Gaussian 09 GINC-KIMIK2075 CBGUSER 000183599 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 320.21429999999975 0 1 AuxInfo=1/0/N:22,17,18,14,15,9,10,19,20,23,24,12,13,8,7,16,21,11,25,5,6,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:39OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s4;;s7;s7;s7;s1;s9s11;s10s11;s8;s8;s5;s14;s15;s16;s16;s6;s17s18;s19s21;s20s21;s1s2s5;s9;s10;s12;s13;s14;s15;s17;s18;s19;s20;s5;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8469.inp" -scrdir="/scratch/" chk=000183599.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000183599 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 5 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 11 25 25 6 6 16 25 36 21 8 9 10 14 15 12 26 13 27 12 13 28 29 17 30 18 31 19 20 22 32 22 33 23 34 24 35 23 24 37 38 39 1.4162 1.3936 1.2033 1.2216 1.2208 1.4202 1.409 1.0281 1.4703 1.4814 1.4048 1.4048 1.4027 1.4026 1.3966 1.0909 1.3966 1.0909 1.3966 1.3966 1.0879 1.0879 1.3975 1.0891 1.3975 1.0887 1.4159 1.4097 1.3988 1.0891 1.3987 1.089 1.3884 1.089 1.389 1.0978 1.407 1.407 1.0886 1.0972 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 16 16 25 3 3 4 8 8 9 7 7 14 7 7 12 7 7 13 1 1 12 9 9 11 10 10 11 8 8 17 8 8 18 5 5 19 14 14 22 15 15 22 16 16 23 16 16 24 6 6 23 17 17 18 19 19 21 20 20 21 1 1 2 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 36 36 4 21 21 9 10 10 14 15 15 12 26 26 13 27 27 12 13 13 11 28 28 11 29 29 17 30 30 18 31 31 19 20 20 22 32 32 22 33 33 23 34 34 24 35 35 23 24 24 18 37 37 21 38 38 21 39 39 2 5 5 117.5167 124.677 118.0637 117.2592 124.6434 117.6092 117.7474 119.7881 119.7883 120.4233 119.9132 119.9954 120.0913 120.2814 119.7839 119.9342 120.2814 119.7841 119.934 118.0632 118.0575 123.6597 117.6744 121.5349 120.7905 117.6744 121.5351 120.7904 119.7878 119.9677 120.2445 119.787 119.9877 120.2253 117.1029 122.2141 120.6829 120.1782 119.8362 119.9856 120.1788 119.8467 119.9745 119.4568 120.8788 119.6644 119.5143 120.5947 119.891 119.505 119.6701 120.8249 119.9768 120.0091 120.0141 119.7318 120.7884 119.4798 119.7892 120.6591 119.5517 125.2426 105.3405 129.4169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 11 11 25 25 36 36 16 16 36 36 3 3 4 4 9 9 10 10 8 8 10 10 8 8 9 9 7 7 15 15 7 7 14 14 7 7 26 26 7 7 27 27 1 1 13 13 1 1 12 12 8 8 30 30 8 8 31 31 5 5 20 20 5 5 19 19 14 14 32 32 15 15 33 33 16 16 34 34 16 16 35 35 6 6 24 24 6 6 23 23 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 11 11 25 25 16 16 16 16 25 25 25 25 21 21 21 21 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 12 13 2 5 19 20 19 20 1 2 1 2 23 24 23 24 14 15 14 15 12 26 12 26 13 27 13 27 17 30 17 30 18 31 18 31 11 28 11 28 11 29 11 29 9 28 9 28 10 29 10 29 22 32 22 32 22 33 22 33 23 34 23 34 24 35 24 35 18 37 18 37 17 37 17 37 21 38 21 38 21 39 21 39 19 38 19 38 20 39 20 39 92.5566 -92.6278 -0.0007 -179.9996 -179.9996 0.0002 0.0018 -179.9984 -179.9985 0.0026 0.0 -179.9988 -0.0131 179.987 -179.9934 0.0067 -89.8611 90.1389 89.9363 -90.0637 179.7851 0.0254 -0.011 -179.7706 -179.7843 -0.0256 0.0118 179.7704 -179.9999 -0.0003 0.0002 179.9997 -179.9998 -0.0003 0.0002 179.9997 0.4118 -179.7431 -179.8289 0.0162 -0.4133 179.743 179.8283 -0.0153 173.6408 -6.2055 -0.8616 179.2921 -173.6403 6.2046 0.8624 -179.2928 -0.0003 179.9997 -179.9999 0.0001 -0.0003 179.9997 -179.9999 0.0002 179.9997 -0.0003 -0.0001 179.9999 -179.9996 0.0002 0.0002 -180.0 0.0002 -179.9998 -179.9998 0.0001 0.0001 -179.9998 -179.9999 0.0001 -0.0002 -179.9999 179.9998 0.0001 -0.0001 179.9996 -179.9999 -0.0002 -179.9996 0.0001 0.0003 -179.9999 179.9997 0.0001 -0.0002 -179.9998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 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= 15931 NPrTT= 83188 LenC2= 11449 LenP2D= 36066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.53D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00762 0.01010 0.01425 0.01478 0.01497 0.01573 0.01630 0.01638 0.01714 0.01731 0.01776 0.01788 0.01945 0.02026 0.02032 0.02044 0.02045 0.02061 0.02075 0.02084 0.02086 0.02090 0.02092 0.02104 0.02105 0.02110 0.02110 0.02111 0.02114 0.02115 0.02126 0.02134 0.02140 0.02145 0.02146 0.09570 0.15611 0.15967 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16016 0.16081 0.21712 0.21946 0.22000 0.22000 0.22042 0.22621 0.22987 0.23132 0.23506 0.23912 0.24597 0.24945 0.24980 0.25000 0.25000 0.25000 0.25001 0.25174 0.25952 0.28950 0.33057 0.33955 0.33992 0.34661 0.34707 0.34720 0.34852 0.34913 0.34919 0.34943 0.34964 0.34992 0.35049 0.35054 0.35167 0.40298 0.41602 0.41653 0.41662 0.41701 0.41744 0.42977 0.43198 0.43528 0.43890 0.44180 0.45133 0.45338 0.45569 0.45708 0.45844 0.45875 0.46100 0.46183 0.46366 0.47231 0.50313 0.53067 0.65257 0.94845 1.01585 RFO step: Lambda=-3.10447109D-06. 1 2 0.00141212 0.00000084 0.00000060 0.00000041 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 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 2.71448 2.68450 2.35678 2.44470 2.44296 2.66787 2.62958 1.93379 2.79169 2.83836 2.68233 2.68233 2.68193 2.68188 2.66798 2.06935 2.66799 2.06935 2.65797 2.65796 2.06803 2.06803 2.67098 2.07089 2.67096 2.07112 2.69252 2.69056 2.67195 2.07066 2.67177 2.07066 2.64923 2.07183 2.65476 2.06267 2.67072 2.66861 2.07054 2.06497 2.06564 2.05961 2.22920 2.05488 1.99911 2.16285 2.05932 2.06102 2.10511 2.10513 2.07294 2.10414 2.10354 2.07551 2.11040 2.08360 2.08918 2.11039 2.08361 2.08918 2.07772 2.07758 2.12592 2.07335 2.11529 2.09454 2.07336 2.11531 2.09452 2.10332 2.08363 2.09624 2.10423 2.08334 2.09562 2.04668 2.14395 2.09256 2.09806 2.08998 2.09515 2.09721 2.09045 2.09553 2.10384 2.09214 2.08720 2.08667 2.08842 2.10810 2.07867 2.08356 2.12095 2.08806 2.09747 2.09766 2.07335 2.12386 2.08598 2.08901 2.11268 2.08149 2.18879 1.85351 2.24088 1.60245 -1.60540 -0.00014 3.14157 -3.14159 0.00000 0.00000 -3.14159 3.14152 0.00005 -0.00008 -3.14155 0.00003 -3.14148 -3.14157 0.00011 -1.56872 1.57286 1.57483 -1.56678 -3.13949 0.00271 0.00019 -3.14080 3.13952 -0.00279 -0.00015 3.14072 -3.14159 -0.00005 0.00002 3.14155 -3.14158 -0.00004 0.00000 3.14154 0.00074 3.13965 -3.14146 -0.00255 -0.00081 -3.13972 3.14150 0.00259 3.07167 -0.06727 -0.00176 -3.14070 -3.07164 0.06730 0.00179 3.14073 -0.00002 3.14155 -3.14156 0.00002 -0.00002 3.14155 -3.14155 0.00002 -3.14159 0.00000 0.00000 3.14159 3.14158 0.00000 -0.00001 -3.14159 0.00001 -3.14158 -3.14157 0.00003 0.00001 -3.14159 -3.14156 0.00003 0.00002 3.14159 -3.14157 0.00000 -0.00001 -3.14159 3.14158 -0.00001 -3.14154 0.00007 -0.00003 3.14158 3.14153 -0.00007 0.00002 -3.14158 0.00021 0.00003 -0.00025 0.00028 0.00026 -0.00007 -0.00012 -0.00011 -0.00064 0.00021 0.00014 0.00014 0.00015 0.00020 0.00023 0.00003 0.00023 0.00003 0.00011 0.00011 0.00003 0.00003 0.00020 0.00003 0.00021 0.00004 0.00004 0.00005 0.00016 0.00006 0.00017 0.00006 0.00002 0.00002 -0.00002 -0.00002 0.00027 0.00036 0.00005 0.00002 0.00000 0.00017 -0.00032 0.00015 0.00017 -0.00006 0.00003 0.00003 0.00002 0.00002 -0.00004 0.00003 0.00000 -0.00003 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00014 -0.00019 0.00006 