Gaussian 09 GINC-KIMIK2121 CBGUSER 000111134 EM64L-G09RevD.01 9-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 212.1658999999999 0 1 AuxInfo=1/0/N:5,6,7,8,9,10,11,12,13,14,15,16,17,3,1,4,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,16)(15,17)/CRV:12.3,13.3,14.2,16.2/rA:45NNN2N2CCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s3s14;s2s4s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s1;s1;s2;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14548.inp" -scrdir="/scratch/" chk=000111134.chk nprocshared=8 mem=21GB #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 000111134 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 40 41 17 42 43 16 44 17 45 6 7 18 19 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 13 30 31 14 32 33 15 34 35 16 36 37 17 38 39 1.3702 1.0143 1.0146 1.37 1.0143 1.0146 1.2976 1.0259 1.2976 1.0251 1.5302 1.5324 1.0968 1.0969 1.5324 1.0967 1.0968 1.5321 1.0975 1.0976 1.5327 1.0975 1.0974 1.5305 1.097 1.097 1.5318 1.0968 1.0969 1.532 1.0964 1.0964 1.529 1.097 1.0972 1.5285 1.0973 1.0973 1.517 1.0966 1.0965 1.517 1.0967 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 40 17 17 42 16 17 6 6 6 7 7 18 5 5 5 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 9 9 9 13 13 30 10 10 10 14 14 32 11 11 11 15 15 34 12 12 12 16 16 36 13 13 13 17 17 38 1 1 3 2 2 4 1 1 1 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 40 41 41 42 43 43 44 45 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 16 36 37 36 37 37 17 38 39 38 39 39 3 14 14 4 15 15 121.1642 121.8219 117.0129 120.9923 121.9112 117.0952 108.7351 110.9345 113.3218 109.3063 109.2239 109.0394 108.9529 106.7883 113.3239 109.3025 109.2427 109.0312 108.9463 106.7859 115.7703 108.7261 108.4688 108.5542 108.5955 106.325 115.8529 108.4601 108.7062 108.5726 108.5266 106.3145 113.4767 108.6868 109.0355 109.4791 109.1945 106.748 113.4411 109.1324 108.7701 109.1161 109.3789 106.7877 111.1684 109.5309 109.6413 109.7901 109.3997 107.2256 112.6058 109.5347 109.3996 109.569 109.2138 106.3211 112.6551 109.6505 109.437 109.2868 109.2977 106.3136 112.217 109.8801 110.0638 108.5829 108.7252 107.2295 112.1131 109.816 110.088 108.4682 109.3043 106.8997 124.3917 117.6145 117.9933 124.4159 117.6085 117.9747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 40 41 41 42 42 43 43 44 44 45 45 7 7 7 18 18 18 19 19 19 6 6 6 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 11 11 11 34 34 34 35 35 35 12 12 36 36 37 37 13 13 38 38 39 39 1 1 1 1 2 2 2 2 3 3 4 4 5 5 5 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 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 16 16 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 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 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 14 3 14 4 15 4 15 1 14 2 15 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 14 32 33 14 32 33 14 32 33 15 34 35 15 34 35 15 34 35 16 36 37 16 36 37 16 36 37 17 38 39 17 38 39 17 38 39 1 3 1 3 1 3 2 4 2 4 2 4 -0.1435 -179.8692 -179.7693 0.505 0.1646 179.8077 -179.424 0.2191 0.1489 179.8736 179.5231 -0.1188 179.6601 -58.5192 57.9915 -58.5072 63.3135 179.8243 57.9979 179.8187 -63.6706 -179.0795 -56.6169 58.6055 58.9387 -178.5986 -63.3763 -57.2658 65.1969 -179.5808 -179.1221 58.5419 -56.6529 58.9056 -63.4304 -178.6252 -57.2877 -179.6237 65.1815 -177.3549 60.593 -55.4146 60.0914 -61.9607 -177.9683 -55.1071 -177.1593 66.8332 -177.4503 -55.5643 60.5895 -55.1738 66.7122 -177.1341 59.9856 -178.1284 -61.9746 -176.3873 62.1056 -55.2962 -54.7768 -176.2839 66.3143 61.7609 -59.7462 -177.148 -176.3492 61.4623 -54.7102 61.7557 -60.4328 -176.6053 -54.7286 -176.9172 66.9104 -178.8875 59.1688 -57.0818 -57.5319 -179.4757 64.2737 59.8797 -62.064 -178.3146 179.1432 -59.9435 57.9213 -58.6876 62.2256 -179.9095 57.3988 178.312 -63.8231 177.3954 56.7406 -60.6974 -60.4554 178.8897 61.4517 55.5109 -65.1439 177.4181 -90.0187 90.2376 148.3233 -31.4204 31.9691 -147.7746 -89.9808 89.6858 31.4514 -148.8821 147.6654 -32.668 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 270 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 45 45 45 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= 12561 NPrTT= 61866 LenC2= 8961 LenP2D= 27961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.08D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00066 0.00241 0.00299 0.00338 0.00342 0.00350 0.00358 0.00361 0.00373 0.00406 0.00499 0.01441 0.01952 0.02076 0.02102 0.02338 0.02670 0.03415 0.03439 0.03444 0.03446 0.03449 0.03453 0.03469 0.03514 0.03550 0.03773 0.03966 0.04126 0.04316 0.04788 0.04797 0.04799 0.04803 0.04806 0.04814 0.04815 0.04832 0.04902 0.05476 0.05585 0.08200 0.08341 0.08415 0.08431 0.08433 0.08450 0.08453 0.08457 0.08473 0.09282 0.09617 0.12196 0.12231 0.12257 0.12277 0.12281 0.12292 0.12297 0.12305 0.12350 0.12882 0.13249 0.14920 0.16009 0.16013 0.16028 0.16063 0.18250 0.21459 0.21594 0.21894 0.21909 0.21913 0.21925 0.22009 0.22088 0.22159 0.22391 0.22711 0.24623 0.24936 0.25950 0.26731 0.29166 0.29203 0.29212 0.29230 0.29290 0.29329 0.29379 0.29421 0.29667 0.29869 0.30931 0.31729 0.33953 0.33964 0.33964 0.33968 0.33982 0.33993 0.34001 0.34016 0.34023 0.34025 0.34030 0.34034 0.34037 0.34040 0.34045 0.34066 0.34073 0.34082 0.34097 0.34345 0.34592 0.35385 0.43707 0.44227 0.45223 0.45261 0.45271 0.45401 0.49343 0.52745 0.67681 0.71559 RFO step: Lambda=-1.39933765D-08. 1 2 3 0.00325727 0.00000860 0.00000000 0.00000503 0.00000002 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.64860 1.92411 1.92332 2.62738 1.92433 1.91784 2.48871 1.97289 2.49080 1.96012 2.92006 2.92002 2.09825 2.09809 2.92046 2.09786 2.09820 2.92002 2.09834 2.09811 2.92012 2.09754 2.09847 2.92008 2.09767 2.09820 2.92001 2.09683 2.09845 2.91908 2.09852 2.09842 2.93237 2.09334 2.09820 2.93497 2.09392 2.09471 2.87923 2.08285 2.09688 2.89595 2.09537 2.09106 2.11088 2.11192 2.05953 2.06312 2.12773 2.09165 1.97530 1.94819 1.97794 1.90761 1.90657 1.90591 1.90812 1.85358 1.97848 1.90813 1.90612 1.90506 1.90820 1.85370 1.97819 1.90788 1.90532 1.90657 1.90816 1.85357 1.97655 1.90595 1.90777 1.90710 1.90819 1.85430 1.97746 1.90658 1.90723 1.90797 1.90688 1.85362 1.97608 1.90898 1.90710 1.90294 1.91029 1.85450 1.97379 1.90560 1.90736 1.91097 1.90791 1.85439 1.95852 1.91240 1.90195 1.90104 1.93034 1.85680 1.96612 1.91138 1.91109 1.90464 1.91009 1.85733 1.99060 1.91391 1.90849 1.85515 1.91452 1.87746 1.96095 1.90539 1.90558 1.93148 1.89469 1.86299 2.20350 2.00339 2.07629 2.07319 2.00711 2.20209 -0.02129 3.12102 -3.11760 0.02472 -0.00466 3.09689 3.09698 -0.08466 0.00603 -3.13631 3.13361 0.03697 -3.08670 -0.95708 1.06430 -0.95675 1.17287 -3.08893 1.06445 -3.08912 -1.06773 -3.10144 -0.97026 1.05039 1.05085 -3.10115 -1.08051 -0.97027 1.16092 -3.10162 -3.09638 1.05748 -0.96433 1.05548 -1.07385 -3.09565 -0.96535 -3.09468 1.16670 -3.10770 1.04395 -0.97710 1.04357 -1.08797 -3.10901 -0.97794 -3.10947 1.15267 -3.09390 -0.96802 1.05534 -0.96521 1.16067 -3.09916 1.05747 -3.09984 -1.07648 -3.12112 1.02989 -0.99160 -0.99036 -3.12253 1.13916 1.03126 -1.10091 -3.12240 -3.11574 1.05336 -0.97177 1.03819 -1.07590 -3.10103 -0.98358 -3.09766 1.16040 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0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00005 0.00003 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00001 0.00009 0.00000 0.00000 0.00003 -0.00007 -0.00004 -0.00005 0.00003 -0.00001 0.00006 -0.00001 -0.00002 -0.00001 0.00004 -0.00003 0.00000 0.00007 -0.00007 0.00028 0.00033 -0.00009 -0.00005 -0.00006 0.00000 0.00002 0.00008 -0.00006 -0.00010 0.00007 0.00000 -0.00016 -0.00016 -0.00018 -0.00015 -0.00015 -0.00016 -0.00017 -0.00017 -0.00018 -0.00015 -0.00014 -0.00014 -0.00016 -0.00015 -0.00015 -0.00015 -0.00014 -0.00014 0.00009 0.00009 0.00009 0.00009 0.00009 0.00009 0.00010 0.00009 0.00009 -0.00028 -0.00029 -0.00028 -0.00029 -0.00031 -0.00030 -0.00028 -0.00030 -0.00029 0.00026 0.00024 0.00025 0.00027 0.00025 0.00026 0.00026 0.00024 0.00025 -0.00029 -0.00027 -0.00029 -0.00027 -0.00025 -0.00027 -0.00028 -0.00026 -0.00027 0.00030 0.00025 0.00027 0.00030 0.00025 0.00027 0.00032 0.00026 0.00028 -0.00018 -0.00021 -0.00020 -0.00019 -0.00022 -0.00021 -0.00018 -0.00022 -0.00021 0.00011 0.00020 0.00014 0.00015 0.00024 0.00018 0.00017 0.00026 0.00020 -0.00033 -0.00039 -0.00037 -0.00032 -0.00038 -0.00037 -0.00032 -0.00038 -0.00036 0.00104 0.00108 0.00097 0.00100 0.00104 0.00108 -0.00272 -0.00265 -0.00267 -0.00261 -0.00267 -0.00260 -0.00001 0.00001 0.00000 -0.00010 0.00001 0.00000 0.00004 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00004 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00009 -0.00003 0.00003 -0.00001 0.00012 -0.00008 0.00013 0.00001 -0.00009 -0.00004 -0.00003 -0.00007 0.00001 0.00002 0.00004 0.00001 0.00000 0.00007 -0.00004 0.00000 -0.00003 0.00002 -0.00003 0.00008 -0.00004 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00007 0.00005 0.00001 -0.00001 0.00003 0.00001 0.00003 0.00001 0.00001 -0.00008 0.00004 -0.00001 0.00003 0.00001 -0.00003 -0.00002 0.00000 0.00002 -0.00004 -0.00005 0.00009 0.00003 -0.00004 0.00000 -0.00003 -0.00004 0.00003 0.00006 -0.00005 0.00003 -0.00002 0.00002 -0.00004 -0.00003 0.00009 -0.00001 -0.00011 0.00003 -0.00003 0.00021 -0.00009 0.00000 -0.00006 0.00009 -0.00003 0.00009 0.00017 -0.00026 -0.00029 -0.00042 -0.00092 -0.00106 -0.00022 -0.00014 0.00103 0.00111 -0.00015 -0.00001 0.00030 0.00019 -0.00068 -0.00070 -0.00076 -0.00067 -0.00069 -0.00075 -0.00066 -0.00067 -0.00073 -0.00107 -0.00106 -0.00109 -0.00106 -0.00105 -0.00108 -0.00109 -0.00108 -0.00110 0.00016 0.00016 0.00017 0.00018 0.00018 0.00019 0.00022 0.00022 0.00023 -0.00068 -0.00065 -0.00069 -0.00067 -0.00064 -0.00068 -0.00065 -0.00061 -0.00065 0.00151 0.00143 0.00142 0.00151 0.00144 0.00143 0.00150 0.00142 0.00141 -0.00018 -0.00017 -0.00019 -0.00018 -0.00017 -0.00018 -0.00016 -0.00016 -0.00017 0.00114 0.00116 0.00114 0.00117 0.00119 0.00117 0.00121 0.00123 0.00120 -0.00040 -0.00042 -0.00045 -0.00038 -0.00041 -0.00044 -0.00038 -0.00040 -0.00043 0.00146 0.00141 0.00139 0.00139 0.00135 0.00132 0.00139 0.00135 0.00132 -0.00034 -0.00055 -0.00055 -0.00037 -0.00058 -0.00058 -0.00033 -0.00054 -0.00054 0.00025 0.00013 0.00027 0.00014 0.00026 0.00013 -0.00693 -0.00683 -0.00682 -0.00672 -0.00676 -0.00666 2.64858 1.92412 1.92332 2.62728 1.92434 1.91783 2.48875 1.97291 2.49081 1.96013 2.92006 2.92002 2.09826 2.09810 2.92045 2.09787 2.09823 2.92001 2.09836 2.09812 2.92013 2.09757 2.09847 2.92011 2.09768 2.09819 2.92002 2.09683 2.09846 2.91910 2.09852 2.09843 2.93241 2.09335 2.09819 2.93496 2.09392 2.09472 2.87920 2.08285 2.09688 2.89604 2.09535 2.09109 2.11087 2.11204 2.05945 2.06325 2.12773 2.09156 1.97525 1.94816 1.97786 1.90762 1.90659 1.90594 1.90812 1.85358 1.97855 1.90809 1.90612 1.90504 1.90822 1.85367 1.97826 1.90784 1.90532 1.90657 1.90814 1.85357 1.97653 1.90596 1.90779 1.90711 1.90819 1.85428 1.97739 1.90663 1.90724 1.90796 1.90691 1.85363 1.97611 1.90899 1.90711 1.90286 1.91034 1.85448 1.97382 1.90561 1.90733 1.91095 1.90791 1.85441 1.95848 1.91235 1.90204 1.90107 1.93031 1.85680 1.96610 1.91134 1.91112 1.90470 1.91005 1.85736 1.99058 1.91392 1.90845 1.85511 1.91461 1.87745 1.96084 1.90543 1.90555 1.93168 1.89460 1.86299 2.20344 2.00348 2.07626 2.07328 2.00729 2.20183 -0.02158 3.12060 -3.11852 0.02366 -0.00489 3.09675 3.09801 -0.08354 0.00588 -3.13632 3.13391 0.03716 -3.08738 -0.95778 1.06355 -0.95742 1.17218 -3.08968 1.06380 -3.08979 -1.06846 -3.10251 -0.97132 1.04930 1.04979 -3.10220 -1.08159 -0.97135 1.15984 -3.10273 -3.09622 1.05763 -0.96416 1.05566 -1.07367 -3.09547 -0.96512 -3.09446 1.16693 -3.10838 1.04330 -0.97779 1.04290 -1.08860 -3.10969 -0.97858 -3.11008 1.15202 -3.09239 -0.96659 1.05676 -0.96370 1.16211 -3.09773 1.05896 -3.09842 -1.07507 -3.12130 1.02972 -0.99178 -0.99054 -3.12270 1.13898 1.03110 -1.10106 -3.12257 -3.11460 1.05453 -0.97063 1.03936 -1.07470 -3.09986 -0.98237 -3.09643 1.16160 -3.13320 1.02693 -1.00347 -1.00402 -3.12708 1.12571 1.02080 -1.10226 -3.13266 -3.05366 -0.97577 1.07886 -0.93312 1.14476 -3.08379 1.10160 -3.10370 -1.04907 -3.11991 1.01353 -1.01714 -0.99309 3.14035 1.10967 1.03294 -1.11680 3.13571 -1.10674 2.03539 3.06551 -0.07555 1.04059 -2.10047 -1.56653 1.53169 0.56842 -2.61655 2.60758 -0.57738 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.017873 0.003257 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.315976e-07 Optimization completed on the basis of negligible forces. -- 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 1 1 1 2 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 40 41 17 42 43 16 44 17 45 6 7 18 19 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 13 30 31 14 32 33 15 34 35 16 36 37 17 38 39 1.4016 1.0182 1.0178 1.3904 1.0183 1.0149 1.317 1.044 1.3181 1.0373 1.5452 1.5452 1.1103 1.1103 1.5454 1.1101 1.1103 1.5452 1.1104 1.1103 1.5453 1.11 1.1105 1.5452 1.11 1.1103 1.5452 1.1096 1.1105 1.5447 1.1105 1.1104 1.5517 1.1077 1.1103 1.5531 1.1081 1.1085 1.5236 1.1022 1.1096 1.5325 1.1088 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 40 17 17 42 16 17 6 6 6 7 7 18 5 5 5 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 9 9 9 13 13 30 10 10 10 14 14 32 11 11 11 15 15 34 12 12 12 16 16 36 13 13 13 17 17 38 1 1 3 2 2 4 1 1 1 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 40 41 41 42 43 43 44 45 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 16 36 37 36 37 37 17 38 39 38 39 39 3 14 14 4 15 15 120.9447 121.004 118.0024 118.2082 121.9097 119.8427 113.1761 111.6229 113.3274 109.2978 109.2384 109.2004 109.327 106.2026 113.3585 109.3279 109.2128 109.152 109.3317 106.2092 113.3419 109.3137 109.1666 109.2387 109.3297 106.202 113.2477 109.2031 109.3072 109.2687 109.3311 106.2434 113.2999 109.2393 109.2765 109.3188 109.2564 106.2046 113.2212 109.3767 109.2686 109.0306 109.4517 106.2548 113.0898 109.1827 109.2838 109.4905 109.3154 106.2489 112.2147 109.5724 108.9735 108.9214 110.6005 106.3869 112.6506 109.5138 109.4974 109.128 109.4401 106.4172 114.0529 109.6588 109.3485 106.292 109.694 107.5707 112.3543 109.171 109.1817 110.6655 108.5579 106.7414 126.2515 114.786 118.9625 118.7853 114.9992 126.1703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 40 40 41 41 42 42 43 43 44 44 45 45 7 7 7 18 18 18 19 19 19 6 6 6 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 11 11 11 34 34 34 35 35 35 12 12 36 36 37 37 13 13 38 38 39 1 1 1 1 2 2 2 2 3 3 4 4 5 5 5 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 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 16 16 16 16 17 17 17 17 16 16 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 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 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 3 14 3 14 4 15 4 15 1 14 2 15 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 14 32 33 14 32 33 14 32 33 15 34 35 15 34 35 15 34 35 16 36 37 16 36 37 16 36 37 17 38 39 17 38 39 17 38 39 1 3 1 3 1 3 2 4 2 4 2 -1.2199 178.8215 -178.6253 1.4161 -0.2673 177.4386 177.4437 -4.8505 0.3454 -179.6976 179.5425 2.1183 -176.8548 -54.8367 60.98 -54.8177 67.2003 -176.9829 60.9886 -176.9933 -61.1766 -177.6995 -55.5917 60.1828 60.2091 -177.683 -61.9085 -55.5923 66.5156 -177.7099 -177.4094 60.5889 -55.2518 60.4746 -61.5271 -177.3678 -55.3103 -177.3121 66.8472 -178.0584 59.8138 -55.9836 59.792 -62.3358 -178.1333 -56.0316 -178.1594 66.0431 -177.2674 -55.4635 60.4663 -55.3023 66.5015 -177.5686 60.5884 -177.6078 -61.6779 -178.8271 59.0086 -56.8144 -56.7436 -178.9079 65.2691 59.0869 -63.0773 -178.9003 -178.5189 60.3532 -55.6781 59.4836 -61.6443 -177.6756 -56.3548 -177.4827 66.486 -179.4961 58.8634 -57.4685 -57.5042 -179.1447 64.5234 58.5088 -63.1317 -179.4636 -175.0451 -55.9886 61.7346 -53.5436 65.5129 -176.7639 63.0373 -177.9062 -60.183 -178.7381 58.1027 -58.2464 -56.879 179.9618 63.6127 59.202 -63.9572 179.6937 -63.4261 116.612 175.6252 -4.3367 59.6065 -120.3554 -89.3583 88.1508 32.9586 -149.5323 149.7905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.1658999999999 AuxInfo=1/0/N:5,6,7,8,9,10,11,12,13,14,15,16,17,3,1,4,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,16)(15,17)/CRV:12.3,13.3,14.2,16.2/rA:45NNN2N2CCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s3s14;s2s4s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s1;s1;s2;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 16.451730 0.000000 2.360013 16.334043 0.000000 