106 81.4096 29.9991 -157.5807 176.5169 55.8882 -61.6925 53.8237 -66.8051 175.6142 -61.9219 177.4494 59.8687 177.0895 54.8414 -61.2641 -60.7689 176.983 60.8775 57.1797 -65.0684 178.8261 -57.3073 -179.7717 60.9346 64.9149 -57.5495 -176.8432 -179.0838 58.4518 -60.8418 -171.8572 69.8574 -52.0427 -47.7535 -166.0389 72.061 69.6352 -48.6502 -170.5503 -58.2698 61.7034 -177.8734 179.2075 -60.8193 59.6039 61.5365 -178.4903 -58.0671 176.3636 -3.1093 3.9231 -175.5497 45.6925 165.5719 -73.2443 165.9844 -74.1362 47.0476 -73.7531 46.1263 167.3101 -179.9197 -59.0729 59.112 -59.4775 61.3693 179.5542 59.2949 -179.8583 -61.6733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 57036 LenC2= 10423 LenP2D= 32901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.58D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00219 0.00251 0.00286 0.00297 0.00341 0.00380 0.00388 0.00404 0.00473 0.00507 0.00681 0.01299 0.01478 0.01613 0.01773 0.02904 0.03024 0.03304 0.03373 0.03514 0.03609 0.04652 0.04723 0.04725 0.04803 0.04852 0.04890 0.05351 0.05415 0.05468 0.05508 0.05539 0.05569 0.05589 0.05635 0.05658 0.05748 0.05783 0.05834 0.05943 0.06910 0.07291 0.07991 0.08178 0.08653 0.08755 0.10365 0.11032 0.12075 0.12468 0.12578 0.13607 0.15161 0.15770 0.15922 0.15957 0.15978 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16016 0.16025 0.16051 0.16064 0.16076 0.16206 0.16839 0.16924 0.17580 0.17958 0.19759 0.20411 0.21905 0.21972 0.22234 0.22285 0.22978 0.23467 0.27357 0.28433 0.28679 0.28863 0.29205 0.29424 0.29566 0.29648 0.30981 0.31292 0.32040 0.33551 0.33883 0.33904 0.33956 0.33981 0.34013 0.34025 0.34081 0.34108 0.34136 0.34166 0.34200 0.34207 0.34214 0.34236 0.34237 0.34242 0.34265 0.34321 0.34343 0.34371 0.34406 0.34422 0.34449 0.34546 0.35187 0.35361 0.35682 0.37783 0.40779 0.42282 0.48603 0.58011 RFO step: Lambda=-2.15720560D-07. 1 2 3 0.00194304 0.00000226 0.00000000 0.00000115 0.00000004 0.00000004 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.86290 2.72090 2.79861 2.78337 2.93998 2.91495 2.87714 2.91852 2.09416 2.09531 2.92108 2.09546 2.08808 2.93383 2.10000 2.09983 2.92521 2.92421 2.10116 2.08513 2.08841 2.08792 2.56399 2.07209 2.09049 2.08711 2.09329 2.09093 2.09309 2.09043 2.88925 2.10748 2.08600 2.08747 2.08397 2.07142 2.07154 2.88939 2.10299 2.10214 2.08922 2.08598 2.08560 2.04873 1.98150 1.79206 1.88475 1.92290 1.91950 1.94111 1.99218 2.01695 1.88644 1.86254 1.92019 1.90065 1.87117 1.94947 1.92185 1.89125 1.89848 1.93037 1.87088 2.00210 1.90799 1.90061 1.89875 1.89432 1.85438 1.95592 1.92820 1.87880 1.92806 1.88501 1.88530 1.90535 1.95431 1.93809 1.89049 1.89075 1.88320 2.20297 1.99435 2.08587 1.93629 1.95363 1.92712 1.88143 1.88125 1.88149 1.94329 1.93046 1.94264 1.88071 1.88441 1.87977 1.89127 1.86676 1.94221 1.92253 1.88733 1.95310 1.93329 1.92717 1.90491 1.90157 1.89999 1.89633 2.11157 2.14116 2.03033 1.87372 1.90975 1.92514 1.93774 1.92799 1.88973 1.92909 1.92835 1.92827 1.89481 1.89471 1.88756 -2.88361 1.37179 -0.81461 1.46680 -2.74412 -0.60607 -2.56696 1.67961 -0.45969 3.11329 1.00877 -1.06830 1.12861 -2.99494 -0.98733 3.13129 -0.99226 1.01535 -0.92755 1.23208 -3.04349 0.94785 -1.14545 3.03134 -0.99503 -3.08833 1.08846 3.09253 0.99923 -1.10717 2.24129 -0.90015 -2.06672 1.07503 0.11751 -3.02393 -2.97240 1.19945 -0.84174 1.16895 -0.94239 -2.98357 -0.87712 -2.98846 1.25354 -3.04934 1.09609 -0.92297 -0.92446 -3.06222 1.20191 1.12583 -1.01192 -3.03098 -1.10764 3.01737 0.96259 1.03510 -1.12307 3.10533 3.04576 0.88758 -1.16720 -3.12318 1.05759 -1.03861 -0.96492 -3.06734 1.11965 1.09346 -1.00896 -3.10516 -1.00583 1.08480 -3.10936 3.10317 -1.08939 0.99964 1.04496 3.13559 -1.05857 3.10955 -0.01431 -0.03221 3.12712 1.12867 -3.04642 -0.96300 -3.10266 -0.99456 1.08885 -1.00256 1.10554 -3.09423 3.13322 -1.05233 1.03574 -1.06325 1.03438 3.12245 1.03344 3.13107 -1.06404 -0.00001 -0.00008 0.00012 -0.00011 -0.00005 0.00000 0.00001 0.00005 0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00001 0.00001 0.00002 0.00001 0.00003 0.00000 0.00000 0.00004 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00003 0.00000 0.00000 0.00001 0.00001 0.00006 0.00000 0.00001 0.00002 0.00001 0.00001 0.00018 0.00005 -0.00002 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 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0.00002 -0.00005 0.00005 -0.00003 0.00001 0.00002 0.00005 0.00002 0.00001 0.00007 0.00003 0.00001 0.00004 0.00000 0.00004 0.00003 0.00001 0.00003 0.00001 0.00003 0.00003 0.00007 0.00008 0.00000 -0.00001 0.00003 0.00001 0.00013 0.00001 0.00001 0.00006 0.00002 0.00002 0.00017 0.00000 -0.00010 -0.00021 -0.00005 0.00013 0.00021 0.00000 0.00020 0.00023 -0.00006 -0.00001 -0.00033 -0.00005 -0.00008 -0.00002 0.00001 -0.00004 0.00005 0.00008 -0.00002 -0.00004 -0.00001 -0.00003 0.00007 0.00005 -0.00010 0.00010 0.00000 0.00003 -0.00006 0.00001 -0.00006 0.00009 0.00003 -0.00002 -0.00012 0.00008 0.00007 0.00008 -0.00015 0.00000 -0.00003 0.00003 -0.00004 0.00001 0.00003 0.00006 0.00004 -0.00002 -0.00003 -0.00004 0.00000 -0.00016 0.00043 0.00001 0.00025 -0.00051 -0.00001 -0.00007 0.00012 0.00010 -0.00003 -0.00020 0.00008 -0.00012 0.00010 0.00002 0.00004 0.00008 0.00016 -0.00012 -0.00014 -0.00002 0.00002 -0.00002 0.00008 -0.00002 0.00004 -0.00011 0.00007 0.00006 0.00024 0.00057 0.00101 0.00129 -0.00101 -0.00157 -0.00138 0.00067 0.00075 0.00063 0.00002 0.00033 0.00035 -0.00022 0.00009 0.00011 0.00004 0.00035 0.00037 -0.00036 -0.00035 -0.00054 -0.00020 -0.00019 -0.00038 -0.00059 -0.00058 -0.00077 0.00055 0.00059 0.00052 0.00057 0.00087 0.00092 0.00041 0.00052 0.00043 -0.00004 0.00007 -0.00002 0.00023 0.00034 0.00025 -0.00076 -0.00067 -0.00069 -0.00085 -0.00077 -0.00079 -0.00075 -0.00067 -0.00069 0.00127 0.00121 0.00114 0.00117 0.00112 0.00104 0.00125 0.00120 0.00112 -0.00037 -0.00030 -0.00034 -0.00028 -0.00021 -0.00025 -0.00028 -0.00021 -0.00025 -0.00091 -0.00089 -0.00088 -0.00089 -0.00087 -0.00085 -0.00084 -0.00082 -0.00081 0.00012 0.00024 0.00007 0.00019 0.00043 0.00043 0.00066 0.00062 0.00061 0.00085 0.00014 0.00013 0.00037 0.00066 0.00064 0.00055 0.00071 0.00069 0.00060 0.00052 0.00050 0.00041 0.00014 -0.00031 0.00041 -0.00018 -0.00017 -0.00004 0.00002 0.00014 0.00002 0.00001 0.00002 -0.00004 0.00005 -0.00007 0.00000 0.00003 0.00004 0.00003 0.00001 0.00006 0.00002 0.00003 0.00004 0.00001 0.00005 0.00005 0.00001 0.00003 0.00002 0.00003 0.00003 0.00007 0.00008 0.00001 0.00000 0.00003 0.00002 