Gaussian 09 GINC-KIMIK2064 CBGUSER 000292431 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 222.1805999999999 0 1 AuxInfo=1/0/N:12,13,10,18,8,9,5,4,15,17,7,14,6,16,11,3,2,1/E:(1,2)(5,6)/CRV:9.3,10.3,12.3,14.3,15.3,16.2/rA:45NNN2CCCCCCCC3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s1s5;s1;s1;s6;s2;s8;s9;s11;s11;s3s14;s3s15;s16;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s2;s12;s12;s12;s13;s13;s13;s14;s15;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24843.inp" -scrdir="/scratch/" chk=000292431.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292431 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R45 1 1 1 2 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 18 18 18 7 8 9 6 11 33 16 17 5 6 19 20 7 21 22 10 23 24 25 12 26 27 13 28 29 30 31 32 14 15 34 35 36 37 38 39 16 40 17 41 18 42 43 44 45 1.5016 1.5021 1.5017 1.4895 1.3907 1.0174 1.3673 1.3622 1.5324 1.5416 1.1122 1.1064 1.5391 1.1062 1.1113 1.5356 1.1234 1.1115 1.113 1.5294 1.111 1.1159 1.5298 1.1138 1.1113 1.0978 1.0947 1.0956 1.4131 1.4221 1.0961 1.098 1.0947 1.0957 1.0984 1.0945 1.4032 1.0828 1.3935 1.0822 1.4949 1.0967 1.0981 1.0983 1.1029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 7 7 8 6 6 11 16 5 5 5 6 6 19 4 4 4 7 7 21 2 2 2 4 4 10 1 1 1 5 5 24 1 1 1 12 12 26 1 1 1 13 13 28 6 6 6 30 30 31 2 2 14 8 8 8 34 34 35 9 9 9 37 37 38 11 11 16 11 11 17 3 3 14 3 3 15 16 16 16 43 43 44 1 1 1 2 2 2 3 4 4 4 4 4 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 8 9 9 11 33 33 17 6 19 20 19 20 20 7 21 22 21 22 22 4 10 23 10 23 23 5 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 30 31 32 31 32 32 14 15 15 34 35 36 35 36 36 37 38 39 38 39 39 16 40 40 17 41 41 14 18 18 15 42 42 43 44 45 44 45 45 110.9948 110.9335 111.2005 123.244 115.7848 118.404 117.7179 112.3967 109.1594 109.9613 110.7367 109.3773 104.9453 111.7978 110.2846 109.8756 109.2224 109.6452 105.8382 108.7316 110.6587 108.0176 110.6701 109.6017 109.1141 110.7547 112.7152 108.1256 109.4505 109.2405 106.4064 110.1456 112.8791 107.9691 110.1844 108.9621 106.5476 110.0893 108.167 112.8418 108.9223 110.1782 106.4937 111.2951 111.3895 112.0694 107.3994 106.951 107.4814 122.6752 118.708 118.5671 111.9983 110.9113 111.0118 106.8289 107.8626 108.0322 112.0416 110.7674 111.0261 106.9565 107.9214 107.9355 118.8787 121.0876 120.0316 118.4011 121.0714 120.5266 122.7784 116.5619 120.6596 123.6534 115.4219 120.9245 111.285 111.2074 111.7135 107.9518 107.2508 107.2187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 11 11 11 33 33 33 6 6 33 33 17 17 16 16 6 6 6 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 2 2 2 4 4 4 23 23 23 1 1 1 26 26 26 27 27 27 1 1 1 28 28 28 29 29 29 2 2 15 15 2 2 14 14 11 11 40 40 11 11 41 41 3 3 3 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 11 11 11 11 16 16 17 17 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 5 24 25 5 24 25 12 26 27 12 26 27 13 28 29 13 28 29 4 10 23 4 10 23 14 15 14 15 14 18 15 42 7 21 22 7 21 22 7 21 22 2 10 23 2 10 23 2 10 23 1 24 25 1 24 25 1 24 25 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 16 40 16 40 17 41 17 41 3 18 3 18 3 42 3 42 43 44 45 43 44 45 71.3294 -51.6737 -169.0104 -164.5095 72.4874 -44.8493 -162.2649 74.1127 -43.3935 73.7261 -49.8964 -167.4026 74.5371 -166.5537 -49.0083 -161.4191 -42.5099 75.0356 -162.645 75.6062 -43.7763 35.8564 -85.8925 154.725 11.4744 -171.1288 172.5187 -10.0845 -0.1131 -179.9892 0.0596 179.9336 -169.1076 69.167 -47.1294 -45.8365 -167.5619 76.1417 68.7875 -52.9379 -169.2342 68.7927 -169.4653 -49.0767 -53.5909 68.151 -171.4604 -168.7718 -47.0298 73.3588 65.146 -169.9802 -53.843 -172.5188 -47.645 68.4922 -56.9645 67.9093 -175.9534 -55.7324 -175.5577 63.9829 -176.334 63.8407 -56.6187 62.987 -56.8384 -177.2977 -69.4084 49.8418 169.9571 55.767 175.0173 -64.8674 172.3292 -68.4205 51.6947 -68.1963 51.1468 171.0543 173.3578 -67.2992 52.6084 56.8873 176.2304 -63.8621 176.7097 -2.7649 -0.6906 179.8348 -176.8672 2.7693 0.6378 -179.7256 0.4384 -179.6904 179.9187 -0.2101 -0.3298 179.8029 -179.9683 0.1644 120.1029 -119.501 0.2541 -59.7761 60.62 -179.6249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 270 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= 13203 NPrTT= 65439 LenC2= 11545 LenP2D= 36021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.52D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00234 0.00287 0.00330 0.00371 0.00442 0.00556 0.00603 0.00796 0.00843 0.01094 0.01539 0.01823 0.01847 0.01953 0.01995 0.02057 0.02153 0.02182 0.02499 0.02634 0.03214 0.03451 0.03910 0.04385 0.04425 0.04614 0.04807 0.04872 0.05053 0.05305 0.05332 0.05413 0.05419 0.05441 0.05589 0.05628 0.05666 0.05806 0.06339 0.07097 0.07245 0.07437 0.08691 0.09039 0.09297 0.09501 0.09772 0.12453 0.12781 0.13063 0.13104 0.14970 0.15114 0.15576 0.15762 0.15971 0.15981 0.15992 0.15996 0.16001 0.16004 0.16006 0.16027 0.16062 0.16084 0.16149 0.16225 0.16570 0.17980 0.18703 0.19675 0.20630 0.21606 0.22364 0.22642 0.22856 0.24122 0.24179 0.24802 0.25047 0.26710 0.27504 0.28540 0.28842 0.29585 0.29722 0.30191 0.31287 0.31865 0.31962 0.32076 0.32226 0.32383 0.32409 0.32497 0.32532 0.32625 0.32982 0.33056 0.33241 0.33340 0.33475 0.33837 0.33873 0.33895 0.33918 0.34008 0.34053 0.34119 0.34175 0.34273 0.34315 0.34445 0.34681 0.34804 0.35408 0.35906 0.36464 0.39595 0.40613 0.42152 0.43851 0.44310 0.46579 0.49443 0.50285 0.51440 0.87634 RFO step: Lambda=-1.67420603D-07. 1 2 0.00105906 0.00000049 0.00000028 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 2.83718 2.84075 2.83257 2.78512 2.62217 1.98656 2.59468 2.59248 2.93771 2.92859 2.09740 2.09119 2.92586 2.09399 2.09409 2.93244 2.10900 2.10936 2.08857 2.90694 2.11324 2.08934 2.91029 2.08627 2.11162 2.08307 2.09023 2.08863 2.70167 2.70975 2.08743 2.08339 2.08916 2.08790 2.08674 2.08902 2.67512 2.06791 2.65019 2.07020 2.87003 2.07324 2.09054 2.09111 2.08066 1.89889 1.94845 1.95032 2.15567 2.03388 2.05993 2.02922 2.04429 1.90674 1.90631 1.88632 1.85714 1.85362 2.00012 1.89931 1.92154 1.86308 1.92332 1.84934 1.92183 1.94622 1.91806 1.89980 1.88329 1.89327 1.99111 1.91100 1.89451 1.91230 1.89107 1.85909 2.01208 1.91112 1.86677 1.91580 1.89195 1.85944 1.97527 1.87770 1.92881 1.89441 1.92216 1.86107 1.95219 1.93167 1.91533 1.88947 1.87872 1.89478 2.16385 2.09307 2.02627 1.96550 1.94332 1.90628 1.88951 1.87007 1.88616 1.96130 1.93267 1.91841 1.88318 1.87434 1.89161 2.10128 2.11006 2.07162 2.08558 2.09847 2.09868 2.14888 2.03028 2.10403 2.17514 2.01434 2.09366 1.94499 1.94342 1.90525 1.87295 1.89944 1.89661 1.46869 -0.68129 -2.70422 -2.65407 1.47914 -0.54379 -2.91169 1.20142 -0.80687 1.21219 -0.95789 -2.96618 1.30822 -2.88227 -0.85683 -2.84386 -0.75116 1.27427 -3.01904 1.15332 -0.94676 -0.15949 -2.27032 1.91279 0.13696 -3.00527 -2.71867 0.42229 -0.00265 3.13564 0.00187 3.13399 -1.72983 2.46949 0.44972 0.42121 -1.66266 2.60076 2.44183 0.35796 -1.66181 1.02019 -3.12457 -1.07327 -1.14125 0.99718 3.04848 -3.12589 -0.98746 1.06384 1.31190 -2.82200 -0.80029 -2.86727 -0.71799 1.30373 -0.86671 1.28257 -2.97890 -0.93790 -3.04639 1.14594 -3.06155 1.11315 -0.97770 1.17668 -0.93180 -3.02266 -1.09093 1.03520 3.11684 1.07670 -3.08036 -0.99872 3.10123 -1.05583 1.02581 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0.00052 0.00024 0.00049 -0.00035 -0.00048 -0.00014 -0.00027 0.00037 0.00027 0.00017 0.00007 -0.00001 -0.00009 0.00011 0.00002 -0.00006 -0.00029 0.00004 -0.00019 -0.00072 -0.00060 -0.00060 -0.00064 -0.00051 -0.00052 0.00014 -0.00014 -0.00001 0.00003 0.00004 0.00002 -0.00007 0.00001 -0.00005 0.00002 -0.00008 0.00008 0.00002 -0.00005 -0.00003 -0.00013 -0.00005 0.00007 -0.00004 -0.00007 0.00002 -0.00007 -0.00004 0.00002 0.00002 0.00004 0.00009 0.00007 0.00000 0.00003 0.00011 0.00001 0.00004 0.00013 0.00003 -0.00004 0.00007 0.00001 -0.00001 0.00000 -0.00018 0.00000 0.00004 0.00003 0.00009 -0.00025 -0.00006 -0.00022 0.00002 0.00006 0.00030 0.00005 0.00003 0.00026 -0.00026 0.00004 0.00011 -0.00022 -0.00010 0.00008 -0.00016 0.00021 -0.00009 0.00009 0.00001 -0.00003 -0.00006 0.00007 0.00000 0.00002 -0.00005 -0.00010 0.00017 -0.00003 0.00001 0.00002 -0.00037 0.00007 -0.00009 0.00016 0.00017 0.00009 -0.00012 0.00018 -0.00017 0.00018 -0.00001 -0.00005 -0.00001 -0.00002 0.00008 -0.00009 0.00001 0.00003 -0.00024 0.00012 0.00012 -0.00015 -0.00009 0.00014 -0.00015 0.00008 0.00020 -0.00021 0.00000 0.00008 -0.00009 0.00006 0.00017 -0.00003 -0.00010 0.00013 -0.00015 -0.00002 0.00018 -0.00006 0.00005 0.00000 0.00007 -0.00008 0.00001 0.00004 0.00015 0.00008 0.00002 -0.00017 -0.00013 -0.00020 -0.00004 -0.00011 -0.00069 -0.00054 -0.00060 -0.00020 -0.00020 -0.00029 0.00020 0.00020 0.00011 0.00096 0.00124 0.00119 0.00044 0.00072 0.00067 -0.00032 -0.00039 -0.00035 0.00126 0.00119 0.00123 0.00102 0.00081 -0.00054 -0.00075 0.00019 0.00019 -0.00008 0.00010 -0.00006 -0.00032 -0.00038 0.00024 -0.00002 -0.00009 -0.00002 -0.00028 -0.00034 0.00050 0.00051 0.00057 0.00010 0.00010 0.00016 0.00028 0.00028 0.00034 -0.00050 -0.00070 -0.00068 -0.00032 -0.00051 -0.00050 -0.00014 -0.00034 -0.00032 -0.00020 -0.00006 -0.00013 -0.00023 -0.00010 -0.00017 -0.00027 -0.00014 -0.00021 0.00092 0.00055 0.00082 0.00087 0.00049 0.00077 0.00116 0.00078 0.00106 0.00051 0.00025 0.00051 0.00023 -0.00003 0.00024 0.00019 -0.00007 0.00020 -0.00033 -0.00044 -0.00014 -0.00024 0.00042 0.00034 0.00023 0.00015 -0.00008 -0.00008 0.00002 0.00002 -0.00013 -0.00032 -0.00005 -0.00025 -0.00066 -0.00050 -0.00052 -0.00066 -0.00050 -0.00052 2.83732 2.84061 2.83255 2.78515 2.62222 1.98658 2.59461 2.59249 2.93767 2.92861 2.09732 2.09127 2.92589 2.09394 2.09406 2.93231 2.10895 2.10944 2.08853 2.90687 2.11326 2.08928 2.91024 2.08629 2.11163 2.08311 2.09031 2.08870 2.70167 2.70978 2.08754 2.08340 2.08920 2.08803 2.08677 2.08898 2.67519 2.06792 2.65018 2.07020 2.86985 2.07324 2.09057 2.09114 2.08075 1.89864 1.94838 1.95010 2.15569 2.03394 2.06023 2.02927 2.04432 1.90700 1.90606 1.88636 1.85725 1.85340 2.00001 1.89939 1.92139 1.86330 1.92324 1.84943 1.92184 1.94619 1.91801 1.89987 1.88329 1.89329 1.99106 1.91090 1.89467 1.91227 1.89107 1.85911 2.01171 1.91119 1.86667 1.91596 1.89212 1.85953 1.97515 1.87789 1.92864 1.89459 1.92215 1.86102 1.95218 1.93165 1.91541 1.88938 1.87873 1.89480 2.16361 2.09319 2.02639 1.96535 1.94323 1.90641 1.88936 1.87015 1.88636 1.96109 1.93267 1.91850 1.88309 1.87440 1.89178 2.10124 2.10996 2.07176 2.08543 2.09845 2.09885 2.14882 2.03033 2.10403 2.17522 2.01425 2.09368 1.94503 1.94357 1.90533 1.87298 1.89928 1.89648 1.46849 -0.68133 -2.70433 -2.65476 1.47860 -0.54439 -2.91189 1.20122 -0.80716 1.21238 -0.95769 -2.96607 1.30918 -2.88104 -0.85565 -2.84342 -0.75045 1.27494 -3.01936 1.15293 -0.94711 -0.15823 -2.26913 1.91401 0.13798 -3.00445 -2.71921 0.42154 -0.00247 3.13583 0.00179 3.13409 -1.72989 2.46917 0.44934 0.42144 -1.66268 2.60067 2.44180 0.35768 -1.66215 1.02069 -3.12406 -1.07270 -1.14115 0.99728 3.04864 -3.12561 -0.98718 1.06418 1.31140 -2.82270 -0.80097 -2.86758 -0.71850 1.30323 -0.86686 1.28223 -2.97923 -0.93810 -3.04645 1.14581 -3.06178 1.11306 -0.97787 1.17641 -0.93194 -3.02287 -1.09000 1.03575 3.11766 1.07756 -3.07987 -0.99795 3.10239 -1.05505 1.02687 -1.10698 1.00013 3.08993 3.09281 -1.08327 1.00654 1.06138 -3.11470 -1.02489 3.13741 0.01918 -0.00337 -3.12161 -3.13813 0.03588 0.00269 -3.10648 0.00343 -3.13473 3.12217 -0.01599 -0.00203 -3.13393 3.10714 -0.02476 2.12397 -2.06840 0.02559 -1.02083 1.06999 -3.11921 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000018 0.004732 0.001059 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.563980e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 2 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 18 18 18 7 8 9 6 11 33 16 17 5 6 19 20 7 21 22 10 23 24 25 12 26 27 13 28 29 30 31 32 14 15 34 35 36 37 38 39 16 40 17 41 18 42 43 44 45 1.5014 1.5033 1.4989 1.4738 1.3876 1.0512 1.373 1.3719 1.5546 1.5497 1.1099 1.1066 1.5483 1.1081 1.1081 1.5518 1.116 1.1162 1.1052 1.5383 1.1183 1.1056 1.5401 1.104 1.1174 1.1023 1.1061 1.1053 1.4297 1.4339 1.1046 1.1025 1.1055 1.1049 1.1043 1.1055 1.4156 1.0943 1.4024 1.0955 1.5188 1.0971 1.1063 1.1066 1.101 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 7 7 8 6 6 11 16 5 5 5 6 6 19 4 4 4 7 7 21 2 2 2 4 4 10 1 1 1 5 5 24 1 1 1 12 12 26 1 1 1 13 13 28 6 6 6 30 30 31 2 2 14 8 8 8 34 34 35 9 9 9 37 37 38 11 11 16 11 11 17 3 3 14 3 3 15 16 16 16 43 43 44 1 1 1 2 2 2 3 4 4 4 4 4 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 8 9 9 11 33 33 17 6 19 20 19 20 20 7 21 22 21 22 22 4 10 23 10 23 23 5 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 30 31 32 31 32 32 14 15 15 34 35 36 35 36 36 37 38 39 38 39 39 16 40 40 17 41 41 14 18 18 15 42 42 43 44 45 44 45 45 108.7983 111.6377 111.7453 123.511 116.5327 118.0256 116.2656 117.1294 109.2479 109.2238 108.078 106.4061 106.2046 114.5983 108.8222 110.0964 106.7469 110.1983 105.9595 110.1127 111.5103 109.897 108.8504 107.9046 108.4766 114.0824 109.4925 108.5474 109.5665 108.3501 106.5179 115.2835 109.4993 106.9578 109.7672 108.4008 106.5378 113.1746 107.5846 110.5125 108.5416 110.1318 106.6315 111.8522 110.6764 109.7402 108.2589 107.6426 108.5628 123.9793 119.9238 116.0968 112.6147 111.3442 109.2216 108.261 107.1471 108.0692 112.3744 110.7339 109.9169 107.8984 107.3919 108.3814 120.3943 120.8973 118.6952 119.4947 120.2336 120.2453 123.1217 116.3262 120.5518 124.6266 115.4131 119.9581 111.4399 111.3498 109.1629 107.3124 108.8301 108.668 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 11 11 11 33 33 33 6 6 33 33 17 17 16 16 6 6 6 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 2 2 2 4 4 4 23 23 23 1 1 1 26 26 26 27 27 27 1 1 1 28 28 28 29 29 29 2 2 15 15 2 2 14 14 11 11 40 40 11 11 41 41 3 3 3 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 11 11 11 11 16 16 17 17 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 5 24 25 5 24 25 12 26 27 12 26 27 13 28 29 13 28 29 4 10 23 4 10 23 14 15 14 15 14 18 15 42 7 21 22 7 21 22 7 21 22 2 10 23 2 10 23 2 10 23 1 24 25 1 24 25 1 24 25 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 16 40 16 40 17 41 17 41 3 18 3 18 3 42 3 42 43 44 45 43 44 84.1498 -39.035 -154.9404 -152.0668 84.7484 -31.157 -166.8274 68.8365 -46.23 69.4532 -54.8829 -169.9493 74.9554 -165.142 -49.0929 -162.9411 -43.0386 73.0105 -172.978 66.0802 -54.2454 -9.1381 -130.0798 109.5946 7.847 -172.1891 -155.7682 24.1956 -0.152 179.6589 0.1073 179.5644 -99.1119 141.4914 25.7673 24.1334 -95.2633 149.0126 139.9063 20.5096 -95.2145 58.4526 -179.0247 -61.4939 -65.3888 57.134 174.6648 -179.1002 -56.5774 60.9534 75.1665 -161.6889 -45.853 -164.2824 -41.1379 74.698 -49.659 73.4856 -170.6785 -53.7378 -174.5452 65.6576 -175.4138 63.7789 -56.0183 67.4189 -53.3885 -173.1856 -62.5055 59.3126 178.5818 61.6903 -176.4916 -57.2224 177.6873 -60.4946 58.7746 -63.4545 57.2889 177.0105 177.1918 -62.0648 57.6568 60.8017 -178.4549 -58.7333 179.7796 