16.290140 2.360091 16.506576 0.000000 8.239022 8.244253 8.263916 8.253473 0.000000 7.115340 9.576831 7.107219 9.567910 1.530196 0.000000 9.600136 7.070008 9.610518 7.054759 1.532361 2.558560 0.000000 5.733949 10.782965 5.745717 10.790263 2.558655 1.532438 3.930379 0.000000 10.805323 5.697549 10.842761 5.695820 2.595553 3.952095 1.532104 5.153834 0.000000 4.649892 12.140546 4.620746 12.130529 3.953486 2.597310 5.155486 1.532715 6.510592 0.000000 12.133346 4.636660 12.144260 4.626208 3.953479 5.118200 2.560838 6.467049 1.530460 7.715500 0.000000 3.306535 13.324329 3.262337 13.339457 5.119334 3.955672 6.468708 2.561968 7.714876 1.531824 9.018572 0.000000 13.311414 3.303956 13.361233 3.255233 5.121884 6.440098 3.909085 7.679882 2.526410 9.020034 1.532013 10.241112 0.000000 2.470946 14.663360 2.415166 14.648756 6.456135 5.143647 7.701214 3.921850 9.036084 2.546585 10.261636 1.529041 11.553293 0.000000 14.649057 2.470758 14.672682 2.414929 6.458139 7.664791 5.106728 8.996251 3.898616 10.261988 2.547013 11.553686 1.528488 12.807820 0.000000 1.370160 15.846463 1.297612 15.850328 7.646516 6.451266 8.985468 5.089268 10.241807 3.897129 11.540284 2.528525 12.767694 1.517015 14.078161 0.000000 15.828888 1.369994 15.874972 1.297571 7.647472 8.953504 6.406571 10.205828 5.052003 11.540094 3.895950 12.766767 2.526552 14.076637 1.517049 15.293512 0.000000 8.392004 8.164830 8.184908 8.439233 1.096793 2.157363 2.155836 2.788836 2.834945 4.235025 4.239471 5.220395 5.261375 6.631325 6.641547 7.715919 7.737374 0.000000 8.126393 8.409997 8.418854 8.185507 1.096863 2.156357 2.154774 2.783630 2.821075 4.222132 4.256904 5.228981 5.237258 6.607939 6.645720 7.704056 7.729437 1.760972 0.000000 7.479347 9.618396 7.168822 9.809525 2.157268 1.096732 2.788758 2.155751 4.234150 2.836522 5.219724 4.242442 6.620047 5.287279 7.736052 6.648801 9.081005 2.503412 3.060736 0.000000 7.186329 9.822805 7.440762 9.587393 2.156554 1.096803 2.783761 2.154711 4.221113 2.823101 5.228945 4.259237 6.596381 5.263754 7.734495 6.641147 9.069443 3.060941 2.503763 1.760847 0.000000 9.637391 7.418765 9.841717 7.103972 2.152324 2.765902 1.097506 4.197282 2.149877 5.253971 2.793176 6.641893 4.182430 7.762992 5.229724 9.105311 6.588339 3.055943 2.504753 3.088561 2.538996 0.000000 9.869655 7.124028 9.651491 7.379093 2.149062 2.777362 1.097595 4.206639 2.150476 5.275789 2.755202 6.643289 4.196385 7.794379 5.212435 9.124425 6.582611 2.489856 3.053042 2.556800 3.103347 1.756826 0.000000 5.953579 10.718278 5.631039 10.930043 2.776792 2.148935 4.206141 1.097484 5.273493 2.150634 6.640465 2.756039 7.769432 4.202219 9.124284 5.193115 10.269577 2.556191 3.102409 2.489952 3.052810 4.718996 4.382180 0.000000 5.591432 10.889304 5.982373 10.719564 2.765942 2.152072 4.197118 1.097421 5.251954 2.149991 6.639823 2.792647 7.738050 4.188145 9.113931 5.194578 10.247931 3.088768 2.538811 3.055619 2.504251 4.378145 4.719296 1.756548 0.000000 10.747011 5.915789 10.994144 5.561303 2.842052 4.249668 2.151181 5.295992 1.096951 6.698417 2.159924 7.816440 2.721428 9.168970 4.164029 10.313572 5.144679 3.192149 2.626109 4.771912 4.410253 2.476130 3.051252 5.488620 5.163954 0.000000 10.920276 5.568237 10.789096 5.936582 2.808702 4.240313 2.155723 5.271570 1.097013 6.692046 2.156324 7.784714 2.772833 9.168923 4.185464 10.297168 5.169068 2.604949 3.112065 4.439610 4.752082 3.054224 2.515150 5.160770 5.417410 1.760758 0.000000 5.174392 12.189193 4.712605 12.330510 4.244303 2.813406 5.276505 2.157356 6.695398 1.096813 7.789046 2.156365 9.159627 2.797536 10.322690 4.203186 11.650180 4.442526 4.755371 2.610065 3.117358 5.422886 5.166515 2.515775 3.055074 7.050074 6.838324 0.000000 4.705528 12.363780 5.086717 12.169255 4.253115 2.845371 5.299796 2.152730 6.700793 1.096867 7.819919 2.159777 9.158110 2.746680 10.344857 4.162649 11.657433 4.774599 4.413575 3.194669 2.630204 5.168253 5.492858 3.052069 2.477524 6.816309 7.049137 1.760984 0.000000 12.358757 4.690527 12.178815 5.110385 4.241252 5.255832 2.823259 6.649179 2.160212 7.816048 1.096450 9.153930 2.164885 10.348574 2.775179 11.657976 4.173987 4.404638 4.782436 5.126492 5.449369 3.178949 2.570581 6.748117 6.990333 3.064390 2.481847 7.736535 7.984350 0.000000 12.165602 5.161467 12.318803 4.735618 4.233280 5.212487 2.772300 6.629186 2.161606 7.770515 1.096428 9.138723 2.159882 10.298030 2.787485 11.628685 4.206394 4.759930 4.465728 5.356606 5.091406 2.555473 3.035104 6.972242 6.766034 2.531230 3.063141 7.866111 7.721600 1.765324 0.000000 3.723234 13.279877 3.070432 13.468228 5.251109 4.240218 6.646282 2.819420 7.809388 2.161883 9.148517 1.097019 10.319980 2.159877 11.658362 2.762827 12.827734 5.120810 5.441592 4.407264 4.782173 6.988339 6.748112 2.565492 3.170470 7.973687 7.725726 2.486623 3.065184 9.220969 9.393587 0.000000 3.079866 13.382163 3.652305 13.265278 5.203908 4.227476 6.621532 2.765312 7.759498 2.160284 9.128649 1.097192 10.264177 2.155460 11.629694 2.747322 12.779570 5.346844 5.081523 4.755569 4.461701 6.759877 6.966109 3.026510 2.546141 7.707628 7.850579 3.061583 2.531868 9.388629 9.234876 1.756068 0.000000 13.238869 3.737123 13.464754 3.066811 5.238473 6.603399 4.173234 7.756787 2.759248 9.130598 2.163701 10.296049 1.097250 11.630393 2.155954 12.801654 2.770154 5.462653 5.122994 6.953198 6.685519 4.326258 4.705363 7.906886 7.660072 2.497034 3.123152 9.395800 9.209838 3.070395 2.503413 10.429697 10.204396 0.000000 13.397454 3.066747 13.320079 3.623417 5.226990 6.624092 4.195446 7.756580 2.739374 9.154870 2.161018 10.292328 1.097313 11.660040 2.156140 12.811030 2.731643 5.136205 5.378464 6.768522 6.950231 4.712676 4.415334 7.691521 7.838061 3.009925 2.531462 9.276472 9.417748 2.520708 3.064857 10.256728 10.323667 1.756265 0.000000 3.310586 14.753105 2.547311 14.859692 6.679768 5.292196 7.823843 4.240126 9.214399 2.793966 10.360509 2.163506 11.708194 1.096568 12.901369 2.136360 14.213673 6.812104 6.999711 5.206954 5.455294 7.913961 7.762895 4.442033 4.747416 9.471427 9.324151 2.597252 3.079295 10.333105 10.409764 2.507682 3.064963 11.883864 11.804313 0.000000 2.585313 14.832225 3.247327 14.660843 6.630647 5.267686 7.787853 4.195062 9.158702 2.780947 10.327537 2.165770 11.644821 1.096474 12.859829 2.138122 14.155661 6.975238 6.712108 5.490653 5.157839 7.695001 7.938105 4.719642 4.347053 9.235345 9.417115 3.140458 2.527813 10.467718 10.249071 3.069735 2.515705 11.672473 11.850452 1.765500 0.000000 14.834048 2.578391 14.699859 3.248527 6.636425 7.754206 5.239834 9.126021 4.184717 10.334807 2.768654 11.657604 2.162340 12.874717 1.096749 14.172689 2.135046 6.748330 6.992556 7.670033 7.880439 5.439868 5.113447 9.202304 9.370597 4.696269 4.363797 10.279882 10.465547 2.544582 3.103777 11.714314 11.833113 3.064945 2.521841 12.876278 12.968883 0.000000 14.720779 3.315094 14.863040 2.564881 6.673704 7.771560 5.256246 9.156873 4.220650 10.348417 2.803592 11.692453 2.165580 12.882834 1.096461 14.196282 2.145564 7.023942 6.820019 7.872934 7.686034 5.147870 5.406187 9.410787 9.248329 4.398662 4.747176 10.426406 10.315903 3.130518 2.596347 11.895749 11.756953 2.501044 3.066974 12.987242 12.842792 1.761885 0.000000 1.014300 17.287881 2.635825 17.136338 9.114870 8.046811 10.510178 6.625606 11.672855 5.606687 13.031615 4.200966 14.173295 3.412368 15.536437 2.084350 16.684800 9.214769 8.965946 8.420593 8.153896 10.577617 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10.994467 2.582589 1.545440 3.964644 0.000000 10.642605 5.774748 11.157216 5.879716 2.582130 3.964626 1.545206 5.164675 0.000000 4.536292 12.216168 4.812057 12.321268 3.964120 2.580974 5.162889 1.545261 6.509356 0.000000 12.024262 4.671170 12.431458 4.776601 3.964489 5.163461 2.581535 6.509780 1.545241 7.744424 0.000000 3.088935 13.428098 3.550174 13.565288 5.162968 3.962754 6.507808 2.580383 7.745028 1.545204 9.073469 0.000000 13.208204 3.310390 13.720703 3.393094 5.160099 6.506703 3.961765 7.742569 2.578004 9.071800 1.544712 10.322867 0.000000 2.465025 14.766162 2.449313 14.875872 6.501968 5.151556 7.733367 3.958907 9.066853 2.570728 10.314876 1.551741 11.635621 0.000000 14.576996 2.466256 14.998022 2.543628 6.507499 7.741411 5.159517 9.073065 3.963046 10.322381 2.578017 11.643545 1.553120 12.892831 