Gaussian 09 GINC-KIMIK2076 CBGUSER 000176932 EM64L-G09RevD.01 15-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 244.2059999999999 0 1 AuxInfo=1/0/N:15,16,13,10,19,20,17,18,6,8,9,3,5,12,14,7,11,4,2,1/CRV:2.3,5.3,6.3,7.3,8.3,11.3,14.3,15.3,16.3,17.3/rA:42NNCCCCC3CC3CC3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s4;s1s6;s5;s3;s2s7s9;s7;s1;s2s12;s10;s9;s12;s14;s17;s18s19;s3;s4;s5;s6;s6;s8;s8;s10;s10;s2;s13;s13;s13;s15;s15;s15;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6886.inp" -scrdir="/scratch/" chk=000176932.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 000176932 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 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 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 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 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 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 (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 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 12 12 13 13 13 14 15 15 15 16 16 17 17 18 18 19 19 20 4 8 13 11 14 30 4 5 10 21 7 22 6 9 23 8 24 25 11 12 26 27 11 16 15 28 29 14 17 31 32 33 18 34 35 36 37 38 19 39 20 40 20 41 42 1.4815 1.4709 1.459 1.3633 1.3815 1.0107 1.5673 1.5632 1.5339 1.1011 1.5134 1.0944 1.542 1.5441 1.0974 1.5389 1.0983 1.097 1.3839 1.4227 1.0972 1.0973 1.4268 1.3421 1.514 1.0946 1.0971 1.4004 1.4096 1.0955 1.0958 1.0949 1.3999 1.0936 1.0946 1.0955 1.086 1.0844 1.3992 1.0863 1.3975 1.0849 1.3929 1.0867 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 4 4 8 11 11 14 4 4 4 5 5 10 1 1 1 3 3 7 3 3 3 6 6 9 5 5 5 8 8 24 4 4 11 1 1 1 6 6 26 5 5 11 3 3 3 15 15 28 2 2 7 7 7 14 1 1 1 31 31 32 2 2 12 10 10 10 34 34 35 9 9 37 12 12 19 14 14 20 17 17 20 18 18 19 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 13 13 14 30 30 5 10 21 10 21 21 3 7 22 7 22 22 6 9 23 9 23 23 8 24 25 24 25 25 11 12 12 6 26 27 26 27 27 11 16 16 15 28 29 28 29 29 7 9 9 14 17 17 31 32 33 32 33 33 12 18 18 34 35 36 35 36 36 37 38 38 19 39 39 20 40 40 20 41 41 19 42 42 114.8948 113.7645 111.5776 109.3841 126.3059 124.2989 108.6541 112.7837 108.2184 112.742 107.7338 106.4803 106.9223 112.0368 108.2353 109.5701 109.9792 110.0356 106.7594 110.4248 109.5282 110.8465 109.1182 110.0945 113.5049 108.4542 110.4235 108.4969 109.319 106.3733 120.8468 131.828 107.2897 113.2387 110.9509 109.1893 109.5963 107.5509 106.002 117.0531 120.9349 121.9684 111.1477 112.6902 108.7011 109.1636 108.5194 106.4308 108.756 126.9552 124.2798 106.8385 134.5116 118.6499 110.9145 110.234 112.6438 106.3788 108.6433 107.7807 107.7029 129.7855 122.5108 112.061 111.7437 109.7101 108.7577 106.7657 107.583 120.4964 123.2485 116.255 119.3358 120.7921 119.872 117.6979 121.3923 120.9097 120.7743 119.5221 119.7036 121.0303 119.4064 119.5632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 8 8 8 13 13 13 4 4 4 13 13 13 4 4 4 8 8 8 14 14 30 30 11 11 30 30 5 5 5 10 10 10 21 21 21 4 4 4 10 10 10 21 21 21 4 4 4 5 5 5 21 21 21 1 1 3 3 22 22 3 3 3 9 9 9 23 23 23 3 3 6 6 23 23 5 5 5 24 24 24 25 25 25 4 4 12 12 4 4 11 11 5 5 16 16 5 5 11 11 3 3 3 28 28 28 29 29 29 7 7 17 17 7 7 14 14 2 2 12 12 12 12 39 39 14 14 40 40 17 17 41 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 4 4 4 4 4 4 8 8 8 8 8 8 13 13 13 13 13 13 11 11 11 11 14 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 11 11 11 11 16 16 16 16 15 15 15 15 15 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 3 7 22 3 7 22 6 26 27 6 26 27 31 32 33 31 32 33 7 9 7 9 12 18 12 18 1 7 22 1 7 22 1 7 22 6 9 23 6 9 23 6 9 23 15 28 29 15 28 29 15 28 29 11 12 11 12 11 12 8 24 25 8 24 25 8 24 25 11 16 11 16 11 16 1 26 27 1 26 27 1 26 27 2 9 2 9 14 17 14 17 2 7 2 7 37 38 37 38 34 35 36 34 35 36 34 35 36 2 18 2 18 19 39 19 39 20 40 20 40 20 41 20 41 19 42 19 42 18 42 18 42 -58.7425 61.3148 -177.1844 170.9168 -69.0259 52.4749 50.0304 -73.6978 169.8274 -178.573 57.6988 -58.7761 -51.1615 -168.7161 70.8591 176.868 59.3135 -61.1114 1.4114 -177.5284 -179.7659 1.2943 -0.4809 179.1897 -179.3325 0.3381 65.2457 -56.3813 -177.4548 -168.9977 69.3753 -51.6982 -51.4699 -173.0969 65.8296 -62.6087 57.9703 179.3745 171.6104 -67.8105 53.5936 54.4172 174.9963 -63.5996 61.3389 -61.5651 -179.2886 -175.1409 61.9552 -55.7684 -57.2085 179.8875 62.164 -89.6123 92.8486 28.888 -148.6511 149.9274 -27.6117 53.1049 -67.5488 176.2599 -67.204 172.1423 55.951 171.3904 50.7367 -65.4547 -31.0622 146.5825 87.0406 -95.3147 -152.1299 25.5148 -46.8171 77.6502 -167.5466 73.8126 -161.7201 -46.9169 -170.5761 -46.1088 68.6944 -179.839 -0.8643 -1.7594 177.2153 179.2297 -0.7045 1.4424 -178.4918 -179.3641 1.8509 3.0173 -175.7677 1.3826 -178.7448 178.91 -1.2175 -72.583 49.7731 169.0053 52.3277 174.6839 -66.084 167.9361 -69.7078 49.5244 -0.602 179.6981 179.3445 -0.3554 -179.7147 0.1549 0.3571 -179.7733 -179.4999 0.3705 0.128 179.9984 -0.146 179.872 179.9832 0.0012 0.0962 179.9809 -179.7749 0.1099 -0.0858 -179.9703 179.8962 0.0116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 13530 NPrTT= 68382 LenC2= 12599 LenP2D= 41220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.56D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00391 0.00528 0.00857 0.00931 0.01262 0.01317 0.01377 0.01740 0.01814 0.01921 0.02003 0.02027 0.02039 0.02045 0.02081 0.02106 0.02133 0.02140 0.02158 0.02281 0.02647 0.02859 0.02954 0.03443 0.03489 0.03951 0.04133 0.04393 0.04649 0.04768 0.04913 0.04965 0.05208 0.05588 0.05666 0.05727 0.05840 0.06364 0.07065 0.07251 0.07629 0.07984 0.08060 0.08230 0.08675 0.09159 0.10890 0.12072 0.12428 0.14605 0.15230 0.15960 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16020 0.16088 0.16163 0.16570 0.17489 0.18742 0.21945 0.22130 0.22640 0.22709 0.23816 0.24383 0.24712 0.24835 0.25087 0.25178 0.27279 0.27658 0.27847 0.29105 0.30004 0.31530 0.32419 0.33348 0.33652 0.33906 0.33947 0.34005 0.34011 0.34078 0.34126 0.34153 0.34176 0.34198 0.34276 0.34322 0.34350 0.34511 0.34902 0.35179 0.35225 0.35271 0.35345 0.35434 0.35599 0.36980 0.37997 0.39681 0.40177 0.41425 0.43297 0.44924 0.45644 0.45847 0.46087 0.46778 0.48019 0.49401 0.58769 RFO step: Lambda=-7.75363313D-08. 