0.00013 0.00002 0.00002 0.00005 0.00002 0.00003 0.00023 0.00002 -0.00015 -0.00009 -0.00006 0.00013 0.00014 0.00000 0.00009 0.00020 -0.00005 -0.00002 -0.00022 -0.00002 -0.00008 0.00000 -0.00001 0.00003 0.00001 0.00005 -0.00011 -0.00008 0.00009 -0.00008 0.00013 0.00006 -0.00017 0.00013 -0.00002 0.00007 -0.00008 0.00007 -0.00003 0.00006 0.00004 0.00004 -0.00015 0.00003 0.00004 0.00002 -0.00006 0.00001 -0.00005 0.00003 -0.00002 0.00001 0.00002 0.00005 0.00005 -0.00003 -0.00003 -0.00004 -0.00001 -0.00019 0.00039 0.00002 0.00020 -0.00040 -0.00002 -0.00003 0.00009 0.00009 -0.00003 -0.00019 0.00007 -0.00011 0.00010 0.00001 0.00003 0.00012 0.00010 -0.00013 -0.00010 -0.00002 0.00000 0.00000 0.00008 -0.00002 0.00003 -0.00009 -0.00037 -0.00041 -0.00031 0.00062 0.00097 0.00122 -0.00112 -0.00159 -0.00143 0.00024 0.00030 0.00020 0.00021 0.00041 0.00046 0.00008 0.00028 0.00034 0.00030 0.00050 0.00055 -0.00064 -0.00071 -0.00082 -0.00048 -0.00055 -0.00066 -0.00079 -0.00086 -0.00097 0.00049 0.00060 0.00036 0.00046 0.00066 0.00076 0.00061 0.00062 0.00057 0.00029 0.00030 0.00025 0.00045 0.00046 0.00041 -0.00076 -0.00052 -0.00060 -0.00080 -0.00056 -0.00064 -0.00071 -0.00047 -0.00055 0.00195 0.00188 0.00174 0.00170 0.00164 0.00150 0.00181 0.00174 0.00160 -0.00074 -0.00069 -0.00070 -0.00064 -0.00059 -0.00060 -0.00057 -0.00051 -0.00052 -0.00089 -0.00086 -0.00086 -0.00082 -0.00079 -0.00078 -0.00080 -0.00078 -0.00077 0.00022 -0.00013 0.00011 -0.00024 0.00084 0.00084 0.00104 0.00095 0.00094 0.00114 0.00056 0.00056 0.00076 0.00063 0.00061 0.00054 0.00073 0.00070 0.00064 0.00055 0.00053 0.00046 2.86304 2.72060 2.79902 2.78319 2.93981 2.91492 2.87716 2.91866 2.09418 2.09531 2.92110 2.09543 2.08813 2.93376 2.10000 2.09987 2.92525 2.92425 2.10117 2.08518 2.08842 2.08795 2.56403 2.07211 2.09053 2.08716 2.09330 2.09096 2.09310 2.09047 2.88928 2.10755 2.08608 2.08748 2.08397 2.07145 2.07156 2.88951 2.10301 2.10216 2.08927 2.08600 2.08562 2.04897 1.98152 1.79191 1.88465 1.92284 1.91963 1.94125 1.99219 2.01704 1.88663 1.86250 1.92017 1.90043 1.87115 1.94940 1.92184 1.89124 1.89852 1.93038 1.87093 2.00199 1.90790 1.90070 1.89867 1.89445 1.85445 1.95575 1.92833 1.87877 1.92812 1.88493 1.88537 1.90533 1.95437 1.93813 1.89053 1.89060 1.88324 2.20300 1.99437 2.08581 1.93630 1.95358 1.92715 1.88141 1.88126 1.88151 1.94334 1.93051 1.94261 1.88067 1.88437 1.87976 1.89108 1.86716 1.94223 1.92273 1.88693 1.95308 1.93326 1.92726 1.90500 1.90154 1.89980 1.89641 2.11147 2.14126 2.03034 1.87375 1.90987 1.92523 1.93761 1.92790 1.88970 1.92908 1.92834 1.92835 1.89479 1.89474 1.88747 -2.88398 1.37138 -0.81492 1.46743 -2.74314 -0.60485 -2.56807 1.67802 -0.46112 3.11353 1.00907 -1.06810 1.12881 -2.99454 -0.98687 3.13137 -0.99198 1.01569 -0.92725 1.23258 -3.04294 0.94721 -1.14616 3.03052 -0.99552 -3.08888 1.08779 3.09174 0.99837 -1.10814 2.24178 -0.89955 -2.06636 1.07549 0.11817 -3.02316 -2.97179 1.20007 -0.84117 1.16924 -0.94209 -2.98332 -0.87667 -2.98800 1.25394 -3.05011 1.09556 -0.92358 -0.92526 -3.06278 1.20127 1.12513 -1.01239 -3.03153 -1.10569 3.01925 0.96433 1.03681 -1.12143 3.10682 3.04757 0.88933 -1.16560 -3.12392 1.05690 -1.03931 -0.96557 -3.06793 1.11905 1.09289 -1.00947 -3.10568 -1.00672 1.08394 -3.11022 3.10235 -1.09018 0.99885 1.04416 3.13481 -1.05934 3.10977 -0.01444 -0.03210 3.12688 1.12951 -3.04558 -0.96196 -3.10172 -0.99362 1.08999 -1.00200 1.10610 -3.09347 3.13385 -1.05172 1.03628 -1.06253 1.03509 3.12309 1.03399 3.13160 -1.06358 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000176 0.000021 0.007779 0.001943 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.783803e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 3 12 12 15 4 8 9 5 17 18 6 19 20 7 21 22 10 11 23 24 25 26 14 27 28 29 30 31 32 33 13 34 35 36 37 38 39 16 40 41 42 43 44 1.515 1.4398 1.481 1.4729 1.5558 1.5425 1.5225 1.5444 1.1082 1.1088 1.5458 1.1089 1.105 1.5525 1.1113 1.1112 1.548 1.5474 1.1119 1.1034 1.1051 1.1049 1.3568 1.0965 1.1062 1.1045 1.1077 1.1065 1.1076 1.1062 1.5289 1.1152 1.1039 1.1046 1.1028 1.0961 1.0962 1.529 1.1129 1.1124 1.1056 1.1039 1.1037 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 3 12 1 1 1 4 4 8 3 3 3 5 5 17 4 4 4 6 6 19 5 5 5 7 7 21 6 6 6 10 10 11 3 3 3 24 24 25 3 3 14 7 7 7 28 28 29 7 7 7 31 31 32 1 1 1 2 2 13 12 12 12 35 35 36 9 9 38 2 2 2 16 16 40 15 15 15 42 42 43 1 2 3 3 3 3 3 3 4 4 4 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 12 15 4 8 9 8 9 9 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 10 11 23 11 23 23 24 25 26 25 26 26 14 27 27 28 29 30 29 30 30 31 32 33 32 33 33 2 13 34 13 34 34 35 36 37 36 37 37 38 39 39 16 40 41 40 41 41 42 43 44 43 44 44 117.3838 113.5317 102.6774 107.9879 110.1742 109.9793 111.2174 114.1436 115.5626 108.0849 106.7157 110.0188 108.8995 107.2101 111.6965 110.1138 108.3604 108.7751 110.6022 107.1936 114.7116 109.3195 108.897 108.7904 108.5367 106.2484 112.0662 110.4775 107.6472 110.4695 108.0031 108.0194 109.1687 111.9738 111.0442 108.3171 108.3319 107.8997 126.2208 114.2677 119.5115 110.9413 111.9349 110.4161 107.7981 107.7878 107.8013 111.3422 110.6073 111.3053 107.7565 107.9689 107.7029 108.3617 106.9577 111.2802 110.1526 108.136 111.9044 110.7696 110.4188 109.1435 108.952 108.8612 108.6519 120.9842 122.6794 116.3292 107.3561 109.4207 110.3023 111.0243 110.4659 108.2734 110.5285 110.4861 110.482 108.5643 108.559 108.1491 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 12 12 12 3 3 3 15 15 15 12 12 12 1 1 1 8 8 8 9 9 9 1 1 1 4 4 4 9 9 9 1 1 4 4 8 8 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 11 11 11 23 23 23 6 6 6 10 10 10 23 23 23 3 3 27 27 1 1 1 2 2 2 34 34 34 2 2 2 40 40 40 41 41 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 3 3 3 12 12 12 12 12 12 15 15 15 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 4 8 9 2 13 34 1 13 34 16 40 41 5 17 18 5 17 18 5 17 18 24 25 26 24 25 26 24 25 26 14 27 14 27 14 27 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 10 11 23 10 11 23 10 11 23 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 38 39 38 39 35 36 37 35 36 37 35 36 37 42 43 44 42 43 44 42 43 -165.2184 78.5977 -46.6737 84.0415 -157.2265 -34.7252 -147.0757 96.2343 -26.3383 178.3785 57.7984 -61.209 64.6646 -171.5977 -56.57 179.4099 -56.8524 58.1753 -53.1445 70.5933 -174.3791 54.3078 -65.6294 173.683 -57.0111 -176.9484 62.3641 177.1888 57.2515 -63.436 128.4165 -51.5745 -118.4144 61.5946 6.7327 -173.2583 -170.3058 68.7232 -48.2279 