0.000000 1.401576 15.991048 1.316969 16.142729 7.741098 6.492536 9.060389 5.159056 10.322695 3.943175 11.634302 2.580034 12.900155 1.523622 14.208275 0.000000 15.763366 1.390351 16.275036 1.318073 7.723483 9.052966 6.486965 10.305956 5.141369 11.625267 3.941894 12.886235 2.563421 14.192064 1.532473 15.463258 0.000000 8.152303 8.232833 8.564116 8.605495 1.110347 2.180512 2.179229 2.788009 2.828011 4.250105 4.253086 5.256491 5.293004 6.677991 6.691140 7.795642 7.820029 0.000000 8.014957 8.459540 8.836603 8.341303 1.110263 2.179680 2.180809 2.835274 2.793871 4.254137 4.251428 5.307893 5.262981 6.690588 6.684377 7.863997 7.787794 1.775817 0.000000 7.325355 9.708432 7.313385 10.004306 2.180747 1.110139 2.787811 2.178651 4.249120 2.827777 5.258821 4.247273 6.679522 5.281115 7.798933 6.649175 9.175202 2.557612 3.095318 0.000000 7.107837 9.937274 7.580637 9.816348 2.179391 1.110322 2.834103 2.181117 4.255250 2.790243 5.305072 4.251941 6.692675 5.250666 7.841323 6.674242 9.188252 3.095042 2.514080 1.775775 0.000000 9.601316 7.489705 10.058391 7.310195 2.180736 2.793442 1.110396 4.256951 2.179762 5.264878 2.824543 6.692448 4.253539 7.797684 5.288949 9.195177 6.667682 3.095324 2.553185 3.067098 2.590575 0.000000 9.738416 7.188945 9.852150 7.568855 2.178733 2.826988 1.110270 4.245670 2.180848 5.296030 2.796505 6.677943 4.247811 7.821755 5.264500 9.166282 6.664837 2.517705 3.094957 2.576832 3.198606 1.775855 0.000000 5.681434 10.806250 6.000627 11.141418 2.831461 2.179190 4.248584 1.109972 5.301094 2.179884 6.685622 2.788333 7.836816 4.245222 9.201691 5.253198 10.381397 2.581549 3.205026 2.514920 3.095188 4.785488 4.403710 0.000000 5.426291 10.968767 6.364710 10.930459 2.791570 2.180904 4.255442 1.110461 5.265640 2.181057 6.691435 2.830905 7.807437 4.257814 9.204147 5.324606 10.352414 3.063095 2.589367 3.094783 2.555715 4.484406 4.781668 1.776151 0.000000 10.595753 6.011045 11.347481 5.761148 2.825347 4.249686 2.179505 5.302383 1.110040 6.687184 2.180566 7.846332 2.797422 9.200194 4.249889 10.417404 5.248645 3.185379 2.580857 4.779819 4.417311 2.522166 3.095550 5.529035 5.170054 0.000000 10.686618 5.657382 11.137967 6.110213 2.796091 4.254398 2.180195 5.264263 1.110320 6.689348 2.179966 7.804715 2.814937 9.196269 4.255702 10.363096 5.273432 2.586015 3.081528 4.472750 4.789559 3.095412 2.549388 5.167396 5.394508 1.775641 0.000000 5.069936 12.256860 4.805676 12.503829 4.253244 2.791807 5.259921 2.181000 6.686956 1.109593 7.802584 2.176462 9.197001 2.802172 10.361334 4.197533 11.720963 4.476498 4.787409 2.583095 3.070367 5.389473 5.159908 2.552625 3.096505 7.034520 6.844174 0.000000 4.725110 12.432467 5.210834 12.350806 4.250923 2.829604 5.304552 2.180238 6.689876 1.110451 7.847262 2.182561 9.205814 2.784184 10.403529 4.238502 11.730771 4.781948 4.414417 3.194803 2.582988 5.173521 5.529569 3.095264 2.519878 6.781983 7.039500 1.775973 0.000000 12.219012 4.744494 12.409390 5.265277 4.246210 5.290830 2.817507 6.678254 2.179135 7.831905 1.110488 9.189483 2.182658 10.378181 2.802681 11.710138 4.236345 4.419097 4.779726 5.151725 5.518220 3.169388 2.575090 6.771541 7.030685 3.095270 2.526810 7.734810 8.005379 0.000000 12.128270 5.181359 12.582908 4.877548 4.256631 5.271255 2.801897 6.696548 2.180408 7.814159 1.110438 9.211803 2.180354 10.365655 2.807870 11.744239 4.225486 4.790479 4.469478 5.401112 5.178950 2.588570 3.096844 7.042463 6.851747 2.544000 3.095826 7.885053 7.761898 1.776610 0.000000 3.369972 13.386789 3.461889 13.696265 5.305426 4.252633 6.686899 2.831635 7.846729 2.182106 9.202706 1.107747 10.401973 2.179405 11.746264 2.777040 12.953727 5.166424 5.541676 4.413220 4.785875 7.040389 6.770261 2.584892 3.198139 8.020729 7.752273 2.517832 3.097674 9.251493 9.466361 0.000000 2.847602 13.500315 4.043797 13.510936 5.258315 4.247450 6.685824 2.786619 7.804106 2.176257 9.201845 1.110318 10.364767 2.202982 11.743450 2.876755 12.917787 5.379948 5.170166 4.777769 4.470849 6.848596 7.026070 3.067121 2.580848 7.750830 7.873945 3.089922 2.549848 9.444178 9.331488 1.775923 0.000000 13.174222 3.721635 13.878897 3.187378 5.291413 6.684998 4.250364 7.839090 2.816144 9.200983 2.181145 10.402344 1.108054 11.740524 2.183529 12.978749 2.780023 5.503459 5.159579 7.028866 6.792886 4.432053 4.782279 8.000628 7.748358 2.578996 3.156577 9.452478 9.270372 3.097737 2.531368 10.539928 10.328993 0.000000 13.246864 3.090555 13.713218 3.757830 5.273208 6.693357 4.255121 7.813826 2.805129 9.208327 2.181247 10.373062 1.108473 11.743560 2.187889 12.938618 2.803352 5.171459 5.418112 6.834557 7.049505 4.791788 4.460266 7.752424 7.895362 3.110361 2.585701 9.321748 9.468435 2.543387 3.096340 10.337155 10.419738 1.775041 0.000000 3.358762 14.793527 2.473760 15.013159 6.672821 5.245329 7.784303 4.241182 9.184648 2.783240 10.344852 2.184835 11.722398 1.102195 12.910445 2.116239 14.259008 6.825306 7.030187 5.141886 5.377336 7.859543 7.718612 4.457506 4.783340 9.443017 9.306515 2.558898 3.072880 10.293573 10.398891 2.545615 3.108784 11.925677 11.827518 0.000000 2.746157 14.957547 3.172303 14.906893 6.689814 5.301188 7.847071 4.254071 9.207500 2.826999 10.409513 2.186343 11.751213 1.109620 12.974372 2.166139 14.289852 7.034753 6.789824 5.522431 5.167098 7.757479 8.010476 4.784586 4.427197 9.270380 9.461551 3.179338 2.584254 10.534631 10.345944 3.094639 2.535838 11.798758 11.957150 1.784518 0.000000 14.730466 2.603319 14.972387 3.377969 6.675893 7.821047 5.276349 9.187548 4.244002 10.381927 2.803944 11.726955 2.184658 12.937088 1.108822 14.263221 2.185709 6.789189 7.025166 7.721641 7.982790 5.478157 5.145491 9.255944 9.446264 4.777872 4.434284 10.304561 10.518217 2.570699 3.133018 11.776386 11.926760 3.096064 2.540628 12.863342 13.069396 0.000000 14.662392 3.329376 15.122678 2.728231 6.688206 7.812622 5.271703 9.206953 4.249310 10.373916 2.804348 11.750774 2.183108 12.932723 1.106543 14.297616 2.156918 7.043080 6.824486 7.893988 7.756050 5.166092 5.427741 9.462621 9.320734 4.446553 4.787338 10.422343 10.338876 3.123217 2.577760 11.952658 11.844724 2.532405 3.097374 12.952755 12.923048 1.777858 0.000000 1.018196 17.171190 2.710568 17.217505 8.977194 7.917325 10.407735 6.459136 11.525233 5.514305 12.933319 4.028192 14.082102 3.415404 15.474907 2.113949 16.631687 8.988368 8.882183 8.275363 8.092726 10.560617 10.669627 6.511629 6.300862 11.458134 11.523023 6.026578 5.738964 13.135098 13.067964 4.154820 3.742636 14.032070 14.083001 4.210624 3.715346 15.635945 15.587075 0.000000 1.017775 15.795202 3.325092 15.707870 7.572551 6.526825 8.979078 5.120161 10.093319 4.237367 11.486828 2.908419 12.636705 2.615113 14.017802 2.114201 15.176713 7.717711 7.391951 7.017888 6.591177 9.048755 9.336029 5.379022 4.832862 9.961210 10.188433 4.958075 4.301113 11.761104 11.554386 3.398386 2.350606 12.534841 12.714216 3.670011 2.650527 14.236021 14.072948 1.745189 0.000000 17.138895 1.018312 17.596407 2.519604 9.170761 10.566657 8.057039 11.719462 6.645307 13.102456 5.615410 14.278211 4.186994 15.644109 3.401692 16.841202 2.075687 9.059514 9.261513 10.644285 10.848843 8.418864 8.149543 11.636467 11.776884 6.795070 6.479827 13.175479 13.329302 5.741550 6.117288 14.218902 14.311634 4.436577 3.905961 15.700104 15.843557 3.606495 4.175614 17.961434 16.590501 0.000000 16.056079 1.014875 16.327916 3.259807 8.067058 9.380249 6.897553 10.575888 5.617934 11.902097 4.531445 13.110735 3.364712 14.432711 2.629521 15.648954 2.110625 7.910964 8.338684 9.321985 9.724204 7.339217 6.807843 10.450993 10.769934 6.026935 5.394545 11.867367 12.181425 4.386547 5.161728 13.012278 13.253076 4.025463 2.974609 14.400294 14.679531 2.370123 3.604267 16.896156 15.576478 1.759395 0.000000 2.562330 17.574469 1.044008 17.870263 9.449036 8.234110 10.771301 6.893493 12.013661 5.734657 13.326237 4.371316 14.578682 3.366959 15.888265 1.976509 17.134450 9.369963 9.636492 8.268286 8.514295 10.987382 10.783290 6.789639 7.122847 12.167995 11.954281 5.797887 6.137167 13.325993 13.504437 4.207964 4.697547 14.710251 14.537234 3.510265 4.009437 15.880283 16.036920 2.430041 3.570824 18.416303 17.171774 0.000000 15.958150 3.221872 16.693403 1.037250 8.127650 9.412875 6.932447 10.657874 5.652448 11.937906 4.562264 13.206622 3.357429 14.477633 