1 2 3 0.00111012 0.00000117 0.00000000 0.00000094 0.00000005 0.00000005 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 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 2.85065 2.80706 2.79277 2.65940 2.64322 1.92217 2.94450 2.95014 2.92391 2.09613 2.86785 2.08997 2.94910 2.90780 2.09350 2.91643 2.09288 2.09067 2.65669 2.73183 2.11317 2.09122 2.75947 2.58336 2.91883 2.09143 2.09694 2.73227 2.68627 2.08908 2.08942 2.10938 2.66784 2.08906 2.09166 2.08924 2.06937 2.07322 2.66053 2.07055 2.66493 2.07081 2.69698 2.07049 2.07080 1.96479 1.97771 1.95391 1.90750 2.18628 2.18939 1.87369 1.99726 1.85232 1.96750 1.87566 1.89052 1.88341 1.98011 1.84971 1.90073 1.91890 1.92978 1.88368 1.95779 1.90373 1.94957 1.88699 1.88056 1.96352 1.88313 1.92347 1.89996 1.90786 1.88398 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-0.00023 0.00016 -0.00019 -0.00015 0.00001 0.00006 0.00159 0.00138 0.00145 0.00142 0.00120 0.00128 0.00148 0.00126 0.00134 -0.00005 -0.00017 0.00015 0.00003 0.00018 0.00019 -0.00009 -0.00007 -0.00010 -0.00015 0.00005 0.00000 0.00007 0.00001 0.00005 0.00000 -0.00007 -0.00006 -0.00002 -0.00002 0.00001 0.00001 0.00007 0.00007 2.85027 2.80685 2.79257 2.65935 2.64338 1.92219 2.94450 2.95019 2.92388 2.09618 2.86809 2.09007 2.94892 2.90783 2.09356 2.91656 2.09291 2.09071 2.65672 2.73186 2.11333 2.09126 2.75952 2.58336 2.91881 2.09145 2.09696 2.73234 2.68628 2.08910 2.08945 2.10952 2.66780 2.08912 2.09170 2.08925 2.06938 2.07327 2.66055 2.07056 2.66497 2.07082 2.69701 2.07051 2.07082 1.96473 1.97799 1.95413 1.90749 2.18642 2.18926 1.87359 1.99723 1.85228 1.96776 1.87552 1.89054 1.88351 1.98017 1.84990 1.90070 1.91886 1.92951 1.88349 1.95791 1.90369 1.94982 1.88696 1.88045 1.96355 1.88306 1.92365 1.90001 1.90766 1.88399 2.10716 2.30309 1.87268 1.94127 1.94983 1.88065 1.91295 1.91068 1.86639 1.99056 2.12309 2.16948 1.99087 1.92104 1.87935 1.91113 1.90159 1.85459 1.90122 2.21119 2.16996 1.86887 2.34176 2.07252 1.91072 1.90581 1.98890 1.88354 1.88724 1.88478 1.87450 2.27347 2.13522 1.95081 1.94045 1.93516 1.88169 1.87148 1.88110 2.11209 2.14822 2.02288 2.07870 2.10317 2.10132 2.05077 2.12321 2.10920 2.11360 2.09027 2.07931 2.11555 2.08459 2.08305 -1.09153 1.01610 3.13660 2.95165 -1.22391 0.89659 0.95963 -1.18415 3.05389 -3.07112 1.06828 -0.97686 -0.94215 -3.00073 1.17352 3.09557 1.03698 -1.07195 -0.00376 -3.10324 -3.13968 0.04403 0.00052 3.14152 3.13643 -0.00576 1.13791 -1.01869 -3.13516 -2.94736 1.17922 -0.93725 -0.86362 -3.02022 1.14649 -1.07384 1.08141 -3.11986 2.99400 -1.13393 0.94798 0.91210 3.06736 -1.13392 1.10233 -1.05369 -3.06822 -3.03298 1.09419 -0.92033 -0.95982 -3.11583 1.15283 -1.55396 1.55992 0.54394 -2.62536 2.65390 -0.51541 0.96323 -1.13285 3.09714 -1.19692 2.99018 0.93699 3.02004 0.92396 -1.12923 -0.59788 2.55516 1.51971 -1.61043 -2.69337 0.45968 -0.89580 1.26904 -2.97216 1.19046 -2.92788 -0.88590 -3.03872 -0.87388 1.16810 3.12544 -0.05705 0.00543 3.10613 -3.12169 0.02830 -0.00504 -3.13825 -3.11340 0.07644 0.01639 -3.07695 -0.03404 3.11006 3.12021 -0.01887 -1.15442 0.94929 3.04167 1.00695 3.11065 -1.08015 3.02853 -1.15095 0.94143 0.00279 -3.13826 3.13752 -0.00353 3.13182 -0.01124 -0.00062 3.13950 -3.13616 0.00382 0.00476 -3.13844 0.00335 -3.14072 -3.13677 0.00234 -0.00196 3.13983 3.14124 -0.00016 -0.00209 3.13932 -3.14121 0.00019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000011 0.008695 0.001110 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.719656e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 12 12 13 13 13 14 15 15 15 16 16 17 17 18 18 19 19 20 4 8 13 11 14 30 4 5 10 21 7 22 6 9 23 8 24 25 11 12 26 27 11 16 15 28 29 14 17 31 32 33 18 34 35 36 37 38 19 39 20 40 20 41 42 1.5085 1.4854 1.4779 1.4073 1.3987 1.0172 1.5582 1.5611 1.5473 1.1092 1.5176 1.106 1.5606 1.5387 1.1078 1.5433 1.1075 1.1063 1.4059 1.4456 1.1182 1.1066 1.4602 1.3671 1.5446 1.1067 1.1097 1.4459 1.4215 1.1055 1.1057 1.1162 1.4118 1.1055 1.1069 1.1056 1.0951 1.0971 1.4079 1.0957 1.4102 1.0958 1.4272 1.0957 1.0958 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 4 4 8 11 11 14 4 4 4 5 5 10 1 1 1 3 3 7 3 3 3 6 6 9 5 5 5 8 8 24 4 4 11 1 1 1 6 6 26 5 5 11 3 3 3 15 15 28 2 2 7 7 7 14 1 1 1 31 31 32 2 2 12 10 10 10 34 34 35 9 9 37 12 12 19 14 14 20 17 17 20 18 18 19 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 13 13 14 30 30 5 10 21 10 21 21 3 7 22 7 22 22 6 9 23 9 23 23 8 24 25 24 25 25 11 12 12 6 26 27 26 27 27 11 16 16 15 28 29 28 29 29 7 9 9 14 17 17 31 32 33 32 33 33 12 18 18 34 35 36 35 36 36 37 38 38 19 39 39 20 40 40 20 41 41 19 42 42 112.5744 113.3142 111.9505 109.2917 125.2649 125.4426 107.3543 114.4343 106.1303 112.7293 107.4672 108.3186 107.9116 113.452 105.9804 108.9037 109.9448 110.5683 107.927 112.1728 109.0759 111.7021 108.1164 107.7483 112.5016 107.8953 110.2064 108.8598 109.3123 107.9442 120.723 131.9646 107.2977 111.2216 111.7176 107.7408 109.6131 109.4769 106.9414 114.052 121.6436 124.301 114.0751 110.0738 107.6715 109.4955 108.951 106.2604 108.9291 126.687 124.338 107.0769 134.1691 118.7523 109.4744 109.1923 113.9544 107.9138 108.1386 107.9925 107.4036 130.2634 122.333 111.7715 111.1835 110.8748 107.8215 107.2231 107.7747 121.0126 123.0865 115.9007 119.0995 120.501 120.3994 117.5021 121.6496 120.8483 121.0979 119.7645 119.1374 121.2145 119.4357 119.3498 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 8 8 8 13 13 13 4 4 4 13 13 13 4 4 4 8 8 8 14 14 30 30 11 11 30 30 5 5 5 10 10 10 21 21 21 4 4 4 10 10 10 21 21 21 4 4 4 5 5 5 21 21 21 1 1 3 3 22 22 3 3 3 9 9 9 23 23 23 3 3 6 6 23 23 5 5 5 24 24 24 25 25 25 4 4 12 12 4 4 11 11 5 5 16 16 5 5 11 11 3 3 3 28 28 28 29 29 29 7 7 17 17 7 7 14 14 2 2 12 12 12 12 39 39 14 14 40 40 17 17 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 4 4 4 4 4 4 8 8 8 8 8 8 13 13 13 13 13 13 11 11 11 11 14 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 11 11 11 11 16 16 16 16 15 15 15 15 15 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 3 7 22 3 7 22 6 26 27 6 26 27 31 32 33 31 32 33 7 9 7 9 12 18 12 18 1 7 22 1 7 22 1 7 22 6 9 23 6 9 23 6 9 23 15 28 29 15 28 29 15 28 29 11 12 11 12 11 12 8 24 25 8 24 25 8 24 25 11 16 11 16 11 16 1 26 27 1 26 27 1 26 27 2 9 2 9 14 17 14 17 2 7 2 7 37 38 37 38 34 35 36 34 35 36 34 35 36 2 18 2 18 19 39 19 39 20 40 20 40 20 41 20 41 19 42 19 42 18 42 18 -62.5404 58.2137 179.7196 169.1448 -70.1011 51.4048 54.9938 -67.844 174.9787 -175.981 61.1812 -55.9961 -54.048 -171.9875 67.1791 177.3159 59.3763 -61.4571 -0.2074 -177.8143 -179.9082 2.4849 0.0229 179.9815 179.7231 -0.3184 65.1832 -58.3749 -179.6611 -168.8999 67.542 -53.7442 -49.5089 -173.0669 65.6468 -61.5174 61.9547 -178.7548 171.5569 -64.971 54.3195 52.2784 175.7505 -64.959 63.0528 -60.4821 -175.9052 -173.8859 62.5792 -52.844 -55.1027 -178.6376 65.9392 -89.0302 89.3836 31.1628 -150.4234 152.0675 -29.5187 55.1851 -64.9102 177.4553 -68.5721 171.3326 53.698 173.0415 52.9462 -64.6884 -34.2382 146.4072 87.09 -92.2646 -154.3042 26.3412 -51.3276 72.7123 -170.2779 68.2085 -167.7516 -50.7418 -174.1015 -50.0616 66.9482 179.07 -3.254 0.3053 177.9812 -178.8589 1.6357 -0.2871 -179.7924 -178.3824 4.3593 0.9525 -176.3058 -1.9395 178.2021 178.774 -1.0845 -66.2344 54.3114 174.1917 57.6126 178.1584 -61.9613 173.4373 -66.0169 53.8634 0.1631 -179.7994 179.7584 -0.2041 179.43 -0.6551 -0.0307 179.8842 -179.6829 0.2274 0.2702 -179.8194 0.1883 -179.9507 -179.7267 0.1343 -0.1083 179.9026 179.9806 -0.0086 -0.1201 179.869 -179.982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.2059999999999 AuxInfo=1/0/N:15,16,13,10,19,20,17,18,6,8,9,3,5,12,14,7,11,4,2,1/CRV:2.3,5.3,6.3,7.3,8.3,11.3,14.3,15.3,16.3,17.3/rA:42NNCCCCC3CC3CC3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s4;s1s6;s5;s3;s2s7s9;s7;s1;s2s12;s10;s9;s12;s14;s17;s18s19;s3;s4;s5;s6;s6;s8;s8;s10;s10;s2;s13;s13;s13;s15;s15;s15;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.427373 