66.976 -53.995 -170.9461 -50.2554 -171.2264 71.8224 -174.7144 62.8011 -52.8824 -52.9679 -175.4524 68.8641 64.5055 -57.979 -173.6625 -63.4629 172.8826 55.1522 59.307 -64.3474 177.9222 174.5092 50.8547 -66.8757 -178.9449 60.5953 -59.5079 -55.2859 -175.7458 64.1511 62.6507 -57.8092 -177.9124 -57.6296 62.1545 -178.1531 177.7985 -62.4175 57.2749 59.8719 179.6559 -60.6516 178.1641 -0.82 -1.8454 179.1705 64.668 -174.5467 -55.1757 -177.7696 -56.9843 62.3868 -57.4426 63.3427 -177.2863 179.5201 -60.294 59.3436 -60.92 59.2658 178.9035 59.2115 179.3973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.14859999999993 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1.514982 3.188920 0.000000 2.397941 4.268171 1.555772 0.000000 2.981550 4.274562 2.622824 1.544414 0.000000 4.274702 5.716885 3.971768 2.557292 1.545767 0.000000 5.379004 6.372876 5.227897 3.965873 2.608869 1.552515 0.000000 2.473441 4.207618 1.542527 2.537669 3.954786 5.085128 6.490722 0.000000 2.490823 2.916318 1.522517 2.540271 3.045328 4.534386 5.513661 2.572675 0.000000 5.333459 5.993838 5.595256 4.594458 3.155884 2.571406 1.547953 6.967144 5.881987 0.000000 6.707037 7.878917 6.503044 5.092451 3.952359 2.546713 1.547427 7.617330 6.900900 2.542839 0.000000 1.439841 1.480963 2.524859 3.746302 4.207974 5.585635 6.537140 3.175994 2.910680 6.298591 7.943102 0.000000 2.386399 2.468004 3.774391 4.758551 5.148236 6.324384 7.218998 4.218528 4.408264 6.744686 8.542420 1.528923 0.000000 3.641238 3.751218 2.569102 3.626134 4.268044 5.681498 6.651289 2.975285 1.356806 7.129408 7.987282 3.772825 5.287795 0.000000 3.626635 1.472894 4.177208 5.444494 5.540153 7.034886 7.652792 4.940382 3.544432 7.301967 9.182650 2.470721 3.323063 3.892791 0.000000 4.719658 2.418856 5.172628 6.230868 5.990848 7.424096 7.758419 6.153372 4.263300 7.306686 9.304592 3.779791 4.570845 4.566201 1.528997 0.000000 3.370157 5.128299 2.172299 1.108181 2.187479 2.864151 4.271595 2.725941 2.852532 5.197526 5.222203 4.631848 5.738031 3.614160 6.163060 6.910546 0.000000 2.540567 4.748392 2.154565 1.108788 2.173469 2.713368 4.213959 2.715521 3.467865 4.752637 5.156041 3.967455 4.670100 4.538533 6.012617 6.923122 1.784540 0.000000 3.547139 4.344067 2.956018 2.189214 1.108872 2.173095 2.796232 4.337315 2.805615 3.445964 4.191138 4.565957 5.696033 3.872079 5.426562 5.664442 2.491417 3.092621 0.000000 2.550407 3.581852 2.771559 2.163618 1.104962 2.193709 2.911725 4.206850 3.205614 2.874461 4.349501 3.626656 4.393652 4.540016 4.950492 5.378471 3.082507 2.565856 1.781830 0.000000 4.271801 5.961226 4.215414 2.820530 2.181954 1.111273 2.180980 5.173661 5.077688 2.798943 2.810552 5.627599 6.128327 6.283119 7.362953 7.888600 3.278613 2.520938 3.090526 2.513870 0.000000 4.869709 6.438208 4.250884 2.734456 2.176397 1.111185 2.177593 5.153973 4.784768 3.516172 2.696582 6.225846 7.073752 5.759400 7.681017 8.108397 2.593173 2.925954 2.555497 3.098536 1.777829 0.000000 5.666127 6.386006 5.341957 4.200922 2.797220 2.166382 1.111885 6.661759 5.324362 2.167106 2.166862 6.729668 7.585044 6.337502 7.533691 7.483687 4.368348 4.702433 2.525928 3.209967 3.083640 2.527089 0.000000 2.653257 4.733475 2.171314 2.738747 4.197544 5.105277 6.582469 1.103401 3.506797 7.020063 7.588480 3.499074 4.187952 4.063507 5.611024 6.886578 3.022650 2.449035 4.814094 4.397778 4.959279 5.190931 6.926568 0.000000 2.789838 4.036515 2.208271 3.516986 4.811131 6.057472 7.399911 1.105138 2.844343 7.754590 8.602138 2.963755 3.975833 2.948185 4.487855 5.818906 3.764371 3.723571 5.106422 4.909830 6.153697 6.195633 7.526283 1.790332 0.000000 3.447841 5.068766 2.196393 2.812044 4.267345 5.273206 6.698105 1.104880 2.876838 7.390862 7.726195 4.190909 5.311620 2.943027 5.702310 6.813060 2.540320 3.112803 4.503812 4.760346 5.473096 5.111860 6.776345 1.790289 1.786804 0.000000 2.735479 2.609955 2.211937 2.855829 2.766439 4.273407 4.983195 3.543526 1.096504 5.197806 6.456042 3.085899 4.511947 2.123432 3.329323 3.708197 3.313549 3.823477 2.319408 2.745399 4.918037 4.684259 4.700921 4.361689 3.836896 3.910352 0.000000 6.355804 6.786186 6.621716 5.646820 4.164778 3.534642 2.200906 8.026485 6.779032 1.106238 2.763302 7.233723 7.654257 7.981949 8.020473 7.847301 6.193395 5.848294 4.281732 3.893896 3.807383 4.356271 2.532209 8.114596 8.794829 8.427843 6.005230 0.000000 4.660220 5.008784 5.037066 4.303213 2.851144 2.853602 2.212071 6.494197 5.184249 1.104452 3.517378 5.463905 5.949491 6.440217 6.275948 6.226081 5.029501 4.593525 3.042485 2.288245 3.184887 3.879791 2.514500 6.648070 7.171076 7.003029 4.404191 1.786194 0.000000 5.336749 6.223560 5.780766 4.761305 3.524843 2.823187 2.195335 7.044283 6.316845 1.107720 2.827581 6.336621 6.559731 7.624292 7.613495 7.769663 5.454574 4.663019 4.096907 3.132676 2.594427 3.803311 3.095054 6.928459 7.839717 7.549200 5.742837 1.788717 1.787429 0.000000 7.064150 8.362516 6.632506 5.153789 4.210041 2.790825 2.205689 7.622253 7.006458 3.515607 1.106472 8.359934 9.076370 7.973498 9.622546 9.790194 5.046470 5.259602 4.354493 4.841702 3.172457 2.475452 2.519707 7.618274 8.652482 7.573703 6.671559 3.783676 4.382542 3.847286 0.000000 6.779366 8.136265 6.718808 5.284554 4.297452 2.816720 2.197232 7.737401 7.331405 2.815862 1.107614 8.051331 8.480527 8.483917 9.514449 9.754296 5.502456 5.112871 4.780610 4.586780 2.625749 3.046710 3.096630 7.551131 8.735472 7.916033 6.962493 3.128027 3.847775 2.648858 1.788463 0.000000 7.545809 8.494144 7.400880 6.056636 4.794167 3.519411 2.205026 8.593551 7.671241 2.784385 1.106210 8.702566 9.280760 8.745356 9.758125 9.727304 6.208916 6.182971 4.893239 5.081769 3.826157 3.725239 2.524125 8.611017 9.546552 8.717824 7.113115 2.544787 3.792065 3.176480 1.789744 1.787642 0.000000 2.117176 2.113102 2.655251 4.121400 4.846308 6.271408 7.324956 2.842206 2.881340 7.238485 8.719162 1.115231 2.203078 3.360542 2.493881 3.966107 4.819322 4.400317 5.103233 4.456020 6.366908 6.769479 7.444464 3.323038 2.273125 3.788284 3.350611 8.188332 6.421771 7.323743 9.032431 8.864865 9.519808 0.000000 2.687517 3.431285 3.952356 4.884595 5.520369 6.588464 7.633964 4.034211 4.855717 7.267727 8.856573 2.180157 1.103862 5.674142 4.233022 5.579857 5.803642 4.591988 6.189107 4.887714 6.260624 7.251975 8.091137 3.761055 3.778051 5.132707 5.154883 8.237174 6.587683 6.973497 9.332323 8.695771 9.672763 2.538761 0.000000 3.354982 2.704545 4.648518 5.752277 6.087275 7.317321 8.126603 5.037022 5.046258 7.560529 