Gaussian 09 GINC-KIMIK2073 CBGUSER 000114532 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.16319999999996 0 1 AuxInfo=1/0/N:13,14,9,10,7,8,15,16,11,12,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:7.3,8.3,9.3,10.3,13.3,14.3/rA:40NNCCC3C3CCCCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2s5;s3;s4;s3;s4;s5;s6;s7;s8;s11;s12s15;s3;s4;s7;s7;s8;s8;s1;s2;s9;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8626.inp" -scrdir="/scratch/" chk=000114532.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000114532 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 3 5 23 4 6 24 7 9 17 8 10 18 6 11 12 13 19 20 14 21 22 25 26 27 28 29 30 15 31 16 32 33 34 35 36 37 38 16 39 40 1.4481 1.3833 1.0124 1.4288 1.4129 1.0125 1.5335 1.5253 1.0967 1.5333 1.5252 1.0968 1.4106 1.4096 1.3949 1.5234 1.0968 1.0973 1.5235 1.0969 1.0974 1.0955 1.0965 1.0934 1.0955 1.0966 1.0932 1.395 1.0853 1.3949 1.0841 1.0943 1.0948 1.0947 1.0944 1.0949 1.0947 1.3947 1.0861 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 4 4 6 1 1 1 7 7 9 2 2 2 8 8 10 1 1 6 2 2 5 3 3 3 13 13 19 4 4 4 14 14 21 3 3 3 25 25 26 4 4 4 28 28 29 5 5 15 6 6 16 7 7 7 33 33 34 8 8 8 36 36 37 11 11 16 12 12 15 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 5 23 23 6 24 24 7 9 17 9 17 17 8 10 18 10 18 18 6 11 11 5 12 12 13 19 20 19 20 20 14 21 22 21 22 22 25 26 27 26 27 27 28 29 30 29 30 30 15 31 31 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 39 15 40 40 123.5593 117.4586 118.1962 122.8109 118.524 117.6866 110.2453 108.6307 111.1249 110.9479 106.1735 109.7183 110.2508 108.6301 111.6215 110.9414 105.7345 109.6601 121.9481 120.1453 117.9065 119.8993 119.0729 121.0277 112.6777 109.4616 110.2528 108.7958 108.5852 106.8893 112.6794 109.4711 110.2832 108.7852 108.5843 106.8567 110.4496 111.0104 113.1335 107.6292 107.3217 107.0497 110.4016 110.992 113.3889 107.5467 107.2661 106.9821 121.0556 122.6973 116.2448 120.0067 123.7505 116.2399 111.7168 109.991 110.9889 107.6284 108.41 107.9691 111.7094 109.9936 110.9947 107.6241 108.4148 107.9674 120.0012 120.0563 119.9425 120.0023 120.0562 119.9415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 23 23 23 3 3 23 23 6 6 6 24 24 24 4 4 24 24 1 1 1 9 9 9 17 17 17 1 1 1 7 7 7 17 17 17 2 2 2 10 10 10 18 18 18 2 2 2 8 8 8 18 18 18 1 1 11 11 1 1 6 6 2 2 5 5 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 31 31 6 6 32 32 11 11 39 39 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 3 3 3 3 3 3 5 5 5 5 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 7 9 17 7 9 17 6 11 6 11 8 10 18 8 10 18 5 12 5 12 13 19 20 13 19 20 13 19 20 25 26 27 25 26 27 25 26 27 14 21 22 14 21 22 14 21 22 28 29 30 28 29 30 28 29 30 2 12 2 12 15 31 15 31 16 32 16 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 39 16 39 15 40 15 40 12 40 12 40 160.0714 -78.1608 42.6339 -30.2836 91.4842 -147.7211 -179.9996 -0.0122 10.4268 -169.5858 160.0676 -78.1696 42.8638 -31.5217 90.2411 -148.7255 -179.9955 -0.0933 11.5024 -168.5953 -59.5957 179.2056 61.8949 -179.98 58.8214 -58.4893 60.864 -60.3347 -177.6454 -179.3437 -60.0386 60.3347 -58.0059 61.2992 -178.3275 58.9977 178.3028 -61.3239 -59.6018 179.2053 61.9106 -179.9846 58.8225 -58.4722 61.1942 -59.9987 -177.2933 -179.4356 -60.2765 60.1742 -58.0955 61.0636 -178.4857 58.3315 177.4906 -62.0587 -0.1209 179.9788 179.8914 -0.0089 -179.9895 -0.5744 -0.0016 179.4135 -179.8795 -0.5307 0.0216 179.3704 64.2168 -176.3259 -56.9078 -174.2061 -54.7487 64.6694 -58.2161 61.2412 -179.3407 64.22 -176.3312 -56.9097 -174.1972 -54.7483 64.6732 -58.252 61.1969 -179.3816 -0.0007 179.9088 -179.4519 0.4576 -0.0237 179.8825 -179.42 0.4861 0.0133 -179.8929 -179.8963 0.1975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 51768 LenC2= 9634 LenP2D= 30925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.16D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00312 0.00325 0.00344 0.00386 0.00433 0.00456 0.00762 0.00994 0.01209 0.01676 0.01868 0.01955 0.02017 0.02037 0.02083 0.02101 0.02146 0.02159 0.02184 0.02203 0.03406 0.03442 0.03512 0.04035 0.04316 0.04738 0.04788 0.04819 0.04821 0.05521 0.05534 0.05542 0.05546 0.05593 0.05634 0.05642 0.05657 0.06118 0.06265 0.08528 0.08549 0.12303 0.12358 0.14044 0.14361 0.15045 0.15875 0.15892 0.15990 0.15996 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16020 0.16075 0.16254 0.16931 0.17607 0.18296 0.18869 0.21836 0.21919 0.22003 0.22581 0.22606 0.23311 0.24180 0.25071 0.29138 0.29319 0.29707 0.29978 0.30042 0.30566 0.32789 0.33724 0.33974 0.34012 0.34036 0.34056 0.34062 0.34084 0.34114 0.34177 0.34212 0.34257 0.34259 0.34275 0.34312 0.34324 0.34402 0.34452 0.34625 0.35255 0.35290 0.35383 0.35722 0.38170 0.39819 0.41387 0.42575 0.43779 0.45331 0.45598 0.45911 0.46455 0.47108 0.47891 0.51373 RFO step: Lambda=-4.60639754D-08. 