0.000000 2.450073 4.160647 0.000000 1.481510 3.668813 1.567256 0.000000 2.947359 3.843011 1.563202 2.543056 0.000000 2.513587 4.557253 2.492308 2.943386 1.542027 0.000000 2.483528 2.233141 2.517103 1.513440 2.918024 3.508299 0.000000 1.470887 4.348927 2.913732 2.488575 2.576642 1.538940 3.012040 0.000000 3.577585 2.496619 2.551981 2.966006 1.544120 2.541030 2.484968 3.132814 0.000000 3.829513 4.426914 1.533902 2.582842 2.578827 3.883106 3.119631 4.404456 3.132443 0.000000 3.316261 1.363293 2.841010 2.520595 2.534580 3.319600 1.383873 3.254993 1.426795 3.330415 0.000000 3.501900 2.246434 3.860280 2.680745 4.317791 4.849927 1.422686 4.128746 3.639803 4.200066 2.260402 0.000000 1.459027 4.912996 3.790026 2.462876 4.338938 3.809591 3.060306 2.422962 4.705321 5.011080 4.102501 3.531961 0.000000 4.538747 1.381549 4.655307 3.760797 4.731660 5.348980 2.267036 4.802354 3.625974 4.873446 2.239973 1.400412 4.658967 0.000000 4.294570 5.416364 2.514065 3.056891 3.915964 4.993571 3.811138 5.244173 4.526254 1.513951 4.430708 4.609301 5.226460 5.523957 0.000000 4.854963 2.957934 3.743279 4.306609 2.513166 3.384231 3.702451 4.189663 1.342055 4.083101 2.421669 4.664745 5.957644 4.298173 5.555011 0.000000 4.104621 3.570719 4.785479 3.422410 5.507430 5.932210 2.612039 5.008009 5.004508 5.053112 3.657387 1.409586 3.698352 2.416812 5.068532 6.069111 0.000000 5.786869 2.518613 6.023763 5.061532 6.123325 6.709710 3.611267 6.075739 4.951823 6.134068 3.609617 2.455194 5.678692 1.399853 6.652820 5.458785 2.829185 0.000000 5.434769 4.130665 6.110778 4.795557 6.730415 7.172999 3.815124 6.225885 6.024871 6.264267 4.610045 2.424270 4.898903 2.766535 6.263696 6.933386 1.399160 2.428978 0.000000 6.140369 3.726986 6.626105 5.461013 6.985255 7.500396 4.195064 6.675144 6.001063 6.721013 4.589117 2.802634 5.755075 2.393953 6.954022 6.676591 2.427387 1.397454 1.392915 0.000000 2.596987 5.225790 1.101096 2.178933 2.169002 2.639829 3.455083 3.119505 3.486934 2.126862 3.889681 4.761833 3.938823 5.672032 2.686555 4.603262 5.531918 7.031090 6.904961 7.544693 0.000000 2.099369 4.350522 2.196851 1.094416 3.500666 3.938036 2.150158 3.405868 3.951130 2.771652 3.366378 2.880776 2.643872 4.155544 2.658990 5.274506 3.194767 5.316023 4.580849 5.463992 2.548356 0.000000 3.928469 4.625331 2.189699 3.501084 1.097413 2.165788 3.919757 3.505240 2.180139 2.774850 3.405511 5.296109 5.359637 5.622050 4.164285 2.657739 6.495980 6.991678 7.703706 7.912258 2.517376 4.347312 0.000000 2.866446 5.583801 2.759084 3.422052 2.157885 1.098346 4.316403 2.155736 3.477963 4.123347 4.294017 5.682388 4.169456 6.317268 5.073893 4.272988 6.654567 7.690876 7.960233 8.405144 2.447936 4.248685 2.419046 0.000000 3.438061 4.771834 3.465776 3.909670 2.182154 1.096985 4.194127 2.165343 2.756859 4.732866 3.705379 5.454440 4.582445 5.721917 5.963319 3.195239 6.622430 7.026383 7.769228 7.939563 3.678272 4.951485 2.542468 1.757564 0.000000 2.126373 3.691903 3.500810 2.875282 2.966974 2.169053 2.823983 1.097193 2.958785 4.854688 2.851792 3.725702 2.676550 4.158504 5.783897 3.889393 4.689251 5.349157 5.757852 6.032030 3.964250 3.833973 3.949240 3.047088 2.410096 0.000000 2.104432 5.350213 3.823483 3.413151 3.486824 2.142637 4.042330 1.097314 4.150253 5.350654 4.324567 5.054032 2.658033 5.749752 6.095125 5.097361 5.793958 6.956199 6.979972 7.482127 3.785216 4.190860 4.276749 2.368886 2.522774 1.752633 0.000000 4.257025 3.699129 2.201481 2.878812 2.878413 4.304320 2.848887 4.749132 2.852408 1.094648 2.836813 3.728098 5.324464 4.164709 2.139706 3.670768 4.675257 5.350647 5.743517 6.025096 3.068172 3.128754 3.148597 4.771370 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AuxInfo=1/0/N:15,16,13,10,19,20,17,18,6,8,9,3,5,12,14,7,11,4,2,1/CRV:2.3,5.3,6.3,7.3,8.3,11.3,14.3,15.3,16.3,17.3/rA:42NNCCCCC3CC3CC3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s4;s1s6;s5;s3;s2s7s9;s7;s1;s2s12;s10;s9;s12;s14;s17;s18s19;s3;s4;s5;s6;s6;s8;s8;s10;s10;s2;s13;s13;s13;s15;s15;s15;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.518354 0.000000 2.479762 4.205923 0.000000 1.508497 3.728863 1.558163 0.000000 2.945196 3.871993 1.561145 2.513202 0.000000 2.499593 4.597949 2.524372 2.931169 1.560595 0.000000 2.529993 2.289220 2.502636 1.517601 2.892368 3.507186 0.000000 1.485433 4.357268 2.957556 2.490474 2.580845 1.543310 3.000796 0.000000 3.652091 2.562865 2.572565 3.007341 1.538742 2.564983 2.534709 3.160249 0.000000 3.885872 4.469345 1.547266 2.610830 2.588012 3.924221 3.120238 4.455343 3.138847 0.000000 3.370918 1.407291 2.845320 2.541566 2.516268 3.321685 1.405862 3.238829 1.460247 3.339229 0.000000 3.543062 2.292756 3.875441 2.706822 4.315962 4.852583 1.445620 4.099035 3.709132 4.240875 2.296703 0.000000 1.477869 5.027903 3.822434 2.494854 4.358060 3.824241 3.125680 2.455976 4.813259 5.067766 4.184785 3.576734 0.000000 4.622573 1.398732 4.703378 3.824298 4.759143 5.381719 2.325485 4.797992 3.704226 4.933200 2.288574 1.445855 4.757097 0.000000 4.449998 5.518146 2.594143 3.186068 3.978886 5.104881 3.895050 5.392356 4.594708 1.544579 4.510219 4.727520 5.376942 5.650148 0.000000 4.940520 3.071472 3.787121 4.373516 2.538454 3.408268 3.792340 4.218832 1.367056 4.116805 2.500217 4.783560 6.086053 4.425326 5.633977 0.000000 4.131746 3.626787 4.807341 3.452726 5.510240 5.930383 2.640878 4.973220 5.083743 5.113410 3.704670 1.421514 3.707791 2.467488 5.210935 6.199028 0.000000 5.871858 2.549902 6.082898 5.132474 6.165007 6.749686 3.677262 6.071246 5.045761 6.210017 3.673339 2.503396 5.772347 1.411762 6.788759 5.608247 2.885199 0.000000 5.469604 4.179851 6.140787 4.833842 6.742236 7.177066 3.851422 6.190627 6.110413 6.331034 4.662367 2.439155 4.917061 2.801952 6.403479 7.075486 1.407892 2.472173 0.000000 6.206473 3.765235 6.676793 5.522306 7.016893 7.526168 4.250718 6.656887 6.094607 6.799046 4.649715 2.836430 5.818046 2.412574 7.097490 6.827151 2.468731 1.410221 1.427180 0.000000 2.576744 5.271225 1.109222 2.149092 2.169584 2.653265 3.434284 3.150753 3.504543 2.168698 3.892658 4.766414 3.921330 5.716400 2.789085 4.638376 5.537307 7.085048 6.920280 7.586356 0.000000 2.101747 4.431877 2.196974 1.105965 3.487774 3.930242 2.169240 3.407072 4.011635 2.822405 3.410488 2.922921 2.630953 4.240897 2.814248 5.366041 3.237060 5.408375 4.632397 5.544554 2.517206 0.000000 3.925530 4.662462 2.189733 3.481956 1.107832 2.176680 3.907388 3.514338 2.152745 2.783067 3.396436 5.312834 5.379155 5.664649 4.205761 2.644589 6.519417 7.051737 7.737752 7.965277 2.523520 4.344809 0.000000 2.808391 5.624747 2.767785 3.379802 2.173522 1.107503 4.296692 2.171034 3.497751 4.148139 4.292217 5.669362 4.137292 6.345101 5.157845 4.297061 6.630445 7.725421 7.944667 8.419490 2.433029 4.200296 2.433889 0.000000 3.445421 4.811444 3.498238 3.911552 2.202759 1.106336 4.207305 2.176035 