2.619306 15.770757 1.954686 8.431907 7.979367 9.699731 9.350513 6.855097 7.339663 10.903457 10.554789 5.433131 6.058088 12.156433 11.881641 5.177776 4.449987 13.417605 13.126074 2.969682 3.982064 14.640261 14.437491 3.591735 2.419868 16.835408 15.277401 3.537840 4.056312 17.550812 0.000000 2.6056759 0.0606159 0.0604252 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= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 12561 NPrTT= 61866 LenC2= 8911 LenP2D= 27754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.12D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 204 204 204 205 205 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -729.648279393862 -729.725255188693 -0.076975794831 -730.057214244994 -0.331959056301 -729.928856862605 0.128357382390 -730.164662084249 -0.235805221645 -730.172860479512 -0.008198395263 -730.173146308426 -0.000285828914 -730.173208551341 -0.000062242915 -730.173212448869 -0.000003897528 -730.173057279927 0.000155168942 -730.173057325611 -0.000000045684 -730.173057397491 -0.000000071880 -730.173057431888 -0.000000034397 -730.173057445106 -0.000000013218 -730.173057445322 -0.000000000216 -730.173057445340 -0.000000000018 -730.173057445 16 7.271584103639e+02 -3.855479124979e+03 1.319038786299e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335023186. IVT= 175032 IEndB= 175032 NGot= 2818572288 MDV= 2489397531 LenX= 2489397531 LenY= 2489346014 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.73761161e-01 -4.19443943e-01 -1.40901260e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001214890 -0.025786970 0.001559239 0.004920458 0.011729205 0.006181435 -0.003409942 0.020973015 0.001477234 0.027806957 -0.011844202 0.020278773 0.003436525 -0.000613343 0.000666547 -0.003726625 -0.000326601 -0.000993495 -0.000296697 0.001375922 -0.003145719 -0.000495267 0.000745743 0.003873034 -0.006478690 0.000102382 -0.001219382 0.003721746 0.000008559 -0.000791716 -0.000239140 -0.002411912 0.007332855 0.005332073 -0.000942764 0.001806981 -0.001667323 0.001264525 -0.002224971 -0.005861717 -0.004356205 0.000296582 0.001859897 0.017696958 0.000599294 0.014357421 0.009482143 -0.014827505 -0.016941902 -0.009564416 -0.018648590 -0.000496749 0.005495402 0.006518066 -0.000607948 -0.006804883 0.005412678 0.000436269 0.006777830 -0.005270638 0.000686390 -0.005601209 -0.006720716 -0.000198428 -0.005435983 -0.006501717 -0.000016239 0.006874820 -0.005256132 -0.000163808 0.005534330 0.006445687 0.000246606 -0.006757946 0.005365258 0.001104731 -0.006858412 0.004761848 0.000462225 0.005104280 0.006645293 -0.000542632 0.006441730 -0.005442898 -0.000612880 -0.006003659 -0.006636924 0.000168687 0.007089239 -0.004219280 -0.000296740 -0.004884234 -0.007060814 -0.001574188 0.005284100 0.003340955 0.001206661 -0.006446960 0.005195022 -0.000544717 -0.006331860 0.002744379 -0.000764967 0.004734591 0.005627966 -0.001945503 0.003812160 -0.000520225 0.002599181 -0.006418887 -0.005981239 -0.004967538 0.007694254 -0.005951100 0.000925742 -0.003324689 -0.003661769 -0.002612247 0.000352144 0.002686395 0.001492839 -0.002523536 -0.001457581 0.002794130 -0.004588550 0.002027062 -0.001862026 -0.000473842 -0.002191781 -0.014258472 0.006359416 0.011329297 -0.001761262 -0.006631687 -0.003447684 0.027806957 0.006918380 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -730.186159213995 -730.186195159749 -0.000035945754 -730.186193106397 0.000002053352 -730.186195389864 -0.000002283467 -730.186195460588 -0.000000070724 -730.186195463411 -0.000000002823 -730.186195463431 -0.000000000020 -730.186195463456 -0.000000000025 -730.186195463 8 7.262422328157e+02 -3.833104856674e+03 1.308401278858e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335023186. IVT= 175032 IEndB= 175032 NGot= 2818572288 MDV= 2489397531 LenX= 2489397531 LenY= 2489346014 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= 25651 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.010448 -14.000773 -13.954331 -13.948468 -9.967572 -9.965230 -9.905714 -9.898158 -9.895180 -9.894088 -9.893240 -9.890036 -9.889849 -9.888490 -9.888426 -9.887654 -9.887494 -0.856492 -0.852006 -0.764953 -0.761904 -0.735785 -0.726390 -0.707685 -0.682441 -0.651985 -0.617498 -0.580845 -0.546415 -0.525124 -0.520731 -0.515872 -0.512184 -0.509667 -0.479083 -0.477882 -0.452086 -0.433354 -0.424010 -0.409793 -0.397037 -0.392276 -0.383831 -0.379158 -0.373521 -0.367683 -0.353697 -0.348173 -0.341304 -0.327354 -0.321410 -0.314135 -0.304800 -0.298346 -0.295946 -0.290028 -0.285684 -0.282542 -0.280270 -0.279282 -0.275900 -0.273791 -0.256502 -0.194451 -0.193616 -0.189050 -0.185427 0.002865 0.003127 0.046979 0.054640 0.080537 0.082415 0.085492 0.093919 0.102450 0.107139 0.109313 0.114923 0.120341 0.120884 0.126629 0.136301 0.139371 0.144993 0.147353 0.150926 0.151506 0.156108 0.164274 0.168335 0.171344 0.178603 0.183130 0.185331 0.186681 0.192048 0.194696 0.195436 0.198782 0.202040 0.217078 0.221280 0.227251 0.231989 0.234037 0.238774 0.245442 0.246992 0.267607 0.270439 0.284346 0.295940 0.299118 0.303312 0.305667 0.306326 0.311091 0.319007 0.326658 0.334728 0.339601 0.347449 0.354443 0.366562 0.367671 0.381286 0.386089 0.389445 0.393665 0.399448 0.404657 0.413697 0.418534 0.429071 0.439287 0.445883 0.453471 0.459891 0.464441 0.475130 0.480436 0.482377 0.498292 0.508087 0.508787 0.515230 0.521958 0.526561 0.541497 0.550922 0.556544 0.562923 0.586052 0.600964 0.612095 0.618915 0.640557 0.647897 0.716375 0.732426 0.749067 0.798959 0.801256 0.831217 0.836641 0.861044 0.900058 0.917626 0.921828 0.938913 0.945541 0.950860 0.957842 0.960446 0.969019 0.976436 0.988647 0.996088 1.010879 1.012321 1.022473 1.026850 1.041656 1.050414 1.076865 1.095429 1.113081 1.120113 1.141130 1.145414 1.162370 1.165351 1.170795 1.173878 1.177304 1.184673 1.195570 1.230155 1.251135 1.286954 1.341189 1.348161 1.388287 1.430669 1.453269 1.482517 1.502387 1.566403 22.442449 22.478928 22.532434 22.558744 22.582201 22.606267 22.629389 22.649067 22.664871 22.676209 22.685356 22.690432 22.691656 31.442085 31.452865 31.547000 31.553315 22.047048 22.046840 22.048085 22.048304 15.958881 15.958558 15.956781 15.958215 15.958358 15.956348 15.958098 15.958110 15.958108 15.958131 15.958131 15.958377 15.957703 1.861587 1.871633 2.032507 1.984224 1.324615 1.348080 1.375986 1.408809 1.443520 1.478430 1.513220 1.543657 1.571395 1.252106 1.305098 1.259023 1.366930 1.358959 1.302622 1.343036 0.836740 0.902216 1.041630 1.146812 1.465704 1.101637 1.066083 1.194146 1.173877 1.103979 1.208712 1.302256 1.150330 1.211406 1.323747 1.169444 1.280436 1.275160 1.166384 1.198922 1.288745 1.188053 1.178154 1.046789 1.004096 1.588190 1.692220 1.791769 1.736505 1.697463 1.868751 1.864309 1.218392 1.158992 0.960858 0.896070 1.053961 1.182805 1.104009 1.103400 1.258046 1.206201 1.132176 1.170812 1.213669 1.188902 1.074324 1.115183 1.059701 1.154971 1.216607 1.520143 1.274825 1.279578 1.098615 1.217691 1.309493 1.128890 1.215470 1.238381 1.159379 1.351108 1.218853 1.254633 1.282586 1.595131 1.422429 1.563251 1.572620 1.407535 1.520099 1.401184 1.535989 1.297640 1.499318 1.394547 1.782109 1.068800 1.030737 1.195477 1.318466 1.356657 1.205651 1.925323 1.449938 1.452258 1.548866 1.680486 1.808632 1.585553 1.522294 1.777310 1.803745 1.838048 2.024677 1.769341 1.678988 2.314367 1.972160 2.071621 2.149168 2.234157 2.402417 1.785481 1.869308 2.397325 2.574721 2.480611 2.553521 2.260325 2.403467 2.738743 2.079486 1.819067 1.407506 1.799299 1.901752 2.115337 2.272742 2.216651 1.912248 2.278340 2.183255 2.102809 2.156025 2.828886 2.820249 2.105264 3.086811 3.064819 3.050547 3.101682 3.124127 2.933744 3.071526 2.982725 3.060952 3.080854 2.443739 3.026561 3.087553 3.030321 2.775028 2.784838 3.011133 2.918255 2.811414 2.648127 2.508437 2.711084 2.667646 2.645458 2.585537 2.580884 2.800983 2.603117 2.594288 2.567459 2.591614 2.660368 2.701033 2.753105 2.778309 2.896481 3.015810 2.912694 3.035428 3.114359 3.589569 3.604944 2.979115 2.851046 57.413702 57.412846 57.414796 57.414779 57.413219 57.409276 57.402762 57.394061 57.386142 57.378060 57.375023 57.374671 57.371434 80.073955 80.071338 80.068317 80.069647 7.262422328157D+02 PT3338.800S Wed Aug 9 16:50:50 