1 2 0.00083398 0.00000039 0.00000032 0.00000027 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 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 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 2.79355 2.67732 1.94272 2.79351 2.67748 1.94279 2.92883 2.93488 2.09342 2.92870 2.93494 2.09345 2.72668 2.67571 2.67572 2.91469 2.09303 2.09980 2.91472 2.09303 2.09980 2.09021 2.09203 2.08609 2.09020 2.09203 2.08608 2.67584 2.06837 2.67582 2.06836 2.08760 2.08907 2.09032 2.08759 2.08908 2.09033 2.66401 2.07017 2.07017 2.14782 1.98610 1.98496 2.14750 1.98591 1.98467 1.90755 1.96564 1.86656 1.93609 1.88223 1.90267 1.90754 1.96557 1.86660 1.93622 1.88212 1.90269 2.04040 2.16307 2.07939 2.04036 2.16297 2.07953 1.98486 1.88884 1.89594 1.91760 1.91984 1.85175 1.98476 1.88877 1.89600 1.91761 1.91988 1.85181 1.93654 1.92677 1.94303 1.88244 1.88989 1.88313 1.93664 1.92678 1.94289 1.88248 1.88989 1.88310 2.10939 2.09312 2.08041 2.10937 2.09312 2.08043 1.93153 1.94315 1.93596 1.89252 1.87650 1.88192 1.93160 1.94316 1.93591 1.89253 1.87649 1.88189 2.09329 2.08726 2.10250 2.09319 2.08736 2.10251 2.80637 -1.31654 0.77321 -0.95881 1.20147 -2.99197 3.13166 -0.03742 0.61328 -2.55579 2.80725 -1.31556 0.77420 -0.95937 1.20101 -2.99242 3.12937 -0.03957 0.61241 -2.55653 -1.14405 3.00318 1.00001 2.96153 0.82558 -1.17759 0.87913 -1.25682 3.02319 3.01335 -1.18386 0.90720 -1.12546 0.96052 3.05157 0.94463 3.03061 -1.16153 -1.14483 3.00250 0.99925 2.96077 0.82492 -1.17833 0.87834 -1.25751 3.02243 3.01291 -1.18417 0.90677 -1.12588 0.96023 3.05116 0.94416 3.03027 -1.16198 0.01733 -3.09828 -3.09816 0.06942 3.12742 0.01085 -0.04222 3.12439 3.12750 0.01094 -0.04202 3.12461 0.97111 3.07727 -1.11016 3.09112 -1.08589 1.00985 -1.15979 0.94638 3.04213 0.97137 3.07760 -1.10990 3.09124 -1.08572 1.00996 -1.15956 0.94667 3.04235 -0.01361 -3.13759 3.10314 -0.02084 -0.01383 -3.13785 3.10292 -0.02111 0.04205 -3.11727 -3.11731 0.00655 0.00003 0.00001 0.00003 0.00005 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 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 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00004 0.00005 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 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 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 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0.00004 -0.00004 -0.00004 -0.00001 0.00003 0.00000 0.00007 0.00006 -0.00003 -0.00003 0.00003 -0.00002 -0.00001 0.00001 0.00003 0.00002 -0.00004 0.00000 -0.00002 0.00001 0.00003 0.00001 -0.00004 0.00001 -0.00003 -0.00003 0.00004 -0.00001 -0.00001 0.00001 -0.00001 0.00017 0.00013 0.00021 -0.00031 -0.00036 -0.00027 -0.00074 -0.00083 -0.00024 -0.00033 0.00070 0.00076 0.00067 0.00015 0.00021 0.00012 -0.00027 -0.00024 0.00026 0.00029 -0.00014 -0.00018 -0.00018 -0.00009 -0.00013 -0.00013 -0.00014 -0.00018 -0.00018 0.00009 0.00006 0.00010 -0.00005 -0.00009 -0.00005 -0.00002 -0.00005 -0.00001 -0.00032 -0.00036 -0.00034 -0.00027 -0.00031 -0.00029 -0.00028 -0.00032 -0.00030 0.00002 -0.00001 0.00005 -0.00002 -0.00004 0.00002 0.00005 0.00003 0.00008 0.00000 -0.00003 0.00009 0.00005 0.00012 0.00004 0.00003 -0.00005 -0.00011 0.00005 -0.00007 0.00008 0.00000 -0.00002 -0.00002 0.00006 0.00004 0.00004 0.00005 0.00003 0.00003 0.00000 -0.00002 -0.00003 0.00011 0.00009 0.00008 0.00003 0.00001 0.00000 -0.00010 -0.00016 -0.00002 -0.00008 0.00000 0.00006 -0.00015 -0.00009 0.00008 0.00003 0.00015 0.00009 0.00013 0.00001 0.00006 0.00015 -0.00011 0.00004 -0.00001 -0.00002 0.00000 0.00005 -0.00005 -0.00003 0.00000 0.00001 0.00002 -0.00004 0.00000 0.00001 -0.00004 0.00001 0.00001 -0.00003 0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00007 -0.00022 -0.00012 -0.00002 -0.00019 -0.00014 -0.00015 0.00004 0.00006 0.00001 -0.00001 0.00006 -0.00004 -0.00006 0.00005 0.00008 0.00002 -0.00005 -0.00012 0.00013 -0.00001 -0.00006 0.00008 -0.00002 -0.00001 0.00004 -0.00004 0.00002 0.00004 -0.00004 0.00003 0.00007 -0.00006 -0.00002 0.00003 -0.00006 -0.00008 -0.00006 0.00008 0.00004 0.00004 -0.00002 -0.00011 -0.00007 0.00005 0.00007 0.00005 0.00002 0.00001 -0.00004 0.00003 0.00001 -0.00007 0.00005 0.00000 0.00002 -0.00002 0.00002 -0.00003 0.00001 0.00000 0.00003 -0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00046 0.00039 0.00052 -0.00006 -0.00014 -0.00001 -0.00095 -0.00131 -0.00039 -0.00075 0.00106 0.00109 0.00103 0.00043 0.00046 0.00040 -0.00049 -0.00063 0.00016 0.00002 -0.00018 -0.00022 -0.00017 -0.00012 -0.00016 -0.00011 -0.00019 -0.00023 -0.00018 0.00045 0.00041 0.00040 0.00029 0.00025 0.00024 0.00032 0.00028 0.00027 -0.00034 -0.00038 -0.00032 -0.00029 -0.00033 -0.00027 -0.00029 -0.00033 -0.00027 0.00032 0.00029 0.00030 0.00028 0.00025 0.00026 0.00033 0.00030 0.00031 -0.00020 -0.00007 0.00014 0.00027 0.00025 0.00003 -0.00012 -0.00034 -0.00008 -0.00001 -0.00022 -0.00015 -0.00004 0.00000 0.00001 0.00001 0.00005 0.00006 -0.00001 0.00003 0.00004 -0.00005 -0.00002 0.00000 0.00004 0.00008 0.00009 -0.00002 0.00001 0.00003 -0.00008 -0.00023 0.00013 -0.00001 0.00002 0.00000 -0.00005 -0.00006 0.00014 0.00015 0.00028 0.00029 2.79367 2.67734 1.94278 2.79366 2.67737 1.94283 2.92881 2.93486 2.09342 2.92875 2.93489 2.09342 2.72669 2.67572 2.67574 2.91465 2.09303 2.09981 2.91468 2.09304 2.09980 2.09018 2.09204 2.08607 2.09018 2.09204 2.08608 2.67582 2.06836 2.67579 2.06837 2.08760 2.08905 2.09033 2.08759 2.08905 2.09034 2.66400 2.07018 2.07017 2.14788 1.98588 1.98483 2.14748 1.98572 1.98453 1.90740 1.96568 1.86662 1.93610 1.88222 1.90273 1.90750 1.96551 1.86665 1.93630 1.88214 1.90264 2.04028 2.16320 2.07938 2.04030 2.16305 2.07951 1.98485 1.88887 1.89590 1.91761 1.91989 1.85170 