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00005 0.00004 0.00001 0.00000 -0.00003 0.00004 0.00015 0.00015 -0.00030 0.00000 0.00000 0.00000 0.00017 -0.00005 -0.00012 0.00013 -0.00002 -0.00011 0.00027 -0.00007 -0.00020 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00017 -0.00008 -0.00009 0.00006 -0.00009 0.00004 0.00005 -0.00009 0.00004 0.00003 -0.00001 -0.00002 0.00001 0.00003 -0.00004 0.00001 0.00004 -0.00005 0.00004 -0.00001 -0.00003 0.00007 -0.00005 -0.00002 0.00030 -0.00036 0.00007 0.00002 0.00003 -0.00006 -0.00004 0.00007 -0.00003 -0.00022 0.00016 0.00006 -0.00004 -0.00022 0.00026 0.00057 0.00060 -0.00116 -0.00001 -0.00001 0.00002 0.00078 -0.00009 -0.00070 0.00058 0.00007 -0.00064 0.00071 -0.00030 -0.00041 -0.00059 -0.00048 0.00010 -0.00040 -0.00007 -0.00007 -0.00002 -0.00003 0.00028 -0.00025 0.00023 -0.00029 -0.00032 -0.00041 0.00030 0.00021 0.00191 0.00191 0.00179 0.00179 0.00063 0.00033 0.00075 0.00045 -0.00061 -0.00038 -0.00072 -0.00050 0.00002 -0.00002 0.00002 -0.00003 -0.00001 -0.00004 0.00000 -0.00004 -0.00039 0.00021 -0.00008 0.00052 0.00034 -0.00026 0.00011 -0.00049 0.00011 -0.00048 -0.00001 -0.00060 -0.00009 0.00051 0.00003 0.00063 -0.00002 -0.00003 0.00003 0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00005 -0.00007 0.00005 0.00002 0.00006 0.00007 -0.00004 -0.00003 2.71490 2.68451 2.35659 2.44522 2.44344 2.66788 2.62932 1.93357 2.78917 2.83877 2.68258 2.68257 2.68216 2.68223 2.66835 2.06941 2.66836 2.06941 2.65813 2.65812 2.06808 2.06808 2.67131 2.07096 2.67129 2.07120 2.69252 2.69074 2.67221 2.07078 2.67205 2.07078 2.64918 2.07186 2.65461 2.06257 2.67134 2.66943 2.07065 2.06502 2.06563 2.06003 2.22833 2.05527 1.99959 2.16230 2.05959 2.06130 2.10517 2.10518 2.07283 2.10431 2.10345 2.07542 2.11046 2.08351 2.08922 2.11045 2.08352 2.08922 2.07775 2.07756 2.12590 2.07336 2.11532 2.09450 2.07337 2.11534 2.09447 2.10336 2.08362 2.09621 2.10430 2.08330 2.09559 2.04697 2.14359 2.09262 2.09808 2.09001 2.09509 2.09717 2.09052 2.09550 2.10362 2.09230 2.08726 2.08662 2.08820 2.10836 2.07924 2.08416 2.11979 2.08805 2.09746 2.09768 2.07413 2.12377 2.08529 2.08959 2.11275 2.08085 2.18949 1.85321 2.24048 1.60185 -1.60588 -0.00004 3.14116 3.14153 -0.00007 -0.00002 3.14157 -3.14139 -0.00020 0.00016 3.14135 -0.00028 3.14130 -3.14126 0.00032 -1.56681 1.57477 1.57661 -1.56499 -3.13886 0.00304 0.00094 -3.14035 3.13892 -0.00316 -0.00088 3.14023 -3.14157 -0.00007 0.00003 3.14153 -3.14158 -0.00008 0.00000 3.14150 0.00035 3.13986 -3.14154 -0.00204 -0.00047 -3.13998 -3.14157 0.00210 3.07178 -0.06776 -0.00177 -3.14130 -3.07173 0.06781 0.00182 3.14136 -0.00004 3.14152 -3.14153 0.00003 -0.00003 3.14153 -3.14153 0.00003 3.14158 -0.00001 -0.00001 3.14158 -3.14158 0.00001 0.00001 -3.14159 0.00001 -3.14158 -3.14155 0.00005 0.00002 -3.14158 -3.14153 0.00005 -0.00001 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00002 -3.14158 3.14159 0.00000 -0.00001 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000642 0.000099 0.005976 0.001412 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.708544e-06 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 3 4 5 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 11 25 25 6 6 16 25 36 21 8 9 10 14 15 12 26 13 27 12 13 28 29 17 30 18 31 19 20 22 32 22 33 23 34 24 35 23 24 37 38 39 1.4364 1.4206 1.2472 1.2937 1.2928 1.4118 1.3915 1.0233 1.4773 1.502 1.4194 1.4194 1.4192 1.4192 1.4118 1.0951 1.4118 1.0951 1.4065 1.4065 1.0944 1.0944 1.4134 1.0959 1.4134 1.096 1.4248 1.4238 1.4139 1.0957 1.4138 1.0957 1.4019 1.0964 1.4048 1.0915 1.4133 1.4122 1.0957 1.0927 1.0931 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0001|-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 11 16 16 25 3 3 4 8 8 9 7 7 14 7 7 12 7 7 13 1 1 12 9 9 11 10 10 11 8 8 17 8 8 18 5 5 19 14 14 22 15 15 22 16 16 23 16 16 24 6 6 23 17 17 18 19 19 21 20 20 21 1 1 2 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 36 36 4 21 21 9 10 10 14 15 15 12 26 26 13 27 27 12 13 13 11 28 28 11 29 29 17 30 30 18 31 31 19 20 20 22 32 32 22 33 33 23 34 34 24 35 35 23 24 24 18 37 37 21 38 38 21 39 39 2 5 5 118.007 127.7236 117.7359 114.5405 123.9221 117.9903 118.0876 120.6142 120.6149 118.7708 120.5582 120.5237 118.9181 120.9171 119.3817 119.7012 120.9167 119.3821 119.7012 119.0445 119.0363 121.8061 118.7945 121.1971 120.0083 118.7948 121.1981 120.0069 120.5111 119.3834 120.1055 120.5632 119.3668 120.0699 117.2659 122.8394 119.8947 120.2098 119.7469 120.0433 120.161 119.7739 120.065 120.5411 119.8709 119.588 119.5571 119.6579 120.785 119.099 119.3794 121.5216 119.6368 120.1761 120.1871 118.7939 121.6879 119.5181 119.6916 121.0477 119.2607 125.4083 106.1986 128.3932 -DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002 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 25 25 11 11 25 25 36 36 16 16 36 36 3 3 4 4 9 9 10 10 8 8 10 10 8 8 9 9 7 7 15 15 7 7 14 14 7 7 26 26 7 7 27 27 1 1 13 13 1 1 12 12 8 8 30 30 8 8 31 31 5 5 20 20 5 5 19 19 14 14 32 32 15 15 33 33 16 16 34 34 16 16 35 35 6 6 24 24 6 6 23 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 11 11 25 25 16 16 16 16 25 25 25 25 21 21 21 21 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 12 13 2 5 19 20 19 20 1 2 1 2 23 24 23 24 14 15 14 15 12 26 12 26 13 27 13 27 17 30 17 30 18 31 18 31 11 28 11 28 11 29 11 29 9 28 9 28 10 29 10 29 22 32 22 32 22 33 22 33 23 34 23 34 24 35 24 35 18 37 18 37 17 37 17 37 21 38 21 38 21 39 21 39 19 38 19 38 20 39 20 91.8134 -91.9828 -0.0082 179.9986 180.0001 0.0002 0.0002 180.0003 -180.0044 0.0028 -0.0045 180.0026 0.0019 180.0066 -179.9986 0.0061 -89.8809 90.1182 90.2308 -89.77 -179.8795 0.1552 0.0108 -179.9545 179.8814 -0.1596 -0.0089 179.9501 -179.9999 -0.0031 0.001 179.9978 -179.999 -0.0023 0.0001 179.9968 0.0425 179.8886 -179.9923 -0.1462 -0.0463 -179.8926 -180.0051 0.1486 175.9937 -3.8543 -0.1006 -179.9486 -175.9921 3.8561 0.1025 179.9507 -0.0012 179.9977 -179.998 0.0009 -0.0009 179.9977 -179.9976 0.001 180.0001 0.0 0.0 179.9999 -180.0004 0.0001 -0.0004 -179.9998 0.0004 -179.9993 -179.9985 0.0017 0.0007 -179.9996 -179.998 0.0018 0.0011 -180.0002 180.0011 -0.0001 -0.0003 180.0002 -180.0009 -0.0003 -179.997 0.0042 -0.0018 -180.0006 179.9966 -0.0039 0.0014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 320.21429999999975 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13226 0.85941 0.93930 0.89926 0.98881 1.17492 1.30086 0.17912 0.38517 0.48494 1.13244 0.85921 0.97438 0.83116 1.29158 1.06741 1.05948 0.39957 0.19769 0.37735 1.13259 0.85895 0.98093 0.90574 1.13384 1.16814 1.05030 0.29210 0.31396 0.35842 1.13259 0.85894 0.98133 0.90566 1.37165 0.93100 1.04926 0.43117 0.17204 0.35687 1.15910 0.83117 0.81917 0.75433 0.95638 0.98591 1.18344 0.12394 0.18971 0.48065 1.15949 0.83052 0.90066 0.55765 1.02668 0.97520 0.98488 0.17301 0.06225 0.29565 1.17433 0.81385 0.75446 0.44187 0.91099 0.78335 0.92210 -0.10304 0.20551 -0.18050 1.17432 0.81384 0.75411 0.43115 0.91335 0.92759 0.77805 -0.13688 -0.16467 0.23267 1.17438 0.81398 0.75367 0.53925 0.91255 0.77100 0.93969 0.07133 0.22799 0.15417 1.17438 0.81398 0.75367 0.53924 0.91256 0.77098 