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.633765 -0.599742 -0.325756 -0.309158 -0.395335 -0.394468 -0.392355 -0.391484 -0.398683 -0.378585 -0.376914 -0.388157 -0.372563 -0.479488 -0.585349 0.130080 0.103075 0.200276 0.197820 0.200535 0.196627 0.197846 0.196108 0.200223 0.195081 0.202013 0.200594 0.203483 0.190628 0.199914 0.201195 0.238099 0.195246 0.221387 0.211259 0.243859 0.191055 0.206737 0.234691 0.313902 0.305521 0.322656 0.309277 0.187511 0.225104 0.00000 -9.96523 -9.90571 -9.89816 -9.89518 -9.89409 -9.89324 -9.89004 -9.88985 -9.88849 -9.88843 -9.88765 -9.88749 -0.85649 -0.85201 -0.76495 -0.76190 -0.73579 -0.72639 -0.70769 -0.68244 -0.65198 -0.61750 -0.58085 -0.54641 -0.52512 -0.52073 -0.51587 -0.51218 -0.50967 -0.47908 -0.47788 -0.45209 -0.43335 -0.42401 -0.40979 -0.39704 -0.39228 -0.38383 -0.37916 -0.37352 -0.36768 -0.35370 -0.34817 -0.34130 -0.32735 -0.32141 -0.31414 -0.30480 -0.29835 -0.29595 -0.29003 -0.28568 -0.28254 -0.28027 -0.27928 -0.27590 -0.27379 -0.25650 -0.19445 -0.19362 -0.18905 -0.18543 0.00286 0.00313 0.04698 0.05464 0.08054 0.08241 0.08549 0.09392 0.10245 0.10714 0.10931 0.11492 0.12034 0.12088 0.12663 0.13630 0.13937 0.14499 0.14735 0.15093 0.15151 0.15611 0.16427 0.16834 0.17134 0.17860 0.18313 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1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.15911 0.83137 0.81988 0.71965 1.03280 1.00570 1.10296 0.29433 0.26115 0.40136 1.15909 0.83138 0.82180 0.72084 1.06247 0.97519 1.10948 0.33303 0.18508 0.41240 1.15986 0.83034 0.89180 0.78068 0.91225 1.01818 0.97586 0.11934 0.34243 0.31642 1.15978 0.83046 0.88452 0.76211 1.03683 0.90662 0.98105 0.34971 0.10166 0.32337 1.17431 0.81421 0.72346 0.61941 0.85898 0.91282 0.87950 0.04937 0.20783 0.14619 1.17431 0.81421 0.72358 0.61921 0.85867 0.91402 0.87868 0.04908 0.20898 0.14436 1.17431 0.81421 0.72354 0.61918 0.85884 0.91236 0.88007 0.04929 0.20584 0.14694 1.17431 0.81421 0.72342 0.62004 0.85870 0.91391 0.87869 0.04990 0.20785 0.14638 1.17431 0.81421 0.72344 0.62022 0.85782 0.91301 0.88084 0.04794 0.20751 0.14643 1.17431 0.81422 0.72381 0.61891 0.85710 0.91672 0.87835 0.04167 0.20407 0.13789 1.17431 0.81422 0.72378 0.61808 0.85851 0.91144 0.88177 0.04319 0.19110 0.14625 1.17432 0.81423 0.72482 0.61758 0.85076 0.91736 0.88031 0.05111 0.21422 0.14161 1.17432 0.81422 0.72516 0.61332 0.84362 0.92136 0.88333 0.03602 0.22197 0.13718 1.17426 0.81418 0.72650 0.63711 0.84967 0.94393 0.88590 0.05159 0.23509 0.14164 1.17428 0.81418 0.72523 0.63960 0.85907 0.92229 0.88909 0.07748 0.27210 0.16400 1.17458 0.81407 0.78423 0.26473 0.88391 0.81796 0.78650 0.08334 0.09591 0.16940 1.17455 0.81408 0.77669 0.28302 0.84862 0.85533 0.78984 0.20122 -0.02821 0.16585 0.51381 0.29148 0.51391 0.29174 0.51379 0.29029 0.51389 0.29217 0.51379 0.29178 0.51384 0.29204 0.51372 0.28863 0.51393 0.29480 0.51366 0.28942 0.51367 0.29189 0.51344 0.28545 0.51370 0.29591 0.51373 0.29504 0.51352 0.29256 0.51276 0.26498 0.51570 0.30560 0.51316 0.27169 0.51374 0.27788 0.50953 0.24982 0.51060 0.28076 0.51276 0.28185 0.51186 0.26450 0.49489 0.19372 0.49497 0.19991 0.48927 0.18611 0.49674 0.19823 0.50670 0.29452 0.50685 0.27470 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.628327 -0.610758 -0.347156 -0.336126 -0.386088 -0.385110 -0.384578 -0.387413 -0.385730 -0.367047 -0.362646 -0.386294 -0.370492 -0.459871 -0.537320 0.125368 0.119012 0.194705 0.194350 0.195921 0.193942 0.194431 0.194112 0.197648 0.191266 0.196920 0.194434 0.201108 0.190387 0.191226 0.193925 0.222257 0.178703 0.215155 0.208375 0.240653 0.208641 0.205390 0.223645 0.311388 0.305117 0.324622 0.305028 0.198774 0.218453 0.00000 -6.46628978e-01 -3.15830178e-01 4.40685657e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6436 -0.8028 1.1201 2.1449 -149.2106 -104.6793 -106.7202 47.5441 -20.1670 3.4337 -29.0073 15.5240 13.4832 47.5441 -20.1670 3.4337 -377.5412 -6.4762 12.2611 35.4688 -8.9737 155.7285 -6.4889 -0.0538 8.2220 42.9365 -25490.4051 -376.9853 -401.6495 3361.3543 -1570.5747 141.7973 20.6581 -42.8178 22.8178 -3670.9758 -3490.9535 -121.0229 260.4488 -63.0540 51.9300 0 -730.1861955 9.517E-9 8.298E-6 -21.5661839,11.5417453,10.0244386,35.3478455,-14.9936998,2.5529023 C01[X(C13H28N4)] -0.646629 -0.3158302 0.4406857 @ 0.000026395 0.000034020 0.000005772 -0.000003677 -0.000004871 0.000004625 0.000010850 0.000005809 -0.000001040 -0.000002338 0.000002157 0.000005075 0.000010771 0.000000259 0.000001672 -0.000010668 0.000001215 -0.000003618 -0.000000369 0.000000581 0.000005989 0.000000607 0.000000134 0.000000497 -0.000008456 -0.000000606 0.000001884 0.000011782 -0.000003812 -0.000002627 -0.000000834 0.000001504 -0.000007394 -0.000015876 0.000009085 -0.000011303 0.000017632 -0.000002294 -0.000001208 0.000019672 0.000013788 0.000009641 -0.000022980 0.000010176 0.000005351 -0.000022330 -0.000038844 0.000024013 0.000009892 -0.000005429 0.000003369 -0.000001825 -0.000000376 -0.000000217 -0.000001815 -0.000003565 0.000000319 -0.000000999 0.000004338 0.000002911 0.000004145 0.000001566 -0.000001146 0.000000506 0.000002478 -0.000006023 0.000001103 0.000003554 0.000001614 -0.000000763 -0.000001533 0.000003821 -0.000000416 -0.000004589 -0.000003098 0.000001787 -0.000003426 -0.000000850 0.000000793 -0.000002043 0.000001634 -0.000001081 0.000005001 0.000001909 -0.000002452 0.000002905 -0.000003152 0.000000248 0.000004016 0.000004972 -0.000000579 0.000003120 -0.000002573 -0.000001928 -0.000002547 0.000001751 0.000003251 -0.000008913 0.000002024 -0.000005623 -0.000005830 -0.000004333 0.000003027 -0.000002508 0.000000510 0.000001748 0.000002514 -0.000004630 -0.000004861 0.000003953 -0.000005897 -0.000003830 0.000001569 0.000006217 0.000007414 0.000004587 -0.000008647 -0.000010187 -0.000014156 -0.000013815 -0.000004588 -0.000008957 -0.000008835 0.000002238 0.000000546 0.000003384 0.000006844 0.000002004 -0.000001224 -0.000008100 -0.000001358 0.000000759 -0.000004130 -0.000005220 -0.000008079 212.1658999999999 AuxInfo=1/0/N:5,6,7,8,9,10,11,12,13,14,15,16,17,3,1,4,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,16)(15,17)/CRV:12.3,13.3,14.2,16.2/rA:45NNN2N2CCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s3s14;s2s4s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s1;s1;s2;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000111134 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C13H28N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.1658999999999 0 1 AuxInfo=1/0/N:5,6,7,8,9,10,11,12,13,14,15,16,17,3,1,4,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,16)(15,17)/CRV:12.3,13.3,14.2,16.2/rA:45NNN2N2CCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s3s14;s2s4s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s1;s1;s2;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8533.inp" -scrdir="/scratch/" chk=000111134-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 000111134 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000241 0.000054 0.079755 0.025818 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.114039e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1068.2751690455 226 520 226 67 67 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.1658999999999 AuxInfo=1/0/N:5,6,7,8,9,10,11,12,13,14,15,16,17,3,1,4,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,16)(15,17)/CRV:12.3,13.3,14.2,16.2/rA:45NNN2N2CCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s3s14;s2s4s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s1;s1;s2;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 16.329298 0.000000 2.425246 16.734646 0.000000 16.355754 2.331368 17.023407 0.000000 8.082147 8.309495 8.595914 8.427875 0.000000 6.969119 9.667307 7.323351 9.771377 1.545229 0.000000 9.482604 7.138682 9.869807 7.245060 1.545207 2.581934 0.000000 5.545093 10.864740 6.047743 10.994467 2.582589 1.545440 3.964644 0.000000 10.642605 5.774749 11.157216 5.879716 2.582130 3.964626 1.545206 5.164675 0.000000 4.536292 12.216168 4.812057 12.321268 3.964119 2.580973 5.162889 1.545261 6.509355 0.000000 12.024262 4.671170 12.431458 4.776601 3.964490 5.163461 2.581535 6.509780 1.545241 7.744424 0.000000 3.088936 13.428098 3.550175 13.565288 5.162967 3.962754 6.507808 2.580382 