1.98479 1.88884 1.89594 1.91758 1.91991 1.85176 1.93646 1.92671 1.94312 1.88248 1.88993 1.88310 1.93654 1.92671 1.94294 1.88255 1.88994 1.88312 2.10940 2.09308 2.08044 2.10938 2.09305 2.08048 1.93153 1.94317 1.93594 1.89254 1.87646 1.88193 1.93160 1.94318 1.93590 1.89254 1.87646 1.88190 2.09327 2.08727 2.10251 2.09319 2.08734 2.10252 2.80683 -1.31615 0.77373 -0.95887 1.20133 -2.99197 3.13071 -0.03873 0.61289 -2.55654 2.80831 -1.31447 0.77522 -0.95894 1.20147 -2.99202 3.12888 -0.04020 0.61256 -2.55652 -1.14423 3.00296 0.99984 2.96141 0.82541 -1.17770 0.87894 -1.25705 3.02301 3.01380 -1.18344 0.90760 -1.12517 0.96077 3.05181 0.94495 3.03089 -1.16126 -1.14517 3.00212 0.99893 2.96048 0.82459 -1.17860 0.87805 -1.25784 3.02216 3.01322 -1.18388 0.90706 -1.12560 0.96048 3.05143 0.94449 3.03057 -1.16167 0.01713 -3.09835 -3.09802 0.06968 3.12768 0.01088 -0.04234 3.12405 3.12742 0.01093 -0.04224 3.12446 0.97107 3.07727 -1.11015 3.09113 -1.08585 1.00991 -1.15979 0.94641 3.04217 0.97132 3.07758 -1.10991 3.09129 -1.08564 1.01005 -1.15958 0.94668 3.04238 -0.01370 -3.13782 3.10327 -0.02085 -0.01381 -3.13784 3.10286 -0.02117 0.04218 -3.11712 -3.11703 0.00685 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000010 0.003783 0.000834 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.106864e-08 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 3 5 23 4 6 24 7 9 17 8 10 18 6 11 12 13 19 20 14 21 22 25 26 27 28 29 30 15 31 16 32 33 34 35 36 37 38 16 39 40 1.4783 1.4168 1.028 1.4783 1.4169 1.0281 1.5499 1.5531 1.1078 1.5498 1.5531 1.1078 1.4429 1.4159 1.4159 1.5424 1.1076 1.1112 1.5424 1.1076 1.1112 1.1061 1.1071 1.1039 1.1061 1.1071 1.1039 1.416 1.0945 1.416 1.0945 1.1047 1.1055 1.1062 1.1047 1.1055 1.1062 1.4097 1.0955 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 5 4 4 6 1 1 1 7 7 9 2 2 2 8 8 10 1 1 6 2 2 5 3 3 3 13 13 19 4 4 4 14 14 21 3 3 3 25 25 26 4 4 4 28 28 29 5 5 15 6 6 16 7 7 7 33 33 34 8 8 8 36 36 37 11 11 16 12 12 15 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 5 23 23 6 24 24 7 9 17 9 17 17 8 10 18 10 18 18 6 11 11 5 12 12 13 19 20 19 20 20 14 21 22 21 22 22 25 26 27 26 27 27 28 29 30 29 30 30 15 31 31 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 39 15 40 40 123.0608 113.795 113.7296 123.0425 113.7844 113.713 109.2945 112.623 106.946 110.9301 107.8436 109.0148 109.2938 112.6187 106.9486 110.9372 107.8375 109.016 116.9063 123.9349 119.1404 116.9042 123.9291 119.1486 113.7241 108.2224 108.6293 109.8703 109.999 106.0973 113.7183 108.2187 108.6328 109.8707 110.0012 106.1011 110.9556 110.3956 111.3276 107.8558 108.2826 107.8953 110.9616 110.3964 111.3196 107.8582 108.283 107.8939 120.859 119.9272 119.1985 120.8578 119.927 119.1999 110.6683 111.3345 110.9224 108.4337 107.5153 107.826 110.6725 111.3348 110.9196 108.4338 107.515 107.8244 119.9365 119.5912 120.4645 119.9307 119.5967 120.4649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 23 23 23 3 3 23 23 6 6 6 24 24 24 4 4 24 24 1 1 1 9 9 9 17 17 17 1 1 1 7 7 7 17 17 17 2 2 2 10 10 10 18 18 18 2 2 2 8 8 8 18 18 18 1 1 11 11 1 1 6 6 2 2 5 5 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 31 31 6 6 32 32 11 11 39 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 3 3 3 3 3 3 5 5 5 5 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 7 9 17 7 9 17 6 11 6 11 8 10 18 8 10 18 5 12 5 12 13 19 20 13 19 20 13 19 20 25 26 27 25 26 27 25 26 27 14 21 22 14 21 22 14 21 22 28 29 30 28 29 30 28 29 30 2 12 2 12 15 31 15 31 16 32 16 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 39 16 39 15 40 15 40 12 40 12 160.793 -75.4323 44.3016 -54.9356 68.8391 -171.427 179.4307 -2.1437 35.1386 -146.4359 160.8435 -75.3761 44.3583 -54.9677 68.8127 -171.4529 179.2996 -2.2673 35.0883 -146.4786 -65.5494 172.0695 57.2962 169.6833 47.3021 -67.4711 50.3707 -72.0105 173.2163 172.6522 -67.83 51.9785 -64.4842 55.0336 174.8421 54.1232 173.641 -66.5506 -65.5941 172.0308 57.2531 169.6397 47.2645 -67.5132 50.3253 -72.0499 173.1724 172.6269 -67.848 51.954 -64.5083 55.0169 174.8188 54.0965 173.6217 -66.5763 0.9931 -177.5183 -177.5113 3.9773 179.1882 0.6217 -2.4193 179.0142 179.1926 0.6267 -2.4073 179.0268 55.6403 176.3149 -63.6077 177.1083 -62.2172 57.8603 -66.4508 54.2238 174.3012 55.6557 176.3334 -63.5929 177.1152 -62.2071 57.8666 -66.4376 54.2401 174.3138 -0.78 -179.7708 177.7968 -1.194 -0.7922 -179.7855 177.784 -1.2094 2.4092 -178.6064 -178.6089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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4.298994 2.981529 5.254903 3.976628 3.671348 2.458283 2.056193 0.000000 3.472968 6.079566 2.205494 7.525874 4.222754 5.566294 2.852344 8.000613 1.106089 8.477878 4.175088 6.551338 4.220624 7.683703 5.444346 6.502960 2.496011 7.838221 2.522946 3.299458 9.104481 7.817153 3.876702 5.814803 0.000000 2.856176 5.040931 2.199082 6.381832 3.754192 4.814488 2.768267 6.641685 1.107052 7.541425 4.197354 5.917608 4.264737 6.116916 5.451625 6.188031 3.102089 6.657441 2.913170 2.609401 7.742519 6.522788 2.784991 4.839997 1.788831 0.000000 2.749070 4.965121 2.208562 6.358795 3.003845 4.246478 3.522680 7.010130 1.103912 7.383880 2.867062 5.052941 4.782062 6.668772 3.998800 4.953363 2.580450 6.481522 3.730417 3.815932 8.082688 7.050737 