9.491764 2.176304 1.104643 5.769665 3.103564 4.311988 6.704432 5.741464 6.529456 5.293470 7.169466 8.086668 8.430323 5.098456 4.605062 6.106451 5.098827 8.402030 6.690734 7.413360 10.056768 9.462332 10.177410 2.571332 1.797441 0.000000 2.584938 2.727525 4.094657 4.769981 4.881330 5.903597 6.648266 4.789881 4.775018 5.999001 7.931336 2.158611 1.102790 5.834323 3.825092 4.816214 5.835952 4.611491 5.505724 3.982898 5.632237 6.767612 7.096813 4.678392 4.760325 5.866147 4.680714 6.862737 5.228314 5.728612 8.567005 7.813966 8.608943 3.103225 1.794916 1.793204 0.000000 4.510564 4.136813 3.557501 4.496515 4.879748 6.275504 7.057672 4.071071 2.138634 7.511311 8.414881 4.486805 6.002487 1.096150 4.006699 4.348838 4.446490 5.483370 4.271260 5.127308 6.991901 6.354562 6.588820 5.158700 3.979134 3.987221 2.461473 8.260716 6.775197 8.124131 8.397359 9.017776 9.076320 4.099789 6.509615 6.361266 6.518732 0.000000 4.028719 4.450201 2.864732 3.969403 4.915260 6.249101 7.368376 2.664088 2.156098 7.932188 8.623496 4.162380 5.593607 1.096214 4.528119 5.390309 3.807837 4.736879 4.657549 5.261444 6.757448 6.212081 7.125998 3.754350 2.481472 2.406920 3.117201 8.838840 7.304970 8.347359 8.530207 9.055265 9.453369 3.524961 5.790236 6.077174 6.266539 1.862559 0.000000 3.746977 2.120820 3.930030 5.326686 5.642560 7.182640 7.929596 4.471424 3.130516 7.787098 9.441092 2.711396 3.822965 3.124373 1.112855 2.190248 5.883985 5.968904 5.454498 5.251653 7.571648 7.686496 7.749116 5.277451 3.903115 5.099465 3.183257 8.556066 6.813984 8.145166 9.761386 9.815464 10.077218 2.304207 4.546560 3.706823 4.500343 3.209104 3.638020 0.000000 4.119593 2.131633 4.880487 6.199001 6.379829 7.840079 8.490453 5.453309 4.471785 8.035365 10.002725 2.751516 3.122469 4.790775 1.112406 2.182818 6.972374 6.626837 6.386900 5.710757 8.051195 8.527336 8.459698 5.998518 4.864896 6.300999 4.360286 8.759073 7.009635 8.235386 10.489116 10.250501 10.589024 2.698057 3.984507 2.551298 3.725896 4.969408 5.273962 1.803389 0.000000 5.668638 3.392693 6.037776 7.181772 7.014647 8.466675 8.799583 6.878851 5.035454 8.374057 10.344573 4.628008 5.369909 5.084948 2.178455 1.105565 7.793841 7.898657 6.629153 6.453243 8.958970 9.106258 8.467659 7.663191 6.419956 7.483239 4.578088 8.879614 7.293055 8.862608 10.800497 10.826036 10.749081 4.619234 6.332306 4.954605 5.720823 4.714719 5.822932 2.543451 2.523777 0.000000 4.707385 2.673850 4.908190 5.812476 5.445548 6.852283 7.107227 6.017820 3.799132 6.780736 8.644313 4.060813 5.084618 4.088726 2.176626 1.103851 6.393319 6.627232 4.950688 4.958647 7.445824 7.473145 6.710549 6.827734 5.829655 6.550998 3.086857 7.283313 5.729573 7.372621 9.072198 9.191728 9.034191 4.279550 6.069695 5.035928 5.257252 3.732214 5.039302 2.531335 3.101662 1.793829 0.000000 4.986377 2.665897 5.674069 6.593341 6.176207 7.507402 7.696738 6.759076 4.940964 7.034443 9.222841 4.071850 4.569534 5.451949 2.176423 1.103651 7.379719 7.197902 5.932835 5.412767 7.902151 8.304402 7.489241 7.378264 6.497086 7.503478 4.266251 7.491820 5.931499 7.442610 9.819128 9.623345 9.570761 4.492409 5.648974 4.253940 4.596754 5.308249 6.307365 3.106779 2.533412 1.793607 1.787594 0.000000 0.6301187 0.2394622 0.2177225 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= 210 210 210 210 210 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 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= 11628 NPrTT= 57036 LenC2= 10489 LenP2D= 32976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.82D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 213 213 213 213 213 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -699.253488417368 -699.405802906556 -0.152314489188 -699.712050894797 -0.306247988241 -699.714951883992 -0.002900989195 -699.720927342525 -0.005975458532 -699.721388487441 -0.000461144917 -699.721415287153 -0.000026799711 -699.721417826192 -0.000002539040 -699.721361799513 0.000056026679 -699.721362529568 -0.000000730055 -699.721362483969 0.000000045599 -699.721362559128 -0.000000075159 -699.721362563109 -0.000000003981 -699.721362563530 -0.000000000420 -699.721362563593 -0.000000000063 -699.721362563567 0.000000000026 -699.721362564 16 6.970578419057e+02 -4.039693767398e+03 1.437693158292e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905012. IVT= 161198 IEndB= 161198 NGot= 402653184 MDV= 127857221 LenX= 127857221 LenY= 127810124 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.32388324e-01 -2.58444747e-02 2.11068093e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004511918 -0.026407273 -0.006722255 0.016611453 0.006072147 -0.014980033 0.000843707 0.041211436 0.002318782 0.002177365 -0.006395820 -0.007186264 0.000682238 0.003196337 0.006066914 0.000817646 -0.001705691 -0.004893174 -0.001530669 -0.004707884 0.006575919 -0.000408378 0.012925258 0.011421619 0.016863912 -0.006800360 -0.009907772 0.001257217 -0.005963211 -0.007410450 -0.000375697 0.004937269 -0.000666668 0.000352909 -0.038123903 0.018198594 0.005462097 -0.010062849 0.008600158 -0.001250523 0.011543407 -0.003360854 -0.019272901 -0.000283458 -0.011728922 0.004190921 0.006807506 -0.005942190 -0.002653799 0.006025343 -0.000894533 -0.001051564 -0.001695916 0.007121531 -0.003749457 0.001931264 -0.007114351 -0.001237127 -0.006494670 -0.000211492 0.003195303 -0.002120772 0.007790698 0.001139612 0.008632923 -0.000591094 -0.002936793 0.002399866 -0.007906227 0.003388684 -0.003170492 0.005092381 -0.003541447 0.000252036 -0.004158585 0.002577041 0.004100797 -0.000821916 -0.000168711 -0.007521925 0.000691315 0.005424841 -0.004487227 -0.002722350 -0.006580713 -0.002269494 -0.000338799 -0.000053236 -0.001051920 0.007332021 0.003148572 0.007524770 -0.000303533 0.002081960 -0.001798327 0.007040491 0.004379606 -0.003823645 -0.003868511 -0.005730566 0.012607480 0.004624147 0.002935115 0.000699603 0.004689630 -0.005894104 0.000104205 0.001614106 0.002838064 -0.001378441 -0.005113240 -0.001045166 0.003093506 -0.006478233 -0.003393561 0.007419129 0.004720125 -0.008078211 0.004304543 0.008724860 -0.002254182 -0.009386104 0.006022103 -0.006876177 -0.001575203 -0.000657514 -0.000209305 0.006280019 -0.001361439 0.002435940 -0.004844260 -0.003304993 0.041211436 0.008092156 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -699.749202413273 -699.749255954955 -0.000053541682 -699.749254473111 0.000001481844 -699.749339468888 -0.000084995776 -699.749339643528 -0.000000174640 -699.749339669273 -0.000000025745 -699.749339736237 -0.000000066964 -699.749339743022 -0.000000006785 -699.749339743327 -0.000000000305 -699.749339743349 -0.000000000022 -699.749339743345 0.000000000003 -699.749339743 11 6.959994708551e+02 -4.011500868425e+03 1.424319449816e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905012. IVT= 161198 IEndB= 161198 NGot= 402653184 MDV= 127857221 LenX= 127857221 LenY= 127810124 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= 23436 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.756106 -18.750230 -9.986269 -9.957553 -9.938112 -9.899787 -9.892828 -9.889557 -9.885618 -9.884803 -9.883389 -9.880913 -9.876539 -9.873764 -9.870878 -9.867949 -0.948789 -0.897244 -0.740060 -0.718196 -0.685833 -0.676369 -0.656640 -0.647522 -0.603552 -0.599937 -0.559449 -0.549852 -0.530282 -0.521693 -0.484946 -0.479237 -0.445749 -0.443300 -0.413220 -0.407293 -0.402232 -0.395609 -0.377337 -0.373509 -0.370732 -0.362630 -0.355371 -0.345857 -0.343113 -0.340157 -0.329934 -0.326257 -0.324244 -0.322991 -0.313485 -0.309290 -0.307300 -0.299958 -0.288000 -0.276032 -0.268640 -0.262958 -0.261962 -0.257217 -0.248629 -0.235058 -0.211482 -0.196480 -0.029965 0.068529 0.080625 0.085018 0.088053 0.095675 0.101163 0.109682 0.113585 0.115623 0.117853 0.124114 0.128741 0.130727 0.133662 0.144902 0.147861 0.148365 0.157169 0.160543 0.165388 0.166678 0.169660 0.178437 0.179010 0.181112 0.183855 0.186758 0.189347 0.192106 0.197995 0.204326 0.209510 0.210566 0.214624 0.215807 0.220368 0.228067 0.230739 0.235523 0.242624 0.256357 0.260281 0.270567 0.275482 0.280268 0.289443 0.293827 0.298898 0.302970 0.304114 0.309996 0.320192 0.322711 0.342621 0.344731 0.347676 0.358331 0.363639 0.364912 0.373953 0.378291 0.391350 0.393922 0.406260 0.415456 0.421244 0.426397 0.442925 0.454869 0.466881 0.481919 0.483155 0.494694 0.502176 0.523333 0.526411 0.542231 0.551622 0.565786 0.579449 0.595060 0.611019 0.625277 0.657117 0.712427 0.782690 0.802400 0.823376 0.857783 0.862389 0.878957 0.888603 0.899580 0.910552 0.934015 0.941582 0.965629 0.966688 0.980257 1.002087 1.004519 1.018501 1.033522 1.045797 1.047810 1.059945 1.066174 1.072590 1.079912 1.091469 1.095820 1.106692 1.118018 1.129452 1.135800 1.142887 1.156706 1.170585 1.183618 1.185761 1.199824 1.205067 1.234010 1.247904 1.259826 1.281707 1.320372 1.326614 1.332917 1.353784 1.408038 1.433825 1.527725 1.743339 1.820372 22.420707 22.477985 22.516881 22.535649 22.578929 22.617603 22.630442 22.641568 22.646772 22.653258 22.672731 22.692679 22.709938 22.716186 41.551586 41.587288 29.116594 29.117388 15.961633 15.960762 15.959998 15.954739 15.956214 15.960141 15.956522 15.955436 15.956757 15.955490 15.957909 15.957364 15.957114 15.957252 2.361838 2.579631 1.481096 1.349399 1.564026 1.445295 1.517964 1.473398 1.398591 1.339254 1.553215 1.509260 1.468392 1.383734 1.224841 1.448252 1.222644 1.304792 1.081157 1.005782 1.013749 1.123827 1.086707 1.202606 1.127404 1.073067 1.070849 1.180563 1.266891 1.108284 1.219658 1.153580 1.118172 1.054484 1.224124 1.215807 1.148894 1.192471 1.253506 1.259751 1.798148 1.285974 1.239907 1.547557 1.927242 1.439842 2.047354 2.265442 1.480373 1.540054 1.709147 1.545548 1.324845 1.170290 1.300603 1.084837 1.270412 1.164048 1.128033 1.036426 1.262433 1.105564 1.293771 1.161211 1.168746 1.357193 1.168533 1.095562 1.155066 1.098787 1.058940 1.229336 1.271705 1.133351 1.089848 1.027565 1.165199 1.163615 1.102022 1.203090 1.321097 0.984079 1.275320 1.216886 1.378311 1.431151 1.392865 1.292122 1.584162 1.565713 1.390506 1.284990 1.350112 1.415566 1.462529 1.581926 1.370230 1.578602 1.620056 1.622484 1.689529 1.506386 1.464945 1.361650 1.607718 1.809104 1.670449 1.692897 1.768964 1.980575 2.251533 1.802872 2.101852 1.682475 1.896651 2.215283 2.200484 2.181023 2.132891 2.133957 2.025059 2.198152 2.269133 2.445596 1.946188 2.303074 1.852730 1.693836 1.951009 1.821980 2.021726 1.865778 2.248497 2.205482 2.482756 2.505048 2.533887 2.948820 2.885873 2.903396 3.028384 2.726760 3.022043 2.953144 2.994917 3.002414 3.109311 2.923224 2.971693 2.941984 2.784988 2.913788 2.692829 2.774636 2.612538 2.667855 2.685681 2.630929 2.614567 2.659053 2.651925 2.721940 2.678244 2.634284 2.603364 2.675176 2.790075 2.728861 2.801758 2.683115 2.778581 2.736682 2.730671 2.871569 2.770008 2.772650 2.840413 2.697304 2.812601 2.922525 3.081055 2.975467 5.300431 5.269803 57.401859 57.400321 57.411868 57.407500 57.412128 57.409038 57.383264 57.384504 57.397252 57.393925 57.386029 57.379476 57.382830 57.393288 105.844377 105.845963 6.959994708551D+02 PT5176S Tue Sep 5 01:14:29 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.274040 -0.234464 0.320733 -0.464715 -0.417735 -0.393097 -0.022194 -0.848949 -0.021136 -0.739991 -0.731076 0.073620 -0.763212 -0.652916 -0.206926 -0.697418 0.205575 0.209792 0.214515 0.243104 0.191464 0.194555 0.203989 0.237254 0.238590 0.227673 0.240024 0.209295 0.229647 0.210906 0.213997 0.209466 0.213918 0.187315 0.244218 0.215037 0.240495 0.210851 0.224703 0.187219 0.202926 0.206303 0.233508 0.227177 0.00000 -9.89979 -9.89283 -9.88956 -9.88562 -9.88480 -9.88339 -9.88091 -9.87654 -9.87376 -9.87088 -9.86795 -0.94879 -0.89724 -0.74006 -0.71820 -0.68583 -0.67637 -0.65664 -0.64752 -0.60355 -0.59994 -0.55945 -0.54985 -0.53028 -0.52169 -0.48495 -0.47924 -0.44575 -0.44330 -0.41322 -0.40729 -0.40223 -0.39561 -0.37734 -0.37351 -0.37073 -0.36263 -0.35537 -0.34586 -0.34311 -0.34016 -0.32993 -0.32626 -0.32424 -0.32299 -0.31348 -0.30929 -0.30730 -0.29996 -0.28800 -0.27603 -0.26864 -0.26296 -0.26196 -0.25722 -0.24863 -0.23506 -0.21148 -0.19648 -0.02996 0.06853 0.08062 0.08502 0.08805 0.09568 0.10116 0.10968 0.11359 0.11562 0.11785 0.12411 0.12874 0.13073 0.13366 0.14490 0.14786 0.14836 0.15717 0.16054 0.16539 0.16668 0.16966 0.17844 0.17901 0.18111 0.18385 0.18676 0.18935 0.19211 0.19800 0.20433 0.20951 0.21057 0.21462 0.21581 0.22037 0.22807 0.23074 0.23552 0.24262 0.25636 0.26028 0.27057 0.27548 0.28027 0.28944 0.29383 0.29890 0.30297 0.30411 0.31000 0.32019 0.32271 0.34262 0.34473 0.34768 0.35833 0.36364 0.36491 0.37395 0.37829 0.39135 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0.28161 0.51146 0.28064 0.51533 0.29142 0.51198 0.24135 0.51286 0.29705 0.51445 0.30245 0.51649 0.29280 0.50919 0.25544 0.51134 0.27638 0.50927 0.27054 0.51306 0.23048 0.51146 0.28223 0.51278 0.25687 0.50988 0.28746 0.51178 0.27728 0.51018 0.28426 0.51143 0.27783 0.51819 0.31541 