7.745027 1.545204 9.073468 0.000000 13.208205 3.310390 13.720703 3.393094 5.160099 6.506704 3.961765 7.742570 2.578005 9.071800 1.544712 10.322867 0.000000 2.465024 14.766162 2.449313 14.875872 6.501968 5.151556 7.733367 3.958907 9.066853 2.570728 10.314876 1.551742 11.635622 0.000000 14.576996 2.466256 14.998022 2.543628 6.507499 7.741411 5.159517 9.073065 3.963046 10.322381 2.578017 11.643544 1.553120 12.892831 0.000000 1.401576 15.991048 1.316969 16.142729 7.741097 6.492536 9.060390 5.159056 10.322695 3.943175 11.634302 2.580035 12.900156 1.523621 14.208275 0.000000 15.763366 1.390350 16.275036 1.318073 7.723484 9.052967 6.486965 10.305957 5.141370 11.625267 3.941894 12.886235 2.563421 14.192065 1.532473 15.463258 0.000000 8.152304 8.232833 8.564117 8.605495 1.110347 2.180513 2.179229 2.788010 2.828011 4.250105 4.253085 5.256491 5.293004 6.677991 6.691139 7.795642 7.820029 0.000000 8.014958 8.459540 8.836603 8.341303 1.110263 2.179680 2.180808 2.835274 2.793870 4.254137 4.251427 5.307893 5.262981 6.690589 6.684377 7.863997 7.787794 1.775818 0.000000 7.325356 9.708432 7.313386 10.004306 2.180746 1.110139 2.787811 2.178652 4.249119 2.827777 5.258821 4.247273 6.679523 5.281116 7.798932 6.649176 9.175202 2.557612 3.095318 0.000000 7.107837 9.937275 7.580637 9.816348 2.179391 1.110321 2.834103 2.181117 4.255250 2.790243 5.305072 4.251940 6.692676 5.250666 7.841323 6.674242 9.188252 3.095042 2.514080 1.775776 0.000000 9.601317 7.489705 10.058391 7.310194 2.180736 2.793442 1.110395 4.256952 2.179761 5.264878 2.824542 6.692447 4.253539 7.797685 5.288948 9.195178 6.667682 3.095324 2.553185 3.067098 2.590576 0.000000 9.738416 7.188945 9.852150 7.568855 2.178733 2.826988 1.110270 4.245671 2.180848 5.296030 2.796505 6.677942 4.247811 7.821755 5.264499 9.166283 6.664837 2.517705 3.094957 2.576832 3.198607 1.775854 0.000000 5.681435 10.806251 6.000627 11.141418 2.831460 2.179190 4.248584 1.109972 5.301094 2.179884 6.685622 2.788332 7.836816 4.245222 9.201691 5.253198 10.381397 2.581549 3.205026 2.514919 3.095187 4.785488 4.403710 0.000000 5.426292 10.968767 6.364710 10.930459 2.791570 2.180903 4.255442 1.110460 5.265640 2.181057 6.691435 2.830904 7.807437 4.257814 9.204147 5.324606 10.352415 3.063094 2.589367 3.094782 2.555715 4.484406 4.781668 1.776150 0.000000 10.595753 6.011044 11.347481 5.761148 2.825348 4.249686 2.179504 5.302384 1.110039 6.687184 2.180564 7.846332 2.797422 9.200195 4.249889 10.417404 5.248645 3.185379 2.580857 4.779818 4.417311 2.522166 3.095549 5.529035 5.170054 0.000000 10.686618 5.657382 11.137967 6.110212 2.796092 4.254399 2.180195 5.264263 1.110320 6.689348 2.179965 7.804715 2.814937 9.196269 4.255701 10.363096 5.273432 2.586015 3.081529 4.472750 4.789560 3.095411 2.549389 5.167397 5.394508 1.775641 0.000000 5.069936 12.256861 4.805676 12.503829 4.253244 2.791806 5.259921 2.181000 6.686956 1.109592 7.802583 2.176462 9.197002 2.802172 10.361333 4.197533 11.720964 4.476498 4.787409 2.583095 3.070367 5.389473 5.159908 2.552625 3.096505 7.034520 6.844175 0.000000 4.725111 12.432467 5.210834 12.350806 4.250922 2.829603 5.304552 2.180238 6.689875 1.110451 7.847262 2.182560 9.205814 2.784185 10.403529 4.238502 11.730772 4.781948 4.414417 3.194803 2.582988 5.173521 5.529569 3.095264 2.519878 6.781983 7.039501 1.775973 0.000000 12.219012 4.744494 12.409390 5.265277 4.246210 5.290830 2.817507 6.678255 2.179135 7.831905 1.110489 9.189483 2.182658 10.378182 2.802681 11.710138 4.236345 4.419097 4.779726 5.151725 5.518221 3.169388 2.575090 6.771541 7.030684 3.095269 2.526809 7.734810 8.005379 0.000000 12.128270 5.181359 12.582908 4.877548 4.256631 5.271255 2.801897 6.696549 2.180409 7.814160 1.110438 9.211803 2.180355 10.365655 2.807869 11.744240 4.225487 4.790480 4.469478 5.401112 5.178951 2.588570 3.096844 7.042463 6.851747 2.544000 3.095827 7.885054 7.761898 1.776610 0.000000 3.369972 13.386789 3.461889 13.696265 5.305425 4.252633 6.686899 2.831634 7.846729 2.182106 9.202706 1.107748 10.401973 2.179405 11.746263 2.777040 12.953727 5.166424 5.541676 4.413220 4.785875 7.040389 6.770261 2.584891 3.198139 8.020729 7.752274 2.517832 3.097674 9.251493 9.466361 0.000000 2.847602 13.500315 4.043797 13.510935 5.258314 4.247449 6.685823 2.786618 7.804105 2.176257 9.201844 1.110318 10.364767 2.202982 11.743449 2.876756 12.917786 5.379948 5.170166 4.777768 4.470848 6.848595 7.026070 3.067121 2.580847 7.750829 7.873945 3.089921 2.549848 9.444177 9.331488 1.775922 0.000000 13.174223 3.721635 13.878897 3.187378 5.291414 6.684998 4.250364 7.839091 2.816145 9.200984 2.181145 10.402343 1.108053 11.740525 2.183528 12.978749 2.780023 5.503459 5.159578 7.028866 6.792886 4.432053 4.782279 8.000628 7.748358 2.578996 3.156576 9.452478 9.270372 3.097736 2.531368 10.539928 10.328993 0.000000 13.246864 3.090555 13.713218 3.757830 5.273209 6.693357 4.255121 7.813826 2.805129 9.208327 2.181247 10.373062 1.108473 11.743561 2.187889 12.938619 2.803352 5.171459 5.418112 6.834557 7.049505 4.791788 4.460266 7.752424 7.895362 3.110361 2.585701 9.321748 9.468435 2.543387 3.096340 10.337155 10.419738 1.775041 0.000000 3.358762 14.793527 2.473760 15.013159 6.672820 5.245329 7.784303 4.241181 9.184647 2.783239 10.344851 2.184835 11.722398 1.102195 12.910444 2.116240 14.259008 6.825306 7.030187 5.141886 5.377336 7.859543 7.718612 4.457505 4.783339 9.443017 9.306515 2.558898 3.072880 10.293573 10.398891 2.545615 3.108783 11.925676 11.827517 0.000000 2.746158 14.957548 3.172303 14.906894 6.689814 5.301188 7.847071 4.254070 9.207499 2.826999 10.409513 2.186343 11.751214 1.109620 12.974372 2.166139 14.289852 7.034753 6.789825 5.522432 5.167097 7.757479 8.010476 4.784586 4.427197 9.270380 9.461551 3.179338 2.584254 10.534632 10.345945 3.094639 2.535838 11.798758 11.957150 1.784519 0.000000 14.730466 2.603319 14.972387 3.377969 6.675893 7.821047 5.276349 9.187548 4.244002 10.381927 2.803944 11.726954 2.184657 12.937088 1.108822 14.263221 2.185709 6.789188 7.025166 7.721640 7.982791 5.478156 5.145491 9.255943 9.446264 4.777871 4.434284 10.304561 10.518216 2.570699 3.133018 11.776386 11.926760 3.096064 2.540628 12.863342 13.069395 0.000000 14.662392 3.329376 15.122678 2.728230 6.688207 7.812623 5.271703 9.206954 4.249311 10.373916 2.804349 11.750773 2.183108 12.932724 1.106543 14.297616 2.156919 7.043080 6.824486 7.893988 7.756051 5.166092 5.427741 9.462621 9.320734 4.446553 4.787338 10.422343 10.338876 3.123217 2.577760 11.952658 11.844724 2.532406 3.097374 12.952754 12.923049 1.777858 0.000000 1.018196 17.171190 2.710568 17.217505 8.977193 7.917324 10.407735 6.459136 11.525233 5.514305 12.933319 4.028193 14.082102 3.415403 15.474906 2.113949 16.631687 8.988368 8.882183 8.275363 8.092726 10.560617 10.669627 6.511629 6.300862 11.458134 11.523024 6.026578 5.738964 13.135098 13.067964 4.154820 3.742636 14.032070 14.083001 4.210624 3.715346 15.635945 15.587075 0.000000 1.017775 15.795202 3.325092 15.707870 7.572551 6.526825 8.979078 5.120160 10.093319 4.237368 11.486828 2.908419 12.636705 2.615113 14.017801 2.114201 15.176713 7.717711 7.391951 7.017888 6.591176 9.048755 9.336029 5.379023 4.832862 9.961211 10.188433 4.958075 4.301113 11.761104 11.554387 3.398387 2.350607 12.534841 12.714216 3.670011 2.650527 14.236021 14.072948 1.745189 0.000000 17.138895 1.018312 17.596407 2.519604 9.170761 10.566657 8.057039 11.719462 6.645307 13.102456 5.615410 14.278210 4.186993 15.644110 3.401692 16.841202 2.075687 9.059513 9.261512 10.644284 10.848843 8.418863 8.149543 11.636466 11.776884 6.795069 6.479826 13.175478 13.329302 5.741549 6.117288 14.218901 14.311633 4.436576 3.905960 15.700103 15.843556 3.606495 4.175614 17.961434 16.590500 0.000000 16.056079 1.014875 16.327916 3.259807 8.067059 9.380250 6.897553 10.575889 5.617934 11.902097 4.531446 13.110735 3.364712 14.432712 2.629521 15.648955 2.110624 7.910964 8.338684 9.321985 9.724204 7.339217 6.807843 10.450993 10.769935 6.026935 5.394545 11.867368 12.181426 4.386547 5.161729 13.012279 13.253076 4.025463 2.974609 14.400294 14.679532 2.370123 3.604268 16.896156 15.576479 1.759395 0.000000 2.562329 17.574469 1.044008 17.870263 9.449035 8.234110 10.771300 6.893492 12.013660 5.734657 13.326236 4.371316 14.578682 3.366958 