3.163828 4.980890 1.791128 1.787521 0.000000 6.078327 3.472950 7.523865 2.205598 5.564952 4.221940 7.997410 2.852750 8.478706 1.106087 6.549459 4.174176 7.676409 4.220617 6.501038 5.442919 7.834326 2.495995 9.101321 7.816362 2.523166 3.300471 5.815314 3.876457 9.514170 8.504764 8.363372 0.000000 5.038946 2.856270 6.378395 2.199122 4.812851 3.753574 6.636899 2.768279 7.540181 1.107053 5.915624 4.197202 6.108422 4.264875 6.186478 5.450963 6.652369 3.102129 7.737421 6.520419 2.912569 2.609970 4.839612 2.784689 8.502452 7.622529 7.613446 1.788856 0.000000 4.962483 2.748702 6.355009 2.208487 4.244014 3.002473 7.005342 3.522639 7.382388 1.103908 5.050011 2.866415 6.660832 4.781871 4.950901 3.997454 6.476018 2.580558 8.077655 7.048189 3.730260 3.816152 4.979914 3.162989 8.361017 7.613163 7.205634 1.791126 1.787502 0.000000 2.762261 4.613278 2.693509 5.969030 2.179269 3.461044 4.178586 7.043981 2.950096 6.552640 1.094534 3.917729 4.771886 7.186872 2.171448 3.432041 2.190039 6.119950 4.614075 4.847041 8.018585 7.098996 3.672493 4.690644 3.443629 3.895905 2.403164 7.561320 6.795767 6.049180 0.000000 4.613250 2.762199 5.969260 2.692996 3.461120 2.179268 7.043494 4.177697 6.554733 2.950427 3.917724 1.094531 7.184279 4.770174 3.431990 2.171455 6.119433 2.188775 8.018450 7.099412 4.613228 4.846583 4.691119 3.672618 7.563385 6.798149 6.052492 3.443297 3.896640 2.404240 5.012086 0.000000 2.722866 4.112647 2.821103 5.261120 3.757086 4.381149 2.191380 5.573596 4.303827 5.558927 4.665871 5.662471 1.104710 6.107958 5.877544 6.307930 3.015609 6.156868 3.103919 2.577415 6.499954 4.874406 2.965346 3.190316 4.809615 4.589669 4.988362 6.611752 5.014646 5.630572 4.717686 6.355542 0.000000 4.027537 5.722181 3.547547 6.848565 5.264294 6.042525 2.200394 6.911703 4.750210 7.224597 6.054105 7.364677 1.105489 7.257627 7.368874 7.949132 3.781963 7.753109 2.555904 2.509425 7.833242 6.099526 4.150026 4.779441 4.931534 4.910635 5.682326 8.238575 6.602453 7.382584 5.860848 8.088783 1.792992 0.000000 3.532016 5.561855 2.887209 6.831724 4.484824 5.472445 2.195688 7.284111 4.239719 7.089080 4.930823 6.632708 1.106151 7.735987 6.188349 6.946179 2.592549 7.637536 2.522181 3.110509 8.234303 6.639912 4.087285 4.760206 4.346256 4.792419 4.990579 8.170497 6.593335 6.976644 4.600274 7.478770 1.783111 1.787279 0.000000 4.116784 2.723409 5.266938 2.821141 4.383892 3.758143 5.579145 2.191444 5.566961 4.304057 5.665087 4.665609 6.110154 1.104707 6.309342 5.877770 6.161751 3.015029 6.506744 4.880883 3.103972 2.577431 3.195167 2.966803 6.619886 5.023594 5.638859 4.809805 4.590248 4.988371 6.358974 4.716127 5.482358 6.570683 7.004639 0.000000 5.725435 4.027808 6.853381 3.547445 6.044596 5.264973 6.916176 2.200412 7.232183 4.750241 7.366711 6.053645 7.258087 1.105491 7.950119 7.368814 7.756799 3.781405 7.839104 6.105391 2.555864 2.509577 4.783510 4.150946 8.246288 6.611349 7.390643 4.931660 4.910860 5.682227 8.091604 5.859188 6.568879 7.518395 8.224910 1.792994 0.000000 5.565408 3.532294 6.837125 2.886913 5.474832 4.485561 7.288883 2.195669 7.098009 4.239247 6.635017 4.930095 7.736454 1.106154 6.947252 6.188114 7.641636 2.591749 8.240632 6.645966 2.522201 3.110525 4.764718 4.088082 8.179656 6.603673 6.986393 4.345662 4.792125 4.990038 7.481920 4.597931 7.002608 8.224934 8.576261 1.783109 1.787264 0.000000 4.672132 5.355930 5.079548 6.328460 3.449669 3.941055 6.563769 7.700373 5.245401 6.671527 2.176493 3.442674 6.976846 7.965378 1.095489 2.180237 4.611537 6.145544 7.089635 7.142778 8.479610 8.031199 5.433174 5.806898 5.780634 6.047075 4.419849 7.481892 7.200031 5.895775 2.490989 4.339803 6.682012 8.081727 6.758008 7.353403 9.013922 7.969679 0.000000 5.355989 4.672192 6.328936 5.079146 3.941200 3.449693 7.700491 6.563276 6.673247 5.244813 3.442729 2.176543 7.964441 6.976165 2.180237 1.095484 6.145644 4.610954 8.479981 8.031738 7.089047 7.142403 5.807174 5.433282 7.483958 7.201682 5.898293 5.779418 6.046874 4.419239 4.339816 2.491094 7.351942 9.012866 7.968546 6.681579 8.081060 6.756977 2.520582 0.000000 0.5461333 0.3470402 0.2531275 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= 205 205 205 205 205 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 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= 10440 NPrTT= 51768 LenC2= 9608 LenP2D= 30736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.08D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 204 204 204 204 204 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -656.040667740563 -656.182931291853 -0.142263551290 -656.446525098907 -0.263593807054 -656.445827272465 0.000697826441 -656.469175512343 -0.023348239878 -656.469714394111 -0.000538881768 -656.469737215136 -0.000022821025 -656.469742036739 -0.000004821603 -656.469768083128 -0.000026046388 -656.469768632176 -0.000000549049 -656.469768565967 0.000000066209 -656.469768756217 -0.000000190250 -656.469768766902 -0.000000010684 -656.469768767106 -0.000000000204 -656.469768767144 -0.000000000038 -656.469768767129 0.000000000015 -656.469768767 16 6.539065222602e+02 -3.797896121218e+03 1.350750580628e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953194. IVT= 150918 IEndB= 150918 NGot= 402653184 MDV= 166264551 LenX= 166264551 LenY= 166220846 