0.50836 0.27262 0.50924 0.28539 0.50613 0.25098 0.51295 0.27500 0.51469 0.25956 0.51386 0.28585 0.51629 0.29608 0.50846 0.29011 0.50913 0.26616 0.50872 0.26134 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.289239 -0.267883 0.283341 -0.442511 -0.406935 -0.376134 -0.025793 -0.770261 -0.040542 -0.716274 -0.716975 0.094626 -0.697187 -0.646072 -0.225612 -0.679886 0.205325 0.207897 0.193249 0.246665 0.190092 0.183102 0.190707 0.235369 0.212276 0.220192 0.256461 0.206309 0.230347 0.202652 0.210933 0.205562 0.210741 0.166394 0.219014 0.205369 0.242892 0.212049 0.225756 0.200284 0.187623 0.201428 0.224712 0.229939 0.00000 -7.71035347e-01 5.12227980e-01 7.97555747e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9598 1.3020 0.2027 2.3615 -94.1627 -102.0217 -99.6294 0.0047 -0.0211 0.5542 4.4419 -3.4171 -1.0248 0.0047 -0.0211 0.5542 -65.4513 8.5683 -7.9849 -10.3114 -3.9350 -5.6479 -11.5438 2.6278 3.9215 0.6301 -5230.8941 -1363.5607 -1176.0067 99.6783 106.3134 56.0005 -140.0776 98.9191 -152.6254 -1081.1798 -1036.7385 -421.3527 -47.7438 32.0374 13.8191 0 -699.7493397 3.642E-9 4.176E-5 3.3024535,-2.5405193,-0.7619342,0.0035078,-0.01572,0.4120443 C01 [X(C14H28O2)] -0.7710353 0.512228 0.0797556 @ -0.000096495 0.000041658 -0.000083217 -0.000132100 0.000044350 -0.000161429 0.000085284 -0.000010646 0.000030118 -0.000112466 0.000030272 0.000012336 0.000031710 -0.000032334 -0.000045281 0.000008601 -0.000005296 -0.000013351 0.000011304 0.000013935 0.000023702 -0.000033463 0.000001531 -0.000032108 0.000016994 -0.000021849 0.000015978 -0.000012242 0.000003794 0.000010212 -0.000010466 -0.000003926 0.000006911 0.000163053 -0.000066150 0.000213334 -0.000039247 -0.000003409 -0.000052624 0.000005675 0.000042113 0.000001967 0.000159328 -0.000018978 0.000120090 -0.000012938 -0.000013039 -0.000033804 0.000019444 0.000004461 0.000004104 0.000011469 -0.000019919 -0.000000090 0.000003165 0.000005876 0.000015167 -0.000011835 -0.000022229 -0.000005322 0.000003915 -0.000003434 0.000002736 -0.000001234 0.000017613 -0.000004134 -0.000005667 0.000009332 -0.000004122 0.000012758 -0.000009167 0.000021990 -0.000004103 0.000000354 -0.000003246 0.000012480 -0.000000670 0.000015990 -0.000006370 -0.000001199 -0.000009071 0.000005835 -0.000004736 -0.000016915 -0.000019736 0.000004359 -0.000004861 -0.000000431 -0.000006474 0.000002145 0.000013662 0.000010788 -0.000003757 0.000004563 0.000002442 0.000009263 0.000007591 -0.000006625 -0.000008754 -0.000027441 0.000023718 -0.000025170 0.000011257 -0.000002467 0.000031842 -0.000002704 0.000000104 0.000003120 0.000006376 0.000003090 0.000019808 -0.000003538 -0.000009260 -0.000011260 -0.000015931 0.000003687 0.000003587 -0.000029897 -0.000001112 -0.000013756 -0.000020064 -0.000004982 -0.000008831 -0.000015830 0.000011793 -0.000008854 0.000012309 -0.000001096 -0.000006914 0.000007425 -0.000006270 -0.000007530 200.14859999999993 AuxInfo=1/0/N:14,16,10,11,13,8,9,15,5,6,4,7,12,3,2,1/E:(3,4)/CRV:1.3,7.3/rA:44OOCCCCCCC3CCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s3;s3;s7;s7;s1s2;s12;s9;s2;s15;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000163400 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C14H28O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:14,16,10,11,13,8,9,15,5,6,4,7,12,3,2,1/E:(3,4)/CRV:1.3,7.3/rA:44OOCCCCCCC3CCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s3;s3;s7;s7;s1s2;s12;s9;s2;s15;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32524.inp" -scrdir="/scratch/" chk=000163400-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 000163400 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000278 0.000063 0.090672 0.026072 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.481541e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1191.4325894854 216 496 216 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:14,16,10,11,13,8,9,15,5,6,4,7,12,3,2,1/E:(3,4)/CRV:1.3,7.3/rA:44OOCCCCCCC3CCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s3;s3;s7;s7;s1s2;s12;s9;s2;s15;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.368509 0.000000 1.514982 3.188921 0.000000 2.397941 4.268171 1.555772 0.000000 2.981551 4.274562 2.622825 1.544415 0.000000 4.274703 5.716886 3.971768 2.557292 1.545767 0.000000 5.379004 6.372876 5.227897 3.965872 2.608869 1.552514 0.000000 2.473441 4.207619 1.542528 2.537669 3.954786 5.085128 6.490722 0.000000 2.490823 2.916318 1.522517 2.540270 3.045328 4.534387 5.513661 2.572675 0.000000 5.333459 5.993837 5.595255 4.594458 3.155884 2.571406 1.547953 6.967144 5.881987 0.000000 6.707037 7.878918 6.503044 5.092451 3.952359 2.546713 1.547427 7.617330 6.900900 2.542840 0.000000 1.439840 1.480963 2.524860 3.746302 4.207974 5.585635 6.537139 3.175995 2.910679 6.298591 7.943102 0.000000 2.386398 2.468005 3.774391 4.758551 5.148237 6.324384 7.218998 4.218528 4.408264 6.744685 8.542420 1.528923 0.000000 3.641238 3.751218 2.569103 3.626134 4.268044 5.681498 6.651289 2.975285 1.356806 7.129408 7.987282 3.772825 5.287795 0.000000 3.626634 1.472893 4.177209 5.444494 5.540153 7.034886 7.652792 4.940382 3.544431 7.301967 9.182650 2.470720 3.323063 3.892791 0.000000 4.719658 2.418856 5.172628 6.230868 5.990848 7.424096 7.758419 6.153372 4.263300 7.306685 9.304593 3.779791 4.570845 4.566201 1.528998 0.000000 3.370157 5.128299 2.172299 1.108181 2.187479 2.864152 4.271594 2.725941 2.852532 5.197526 5.222203 4.631848 5.738030 3.614160 6.163060 6.910546 0.000000 2.540568 4.748393 2.154565 1.108788 2.173470 2.713368 4.213959 2.715522 3.467865 4.752637 5.156041 3.967456 4.670100 4.538534 6.012617 6.923122 1.784541 0.000000 3.547140 4.344067 2.956018 2.189215 1.108872 2.173096 2.796232 4.337315 2.805615 3.445964 4.191138 4.565958 5.696033 3.872080 5.426562 5.664442 2.491416 3.092622 0.000000 2.550407 3.581851 2.771559 2.163618 1.104963 2.193710 2.911725 4.206850 3.205613 2.874462 4.349501 3.626656 4.393651 4.540017 4.950491 5.378471 3.082508 2.565856 1.781831 0.000000 4.271801 5.961227 4.215414 2.820531 2.181955 1.111273 2.180980 5.173661 5.077688 2.798944 2.810552 5.627599 6.128327 6.283120 7.362953 7.888600 3.278614 2.520938 3.090526 2.513871 0.000000 4.869709 6.438207 4.250883 2.734455 2.176396 1.111185 2.177593 5.153972 4.784767 3.516173 2.696583 6.225845 7.073751 5.759400 7.681017 8.108397 2.593173 2.925953 2.555497 3.098536 1.777829 0.000000 5.666127 6.386006 5.341957 4.200922 2.797219 2.166382 1.111885 6.661759 5.324362 2.167106 