Gaussian 09 GINC-KIMIK2033 CBGUSER 000274166 EM64L-G09RevD.01 12-Mar-2018 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 340.2023999999997 0 1 AuxInfo=1/0/N:26,24,25,9,17,18,11,22,23,19,20,10,13,14,21,16,12,15,7,8,3,4,5,6,2,1/E:(2,3)(5,6)(8,9)(10,11)(23,24)/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1/rA:44OOO1O1O1O1NNCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;;s7s9;s9;s1s3s11;s2;s13;s2s4s7;s1;s14;s14;s16;s16;s8;s19s21;s20s21;s17;s18;s24s25;s9;s9;s10;s10;s11;s11;s7;s13;s13;s17;s18;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22277.inp" -scrdir="/scratch/" chk=000274166.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000274166 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 4 5 6 7 7 7 8 9 9 9 9 10 10 11 11 11 13 13 13 14 14 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 25 25 26 12 16 13 15 12 15 8 8 10 15 33 21 10 11 27 28 29 30 12 31 32 14 34 35 17 18 19 20 24 36 25 37 22 38 23 39 22 23 40 41 26 42 26 43 44 1.4084 1.385 1.4651 1.3848 1.1971 1.2133 1.2211 1.2207 1.4816 1.3983 1.0191 1.4723 1.5356 1.5305 1.1117 1.1129 1.1202 1.1133 1.5008 1.114 1.1143 1.5018 1.1072 1.1065 1.4031 1.4018 1.3999 1.4107 1.3966 1.0947 1.3981 1.0887 1.3932 1.0952 1.3874 1.0898 1.4053 1.4096 1.0974 1.0969 1.3992 1.089 1.3984 1.0887 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 10 10 15 5 5 6 10 10 10 11 11 27 7 7 7 9 9 29 9 9 9 12 12 31 1 1 3 2 2 2 14 14 34 13 13 17 2 2 4 1 1 19 14 14 24 14 14 25 16 16 22 16 16 23 8 8 22 19 19 21 20 20 21 17 17 26 18 18 26 24 24 25 1 2 7 7 7 8 8 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119.8743 120.0261 120.1323 119.8745 119.9932 119.9853 120.0011 120.0136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 12 12 15 15 15 13 13 15 15 15 33 33 33 10 10 33 33 5 5 6 6 11 11 11 27 27 27 28 28 28 10 10 10 27 27 27 28 28 28 9 9 31 31 32 32 2 2 34 34 35 35 13 13 18 18 13 13 17 17 1 1 20 20 1 1 19 19 14 14 36 36 14 14 37 37 16 16 38 38 16 16 39 39 8 8 23 23 8 8 22 22 17 17 42 42 18 18 43 43 1 1 1 1 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 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 24 24 24 24 25 25 25 25 12 12 16 16 13 13 13 15 15 10 10 10 10 10 10 15 15 15 15 21 21 21 21 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 24 24 24 24 25 25 25 25 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 26 26 26 26 26 26 26 26 3 11 19 20 14 34 35 4 7 9 29 30 9 29 30 2 4 2 4 22 23 22 23 7 29 30 7 29 30 7 29 30 12 31 32 12 31 32 12 31 32 1 3 1 3 1 3 17 18 17 18 17 18 24 36 24 36 25 37 25 37 22 38 22 38 23 39 23 39 26 42 26 42 26 43 26 43 21 40 21 40 21 41 21 41 19 40 19 40 20 41 20 41 25 44 25 44 24 44 24 44 0.3547 -178.8348 0.2148 -179.8258 86.1301 -37.6606 -153.69 0.7196 176.9238 -78.3492 42.9861 158.0371 72.9694 -165.6953 -50.6443 164.163 -19.7967 13.1383 -170.8214 -179.9738 -0.0055 0.0424 -179.9892 -67.1539 171.8918 54.4388 56.015 -64.9393 177.6077 170.5189 49.5646 -67.8884 -169.1417 -48.6914 68.1168 67.8724 -171.6773 -54.8691 -47.3787 73.0717 -170.1201 -149.3616 31.551 88.5949 -90.4925 -26.243 154.6696 -83.807 96.2846 37.8487 -142.0598 164.3227 -15.5857 -179.477 1.0906 0.4318 -179.0006 179.3908 -0.7556 -0.5175 179.3361 179.9283 -0.1902 -0.0272 179.8543 -179.9383 0.1696 0.0225 -179.8696 -0.0624 179.8573 179.3658 -0.7145 0.2346 -179.7971 -179.6196 0.3487 -0.0144 179.9811 -179.8968 0.0986 0.0237 -179.9722 179.9137 -0.0822 -179.9715 0.0329 0.0607 -179.9348 179.9668 -0.0373 -0.0654 179.9305 -0.2215 179.8041 179.859 -0.1155 0.1352 -179.8904 -179.8331 0.1413 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 264 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= 18528 NPrTT= 95866 LenC2= 14072 LenP2D= 42840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 5.21D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00106 0.00213 0.00247 0.00290 0.00324 0.00734 0.00758 0.01011 0.01455 0.01563 0.01631 0.01871 0.01973 0.02002 0.02056 0.02086 0.02094 0.02097 0.02098 0.02103 0.02110 0.02111 0.02115 0.02124 0.02128 0.02156 0.02170 0.02304 0.02459 0.03621 0.03978 0.04135 0.04778 0.04975 0.05303 0.05380 0.06997 0.07145 0.07433 0.08275 0.09485 0.09623 0.09945 0.11913 0.12277 0.12804 0.13361 0.14021 0.15885 0.15968 0.15989 0.15999 0.16001 0.16001 0.16006 0.16010 0.16021 0.16042 0.21498 0.21869 0.21996 0.22003 0.22087 0.22145 0.22496 0.22607 0.23376 0.23494 0.24079 0.24252 0.24787 0.24973 0.25022 0.25100 0.25444 0.25674 0.26638 0.27314 0.28757 0.29347 0.29901 0.31616 0.32138 0.32245 0.32274 0.32399 0.32429 0.32509 0.32742 0.32930 0.33119 0.33978 0.34011 0.34124 0.34208 0.34525 0.34647 0.34844 0.34936 0.34953 0.34968 0.35124 0.37710 0.40447 0.41546 0.41662 0.41813 0.42343 0.44256 0.44527 0.44653 0.45071 0.45257 0.45796 0.45810 0.46087 0.46556 0.47130 0.49220 0.51266 0.69762 0.73111 0.94751 0.97100 1.02948 RFO step: Lambda=-2.92517742D-09. 1 2 0.00033356 0.00000005 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 2.69938 2.67966 2.84163 2.66246 2.34954 2.38122 2.44278 2.44158 2.78376 2.60216 1.92718 2.79680 2.92225 2.90884 2.08628 2.09057 2.08777 2.09002 2.86286 2.09417 2.09363 2.86038 2.08536 2.08121 2.68260 2.68011 2.68145 2.67845 2.66918 2.07077 2.66980 2.07337 2.66213 2.05897 2.65160 2.06610 2.66635 2.67198 2.06566 2.06477 2.67406 2.07060 2.67320 2.07069 2.07096 2.18879 2.01103 2.11528 2.11420 2.05330 2.16415 2.05836 2.06067 1.96092 1.90168 1.89583 1.92125 1.92035 1.86089 1.98085 1.89393 1.87818 1.89492 1.92991 1.88348 1.97129 1.94904 1.92853 1.88184 1.88058 1.84690 2.16721 1.88979 2.22619 1.94790 1.87975 1.79491 1.94990 1.95455 1.92977 2.10080 2.10270 2.07969 2.18175 1.90956 2.19182 2.19518 1.97150 2.11649 2.09982 2.07851 2.10479 2.10446 2.08592 2.09280 2.07045 2.10597 2.10677 2.09353 2.07292 2.11673 2.08087 2.07703 2.12528 2.08988 2.11050 2.08280 2.07073 2.12507 2.08738 2.09771 2.09155 2.09392 2.09353 2.09459 2.09506 2.09115 2.09650 2.09553 -0.01999 3.12221 -0.03440 3.11280 1.55189 -0.59441 -2.63308 0.08481 -3.06785 -1.34070 0.76737 2.80120 1.83228 -2.34284 -0.30901 -3.12530 0.00514 -0.01403 3.11641 3.14152 -0.00073 0.00001 3.14094 -1.05436 3.12132 1.05811 1.07948 -1.02803 -3.09124 3.10022 0.99271 -1.07049 3.12985 -1.02881 1.02191 1.00714 3.13167 -1.10079 -1.03873 1.08580 3.13652 3.09782 -0.04313 0.93585 -2.20510 -1.05035 2.09189 -1.55798 1.58276 0.54779 -2.59466 2.72349 -0.41896 3.13672 0.00809 -0.00403 -3.13266 -3.13693 0.00395 0.00382 -3.13849 -3.13475 0.00829 0.00079 -3.13935 3.13628 -0.00369 0.00002 -3.13995 0.00259 3.13998 3.13102 -0.01477 -0.00215 -3.13856 3.14016 0.00375 -0.00111 3.14088 3.13903 -0.00216 -0.00048 3.14142 3.13944 -0.00185 3.14158 -0.00041 0.00067 -3.14133 -3.14077 0.00052 0.00015 3.14144 -0.00088 3.13722 -3.13826 -0.00017 0.00065 -3.13745 3.13706 -0.00104 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -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 0.00007 0.00005 -0.00021 -0.00014 -0.00003 -0.00002 -0.00004 -0.00002 0.00000 0.00011 0.00012 0.00012 0.00004 0.00004 0.00004 -0.00008 -0.00006 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00004 0.00000 0.00000 -0.00037 -0.00040 -0.00042 -0.00044 -0.00040 -0.00043 -0.00004 -0.00006 -0.00005 -0.00007 -0.00003 -0.00005 -0.00002 -0.00002 -0.00001 0.00000 0.00003 0.00002 0.00001 0.00000 0.00004 0.00004 -0.00004 -0.00003 -0.00003 -0.00004 0.00004 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00004 0.00001 0.00004 0.00002 -0.00004 -0.00001 -0.00004 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00003 0.00002 -0.00003 0.00003 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00006 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00012 0.00012 0.00013 0.00010 0.00011 0.00009 -0.00012 -0.00012 0.00018 0.00020 0.00020 0.00025 0.00027 0.00027 -0.00001 -0.00001 -0.00008 -0.00007 0.00003 0.00002 0.00005 0.00004 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00003 0.00001 0.00001 -0.00008 -0.00007 -0.00007 -0.00010 -0.00009 -0.00009 -0.00011 -0.00010 -0.00009 -0.00037 -0.00036 -0.00039 -0.00038 -0.00039 -0.00039 0.00004 0.00005 0.00003 0.00004 0.00005 0.00005 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00005 -0.00005 -0.00006 0.00003 0.00001 0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00002 0.00005 0.00001 -0.00002 0.00003 0.00000 0.00004 0.00001 0.00005 0.00002 -0.00005 -0.00002 -0.00006 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 2.69932 2.67969 2.84165 2.66243 2.34957 2.38124 2.44277 2.44156 2.78377 2.60217 1.92718 2.79686 2.92225 2.90884 2.08627 2.09057 2.08777 2.09002 2.86287 2.09417 2.09363 2.86037 2.08536 2.08121 2.68259 2.68012 2.68144 2.67844 2.66918 2.07077 2.66980 2.07337 2.66214 2.05897 2.65161 2.06610 2.66634 2.67197 2.06566 2.06477 2.67406 2.07060 2.67320 2.07069 2.07096 2.18879 2.01104 2.11527 2.11420 2.05331 2.16416 2.05835 2.06067 1.96092 1.90169 1.89581 1.92125 1.92035 1.86090 1.98086 1.89395 1.87817 1.89492 1.92990 1.88348 1.97128 1.94905 1.92852 1.88184 1.88057 1.84690 2.16721 1.88981 2.22616 1.94789 1.87974 1.79491 1.94990 1.95455 1.92978 2.10081 2.10269 2.07969 2.18175 1.90958 2.19180 2.19517 1.97149 2.11650 2.09982 2.07851 2.10478 2.10447 2.08592 2.09280 2.07044 2.10596 2.10679 2.09353 2.07293 2.11673 2.08085 2.07703 2.12531 2.08987 2.11051 2.08280 2.07072 2.12507 2.08740 2.09771 2.09155 2.09392 2.09353 2.09459 2.09506 2.09115 2.09650 2.09553 -0.01988 3.12233 -0.03428 3.11294 1.55198 -0.59431 -2.63298 0.08469 -3.06797 -1.34051 0.76757 2.80140 1.83253 -2.34257 -0.30874 -3.12531 0.00513 -0.01411 3.11633 3.14155 -0.00071 0.00006 3.14098 -1.05435 3.12131 1.05811 1.07950 -1.02803 -3.09123 3.10025 0.99272 -1.07048 3.12977 -1.02888 1.02185 1.00704 3.13158 -1.10088 -1.03884 1.08570 3.13643 3.09745 -0.04350 0.93547 -2.20549 -1.05073 2.09150 -1.55793 1.58281 0.54782 -2.59462 2.72354 -0.41890 3.13672 0.00809 -0.00403 -3.13266 -3.13693 0.00394 0.00382 -3.13850 -3.13479 0.00824 0.00074 -3.13941 3.13631 -0.00367 0.00006 -3.13992 0.00259 3.13998 3.13102 -0.01477 -0.00215 -3.13857 3.14017 0.00375 -0.00111 3.14092 3.13905 -0.00211 -0.00047 3.14140 3.13947 -0.00185 -3.14156 -0.00040 0.00071 -3.14131 -3.14082 0.00050 0.00009 3.14142 -0.00087 3.13721 -3.13826 -0.00017 0.00065 -3.13744 3.13707 -0.00102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.001598 0.000334 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.259444e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 4 5 6 7 7 7 8 9 9 9 9 10 10 11 11 11 13 13 13 14 14 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 25 25 26 12 16 13 15 12 15 8 8 10 15 33 21 10 11 27 28 29 30 12 31 32 14 34 35 17 18 19 20 24 36 25 37 22 38 23 39 22 23 40 41 26 42 26 43 44 1.4285 1.418 1.5037 1.4089 1.2433 1.2601 1.2927 1.292 1.4731 1.377 1.0198 1.48 1.5464 1.5393 1.104 1.1063 1.1048 1.106 1.515 1.1082 1.1079 1.5136 1.1035 1.1013 1.4196 1.4183 1.419 1.4174 1.4125 1.0958 1.4128 1.0972 1.4087 1.0896 1.4032 1.0933 1.411 1.414 1.0931 1.0926 1.4151 1.0957 1.4146 1.0958 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 12 13 10 10 15 5 5 6 10 10 10 11 11 27 7 7 7 9 9 29 9 9 9 12 12 31 1 1 3 2 2 2 14 14 34 13 13 17 2 2 4 1 1 19 14 14 24 14 14 25 16 16 22 16 16 23 8 8 22 19 19 21 20 20 21 17 17 26 18 18 26 24 24 25 1 2 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 26 26 26 16 15 15 33 33 6 21 21 11 27 28 27 28 28 9 29 30 29 30 30 12 31 32 31 32 32 3 11 11 14 34 35 34 35 35 17 18 18 4 7 7 19 20 20 24 36 36 25 37 37 22 38 38 23 39 39 22 23 23 21 40 40 21 41 41 26 42 42 26 43 43 25 44 44 125.4082 115.2234 121.1965 121.1347 117.6455 123.9965 117.9355 118.068 112.3522 108.9582 108.6231 110.0796 110.0281 106.6211 113.4943 108.5144 107.6115 108.5711 110.5759 107.9156 112.9463 111.6715 110.4967 107.8215 107.749 105.8194 124.1718 108.2767 127.5515 111.6063 107.7018 102.8407 111.7213 111.9877 110.5676 120.367 120.4756 119.1574 125.0048 109.4098 125.5821 125.7747 112.9586 121.2659 120.3107 119.0898 120.5953 120.5769 119.5144 119.9087 118.6278 120.6629 120.7093 119.9506 118.7696 121.2797 119.2252 119.005 121.7698 119.7416 120.9227 119.3357 118.6444 121.7575 119.5981 120.1901 119.8369 119.9726 119.9505 120.0109 120.0379 119.814 120.1207 120.065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 12 12 15 15 15 13 13 15 15 15 33 33 33 10 10 33 33 5 5 6 6 11 11 11 27 27 27 28 28 28 10 10 10 27 27 27 28 28 28 9 9 31 31 32 32 2 2 34 34 35 35 13 13 18 18 13 13 17 17 1 1 20 20 1 1 19 19 14 14 36 36 14 14 37 37 16 16 38 38 16 16 39 39 8 8 23 23 8 8 22 22 17 17 42 42 18 18 43 1 1 1 1 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 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 24 24 24 24 25 25 25 12 12 16 16 13 13 13 15 15 10 10 10 10 10 10 15 15 15 15 21 21 21 21 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 24 24 24 24 25 25 25 25 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 26 26 26 26 26 26 26 3 11 19 20 14 34 35 4 7 9 29 30 9 29 30 2 4 2 4 22 23 22 23 7 29 30 7 29 30 7 29 30 12 31 32 12 31 32 12 31 32 1 3 1 3 1 3 17 18 17 18 17 18 24 36 24 36 25 37 25 37 22 38 22 38 23 39 23 39 26 42 26 42 26 43 26 43 21 40 21 40 21 41 21 41 19 40 19 40 20 41 20 41 25 44 25 44 24 44 24 -1.1455 178.8895 -1.9712 178.3506 88.9165 -34.0574 -150.8642 4.8595 -175.7749 -76.8163 43.967 160.4967 104.9819 -134.2348 -17.7051 -179.0665 0.2945 -0.804 178.557 179.9961 -0.0416 0.0006 179.9629 -60.4103 178.8384 60.6255 61.8495 -58.9018 -177.1148 177.6295 56.8782 -61.3347 179.3272 -58.9463 58.5513 57.7051 179.4316 -63.0708 -59.5148 62.2117 179.7094 177.4921 -2.4714 53.6204 -126.343 -60.1804 119.8562 -89.2655 90.6853 31.3862 -148.663 156.0447 -24.0045 179.7206 0.4634 -0.2308 -179.4881 -179.7328 0.2263 0.2186 -179.8223 -179.6082 0.475 0.0452 -179.8716 179.6956 -0.2111 0.001 -179.9057 0.1484 179.9079 179.3943 -0.8462 -0.123 -179.8263 179.918 