0.93969 0.07137 0.22793 0.15419 1.17441 0.81397 0.77380 0.31669 0.74468 0.83427 0.96959 -0.06411 0.16258 -0.14905 1.17434 0.81404 0.75337 0.53115 0.92306 0.78431 0.93087 0.08874 0.22994 0.13571 1.17434 0.81404 0.75337 0.53117 0.92305 0.78432 0.93087 0.08874 0.23001 0.13571 1.17437 0.81400 0.75370 0.53333 0.93690 0.92584 0.76293 0.12138 0.12469 0.24284 1.17437 0.81399 0.75351 0.53334 0.92061 0.94134 0.76400 0.03083 0.21702 0.24471 1.17442 0.81404 0.77129 0.30348 0.83289 0.94781 0.78712 -0.09882 -0.24202 0.19271 1.17439 0.81412 0.75661 0.50813 0.92223 0.94431 0.75320 -0.03006 0.13764 0.24087 1.17439 0.81412 0.75659 0.50711 0.93312 0.93304 0.75368 0.06993 0.03779 0.24125 1.17430 0.81410 0.74662 0.55171 0.91460 0.93377 0.79917 0.08413 0.15709 0.25571 1.17430 0.81407 0.74872 0.56090 0.95784 0.91389 0.77628 0.06362 0.05992 0.23381 1.17433 0.81400 0.76561 0.35269 0.80305 0.93346 0.86173 -0.05665 -0.23217 0.23064 1.17439 0.81415 0.75551 0.52261 0.94322 0.91900 0.75833 0.13207 -0.01904 0.24240 1.17437 0.81404 0.75547 0.54846 0.95498 0.92639 0.74120 0.12490 0.09605 0.21082 1.17437 0.81399 0.75421 0.57454 0.92149 0.96461 0.73435 0.07577 0.15264 0.21381 1.17444 0.81429 0.79962 0.12596 0.84111 0.86428 0.79674 0.13772 0.08821 0.14198 0.51600 0.22790 0.51600 0.22790 0.51417 0.23089 0.51417 0.23089 0.51771 0.22888 0.51823 0.23126 0.51897 0.24798 0.51913 0.24848 0.51653 0.24132 0.50202 0.19174 0.48500 0.17407 0.51910 0.24668 0.50594 0.21003 0.50543 0.20975 -6.5681 -3.5776 -0.0007 7.4792 -186.4276 -136.1404 -139.8458 -19.2080 -0.0064 -0.0057 -32.2896 17.9975 14.2921 -19.2080 -0.0064 -0.0057 -774.2099 -12.3420 -0.0056 -16.5863 -103.3067 -0.0305 12.5921 -4.1148 0.0026 0.0140 -27296.8887 -1017.2026 -365.2921 -841.6483 -0.3266 -81.1164 0.0629 0.0596 0.0044 -3910.7707 -4036.4886 -269.8434 -0.0372 -0.0145 81.1282 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.21429999999975 AuxInfo=1/0/N:22,17,18,14,15,9,10,19,20,23,24,12,13,8,7,16,21,11,25,5,6,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:39OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s4;;s7;s7;s7;s1;s9s11;s10s11;s8;s8;s5;s14;s15;s16;s16;s6;s17s18;s19s21;s20s21;s1s2s5;s9;s10;s12;s13;s14;s15;s17;s18;s19;s20;s5;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.372012 0.000000 8.639177 7.736288 0.000000 8.535025 7.055242 2.282866 0.000000 2.248832 2.376406 6.391684 6.417646 0.000000 7.903823 6.737811 1.293682 1.292759 5.694291 0.000000 4.253342 5.045292 12.624163 12.099580 6.381808 11.721064 0.000000 5.755050 6.423312 14.077458 13.467919 7.875516 13.143862 1.501993 0.000000 3.736061 4.576702 11.991188 11.517603 5.794627 11.110871 1.419429 2.538148 0.000000 3.735997 4.578616 11.992334 11.519391 5.795123 11.112289 1.419427 2.538156 2.443154 0.000000 1.436442 2.828920 9.938110 9.643050 3.598624 9.122468 2.818658 4.320650 2.425822 2.425827 0.000000 2.450198 3.503673 10.653795 10.294199 4.442628 9.817897 2.463201 3.838730 1.411836 2.828199 1.406535 0.000000 2.450092 3.506155 10.655074 10.296185 4.443265 9.819488 2.463198 3.838736 2.828191 1.411840 1.406531 2.458051 0.000000 6.608646 6.813306 14.549418 13.726856 8.575246 13.532741 2.537256 1.419214 3.414794 3.417472 5.189603 4.690207 4.692159 0.000000 6.572246 7.580871 15.103833 14.633448 8.783991 14.232284 2.536799 1.419188 3.416107 3.413458 5.186139 4.689618 4.687689 2.444619 0.000000 3.631205 3.033059 5.023579 5.023014 1.411775 4.283989 7.635364 9.109784 7.036668 7.037552 4.915696 5.699900 5.700980 9.698414 10.090687 0.000000 7.998433 8.213158 15.948917 15.083711 9.986720 14.919566 3.836429 2.459428 4.688788 4.690740 6.571178 6.026021 6.027543 1.413422 2.823182 11.110984 0.000000 7.968570 8.860390 16.456295 15.913213 10.166653 15.556913 3.836521 2.460035 4.690058 4.688144 6.568667 6.025804 6.024315 2.824277 1.413410 11.455083 2.444432 0.000000 4.622033 4.432625 4.174520 4.799908 2.422036 3.771807 8.803353 10.297551 8.176940 8.177416 6.010801 6.798046 6.798609 10.976353 11.189341 1.424820 12.389417 12.578598 0.000000 4.400223 2.954544 4.812142 4.184710 2.490045 3.783270 7.959392 9.367030 7.396631 7.398212 5.458698 6.162270 6.164154 9.756881 10.483495 1.423783 11.149547 11.790719 2.465653 0.000000 6.428810 5.364174 2.376956 2.377389 4.217141 1.477299 10.294285 11.733129 9.685801 9.687074 7.662339 8.379306 8.380765 12.177197 12.793792 2.806691 13.574758 14.130557 2.423090 2.435799 0.000000 8.600176 9.141962 16.854349 16.125995 10.711693 15.879674 4.347404 2.845410 5.215333 5.215353 7.166057 6.597554 6.597572 2.451147 2.450455 11.922053 1.413935 1.413841 13.133184 12.096463 14.494416 0.000000 5.956996 5.432434 2.773307 3.651519 3.716661 2.492091 10.069966 11.552185 9.438111 9.438848 7.311681 8.070649 8.071500 12.152510 12.497782 2.454694 13.564806 13.875056 1.401911 2.846962 1.413287 14.371583 0.000000 5.784233 4.307786 3.652913 2.780211 3.755976 2.494706 9.340832 10.731091 8.770184 8.771866 6.863535 7.541801 7.543742 11.063525 11.870375 2.444192 12.442973 13.165606 2.826949 1.404838 1.412166 13.431395 2.465456 0.000000 1.420575 1.247154 7.515801 7.211480 1.391516 6.674306 5.119426 6.593563 4.582319 4.583242 2.449044 3.308558 3.309823 7.221239 7.588167 2.516624 8.634512 8.943783 3.755796 3.036780 5.217759 9.410568 4.961139 4.437834 0.000000 4.619517 5.347471 12.641834 12.135822 6.575630 11.756941 2.176953 2.742551 1.095052 3.435384 3.419923 2.173584 3.923242 3.455264 3.459894 7.772228 4.551354 4.555191 8.897364 8.092256 10.356222 5.016255 10.131768 9.432254 5.402540 0.000000 4.619422 5.350346 12.643738 12.138797 6.576393 11.759289 2.176955 2.742572 3.435387 1.095052 3.419926 3.923250 2.173588 3.459945 3.455282 7.773628 4.554914 4.551716 8.898126 8.094791 10.358308 5.016301 10.132967 9.434996 5.403911 4.339773 0.000000 2.670079 3.621871 10.283137 9.982206 4.303563 9.482337 3.460095 4.725323 2.188951 3.922443 2.171539 1.094353 3.443287 5.513751 5.513223 5.477708 6.804758 6.804541 6.502884 5.967063 8.069239 7.370086 7.739438 7.293672 3.352432 2.521312 5.017489 0.000000 2.669886 3.626066 10.285441 9.985780 4.304693 9.485208 3.460100 4.725345 3.922435 2.188966 2.171521 3.443278 1.094353 5.516686 5.510351 5.479656 6.807145 6.802236 6.503893 5.970455 8.071876 7.370131 7.740973 7.297174 3.354600 5.017481 2.521334 4.336192 0.000000 6.345634 6.185309 13.893174 12.944539 8.139060 12.828321 2.741513 2.177449 3.455547 3.460200 4.992724 4.553344 4.556878 1.095867 3.437101 9.160901 2.180034 3.920144 10.493580 9.081576 11.516241 3.444107 11.600221 10.340264 6.754761 3.579307 3.587244 5.340352 5.345667 0.000000 6.277818 7.607496 14.906576 14.601758 8.524897 14.108469 2.740527 2.177348 3.457564 3.452934 4.986014 4.551947 4.548430 3.437108 1.095992 9.884392 3.919174 2.179744 10.885400 10.420456 12.647469 3.443457 12.234032 11.822624 7.434518 3.586992 3.579113 5.339064 5.333800 4.341218 0.000000 8.733357 8.691882 16.391975 15.390157 10.616279 15.314058 4.711814 3.449093 5.500011 5.502949 7.331036 6.791206 6.793589 2.176075 3.918918 11.663792 1.095745 3.438834 12.987154 11.579837 14.015433 2.179726 14.105646 12.822033 9.239126 5.326851 5.332216 7.531532 7.535329 