1.1238 -0.1855 -178.8414 -179.8257 2.0363 0.1409 -177.997 0.2011 -179.6022 178.8862 -0.9171 -0.1086 -179.5426 178.0291 -1.4048 121.7326 -118.4815 1.4963 -58.4512 61.3346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1805999999999 AuxInfo=1/0/N:12,13,10,18,8,9,5,4,15,17,7,14,6,16,11,3,2,1/E:(1,2)(5,6)/CRV:9.3,10.3,12.3,14.3,15.3,16.2/rA:45NNN2CCCCCCCC3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s1s5;s1;s1;s6;s2;s8;s9;s11;s11;s3s14;s3s15;s16;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s2;s12;s12;s12;s13;s13;s13;s14;s15;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.441772 0.000000 8.361799 4.216417 0.000000 3.047576 2.463755 6.554372 0.000000 2.502324 3.054721 6.817231 1.532450 0.000000 4.362875 1.489544 5.213533 1.541596 2.554440 0.000000 1.501633 4.343847 8.206982 2.543377 1.539074 3.913711 0.000000 1.502101 4.456417 7.892410 3.851341 3.070674 4.827777 2.475378 0.000000 1.501748 5.880327 9.842043 4.276759 3.821543 5.701497 2.474176 2.478524 0.000000 5.394514 2.488149 5.621315 2.530996 3.897483 1.535630 5.074359 6.026604 6.572041 0.000000 5.708286 1.390698 2.827273 3.777793 4.213714 2.534562 5.577675 5.502779 7.173622 3.223559 0.000000 2.485514 4.814266 8.043829 4.640814 4.260998 5.446177 3.801357 1.529397 3.083823 6.433233 5.772378 0.000000 2.484686 6.281646 10.439667 4.333846 4.301506 5.820357 3.086962 3.800874 1.529777 6.384638 7.654556 4.253394 0.000000 6.726426 2.460255 2.432248 4.419727 4.836767 2.980664 6.330562 6.624429 8.199904 3.463352 1.413108 7.066245 8.602759 0.000000 6.244832 2.419966 2.429331 4.862928 5.176996 3.812114 6.378682 5.746890 7.673883 4.422800 1.422065 5.718707 8.302046 2.437419 0.000000 7.971974 3.718402 1.367304 5.809648 6.131968 4.381890 7.613176 7.711046 9.460950 4.752167 2.425086 8.067933 9.940906 1.403180 2.770911 0.000000 7.577000 3.681691 1.362236 6.129281 6.382992 4.951118 7.641830 6.994343 9.018016 5.452498 2.418554 6.960265 9.682345 2.760699 1.393545 2.336206 0.000000 9.151436 4.977432 2.435632 6.791685 7.095479 5.340813 8.619415 8.973463 10.634525 5.571962 3.804997 9.448632 11.051667 2.518533 4.265111 1.494915 3.686824 0.000000 2.597748 2.675103 6.889754 1.112196 2.168901 2.197193 2.673901 3.453632 3.734746 2.858609 4.063034 3.945742 3.742847 4.960695 4.918260 6.314814 6.272079 7.432853 0.000000 3.562971 3.415468 7.374574 1.106387 2.174884 2.175408 2.864751 4.636061 4.525650 2.667488 4.659189 5.472729 4.244895 5.103881 5.835358 6.505242 7.060168 7.336077 1.759478 0.000000 3.450029 3.603873 6.969047 2.178904 1.106245 2.884953 2.171090 3.989210 4.631790 4.203115 4.568641 5.283687 5.037376 4.885865 5.661794 6.136070 6.736203 6.901447 3.084222 2.473539 0.000000 2.727995 2.646205 6.096904 2.177492 1.111331 2.708349 2.180338 2.711245 4.183604 4.195049 3.633238 3.832378 4.942957 4.384331 4.407969 5.569034 5.577332 6.637866 2.616685 3.089345 1.769151 0.000000 4.964370 2.125046 5.065559 2.190985 2.724847 1.123365 4.218929 5.372151 6.320402 2.179418 2.730675 6.184317 6.496994 2.685171 4.121464 4.040854 5.060467 4.773403 3.118567 2.607750 2.614973 2.865797 0.000000 2.186148 5.072171 8.639060 3.493075 2.177927 4.724883 1.111468 2.707495 2.870713 5.997782 6.180258 4.196742 3.717971 6.857747 6.930272 8.062621 8.112767 9.010559 3.743695 3.800465 2.425436 2.565153 4.838716 0.000000 2.129229 4.950605 8.943055 2.736716 2.176360 4.228062 1.113015 3.419260 2.582265 5.152143 6.243105 4.605339 2.636439 6.902735 7.161303 8.243164 8.442083 9.169220 2.879769 2.611713 2.558069 3.096769 4.529793 1.781287 0.000000 2.188244 5.403656 8.617386 4.734823 3.707333 5.745952 2.887682 1.111040 2.701465 7.018663 6.370974 2.178548 4.193184 7.425240 6.577465 8.456188 7.745420 9.672890 4.455097 5.444349 4.442773 3.348499 6.161601 2.688087 3.804934 0.000000 2.129732 3.667395 6.882622 3.478960 2.593437 4.182966 2.571904 1.115896 3.420122 5.514539 4.586870 2.166427 4.605694 5.658297 4.848655 6.694663 6.045734 7.940231 3.308382 4.408374 3.443373 1.889233 4.612215 2.778202 3.647019 1.784897 0.000000 2.130439 6.279932 10.109131 4.998828 4.626035 6.315190 3.415377 2.572718 1.113786 7.142863 7.519074 2.625468 2.164671 8.663833 7.831288 9.867308 9.166142 11.126824 4.292774 5.365521 5.528388 4.797665 7.028217 3.776440 3.659951 2.752200 3.653094 0.000000 2.187641 6.597181 10.452702 4.930405 4.192205 6.374392 2.688981 2.898548 1.111257 7.355720 7.849431 3.741631 2.178966 8.801591 8.374718 10.042869 9.676996 11.160233 4.578631 5.121876 4.815117 4.556091 6.847999 2.652451 2.763770 2.696738 3.803509 1.782752 0.000000 6.323554 2.726572 4.934173 3.494875 4.727318 2.188115 6.016074 6.798779 7.564351 1.097813 2.964721 7.130067 7.445800 2.923006 4.111814 4.043173 4.927097 4.773873 3.834942 3.716182 4.953812 4.854453 2.546887 6.884487 6.175662 7.791663 6.178972 8.086333 8.349681 0.000000 5.768650 3.444991 6.479669 2.822891 4.175564 2.186955 5.261261 6.595868 6.825551 1.094720 4.188857 7.134094 6.451922 4.210363 5.459228 5.477254 6.438773 6.086941 3.296788 2.513647 4.294104 4.700957 2.506902 6.166400 5.125098 7.535731 6.153001 7.507831 7.546325 1.767018 0.000000 5.245560 2.801213 6.106388 2.776171 4.255884 2.196109 5.208248 5.917129 6.306446 1.095634 3.657268 6.099168 6.021120 4.189322 4.619187 5.423860 5.738572 6.372677 2.662265 2.933600 4.781882 4.549378 3.109746 6.227834 5.254381 6.973094 5.555740 6.758309 7.201694 1.762659 1.766188 0.000000 3.933925 1.017418 4.769570 2.587248 3.169147 2.138301 4.176333 3.864031 5.317169 2.972447 2.077330 3.976395 5.770807 3.359084 2.588576 4.501574 3.972308 5.849865 2.372278 3.606318 3.967921 2.716564 2.991141 4.966838 4.830613 4.885635 3.213079 5.573905 6.120852 3.345961 3.952366 2.917586 0.000000 2.837563 5.806814 9.116872 5.372716 5.017533 6.325159 4.276228 2.190056 2.866479 7.222973 6.818897 1.096096 4.004229 8.115749 6.767580 9.141758 8.011746 10.522228 4.593851 6.076952 6.031431 4.740266 7.097286 4.624279 4.923602 2.515105 3.094241 2.058462 3.482674 7.981503 7.855759 6.800148 4.945876 0.000000 2.668695 4.241912 7.593065 4.210003 4.199914 4.896507 3.974034 2.177900 3.400856 5.695063 5.236384 1.097954 4.242723 6.576306 5.194090 7.606912 6.491510 9.012786 3.364157 5.045821 5.287404 3.842810 5.768637 4.613974 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2.523372 2.944197 5.901411 5.611674 4.052665 3.891658 6.707550 6.052114 7.904320 7.363515 9.136030 3.649166 4.220749 2.361156 2.622546 4.933847 0.000000 2.128682 3.845539 7.909786 2.738886 2.167076 3.900419 1.105224 3.359725 2.515484 4.894039 5.135982 4.668912 2.709764 6.312032 5.620379 7.574848 7.015929 8.852144 2.332003 3.489915 2.558804 3.086810 4.603281 1.780166 0.000000 2.152348 4.735605 7.408924 5.022454 3.800160 5.456974 2.760550 1.118278 2.697229 6.893211 5.398066 2.186419 4.203142 6.544219 5.352743 7.425938 6.431434 8.734708 5.210579 5.928795 4.362156 3.616358 5.689131 2.399948 3.578020 0.000000 2.109917 3.642979 6.409310 3.973161 2.800313 4.176252 2.528412 1.105632 3.409680 5.706473 4.285574 2.159279 4.637504 5.209607 4.606412 6.173210 5.679844 7.351550 4.493658 4.810118 3.491433 2.191149 4.159320 2.545800 3.605995 1.782372 0.000000 2.113175 4.170811 6.504452 5.146158 4.648188 5.303450 3.404088 2.572614 1.104004 6.337917 4.660655 2.664985 2.161464 6.061762 4.143258 6.815596 5.244740 8.309878 4.850678 6.226869 5.509496 4.835879 5.963316 3.786623 3.593812 2.791665 3.631916 0.000000 2.160846 4.847404 7.972522 4.925605 4.188285 5.590454 2.665277 2.860210 1.117419 