0.2147 -0.0638 179.9594 179.853 -0.1238 -0.0277 179.9899 179.8766 -0.1058 -180.0007 -0.0235 0.0381 -179.9847 -179.9528 0.03 0.0085 179.9913 -0.0502 179.7496 -179.8093 -0.0096 0.0373 -179.7626 179.7404 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.2023999999997 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0.21255 0.07873 0.06260 1.17440 0.81414 0.75691 0.51874 0.77588 0.92583 0.91642 0.22785 0.15164 -0.02429 0.50860 0.24598 0.50735 0.25631 0.50410 0.23907 0.51163 0.27056 0.50319 0.25498 0.50420 0.23291 0.49481 0.19072 0.50836 0.24878 0.51402 0.26419 0.51077 0.20324 0.51961 0.24137 0.50214 0.18855 0.51133 0.21693 0.50512 0.20879 0.50573 0.20723 0.51906 0.24745 0.51941 0.24938 0.51911 0.24652 3.4843 -3.4229 1.7617 5.1923 -194.7502 -150.0865 -148.4772 25.1772 13.1926 -6.7375 -30.3122 14.3514 15.9608 25.1772 13.1926 -6.7375 181.2803 -74.4548 -38.9392 50.7796 -154.2424 -20.1485 -10.3722 1.7538 -30.4760 24.1559 -17649.4676 -4096.5916 -1264.3236 2338.4243 1087.8344 1573.0789 -567.5642 525.1412 -551.3757 -4014.8404 -2833.2711 -938.4422 -422.9235 281.6941 508.2899 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2023999999997 AuxInfo=1/0/N:26,24,25,9,17,18,11,22,23,19,20,10,13,14,21,16,12,15,7,8,3,4,5,6,2,1/E:(2,3)(5,6)(8,9)(10,11)(23,24)/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1/rA:44OOO1O1O1O1NNCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;;s7s9;s9;s1s3s11;s2;s13;s2s4s7;s1;s14;s14;s16;s16;s8;s19s21;s20s21;s17;s18;s24s25;s9;s9;s10;s10;s11;s11;s7;s13;s13;s17;s18;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.598157 0.000000 2.362506 6.555818 0.000000 6.379448 2.368484 5.499779 0.000000 6.359167 12.426457 7.666564 12.409619 0.000000 6.417912 12.484297 7.013244 12.060017 2.282109 0.000000 5.274855 2.273906 5.125556 2.345895 11.529292 11.536981 0.000000 5.679368 11.821757 6.679494 11.598027 1.292663 1.292027 10.873650 0.000000 3.776236 4.447058 2.905568 3.355549 10.058615 9.751232 2.525397 9.239356 0.000000 4.948801 3.674923 4.438748 2.882864 11.307351 11.165627 1.473103 10.573101 1.546390 0.000000 2.385978 4.783719 2.477287 4.335759 8.744048 8.669530 3.057073 8.025367 1.539293 2.563441 0.000000 1.428451 5.945210 1.243325 5.300096 7.522267 7.245699 4.456869 6.694792 2.546143 3.920403 1.514959 0.000000 7.586794 1.503725 7.369097 2.793735 13.130828 13.083836 3.653478 12.495906 5.540337 4.934672 5.940136 6.912895 0.000000 7.206165 2.495711 7.047218 3.444994 12.279635 12.193267 4.379310 11.647317 5.799384 5.577029 5.963753 6.655368 1.513649 0.000000 5.976513 1.408915 5.568057 1.260089 12.070558 11.952065 1.377004 11.364573 3.239228 2.483459 3.908246 5.087901 2.460066 3.258952 0.000000 1.418014 7.841647 2.951209 7.583058 5.007300 5.006967 6.651725 4.268631 5.053252 6.320002 3.762457 2.529516 8.716262 8.161946 7.262139 0.000000 6.889733 3.341722 6.375095 3.324571 11.814447 11.485995 4.707688 11.070745 5.526649 5.623034 5.781074 6.216395 2.545355 1.419569 3.564440 7.727279 0.000000 7.564474 3.354846 7.774896 4.767312 12.150567 12.256274 5.283779 11.639477 6.759221 6.571101 6.645145 7.266485 2.545605 1.418254 4.366312 8.415268 2.447128 0.000000 2.525225 8.602333 2.893256 8.023446 4.815843 4.186798 7.441236 3.787716 5.564648 6.992327 4.543339 3.075465 9.345686 8.701138 7.913066 1.418960 8.049368 9.041770 0.000000 2.363825 8.519293 4.335684 8.589550 4.175208 4.801172 7.437450 3.774039 6.137078 7.244110 4.703675 3.732048 9.424167 8.837733 8.114034 1.417375 8.554060 8.891044 2.471854 0.000000 4.200152 10.416058 5.295858 10.183056 2.377797 2.378906 9.405126 1.480003 7.778092 9.096963 6.546578 5.232068 11.145778 10.373121 9.926557 2.788630 9.831266 10.437230 2.438756 2.422866 0.000000 3.773711 9.884547 4.260745 9.365710 3.651135 2.778323 8.813318 2.494070 6.973272 8.396762 5.926063 4.477146 10.568289 9.817673 9.259203 2.431760 9.135256 10.047924 1.408741 2.829654 1.410971 0.000000 3.673167 9.811649 5.347571 9.853431 2.772804 3.652544 8.809270 2.493803 7.437414 8.606376 6.050767 4.953384 10.636893 9.938741 9.430421 2.442061 9.582645 9.913085 2.854365 1.403165 1.413950 2.467976 0.000000 6.949487 4.583626 6.512444 4.581688 11.199835 10.815565 5.807279 10.463902 6.276615 6.635841 6.307218 6.440249 3.843661 2.456451 4.806869 7.553455 1.412470 2.823485 7.747060 8.321061 9.337928 8.674373 9.191082 0.000000 7.620450 4.595131 7.889634 5.717462 11.554745 11.631396 6.285078 11.064902 7.386829 7.457900 7.109301 7.460569 3.845981 2.458860 5.430144 8.257346 2.828667 1.412798 8.775167 8.668318 9.975060 9.632123 9.536193 2.448249 0.000000 7.322012 5.100696 7.295616 5.642603 11.062899 10.892020 6.513936 10.460122 7.171822 7.488165 6.954659 7.071202 4.354145 2.840501 5.615095 7.829338 2.451049 2.447985 8.131584 8.380424 9.413504 8.938688 9.166916 1.415052 1.414597 0.000000 4.105898 4.255172 2.827272 2.791769 10.195437 9.721182 2.792135 9.304926 1.104012 2.172429 2.180632 2.787576 5.096654 5.210425 3.012749 5.255224 4.725885 6.265209 5.575441 6.435366 7.875162 6.962512 7.667609 5.436030 6.818751 6.454009 0.000000 4.089042 5.468603 2.877661 4.147488 10.180458 9.745362 3.455323 9.308355 1.106283 2.169748 2.181674 2.801686 6.541394 6.833231 4.192410 5.248944 6.470474 7.835521 5.608735 6.399443 7.876212 6.992110 7.639990 7.184425 8.436407 8.142370 1.772404 0.000000 5.868752 3.981631 5.000128 2.683659 12.200267 11.916321 2.103380 11.403249 2.167977 1.104800 3.503318 4.708632 5.066845 5.849561 2.673184 7.193786 5.818504 6.990726 7.729820 8.204843 9.938291 9.138097 9.541436 6.924771 7.936900 7.909563 2.480136 2.462798 0.000000 5.095440 4.343766 4.900640 3.912896 11.393764 11.395150 2.092639 10.732163 2.194697 1.105991 2.829409 4.242056 5.724221 6.436591 3.345874 6.485074 6.607578 7.321509 7.277243 7.284600 9.257341 8.658932 8.664060 7.605786 8.235141 8.364784 3.095668 2.523172 1.787610 0.000000 2.560259 5.323840 3.184221 5.108654 8.760225 8.879914 3.420462 8.142991 2.203946 2.832129 1.108189 2.133265 6.619441 6.766499 4.526751 3.930952 6.734212 7.366774 4.887382 4.656338 6.674300 6.208601 6.029592 7.298825 7.887752 7.857301 3.112711 2.561190 3.829483 2.648106 0.000000 2.612059 4.051007 3.152007 4.067694 8.804174 8.879095 2.725172 8.165402 2.188870 2.810786 1.107899 2.132104 5.183467 5.116800 3.443174 3.965077 5.078264 5.666346 4.873229 4.731682 6.699310 6.200204 6.090919 5.590166 6.131082 6.097168 2.548783 3.103646 3.817602 3.175581 1.767743 0.000000 5.350102 2.357177 5.630256 3.223565 11.475499 11.684095 1.019821 10.923862 3.203343 2.182568 3.328158 4.778251 3.856316 4.588515 2.058971 6.735862 5.149117 5.259120 7.682581 7.343366 9.463542 9.016174 8.728535 6.196593 6.289881 6.705395 3.625446 4.124989 2.943408 2.360593 3.455814 2.818923 0.000000 8.044752 2.118510 7.510208 2.406545 13.720473 13.515616 3.876558 13.005682 5.587617 4.957826 6.249134 7.202885 1.103527 2.178365 2.541954 9.183829 2.715756 3.415019 