2.166863 6.729668 7.585043 6.337501 7.533690 7.483686 4.368348 4.702433 2.525928 3.209967 3.083641 2.527089 0.000000 2.653257 4.733475 2.171314 2.738747 4.197545 5.105278 6.582469 1.103402 3.506797 7.020063 7.588480 3.499075 4.187952 4.063507 5.611023 6.886577 3.022651 2.449036 4.814095 4.397779 4.959279 5.190931 6.926568 0.000000 2.789838 4.036515 2.208271 3.516986 4.811131 6.057472 7.399910 1.105138 2.844343 7.754590 8.602138 2.963755 3.975833 2.948185 4.487854 5.818906 3.764371 3.723571 5.106422 4.909830 6.153698 6.195632 7.526283 1.790331 0.000000 3.447841 5.068766 2.196394 2.812044 4.267345 5.273207 6.698105 1.104879 2.876839 7.390862 7.726195 4.190910 5.311620 2.943027 5.702310 6.813060 2.540321 3.112803 4.503812 4.760347 5.473096 5.111860 6.776345 1.790289 1.786804 0.000000 2.735479 2.609955 2.211937 2.855829 2.766439 4.273407 4.983196 3.543526 1.096504 5.197806 6.456043 3.085899 4.511947 2.123432 3.329322 3.708197 3.313549 3.823478 2.319408 2.745399 4.918038 4.684260 4.700920 4.361690 3.836896 3.910352 0.000000 6.355804 6.786186 6.621716 5.646820 4.164778 3.534642 2.200906 8.026485 6.779032 1.106238 2.763303 7.233723 7.654257 7.981949 8.020474 7.847301 6.193395 5.848294 4.281732 3.893897 3.807383 4.356271 2.532209 8.114597 8.794829 8.427843 6.005230 0.000000 4.660220 5.008784 5.037065 4.303212 2.851144 2.853602 2.212071 6.494197 5.184248 1.104452 3.517378 5.463904 5.949490 6.440217 6.275947 6.226080 5.029500 4.593525 3.042485 2.288244 3.184887 3.879790 2.514500 6.648070 7.171076 7.003029 4.404191 1.786195 0.000000 5.336749 6.223560 5.780766 4.761305 3.524843 2.823186 2.195336 7.044283 6.316845 1.107721 2.827581 6.336620 6.559731 7.624292 7.613494 7.769663 5.454574 4.663019 4.096907 3.132676 2.594426 3.803311 3.095054 6.928459 7.839717 7.549200 5.742838 1.788718 1.787429 0.000000 7.064150 8.362516 6.632506 5.153789 4.210041 2.790825 2.205689 7.622253 7.006458 3.515608 1.106471 8.359935 9.076370 7.973499 9.622546 9.790194 5.046470 5.259602 4.354493 4.841703 3.172457 2.475453 2.519708 7.618275 8.652482 7.573704 6.671560 3.783676 4.382543 3.847287 0.000000 6.779367 8.136266 6.718808 5.284555 4.297452 2.816720 2.197232 7.737401 7.331405 2.815863 1.107614 8.051332 8.480527 8.483917 9.514450 9.754296 5.502457 5.112872 4.780611 4.586781 2.625749 3.046711 3.096631 7.551132 8.735472 7.916033 6.962494 3.128027 3.847776 2.648859 1.788463 0.000000 7.545809 8.494145 7.400879 6.056636 4.794167 3.519411 2.205026 8.593551 7.671241 2.784386 1.106210 8.702566 9.280760 8.745356 9.758125 9.727304 6.208916 6.182970 4.893239 5.081769 3.826157 3.725239 2.524126 8.611018 9.546552 8.717824 7.113116 2.544788 3.792066 3.176481 1.789743 1.787642 0.000000 2.117176 2.113102 2.655251 4.121401 4.846309 6.271409 7.324956 2.842206 2.881341 7.238485 8.719163 1.115232 2.203078 3.360542 2.493880 3.966107 4.819323 4.400318 5.103233 4.456020 6.366909 6.769479 7.444464 3.323038 2.273125 3.788284 3.350611 8.188332 6.421771 7.323743 9.032432 8.864866 9.519809 0.000000 2.687517 3.431285 3.952356 4.884595 5.520370 6.588464 7.633964 4.034211 4.855717 7.267726 8.856573 2.180157 1.103862 5.674142 4.233022 5.579857 5.803642 4.591989 6.189108 4.887713 6.260624 7.251974 8.091137 3.761055 3.778051 5.132707 5.154883 8.237174 6.587682 6.973496 9.332323 8.695771 9.672763 2.538761 0.000000 3.354982 2.704546 4.648519 5.752277 6.087276 7.317321 8.126603 5.037022 5.046259 7.560529 9.491764 2.176304 1.104644 5.769666 3.103565 4.311989 6.704432 5.741465 6.529456 5.293470 7.169466 8.086668 8.430322 5.098456 4.605063 6.106452 5.098827 8.402030 6.690733 7.413359 10.056768 9.462332 10.177410 2.571332 1.797441 0.000000 2.584938 2.727525 4.094657 4.769981 4.881331 5.903597 6.648266 4.789881 4.775018 5.999001 7.931337 2.158610 1.102789 5.834323 3.825092 4.816213 5.835952 4.611492 5.505724 3.982898 5.632238 6.767611 7.096813 4.678392 4.760325 5.866147 4.680714 6.862738 5.228313 5.728612 8.567006 7.813967 8.608943 3.103225 1.794916 1.793203 0.000000 4.510563 4.136813 3.557502 4.496515 4.879748 6.275505 7.057672 4.071071 2.138634 7.511311 8.414882 4.486805 6.002487 1.096150 4.006699 4.348838 4.446489 5.483370 4.271261 5.127308 6.991902 6.354562 6.588820 5.158700 3.979133 3.987221 2.461472 8.260716 6.775197 8.124132 8.397360 9.017777 9.076320 4.099789 6.509615 6.361267 6.518732 0.000000 4.028718 4.450200 2.864732 3.969403 4.915259 6.249101 7.368376 2.664087 2.156097 7.932187 8.623495 4.162379 5.593606 1.096213 4.528118 5.390309 3.807836 4.736879 4.657549 5.261443 6.757448 6.212080 7.125997 3.754350 2.481472 2.406920 3.117201 8.838839 7.304969 8.347358 8.530206 9.055265 9.453368 3.524961 5.790236 6.077174 6.266539 1.862559 0.000000 3.746976 2.120820 3.930030 5.326686 5.642560 7.182640 7.929596 4.471425 3.130516 7.787097 9.441092 2.711396 3.822965 3.124373 1.112854 2.190248 5.883985 5.968905 5.454498 5.251653 7.571648 7.686496 7.749116 5.277451 3.903116 5.099466 3.183257 8.556066 6.813984 8.145165 9.761386 9.815464 10.077218 2.304207 4.546560 3.706823 4.500343 3.209104 3.638021 0.000000 4.119593 2.131634 4.880487 6.199001 6.379830 7.840079 8.490453 5.453309 4.471785 8.035365 10.002725 2.751516 3.122469 4.790776 1.112406 2.182818 6.972374 6.626838 6.386900 5.710757 8.051195 8.527336 8.459697 5.998518 4.864896 6.301000 4.360286 8.759073 7.009634 8.235385 10.489117 10.250501 10.589025 2.698056 3.984507 2.551298 3.725896 4.969408 5.273962 1.803389 0.000000 5.668638 3.392693 6.037776 7.181772 7.014647 8.466675 8.799583 6.878851 5.035454 8.374057 10.344574 4.628007 5.369909 5.084948 2.178455 1.105565 7.793840 7.898658 6.629153 6.453243 8.958970 9.106258 8.467659 7.663191 6.419956 7.483240 4.578088 8.879614 7.293054 8.862608 10.800497 10.826037 10.749081 4.619234 6.332306 4.954606 5.720823 4.714719 5.822932 2.543450 2.523778 0.000000 4.707385 2.673850 4.908191 5.812476 5.445548 6.852284 7.107227 6.017820 3.799132 6.780736 8.644313 4.060813 5.084618 4.088727 2.176627 1.103851 6.393319 6.627232 4.950688 4.958647 7.445824 7.473145 6.710548 6.827734 5.829655 6.550998 3.086856 7.283313 5.729573 7.372621 9.072198 9.191729 9.034191 4.279550 6.069695 5.035929 5.257252 3.732214 5.039301 2.531335 3.101662 1.793829 0.000000 4.986376 2.665897 5.674070 6.593341 6.176207 7.507402 7.696739 6.759076 4.940964 7.034442 9.222841 4.071850 4.569534 5.451949 2.176424 1.103651 7.379719 7.197903 5.932835 5.412767 7.902151 8.304402 7.489241 7.378264 6.497086 7.503478 4.266251 