2.506780 5.014908 0.000000 8.684349 9.756719 17.260426 16.809770 10.915422 16.402751 4.711701 3.449700 5.501662 5.498763 7.326723 6.790558 6.788211 3.920016 2.176358 12.241074 3.438999 1.095748 13.306255 12.658600 14.960107 2.179878 14.632077 14.046460 9.747953 5.332426 5.327151 7.530871 7.527163 5.015881 2.506690 4.346813 0.000000 4.574188 4.932196 4.832333 5.771077 2.635241 4.653973 8.827233 10.329098 8.196003 8.195962 6.008874 6.804710 6.804655 11.131694 11.103520 2.188186 12.535770 12.510873 1.096367 3.458246 3.419046 13.174330 2.164533 3.923306 4.024724 8.919968 8.919896 6.503034 6.502908 10.748966 10.696765 13.208986 13.166591 0.000000 4.166014 2.236809 5.784202 4.849593 2.739800 4.668181 7.272245 8.620831 6.757650 6.759642 4.988409 5.631192 5.633566 8.899431 9.809033 2.180952 10.273014 11.070394 3.452425 1.091516 3.431677 11.282870 3.938405 2.175918 2.745668 7.440406 7.443579 5.518128 5.522359 8.164721 9.842607 10.646378 11.983394 4.356914 0.000000 2.254853 3.218004 6.731226 7.062983 1.023316 6.203478 6.506125 8.007092 5.911576 5.911402 3.691224 4.543405 4.543172 8.850331 8.775642 2.094037 10.246199 10.181900 2.566248 3.390371 4.751410 10.851298 3.964969 4.537825 2.041160 6.692689 6.692413 4.386490 4.386041 8.530901 8.392432 10.956899 10.849444 2.330018 3.751599 0.000000 9.695798 10.207203 17.929316 17.165462 11.804985 16.942705 5.443088 3.941094 6.285777 6.285800 8.261740 7.676771 7.676793 3.444334 3.443897 13.008778 2.181101 2.181134 14.226121 13.160517 15.565720 1.095684 15.459755 14.485936 10.499364 6.022800 6.022851 8.423453 8.423505 4.349773 4.349418 2.513280 2.513730 14.269967 12.329710 11.946679 0.000000 6.800294 6.474049 2.429701 3.975343 4.604173 2.691669 10.985978 12.478866 10.340750 10.341256 8.194347 8.954529 8.955106 13.134006 13.370754 3.455760 14.547417 14.761591 2.183765 3.939354 2.171001 15.312041 1.092734 3.446549 5.915978 11.027047 11.027875 8.592467 8.593498 12.615907 13.049749 15.117627 15.482060 2.517368 5.030857 4.675472 16.404116 0.000000 6.536155 4.764030 3.976014 2.435380 4.662446 2.691963 9.792546 11.119984 9.253494 9.255543 7.485741 8.107509 8.109832 11.320800 12.328988 3.444491 12.666985 13.575601 3.919670 2.180003 2.167502 13.734215 3.445232 1.093092 5.136931 9.880216 9.883582 7.880840 7.885014 10.519574 12.369171 12.957625 14.501461 5.016032 2.527259 5.517722 14.763582 4.331737 0.000000 1.0737268 0.0534917 0.0519061 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= 247 247 247 247 247 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 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= 15931 NPrTT= 83188 LenC2= 11324 LenP2D= 35661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.81D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 246 246 246 246 246 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1140.77672142064 -1140.94631519382 -0.169593773186 -1141.12901927410 -0.182704080275 -1139.79240947499 1.336609799111 -1141.15135677932 -1.358947304334 -1141.28612350254 -0.134766723218 -1141.28571028508 0.000413217457 -1141.29626685053 -0.010556565450 -1141.29667102079 -0.000404170256 -1141.29670949724 -0.000038476448 -1141.29671473992 -0.000005242678 -1141.29675093613 -0.000036196213 -1141.29675601193 -0.000005075796 -1141.29674921580 0.000006796126 -1141.29675640553 -0.000007189726 -1141.29675689675 -0.000000491225 -1141.29675690706 -0.000000010311 -1141.29675690740 -0.000000000335 -1141.29675690747 -0.000000000074 -1141.29675690749 -0.000000000016 -1141.29675691 20 1.137200697209e+03 -6.351206265946e+03 2.228391228030e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253816 IEndB= 253816 NGot= 402653184 MDV= 402493571 LenX= 402493571 LenY= 402415846 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.58407885e+00 -1.40754800e+00 -2.66197893e-04 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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000197402 -0.013552596 0.000001799 -0.005082830 0.066253658 0.000004763 0.070599006 -0.067163018 -0.000008244 0.011273479 0.096938967 -0.000001920 0.003273762 0.010488185 0.000002217 -0.065875199 -0.024489759 0.000026456 -0.006474718 0.001566989 -0.000000745 0.007030958 -0.002158144 -0.000000384 -0.002813498 0.001941539 -0.007112615 -0.002817754 0.001923250 0.007116419 0.004254358 -0.004991811 0.000000310 0.001922179 -0.000608986 -0.001033880 0.001916818 -0.000612226 0.001033214 0.003246033 0.005460446 -0.000004406 -0.000204749 -0.005849615 0.000004384 -0.015510838 -0.012881565 -0.000001839 -0.003260663 0.010492998 -0.000000044 -0.008231212 -0.007440788 0.000000302 -0.003865477 0.000710650 0.000001191 -0.011381136 0.010062152 0.000001997 -0.011206447 -0.002838595 -0.000013801 -0.010363666 0.002819557 0.000000237 0.015726029 -0.005052779 -0.000002605 0.011317795 0.010256022 -0.000001713 0.021406538 -0.067425884 -0.000009178 -0.001955661 0.000590161 -0.001855618 -0.001956393 0.000588457 0.001855782 0.002792564 -0.001459185 -0.002756770 0.002792789 -0.001462396 0.002754397 0.003532846 0.002524841 0.000000541 0.001861139 -0.004297099 -0.000000596 -0.001335031 0.004441035 0.000000512 -0.003472001 -0.003205540 -0.000000466 -0.001927131 -0.004196245 -0.000000287 0.003241413 -0.004427135 -0.000000304 -0.002559652 0.006295689 0.000000515 -0.004790854 0.001310809 0.000000076 -0.001210195 0.002388898 0.000000390 0.000304802 -0.002940937 -0.000000087 0.096938967 0.017531088 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1141.31766090762 -1141.31809347720 -0.000432569579 -1141.31801624914 0.000077228066 -1141.31810670041 -0.000090451269 -1141.31810760097 -0.000000900565 -1141.31815869637 -0.000051095396 -1141.31815514595 0.000003550418 -1141.31815411301 0.000001032943 -1141.31816116787 -0.000007054864 -1141.31816314045 -0.000001972577 -1141.31816321301 -0.000000072563 -1141.31816321393 -0.000000000922 -1141.31816321406 -0.000000000129 -1141.31816321408 -0.000000000020 -1141.31816321 14 1.135887582736e+03 -6.299185975802e+03 2.203211838086e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253816 IEndB= 253816 NGot= 402653184 MDV= 402493571 LenX= 402493571 LenY= 402415846 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.831691 -18.795664 -18.795514 -18.782416 -14.207228 -14.079962 -10.081898 -9.996796 -9.984573 -9.975470 -9.946149 -9.945439 -9.942916 -9.935021 -9.932556 -9.927743 -9.927723 -9.926207 -9.925000 -9.924985 -9.915119 -9.914845 -9.914632 -9.914343 -9.914173 -1.104470 -1.041852 -0.966456 -0.948976 -0.908024 -0.819805 -0.803584 -0.781544 -0.748516 -0.718336 -0.716217 -0.697861 -0.682066 -0.679122 -0.654797 -0.609586 -0.597941 -0.573966 -0.564126 -0.552952 -0.546762 -0.539026 -0.525589 -0.508677 -0.485717 -0.481342 -0.464885 -0.452966 -0.451126 -0.445186 -0.430802 -0.426454 -0.423208 -0.420902 -0.412317 -0.411597 -0.409497 -0.400979 -0.395596 -0.386913 -0.380777 -0.378918 -0.370232 -0.353192 -0.340613 -0.338617 -0.332047 -0.324231 -0.310788 -0.309162 -0.306411 -0.283003 -0.267690 -0.262874 -0.259607 -0.252943 -0.246750 -0.235228 -0.234472 -0.234035 -0.232691 -0.231486 -0.134951 -0.071263 -0.064092 -0.060750 -0.055482 -0.046260 -0.041068 -0.018377 0.032963 0.043249 0.058698 0.067850 0.077968 0.082979 0.087436 0.093207 0.101565 0.114077 0.123280 0.130007 0.133870 0.134271 0.134513 0.139383 0.141862 0.146747 0.147516 0.150592 0.152149 0.159114 0.170883 0.182910 0.194611 0.199345 0.201458 0.204925 0.211357 0.221126 0.232476 0.235116 0.241267 0.247156 0.253361 0.257729 0.258997 0.262884 0.272619 0.277406 0.288960 0.294529 0.298882 0.299100 0.303984 0.307946 0.312550 0.317039 0.322047 0.328637 0.329482 0.335525 0.338719 0.347920 0.349657 0.349797 0.354824 0.361481 0.364945 0.372422 0.372526 0.378196 0.381715 0.386861 0.392895 0.397694 0.400331 0.400527 0.402631 0.410052 0.419900 0.425581 0.429324 0.436142 0.440565 0.449366 0.453893 0.455244 0.460884 0.464097 0.475132 0.485183 0.493791 0.526829 0.531203 0.536644 0.548561 0.551217 0.564482 0.571731 0.580382 0.587342 0.592013 0.598553 0.602303 0.607826 0.611270 0.630202 0.631660 0.646329 0.653242 0.654087 0.658546 0.674755 0.677779 0.687519 0.704873 0.712293 0.730869 0.736500 0.754803 0.757589 0.792986 0.794475 0.819345 0.829601 0.840060 0.859670 0.865696 0.887222 0.893366 0.901282 0.904129 0.911393 0.935133 0.942801 0.946280 0.954137 0.969135 0.973586 0.973945 1.019131 1.023938 1.026154 1.035833 1.078277 1.096657 1.130600 1.149620 1.167879 1.172029 1.183842 1.190764 1.219480 1.235533 1.262907 1.302561 1.316140 1.329889 1.390934 1.422540 1.458020 1.464687 1.494053 1.544287 1.680485 1.732621 1.749870 22.231504 22.274422 22.349650 22.402186 22.510919 22.517246 22.540986 22.543519 22.557965 22.577257 22.589714 22.625984 22.659682 22.663384 22.674158 22.681918 22.739785 22.763475 22.771911 31.346788 31.463478 41.452279 41.510639 41.523186 41.560030 29.115511 29.116838 29.116980 29.116894 22.046880 22.044272 15.959111 15.957036 15.956860 15.954539 15.954376 15.954592 15.954211 15.954199 15.954413 15.953315 15.955333 15.954383 15.954331 15.955423 15.955874 15.955416 15.955449 15.956134 15.955374 2.492594 2.427761 2.769605 2.816430 2.043409 1.617676 1.528881 1.521239 1.848442 1.698481 1.631040 1.615194 1.608389 1.803648 1.895118 1.773789 1.680521 1.458427 1.799101 1.451730 1.675121 1.598810 1.344011 1.574850 2.242834 1.242388 1.693301 1.929667 1.424694 1.560339 1.805775 1.426913 1.382900 2.051456 1.320904 1.334013 1.333820 1.538617 1.182609 1.785413 1.216297 1.753116 1.257611 1.464614 1.417233 1.237613 1.394987 1.169648 1.545853 1.362459 1.525537 2.330444 1.803855 2.384478 1.819048 2.383960 1.139520 1.492478 2.570722 1.139480 1.661930 1.235251 2.458349 1.407936 1.983461 1.504234 1.606033 1.453890 1.449422 2.233684 1.672025 2.320408 2.315558 1.579418 1.891069 1.478544 1.673351 1.926233 1.760686 1.349127 1.233366 1.420565 1.392180 1.285928 1.254806 1.443437 1.810414 1.293779 1.256649 1.818050 1.472551 2.079931 2.190788 2.056114 0.842341 1.343154 1.752606 0.839574 1.791268 1.779771 1.226326 1.931427 1.358994 1.751132 1.470185 2.375236 1.245681 1.276308 1.505334 1.357542 1.730634 1.227988 1.608610 1.339312 1.351696 1.400993 1.349557 1.465563 1.784141 1.494997 1.789937 1.884557 1.574278 1.992458 2.047896 1.382701 2.076669 1.493054 1.749243 1.969475 1.492580 1.647208 1.752089 1.760459 1.617280 1.903632 2.076437 1.892989 2.182469 2.143714 2.143290 2.044194 1.655629 2.439402 2.174370 2.088068 2.288034 1.561111 1.975447 1.593056 2.134605 2.636867 1.631287 1.987961 2.281579 2.562601 2.232500 2.077537 2.458992 2.148998 2.243528 2.919564 3.259438 2.421137 2.056688 2.522842 2.510295 2.792926 2.108212 2.538034 1.876881 2.044138 2.943777 2.458218 2.643331 2.391059 2.338249 2.398761 2.704845 2.316692 2.453185 2.693575 2.369408 2.690583 2.536872 2.541694 2.507794 2.580949 2.737121 2.834684 2.739977 2.761399 2.934200 2.949294 2.955612 2.759950 2.949305 2.837700 2.869173 2.793333 3.095871 2.918104 3.023031 3.058734 3.101807 2.915181 2.693202 2.723039 2.534735 2.484187 2.762907 2.848120 2.804228 3.002489 2.705705 2.771255 2.666236 3.314517 2.691563 3.445834 3.249212 3.707944 3.040482 2.893958 4.870973 5.013199 5.394975 5.359720 57.409508 57.408271 57.396666 57.403180 57.408068 57.411413 57.406608 57.406605 57.408357 57.404213 57.392664 57.401069 57.394964 57.390444 57.395945 57.398549 57.383275 57.378783 57.385979 80.066931 80.072076 105.851971 105.844035 105.843695 105.838515 1.135887582736D+03 PT3401.300S Mon Oct 9 09:56:02 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 O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.344049 -0.190275 -0.194972 -0.190507 -0.483814 0.034020 0.277080 0.276475 -0.358000 -0.357988 0.423169 -0.365533 -0.365605 -0.389966 -0.393720 0.517081 -0.221447 -0.221043 -0.431199 -0.303360 0.353316 -0.242640 -0.346694 -0.379778 0.215649 0.256098 0.256099 0.254931 0.254938 0.253413 0.250506 0.233048 0.232388 0.242144 0.306239 0.340933 0.234217 0.284032 0.284815 0.00000 -14.07996 -10.08190 -9.99680 -9.98457 -9.97547 -9.94615 -9.94544 -9.94292 -9.93502 -9.93256 -9.92774 -9.92772 -9.92621 -9.92500 -9.92498 -9.91512 -9.91485 -9.91463 -9.91434 -9.91417 -1.10447 -1.04185 -0.96646 -0.94898 -0.90802 -0.81981 -0.80358 -0.78154 -0.74852 -0.71834 -0.71622 -0.69786 -0.68207 -0.67912 -0.65480 -0.60959 -0.59794 -0.57397 -0.56413 -0.55295 -0.54676 -0.53903 -0.52559 -0.50868 -0.48572 -0.48134 -0.46488 -0.45297 -0.45113 -0.44519 -0.43080 -0.42645 -0.42321 -0.42090 -0.41232 -0.41160 -0.40950 -0.40098 -0.39560 -0.38691 -0.38078 -0.37892 -0.37023 -0.35319 -0.34061 -0.33862 -0.33205 -0.32423 -0.31079 -0.30916 -0.30641 -0.28300 -0.26769 -0.26287 -0.25961 -0.25294 -0.24675 -0.23523 -0.23447 -0.23404 -0.23269 -0.23149 -0.13495 -0.07126 -0.06409 -0.06075 -0.05548 -0.04626 -0.04107 -0.01838 0.03296 0.04325 0.05870 0.06785 0.07797 0.08298 0.08744 0.09321 0.10156 0.11408 0.12328 0.13001 0.13387 0.13427 0.13451 0.13938 0.14186 0.14675 0.14752 0.15059 0.15215 0.15911 0.17088 0.18291 0.19461 0.19935 0.20146 0.20492 0.21136 0.22113 0.23248 0.23512 0.24127 0.24716 0.25336 0.25773 0.25900 0.26288 0.27262 0.27741 0.28896 0.29453 0.29888 0.29910 0.30398 0.30795 0.31255 0.31704 0.32205 0.32864 0.32948 0.33553 0.33872 0.34792 0.34966 0.34980 0.35482 0.36148 0.36495 0.37242 0.37253 0.37820 0.38172 0.38686 0.39290 0.39769 0.40033 0.40053 0.40263 0.41005 0.41990 0.42558 0.42932 0.43614 0.44057 0.44937 0.45389 0.45524 0.46088 0.46410 0.47513 0.48518 0.49379 0.52683 0.53120 0.53664 0.54856 0.55122 0.56448 0.57173 0.58038 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51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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0.80051 0.14795 0.82922 0.84992 0.78734 0.14133 0.08045 0.15124 0.51392 0.23435 0.51392 0.23434 0.51149 0.23946 0.51149 0.23945 0.51469 0.23760 0.51502 0.24082 0.51570 0.25498 0.51580 0.25552 0.51352 0.24912 0.50469 0.18752 0.48751 0.16903 0.51570 0.25341 0.50630 0.20479 0.50601 0.20568 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 O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.359818 -0.219737 -0.216933 -0.212644 -0.456694 0.021159 0.268910 0.268165 -0.354033 -0.353999 0.414765 -0.349034 -0.349208 -0.380240 -0.382604 0.509453 -0.216843 -0.216965 -0.420912 -0.312728 