9.700352 10.014577 11.645856 10.954141 11.231927 4.102769 4.597634 4.872670 5.041829 6.487719 4.850991 5.827674 6.980036 5.646362 4.301485 0.000000 8.386097 2.051882 8.348909 3.753864 13.850111 13.928994 4.300234 13.284766 6.427792 5.668947 6.759360 7.806500 1.101329 2.179989 3.268909 9.529449 3.437734 2.693312 10.243491 10.134459 11.943899 11.448755 11.350481 4.613038 4.090299 4.875336 6.085899 7.435653 5.812094 6.333810 7.334858 5.948846 4.297671 1.812354 0.000000 6.894553 3.394491 6.040297 2.627883 12.088170 11.613033 4.429108 11.261528 5.041786 5.146110 5.563940 6.019964 2.739788 2.174518 3.226773 7.785488 1.095803 3.436560 8.017207 8.750703 9.987603 9.168556 9.815521 2.184358 3.924400 3.447465 4.145792 5.889617 5.170892 6.199314 6.553827 5.039252 5.060692 2.510879 3.762223 0.000000 8.062524 3.430068 8.471636 5.263169 12.672438 12.940551 5.474084 12.243357 7.241403 6.866680 7.082957 7.843087 2.748793 2.179091 4.668552 8.971151 3.440989 1.097182 9.721990 9.337174 11.032028 10.736540 10.389982 3.920667 2.178445 3.441859 6.879523 8.336788 7.316334 7.500734 7.679036 6.062171 5.271607 3.734929 2.470087 4.340979 0.000000 2.811703 8.346070 2.215093 7.487762 5.784292 4.847598 7.144614 4.668813 5.086115 6.591553 4.330544 2.818113 9.036463 8.431924 7.532430 2.185752 7.661007 8.924384 1.089561 3.458696 3.431706 2.177015 3.943889 7.411171 8.712411 7.970761 4.971950 5.038526 7.208846 6.976556 4.829276 4.780823 7.524555 9.274890 9.997594 7.500075 9.672894 0.000000 2.520748 8.161174 4.798593 8.488742 4.855481 5.783227 7.102238 4.670984 6.103577 7.019209 4.587306 3.946054 9.147070 8.649214 7.865547 2.167026 8.542100 8.626814 3.449196 1.093333 3.427434 3.922511 2.181132 8.411782 8.498935 8.390685 6.518118 6.457517 8.046354 6.955421 4.373990 4.487585 6.867017 9.813242 9.768512 8.797495 8.953522 4.344435 0.000000 4.693571 10.591494 4.740100 9.896320 3.973525 2.432655 9.542681 2.690513 7.587041 9.068213 6.688573 5.191020 11.194945 10.400968 9.910004 3.433747 9.599753 10.681280 2.182217 3.922371 2.167249 1.093101 3.447525 9.068028 10.207368 9.393288 7.478339 7.528107 9.725835 9.390900 7.045563 7.016248 9.827432 11.509593 12.117986 9.577924 11.436342 2.526885 5.015413 0.000000 4.549037 10.468993 6.385745 10.692852 2.429784 3.976257 9.533177 2.693347 8.322381 9.404027 6.879107 5.899533 11.305789 10.598522 10.186708 3.444875 10.335011 10.455457 3.946628 2.185539 2.172376 3.448477 1.092631 9.919657 10.046037 9.770115 8.601955 8.559935 10.380780 9.396233 6.764282 6.843368 9.357389 11.967779 11.951867 10.642008 10.857421 5.036187 2.545928 4.333250 0.000000 7.012071 5.393451 6.303798 4.960669 11.009021 10.413734 6.346747 10.187206 6.423926 6.976576 6.511902 6.435074 4.719991 3.447542 5.382351 7.487266 2.176164 3.919195 7.478369 8.353839 9.117116 8.343720 9.137017 1.095715 3.441465 2.179947 5.485671 7.220442 7.203865 7.987855 7.563976 5.936168 6.846366 4.808220 5.568376 2.515406 5.016375 7.047723 8.584302 8.614944 9.926313 0.000000 8.157558 5.410326 8.658790 6.736251 11.643757 11.874502 7.109126 11.260175 8.258928 8.321495 7.843682 8.161522 4.722598 3.450110 6.347968 8.708819 3.924420 2.178368 9.279799 8.960289 10.247124 10.038994 9.746294 3.442023 1.095761 2.180279 7.758125 9.320443 8.865961 9.028309 8.550163 6.819433 6.995675 5.545820 4.787267 5.020152 2.507938 9.324699 8.736639 10.641741 10.150981 4.347991 0.000000 7.655939 6.162293 7.677537 6.622978 10.761177 10.555218 7.465566 10.181160 7.914645 8.369107 7.592773 7.520014 5.450048 3.936403 6.627243 7.975099 3.443967 3.441439 8.171772 8.459017 9.254840 8.825955 9.094417 2.181696 2.180688 1.095904 7.182174 8.843243 8.822037 9.236977 8.499479 6.764513 7.649917 5.948326 5.951302 4.354113 4.347470 8.060047 8.547891 9.213863 9.659961 2.512406 2.512134 0.000000 0.2826754 0.0705595 0.0610107 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= 273 273 274 274 274 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 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=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 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=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= 18528 NPrTT= 95866 LenC2= 13895 LenP2D= 42152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 5.62D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 268 268 269 269 269 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1255.32669292278 -1255.38149974184 -0.054806819065 -1252.75795556938 2.623544172463 -1255.65317186548 -2.895216296100 -1255.80568136471 -0.152509499227 -1255.69596013885 0.109721225856 -1255.88844077542 -0.192480636566 -1255.90852894308 -0.020088167660 -1255.91312207718 -0.004593134104 -1255.91575693226 -0.002634855080 -1255.91582727891 -0.000070346655 -1255.91583821136 -0.000010932446 -1255.91580313531 0.000035076055 -1255.91576830646 0.000034828844 -1255.91581390887 -0.000045602404 -1255.91581422127 -0.000000312405 -1255.91581439814 -0.000000176873 -1255.91581514278 -0.000000744637 -1255.91581518340 -0.000000040617 -1255.91581518537 -0.000000001968 -1255.91581518569 -0.000000000320 -1255.91581518580 -0.000000000116 -1255.91581519 22 1.251549388775e+03 -7.173747338242e+03 2.546740026675e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 939524096 MDV= 939343611 LenX= 939343611 LenY= 939255554 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. 1.37083077e+00 -1.34667332e+00 6.93116720e-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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009552223 -0.003155865 0.011480404 -0.007546034 -0.008379662 0.015509065 -0.023962171 -0.004279019 -0.069496136 0.017763128 0.008544539 -0.061448424 -0.009171912 0.037997960 0.088535829 -0.056314338 0.016745859 -0.076973363 -0.005762993 0.006460386 -0.016548236 0.052013302 -0.043431828 -0.009167984 0.000592343 -0.001715308 -0.011429830 0.010883756 -0.010120703 -0.006271927 0.010518242 -0.005107031 0.002674356 0.025272487 -0.000485153 0.064519366 0.009780232 -0.001394260 0.006132092 0.009947700 -0.006835149 0.002771966 -0.025592480 -0.025742986 0.055132769 0.000944801 0.001749887 0.008969211 0.001524315 -0.004963300 -0.011293902 0.001022220 -0.000239708 0.005455235 -0.001439827 -0.004115701 -0.015290357 0.000709013 -0.001084274 -0.001740533 0.009870057 -0.008299182 -0.002092182 -0.012584319 0.008400427 -0.003809387 -0.008445628 0.010517710 0.011478801 -0.003127011 0.002632678 -0.008924432 -0.001730578 0.006587198 0.008740128 -0.003779366 0.010148172 -0.002011738 0.000144482 -0.002967960 0.002163142 0.000577219 -0.000663091 0.004066209 -0.003083488 0.002693757 0.009765940 0.000094275 0.003992567 -0.001531840 -0.000476602 0.001260668 -0.003404066 -0.005943431 -0.000369202 -0.005665832 0.004790984 0.000444004 0.003701216 -0.001202669 0.001325839 0.000701515 0.002768192 0.005944649 -0.003783779 0.000971120 -0.000029068 0.000624149 0.002032120 -0.002121948 0.004603051 -0.000933436 0.002338709 0.004683065 0.001690449 -0.001174657 0.000480927 0.001158964 -0.000008268 0.002648597 -0.000543191 -0.000489418 -0.002555027 -0.000992991 0.001394741 -0.004237811 -0.000490567 0.003384940 0.003540512 -0.001498592 0.004608051 -0.000700761 0.088535829 0.018672763 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1255.94601136079 -1255.94601908348 -0.000007722689 -1255.94601905831 0.000000025170 -1255.94601911002 -0.000000051713 -1255.94601911809 -0.000000008066 -1255.94601913104 -0.000000012954 -1255.94601913208 -0.000000001038 -1255.94601913209 -0.000000000009 -1255.94601913 8 1.250118674878e+03 -7.105909465865e+03 2.513954668732e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 939524096 MDV= 939343611 LenX= 939343611 LenY= 939255554 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.844496 -18.802098 -18.801098 -18.801042 -18.795876 -18.750764 -14.212422 -14.039594 -10.063717 -10.048899 -10.009770 -9.980765 -9.959795 -9.954115 -9.948176 -9.947220 -9.943988 -9.940403 -9.936813 -9.920893 -9.914957 -9.913721 -9.913573 -9.913066 -9.911374 -9.908712 -1.110138 -1.042616 -1.007810 -0.975695 -0.954701 -0.927905 -0.862510 -0.826172 -0.783345 -0.760121 -0.740893 -0.718925 -0.709653 -0.686442 -0.679871 -0.655072 -0.630405 -0.601970 -0.588846 -0.565808 -0.552724 -0.542669 -0.535515 -0.530875 -0.497387 -0.495918 -0.478805 -0.470009 -0.466495 -0.465416 -0.460065 -0.444418 -0.439235 -0.428510 -0.424622 -0.422308 -0.417460 -0.413888 -0.410683 -0.403042 -0.401743 -0.391171 -0.386348 -0.379351 -0.377399 -0.365020 -0.359598 -0.355820 -0.345681 -0.333367 -0.331930 -0.329394 -0.323320 -0.319416 -0.315335 -0.312903 -0.299185 -0.271828 -0.263145 -0.260229 -0.255922 -0.252922 -0.248242 -0.239364 -0.236975 -0.232097 -0.230067 -0.227557 -0.140264 -0.082277 -0.073370 -0.053546 -0.043606 -0.041899 -0.013316 0.034395 0.043052 0.056310 0.057333 0.073245 0.079742 0.084096 0.092059 0.095576 0.101394 0.102155 0.114433 0.123559 0.126264 0.128267 0.132183 0.133746 0.136755 0.139136 0.142181 0.150128 0.151008 0.155061 0.157402 0.159848 0.164815 0.177368 0.180161 0.181812 0.186210 0.202762 0.205744 0.207676 0.217083 0.219609 0.224769 0.231352 0.233456 0.246325 0.255323 0.257180 0.261274 0.272209 0.276302 0.277983 0.281480 0.292089 0.294498 0.302423 0.305064 0.308531 0.313173 0.318138 0.321516 0.323789 0.329375 0.333310 0.337866 0.341132 0.345969 0.348155 0.350483 0.358275 0.361484 0.367056 0.370230 0.374102 0.375091 0.382775 0.387198 0.390428 0.394693 0.400660 0.402651 0.404546 0.419129 0.426421 0.427153 0.442362 0.444426 0.447482 0.458290 0.461667 0.468073 0.470500 0.483038 0.489740 0.500039 0.506089 0.525163 0.530865 0.533105 0.537917 0.568974 0.585661 0.587952 0.595044 0.599426 0.606879 0.612971 0.620785 0.629663 0.633988 0.642902 0.660884 0.665989 0.670740 0.686934 0.691915 0.693342 0.716806 0.720997 0.735027 0.746718 0.774195 0.783570 0.788804 0.802582 0.805435 0.812433 0.822983 0.836909 0.855237 0.866055 0.872650 0.879989 0.886790 0.896660 0.903984 0.908402 0.927514 0.933087 0.951074 0.955800 0.969509 0.979956 0.990768 1.010691 1.020352 1.026754 1.039020 1.067001 1.080784 1.099507 1.105211 1.116109 1.125971 1.153496 1.173220 1.175556 1.184407 1.224769 1.244034 1.251754 1.267153 1.315866 1.325214 1.352027 1.372195 1.414011 1.428237 1.452292 1.484119 1.538059 1.640247 1.691906 1.719118 1.735840 1.741654 22.234630 22.292702 22.358059 22.374482 22.493351 22.515156 22.522007 22.539229 22.547725 22.585567 22.590091 22.604001 22.647184 22.648572 22.666956 22.675737 22.735323 22.769612 31.342315 31.468385 41.445666 41.482286 41.512274 41.517892 41.543293 41.553162 29.114774 29.116289 29.116714 29.117031 29.116432 29.117591 22.046859 22.045914 15.957486 15.959424 15.957346 15.954595 15.958023 15.959199 15.954468 15.954245 15.954165 15.954216 15.955517 15.955445 15.957472 15.955403 15.955879 15.956147 15.955910 15.954801 2.494827 2.515066 2.405990 2.805345 2.817662 2.758728 2.026126 1.610607 1.502200 1.742355 1.652972 1.642129 1.616012 1.744329 1.607881 1.861721 1.737918 1.762599 1.656623 1.792197 1.428848 1.547282 1.499735 1.499755 1.546792 2.345190 1.492483 1.693974 1.098042 1.828592 1.245737 1.498608 2.193835 1.557461 1.593902 1.579510 1.518593 1.247195 1.510531 1.449887 1.724062 1.873853 1.344336 1.231242 1.377640 1.615488 1.410272 1.734700 1.524194 1.729288 1.320491 1.384729 1.862902 1.207371 1.466489 1.691408 1.570094 2.005395 1.619700 2.407611 2.422982 2.257800 1.718265 2.587967 2.086381 1.189284 1.966513 1.598298 2.456782 2.191572 1.420379 1.541565 1.376753 2.053926 2.363120 2.251570 1.790273 2.019726 2.694176 1.891906 1.382063 1.193993 1.424242 1.661584 1.820825 1.799708 1.340464 1.448786 1.305993 1.528351 1.687919 1.209676 1.461248 1.614257 1.360909 1.884388 1.241464 1.859144 1.510758 1.577790 1.427879 1.603815 1.547041 1.573988 1.823892 1.630681 1.893862 1.527066 1.478354 1.458890 1.288475 1.240180 1.910748 1.536980 1.331189 1.808059 1.436010 1.418120 1.287578 1.593275 1.442785 1.562260 1.657282 1.617231 1.413085 2.012047 1.494293 1.422501 1.591623 1.607899 1.942084 1.699690 2.160559 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13234 0.85932 0.94694 0.89785 1.09619 1.15451 1.18571 0.29578 0.37030 0.34546 1.13241 0.85930 0.94992 0.89295 1.10571 1.15326 1.15350 0.30794 0.37519 0.36429 1.13254 0.85913 0.97924 0.85677 1.18705 1.11411 1.07595 0.39394 0.37644 0.22579 1.13251 0.85921 0.97043 0.85889 1.20313 1.15104 1.03221 0.43004 0.41766 0.24178 1.13276 0.85883 0.99112 0.93051 1.17464 1.16488 0.94607 0.38638 0.39964 0.22645 1.13276 0.85882 0.99136 0.93047 1.18104 1.09348 1.01091 0.38896 0.36017 0.26032 1.15910 0.83126 0.82020 0.69532 1.04232 1.10374 0.98141 0.26224 0.32318 0.15707 1.15967 0.83047 0.89481 0.64641 0.98782 0.97822 0.94214 0.23185 0.25494 0.05033 1.17427 0.81427 0.72490 0.61540 0.87841 0.90871 0.88123 0.09903 0.15852 0.10690 1.17432 0.81427 0.73098 0.63739 0.85216 0.87998 0.89787 0.10705 0.13614 0.18436 1.17422 0.81416 0.72533 0.65301 0.88137 0.89769 0.91416 0.12788 0.15785 0.15779 1.17473 0.81386 0.81003 0.27867 0.81363 0.78330 0.81093 0.10383 0.12443 0.06448 1.17441 0.81407 0.74260 0.71468 0.79875 0.81344 0.98006 0.12592 0.07298 0.24040 1.17440 0.81404 0.75857 0.36708 0.80462 0.87931 0.90365 0.13962 -0.12023 -0.18574 1.17453 0.81438 0.80176 0.13215 0.81594 0.80835 0.84339 0.09840 0.10774 0.08525 1.17450 0.81400 0.77973 0.31933 0.76593 0.78154 0.96880 0.03984 0.09773 -0.11103 1.17441 0.81403 0.75529 0.56315 0.77878 0.90940 0.91715 0.19576 0.08362 0.17789 1.17441 0.81407 0.75481 0.54504 0.79459 0.90285 0.90788 0.23900 0.08427 0.16896 1.17435 0.81409 0.75215 0.55033 0.86038 0.82259 0.94638 0.09410 0.12522 0.13967 1.17435 0.81408 0.75084 0.56864 0.86363 0.84021 0.92237 0.12876 0.17678 0.12983 1.17438 0.81402 0.76784 0.36204 0.80325 0.82133 0.95359 0.04854 0.10171 -0.22715 1.17439 0.81402 0.75524 0.57867 0.85235 0.82188 0.93685 0.14076 0.17309 0.09917 1.17439 0.81407 0.75678 0.55152 0.85451 0.81234 0.94690 0.14229 0.15473 0.12198 1.17442 0.81415 0.75610 0.52173 0.79145 0.89888 0.91306 0.22740 0.02268 0.10901 1.17442 0.81416 0.75583 0.52069 0.78832 0.90277 0.91291 0.18538 0.06438 0.10760 1.17443 0.81417 0.75699 0.53198 0.78676 0.91797 0.89339 0.20486 0.15495 -0.00250 0.50879 0.22744 0.51097 0.26542 0.51071 0.22938 0.51485 0.27322 0.50563 0.25124 0.50330 0.22616 0.49073 0.18417 0.50827 0.24659 0.51517 0.26342 0.51154 0.21598 0.51586 0.25124 0.50451 0.18339 0.50986 0.22172 0.50572 0.20534 0.50614 0.20299 0.51561 0.25433 0.51593 0.25627 0.51569 0.25335 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 O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.284387 -0.294476 -0.200962 -0.296887 -0.211284 -0.208302 -0.375844 0.023351 -0.361634 -0.414505 -0.503466 0.222124 -0.477306 0.464686 0.318112 0.369629 -0.369492 -0.385866 -0.279251 -0.369490 0.380443 -0.346418 -0.329518 -0.228870 -0.226465 -0.232995 0.263767 0.223603 0.259904 0.211938 0.243135 0.270541 0.325103 0.245146 0.221410 0.272478 0.232903 0.312106 0.268418 0.288939 0.290873 0.230059 0.227794 0.230956 0.00000 1.71256503e+00 -1.70231140e+00 1.08140481e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3529 -4.3268 2.7487 6.7249 -193.6589 -145.4086 -150.2181 25.2277 13.0255 -8.1220 -30.5637 17.6866 12.8771 25.2277 13.0255 -8.1220 283.9920 -112.1784 -20.6126 79.1878 -190.8024 -7.0524 -21.4356 -1.7507 -14.3578 20.6585 -18864.5058 -4131.1752 -1178.7645 2584.5523 1121.5428 1600.0765 -434.5965 532.7816 -462.2698 -4222.3327 -2959.7062 -926.5179 -324.6726 306.2987 532.7580 0 -1255.9460191 9.194E-9 6.738E-6 -22.72335,13.1495639,9.5737861,18.7561614,9.684149,-6.0385111 C01 [X(C18H18N2O6)] 1.712565 -1.7023114 1.0814048 @ 0.000018334 -0.000011208 -0.000015122 -0.000011050 -0.000003704 -0.000005965 -0.000001358 0.000002353 -0.000018695 -0.000000104 -0.000000108 -0.000008607 0.000003885 -0.000001040 -0.000010595 0.000005036 -0.000006684 0.000007233 0.000000296 -0.000003097 0.000002515 -0.000019696 0.000019063 -0.000006032 0.000000735 -0.000001167 -0.000000242 0.000000486 0.000001500 0.000002539 0.000002517 -0.000002084 -0.000000090 -0.000010277 0.000004289 0.000038876 0.000007249 0.000003189 -0.000000672 -0.000002001 -0.000001364 -0.000004330 0.000005977 0.000002296 0.000022927 -0.000015178 0.000008580 0.000001618 0.000001803 -0.000000783 0.000000575 0.000000116 0.000003939 0.000000333 0.000001111 -0.000002537 -0.000001712 0.000006790 -0.000002975 -0.000003861 0.000017173 -0.000016274 -0.000001683 -0.000002589 0.000005245 -0.000000204 -0.000007464 0.000009800 -0.000001170 -0.000000071 0.000000245 -0.000000182 0.000001453 -0.000001522 -0.000001354 -0.000001207 -0.000001504 -0.000005150 -0.000000164 -0.000001576 0.000002489 -0.000000021 -0.000002413 0.000003986 0.000000059 -0.000002110 0.000002994 -0.000001267 0.000000134 0.000003806 -0.000000759 0.000000167 0.000002682 -0.000000083 0.000000798 0.000000964 0.000000034 0.000000184 0.000001926 -0.000001121 -0.000000547 0.000000812 -0.000000508 0.000000703 0.000001344 -0.000000510 -0.000001751 -0.000000264 -0.000000321 0.000001206 -0.000001038 0.000001867 -0.000001578 0.000000245 -0.000000417 0.000002484 0.000000382 -0.000000767 -0.000001392 -0.000001255 0.000001296 0.000001703 -0.000000991 0.000000380 -0.000001962 -0.000002546 -0.000000220 0.000001509 -0.000002846 0.000000554 -0.000000006 -0.000003640 340.2023999999997 AuxInfo=1/0/N:26,24,25,9,17,18,11,22,23,19,20,10,13,14,21,16,12,15,7,8,3,4,5,6,2,1/E:(2,3)(5,6)(8,9)(10,11)(23,24)/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1/rA:44OOO1O1O1O1NNCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;;s7s9;s9;s1s3s11;s2;s13;s2s4s7;s1;s14;s14;s16;s16;s8;s19s21;s20s21;s17;s18;s24s25;s9;s9;s10;s10;s11;s11;s7;s13;s13;s17;s18;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000274166 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H18N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.2023999999997 0 1 AuxInfo=1/0/N:26,24,25,9,17,18,11,22,23,19,20,10,13,14,21,16,12,15,7,8,3,4,5,6,2,1/E:(2,3)(5,6)(8,9)(10,11)(23,24)/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1/rA:44OOO1O1O1O1NNCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;;s7s9;s9;s1s3s11;s2;s13;s2s4s7;s1;s14;s14;s16;s16;s8;s19s21;s20s21;s17;s18;s24s25;s9;s9;s10;s10;s11;s11;s7;s13;s13;s17;s18;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23706.inp" -scrdir="/scratch/" chk=000274166-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000274166 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000229 0.000046 0.089346 0.026113 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.565419e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2085.8901289360 296 696 296 94 94 IExCor= 1009 DFT=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 0 340.2023999999997 AuxInfo=1/0/N:26,24,25,9,17,18,11,22,23,19,20,10,13,14,21,16,12,15,7,8,3,4,5,6,2,1/E:(2,3)(5,6)(8,9)(10,11)(23,24)/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1/rA:44OOO1O1O1O1NNCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;;s7s9;s9;s1s3s11;s2;s13;s2s4s7;s1;s14;s14;s16;s16;s8;s19s21;s20s21;s17;s18;s24s25;s9;s9;s10;s10;s11;s11;s7;s13;s13;s17;s18;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.598157 0.000000 2.362506 6.555818 0.000000 6.379449 2.368484 5.499779 0.000000 6.359167 12.426457 7.666563 12.409619 0.000000 6.417912 12.484297 7.013244 12.060017 2.282108 0.000000 5.274855 2.273906 5.125555 2.345895 11.529292 11.536981 0.000000 5.679368 11.821757 6.679494 11.598027 1.292663 1.292026 10.873650 0.000000 3.776237 4.447058 2.905568 3.355548 10.058615 9.751232 2.525397 9.239356 0.000000 4.948801 3.674923 4.438747 2.882865 11.307351 11.165627 1.473103 10.573100 1.546389 0.000000 2.385978 4.783719 2.477286 4.335759 8.744048 8.669530 3.057073 8.025367 1.539293 2.563441 0.000000 1.428451 5.945210 1.243324 5.300096 7.522267 7.245699 4.456869 6.694792 2.546143 3.920402 1.514958 0.000000 7.586794 1.503726 7.369097 2.793735 13.130828 13.083836 3.653478 12.495907 5.540337 4.934673 5.940136 6.912895 0.000000 7.206166 2.495711 7.047218 3.444994 12.279636 12.193268 4.379310 11.647318 5.799384 5.577029 5.963753 6.655368 1.513648 0.000000 5.976513 1.408916 5.568056 1.260089 12.070558 11.952065 1.377004 11.364573 3.239227 2.483458 3.908245 5.087901 2.460067 3.258952 0.000000 1.418014 7.841647 2.951209 7.583058 5.007299 5.006967 6.651725 4.268631 5.053253 6.320002 3.762457 2.529516 8.716262 8.161946 7.262139 0.000000 6.889732 3.341722 6.375095 3.324570 11.814447 11.485995 4.707688 11.070745 5.526649 5.623034 5.781074 6.216395 2.545355 1.419570 3.564440 7.727279 0.000000 7.564474 3.354846 7.774896 4.767313 12.150567 12.256275 5.283780 11.639477 6.759222 6.571102 6.645145 