7.491821 5.931499 7.442610 9.819128 9.623346 9.570762 4.492408 5.648974 4.253940 4.596753 5.308250 6.307365 3.106778 2.533412 1.793607 1.787594 0.000000 C14H28O2 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 0 200.14859999999993 AuxInfo=1/0/N:14,16,10,11,13,8,9,15,5,6,4,7,12,3,2,1/E:(3,4)/CRV:1.3,7.3/rA:44OOCCCCCCC3CCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s3;s3;s7;s7;s1s2;s12;s9;s2;s15;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6301187 0.2394622 0.2177225 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= 11628 NPrTT= 57036 LenC2= 10489 LenP2D= 32976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.82D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 213 213 213 213 213 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -699.305881574099 -699.440966473676 -0.135084899577 -699.731753531686 -0.290787058010 -699.740548456776 -0.008794925089 -699.748529276286 -0.007980819511 -699.748980936990 -0.000451660704 -699.749020514002 -0.000039577012 -699.749023992677 -0.000003478674 -699.749278612112 -0.000254619436 -699.749279078629 -0.000000466517 -699.749279043508 0.000000035121 -699.749279113102 -0.000000069594 -699.749279119708 -0.000000006606 -699.749279120206 -0.000000000498 -699.749279120205 0.000000000001 -699.749279120217 -0.000000000012 -699.749279120 16 6.959997881382e+02 -4.011501239055e+03 1.424319582311e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905812. IVT= 161998 IEndB= 161998 NGot= 2818572288 MDV= 2543775525 LenX= 2543775525 LenY= 2543728428 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279756485. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 9.73D-15 1.00D-09 XBig12= 1.53D+02 4.07D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 9.73D-15 1.00D-09 XBig12= 2.71D+01 1.30D+00. 132 vectors produced by pass 2 Test12= 9.73D-15 1.00D-09 XBig12= 5.72D-02 2.94D-02. 131 vectors produced by pass 3 Test12= 9.73D-15 1.00D-09 XBig12= 1.01D-05 2.82D-04. 50 vectors produced by pass 4 Test12= 9.73D-15 1.00D-09 XBig12= 5.96D-10 1.58D-06. 3 vectors produced by pass 5 Test12= 9.73D-15 1.00D-09 XBig12= 1.62D-14 7.54D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 580 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.459 1.045 158.005 7.701 -3.282 153.206 248.856 -4.730 245.777 23.080 -13.241 258.320 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2363.200S Tue Sep 5 01:19:33 2017 -18.75609 -18.75024 -9.98627 -9.95755 -9.93811 -9.89978 -9.89283 -9.88955 -9.88561 -9.88480 -9.88339 -9.88091 -9.87653 -9.87376 -9.87087 -9.86794 -0.94879 -0.89724 -0.74006 -0.71819 -0.68583 -0.67637 -0.65664 -0.64752 -0.60355 -0.59994 -0.55945 -0.54985 -0.53028 -0.52169 -0.48494 -0.47924 -0.44575 -0.44330 -0.41322 -0.40729 -0.40223 -0.39560 -0.37733 -0.37351 -0.37073 -0.36263 -0.35537 -0.34586 -0.34311 -0.34016 -0.32993 -0.32626 -0.32424 -0.32299 -0.31348 -0.30929 -0.30730 -0.29996 -0.28800 -0.27603 -0.26864 -0.26296 -0.26196 -0.25722 -0.24863 -0.23506 -0.21148 -0.19648 -0.02996 0.06853 0.08063 0.08502 0.08805 0.09568 0.10117 0.10969 0.11359 0.11563 0.11785 0.12411 0.12874 0.13073 0.13367 0.14490 0.14787 0.14837 0.15717 0.16055 0.16539 0.16668 0.16967 0.17844 0.17901 0.18111 0.18386 0.18676 0.18935 0.19211 0.19800 0.20433 0.20952 0.21057 0.21462 0.21581 0.22037 0.22808 0.23074 0.23553 0.24263 0.25636 0.26029 0.27058 0.27548 0.28027 0.28945 0.29382 0.29890 0.30296 0.30412 0.30999 0.32020 0.32271 0.34262 0.34473 0.34769 0.35836 0.36364 0.36492 0.37396 0.37830 0.39136 0.39393 0.40627 0.41548 0.42124 0.42641 0.44293 0.45488 0.46687 0.48192 0.48315 0.49471 0.50219 0.52334 0.52643 0.54223 0.55162 0.56579 0.57946 0.59506 0.61100 0.62531 0.65716 0.71244 0.78269 0.80239 0.82338 0.85779 0.86239 0.87897 0.88861 0.89960 0.91056 0.93402 0.94159 0.96563 0.96669 0.98026 1.00210 1.00452 1.01851 1.03351 1.04580 1.04781 1.05995 1.06617 1.07259 1.07991 1.09147 1.09582 1.10669 1.11801 1.12945 1.13580 1.14289 1.15671 1.17058 1.18362 1.18576 1.19982 1.20507 1.23401 1.24790 1.25983 1.28171 1.32037 1.32663 1.33292 1.35378 1.40804 1.43382 1.52773 1.74333 1.82038 22.42071 22.47799 22.51688 22.53565 22.57893 22.61761 22.63044 22.64157 22.64677 22.65326 22.67274 22.69268 22.70994 22.71619 41.55158 41.58730 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.289260 -0.267942 0.283691 -0.442804 -0.406717 -0.376241 -0.025511 -0.770328 -0.040869 -0.716316 -0.717002 0.094522 -0.697081 -0.645949 -0.225444 -0.679897 0.205343 0.207909 0.193214 0.246607 0.190109 0.183105 0.190642 0.235371 0.212298 0.220197 0.256495 0.206302 0.230338 0.202637 0.210932 0.205546 0.210732 0.166441 0.219006 0.205349 0.242882 0.212047 0.225738 0.200258 0.187597 0.201415 0.224711 0.229926 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 O O C C C C C C C C C C C C C C -0.289260 -0.267942 0.283691 -0.029553 0.033103 -0.003027 0.165131 -0.102462 0.215627 -0.077040 -0.089792 0.260963 -0.029844 -0.208164 0.162411 -0.023845 0.00000 -7.87037398e-01 4.19030186e-01 -2.61286682e-01 1.75458689e+02 1.04549055e+00 1.58004647e+02 7.70070514e+00 -3.28165729e+00 1.53206217e+02 -12.0215 -9.5353 -6.4007 -0.0009 -0.0006 0.0005 15.1186 20.4528 33.0179 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.5361 20.1634 32.9577 40.9479 69.1119 75.0544 92.9453 101.8129 114.6756 127.0352 179.9706 194.9825 207.2245 211.9776 219.4711 230.1010 236.0065 240.4197 243.5747 261.1924 301.9292 313.1975 327.4528 372.2770 374.2094 412.0780 425.4358 444.2003 479.2621 507.6989 523.7238 560.1422 700.7411 710.8185 737.6991 788.5512 796.0693 812.9230 817.1234 856.5634 909.8581 913.8899 919.2419 920.5635 940.3691 943.0065 952.1592 973.7212 998.5761 1017.9208 1037.9202 1041.7365 1050.9020 1063.6736 1072.2413 1089.7106 1108.4907 1128.4508 1133.8606 1140.5787 1148.3431 1176.4586 1187.4637 1197.6150 1218.7673 1256.4248 1258.6809 1281.1032 1301.9281 1305.3461 1307.2504 1315.1386 1331.3413 1339.4948 1341.4536 1358.2105 1375.1760 1376.2425 1380.0788 1386.4980 1392.0820 1393.6689 1423.4487 1441.3153 1456.2095 1456.9596 1458.0991 1464.3601 1467.8520 1468.4728 1472.1287 1477.5662 1478.6884 1479.5650 1482.1388 1487.8404 1490.8869 1646.5793 2911.7774 2925.2095 2942.9476 2950.2930 2963.4882 2969.5597 2970.2094 2970.9931 2976.5520 2986.2886 2991.9475 2995.4839 2999.0998 3027.5351 3055.3279 3060.3574 3064.5677 3065.5857 3076.5289 3078.1424 3089.0459 3092.1939 3092.3946 3093.5836 3098.9430 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