15.888264 1.976509 17.134450 9.369962 9.636492 8.268286 8.514294 10.987382 10.783290 6.789639 7.122847 12.167995 11.954280 5.797886 6.137167 13.325993 13.504436 4.207964 4.697547 14.710251 14.537233 3.510265 4.009437 15.880282 16.036920 2.430041 3.570824 18.416303 17.171774 0.000000 15.958150 3.221872 16.693402 1.037250 8.127650 9.412875 6.932446 10.657873 5.652448 11.937905 4.562263 13.206621 3.357429 14.477633 2.619306 15.770756 1.954687 8.431907 7.979366 9.699731 9.350513 6.855096 7.339662 10.903456 10.554789 5.433131 6.058087 12.156433 11.881641 5.177775 4.449987 13.417604 13.126073 2.969682 3.982064 14.640260 14.437491 3.591735 2.419867 16.835407 15.277401 3.537840 4.056312 17.550811 0.000000 C13H28N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.1658999999999 AuxInfo=1/0/N:5,6,7,8,9,10,11,12,13,14,15,16,17,3,1,4,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,16)(15,17)/CRV:12.3,13.3,14.2,16.2/rA:45NNN2N2CCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s3s14;s2s4s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s1;s1;s2;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.6056763 0.0606159 0.0604252 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= 12561 NPrTT= 61866 LenC2= 8911 LenP2D= 27754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.12D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 203 203 204 204 205 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -729.692086412399 -729.756426700330 -0.064340287931 -730.065659828975 -0.309233128645 -729.911416358934 0.154243470040 -730.174710445768 -0.263294086833 -730.185933581568 -0.011223135800 -730.186180682756 -0.000247101188 -730.186205695775 -0.000025013019 -730.186210499805 -0.000004804030 -730.186213248239 -0.000002748434 -730.186213218670 0.000000029569 -730.186213363920 -0.000000145250 -730.186213384248 -0.000000020328 -730.186213399445 -0.000000015197 -730.186213399679 -0.000000000234 -730.186213399700 -0.000000000021 -730.186213400 16 7.262422587090e+02 -3.833104966676e+03 1.308401325522e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023570. IVT= 175416 IEndB= 175416 NGot= 2818572288 MDV= 2489397147 LenX= 2489397147 LenY= 2489345630 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= 25651 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 2818571608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334861311. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 1.89D+02 4.31D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 2.02D+01 7.64D-01. 135 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 4.02D-02 3.04D-02. 134 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 1.30D-05 3.14D-04. 54 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 3.93D-10 2.51D-06. 3 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 1.36D-14 9.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 596 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.634 -8.611 152.025 5.748 -8.823 141.044 262.831 -27.671 288.907 15.743 -37.657 250.482 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1757S Wed Aug 9 16:54:46 2017 -14.01044 -14.00077 -13.95434 -13.94846 -9.96757 -9.96523 -9.90571 -9.89815 -9.89518 -9.89409 -9.89323 -9.89003 -9.88985 -9.88849 -9.88843 -9.88766 -9.88750 -0.85649 -0.85200 -0.76495 -0.76190 -0.73579 -0.72639 -0.70769 -0.68244 -0.65199 -0.61750 -0.58085 -0.54641 -0.52512 -0.52073 -0.51587 -0.51218 -0.50967 -0.47908 -0.47788 -0.45209 -0.43335 -0.42401 -0.40979 -0.39704 -0.39227 -0.38383 -0.37916 -0.37352 -0.36768 -0.35370 -0.34817 -0.34131 -0.32735 -0.32141 -0.31414 -0.30480 -0.29835 -0.29595 -0.29003 -0.28568 -0.28254 -0.28027 -0.27928 -0.27590 -0.27379 -0.25650 -0.19445 -0.19362 -0.18905 -0.18542 0.00286 0.00313 0.04698 0.05464 0.08054 0.08242 0.08549 0.09392 0.10245 0.10714 0.10931 0.11492 0.12034 0.12088 0.12663 0.13630 0.13937 0.14500 0.14735 0.15093 0.15151 0.15611 0.16427 0.16834 0.17134 0.17861 0.18313 0.18534 0.18668 0.19205 0.19470 0.19544 0.19878 0.20204 0.21708 0.22128 0.22725 0.23199 0.23404 0.23878 0.24545 0.24699 0.26761 0.27044 0.28435 0.29594 0.29912 0.30331 0.30567 0.30633 0.31109 0.31901 0.32667 0.33473 0.33960 0.34746 0.35444 0.36656 0.36767 0.38130 0.38608 0.38944 0.39366 0.39947 0.40466 0.41370 0.41855 0.42908 0.43930 0.44589 0.45347 0.45989 0.46444 0.47514 0.48043 0.48237 0.49829 0.50809 0.50879 0.51523 0.52196 0.52656 0.54150 0.55092 0.55654 0.56293 0.58605 0.60096 0.61212 0.61889 0.64054 0.64791 0.71638 0.73244 0.74907 0.79896 0.80126 0.83122 0.83664 0.86105 0.90006 0.91763 0.92183 0.93891 0.94553 0.95086 0.95784 0.96045 0.96902 0.97643 0.98865 0.99609 1.01088 1.01232 1.02247 1.02686 1.04166 1.05041 1.07687 1.09543 1.11308 1.12012 1.14113 1.14542 1.16237 1.16535 1.17080 1.17388 1.17731 1.18468 1.19558 1.23016 1.25114 1.28696 1.34120 1.34817 1.38830 1.43067 1.45326 1.48253 1.50239 1.56640 22.44245 22.47893 22.53243 22.55875 22.58220 22.60627 22.62939 22.64907 22.66487 22.67621 22.68536 22.69043 22.69165 31.44209 31.45287 31.54700 31.55332 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.628363 -0.610739 -0.347126 -0.336116 -0.386128 -0.385220 -0.384576 -0.387479 -0.385697 -0.367068 -0.362597 -0.386209 -0.370384 -0.459864 -0.537370 0.125386 0.118995 0.194721 0.194377 0.195962 0.193978 0.194425 0.194121 0.197674 0.191295 0.196915 0.194416 0.201111 0.190389 0.191212 0.193901 0.222238 0.178684 0.215125 0.208347 0.240638 0.208622 0.205402 0.223639 0.311383 0.305118 0.324617 0.305030 0.198775 0.218440 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 N N N N C C C C C C C C C C C C C -0.011862 0.018909 -0.148351 -0.117677 0.002970 0.004720 0.003970 0.001490 0.005634 0.024431 0.022516 0.014713 0.053089 -0.010604 -0.108330 0.125386 0.118995 0.00000 6.47107136e-01 5.09480084e-01 1.84151940e-01 2.24634407e+02 -8.61095866e+00 1.52024637e+02 5.74838649e+00 -8.82255615e+00 1.41044295e+02 -9.5965 -0.0017 -0.0005 0.0006 1.0007 5.2692 10.6282 13.3298 19.7744 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.2673 13.1407 19.2256 23.3394 31.5982 48.8852 56.5792 63.4536 86.4895 90.8468 106.8102 122.0434 124.6563 146.4560 150.4782 151.4407 177.5138 261.1239 268.0105 316.2551 363.6516 374.8648 394.8594 415.4550 419.2323 440.8126 465.4893 472.8951 514.0086 517.3559 544.3664 634.2606 670.7599 721.8052 723.1872 729.5071 741.9880 766.0786 795.4597 805.5546 837.7769 855.5285 862.7870 869.5598 911.6148 966.2089 980.6189 989.5518 1009.0109 1017.4663 1030.9050 1037.1433 1052.6195 1054.3123 1060.9923 1076.2691 1082.2411 1082.5953 1095.2946 1100.7794 1104.0930 1116.9754 1119.8554 1189.5787 1198.5553 1216.2400 1225.5227 1241.6862 1251.7498 1262.8338 1276.7779 1278.5515 1280.8017 1287.2258 1289.6464 1297.0311 1298.4958 1301.4416 1322.2036 1338.5100 1350.0594 1354.3454 1357.4340 1358.0126 1376.5987 1399.5206 1454.7297 1459.3975 1459.9437 1462.2038 1463.7115 1464.6084 1469.2537 1475.4272 1481.4004 1485.9999 1489.0495 1589.9020 1614.0407 1639.9439 1645.1309 2947.9851 2948.6204 2950.4617 2951.0054 2953.7134 2957.4441 2961.8711 2965.4106 2972.5784 2976.2100 2980.0041 2982.0940 2985.7606 2991.0150 2999.1657 3009.3242 3020.0915 3028.3102 3036.0695 3043.1942 3055.2848 3086.0055 3290.2786 3373.5198 3527.2623 3549.1299 3673.8481 3707.8847 3.7171 3.7076 2.8224 5.1384 3.5465 2.1977 2.7139 3.9540 2.1978 2.1775 4.6449 2.0849 2.0916 4.3270 2.0510 2.0686 4.0417 3.6920 3.9435 1.1970 3.1489 3.4511 1.2270 2.1943 2.1763 1.1792 2.9933 2.5885 2.6148 2.3460 1.2529 3.2679 4.7577 1.0620 1.0687 1.0878 1.1212 1.1793 1.1232 1.2377 1.3997 1.3444 3.5932 3.4047 1.3024 1.3086 4.6515 4.5473 2.7818 1.5119 2.2370 1.9763 1.3485 2.9669 2.8152 2.3914 2.0881 2.2035 1.7768 2.6635 1.4869 1.5532 1.3794 1.6664 1.2554 1.4918 1.2876 1.3623 1.2956 1.2694 1.2731 1.1596 1.0568 1.0692 1.1171 1.1090 1.1167 1.2991 1.3477 1.4025 1.4849 1.6847 1.6023 1.6451 3.3256 3.3625 1.0763 1.0732 1.0778 1.0660 1.0812 1.0682 1.0985 1.1018 1.1028 1.1023 1.1021 1.4558 1.5551 2.5145 2.9873 1.0588 1.0588 1.0592 1.0594 1.0597 1.0602 1.0605 1.0603 1.0603 1.0680 1.0612 1.0959 1.0968 1.0986 1.1002 1.1017 1.1022 1.1021 1.1033 1.1037 1.1039 1.0960 1.0755 1.0761 1.0447 1.0453 1.1037 1.1036 0.0002 0.0004 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