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.01625585e-02 -1.27381168e+00 1.67031062e-03 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009871773 -0.008980499 0.013222632 0.030198986 0.009059244 -0.016048824 0.003219454 -0.009226133 -0.009912118 -0.012596298 -0.011462816 0.011044469 0.015798843 0.014024113 -0.002617335 -0.023453068 -0.024138424 0.003228520 -0.001658708 -0.000737235 0.002787502 0.000349360 -0.001390185 -0.002534778 0.012465300 0.001711140 -0.008558106 -0.014632032 0.001205333 0.009396357 0.004958722 0.004431513 0.000981494 -0.003065119 0.015413745 -0.001238370 0.001517259 -0.004639495 0.003841503 -0.001365694 -0.004675310 -0.003751395 0.000449702 0.010114353 0.001321661 -0.001691793 0.012869017 -0.001292011 -0.001574432 0.007258961 0.004963210 0.001567398 0.007517254 -0.005000627 0.005701046 0.001349029 -0.003271252 -0.001976630 -0.004573261 -0.007688173 -0.005777462 0.001147036 0.003206370 0.002072603 -0.004567956 0.007657083 0.001561875 -0.006040433 -0.003381716 -0.002313067 -0.006003236 0.003578070 0.008255317 -0.000032973 -0.002213929 -0.002664255 -0.005217864 -0.002248416 -0.003399353 0.005961056 -0.000094443 -0.008539554 0.000033148 0.002574667 0.002769657 -0.005315122 0.002130519 0.003575108 0.006009391 -0.000212813 0.005628928 -0.005055529 -0.000892248 -0.005533576 -0.006086210 0.000958526 -0.006238769 0.001222951 0.002065923 0.002478495 -0.006120561 0.003748589 0.000939013 0.004689058 0.005160132 0.006201760 0.001329133 -0.001990009 -0.002540904 -0.006165020 -0.003729610 -0.000960770 0.004746409 -0.005175732 0.004029942 0.005128030 -0.000074862 -0.003885510 0.005208347 0.000059541 0.030198986 0.007289591 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -656.488951065715 -656.488961574068 -0.000010508353 -656.488961447024 0.000000127044 -656.488961616802 -0.000000169778 -656.488961629458 -0.000000012657 -656.488961630579 -0.000000001121 -656.488961630605 -0.000000000025 -656.488961630602 0.000000000003 -656.488961631 8 6.528938768033e+02 -3.764349203669e+03 1.334626181272e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953194. IVT= 150918 IEndB= 150918 NGot= 402653184 MDV= 166264551 LenX= 166264551 LenY= 166220846 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.15917 0.83108 0.81565 0.77798 0.94282 0.97665 1.17784 0.13011 0.17072 0.45774 1.15917 0.83108 0.81571 0.77810 0.94320 0.97605 1.17790 0.13079 0.16967 0.45789 1.17438 0.81417 0.73279 0.54746 0.77018 0.90960 0.89981 0.03862 0.08046 0.06318 1.17438 0.81417 0.73279 0.54746 0.77076 0.90915 0.89972 0.03957 0.07964 0.06297 1.17434 0.81400 0.75896 0.33944 0.90263 0.85902 0.82257 -0.09807 -0.04822 0.20913 1.17434 0.81400 0.75896 0.33948 0.90373 0.85791 0.82253 -0.09803 -0.04822 0.20914 1.17432 0.81419 0.72438 0.62884 0.91416 0.86406 0.87243 0.19510 0.12036 0.08118 1.17432 0.81419 0.72438 0.62885 0.91440 0.86387 0.87240 0.19548 0.12007 0.08113 1.17426 0.81429 0.72427 0.69866 0.91085 0.92468 0.87009 0.21840 0.23627 0.14068 1.17426 0.81429 0.72426 0.69867 0.91077 0.92485 0.87000 0.21830 0.23656 0.14058 1.17432 0.81412 0.74712 0.51548 0.92834 0.90158 0.80500 0.15824 0.01468 0.28517 1.17432 0.81412 0.74712 0.51545 0.92809 0.90182 0.80502 0.15832 0.01458 0.28516 1.17425 0.81437 0.72487 0.68179 0.92508 0.91499 0.86298 0.23180 0.21786 0.13589 1.17425 0.81437 0.72488 0.68179 0.92506 0.91507 0.86291 0.23196 0.21784 0.13580 1.17438 0.81416 0.74893 0.53401 0.91376 0.92069 0.77886 0.01120 0.11534 0.26248 1.17438 0.81416 0.74893 0.53401 0.91402 0.92044 0.77885 0.01264 0.11395 0.26248 0.51763 0.28076 0.51764 0.28081 0.51347 0.28547 0.51327 0.30240 0.51347 0.28548 0.51327 0.30239 0.49780 0.23716 0.49779 0.23724 0.51010 0.27870 0.50979 0.28548 0.51030 0.24333 0.51010 0.27869 0.50979 0.28547 0.51029 0.24327 0.51861 0.25274 0.51861 0.25272 0.50891 0.26561 0.51115 0.27710 0.51060 0.27880 0.50891 0.26553 0.51115 0.27710 0.51060 0.27883 0.51707 0.26635 0.51707 0.26633 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 N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.439758 -0.439563 -0.030640 -0.030619 0.266210 0.266162 -0.389030 -0.389098 -0.712452 -0.712537 -0.344043 -0.343998 -0.683870 -0.683920 -0.273820 -0.273868 0.201612 0.201558 0.201060 0.184337 0.201053 0.184341 0.265041 0.264964 0.211201 0.204733 0.246375 0.211214 0.204739 0.246436 0.228652 0.228665 0.225477 0.211747 0.210594 0.225556 0.211746 0.210567 0.216580 0.216596 0.00000 5.79848914e-03 -9.73450196e-01 7.82207310e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0147 -2.4743 0.0020 2.4743 -88.5576 -98.6717 -105.0682 0.0446 -1.4747 -0.0057 8.8749 -1.2392 -7.6357 0.0446 -1.4747 -0.0057 -0.3444 30.0287 -0.0476 -0.0925 11.6326 -0.0181 -0.0535 -1.1333 0.0000 2.1903 -3525.8780 -2100.4805 -727.4783 -3.4623 25.9088 -4.0385 0.3422 23.7544 0.4626 -957.8763 -749.3067 -514.2882 0.1853 2.6304 -1.2503 0 -656.4889616 5.431E-9 1.499E-5 6.5982676,-0.9213213,-5.6769463,0.0331555,-1.0963683,-0.0042723 C01 [X(C14H24N2)] 0.0057985 -0.9734502 0.0007822 @ -0.000014877 0.000012269 0.000049582 0.000065660 0.000053982 -0.000029996 0.000029910 0.000000476 -0.000024395 -0.000058496 -0.000008233 0.000023010 0.000014520 -0.000002043 -0.000031552 -0.000026883 -0.000043125 0.000024806 -0.000004370 