2.770035 4.767573 3.710218 5.468547 4.624831 5.757232 6.066336 3.193934 6.633525 7.070142 7.784844 7.972225 3.695981 4.958815 2.546200 1.790399 0.000000 2.164779 3.615149 3.496244 2.840774 2.935223 2.188799 2.751164 1.118239 2.934596 4.840821 2.758884 3.624882 2.756066 4.069314 5.868904 3.879671 4.596932 5.265581 5.662604 5.942877 3.966478 3.804520 3.928989 3.090123 2.450874 0.000000 2.105448 5.339589 3.901921 3.427011 3.525656 2.178376 4.028280 1.106626 4.185982 5.437811 4.305725 5.000941 2.648553 5.716255 6.283819 5.126359 5.725184 6.911029 6.900676 7.417598 3.863356 4.198248 4.326299 2.440743 2.552567 1.787809 0.000000 4.280316 3.689285 2.189614 2.872869 2.859691 4.309431 2.802956 4.743315 2.821677 1.106738 2.795726 3.728504 5.349611 4.177180 2.179814 3.689568 4.705486 5.386916 5.781810 6.069113 3.091455 3.162367 3.150821 4.772164 5.023181 4.876990 5.809711 0.000000 4.636482 5.131956 2.160495 3.537861 2.745697 4.131554 4.056948 4.990215 3.415310 1.109651 4.000837 5.241587 5.939808 5.790872 2.174922 4.110113 6.191845 7.075895 7.387539 7.770584 2.510776 3.844666 2.477934 4.221205 4.848576 5.433714 5.921881 1.773114 0.000000 5.380757 1.017169 4.939070 4.647196 4.368011 5.100455 3.266897 5.022908 2.887440 5.124184 2.160561 3.276916 5.939284 2.154333 6.273418 2.921770 4.554429 2.911638 4.935814 4.276851 6.008002 5.402394 5.009812 6.160053 5.118568 4.214096 5.965417 4.281782 5.637204 0.000000 2.120276 5.537908 4.060561 2.698230 4.930093 4.615351 3.461524 3.409010 5.444924 5.093479 4.723417 3.736981 1.105495 5.083402 5.077444 6.778065 3.530810 6.014646 4.746375 5.852169 4.076654 2.356317 5.908203 4.810725 5.523378 3.772907 3.649522 5.424638 6.035340 6.512081 0.000000 2.116827 5.915131 4.577534 3.438037 4.956461 4.100895 4.139939 2.695667 5.531554 5.935056 5.062693 4.616938 1.105673 5.711399 6.259775 6.733375 4.716549 6.686432 5.837525 6.721333 4.491744 3.611336 5.913624 4.255150 4.791891 3.103842 2.409645 6.305546 6.718276 6.766924 1.787894 0.000000 2.183949 4.473303 4.319526 2.873113 4.684035 4.238503 2.928055 2.788829 4.782247 5.466945 3.912343 3.010885 1.116238 4.045872 5.874443 5.982721 3.100087 4.918867 4.146126 4.939073 4.658519 3.105353 5.771471 4.782967 4.886501 2.621630 3.070111 5.529006 6.390524 5.358745 1.799009 1.797489 0.000000 4.241274 5.285763 2.926945 2.939809 4.388450 5.390845 3.532769 5.365968 4.837229 2.207821 4.414464 4.093596 4.899346 5.148902 1.105485 5.987415 4.338042 6.182274 5.497217 6.310286 3.230821 2.277684 4.849108 5.547330 6.388520 5.750128 6.248216 2.528995 3.107306 6.134762 4.455920 5.852379 5.309591 0.000000 4.483528 6.359007 2.827381 3.500285 4.256942 5.161234 4.537483 5.481507 5.174389 2.201460 5.227424 5.465464 5.419330 6.504342 1.106858 6.241671 5.870846 7.684832 7.134005 7.941132 2.567129 3.057073 4.400895 4.980054 6.174010 6.140267 6.237559 3.108074 2.568799 7.139052 5.061781 6.167150 6.098935 1.787796 0.000000 5.532225 6.058229 3.545387 4.212944 4.774406 6.031893 4.718655 6.419394 5.243057 2.196586 5.190746 5.423442 6.444484 6.200684 1.105578 6.122334 5.879646 7.240955 6.944945 7.554763 3.778448 3.844967 4.845110 6.095691 6.930512 6.839042 7.340897 2.543357 2.484918 6.725188 6.114614 7.350621 6.884503 1.779935 1.787338 0.000000 5.466807 4.165136 4.151699 5.007872 2.763867 3.526325 4.679886 4.643721 2.147232 4.467248 3.490728 5.785715 6.726922 5.509963 6.010645 1.095062 7.187089 6.702984 8.123241 7.915776 4.821463 6.003230 2.445598 4.226824 3.147961 4.480322 5.443438 4.221131 4.197900 3.985824 7.436449 7.280390 6.749229 6.525954 6.499042 6.456573 0.000000 5.685752 2.836975 4.686431 5.073905 3.557940 4.360790 4.203741 4.965105 2.170247 4.890871 2.803685 4.913868 6.681617 4.233068 6.351232 1.097102 6.326499 5.220326 7.009690 6.543346 5.616460 6.028855 3.731468 5.315838 4.071630 4.418318 5.860022 4.265627 4.952102 2.336309 7.379703 7.362874 6.409554 6.608729 7.067448 6.761358 1.858054 0.000000 3.860889 4.484165 4.724919 3.300494 5.653896 5.977192 2.986375 4.958849 5.520901 5.092006 4.273568 2.191413 3.274640 3.469439 4.944460 6.751799 1.095686 3.980823 2.178045 3.461731 5.267317 2.790107 6.655505 6.520147 6.800361 4.803588 5.616840 4.900463 6.197713 5.462275 2.803584 4.257289 2.908756 3.988043 5.442791 5.681534 7.664648 7.026614 0.000000 6.745373 2.893899 6.834383 6.019063 6.734426 7.344741 4.517678 6.773941 5.453995 6.907524 4.221015 3.501418 6.718928 2.194866 7.596270 5.765983 3.981005 1.095824 3.467722 2.185032 7.877554 6.386062 7.545066 8.372723 7.530429 5.885844 7.607530 6.004775 7.679348 2.867492 7.040197 7.591553 5.840790 7.070959 8.533897 7.977692 6.843642 5.180521 5.076603 0.000000 6.145738 5.274611 6.950808 5.591181 7.671941 8.052310 4.786825 6.985678 7.139326 7.122575 5.705225 3.434569 5.410977 3.897361 7.005747 8.145253 2.171217 3.452976 1.095654 2.181753 7.642547 5.226130 8.674241 8.753786 8.708236 6.523855 7.614803 6.641566 8.204727 6.026560 5.074055 6.258976 4.684961 6.014135 7.670527 7.521576 9.182299 8.102300 2.506266 4.358012 0.000000 7.267480 4.695540 7.766698 6.612758 8.090327 8.590893 5.344824 7.698634 7.114465 7.840260 5.686127 3.932035 6.797016 3.410656 8.091067 7.764229 3.451480 2.169901 2.184208 1.095823 8.677635 6.599262 9.026215 9.497666 8.998846 6.945560 8.421618 7.074961 8.801099 5.068074 6.800915 7.654606 5.878146 7.277505 8.950787 8.487352 8.858185 7.387005 4.353508 2.510698 2.497768 0.000000 0.5078240 0.2814006 0.2606447 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= 242 242 242 242 242 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 13530 NPrTT= 68382 LenC2= 12568 LenP2D= 41002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.01D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 241 241 241 241 241 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -807.124031829915 -807.259863152810 -0.135831322895 -807.442892378251 -0.183029225441 -807.437127698521 0.005764679730 -807.491113528384 -0.053985829863 -807.492505470826 -0.001391942442 -807.492682580685 -0.000177109858 -807.492724681062 -0.000042100378 -807.492727593374 -0.000002912312 -807.492916084678 -0.000188491304 -807.492921044088 -0.000004959410 -807.492920605815 0.000000438273 -807.492921143917 -0.000000538102 -807.492921147787 -0.000000003870 -807.492921148212 -0.000000000425 -807.492921148343 -0.000000000131 -807.492921148325 0.000000000018 -807.492921148415 -0.000000000090 -807.492921148 18 8.044163006280e+02 -5.109749860740e+03 1.880939555146e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200170 IEndB= 200170 NGot= 402653184 MDV= 402529435 LenX= 402529435 LenY= 402469458 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. -5.17798515e-02 -6.19213449e-01 -1.54297684e-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 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 1 1 1 1 -0.010927591 0.012696133 -0.001206739 0.019713671 -0.026578066 -0.002726168 0.006455913 -0.009315379 0.001648467 -0.009208991 -0.013664585 -0.002682733 0.019152123 