0.391302 -0.238160 -0.342871 -0.361715 0.223202 0.251731 0.251734 0.249053 0.249064 0.247710 0.244156 0.229325 0.228687 0.237364 0.307784 0.343464 0.230892 0.288907 0.288311 0.00000 -2.70777293e+00 -1.45949204e+00 -3.29500332e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.8825 -3.7097 -0.0008 7.8186 -190.5863 -136.5157 -140.6068 -19.7714 -0.0096 -0.0268 -34.6834 19.3873 15.2961 -19.7714 -0.0096 -0.0268 -862.8297 -9.2108 -0.0115 -18.2774 -105.5753 0.0501 10.8287 -4.8905 -0.0030 0.1168 -28664.1439 -1033.1323 -367.6036 -908.8159 -0.5920 -77.3895 0.2366 0.1083 0.1994 -4028.6854 -4193.6917 -273.0212 -0.5784 0.0515 81.3783 0 -1141.3181632 6.681E-9 1.866E-4 -25.7862402,14.4139564,11.3722839,-14.6995702,-0.0071534,-0.0199196 C01 [X(C19H14N2O4)] -2.7077729 -1.459492 -0.0003295 @ 0.000235231 -0.000075342 0.000013756 0.000231756 -0.000220155 0.000005224 0.000231588 -0.000170788 0.000000579 0.000079747 0.000244983 0.000000074 -0.000102955 -0.000190366 0.000003488 -0.000918776 -0.000289682 0.000001544 -0.000012846 -0.000034834 0.000000826 0.000033946 0.000050278 -0.000000078 -0.000075484 0.000082529 -0.000085684 -0.000086429 0.000048797 0.000085475 -0.000076323 -0.000029080 -0.000004949 0.000108781 -0.000081652 -0.000068100 0.000109555 -0.000088685 0.000068457 0.000098361 0.000046689 -0.000017753 0.000028264 -0.000123795 0.000017487 -0.000042662 -0.000013076 0.000000793 -0.000048721 0.000120895 -0.000000407 -0.000111474 -0.000089057 0.000000835 0.000029503 -0.000112844 0.000000482 -0.000063062 0.000170196 0.000000731 0.001372808 0.000360735 -0.000006403 -0.000115468 0.000040542 0.000000184 -0.000371407 -0.000124027 0.000002649 -0.000483888 -0.000006834 0.000001993 -0.000082872 0.000341674 -0.000019296 -0.000024499 0.000012273 -0.000016506 -0.000023978 0.000013566 0.000016539 0.000029783 0.000016888 -0.000016542 0.000030839 0.000017249 0.000016075 0.000025047 0.000025791 0.000001025 0.000012130 -0.000033398 -0.000001198 -0.000022398 0.000054734 0.000000708 -0.000048270 -0.000029259 -0.000000621 0.000006798 -0.000024691 -0.000000194 -0.000006379 -0.000038424 -0.000000186 0.000019852 0.000111598 0.000000026 -0.000047794 0.000018851 0.000000154 0.000038825 0.000014369 -0.000000861 0.000042872 -0.000016649 -0.000000326 320.21429999999975 AuxInfo=1/0/N:22,17,18,14,15,9,10,19,20,23,24,12,13,8,7,16,21,11,25,5,6,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:39OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s4;;s7;s7;s7;s1;s9s11;s10s11;s8;s8;s5;s14;s15;s16;s16;s6;s17s18;s19s21;s20s21;s1s2s5;s9;s10;s12;s13;s14;s15;s17;s18;s19;s20;s5;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000183599 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C19H14N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.21429999999975 0 1 AuxInfo=1/0/N:22,17,18,14,15,9,10,19,20,23,24,12,13,8,7,16,21,11,25,5,6,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:39OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s4;;s7;s7;s7;s1;s9s11;s10s11;s8;s8;s5;s14;s15;s16;s16;s6;s17s18;s19s21;s20s21;s1s2s5;s9;s10;s12;s13;s14;s15;s17;s18;s19;s20;s5;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9063.inp" -scrdir="/scratch/" chk=000183599-Freq.chk nprocshared=4 mem=3GB #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 000183599 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001369 0.000186 0.017027 0.006114 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.277576e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1818.7683337101 278 656 278 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 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 0 320.21429999999975 AuxInfo=1/0/N:22,17,18,14,15,9,10,19,20,23,24,12,13,8,7,16,21,11,25,5,6,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:39OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s4;;s7;s7;s7;s1;s9s11;s10s11;s8;s8;s5;s14;s15;s16;s16;s6;s17s18;s19s21;s20s21;s1s2s5;s9;s10;s12;s13;s14;s15;s17;s18;s19;s20;s5;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.372012 0.000000 8.639178 7.736288 0.000000 8.535025 7.055241 2.282866 0.000000 2.248833 2.376407 6.391685 6.417646 0.000000 7.903823 6.737811 1.293683 1.292758 5.694291 0.000000 4.253342 5.045292 12.624163 12.099579 6.381808 11.721064 0.000000 5.755051 6.423312 14.077459 13.467920 7.875517 13.143862 1.501994 0.000000 3.736061 4.576702 11.991188 11.517603 5.794627 11.110871 1.419429 2.538148 0.000000 3.735997 4.578616 11.992334 11.519390 5.795123 11.112288 1.419427 2.538156 2.443154 0.000000 1.436441 2.828920 9.938110 9.643050 3.598623 9.122468 2.818659 4.320650 2.425823 2.425827 0.000000 2.450198 3.503673 10.653795 10.294199 4.442628 9.817896 2.463201 3.838731 1.411837 2.828199 1.406535 0.000000 2.450092 3.506155 10.655074 10.296185 4.443265 9.819488 2.463198 3.838736 2.828191 1.411840 1.406531 2.458051 0.000000 6.608646 6.813306 14.549419 13.726856 8.575246 13.532741 2.537257 1.419215 3.414794 3.417472 5.189604 4.690208 4.692159 0.000000 6.572246 7.580872 15.103834 14.633448 8.783992 14.232284 2.536800 1.419188 3.416107 3.413458 5.186139 4.689618 4.687689 2.444619 0.000000 3.631206 3.033060 5.023579 5.023013 1.411775 4.283989 7.635364 9.109785 7.036669 7.037552 4.915696 5.699901 5.700980 9.698415 10.090688 0.000000 7.998434 8.213158 15.948918 15.083712 9.986721 14.919566 3.836430 2.459429 4.688788 4.690741 6.571178 6.026022 6.027543 1.413422 2.823182 11.110984 0.000000 7.968570 8.860390 16.456295 15.913213 10.166653 15.556913 3.836521 2.460034 4.690058 4.688144 6.568667 6.025804 6.024315 2.824277 1.413409 11.455084 2.444432 0.000000 4.622033 4.432626 4.174520 4.799908 2.422036 3.771807 8.803353 10.297551 8.176941 8.177416 6.010800 6.798046 6.798609 10.976354 11.189341 1.424820 12.389418 12.578598 0.000000 4.400223 2.954543 4.812143 4.184710 2.490045 3.783270 7.959391 9.367030 7.396630 7.398212 5.458697 6.162270 6.164154 9.756881 10.483495 1.423784 11.149547 11.790718 2.465654 0.000000 6.428810 5.364174 2.376956 2.377389 4.217141 1.477299 10.294284 11.733129 9.685801 9.687073 7.662338 8.379306 8.380765 12.177198 12.793792 2.806690 13.574759 14.130557 2.423090 2.435800 0.000000 8.600176 9.141962 16.854350 16.125995 10.711693 15.879674 4.347404 2.845410 5.215333 5.215354 7.166057 6.597555 6.597573 2.451147 2.450455 11.922054 1.413935 1.413841 13.133185 12.096463 14.494416 0.000000 5.956996 5.432435 2.773307 3.651519 3.716661 2.492091 10.069966 11.552185 9.438112 9.438848 7.311681 8.070649 8.071500 12.152510 12.497783 2.454694 13.564807 13.875056 1.401911 2.846963 1.413287 14.371584 0.000000 5.784232 4.307786 3.652914 2.780211 3.755976 2.494706 9.340832 10.731091 8.770184 8.771865 6.863534 7.541800 7.543742 11.063525 11.870375 2.444191 12.442973 13.165605 2.826949 1.404837 1.412166 13.431395 2.465456 0.000000 1.420576 1.247154 7.515801 7.211480 1.391516 6.674306 5.119425 6.593563 4.582319 4.583242 2.449044 3.308558 3.309823 7.221239 7.588167 2.516625 8.634512 8.943783 3.755796 3.036780 5.217759 9.410568 4.961140 4.437833 0.000000 4.619517 5.347471 12.641835 12.135822 6.575630 11.756941 2.176952 2.742550 1.095051 3.435383 