0.000003497 0.000015519 0.000002534 -0.000000091 -0.000022484 0.000007941 0.000010615 -0.000004556 0.000003724 0.000019334 -0.000003503 -0.000020633 0.000016588 0.000003428 0.000013274 0.000021636 -0.000003960 0.000003396 -0.000000542 -0.000014748 -0.000006021 -0.000005531 0.000016566 0.000009792 0.000003793 -0.000001233 -0.000006642 -0.000010820 0.000001730 0.000002897 -0.000005196 -0.000001507 0.000001156 -0.000010749 0.000010726 0.000001384 -0.000005518 -0.000003258 -0.000003356 0.000000402 -0.000006942 -0.000003569 -0.000013958 0.000000980 0.000002851 0.000000182 0.000005296 -0.000022433 -0.000022010 -0.000005717 0.000015259 -0.000011995 0.000000927 -0.000004417 0.000000264 0.000003006 -0.000003813 -0.000004133 -0.000000928 0.000000730 -0.000001633 -0.000001910 0.000002231 -0.000000516 -0.000004307 0.000004596 -0.000007673 -0.000002535 0.000000597 0.000004608 -0.000002271 -0.000002544 -0.000002097 0.000002333 -0.000001847 -0.000004590 0.000003848 -0.000000895 -0.000001345 0.000002052 0.000000328 0.000002026 0.000001694 0.000002510 0.000004446 0.000004347 0.000001212 -0.000002709 -0.000001599 0.000000906 0.000000770 -0.000002994 -0.000002982 0.000003031 -0.000004437 -0.000000366 0.000003378 0.000008213 -0.000003263 0.000003211 -0.000003235 196.16319999999996 AuxInfo=1/0/N:13,14,9,10,7,8,15,16,11,12,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:7.3,8.3,9.3,10.3,13.3,14.3/rA:40NNCCC3C3CCCCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2s5;s3;s4;s3;s4;s5;s6;s7;s8;s11;s12s15;s3;s4;s7;s7;s8;s8;s1;s2;s9;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000114532 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H24N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.16319999999996 0 1 AuxInfo=1/0/N:13,14,9,10,7,8,15,16,11,12,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:7.3,8.3,9.3,10.3,13.3,14.3/rA:40NNCCC3C3CCCCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2s5;s3;s4;s3;s4;s5;s6;s7;s8;s11;s12s15;s3;s4;s7;s7;s8;s8;s1;s2;s9;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30367.inp" -scrdir="/scratch/" chk=000114532-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000114532 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000093 0.000019 0.008991 0.002736 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.322533e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1120.3402084077 208 480 208 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.16319999999996 AuxInfo=1/0/N:13,14,9,10,7,8,15,16,11,12,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:7.3,8.3,9.3,10.3,13.3,14.3/rA:40NNCCC3C3CCCCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2s5;s3;s4;s3;s4;s5;s6;s7;s8;s11;s12s15;s3;s4;s7;s7;s8;s8;s1;s2;s9;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.725254 0.000000 1.478283 4.198010 0.000000 4.198020 1.478259 5.664815 0.000000 1.416779 2.437132 2.545131 3.827558 0.000000 2.437090 1.416860 3.827677 2.544961 1.442897 0.000000 2.470123 4.848687 1.549869 6.211521 3.803420 4.867619 0.000000 4.849448 2.470037 6.212540 1.549800 4.868012 3.803435 6.458387 0.000000 2.522625 5.024290 1.553070 6.455578 3.274628 4.548261 2.556141 6.941260 0.000000 5.022712 2.522571 6.453105 1.553103 4.546781 3.273846 6.937627 2.556221 7.462591 0.000000 2.500372 3.733697 3.014686 5.006679 1.415924 2.465057 4.479717 6.180237 3.443236 5.574847 0.000000 3.733712 2.500381 5.006982 3.014286 2.465164 1.415930 6.179985 4.479270 5.576703 3.442726 2.823352 0.000000 3.062568 4.973266 2.589325 6.212611 4.236790 5.111227 1.542387 6.484201 3.944023 6.615110 4.961921 6.398224 0.000000 4.976344 3.062840 6.217081 2.589194 5.113232 4.237454 6.488122 1.542402 6.622387 3.943970 6.400123 4.961423 6.846559 0.000000 3.784163 4.260917 4.429800 5.252742 2.463055 2.845676 5.885308 6.610743 4.744153 5.658388 1.415991 2.446293 6.275779 6.902052 0.000000 4.260982 3.784187 5.253210 4.429373 2.845825 2.463040 6.610864 5.884959 5.660035 4.743182 2.446370 1.415985 6.901160 6.275678 1.409735 0.000000 2.089776 4.690556 1.107792 6.154011 2.712496 4.087902 2.163678 6.886470 2.181821 6.740798 2.751391 5.097687 2.739685 7.054330 4.115623 5.115108 0.000000 4.691294 2.089798 6.155267 1.107804 4.088397 2.712574 6.886716 2.163546 6.744923 2.181873 5.098001 2.750853 7.051022 2.739088 5.115011 4.115225 6.638561 0.000000 3.412892 5.914959 2.168507 7.294727 4.667313 5.843638 1.107583 7.521280 2.673710 8.038554 5.125069 7.106262 2.183343 7.458938 6.537069 7.405390 2.555723 7.933138 0.000000 2.682481 4.676315 2.176476 5.936353 4.095922 4.953820 1.111166 5.939173 2.844684 6.815414 4.994716 6.332007 2.187678 5.801859 6.370717 6.937800 3.076128 6.613521 1.773106 0.000000 5.915374 3.412744 7.295290 2.168398 5.843765 4.667192 7.520608 1.107585 8.042220 2.673476 7.106218 5.124562 7.453771 2.183363 7.405032 6.536580 7.932165 2.555812 8.589769 7.000695 0.000000 4.675975 2.682100 5.935733 2.176461 4.953424 4.095582 5.937465 1.111163 6.816820 2.845193 6.331536 4.994301 5.796613 2.187717 6.937265 6.370287 6.611858 3.076028 6.999366 5.397706 1.773150 0.000000 1.028044 2.405730 2.113888 3.782839 2.058251 2.593891 2.688591 4.157305 2.858120 4.822067 3.313235 3.969281 3.369930 4.108338 4.480893 4.736433 2.981536 4.300801 3.671634 2.458649 