0.010157603 -0.002660644 -0.002952902 0.002131370 -0.002266662 -0.014985708 0.017281347 0.010932680 -0.005014393 -0.002677810 0.003487890 -0.019704520 0.007596786 0.006996256 -0.002697838 -0.000295989 -0.004351970 -0.014919602 0.014798708 -0.003060283 -0.001507087 0.026542819 0.001996909 -0.003339180 0.005362899 -0.001088501 0.018604860 -0.021096348 -0.002853776 0.002742088 0.002894703 0.013128185 -0.010181720 -0.019495603 -0.002559950 -0.000033513 0.007706191 0.000692061 0.001740605 -0.006336372 -0.001073574 -0.006860879 0.020423169 0.003384803 0.012621135 -0.017000983 -0.002491403 -0.001767536 0.005141500 -0.003593006 0.000342470 0.006841833 0.001658539 -0.002563712 -0.004788852 0.002551323 -0.005035010 0.003941042 0.002450616 0.000183496 -0.004715307 -0.004761718 0.010160471 -0.009219840 -0.004528093 -0.001012823 0.005890984 -0.004109657 0.005265366 -0.005780830 -0.002376580 -0.006664655 -0.004625234 0.000958224 -0.000570595 -0.005548509 -0.000991489 0.002298087 0.002805930 0.005947149 -0.003890402 0.001937853 -0.005853751 0.012470530 -0.005046488 -0.004804643 0.005849273 0.003977795 -0.001503734 -0.004423875 0.005846441 -0.001603528 0.000369269 0.000691791 0.007893530 -0.005132988 -0.004266308 0.000594141 0.005398613 -0.006594399 -0.001369835 -0.002813179 0.005849663 0.000613232 0.003091382 -0.006828049 -0.001046708 0.003777353 0.004689178 0.000810753 0.005971993 -0.001330786 -0.000179611 0.026578066 0.008276591 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -807.507267520546 -807.507282004176 -0.000014483630 -807.507281925801 0.000000078375 -807.507282036502 -0.000000110701 -807.507282039187 -0.000000002685 -807.507282039876 -0.000000000689 -807.507282039985 -0.000000000109 -807.507282039968 0.000000000017 -807.507282040028 -0.000000000060 -807.507282040 9 8.032543998721e+02 -5.071323966704e+03 1.862436687505e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200170 IEndB= 200170 NGot= 402653184 MDV= 402529435 LenX= 402529435 LenY= 402469458 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.039039 -13.980102 -9.937965 -9.933773 -9.922824 -9.917689 -9.907242 -9.903975 -9.903619 -9.901981 -9.900298 -9.899890 -9.898955 -9.895094 -9.892533 -9.892407 -9.890673 -9.888923 -9.882006 -9.875411 -0.896074 -0.833372 -0.763717 -0.754623 -0.715208 -0.703507 -0.682236 -0.664142 -0.653321 -0.639007 -0.614677 -0.575440 -0.569526 -0.557600 -0.536445 -0.527293 -0.510473 -0.501548 -0.475132 -0.454606 -0.443946 -0.424081 -0.409692 -0.408361 -0.401354 -0.391507 -0.385299 -0.382372 -0.373628 -0.370518 -0.369623 -0.361984 -0.358751 -0.348810 -0.340573 -0.328307 -0.322587 -0.313279 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0.651927 0.668443 0.681875 0.688263 0.689895 0.716024 0.730778 0.742551 0.789484 0.808427 0.826228 0.846261 0.865677 0.894145 0.898528 0.909124 0.920953 0.928498 0.942943 0.952347 0.972127 0.984360 0.991775 1.004576 1.019058 1.021468 1.043280 1.069268 1.078834 1.082818 1.091653 1.102253 1.114220 1.129242 1.137577 1.147775 1.153338 1.167404 1.170554 1.187931 1.193821 1.200225 1.215386 1.228454 1.256444 1.272966 1.289405 1.315149 1.330607 1.336239 1.386882 1.402026 1.460479 1.480893 1.520389 1.548680 1.649684 22.328129 22.477158 22.540070 22.562543 22.582563 22.586960 22.609382 22.626865 22.644619 22.668351 22.682612 22.696146 22.701416 22.719241 22.729651 22.759465 22.779143 22.844864 31.529372 31.581814 22.044866 22.048736 15.953811 15.952424 15.957695 15.954708 15.957965 15.955094 15.957378 15.951963 15.957100 15.956590 15.954741 15.956216 15.957282 15.951703 15.955093 15.957020 15.957759 15.957493 1.802386 1.654486 1.501351 1.552859 1.534265 1.498928 1.476274 1.630623 1.567077 1.556897 1.494694 1.426935 1.447874 1.483720 1.543596 1.431225 1.396275 1.411280 1.370857 1.353968 1.238486 1.133056 1.141713 1.246831 1.230537 1.146162 1.296785 1.247209 1.208765 1.202455 1.092359 1.244123 1.153710 1.164013 1.239371 1.191407 1.296113 1.266940 1.266386 1.376226 1.135494 1.280544 1.222152 1.279825 1.313062 1.304116 1.416526 1.277782 1.172429 1.380185 1.334243 1.696986 1.408704 1.477514 1.528840 1.313579 1.687822 1.140061 1.155982 1.250768 1.153556 1.165884 1.220152 1.426413 1.327353 1.256252 1.174670 1.161161 1.243128 1.339894 1.148773 1.199400 1.120520 1.326183 1.167134 1.248727 1.509519 1.163346 1.372495 1.148482 1.357506 1.210356 1.456376 1.176790 1.373055 1.427951 1.472032 1.357134 1.158253 1.649029 1.328687 1.299102 1.441473 1.296247 1.447939 1.625636 1.258098 1.608630 1.439539 1.724834 1.449969 1.727062 1.785206 1.589516 1.669634 1.719800 1.616505 1.647086 1.720023 1.537269 1.639520 1.895190 1.845734 1.781401 1.756914 1.706632 2.028921 1.901737 2.169517 1.897524 2.067824 1.976385 2.227269 2.193933 2.148286 1.940584 2.061534 2.173634 2.167322 1.953453 2.215870 2.307037 2.342707 1.759995 2.104734 2.003210 1.982500 1.988540 2.144091 1.864986 2.323453 2.219428 2.113000 2.541194 2.223536 2.203305 1.897250 2.365733 2.082149 2.502712 2.292624 2.155021 2.732163 2.259792 2.425061 2.636270 2.340582 2.489044 2.872672 2.582894 2.826999 2.889477 2.778714 2.833527 2.897342 2.882963 2.604834 2.865662 2.915232 2.879658 2.847127 2.928627 2.865551 2.804777 2.721574 2.937784 2.636834 2.712725 3.070166 2.730245 2.836803 2.716000 2.665447 2.602250 2.775519 2.787430 2.702757 2.731459 2.695674 2.595205 2.795235 2.674658 2.798071 2.849717 2.904873 2.939243 3.011279 2.991959 3.137246 3.136147 2.933531 3.879561 3.095503 4.205448 57.409211 57.411381 57.405380 57.409320 57.402926 57.403072 57.406390 57.406016 57.404360 57.389674 57.395701 57.394475 57.403613 57.390251 57.390130 57.400589 57.391034 57.394005 80.071532 80.071020 8.032543998721D+02 PT5144.600S 2017-09-15T02:46:29.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 H H H H -0.038325 -0.436508 -0.070867 -0.363058 -0.329662 -0.451202 0.235797 -0.414928 0.633650 -0.432412 -0.098189 0.139116 -0.664461 0.186288 -0.726914 -0.840382 -0.426600 -0.382337 -0.268333 -0.226155 0.211247 0.267561 0.231688 0.217516 0.212840 0.205015 0.217055 0.235589 0.199407 0.306350 0.217536 0.222959 0.217077 0.221546 0.215066 0.219008 0.230255 0.203807 0.234130 0.235736 0.226838 0.227257 0.00000 -9.91769 -9.90724 -9.90397 -9.90362 -9.90198 -9.90030 -9.89989 -9.89895 -9.89509 -9.89253 -9.89241 -9.89067 -9.88892 -9.88201 -9.87541 -0.89607 -0.83337 -0.76372 -0.75462 -0.71521 -0.70351 -0.68224 -0.66414 -0.65332 -0.63901 -0.61468 -0.57544 -0.56953 -0.55760 -0.53645 -0.52729 -0.51047 -0.50155 -0.47513 -0.45461 -0.44395 -0.42408 -0.40969 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -14.03904 -13.98010 -9.93797 -9.93377 -9.92282 -9.91769 -9.90724 -9.90397 -9.90362 -9.90198 -9.90030 -9.89989 -9.89895 -9.89509 -9.89253 -9.89241 -9.89067 -9.88892 -9.88201 -9.87541 -0.89607 -0.83337 -0.76372 -0.75462 -0.71521 -0.70351 -0.68224 -0.66414 -0.65332 -0.63901 -0.61468 -0.57544 -0.56953 -0.55760 -0.53645 -0.52729 -0.51047 -0.50155 -0.47513 -0.45461 -0.44395 -0.42408 -0.40969 -0.40836 -0.40135 -0.39151 -0.38530 -0.38237 -0.37363 -0.37052 -0.36962 -0.36198 -0.35875 -0.34881 -0.34057 -0.32831 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-0.06646 0.00051 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 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 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 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 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 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|41 H 1S|2S|42 H 1S|2S 1.15945 0.83078 0.83269 0.77372 1.09297 0.99668 0.90522 0.27552 0.12895 0.05296 1.15910 0.83113 0.82082 0.74726 0.96893 0.99559 1.16163 0.14213 0.17791 0.46372 1.17434 0.81399 0.71979 0.61568 0.87615 0.87588 0.86056 0.10700 0.02119 -0.00157 1.17434 0.81390 0.71951 0.69325 0.87310 0.90569 0.81876 0.09263 0.22512 0.04272 1.17432 0.81397 0.71621 0.68119 0.88069 0.86856 0.87178 0.14057 0.10808 0.08040 1.17431 0.81412 0.72452 0.63676 0.88620 0.90429 0.86373 0.16354 0.15298 0.11180 1.17426 0.81373 0.73914 0.42381 0.90211 0.89796 0.82293 -0.16824 -0.09274 0.24020 1.17433 0.81417 0.73006 0.64130 0.90286 0.85840 0.86966 0.14075 0.13406 0.14179 1.17441 0.81387 0.76072 0.30972 0.88726 0.93779 0.75668 -0.27394 -0.17291 0.18806 1.17428 0.81420 0.72072 0.64554 0.92244 0.88162 0.85611 0.17728 0.12970 0.08757 1.17431 0.81370 0.74868 0.43655 0.85327 0.90461 0.83752 -0.02592 0.11030 0.23060 1.17429 0.81376 0.74616 0.48893 0.91643 0.90541 0.80753 -0.09036 -0.10063 0.22264 1.17428 0.81428 0.73369 0.70105 0.88085 0.88175 0.91734 0.17598 0.16672 0.20221 1.17433 0.81389 0.75955 0.32177 0.90141 0.86737 0.82070 -0.09416 0.03253 0.20216 1.17425 0.81435 0.72358 0.69235 0.91642 0.88579 0.89968 0.23398 0.17411 0.20153 1.17434 0.81419 0.74237 0.66522 0.93003 0.92488 0.78106 0.33001 0.13924 0.31737 1.17436 0.81400 0.74919 0.55891 0.91831 0.93029 0.76806 0.06772 0.17986 0.25069 1.17432 0.81414 0.74457 0.53798 0.90317 0.93230 0.79830 0.05051 0.15058 0.26208 1.17439 0.81415 0.75089 0.52960 0.91794 0.91563 0.77526 0.05427 0.07471 0.25909 1.17441 0.81417 0.75368 0.53560 0.93271 0.90172 0.76606 0.12494 -0.03178 0.25010 0.51419 0.27739 0.51872 0.22773 0.51670 0.25893 0.51351 0.27416 0.51352 0.28139 0.51166 0.28170 0.51643 0.27235 0.51390 0.26033 0.51423 0.29314 0.49372 0.20116 0.51383 0.27296 0.51325 0.26605 0.51001 0.27382 0.51234 0.27013 0.51073 0.27798 0.51104 0.27293 0.51285 0.25742 0.51564 0.28191 0.51644 0.25225 0.51516 0.25357 0.51632 0.26345 0.51610 0.26291 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 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 H H H H -0.048936 -0.468222 -0.063006 -0.359026 -0.335769 -0.432253 0.246833 -0.407376 0.618355 -0.409466 -0.083620 0.115834 -0.648147 0.200440 -0.716030 -0.818719 -0.411400 -0.367961 -0.265935 -0.221617 0.208416 0.253542 0.224360 0.212327 0.205085 0.206638 0.211219 0.225762 0.192632 0.305119 0.213208 0.220705 0.216171 0.217536 0.211283 0.216036 0.229733 0.202444 0.231308 0.231275 0.220228 0.220991 0.00000 -1.64224868e-02 -5.96764053e-01 -1.78667026e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0417 -1.5168 -0.4541 1.5839 -115.3979 -110.1679 -123.1837 -0.5543 -0.5880 1.7312 0.8519 6.0820 -6.9339 -0.5543 -0.5880 1.7312 40.7828 -37.5131 -10.7236 36.8362 -19.3098 -0.9778 -8.6122 3.7732 -6.8965 3.4155 -3634.7694 -1598.6836 -1362.5450 8.1685 24.6792 -25.9637 18.9782 44.4624 -28.0894 -889.5385 -929.6024 -534.4348 19.4844 7.4862 -18.2437 0 -807.507282 2.652E-9 2.956E-5 0.6333932,4.5217992,-5.1551924,-0.4121425,-0.4371624,1.2870698 C01 [X(C18H22N2)] -0.0164225 -0.5967641 -0.178667 @ 0.000081381 -0.000033828 0.000016508 -0.000038458 -0.000023736 0.000009237 0.000012402 -0.000023248 0.000045966 -0.000106108 0.000058139 -0.000118293 0.000040748 0.000036075 -0.000069180 -0.000028401 -0.000020852 0.000045535 0.000019891 -0.000053741 0.000020591 -0.000003281 0.000080845 0.000046998 -0.000031587 -0.000049438 0.000024601 -0.000012941 0.000012336 0.000008047 0.000037772 0.000012982 -0.000039897 -0.000037833 0.000041043 0.000014532 -0.000099356 0.000017563 0.000040446 0.000086827 0.000016751 0.000002666 -0.000003824 -0.000036594 0.000026203 -0.000001187 0.000015384 -0.000018678 0.000008102 -0.000011810 -0.000002056 -0.000032273 -0.000001279 -0.000010899 -0.000020183 0.000011019 0.000008347 0.000017303 0.000002733 -0.000001214 -0.000009611 0.000003243 -0.000010272 0.000021484 0.000004512 0.000031245 -0.000013509 -0.000018170 0.000000125 -0.000001144 0.000004334 0.000011817 0.000010096 0.000006189 -0.000020999 0.000022899 -0.000021402 -0.000006798 0.000003592 -0.000000566 -0.000011737 0.000004027 -0.000011927 -0.000009713 -0.000001476 -0.000021800 -0.000002351 0.000011995 0.000000175 -0.000021492 0.000014489 -0.000005007 0.000021780 -0.000004761 0.000008728 0.000005846 0.000031232 -0.000001158 -0.000005017 0.000001240 0.000001917 -0.000010634 -0.000010092 -0.000004585 -0.000003824 -0.000003415 -0.000023559 -0.000003045 0.000002370 -0.000000801 -0.000009671 0.000018594 -0.000001039 -0.000018735 -0.000002607 0.000005534 0.000009843 0.000006580 0.000004620 -0.000006706 0.000005349 0.000007105 0.000008019 0.000003674 0.000013315 0.000002862 244.2059999999999 AuxInfo=1/0/N:15,16,13,10,19,20,17,18,6,8,9,3,5,12,14,7,11,4,2,1/CRV:2.3,5.3,6.3,7.3,8.3,11.3,14.3,15.3,16.3,17.3/rA:42NNCCCCC3CC3CC3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s4;s1s6;s5;s3;s2s7s9;s7;s1;s2s12;s10;s9;s12;s14;s17;s18s19;s3;s4;s5;s6;s6;s8;s8;s10;s10;s2;s13;s13;s13;s15;s15;s15;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000176932 EM64L-G09RevD.01 15-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H22N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.2059999999999 0 1 AuxInfo=1/0/N:15,16,13,10,19,20,17,18,6,8,9,3,5,12,14,7,11,4,2,1/CRV:2.3,5.3,6.3,7.3,8.3,11.3,14.3,15.3,16.3,17.3/rA:42NNCCCCC3CC3CC3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s4;s1s6;s5;s3;s2s7s9;s7;s1;s2s12;s10;s9;s12;s14;s17;s18s19;s3;s4;s5;s6;s6;s8;s8;s10;s10;s2;s13;s13;s13;s15;s15;s15;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7554.inp" -scrdir="/scratch/" chk=000176932-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000176932 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 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 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 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 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 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 (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| 0.000259 0.000053 0.017174 0.004329 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.543054e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1598.1256129637 244 568 244 72 72 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 42 42 42 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 0 244.2059999999999 