6.660779 5.721567 3.721780 2.192031 7.101797 5.556448 8.071859 6.795394 9.518842 4.532012 5.876571 4.762246 4.646093 6.274766 2.732772 2.583815 2.621326 3.763621 1.781466 0.000000 5.532338 2.744036 4.757942 3.500643 4.833734 2.212800 5.670440 6.385891 6.332480 1.102311 2.878770 6.615823 5.853836 2.669579 4.087589 3.779170 4.830984 4.445448 3.709624 3.715682 5.588602 4.900032 2.588099 6.719306 5.781061 7.422412 6.184623 6.719723 7.292159 0.000000 5.713211 3.455446 6.393214 2.801647 4.264966 2.200814 5.370508 6.650857 6.627575 1.106100 4.139359 7.252325 6.168523 4.081874 5.458851 5.335945 6.394933 5.890230 3.107110 2.489366 4.708433 4.521666 2.481235 6.335627 5.378565 7.569602 6.302270 7.259436 7.409213 1.789572 0.000000 4.921143 2.804473 5.946619 2.722535 4.210532 2.188194 4.830506 6.096870 5.497368 1.105257 3.563132 6.613854 4.750556 3.992865 4.588661 5.205445 5.641325 6.105266 2.435273 2.971325 4.880593 4.674383 3.095526 5.914868 4.629845 6.997452 6.051667 6.090792 6.342544 1.781905 1.795387 0.000000 1.899147 1.051241 4.843253 2.536114 2.701938 2.159044 2.642927 2.803471 2.831969 3.321077 2.097930 3.214400 3.028927 3.385036 2.654314 4.546821 4.035412 5.902211 2.644453 3.613131 3.803920 2.757281 2.836426 3.632053 3.071593 3.805120 2.973270 3.192180 3.809033 3.719253 4.227425 3.411455 0.000000 2.897252 4.441254 5.708680 5.880881 5.202447 5.696548 4.307824 2.212084 2.911917 6.919292 4.486152 1.104619 4.108915 5.665301 3.791538 6.152349 4.553154 7.561351 5.954946 6.948120 6.109308 4.922341 6.019909 4.524429 4.944155 2.571168 3.102215 2.097393 3.459488 7.104996 7.843746 6.979474 3.651085 0.000000 2.853416 3.254925 4.384414 4.990062 4.491800 4.472687 4.134631 2.194612 3.580773 5.730576 3.084265 1.102481 4.553761 4.073232 2.689144 4.597815 3.471825 5.939074 5.317863 5.993608 5.483840 3.962423 4.586869 4.570755 4.938425 3.113070 2.516236 3.146069 4.379728 5.801311 6.615399 6.024834 2.774588 1.788532 0.000000 3.499677 4.826761 5.927880 6.072858 5.157766 5.860433 4.600638 2.169863 4.115396 7.258878 4.827988 1.105536 5.452820 5.719880 4.450651 6.183648 5.073360 7.403701 6.448486 7.022740 5.946141 4.547767 5.858073 4.605259 5.512305 2.491629 2.474479 3.615648 4.522853 7.441042 8.051299 7.565940 4.193906 1.778334 1.787107 0.000000 2.861718 4.050638 7.620090 3.823721 3.933390 4.505264 2.931393 4.307104 2.210868 5.057154 5.107055 5.128266 1.104869 6.423489 5.229940 7.526763 6.564136 8.914968 2.951781 4.668709 4.552495 4.750400 5.492301 3.685386 2.147007 4.617216 4.927924 3.101551 2.568820 5.761453 5.772691 4.412628 3.313644 4.997870 5.277457 6.158727 0.000000 2.789642 3.188205 6.048281 4.087485 4.388469 4.125404 3.586948 4.074332 2.189814 4.623614 3.859525 4.374264 1.104253 5.228159 3.675351 6.138807 4.924423 7.588607 3.421425 5.088746 5.299769 4.895133 5.105715 4.489181 3.282537 4.671078 4.777450 2.521332 3.113745 5.017377 5.577571 4.058872 2.552809 4.133293 4.263285 5.476352 1.786065 0.000000 3.481696 4.866049 7.606818 5.345696 5.338806 5.719510 4.134377 4.639363 2.180308 6.269043 5.570179 5.036951 1.105462 6.970258 5.215462 7.831393 6.373361 9.309710 4.570312 6.293743 6.066973 5.957537 6.681372 4.722788 3.609644 4.837887 5.534594 2.480785 2.518872 6.755796 7.138276 5.615851 4.063102 4.530204 5.273989 6.054327 1.781275 1.792010 0.000000 5.516594 2.775256 3.419661 4.234003 5.019142 2.717477 5.912005 5.839190 6.574270 2.875464 2.201844 5.747258 6.584709 1.094291 3.440156 2.165417 3.846737 2.735336 4.848469 4.600419 5.854843 4.579122 2.313472 6.802825 6.414092 6.941719 5.451575 6.727380 7.561009 2.265220 3.408127 3.785011 3.765298 6.419026 4.777651 6.320371 6.754081 5.782460 7.538575 0.000000 3.464825 2.690241 3.432046 4.950045 5.148938 4.156112 4.772014 3.862565 3.599564 4.837349 2.199607 3.197536 3.687634 3.436357 1.095504 3.871723 2.171324 5.389580 4.888112 5.984273 6.252134 5.026293 4.701451 5.595892 5.117470 4.787868 4.394114 3.169434 4.686115 4.703453 5.914256 4.815056 2.489066 3.087128 2.489140 4.133610 4.509579 2.887918 4.255788 4.372301 0.000000 5.824888 4.607849 2.092252 7.073842 7.346034 5.942683 7.151253 5.841203 5.982767 6.374871 3.448138 4.703826 6.097455 3.850738 2.169584 3.307915 1.097111 4.549614 7.151144 8.005831 8.448051 6.999593 6.210502 7.911336 7.590794 6.740062 6.233400 5.331119 7.012900 5.836431 7.408614 6.521189 4.760586 4.552889 3.831411 5.241018 6.960266 5.248319 6.486729 4.942845 2.502202 0.000000 8.009178 5.258941 3.212322 6.938584 7.798104 5.398180 8.600848 8.235331 8.878599 5.065386 4.222152 7.770977 8.763351 2.866487 4.822267 2.181447 4.376759 1.106265 7.421415 7.234105 8.638451 7.332509 5.066073 9.505116 9.060441 9.348820 7.938762 8.820438 9.941671 4.058619 5.476597 5.793630 6.218651 8.291496 6.685162 8.231891 9.063316 7.801382 9.566531 2.786350 5.896842 5.247695 0.000000 7.697319 5.273054 3.192169 6.949000 7.485238 5.478975 8.311550 7.608320 8.727009 5.622807 4.230073 7.066226 8.921971 2.884246 4.815613 2.180549 4.358538 1.106567 7.620537 7.289084 8.295240 6.797448 4.887902 9.070448 8.964526 8.680493 7.177324 8.611837 9.728224 4.821615 6.027575 6.496195 6.118283 7.724223 6.008794 7.313636 9.282704 8.076050 9.786519 2.810033 5.898518 5.225483 1.782381 0.000000 8.315015 5.890845 2.496560 7.915783 8.536493 6.388083 9.144808 8.297066 9.103629 6.358304 4.617542 7.523773 9.162070 3.444075 4.755789 2.148655 3.865761 1.101035 8.398868 8.383225 9.456903 7.949426 6.057167 9.970464 9.708867 9.372997 8.081585 8.833486 10.168332 5.410179 6.932370 7.027652 6.690619 7.962196 6.428204 7.833432 9.652141 8.213105 9.883282 3.794628 5.816160 4.490730 1.795098 1.793525 0.000000 0.5631198 0.2591303 0.2129576 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= 227 228 228 228 228 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 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= 13203 NPrTT= 65439 LenC2= 12102 LenP2D= 38450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.38D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 230 230 230 230 230 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -750.585077130920 -750.724471095718 -0.139393964798 -750.981090300536 -0.256619204818 -750.979908250799 0.001182049736 -750.994693623037 -0.014785372238 -750.995923778485 -0.001230155448 -750.995974038490 -0.000050260006 -750.995978387365 -0.000004348875 -750.996079012851 -0.000100625486 -750.996079143553 -0.000000130702 -750.996079372833 -0.000000229280 -750.996079498069 -0.000000125236 -750.996079504007 -0.000000005938 -750.996079504253 -0.000000000247 -750.996079504329 -0.000000000076 -750.996079504361 -0.000000000032 -750.996079504 16 7.473813101508e+02 -4.397801276252e+03 1.572448779114e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675796. IVT= 185716 IEndB= 185716 NGot= 402653184 MDV= 24466209 LenX= 24466209 LenY= 24411012 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.00013313e+00 6.84608184e-01 5.58440754e-02 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005687116 -0.003518120 0.015617495 0.002849521 0.013787807 0.004434878 0.009621620 -0.002195749 0.001903111 0.001004132 0.000053691 0.000395411 -0.001995813 -0.001361803 0.003280583 -0.000350820 -0.004300337 -0.001104484 -0.000064727 0.001742688 -0.005685685 0.008064348 0.006583831 -0.005827519 0.006494043 -0.003944890 -0.009666388 0.007111639 0.003195851 -0.001653659 -0.017254131 -0.003278238 -0.001734587 0.000933533 -0.002842472 -0.001263439 -0.001635765 0.001003780 -0.002689146 -0.000452579 -0.002048450 -0.001060816 0.004234745 0.001793016 0.001197292 0.002831735 -0.008110196 -0.002134193 0.003498057 -0.003421432 -0.000814408 0.012255125 0.003549929 0.004112680 0.002697348 -0.001115245 0.001458691 0.001497861 0.001960734 0.001064144 0.000156922 0.001656740 0.000777570 0.000083095 0.004317864 -0.000789693 -0.005965405 -0.004471607 -0.006127078 -0.002501309 -0.003427601 0.003381944 0.002925322 -0.003815852 0.000651495 -0.003146557 0.000440956 0.003510412 -0.007417818 -0.001270086 -0.002323799 0.002259869 0.005058744 0.002292043 0.000126038 -0.000055825 0.004892150 0.004906037 -0.000485167 -0.000375487 -0.002224432 0.007144436 0.001820027 -0.004898380 -0.003952399 -0.003571648 -0.001980098 -0.002997875 -0.001438468 -0.005050303 -0.002492143 -0.000834548 0.003042346 0.003212057 -0.002293772 0.002168495 -0.006822395 0.002152186 -0.000669546 0.005125657 0.002969299 0.002520026 -0.002260993 -0.002903032 -0.007557644 0.000393215 -0.000671319 -0.000110179 0.006774229 0.001686881 -0.006913392 -0.005568647 -0.003085921 -0.000708527 -0.000284932 -0.000283167 -0.000231228 0.005543524 -0.002079843 -0.001658472 0.003522168 0.004359365 -0.002807619 -0.002818462 -0.001545557 0.017254131 0.004401026 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -751.006948080623 -751.007003135178 -0.000055054555 -751.007080523099 -0.000077387921 -751.007078977212 0.000001545886 -751.007081483017 -0.000002505804 -751.007081431317 0.000000051700 -751.007081508113 -0.000000076797 -751.007081511709 -0.000000003595 -751.007081511835 -0.000000000126 -751.007081511895 -0.000000000060 -751.007081512 10 7.470012044530e+02 -4.540384945254e+03 1.644047357322e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675796. IVT= 185716 IEndB= 185716 NGot= 402653184 MDV= 24466209 LenX= 24466209 LenY= 24411012 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.009830 -13.984795 -13.958658 -9.936986 -9.934185 -9.930082 -9.929745 -9.928737 -9.919625 -9.907837 -9.904154 -9.899974 -9.893126 -9.886802 -9.883936 -9.881470 -9.879466 -9.869642 -0.850276 -0.841218 -0.823297 -0.730528 -0.697665 -0.695088 -0.683963 -0.667930 -0.651668 -0.612805 -0.607293 -0.569802 -0.562972 -0.547940 -0.523557 -0.518661 -0.503757 -0.456455 -0.443902 -0.435271 -0.430742 -0.420023 -0.402986 -0.401155 -0.397737 -0.393969 -0.384407 -0.365562 -0.361168 -0.359514 -0.351727 -0.348712 -0.347180 -0.335928 -0.332413 -0.325991 -0.323599 -0.319361 -0.316663 -0.314296 -0.305331 -0.303243 -0.292608 -0.290935 -0.286581 -0.283348 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0.924835 0.937512 0.949202 0.953923 0.964892 0.977250 0.987984 0.997116 1.008020 1.017236 1.024403 1.044343 1.050729 1.070069 1.072217 1.080206 1.082220 1.091574 1.112056 1.121204 1.133700 1.151661 1.154244 1.162298 1.185781 1.197209 1.208479 1.219581 1.239395 1.255362 1.269854 1.301704 1.326448 1.330343 1.361289 1.380162 1.396460 1.419398 1.428558 1.509634 1.566389 1.664247 22.356189 22.487535 22.517814 22.549881 22.557402 22.568399 22.587982 22.632596 22.639219 22.648419 22.654942 22.667238 22.683462 22.712998 22.763893 31.534306 31.566661 31.617463 22.050054 22.044825 22.046517 15.957148 15.960541 15.958918 15.958230 15.958922 15.956491 15.955691 15.957732 15.957115 15.956919 15.956461 15.953825 15.953521 15.956178 15.955631 1.693362 1.769143 1.854351 1.449714 1.470531 1.437328 1.579458 1.612331 1.470220 1.465103 1.454727 1.388196 1.488510 1.398037 1.550707 1.375404 1.360907 1.236370 1.167658 1.090277 1.173381 1.049757 1.269780 1.211424 1.026331 1.183900 1.152063 1.206704 1.066422 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2.279046 2.281903 2.551041 2.183488 2.038167 2.181066 2.215634 2.405918 2.354290 2.390409 2.833987 2.649852 2.804264 2.736700 2.882854 2.926925 3.030645 2.703371 2.839258 2.925829 2.863568 2.810317 2.744588 2.891434 2.926171 2.918678 2.903793 2.735811 2.775336 2.728333 2.620978 2.793780 2.565485 2.669134 2.727800 2.659680 2.665526 2.751573 2.641559 2.665034 2.700790 2.645454 2.651217 2.688469 2.730216 2.711583 2.710328 2.629636 2.932254 2.950397 2.787389 3.069937 2.905015 3.099524 2.853296 3.580963 3.824763 4.186082 57.408782 57.403931 57.414201 57.409202 57.409733 57.412107 57.406277 57.382469 57.385591 57.382151 57.387738 57.388734 57.382875 57.396933 57.385776 80.070118 80.069612 80.070876 7.470012044530D+02 PT10747.900S 2018-04-10T02:23:22.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H 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189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.00983 -13.98480 -13.95866 -9.93699 -9.93419 -9.93008 -9.92975 -9.92874 -9.91962 -9.90784 -9.90415 -9.89997 -9.89313 -9.88680 -9.88394 -9.88147 -9.87947 -9.86964 -0.85028 -0.84122 -0.82330 -0.73053 -0.69766 -0.69509 -0.68396 -0.66793 -0.65167 -0.61280 -0.60729 -0.56980 -0.56297 -0.54794 -0.52356 -0.51866 -0.50376 -0.45646 -0.44390 -0.43527 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228 229 230 231 232 233 234 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.15950 0.83079 0.82986 0.79823 1.12347 0.91456 0.94085 0.36047 0.10784 0.11563 1.15912 0.83107 0.81175 0.78915 0.99659 0.96592 1.15176 0.17119 0.15078 0.42667 1.15978 0.83031 0.88838 0.75238 1.05588 0.97665 0.88718 0.15096 0.13265 0.22797 1.17430 0.81414 0.72230 0.65220 0.86589 0.89597 0.89407 0.08716 0.16521 0.14413 1.17430 0.81419 0.72223 0.64192 0.88804 0.88550 0.88312 0.11323 0.13133 0.15494 1.17438 0.81418 0.73270 0.54816 0.89679 0.78818 0.89362 0.05914 0.03207 0.10950 1.17437 0.81416 0.73309 0.63261 0.87735 0.83168 0.90815 0.15545 0.08077 0.15451 1.17437 0.81421 0.73343 0.61340 0.92188 0.84959 0.84497 0.15301 0.06915 0.13478 1.17435 0.81424 0.73338 0.61426 0.88153 0.91014 0.82921 0.15450 0.15072 0.05123 1.17425 0.81427 0.72479 0.69905 0.92442 0.88991 0.89301 0.23561 0.18606 0.17480 1.17443 0.81412 0.77105 0.27849 0.88768 0.87604 0.79979 -0.08899 -0.05488 0.10603 1.17422 0.81432 0.72263 0.70555 0.91393 0.88519 0.91692 0.19859 0.16705 0.20454 1.17424 0.81434 0.72489 0.68905 0.92964 0.90166 0.87771 0.23113 0.18782 0.15424 1.17427 0.81405 0.74065 0.53623 0.89654 0.90864 0.84433 0.02505 0.22001 0.27497 1.17430 0.81409 0.74404 0.53589 0.92814 0.88385 0.82945 0.13819 0.06792 0.22684 1.17447 0.81400 0.76681 0.38043 0.91941 0.84169 0.77408 -0.02705 0.05829 0.15720 1.17444 0.81414 0.76718 0.49112 0.87331 0.90763 0.79823 0.14128 0.19676 0.21813 1.17421 0.81429 0.72602 0.71620 0.87772 0.93306 0.91850 0.16981 0.23971 0.21505 0.51227 0.29382 0.51439 0.28644 0.51343 0.28728 0.51261 0.27340 0.51642 0.27899 0.51387 0.28037 0.51718 0.27515 0.51249 0.29626 0.51752 0.26701 0.51755 0.27234 0.51288 0.29048 0.51204 0.23375 0.51069 0.28542 0.50966 0.27455 0.46213 0.15217 0.51244 0.28290 0.50902 0.22402 0.50882 0.27472 0.51230 0.27918 0.50871 0.25641 0.50896 0.27310 0.51717 0.24705 0.51489 0.26410 0.51852 0.25300 0.50844 0.27146 0.50832 0.27048 0.50730 0.24025 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 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.181194 -0.454004 -0.062150 -0.415377 -0.408799 -0.048705 -0.362144 -0.308783 -0.313576 -0.716163 0.436256 -0.702946 -0.684722 -0.434750 -0.342714 0.140663 -0.382213 -0.784572 0.193910 0.199176 0.199289 0.213993 0.204586 0.205761 0.207673 0.191246 0.215478 0.210113 0.196640 0.254213 0.203883 0.215784 0.385701 0.204666 0.266952 0.216461 0.208524 0.234874 0.217937 0.235786 0.221013 0.228481 0.220102 0.221194 0.252457 