3.419923 2.173584 3.923241 3.455263 3.459894 7.772229 4.551354 4.555190 8.897364 8.092256 10.356222 5.016255 10.131768 9.432254 5.402540 0.000000 4.619422 5.350345 12.643738 12.138796 6.576392 11.759288 2.176956 2.742572 3.435387 1.095052 3.419926 3.923250 2.173588 3.459946 3.455282 7.773628 4.554915 4.551716 8.898125 8.094790 10.358307 5.016302 10.132967 9.434996 5.403911 4.339772 0.000000 2.670079 3.621871 10.283138 9.982206 4.303563 9.482337 3.460095 4.725323 2.188951 3.922443 2.171539 1.094353 3.443286 5.513751 5.513224 5.477709 6.804758 6.804540 6.502884 5.967063 8.069239 7.370086 7.739438 7.293672 3.352433 2.521312 5.017489 0.000000 2.669887 3.626066 10.285441 9.985780 4.304692 9.485208 3.460101 4.725345 3.922436 2.188967 2.171521 3.443278 1.094354 5.516687 5.510351 5.479656 6.807146 6.802237 6.503893 5.970455 8.071876 7.370132 7.740973 7.297173 3.354599 5.017481 2.521333 4.336193 0.000000 6.345635 6.185309 13.893174 12.944539 8.139060 12.828321 2.741513 2.177450 3.455547 3.460200 4.992725 4.553344 4.556878 1.095868 3.437101 9.160901 2.180034 3.920144 10.493580 9.081576 11.516241 3.444108 11.600221 10.340263 6.754760 3.579307 3.587244 5.340352 5.345667 0.000000 6.277819 7.607496 14.906576 14.601758 8.524897 14.108469 2.740527 2.177348 3.457564 3.452935 4.986014 4.551948 4.548431 3.437108 1.095992 9.884393 3.919174 2.179743 10.885400 10.420456 12.647469 3.443457 12.234033 11.822624 7.434518 3.586992 3.579113 5.339064 5.333801 4.341218 0.000000 8.733357 8.691882 16.391976 15.390157 10.616279 15.314058 4.711814 3.449094 5.500011 5.502949 7.331036 6.791206 6.793589 2.176075 3.918918 11.663793 1.095744 3.438834 12.987154 11.579837 14.015432 2.179727 14.105646 12.822033 9.239126 5.326850 5.332217 7.531532 7.535329 2.506780 5.014908 0.000000 8.684349 9.756719 17.260427 16.809770 10.915422 16.402751 4.711701 3.449700 5.501661 5.498764 7.326724 6.790559 6.788211 3.920016 2.176358 12.241075 3.438999 1.095748 13.306256 12.658600 14.960107 2.179878 14.632077 14.046460 9.747953 5.332425 5.327151 7.530871 7.527164 5.015881 2.506690 4.346813 0.000000 4.574188 4.932197 4.832333 5.771077 2.635241 4.653973 8.827233 10.329098 8.196003 8.195961 6.008873 6.804710 6.804654 11.131694 11.103520 2.188185 12.535771 12.510873 1.096367 3.458247 3.419047 13.174330 2.164533 3.923306 4.024724 8.919968 8.919895 6.503035 6.502908 10.748966 10.696765 13.208986 13.166591 0.000000 4.166014 2.236809 5.784202 4.849593 2.739800 4.668181 7.272245 8.620832 6.757650 6.759641 4.988409 5.631192 5.633566 8.899431 9.809033 2.180952 10.273014 11.070394 3.452425 1.091515 3.431677 11.282871 3.938405 2.175918 2.745668 7.440406 7.443579 5.518128 5.522359 8.164721 9.842607 10.646378 11.983394 4.356914 0.000000 2.254853 3.218004 6.731227 7.062982 1.023315 6.203478 6.506125 8.007092 5.911577 5.911402 3.691224 4.543405 4.543172 8.850332 8.775642 2.094038 10.246199 10.181899 2.566248 3.390371 4.751410 10.851298 3.964969 4.537824 2.041160 6.692689 6.692412 4.386490 4.386041 8.530901 8.392432 10.956899 10.849444 2.330017 3.751599 0.000000 9.695799 10.207203 17.929316 17.165462 11.804985 16.942705 5.443088 3.941094 6.285777 6.285800 8.261741 7.676772 7.676793 3.444334 3.443897 13.008779 2.181101 2.181135 14.226122 13.160517 15.565720 1.095684 15.459755 14.485936 10.499365 6.022800 6.022852 8.423453 8.423506 4.349773 4.349419 2.513281 2.513730 14.269967 12.329710 11.946679 0.000000 6.800295 6.474050 2.429701 3.975343 4.604173 2.691669 10.985978 12.478867 10.340751 10.341256 8.194347 8.954530 8.955106 13.134007 13.370755 3.455760 14.547418 14.761591 2.183765 3.939355 2.171001 15.312042 1.092735 3.446549 5.915978 11.027047 11.027874 8.592468 8.593498 12.615908 13.049749 15.117627 15.482060 2.517369 5.030857 4.675473 16.404117 0.000000 6.536156 4.764030 3.976014 2.435380 4.662446 2.691963 9.792546 11.119985 9.253494 9.255542 7.485741 8.107509 8.109832 11.320800 12.328988 3.444491 12.666985 13.575600 3.919670 2.180003 2.167502 13.734215 3.445233 1.093093 5.136931 9.880216 9.883581 7.880840 7.885014 10.519574 12.369172 12.957625 14.501461 5.016032 2.527259 5.517722 14.763582 4.331737 0.000000 C19H14N2O4 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 0 320.21429999999975 AuxInfo=1/0/N:22,17,18,14,15,9,10,19,20,23,24,12,13,8,7,16,21,11,25,5,6,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:39OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s4;;s7;s7;s7;s1;s9s11;s10s11;s8;s8;s5;s14;s15;s16;s16;s6;s17s18;s19s21;s20s21;s1s2s5;s9;s10;s12;s13;s14;s15;s17;s18;s19;s20;s5;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0737267 0.0534917 0.0519061 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= 15931 NPrTT= 83188 LenC2= 11324 LenP2D= 35661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.81D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 246 246 246 246 246 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1140.78486873194 -1140.94386589066 -0.158997158721 -1141.11292316671 -0.169057276050 -1139.58800646837 1.524916698340 -1141.16532200626 -1.577315537884 -1141.23929494003 -0.073972933773 -1141.16795631230 0.071338627734 -1141.29699007019 -0.129033757893 -1141.31724359783 -0.020253527644 -1141.31798745512 -0.000743857287 -1141.31811115184 -0.000123696716 -1141.31812211317 -0.000010961335 -1141.31815253020 -0.000030417032 -1141.31815514606 -0.000002615857 -1141.31814749322 0.000007652839 -1141.31815589815 -0.000008404929 -1141.31815727250 -0.000001374349 -1141.31815729662 -0.000000024122 -1141.31815729721 -0.000000000592 -1141.31815729730 -0.000000000092 -1141.31815729730 0.000000000005 -1141.31815730 21 1.135887607150e+03 -6.299185930625e+03 2.203211832468e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 254272 IEndB= 254272 NGot= 402653184 MDV= 402493115 LenX= 402493115 LenY= 402415390 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652512 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 590000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 1.03D+03 2.20D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 5.33D+02 4.81D+00. 117 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 1.74D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 2.08D-03 4.82D-03. 107 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 5.38D-07 8.06D-05. 27 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 6.89D-11 1.14D-06. 