AuxInfo=1/0/N:15,16,13,10,19,20,17,18,6,8,9,3,5,12,14,7,11,4,2,1/CRV:2.3,5.3,6.3,7.3,8.3,11.3,14.3,15.3,16.3,17.3/rA:42NNCCCCC3CC3CC3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s4;s1s6;s5;s3;s2s7s9;s7;s1;s2s12;s10;s9;s12;s14;s17;s18s19;s3;s4;s5;s6;s6;s8;s8;s10;s10;s2;s13;s13;s13;s15;s15;s15;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.518354 0.000000 2.479762 4.205923 0.000000 1.508497 3.728863 1.558164 0.000000 2.945196 3.871993 1.561145 2.513202 0.000000 2.499593 4.597949 2.524371 2.931168 1.560595 0.000000 2.529994 2.289220 2.502637 1.517601 2.892368 3.507185 0.000000 1.485433 4.357267 2.957557 2.490474 2.580845 1.543310 3.000796 0.000000 3.652091 2.562864 2.572564 3.007341 1.538742 2.564983 2.534708 3.160249 0.000000 3.885872 4.469345 1.547266 2.610831 2.588012 3.924221 3.120238 4.455343 3.138847 0.000000 3.370918 1.407291 2.845320 2.541566 2.516268 3.321685 1.405861 3.238828 1.460247 3.339229 0.000000 3.543062 2.292756 3.875441 2.706822 4.315962 4.852583 1.445619 4.099035 3.709131 4.240875 2.296703 0.000000 1.477869 5.027904 3.822434 2.494854 4.358059 3.824242 3.125681 2.455976 4.813259 5.067766 4.184785 3.576735 0.000000 4.622573 1.398733 4.703378 3.824298 4.759143 5.381719 2.325485 4.797992 3.704226 4.933201 2.288574 1.445854 4.757097 0.000000 4.449998 5.518146 2.594143 3.186069 3.978887 5.104881 3.895050 5.392356 4.594707 1.544578 4.510218 4.727520 5.376943 5.650148 0.000000 4.940520 3.071473 3.787120 4.373516 2.538454 3.408268 3.792340 4.218832 1.367056 4.116805 2.500217 4.783560 6.086053 4.425326 5.633977 0.000000 4.131746 3.626786 4.807341 3.452726 5.510239 5.930383 2.640877 4.973219 5.083742 5.113410 3.704669 1.421514 3.707791 2.467487 5.210935 6.199028 0.000000 5.871859 2.549902 6.082899 5.132475 6.165008 6.749686 3.677262 6.071247 5.045761 6.210018 3.673340 2.503396 5.772348 1.411762 6.788759 5.608248 2.885198 0.000000 5.469604 4.179850 6.140787 4.833841 6.742236 7.177066 3.851422 6.190626 6.110412 6.331034 4.662367 2.439155 4.917062 2.801952 6.403479 7.075486 1.407892 2.472173 0.000000 6.206473 3.765235 6.676794 5.522306 7.016893 7.526168 4.250718 6.656886 6.094607 6.799047 4.649716 2.836430 5.818046 2.412574 7.097490 6.827151 2.468731 1.410221 1.427180 0.000000 2.576743 5.271224 1.109222 2.149092 2.169583 2.653264 3.434284 3.150753 3.504543 2.168698 3.892658 4.766414 3.921329 5.716400 2.789086 4.638376 5.537307 7.085048 6.920280 7.586356 0.000000 2.101747 4.431876 2.196975 1.105965 3.487774 3.930242 2.169240 3.407072 4.011635 2.822405 3.410487 2.922920 2.630953 4.240896 2.814248 5.366041 3.237059 5.408375 4.632397 5.544553 2.517207 0.000000 3.925530 4.662462 2.189733 3.481956 1.107833 2.176680 3.907388 3.514339 2.152745 2.783068 3.396436 5.312834 5.379155 5.664650 4.205762 2.644589 6.519417 7.051738 7.737752 7.965278 2.523520 4.344809 0.000000 2.808391 5.624747 2.767786 3.379802 2.173522 1.107503 4.296692 2.171035 3.497752 4.148140 4.292218 5.669362 4.137292 6.345102 5.157845 4.297061 6.630445 7.725422 7.944667 8.419490 2.433029 4.200297 2.433890 0.000000 3.445421 4.811443 3.498238 3.911552 2.202758 1.106336 4.207305 2.176035 2.770035 4.767573 3.710218 5.468547 4.624830 5.757232 6.066336 3.193934 6.633524 7.070143 7.784844 7.972224 3.695980 4.958815 2.546200 1.790399 0.000000 2.164780 3.615149 3.496245 2.840774 2.935223 2.188800 2.751164 1.118239 2.934596 4.840822 2.758884 3.624882 2.756066 4.069314 5.868905 3.879672 4.596931 5.265581 5.662604 5.942877 3.966478 3.804520 3.928990 3.090124 2.450874 0.000000 2.105448 5.339589 3.901921 3.427010 3.525656 2.178377 4.028280 1.106626 4.185982 5.437812 4.305725 5.000941 2.648553 5.716255 6.283820 5.126359 5.725183 6.911030 6.900675 7.417598 3.863356 4.198248 4.326299 2.440743 2.552567 1.787809 0.000000 4.280316 3.689284 2.189614 2.872869 2.859691 4.309430 2.802956 4.743315 2.821676 1.106739 2.795725 3.728503 5.349610 4.177180 2.179814 3.689567 4.705485 5.386916 5.781809 6.069113 3.091455 3.162366 3.150821 4.772164 5.023180 4.876990 5.809711 0.000000 4.636482 5.131956 2.160495 3.537861 2.745697 4.131554 4.056948 4.990216 3.415310 1.109651 4.000837 5.241587 5.939808 5.790872 2.174923 4.110113 6.191845 7.075895 7.387539 7.770584 2.510777 3.844666 2.477934 4.221206 4.848577 5.433715 5.921881 1.773114 0.000000 5.380758 1.017169 4.939070 4.647196 4.368012 5.100455 3.266897 5.022908 2.887441 5.124185 2.160561 3.276916 5.939284 2.154333 6.273418 2.921771 4.554428 2.911638 4.935813 4.276851 6.008002 5.402393 5.009813 6.160054 5.118568 4.214097 5.965417 4.281781 5.637204 0.000000 2.120276 5.537908 4.060561 2.698229 4.930092 4.615351 3.461524 3.409010 5.444924 5.093478 4.723416 3.736981 1.105495 5.083401 5.077443 6.778064 3.530810 6.014646 4.746374 5.852168 4.076654 2.356316 5.908203 4.810725 5.523378 3.772907 3.649522 5.424637 6.035340 6.512080 0.000000 2.116827 5.915131 4.577534 3.438036 4.956460 4.100895 4.139939 2.695667 5.531554 5.935056 5.062693 4.616938 1.105673 5.711399 6.259775 6.733375 4.716549 6.686432 5.837525 6.721334 4.491743 3.611336 5.913625 4.255150 4.791890 3.103842 2.409645 6.305545 6.718276 6.766925 1.787894 0.000000 2.183949 4.473303 4.319527 2.873113 4.684036 4.238504 2.928055 2.788829 4.782247 5.466946 3.912343 3.010885 1.116239 4.045872 5.874444 5.982722 3.100087 4.918868 4.146126 4.939073 4.658519 3.105354 5.771472 4.782967 4.886501 2.621630 3.070111 5.529006 6.390525 5.358746 1.799008 1.797489 0.000000 4.241273 5.285762 2.926946 2.939810 4.388450 5.390845 3.532769 5.365969 4.837229 2.207821 4.414463 4.093595 4.899346 5.148902 1.105485 5.987415 4.338042 6.182274 5.497216 6.310285 3.230822 2.277683 4.849108 5.547330 6.388520 5.750128 6.248216 2.528995 3.107306 6.134762 4.455919 5.852379 5.309591 0.000000 4.483528 6.359007 2.827382 3.500286 4.256943 5.161234 4.537484 5.481508 5.174389 2.201460 5.227425 5.465465 5.419330 6.504343 1.106859 6.241672 5.870846 7.684833 7.134005 7.941133 2.567130 3.057074 4.400895 4.980054 6.174010 6.140268 6.237560 3.108075 2.568800 7.139053 5.061781 6.167150 6.098935 1.787797 0.000000 5.532224 6.058228 3.545387 4.212945 4.774406 6.031893 4.718655 6.419394 5.243056 2.196585 5.190745 5.423442 6.444484 6.200684 1.105578 6.122333 5.879646 7.240955 6.944945 7.554763 3.778448 3.844967 4.845110 6.095691 6.930512 6.839043 7.340897 2.543357 2.484917 6.725187 6.114614 7.350621 6.884503 1.779935 1.787338 0.000000 5.466807 4.165135 4.151699 5.007872 2.763868 3.526325 4.679886 4.643721 2.147232 4.467248 3.490728 5.785715 6.726922 5.509963 6.010645 1.095062 7.187088 6.702985 8.123240 7.915776 4.821463 6.003230 2.445598 4.226824 3.147961 4.480323 5.443438 4.221131 4.197901 3.985824 7.436449 7.280389 6.749230 6.525954 6.499042 6.456573 0.000000 5.685752 2.836975 4.686430 5.073905 3.557940 4.360789 4.203741 4.965105 2.170247 4.890871 2.803685 4.913868 6.681617 4.233069 6.351232 1.097102 6.326498 5.220326 7.009689 6.543347 5.616459 6.028855 3.731468 5.315838 4.071630 4.418318 5.860021 4.265626 4.952102 2.336310 7.379702 