0.00000 -2.30354738e+00 9.10643750e-01 9.19445144e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.8550 2.3146 2.3370 6.7157 -111.7233 -110.7749 -113.2493 10.0414 5.4309 0.3508 0.1925 1.1409 -1.3334 10.0414 5.4309 0.3508 66.5273 2.3264 54.3210 15.6515 29.6464 35.8339 22.9074 -4.3039 20.1462 -11.8253 -4777.3355 -1989.3724 -983.8067 243.3087 375.1432 163.2634 -88.7846 316.4052 -111.8530 -1189.6442 -977.2208 -480.6232 -71.6534 110.4962 59.2372 0 -751.0070815 7.398E-9 2.915E-5 0.1431456,0.8482418,-0.9913873,7.4655135,4.037731,0.2607876 C01 [X(C15H27N3)] -2.3035474 0.9106438 0.9194451 @ 0.000022993 -0.000041600 -0.000015767 0.000035507 -0.000013451 0.000072240 -0.000005875 0.000027614 0.000015904 -0.000028385 -0.000089449 -0.000042861 -0.000004720 0.000042687 0.000066303 0.000043546 0.000036213 -0.000038993 0.000016351 0.000001830 -0.000058223 -0.000017304 0.000040420 0.000003498 0.000079543 -0.000005006 0.000019132 -0.000036073 -0.000064735 0.000029222 0.000013069 -0.000018492 -0.000058227 0.000010527 0.000041861 0.000026605 0.000000847 -0.000060830 -0.000046169 -0.000011128 0.000015200 0.000036493 -0.000009815 -0.000051062 -0.000031967 0.000082799 -0.000043053 -0.000027295 -0.000000188 0.000034812 0.000012933 -0.000119489 -0.000007529 0.000000274 0.000023869 0.000027015 0.000018217 -0.000014003 0.000026227 0.000017637 0.000007005 0.000002318 -0.000010571 0.000010319 -0.000002487 -0.000016601 0.000000712 -0.000001737 -0.000001135 -0.000008292 -0.000006828 0.000029051 0.000002347 0.000009497 0.000027154 -0.000022051 -0.000001624 0.000010480 -0.000006851 0.000014441 -0.000025308 -0.000013263 -0.000020622 0.000001021 -0.000018781 0.000007428 0.000008344 0.000012521 0.000002696 0.000001415 0.000011263 0.000021524 0.000017578 -0.000009058 0.000003729 -0.000023307 -0.000037876 0.000017845 -0.000017124 -0.000017407 -0.000003833 -0.000044335 -0.000005382 0.000010303 -0.000019904 -0.000018638 -0.000007244 0.000010219 -0.000009645 0.000044096 0.000022355 0.000012939 0.000011961 0.000011863 -0.000006381 0.000007638 0.000020869 -0.000016705 0.000008957 0.000004071 -0.000008735 0.000018013 -0.000001247 0.000001011 -0.000007486 0.000006617 0.000014216 -0.000000565 -0.000014360 0.000016518 -0.000003700 0.000009279 0.000028144 -0.000022991 -0.000005380 222.1805999999999 AuxInfo=1/0/N:12,13,10,18,8,9,5,4,15,17,7,14,6,16,11,3,2,1/E:(1,2)(5,6)/CRV:9.3,10.3,12.3,14.3,15.3,16.2/rA:45NNN2CCCCCCCC3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s1s5;s1;s1;s6;s2;s8;s9;s11;s11;s3s14;s3s15;s16;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s2;s12;s12;s12;s13;s13;s13;s14;s15;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000292431 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C15H27N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 222.1805999999999 0 1 AuxInfo=1/0/N:12,13,10,18,8,9,5,4,15,17,7,14,6,16,11,3,2,1/E:(1,2)(5,6)/CRV:9.3,10.3,12.3,14.3,15.3,16.2/rA:45NNN2CCCCCCCC3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s1s5;s1;s1;s6;s2;s8;s9;s11;s11;s3s14;s3s15;s16;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s2;s12;s12;s12;s13;s13;s13;s14;s15;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26193.inp" -scrdir="/scratch/" chk=000292431-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000292431 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000356 0.000089 0.089766 0.021862 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.465067e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1398.3292904148 234 540 234 69 69 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 0 222.1805999999999 AuxInfo=1/0/N:12,13,10,18,8,9,5,4,15,17,7,14,6,16,11,3,2,1/E:(1,2)(5,6)/CRV:9.3,10.3,12.3,14.3,15.3,16.2/rA:45NNN2CCCCCCCC3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s1s5;s1;s1;s6;s2;s8;s9;s11;s11;s3s14;s3s15;s16;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s2;s12;s12;s12;s13;s13;s13;s14;s15;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.923556 0.000000 6.327297 4.277467 0.000000 3.281735 2.478845 6.662583 0.000000 2.558993 3.077902 7.139528 1.554572 0.000000 3.674543 1.473823 5.259994 1.549743 2.648694 0.000000 1.501373 3.455018 7.391044 2.611077 1.548300 3.597567 0.000000 1.503261 3.681305 6.362510 4.275085 3.234935 4.487087 2.443045 0.000000 1.498930 3.860102 6.896511 4.337709 3.825354 4.757136 2.482048 2.485192 0.000000 4.956846 2.501469 5.513575 2.522645 3.968810 1.551779 4.860800 5.927740 5.792586 0.000000 3.858123 1.387595 2.890408 3.806148 4.349072 2.521056 4.675682 4.292269 4.658529 3.155669 0.000000 2.569318 3.932816 5.460555 5.269761 4.498278 5.060703 3.846500 1.538285 3.144540 6.403370 4.035746 0.000000 2.536823 3.857544 6.978059 4.268632 4.272346 4.657009 3.161415 3.849636 1.540058 5.312101 4.695236 4.397351 0.000000 5.143827 2.487330 2.452218 4.508710 5.178599 3.005171 5.804469 5.426030 6.059854 3.302943 1.429662 5.107888 6.089631 0.000000 4.024544 2.442691 2.456689 4.904345 5.248484 3.819315 5.188420 4.321409 4.463301 4.411249 1.433938 3.643844 4.544648 2.429754 0.000000 6.209273 3.762922 1.373046 5.915402 6.517716 4.418160 7.040945 6.325358 7.004191 4.585667 2.468971 5.696427 7.058242 1.415614 2.777467 0.000000 5.341083 3.715585 1.371882 6.193327 6.554715 4.968286 6.546659 5.432769 5.723002 5.391261 2.450132 4.475773 5.819119 2.754032 1.402420 2.331197 0.000000 7.582821 5.035835 2.457942 6.920249 7.585747 5.389772 8.294746 7.637691 8.465831 5.362248 3.864027 7.033384 8.513468 2.548789 4.295862 1.518757 3.709144 0.000000 3.265297 2.752619 6.964371 1.109894 2.187725 2.168196 2.639383 4.540199 3.963383 2.706796 4.102359 5.531783 3.558459 4.982329 5.015851 6.348231 6.356407 7.449720 0.000000 4.325300 3.404809 7.399105 1.106610 2.184978 2.143605 3.448975 5.240805 5.376321 2.674534 4.633263 6.284889 5.247453 5.093873 5.845947 6.506936 7.071754 7.335055 1.772559 0.000000 3.457793 4.136343 8.184982 2.180846 1.108089 3.481985 2.147978 4.015575 4.613331 4.643131 5.407851 5.391286 5.053689 6.138007 6.351369 7.493665 7.646533 8.472342 2.754774 2.306755 0.000000 2.753987 3.020969 6.663972 2.197386 1.108143 2.716672 2.193172 2.937890 4.211122 4.204931 4.066118 4.046301 4.885370 4.748119 4.987138 6.015234 6.182360 7.015572 3.057166 2.767863 1.769490 0.000000 4.217824 2.130085 5.253064 2.170411 2.899752 1.116035 4.097483 4.708993 5.481799 2.179738 2.807834 5.227020 5.601319 2.874477 4.193460 4.245936 5.178255 5.010541 3.078587 2.454343 3.601148 2.588237 0.000000 2.149070 4.464198 8.221605 3.539471 2.191069 4.585048 1.116227 2.523372 2.944196 5.901411 5.611675 4.052665 3.891657 6.707550 6.052114 7.904320 7.363515 9.136031 3.649166 4.220750 2.361156 2.622547 4.933847 0.000000 2.128682 3.845539 7.909786 2.738887 2.167076 3.900420 1.105224 3.359726 2.515484 4.894040 5.135983 4.668911 2.709763 6.312033 5.620379 7.574848 7.015929 8.852145 2.332003 3.489916 2.558804 3.086811 4.603281 1.780166 0.000000 2.152347 4.735605 7.408925 5.022454 3.800159 5.456975 2.760550 1.118277 2.697228 6.893210 5.398066 2.186419 4.203141 6.544219 5.352744 7.425938 6.431434 8.734708 5.210579 5.928795 4.362156 3.616358 5.689131 2.399948 3.578019 0.000000 2.109917 3.642980 6.409311 3.973161 2.800313 4.176253 2.528413 1.105633 3.409679 5.706474 4.285574 2.159279 4.637504 5.209608 4.606413 6.173210 5.679845 7.351551 4.493659 4.810119 3.491433 2.191149 4.159320 2.545801 3.605995 1.782371 0.000000 2.113174 4.170811 6.504452 5.146158 4.648187 5.303450 3.404088 2.572613 