5.256697 3.977278 0.000000 2.405028 1.028080 3.781622 2.113771 2.593439 2.058163 4.155366 2.688608 4.822047 2.857718 3.968859 3.313279 4.104320 3.370805 4.736157 4.480884 4.298994 2.981529 5.254902 3.976627 3.671348 2.458284 2.056193 0.000000 3.472968 6.079566 2.205494 7.525874 4.222754 5.566293 2.852344 8.000613 1.106089 8.477878 4.175087 6.551338 4.220624 7.683702 5.444346 6.502959 2.496011 7.838221 2.522946 3.299458 9.104481 7.817153 3.876701 5.814803 0.000000 2.856176 5.040930 2.199083 6.381832 3.754192 4.814487 2.768267 6.641684 1.107052 7.541425 4.197354 5.917608 4.264736 6.116915 5.451625 6.188030 3.102090 6.657441 2.913171 2.609401 7.742518 6.522788 2.784991 4.839996 1.788831 0.000000 2.749070 4.965120 2.208562 6.358794 3.003846 4.246477 3.522680 7.010129 1.103913 7.383880 2.867062 5.052941 4.782062 6.668771 3.998800 4.953363 2.580450 6.481521 3.730417 3.815932 8.082688 7.050737 3.163828 4.980890 1.791127 1.787521 0.000000 6.078327 3.472951 7.523865 2.205598 5.564952 4.221940 7.997410 2.852751 8.478706 1.106087 6.549459 4.174176 7.676410 4.220618 6.501038 5.442919 7.834326 2.495995 9.101321 7.816362 2.523166 3.300472 5.815314 3.876458 9.514170 8.504764 8.363372 0.000000 5.038945 2.856270 6.378396 2.199121 4.812851 3.753574 6.636899 2.768279 7.540181 1.107052 5.915624 4.197202 6.108422 4.264875 6.186478 5.450963 6.652369 3.102129 7.737420 6.520419 2.912568 2.609970 4.839612 2.784689 8.502452 7.622529 7.613446 1.788856 0.000000 4.962483 2.748702 6.355010 2.208487 4.244014 3.002474 7.005342 3.522640 7.382388 1.103909 5.050011 2.866415 6.660832 4.781872 4.950901 3.997454 6.476018 2.580558 8.077655 7.048189 3.730260 3.816153 4.979915 3.162989 8.361016 7.613163 7.205634 1.791127 1.787502 0.000000 2.762261 4.613277 2.693509 5.969030 2.179268 3.461044 4.178585 7.043980 2.950096 6.552640 1.094534 3.917728 4.771886 7.186872 2.171448 3.432041 2.190038 6.119949 4.614075 4.847041 8.018584 7.098996 3.672493 4.690644 3.443628 3.895905 2.403164 7.561319 6.795767 6.049180 0.000000 4.613250 2.762199 5.969261 2.692996 3.461119 2.179269 7.043493 4.177697 6.554733 2.950427 3.917724 1.094531 7.184280 4.770173 3.431990 2.171455 6.119432 2.188774 8.018450 7.099412 4.613228 4.846583 4.691119 3.672619 7.563384 6.798149 6.052491 3.443297 3.896640 2.404240 5.012086 0.000000 2.722865 4.112647 2.821103 5.261120 3.757086 4.381148 2.191379 5.573596 4.303827 5.558927 4.665870 5.662471 1.104710 6.107958 5.877543 6.307929 3.015609 6.156867 3.103918 2.577415 6.499954 4.874407 2.965345 3.190316 4.809614 4.589669 4.988362 6.611752 5.014646 5.630572 4.717685 6.355542 0.000000 4.027537 5.722181 3.547547 6.848565 5.264295 6.042525 2.200394 6.911703 4.750210 7.224597 6.054105 7.364677 1.105489 7.257627 7.368874 7.949132 3.781964 7.753109 2.555904 2.509426 7.833242 6.099527 4.150025 4.779441 4.931534 4.910635 5.682326 8.238575 6.602454 7.382585 5.860847 8.088783 1.792993 0.000000 3.532016 5.561855 2.887209 6.831724 4.484825 5.472445 2.195688 7.284111 4.239719 7.089080 4.930823 6.632708 1.106151 7.735987 6.188349 6.946179 2.592550 7.637535 2.522181 3.110510 8.234303 6.639912 4.087285 4.760205 4.346256 4.792420 4.990580 8.170497 6.593336 6.976644 4.600274 7.478770 1.783111 1.787278 0.000000 4.116783 2.723408 5.266937 2.821141 4.383892 3.758142 5.579144 2.191443 5.566960 4.304057 5.665086 4.665609 6.110154 1.104707 6.309342 5.877770 6.161751 3.015029 6.506743 4.880882 3.103972 2.577431 3.195167 2.966803 6.619885 5.023593 5.638858 4.809805 4.590248 4.988372 6.358973 4.716126 5.482358 6.570683 7.004638 0.000000 5.725435 4.027808 6.853381 3.547446 6.044597 5.264973 6.916176 2.200412 7.232184 4.750241 7.366711 6.053646 7.258088 1.105491 7.950119 7.368814 7.756799 3.781405 7.839104 6.105391 2.555864 2.509577 4.783511 4.150946 8.246289 6.611349 7.390643 4.931661 4.910860 5.682228 8.091604 5.859187 6.568879 7.518396 8.224911 1.792995 0.000000 5.565407 3.532294 6.837126 2.886913 5.474832 4.485560 7.288882 2.195668 7.098009 4.239246 6.635016 4.930096 7.736454 1.106154 6.947252 6.188114 7.641636 2.591749 8.240632 6.645966 2.522201 3.110524 4.764718 4.088082 8.179655 6.603673 6.986392 4.345662 4.792125 4.990039 7.481919 4.597930 7.002608 8.224934 8.576261 1.783109 1.787264 0.000000 4.672132 5.355930 5.079548 6.328460 3.449669 3.941055 6.563768 7.700373 5.245401 6.671527 2.176493 3.442674 6.976846 7.965378 1.095489 2.180237 4.611537 6.145543 7.089635 7.142777 8.479610 8.031199 5.433174 5.806898 5.780633 6.047075 4.419849 7.481892 7.200031 5.895774 2.490989 4.339803 6.682012 8.081727 6.758008 7.353403 9.013923 7.969680 0.000000 5.355989 4.672192 6.328936 5.079147 3.941199 3.449693 7.700491 6.563276 6.673247 5.244813 3.442729 2.176542 7.964441 6.976165 2.180237 1.095485 6.145643 4.610953 8.479981 8.031738 7.089047 7.142403 5.807174 5.433283 7.483957 7.201682 5.898293 5.779418 6.046873 4.419238 4.339816 2.491095 7.351942 9.012866 7.968547 6.681579 8.081060 6.756977 2.520582 0.000000 C14H24N2 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 0 196.16319999999996 AuxInfo=1/0/N:13,14,9,10,7,8,15,16,11,12,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:7.3,8.3,9.3,10.3,13.3,14.3/rA:40NNCCC3C3CCCCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2s5;s3;s4;s3;s4;s5;s6;s7;s8;s11;s12s15;s3;s4;s7;s7;s8;s8;s1;s2;s9;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5461333 