7.362874 6.409555 6.608729 7.067448 6.761357 1.858054 0.000000 3.860889 4.484164 4.724920 3.300494 5.653896 5.977192 2.986375 4.958849 5.520901 5.092005 4.273568 2.191413 3.274640 3.469439 4.944459 6.751799 1.095686 3.980822 2.178045 3.461730 5.267317 2.790106 6.655505 6.520147 6.800361 4.803588 5.616840 4.900462 6.197713 5.462274 2.803584 4.257290 2.908756 3.988042 5.442791 5.681535 7.664648 7.026613 0.000000 6.745374 2.893900 6.834384 6.019063 6.734427 7.344742 4.517678 6.773941 5.453995 6.907525 4.221015 3.501418 6.718929 2.194866 7.596271 5.765983 3.981005 1.095824 3.467722 2.185032 7.877554 6.386062 7.545066 8.372724 7.530430 5.885845 7.607531 6.004776 7.679349 2.867492 7.040197 7.591553 5.840791 7.070959 8.533899 7.977692 6.843642 5.180521 5.076603 0.000000 6.145739 5.274612 6.950809 5.591181 7.671942 8.052311 4.786826 6.985678 7.139326 7.122575 5.705225 3.434570 5.410978 3.897361 7.005748 8.145254 2.171218 3.452976 1.095655 2.181753 7.642547 5.226130 8.674242 8.753786 8.708236 6.523856 7.614803 6.641566 8.204728 6.026560 5.074055 6.258977 4.684962 6.014136 7.670528 7.521577 9.182299 8.102301 2.506267 4.358012 0.000000 7.267480 4.695540 7.766698 6.612759 8.090327 8.590893 5.344824 7.698633 7.114465 7.840261 5.686127 3.932035 6.797016 3.410655 8.091067 7.764229 3.451480 2.169900 2.184209 1.095823 8.677635 6.599261 9.026215 9.497666 8.998846 6.945560 8.421618 7.074961 8.801100 5.068073 6.800915 7.654606 5.878146 7.277505 8.950788 8.487352 8.858184 7.387005 4.353508 2.510698 2.497768 0.000000 C18H22N2 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 0 244.2059999999999 AuxInfo=1/0/N:15,16,13,10,19,20,17,18,6,8,9,3,5,12,14,7,11,4,2,1/CRV:2.3,5.3,6.3,7.3,8.3,11.3,14.3,15.3,16.3,17.3/rA:42NNCCCCC3CC3CC3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s4;s1s6;s5;s3;s2s7s9;s7;s1;s2s12;s10;s9;s12;s14;s17;s18s19;s3;s4;s5;s6;s6;s8;s8;s10;s10;s2;s13;s13;s13;s15;s15;s15;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5078241 0.2814006 0.2606447 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= 13530 NPrTT= 68382 LenC2= 12568 LenP2D= 41002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.01D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 241 241 241 241 241 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -807.166000026144 -807.291287309111 -0.125287282968 -807.449102664070 -0.157815354959 -807.438233720897 0.010868943173 -807.504440091937 -0.066206371040 -807.506639145183 -0.002199053246 -807.506947723469 -0.000308578286 -807.507017925818 -0.000070202349 -807.507022416479 -0.000004490661 -807.507309969019 -0.000287552540 -807.507315315020 -0.000005346001 -807.507314775705 0.000000539314 -807.507315443537 -0.000000667832 -807.507315452703 -0.000000009166 -807.507315453472 -0.000000000769 -807.507315453755 -0.000000000283 -807.507315453776 -0.000000000021 -807.507315453766 0.000000000010 -807.507315454 18 8.032542313878e+02 -5.071323914628e+03 1.862436754823e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200578 IEndB= 200578 NGot= 402653184 MDV= 402529027 LenX= 402529027 LenY= 402469050 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652516 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= 850000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 6.25D+02 1.50D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 1.47D+02 2.01D+00. 126 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 6.06D-01 5.74D-02. 126 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 1.75D-04 9.77D-04. 67 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 2.73D-08 1.04D-05. 5 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 1.55D-12 8.78D-08. 2 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 1.60D-15 3.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 578 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.502 29.078 223.967 -8.091 -5.499 144.828 505.736 98.500 507.543 -20.488 -25.725 222.524 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7240.100S 2017-09-15T03:17:51.000+02:00 -14.03904 -13.98011 -9.93796 -9.93377 -9.92283 -9.91769 -9.90725 -9.90397 -9.90362 -9.90197 -9.90030 -9.89989 -9.89895 -9.89509 -9.89254 -9.89240 -9.89068 -9.88893 -9.88201 -9.87542 -0.89607 -0.83338 -0.76371 -0.75462 -0.71521 -0.70351 -0.68224 -0.66414 -0.65332 -0.63901 -0.61468 -0.57544 -0.56952 -0.55760 -0.53644 -0.52729 -0.51047 -0.50155 -0.47513 -0.45461 -0.44395 -0.42408 -0.40969 -0.40836 -0.40135 -0.39151 -0.38530 -0.38237 -0.37363 -0.37052 -0.36962 -0.36198 -0.35875 -0.34881 -0.34057 -0.32831 -0.32259 -0.31328 -0.31214 -0.30613 -0.30114 -0.29615 -0.29272 -0.28218 -0.27067 -0.26683 -0.25605 -0.24375 -0.23472 -0.19172 -0.17585 -0.15324 -0.06530 -0.01856 -0.00286 0.04912 0.05519 0.08607 0.09061 0.09494 0.10498 0.11031 0.11268 0.11824 0.12102 0.12546 0.12903 0.13164 0.13593 0.13855 0.14633 0.15073 0.15244 0.15626 0.16601 0.17267 0.17497 0.17984 0.18051 0.18480 0.18996 0.19709 0.20081 0.20220 0.20592 0.21526 0.21747 0.22159 0.22752 0.22942 0.23807 0.24431 0.24835 0.25714 0.25958 0.26699 0.27148 0.27983 0.28569 0.28873 0.29286 0.29826 0.30453 0.31660 0.31915 0.32999 0.33374 0.34234 0.34875 0.35312 0.35626 0.36240 0.36601 0.37045 0.37231 0.38220 0.39003 0.39508 0.39760 0.40548 0.40957 0.41246 0.42201 0.43012 0.43576 0.43734 0.45642 0.46216 0.47310 0.48768 0.49159 0.49735 0.50500 0.51384 0.52334 0.54022 0.54595 0.55251 0.56556 0.57095 0.59238 0.59734 0.60494 0.61885 0.62762 0.63026 0.64967 0.65192 0.66845 0.68185 0.68826 0.68989 0.71602 0.73078 0.74254 0.78948 0.80841 0.82622 0.84626 0.86567 0.89414 0.89852 0.90912 0.92095 0.92850 0.94294 0.95235 0.97212 0.98435 0.99177 1.00459 1.01906 1.02146 1.04329 1.06927 1.07884 1.08281 1.09165 1.10224 1.11422 1.12925 1.13758 1.14777 1.15334 1.16740 1.17055 1.18792 1.19382 1.20022 1.21539 1.22846 1.25645 1.27297 1.28941 1.31515 1.33060 1.33624 1.38688 1.40202 1.46048 1.48090 1.52039 1.54868 1.64968 22.32813 22.47716 22.54007 22.56255 22.58256 22.58696 22.60938 22.62686 22.64462 22.66835 22.68261 22.69615 22.70141 22.71924 22.72965 22.75947 22.77915 22.84487 31.52937 31.58181 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 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 H H H H -0.049000 -0.468222 -0.062905 -0.359195 -0.335721 -0.432270 0.246893 -0.407410 0.618293 -0.409529 -0.083622 0.115942 -0.648112 0.200506 -0.716016 -0.818677 -0.411478 -0.367987 -0.265942 -0.221614 0.208424 0.253547 0.224330 0.212337 0.205083 0.206658 0.211246 0.225776 0.192651 0.305117 0.213195 0.220705 0.216169 0.217539 0.211292 0.216039 0.229727 0.202433 0.231314 0.231273 0.220228 0.220987 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 N N C C C C C C C C C C C C C C C C C C -0.049000 -0.163105 0.145518 -0.105648 -0.111390 -0.014850 0.246893 0.010494 0.618293 0.008897 -0.083622 0.115942 0.001955 0.200506 -0.071146 -0.386517 -0.180164 -0.136714 -0.045714 -0.000628 0.00000 1.37255789e-02 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