7.266485 2.545605 1.418255 4.366313 8.415268 2.447128 0.000000 2.525225 8.602333 2.893256 8.023447 4.815842 4.186797 7.441237 3.787715 5.564648 6.992327 4.543339 3.075465 9.345686 8.701139 7.913066 1.418959 8.049368 9.041771 0.000000 2.363824 8.519293 4.335684 8.589550 4.175208 4.801172 7.437450 3.774039 6.137078 7.244110 4.703675 3.732048 9.424167 8.837734 8.114034 1.417375 8.554059 8.891044 2.471854 0.000000 4.200152 10.416057 5.295858 10.183056 2.377796 2.378907 9.405126 1.480003 7.778092 9.096962 6.546577 5.232068 11.145778 10.373121 9.926557 2.788629 9.831265 10.437230 2.438756 2.422866 0.000000 3.773711 9.884547 4.260746 9.365710 3.651135 2.778323 8.813319 2.494070 6.973273 8.396762 5.926063 4.477146 10.568290 9.817674 9.259203 2.431760 9.135255 10.047924 1.408741 2.829654 1.410970 0.000000 3.673166 9.811649 5.347571 9.853431 2.772804 3.652544 8.809270 2.493804 7.437414 8.606375 6.050766 4.953384 10.636893 9.938741 9.430421 2.442061 9.582644 9.913085 2.854365 1.403165 1.413951 2.467976 0.000000 6.949488 4.583626 6.512444 4.581688 11.199835 10.815565 5.807279 10.463902 6.276615 6.635841 6.307218 6.440250 3.843661 2.456451 4.806869 7.553455 1.412470 2.823485 7.747061 8.321061 9.337928 8.674374 9.191082 0.000000 7.620450 4.595132 7.889634 5.717462 11.554745 11.631396 6.285078 11.064902 7.386829 7.457900 7.109300 7.460569 3.845981 2.458861 5.430145 8.257346 2.828667 1.412798 8.775167 8.668318 9.975059 9.632123 9.536193 2.448248 0.000000 7.322012 5.100696 7.295616 5.642603 11.062900 10.892021 6.513936 10.460123 7.171822 7.488164 6.954659 7.071203 4.354145 2.840502 5.615095 7.829338 2.451048 2.447985 8.131584 8.380424 9.413504 8.938688 9.166916 1.415052 1.414597 0.000000 4.105898 4.255172 2.827272 2.791769 10.195437 9.721183 2.792135 9.304925 1.104011 2.172429 2.180631 2.787576 5.096654 5.210425 3.012748 5.255225 4.725885 6.265209 5.575441 6.435366 7.875161 6.962512 7.667609 5.436030 6.818751 6.454008 0.000000 4.089043 5.468603 2.877661 4.147488 10.180457 9.745363 3.455323 9.308355 1.106283 2.169748 2.181674 2.801686 6.541395 6.833232 4.192409 5.248944 6.470473 7.835521 5.608736 6.399443 7.876212 6.992110 7.639990 7.184425 8.436408 8.142370 1.772404 0.000000 5.868752 3.981631 5.000127 2.683660 12.200267 11.916321 2.103379 11.403249 2.167977 1.104800 3.503318 4.708632 5.066845 5.849561 2.673183 7.193786 5.818505 6.990727 7.729820 8.204842 9.938290 9.138097 9.541436 6.924771 7.936900 7.909563 2.480136 2.462797 0.000000 5.095441 4.343766 4.900640 3.912896 11.393764 11.395150 2.092639 10.732163 2.194697 1.105991 2.829410 4.242056 5.724221 6.436591 3.345873 6.485075 6.607577 7.321509 7.277244 7.284600 9.257341 8.658933 8.664060 7.605786 8.235141 8.364784 3.095668 2.523173 1.787609 0.000000 2.560259 5.323840 3.184221 5.108654 8.760225 8.879914 3.420462 8.142991 2.203946 2.832128 1.108189 2.133265 6.619441 6.766499 4.526751 3.930953 6.734211 7.366774 4.887383 4.656338 6.674300 6.208602 6.029591 7.298825 7.887752 7.857300 3.112711 2.561190 3.829483 2.648107 0.000000 2.612059 4.051007 3.152006 4.067694 8.804174 8.879096 2.725172 8.165402 2.188870 2.810785 1.107899 2.132104 5.183468 5.116800 3.443173 3.965077 5.078264 5.666347 4.873229 4.731682 6.699310 6.200204 6.090919 5.590166 6.131082 6.097169 2.548782 3.103646 3.817601 3.175580 1.767742 0.000000 5.350102 2.357177 5.630254 3.223564 11.475499 11.684095 1.019821 10.923862 3.203343 2.182568 3.328158 4.778250 3.856317 4.588515 2.058970 6.735862 5.149116 5.259120 7.682580 7.343366 9.463541 9.016174 8.728534 6.196593 6.289881 6.705395 3.625445 4.124988 2.943407 2.360592 3.455813 2.818923 0.000000 8.044752 2.118510 7.510208 2.406545 13.720472 13.515616 3.876558 13.005682 5.587617 4.957826 6.249134 7.202885 1.103527 2.178364 2.541954 9.183829 2.715756 3.415019 9.700352 10.014577 11.645856 10.954141 11.231927 4.102768 4.597634 4.872670 5.041829 6.487719 4.850991 5.827674 6.980036 5.646362 4.301485 0.000000 8.386098 2.051882 8.348908 3.753864 13.850111 13.928994 4.300234 13.284767 6.427792 5.668948 6.759360 7.806500 1.101329 2.179989 3.268910 9.529450 3.437734 2.693312 10.243491 10.134459 11.943899 11.448755 11.350481 4.613037 4.090299 4.875336 6.085899 7.435653 5.812094 6.333810 7.334857 5.948846 4.297671 1.812354 0.000000 6.894554 3.394492 6.040297 2.627883 12.088170 11.613033 4.429108 11.261528 5.041786 5.146110 5.563940 6.019965 2.739788 2.174519 3.226774 7.785488 1.095803 3.436561 8.017207 8.750704 9.987604 9.168557 9.815521 2.184358 3.924400 3.447465 4.145792 5.889617 5.170892 6.199314 6.553827 5.039252 5.060692 2.510879 3.762223 0.000000 8.062524 3.430068 8.471635 5.263169 12.672438 12.940550 5.474084 12.243356 7.241402 6.866680 7.082956 7.843087 2.748793 2.179091 4.668553 8.971150 3.440989 1.097182 9.721989 9.337174 11.032027 10.736540 10.389982 3.920666 2.178445 3.441858 6.879522 8.336788 7.316334 7.500733 7.679035 6.062171 5.271606 3.734929 2.470087 4.340979 0.000000 2.811703 8.346070 2.215093 7.487762 5.784292 4.847599 7.144614 4.668813 5.086115 6.591552 4.330544 2.818113 9.036463 8.431924 7.532430 2.185752 7.661006 8.924384 1.089561 3.458697 3.431706 2.177015 3.943889 7.411171 8.712410 7.970761 4.971950 5.038526 7.208846 6.976556 4.829276 4.780823 7.524554 9.274889 9.997594 7.500074 9.672893 0.000000 2.520748 8.161175 4.798592 8.488742 4.855481 5.783226 7.102239 4.670984 6.103578 7.019209 4.587306 3.946054 9.147071 8.649214 7.865547 2.167026 8.542099 8.626815 3.449196 1.093333 3.427433 3.922510 2.181131 8.411782 8.498935 8.390685 6.518118 6.457517 8.046354 6.955421 4.373990 4.487586 6.867017 9.813242 9.768513 8.797495 8.953522 4.344435 0.000000 4.693571 10.591494 4.740100 9.896320 3.973525 2.432655 9.542681 2.690513 7.587041 9.068212 6.688573 5.191021 11.194946 10.400968 9.910004 3.433747 9.599753 10.681280 2.182217 3.922372 2.167249 1.093102 3.447526 9.068028 10.207368 9.393289 7.478339 7.528107 9.725835 9.390901 7.045563 7.016249 9.827431 11.509592 12.117986 9.577925 11.436342 2.526885 5.015413 0.000000 4.549037 10.468993 6.385745 10.692852 2.429783 3.976257 9.533178 2.693347 8.322381 9.404026 6.879107 5.899533 11.305789 10.598522 10.186708 3.444875 10.335010 10.455458 3.946628 2.185539 2.172375 3.448476 1.092631 9.919658 10.046037 9.770115 8.601955 8.559935 10.380780 9.396233 6.764283 6.843368 9.357389 11.967778 11.951867 10.642008 10.857420 5.036187 2.545928 4.333250 0.000000 7.012071 5.393452 6.303798 4.960669 11.009021 10.413734 6.346748 10.187206 6.423926 6.976577 6.511902 6.435074 4.719992 3.447543 5.382352 7.487266 2.176165 3.919196 7.478369 8.353839 9.117116 8.343720 9.137018 1.095715 3.441466 2.179948 5.485671 7.220443 7.203866 7.987856 7.563976 5.936168 6.846366 4.808221 5.568377 2.515407 5.016375 7.047723 8.584302 8.614944 9.926313 0.000000 8.157558 5.410326 8.658790 6.736250 11.643757 11.874502 7.109127 11.260175 8.258928 8.321496 7.843682 