0.3470402 0.2531275 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= 10440 NPrTT= 51768 LenC2= 9608 LenP2D= 30736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.08D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 204 204 204 204 204 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -656.097199982591 -656.223357122487 -0.126157139896 -656.462646985579 -0.239289863092 -656.462267300234 0.000379685346 -656.488305620676 -0.026038320442 -656.488875234247 -0.000569613572 -656.488899931818 -0.000024697571 -656.488906588687 -0.000006656869 -656.488958837451 -0.000052248763 -656.488959172423 -0.000000334973 -656.488959193676 -0.000000021253 -656.488959264412 -0.000000070736 -656.488959266969 -0.000000002557 -656.488959267155 -0.000000000186 -656.488959267230 -0.000000000075 -656.488959267198 0.000000000032 -656.488959267 16 6.528938906451e+02 -3.764349300308e+03 1.334626241988e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953962. IVT= 151686 IEndB= 151686 NGot= 2818572288 MDV= 2582182887 LenX= 2582182887 LenY= 2582139182 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240813830. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 8.97D-15 1.00D-09 XBig12= 3.74D+02 1.30D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 8.97D-15 1.00D-09 XBig12= 9.37D+01 2.24D+00. 120 vectors produced by pass 2 Test12= 8.97D-15 1.00D-09 XBig12= 2.39D-01 7.91D-02. 120 vectors produced by pass 3 Test12= 8.97D-15 1.00D-09 XBig12= 3.95D-05 8.50D-04. 52 vectors produced by pass 4 Test12= 8.97D-15 1.00D-09 XBig12= 6.05D-09 8.58D-06. 3 vectors produced by pass 5 Test12= 8.97D-15 1.00D-09 XBig12= 6.32D-13 8.30D-08. 1 vectors produced by pass 6 Test12= 8.97D-15 1.00D-09 XBig12= 3.90D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 536 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.399 0.005 198.509 -6.216 0.017 121.325 324.964 -0.001 367.857 -4.148 0.078 180.645 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2107.800S 2017-08-29T07:34:55.000+02:00 -13.99683 -13.99682 -9.93313 -9.93310 -9.92559 -9.92538 -9.89592 -9.89590 -9.88218 -9.88215 -9.88183 -9.88181 -9.87990 -9.87987 -9.87947 -9.87915 -0.85676 -0.82692 -0.74690 -0.71090 -0.70496 -0.65633 -0.65140 -0.64574 -0.62901 -0.57176 -0.56928 -0.54914 -0.52678 -0.52340 -0.50568 -0.47540 -0.43967 -0.43568 -0.40892 -0.39722 -0.38970 -0.38494 -0.38417 -0.37361 -0.37077 -0.36816 -0.36139 -0.35514 -0.34936 -0.34274 -0.31986 -0.31816 -0.31543 -0.30326 -0.30267 -0.29804 -0.29547 -0.29341 -0.28572 -0.28475 -0.27926 -0.24083 -0.23729 -0.17765 -0.14226 -0.00947 -0.00005 0.05300 0.08481 0.08536 0.09425 0.09839 0.10447 0.11214 0.11966 0.12027 0.13088 0.13124 0.13924 0.14062 0.14271 0.14788 0.15107 0.16072 0.16406 0.16563 0.16674 0.16897 0.17120 0.17214 0.18801 0.19114 0.19344 0.19517 0.20083 0.20372 0.21712 0.21781 0.22523 0.22971 0.23482 0.23680 0.25553 0.25806 0.26464 0.27356 0.27374 0.27568 0.28548 0.29796 0.30094 0.30932 0.31083 0.31494 0.33139 0.33768 0.34453 0.34587 0.36648 0.37237 0.37569 0.38170 0.38204 0.38218 0.40115 0.41196 0.41604 0.42523 0.42862 0.42902 0.43006 0.44455 0.45199 0.46193 0.46956 0.47924 0.48596 0.49147 0.50551 0.51750 0.52609 0.54118 0.57370 0.59886 0.62770 0.63760 0.65776 0.66560 0.68496 0.68738 0.71042 0.71954 0.74729 0.78063 0.80312 0.83669 0.85859 0.88917 0.89497 0.92679 0.94964 0.96564 0.97592 0.98307 0.98486 0.99551 1.00550 1.02436 1.03789 1.04849 1.05130 1.06575 1.06950 1.08131 1.09170 1.10151 1.12814 1.13554 1.13835 1.14020 1.14547 1.15250 1.17246 1.18802 1.22467 1.22966 1.25371 1.28157 1.28980 1.33538 1.36694 1.37080 1.39189 1.49696 1.57548 1.63570 22.31411 22.50509 22.50723 22.57972 22.60935 22.61533 22.61677 22.64657 22.64667 22.66616 22.66712 22.69393 22.72532 22.80547 31.55905 31.59351 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 N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.439754 -0.439555 -0.030631 -0.030656 0.266223 0.266183 -0.389037 -0.389085 -0.712454 -0.712530 -0.344061 -0.344025 -0.683871 -0.683920 -0.273820 -0.273867 0.201610 0.201563 0.201057 0.184335 0.201050 0.184340 0.265041 0.264963 0.211200 0.204733 0.246379 0.211213 0.204739 0.246438 0.228662 0.228672 0.225474 0.211749 0.210595 0.225555 0.211746 0.210567 0.216582 0.216597 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 N N C C C C C C C C C C C C C C -0.174713 -0.174591 0.170980 0.170907 0.266223 0.266183 -0.003645 -0.003695 -0.050142 -0.050140 -0.115399 -0.115353 -0.036053 -0.036052 -0.057238 -0.057270 0.00000 6.96294040e-04 -9.73456028e-01 3.96675865e-04 1.95398862e+02 5.44965550e-03 1.98508843e+02 -6.21582091e+00 1.65027449e-02 1.21325108e+02 -10.8958 -4.2018 -0.0005 -0.0002 -0.0001 9.7591 35.4242 42.2009 56.2561 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.2482 42.1646 56.2527 67.6536 98.7677 112.3045 118.8583 148.7075 168.6799 185.1562 204.5065 213.0381 216.8947 224.9245 235.5980 283.0341 303.7365 345.1951 359.5539 397.9846 401.9865 425.1720 452.5710 491.5714 499.3016 548.3429 563.0408 598.0314 609.6920 659.4755 728.2199 733.6029 765.3374 781.1653 808.1196 825.6507 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