1.104003 6.337917 4.660655 2.664984 2.161464 6.061762 4.143257 6.815596 5.244740 8.309878 4.850678 6.226870 5.509496 4.835879 5.963315 3.786623 3.593812 2.791665 3.631916 0.000000 2.160845 4.847404 7.972522 4.925605 4.188284 5.590454 2.665277 2.860210 1.117419 6.660778 5.721567 3.721780 2.192030 7.101797 5.556448 8.071859 6.795393 9.518842 4.532012 5.876571 4.762246 4.646093 6.274765 2.732772 2.583815 2.621326 3.763621 1.781465 0.000000 5.532338 2.744036 4.757941 3.500643 4.833734 2.212800 5.670439 6.385891 6.332479 1.102311 2.878770 6.615823 5.853836 2.669579 4.087589 3.779170 4.830983 4.445448 3.709624 3.715682 5.588601 4.900032 2.588099 6.719306 5.781061 7.422412 6.184623 6.719722 7.292158 0.000000 5.713211 3.455445 6.393213 2.801647 4.264966 2.200813 5.370508 6.650857 6.627575 1.106100 4.139359 7.252325 6.168522 4.081873 5.458850 5.335944 6.394933 5.890230 3.107110 2.489366 4.708432 4.521666 2.481234 6.335627 5.378565 7.569602 6.302270 7.259435 7.409213 1.789572 0.000000 4.921144 2.804474 5.946619 2.722536 4.210533 2.188194 4.830506 6.096871 5.497369 1.105257 3.563132 6.613854 4.750556 3.992864 4.588661 5.205444 5.641325 6.105266 2.435274 2.971326 4.880593 4.674384 3.095526 5.914868 4.629846 6.997452 6.051668 6.090792 6.342544 1.781905 1.795387 0.000000 1.899147 1.051241 4.843254 2.536114 2.701938 2.159045 2.642926 2.803472 2.831968 3.321077 2.097930 3.214399 3.028926 3.385036 2.654314 4.546821 4.035412 5.902212 2.644454 3.613131 3.803920 2.757281 2.836427 3.632053 3.071594 3.805119 2.973270 3.192179 3.809032 3.719253 4.227425 3.411455 0.000000 2.897252 4.441255 5.708680 5.880881 5.202447 5.696549 4.307824 2.212084 2.911916 6.919293 4.486153 1.104619 4.108915 5.665302 3.791539 6.152349 4.553154 7.561351 5.954947 6.948121 6.109308 4.922341 6.019909 4.524430 4.944155 2.571168 3.102216 2.097392 3.459488 7.104996 7.843746 6.979475 3.651085 0.000000 2.853415 3.254925 4.384415 4.990061 4.491799 4.472687 4.134631 2.194612 3.580773 5.730575 3.084266 1.102480 4.553761 4.073233 2.689145 4.597815 3.471825 5.939074 5.317863 5.993608 5.483839 3.962422 4.586869 4.570755 4.938425 3.113069 2.516235 3.146069 4.379727 5.801311 6.615398 6.024835 2.774587 1.788533 0.000000 3.499676 4.826761 5.927881 6.072857 5.157765 5.860433 4.600638 2.169862 4.115395 7.258878 4.827988 1.105535 5.452819 5.719880 4.450651 6.183648 5.073360 7.403702 6.448486 7.022740 5.946140 4.547767 5.858073 4.605259 5.512305 2.491629 2.474478 3.615647 4.522853 7.441041 8.051298 7.565940 4.193905 1.778334 1.787107 0.000000 2.861719 4.050638 7.620090 3.823721 3.933390 4.505265 2.931394 4.307104 2.210869 5.057154 5.107055 5.128266 1.104869 6.423489 5.229940 7.526763 6.564136 8.914968 2.951781 4.668710 4.552495 4.750400 5.492301 3.685385 2.147007 4.617216 4.927925 3.101551 2.568820 5.761453 5.772691 4.412628 3.313643 4.997871 5.277458 6.158727 0.000000 2.789642 3.188206 6.048282 4.087485 4.388469 4.125404 3.586947 4.074332 2.189813 4.623614 3.859525 4.374264 1.104253 5.228159 3.675351 6.138807 4.924423 7.588607 3.421424 5.088746 5.299768 4.895133 5.105715 4.489181 3.282537 4.671077 4.777450 2.521332 3.113744 5.017376 5.577570 4.058872 2.552809 4.133294 4.263285 5.476351 1.786065 0.000000 3.481696 4.866049 7.606818 5.345696 5.338805 5.719510 4.134377 4.639363 2.180309 6.269043 5.570179 5.036951 1.105462 6.970258 5.215462 7.831392 6.373361 9.309710 4.570312 6.293743 6.066972 5.957537 6.681372 4.722787 3.609644 4.837887 5.534595 2.480785 2.518871 6.755796 7.138276 5.615851 4.063101 4.530204 5.273990 6.054326 1.781275 1.792010 0.000000 5.516594 2.775256 3.419661 4.234003 5.019142 2.717476 5.912005 5.839191 6.574270 2.875463 2.201844 5.747258 6.584709 1.094291 3.440156 2.165417 3.846737 2.735336 4.848470 4.600419 5.854843 4.579122 2.313472 6.802825 6.414093 6.941720 5.451576 6.727380 7.561008 2.265220 3.408126 3.785011 3.765298 6.419027 4.777651 6.320371 6.754082 5.782460 7.538575 0.000000 3.464825 2.690242 3.432047 4.950045 5.148938 4.156113 4.772013 3.862565 3.599564 4.837349 2.199608 3.197536 3.687634 3.436357 1.095504 3.871723 2.171324 5.389580 4.888113 5.984274 6.252133 5.026293 4.701451 5.595891 5.117470 4.787867 4.394114 3.169434 4.686114 4.703453 5.914255 4.815057 2.489066 3.087128 2.489140 4.133610 4.509579 2.887918 4.255788 4.372301 0.000000 5.824888 4.607849 2.092253 7.073842 7.346034 5.942684 7.151253 5.841203 5.982767 6.374871 3.448139 4.703826 6.097455 3.850739 2.169585 3.307915 1.097111 4.549614 7.151144 8.005832 8.448050 6.999593 6.210502 7.911337 7.590794 6.740062 6.233400 5.331118 7.012899 5.836431 7.408614 6.521189 4.760586 4.552889 3.831412 5.241018 6.960267 5.248319 6.486729 4.942846 2.502202 0.000000 8.009178 5.258942 3.212322 6.938584 7.798104 5.398179 8.600848 8.235331 8.878599 5.065386 4.222152 7.770977 8.763351 2.866487 4.822268 2.181447 4.376759 1.106265 7.421415 7.234105 8.638451 7.332509 5.066073 9.505117 9.060442 9.348820 7.938763 8.820438 9.941671 4.058620 5.476597 5.793630 6.218651 8.291497 6.685162 8.231891 9.063317 7.801383 9.566531 2.786350 5.896842 5.247696 0.000000 7.697319 5.273054 3.192169 6.948999 7.485238 5.478975 8.311549 7.608320 8.727009 5.622806 4.230072 7.066226 8.921971 2.884246 4.815613 2.180549 4.358538 1.106566 7.620538 7.289084 8.295240 6.797448 4.887902 9.070448 8.964527 8.680493 7.177324 8.611837 9.728224 4.821615 6.027575 6.496194 6.118283 7.724223 6.008794 7.313636 9.282704 8.076050 9.786519 2.810033 5.898518 5.225483 1.782381 0.000000 8.315014 5.890845 2.496559 7.915783 8.536493 6.388083 9.144808 8.297066 9.103628 6.358304 4.617541 7.523773 9.162069 3.444075 4.755789 2.148655 3.865761 1.101035 8.398869 8.383225 9.456903 7.949426 6.057167 9.970464 9.708867 9.372997 8.081586 8.833485 10.168331 5.410179 6.932369 7.027652 6.690619 7.962196 6.428204 7.833432 9.652141 8.213105 9.883282 3.794628 5.816159 4.490730 1.795099 1.793524 0.000000 C15H27N3 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 0 222.1805999999999 AuxInfo=1/0/N:12,13,10,18,8,9,5,4,15,17,7,14,6,16,11,3,2,1/E:(1,2)(5,6)/CRV:9.3,10.3,12.3,14.3,15.3,16.2/rA:45NNN2CCCCCCCC3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s1s5;s1;s1;s6;s2;s8;s9;s11;s11;s3s14;s3s15;s16;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s2;s12;s12;s12;s13;s13;s13;s14;s15;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5631198 0.2591303 0.2129576 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= 13203 NPrTT= 65439 LenC2= 12102 LenP2D= 38450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.38D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 230 230 230 230 230 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -750.624240919427 -750.755618283064 -0.131377363638 -750.998497065135 -0.242878782071 -750.998811130121 -0.000314064986 -751.006335735983 -0.007524605862 -751.006979924843 -0.000644188860 -751.007061501313 -0.000081576470 -751.007066504482 -0.000005003169 -751.007064121284 0.000002383198 -751.007064268758 -0.000000147474 -751.007064479049 -0.000000210291 -751.007064623599 -0.000000144551 -751.007064630324 -0.000000006725 -751.007064630542 -0.000000000218 -751.007064630600 -0.000000000057 -751.007064630613 -0.000000000014 -751.007064631 16 7.470013494588e+02 -4.540385455705e+03 1.644047751201e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676192. IVT= 186112 IEndB= 186112 NGot= 402653184 MDV= 24465813 LenX= 24465813 LenY= 24410616 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= 27495 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= 402652496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384503078. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 3.39D+02 1.10D+01. AX will form 135 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 135 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 1.23D+02 2.07D+00. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 135 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 2.57D-01 3.98D-02. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 135 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 6.99D-05 5.10D-04. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 57 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 5.02D-09 6.48D-06. 3 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 3.11D-13 4.59D-08. 1 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 2.37D-16 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 4.00D-15 Solved reduced A of dimension 601 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.619 9.354 192.748 6.705 -10.058 143.681 375.074 31.218 333.920 20.117 -33.709 238.189 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4034S 2018-04-10T02:41:22.000+02:00 -14.00984 -13.98480 -13.95865 -9.93698 -9.93419 -9.93008 -9.92975 -9.92874 -9.91960 -9.90783 -9.90415 -9.89998 -9.89312 -9.88679 -9.88393 -9.88144 -9.87947 -9.86964 -0.85028 -0.84122 -0.82329 -0.73053 -0.69766 -0.69508 -0.68396 -0.66793 -0.65167 -0.61280 -0.60729 -0.56980 -0.56297 -0.54794 -0.52355 -0.51866 -0.50376 -0.45645 -0.44390 -0.43527 -0.43074 -0.42002 -0.40298 -0.40115 -0.39773 -0.39397 -0.38440 -0.36556 -0.36116 -0.35951 -0.35172 -0.34871 -0.34718 -0.33593 -0.33241 -0.32599 -0.32360 -0.31936 -0.31666 -0.31429 -0.30533 -0.30324 -0.29261 -0.29093 -0.28658 -0.28335 -0.25528 -0.20498 -0.19103 -0.17398 -0.16222 -0.02221 -0.01344 0.06402 0.06757 0.07104 0.08111 0.09120 0.09767 0.10346 0.10587 0.10728 0.10998 0.11361 0.11972 0.12170 0.12913 0.13082 0.13459 0.14283 0.15299 0.15595 0.16111 0.16468 0.16625 0.17040 0.17130 0.17470 0.18092 0.18144 0.18448 0.19037 0.19342 0.19412 0.20562 0.20904 0.21081 0.21298 0.21735 0.22821 0.23326 0.23987 0.25277 0.26261 0.26792 0.26918 0.27226 0.27599 0.28449 0.29013 0.29276 0.29625 0.30466 0.31194 0.31783 0.32193 0.33227 0.33688 0.34065 0.34570 0.35117 0.35867 0.36603 0.36952 0.37597 0.38163 0.38538 0.39060 0.39600 0.40767 0.41818 0.42316 0.43050 0.44361 0.44774 0.45316 0.45823 0.46768 0.47410 0.47816 0.48603 0.49759 0.49850 0.51231 0.54604 0.55126 0.58191 0.58853 0.59819 0.61111 0.62270 0.64677 0.65629 0.67910 0.69208 0.70108 0.74689 0.75961 0.76951 0.80144 0.85630 0.86382 0.87497 0.88491 0.89891 0.90896 0.92484 0.93751 0.94920 0.95392 0.96489 0.97725 0.98798 0.99711 1.00802 1.01723 1.02442 1.04435 1.05073 1.07007 1.07222 1.08019 1.08223 1.09158 1.11206 1.12121 1.13370 1.15166 1.15425 1.16230 1.18578 1.19721 1.20848 1.21958 1.23942 1.25536 1.26987 1.30169 1.32645 1.33035 1.36129 1.38015 1.39647 1.41940 1.42856 1.50966 1.56643 1.66425 22.35620 22.48754 22.51781 22.54989 22.55741 22.56840 22.58799 22.63260 22.63922 22.64843 22.65495 22.66724 22.68346 22.71301 22.76391 31.53430 31.56667 31.61746 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 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.181158 -0.453872 -0.062271 -0.415311 -0.408599 -0.048949 -0.362349 -0.308754 -0.313513 -0.716229 0.436285 -0.702933 -0.684778 -0.434848 -0.342923 0.140890 -0.382110 -0.784572 0.193911 0.199165 0.199252 0.213934 0.204643 0.205782 0.207712 0.191253 0.215446 0.210106 0.196615 0.254239 0.203908 0.215797 0.385706 0.204663 0.266956 0.216441 0.208531 0.234894 0.217944 0.235818 0.221089 0.228464 0.220099 0.221173 0.252451 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N N C C C C C C C C C C C C C C C -0.181158 -0.068166 -0.062271 -0.022235 0.004587 0.155694 0.051145 0.097946 0.093208 -0.042285 0.436285 -0.014872 -0.023409 -0.199030 -0.121834 0.140890 -0.153646 -0.090848 0.00000 2.49459214e+00 7.61475702e-01 -4.22057471e-01 2.27619474e+02 9.35425778e+00 1.92747508e+02 6.70500494e+00 -1.00578950e+01 1.43681491e+02 -35.4752 -15.6446 -7.3301 -4.9107 -0.0007 -0.0002 0.0008 26.6236 36.6326 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 -35.3268 26.5949 36.6108 58.2061 71.2599 77.1537 81.5872 105.8823 110.5634 119.1587 158.0371 199.1198 207.1684 216.7613 226.5166 236.7863 259.2520 281.9607 296.9703 302.9493 344.8741 379.8014 382.7262 439.8389 446.0854 447.0591 466.6756 486.2298 505.4406 543.6383 586.2894 607.4082 694.4184 730.5957 745.3796 781.4038 800.0592 804.4138 821.7560 850.9817 855.7438 865.8471 879.6500 913.3108 921.8169 929.2420 946.5254 955.4363 966.4493 995.3725 1012.6624 1019.2553 1046.2308 1052.5500 1073.0348 1078.4774 1087.7105 1092.1902 1097.3218 1108.4239 1135.7027 1141.7485 1171.5415 1185.9860 1206.1587 1225.3595 1244.4129 1278.9808 1283.7930 1285.4044 1291.5089 1296.4428 1302.5587 1339.8904 1343.3941 1345.6808 1357.4323 1360.6403 1366.3178 1376.4987 1383.5979 1386.7439 1395.8050 1398.6355 1428.7749 1452.9466 1457.0416 1459.9501 1465.0538 1468.3358 1470.4658 1470.8997 1472.1274 1474.6309 1478.2489 1483.2322 1484.4757 1488.2642 1492.9773 1515.9963 1601.9183 1611.0145 2876.4789 2885.4651 2892.8662 2896.0171 2970.5800 2978.9239 2980.0868 2982.9815 2986.2547 2989.1224 3012.8408 3025.0149 3030.1386 3039.7672 3044.7200 3047.6885 3056.4155 3076.6895 3077.3950 3081.4880 3089.9134 3095.1998 3099.4313 3112.4934 3113.5735 3144.2878 3148.5470 1.0267 3.5045 3.2520 4.3584 2.4052 2.0538 2.5235 3.1307 2.6180 2.9905 3.1436 1.1023 2.0921 1.4867 1.9702 2.9629 2.1262 2.0218 1.9206 3.0733 2.4287 2.8980 2.6854 2.6650 2.5454 2.8585 2.6134 2.3866 2.5665 5.0576 4.4197 4.1426 2.3794 3.2607 3.3647 1.6617 1.2632 1.4158 1.3631 1.3902 1.5774 1.6790 1.7730 2.0953 1.8147 2.0084 1.3840 4.9194 1.9856 1.6523 1.8457 2.0696 1.5739 2.2368 1.9910 2.6362 1.9861 2.0113 1.8430 2.1299 1.8861 1.9434 2.0722 2.2275 2.0869 1.5146 1.1950 1.4285 1.4904 1.2331 1.1669 1.1968 1.7392 1.4283 1.4789 1.3192 1.5284 2.3045 1.2997 1.3659 1.2447 1.2096 1.2185 1.2210 3.6408 1.0933 1.4780 1.0947 1.0847 1.0762 1.2613 1.0945 1.2521 1.0696 1.0651 1.0533 1.0597 1.0607 1.0699 3.5938 5.6671 1.4242 1.0719 1.0720 1.0801 1.0733 1.0627 1.0382 1.0614 1.0377 1.0365 1.0368 1.0887 1.0981 1.0880 1.0968 1.0924 1.0891 1.0974 1.0997 1.0981 1.0975 1.1005 1.0984 1.1002 1.0875 1.0978 1.0946 1.0926 0.0008 0.0015 0.0026 0.0087 0.0072 0.0072 0.0099 0.0207 0.0189 0.0250 0.0463 0.0258 0.0529 0.0412 0.0596 0.0979 0.0842 0.0947 0.0998 0.1662 0.1702 0.2463 0.2318 0.3038 0.2984 0.3366 0.3353 0.3324 0.3863 0.8807 0.8951 0.9005 0.6760 1.0254 1.1014 0.5978 0.4764 0.5398 0.5423 0.5931 0.6806 0.7416 0.8083 1.0297 0.9086 1.0218 0.7306 2.6458 1.0927 0.9645 1.1152 1.2668 1.0150 1.4601 1.3507 1.8065 1.3845 1.4136 1.3075 1.5417 1.4333 1.4926 1.6757 1.8460 1.7888 1.3399 1.0903 1.3767 1.4472 1.2004 1.1468 1.1852 1.7385 1.5108 1.5725 1.4075 1.6593 2.5137 1.4296 1.5249 1.4038 1.3705 1.3987 1.4073 4.3790 1.3599 1.8487 1.3748 1.3718 1.3671 1.6069 1.3952 1.5988 1.3704 1.3713 1.3653 1.3759 1.3842 1.4051 4.8664 8.5682 2.1778 5.2254 5.2587 5.3259 5.3034 5.5249 5.4280 5.5536 5.4403 5.4459 5.4580 5.8223 5.9204 5.8856 5.9711 5.9666 5.9600 6.0399 6.1330 6.1272 6.1399 6.1904 6.1998 6.2270 6.2071 6.2703 6.3761 6.3815 0.3103 0.3048 0.1736 0.0266 0.0807 0.3836 0.3308 0.5877 0.5447 0.8231 0.2005 0.2349 7.9159 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