8.161522 4.722598 3.450110 6.347969 8.708819 3.924419 2.178368 9.279799 8.960289 10.247124 10.038995 9.746294 3.442022 1.095761 2.180278 7.758125 9.320443 8.865962 9.028309 8.550163 6.819434 6.995675 5.545820 4.787267 5.020152 2.507938 9.324698 8.736639 10.641741 10.150981 4.347991 0.000000 7.655939 6.162293 7.677537 6.622978 10.761177 10.555218 7.465566 10.181160 7.914644 8.369107 7.592772 7.520014 5.450048 3.936403 6.627243 7.975098 3.443966 3.441439 8.171771 8.459016 9.254839 8.825954 9.094417 2.181696 2.180687 1.095904 7.182173 8.843243 8.822037 9.236976 8.499478 6.764513 7.649916 5.948325 5.951302 4.354113 4.347470 8.060046 8.547890 9.213863 9.659961 2.512406 2.512134 0.000000 C18H18N2O6 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 0 340.2023999999997 AuxInfo=1/0/N:26,24,25,9,17,18,11,22,23,19,20,10,13,14,21,16,12,15,7,8,3,4,5,6,2,1/E:(2,3)(5,6)(8,9)(10,11)(23,24)/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1/rA:44OOO1O1O1O1NNCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;;s7s9;s9;s1s3s11;s2;s13;s2s4s7;s1;s14;s14;s16;s16;s8;s19s21;s20s21;s17;s18;s24s25;s9;s9;s10;s10;s11;s11;s7;s13;s13;s17;s18;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2826754 0.0705595 0.0610107 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= 18528 NPrTT= 95866 LenC2= 13895 LenP2D= 42152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 5.62D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 269 269 270 270 270 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1255.33071328226 -1255.38477402537 -0.054060743108 -1252.47531065286 2.909463372512 -1255.61707035553 -3.141759702671 -1255.80940452258 -0.192334167050 -1255.63914812350 0.170256399086 -1255.90595738967 -0.266809266178 -1255.92955986428 -0.023602474603 -1255.93858681770 -0.009026953428 -1255.94572812568 -0.007141307980 -1255.94604970725 -0.000321581563 -1255.94608711619 -0.000037408944 -1255.94608776190 -0.000000645705 -1255.94602476850 0.000062993393 -1255.94597906220 0.000045706299 -1255.94603478485 -0.000055722644 -1255.94603488655 -0.000000101699 -1255.94603246395 0.000002422599 -1255.94603634750 -0.000003883554 -1255.94603650087 -0.000000153367 -1255.94603650411 -0.000000003239 -1255.94603650451 -0.000000000402 -1255.94603650463 -0.000000000120 -1255.94603650 23 1.250118617737e+03 -7.105909366034e+03 2.513954582856e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285526 IEndB= 285526 NGot= 939524096 MDV= 939343123 LenX= 939343123 LenY= 939255066 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= 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= 939523356 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= 610000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.90D-14 1.00D-09 XBig12= 5.48D+02 1.73D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 7.23D+02 7.63D+00. 132 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 1.74D+00 1.05D-01. 132 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 1.49D-03 3.99D-03. 103 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 2.35D-07 5.45D-05. 18 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 2.05D-11 6.61D-07. 2 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 6.60D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 651 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.751 60.003 210.847 11.642 -8.738 213.500 448.427 133.688 346.379 27.368 -30.939 545.273 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5093.700S 2018-03-12T16:12:44.000+01:00 -18.84450 -18.80210 -18.80110 -18.80104 -18.79588 -18.75075 -14.21242 -14.03960 -10.06371 -10.04891 -10.00977 -9.98076 -9.95980 -9.95412 -9.94817 -9.94721 -9.94398 -9.94040 -9.93681 -9.92089 -9.91496 -9.91373 -9.91358 -9.91307 -9.91138 -9.90871 -1.11014 -1.04262 -1.00781 -0.97570 -0.95470 -0.92790 -0.86251 -0.82617 -0.78336 -0.76012 -0.74089 -0.71892 -0.70965 -0.68644 -0.67987 -0.65507 -0.63041 -0.60197 -0.58885 -0.56581 -0.55272 -0.54267 -0.53552 -0.53088 -0.49739 -0.49592 -0.47881 -0.47001 -0.46651 -0.46542 -0.46007 -0.44442 -0.43924 -0.42851 -0.42462 -0.42231 -0.41746 -0.41389 -0.41068 -0.40304 -0.40174 -0.39117 -0.38635 -0.37935 -0.37740 -0.36502 -0.35960 -0.35582 -0.34568 -0.33337 -0.33193 -0.32939 -0.32332 -0.31942 -0.31533 -0.31290 -0.29919 -0.27183 -0.26315 -0.26023 -0.25592 -0.25292 -0.24824 -0.23936 -0.23697 -0.23209 -0.23007 -0.22756 -0.14027 -0.08228 -0.07337 -0.05354 -0.04361 -0.04190 -0.01334 0.03440 0.04305 0.05631 0.05734 0.07324 0.07974 0.08409 0.09205 0.09556 0.10139 0.10215 0.11443 0.12356 0.12627 0.12827 0.13218 0.13374 0.13675 0.13914 0.14217 0.15015 0.15101 0.15506 0.15741 0.15985 0.16481 0.17734 0.18016 0.18182 0.18620 0.20276 0.20574 0.20768 0.21709 0.21962 0.22477 0.23143 0.23345 0.24635 0.25531 0.25716 0.26127 0.27217 0.27631 0.27800 0.28143 0.29207 0.29448 0.30241 0.30506 0.30851 0.31317 0.31814 0.32151 0.32378 0.32938 0.33334 0.33785 0.34113 0.34599 0.34818 0.35049 0.35828 0.36153 0.36707 0.37024 0.37414 0.37511 0.38278 0.38721 0.39042 0.39465 0.40067 0.40265 0.40443 0.41912 0.42643 0.42715 0.44237 0.44442 0.44747 0.45829 0.46164 0.46810 0.47047 0.48302 0.48975 0.50005 0.50609 0.52519 0.53088 0.53310 0.53790 0.56897 0.58566 0.58794 0.59505 0.59945 0.60689 0.61295 0.62080 0.62963 0.63400 0.64291 0.66088 0.66597 0.67074 0.68692 0.69193 0.69334 0.71680 0.72095 0.73503 0.74672 0.77418 0.78354 0.78874 0.80259 0.80543 0.81243 0.82296 0.83691 0.85522 0.86605 0.87264 0.87998 0.88677 0.89665 0.90399 0.90841 0.92752 0.93310 0.95108 0.95581 0.96950 0.97996 0.99079 1.01067 1.02037 1.02678 1.03898 1.06699 1.08078 1.09949 1.10520 1.11608 1.12597 1.15349 1.17323 1.17557 1.18441 1.22477 1.24405 1.25177 1.26717 1.31586 1.32520 1.35203 1.37217 1.41401 1.42825 1.45230 1.48414 1.53806 1.64027 1.69192 1.71910 1.73581 1.74166 22.23463 22.29270 22.35805 22.37448 22.49335 22.51515 22.52201 22.53923 22.54772 22.58557 22.59009 22.60400 22.64718 22.64857 22.66695 22.67574 22.73532 22.76961 31.34231 31.46838 41.44567 41.48228 41.51227 41.51789 41.54330 41.55316 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 O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.284385 -0.294412 -0.201021 -0.296860 -0.211289 -0.208310 -0.375733 0.023364 -0.361518 -0.414624 -0.503484 0.222229 -0.477370 0.464523 0.317930 0.369498 -0.369356 -0.385780 -0.279151 -0.369520 0.380490 -0.346403 -0.329555 -0.228822 -0.226435 -0.232986 0.263738 0.223593 0.259921 0.211973 0.243153 0.270537 0.325118 0.245161 0.221417 0.272418 0.232905 0.312094 0.268407 0.288928 0.290879 0.230027 0.227778 0.230933 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 26 O O O O O O N N C C C C C C C C C C C C C C C C C C -0.284385 -0.294412 -0.201021 -0.296860 -0.211289 -0.208310 -0.050615 0.023364 0.125813 0.057269 0.010207 0.222229 -0.010792 0.464523 0.317930 0.369498 -0.096937 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