2 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 1.51D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 604 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 437.136 1.576 204.394 -0.032 0.032 127.711 712.581 12.145 498.902 -0.098 0.038 238.216 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4182.700S Mon Oct 9 10:13:38 2017 -18.83169 -18.79566 -18.79551 -18.78241 -14.20723 -14.07996 -10.08190 -9.99679 -9.98457 -9.97547 -9.94615 -9.94544 -9.94291 -9.93502 -9.93256 -9.92774 -9.92772 -9.92621 -9.92500 -9.92499 -9.91512 -9.91485 -9.91463 -9.91434 -9.91417 -1.10447 -1.04185 -0.96645 -0.94898 -0.90802 -0.81980 -0.80358 -0.78154 -0.74852 -0.71834 -0.71622 -0.69786 -0.68207 -0.67912 -0.65480 -0.60959 -0.59794 -0.57397 -0.56413 -0.55295 -0.54676 -0.53903 -0.52559 -0.50868 -0.48572 -0.48134 -0.46488 -0.45297 -0.45113 -0.44519 -0.43080 -0.42645 -0.42321 -0.42090 -0.41232 -0.41160 -0.40950 -0.40098 -0.39560 -0.38691 -0.38078 -0.37892 -0.37023 -0.35319 -0.34061 -0.33862 -0.33205 -0.32423 -0.31079 -0.30916 -0.30641 -0.28300 -0.26769 -0.26287 -0.25961 -0.25294 -0.24675 -0.23523 -0.23447 -0.23404 -0.23269 -0.23149 -0.13495 -0.07126 -0.06409 -0.06075 -0.05548 -0.04626 -0.04107 -0.01838 0.03296 0.04325 0.05870 0.06785 0.07797 0.08298 0.08744 0.09321 0.10157 0.11408 0.12328 0.13001 0.13387 0.13427 0.13451 0.13938 0.14186 0.14675 0.14752 0.15059 0.15215 0.15912 0.17088 0.18291 0.19461 0.19935 0.20146 0.20492 0.21136 0.22113 0.23249 0.23512 0.24127 0.24716 0.25336 0.25773 0.25901 0.26288 0.27262 0.27740 0.28896 0.29453 0.29888 0.29910 0.30398 0.30795 0.31255 0.31704 0.32205 0.32864 0.32948 0.33552 0.33872 0.34792 0.34966 0.34980 0.35483 0.36148 0.36494 0.37245 0.37252 0.37819 0.38171 0.38686 0.39290 0.39769 0.40033 0.40053 0.40263 0.41006 0.41990 0.42559 0.42932 0.43614 0.44057 0.44937 0.45389 0.45524 0.46088 0.46410 0.47513 0.48519 0.49379 0.52683 0.53120 0.53664 0.54856 0.55122 0.56448 0.57173 0.58039 0.58734 0.59201 0.59855 0.60230 0.60783 0.61127 0.63020 0.63166 0.64633 0.65324 0.65409 0.65855 0.67476 0.67778 0.68752 0.70487 0.71229 0.73087 0.73650 0.75480 0.75759 0.79299 0.79448 0.81934 0.82960 0.84006 0.85967 0.86569 0.88722 0.89337 0.90128 0.90413 0.91139 0.93513 0.94280 0.94628 0.95414 0.96914 0.97358 0.97395 1.01913 1.02394 1.02615 1.03583 1.07828 1.09666 1.13060 1.14962 1.16788 1.17203 1.18384 1.19076 1.21948 1.23553 1.26291 1.30256 1.31615 1.32989 1.39093 1.42254 1.45802 1.46469 1.49405 1.54429 1.68049 1.73262 1.74987 22.23151 22.27442 22.34965 22.40219 22.51092 22.51725 22.54099 22.54352 22.55796 22.57726 22.58972 22.62598 22.65968 22.66338 22.67416 22.68192 22.73979 22.76347 22.77191 31.34679 31.46348 41.45228 41.51064 41.52319 41.56003 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 O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.359828 -0.219759 -0.216932 -0.212646 -0.456699 0.021161 0.268901 0.268166 -0.354028 -0.353994 0.414776 -0.349043 -0.349217 -0.380234 -0.382617 0.509477 -0.216841 -0.216965 -0.420913 -0.312740 0.391282 -0.238161 -0.342863 -0.361711 0.223249 0.251732 0.251734 0.249053 0.249064 0.247712 0.244159 0.229325 0.228687 0.237362 0.307784 0.343464 0.230893 0.288904 0.288308 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O N N C C C C C C C C C C C C C C C C C C C -0.359828 -0.219759 -0.216932 -0.212646 -0.113235 0.021161 0.268901 0.268166 -0.102296 -0.102261 0.414776 -0.099989 -0.100153 -0.132522 -0.138457 0.509477 0.012483 0.011722 -0.183551 -0.004956 0.391282 -0.007268 -0.053959 -0.073403 0.223249 0.00000 2.69728439e+00 -1.47884132e+00 1.50802096e-03 4.37136306e+02 1.57586524e+00 2.04394311e+02 -3.20596840e-02 3.15686488e-02 1.27710654e+02 -67.1887 -23.3952 -4.8052 -2.9752 -0.0010 -0.0004 0.0009 6.0271 18.6104 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -67.1563 -23.1312 18.5308 21.5026 44.8284 59.3708 67.3201 81.4155 85.3226 123.0669 147.1067 158.9107 210.9409 247.1993 277.2791 296.0435 308.6499 347.4390 391.0500 397.9297 398.8089 404.7636 414.6253 416.4881 503.4446 508.2356 535.1173 535.7707 568.9879 615.2560 621.7701 629.5975 646.6571 655.5485 667.1051 681.8334 705.2846 706.1427 710.0028 736.5013 744.3253 769.8962 769.9605 801.6573 831.1428 837.1710 843.1550 853.6351 865.7632 875.2532 920.5369 947.2239 954.9204 966.0928 974.7500 980.4997 987.4702 995.2980 996.3570 999.0524 1005.7153 1013.8588 1041.2674 1078.3743 1095.8147 1102.7524 1119.3818 1131.3664 1161.9051 1172.9202 1181.7931 1187.0288 1188.8861 1225.4551 1271.2098 1286.9717 1289.8542 1303.8361 1309.6381 1356.3294 1358.8124 1370.1086 1396.3431 1396.6743 1429.2105 1430.1541 1470.4008 1485.0870 1500.7782 1521.2625 1584.8173 1588.6565 1599.5697 1608.2214 1615.8313 1618.6452 1688.0152 3124.3586 3129.8719 3133.8318 3141.7894 3144.0015 3145.2414 3150.9223 3166.0175 3166.1594 3170.4957 3178.4888 3186.6698 3196.9114 3532.0098 3.7943 4.4554 7.8172 7.3903 9.0276 9.9019 6.3246 5.5881 5.5068 7.8705 6.5389 7.9032 7.3629 8.3755 4.6127 7.4894 5.7411 6.6668 5.5150 2.8455 5.9808 2.8925 7.8622 3.0120 3.0595 7.4203 3.3202 3.1094 7.6135 6.3310 6.7756 6.3547 7.2757 1.8099 4.4878 5.0614 2.6639 1.7128 6.6108 4.5420 4.2087 1.9551 7.9342 7.3627 1.2441 1.3531 1.9824 1.2413 4.2337 1.5185 1.3996 3.3763 1.8217 1.3681 1.3814 1.3409 6.2210 6.6670 1.3085 3.0857 1.3212 2.6799 1.8563 1.5970 3.0154 1.3274 1.3826 3.5340 1.7028 1.0528 1.4385 1.1591 1.5955 4.3141 1.9701 2.9812 1.2602 1.4271 1.3700 6.2549 7.4540 6.7619 6.2743 3.6405 2.2224 4.6053 2.1747 2.2524 2.9197 2.6095 6.0200 7.8056 6.2460 6.2951 6.1049 6.5428 8.9474 1.0846 1.0878 1.0909 1.0925 1.0889 1.0888 1.0969 1.1018 1.0968 1.0978 1.0899 1.0947 1.0966 1.0762 0.0101 0.0014 0.0016 0.0020 0.0107 0.0206 0.0169 0.0218 0.0236 0.0702 0.0834 0.1176 0.1930 0.3015 0.2089 0.3867 0.3222 0.4742 0.4969 0.2655 0.5605 0.2792 0.7964 0.3078 0.4569 1.1293 0.5602 0.5259 1.4523 1.4120 1.5433 1.4841 1.7926 0.4583 1.1767 1.3864 0.7807 0.5032 1.9635 1.4516 1.3738 0.6828 2.7713 2.7878 0.5064 0.5588 0.8304 0.5329 1.8697 0.6854 0.6988 1.7848 0.9787 0.7523 0.7733 0.7595 3.5740 3.8912 0.7653 1.8146 0.7874 1.6230 1.1858 1.0942 2.1334 0.9510 1.0207 2.6652 1.3544 0.8534 1.1837 0.9622 1.3287 3.8171 1.8757 2.9092 1.2353 1.4294 1.3844 6.7795 8.1088 7.4787 7.2078 4.1841 2.6746 5.5497 2.7703 2.9269 3.8745 3.5581 8.9084 11.6069 9.4158 9.5928 9.3912 10.0999 15.0211 6.2378 6.2784 6.3125 6.3537 6.3417 6.3461 6.4164 6.5071 6.4780 6.5018 6.4875 6.5496 6.6033 7.9102 0.0127 0.7051 0.0484 0.3244 0.2017 4.6352 0.5942 1.3111 0.3725 2.0743 0.0079 1.2978 2.2796 8.5830 0.8238 2.5880 2.0778 0.4890 4.4127 0.0015 5.0937 0.0150 5.3226 0.0393 20.5648 0.6927 11.9395 25.4465 3.0187 0.1716 1.8417 0.1136 0.0040 10.6160 33.5264 0.7366 38.8845 69.3213 7.0738 12.3459 1.7321 45.1497 11.0018 20.1827 0.0001 29.8472 40.9107 0.0021 27.2626 71.9893 1.8407 207.7174 100.3028 0.0688 0.0007 0.7901 0.1383 70.8369 0.1118 0.0968 0.0200 22.6570 9.4605 7.8273 29.8580 10.4161 169.1451 1252.0656 57.8456 0.0315 132.9616 7.8358 42.7120 337.8235 3.7869 4.5880 0.5449 28.2151 0.5839 0.0364 94.6386 0.1001 288.4821 3.6879 7.5090 65.8727 163.0833 5.8670 200.3852 489.7171 1.5488 2.2754 55.8193 4.8286 300.5164 1.0094 202.1303 2.5206 0.1088 10.9299 21.0079 2.8227 12.1418 36.7755 26.5723 9.4308 1.1396 2.5580 3.0137 2.6994 46.9878 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.19 0.01 -0.06 0.19 0.01 0.00 0.00 0.02 0.06 -0.18 0.01 -0.06 0.18 0.01 0.00 0.00 -0.16 0.00 0.00 0.15 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 0.00 0.14 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.10 -0.33 0.00 -0.10 0.33 0.00 0.10 -0.32 0.02 -0.10 0.32 0.01 0.00 0.00 -0.28 0.00 0.00 0.27 0.00 0.00 -0.26 0.00 0.00 0.25 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.13 0.00 0.00 -0.15 0.00 0.00 0.02 0.00 0.00 -0.11 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 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