Gaussian 09 GINC-KIMIK2069 CBGUSER 000202718 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 254.22069999999985 0 1 AuxInfo=1/0/N:20,21,6,16,18,17,19,4,5,12,14,13,15,8,2,3,7,10,11,9,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(15,16)(18,19)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3/rA:44NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s8;s9;s9;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29278.inp" -scrdir="/scratch/" chk=000202718.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 000202718 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 2 3 7 4 22 23 5 24 25 6 26 27 6 28 29 30 31 8 32 33 9 34 10 11 12 14 13 15 16 35 17 36 18 37 19 38 20 39 21 40 20 41 21 42 43 44 1.5013 1.5013 1.5023 1.5375 1.1111 1.112 1.5381 1.1117 1.1111 1.5337 1.1046 1.1087 1.5337 1.1088 1.1046 1.1054 1.1061 1.5017 1.1136 1.117 1.3424 1.0954 1.4818 1.4833 1.4048 1.4045 1.4031 1.4038 1.3965 1.0892 1.3974 1.0887 1.3974 1.0886 1.3971 1.0882 1.399 1.0886 1.3986 1.0888 1.3982 1.0886 1.3988 1.0886 1.0877 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 1 4 4 22 1 1 1 5 5 24 2 2 2 6 6 26 3 3 3 6 6 28 4 4 4 5 5 30 1 1 1 8 8 32 7 7 9 8 8 10 9 9 12 9 9 13 10 10 16 11 11 17 10 10 18 11 11 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 7 7 4 22 23 22 23 23 5 24 25 24 25 25 6 26 27 26 27 27 6 28 29 28 29 29 5 30 31 30 31 31 8 32 33 32 33 33 9 34 34 10 11 11 12 14 14 13 15 15 16 35 35 17 36 36 18 37 37 19 38 38 20 39 39 21 40 40 20 41 41 21 42 42 18 43 43 19 44 44 110.9611 110.4897 110.2327 109.8228 112.7034 107.7488 109.9432 109.5877 106.9384 109.7461 107.758 112.8134 109.3596 109.8862 107.1781 111.0504 109.7072 109.2774 110.607 109.5875 106.498 111.1473 109.2275 109.6733 109.5441 110.5976 106.5336 109.853 110.1871 110.1882 110.1687 110.1998 106.1875 109.4044 113.2088 108.6409 111.4223 107.9302 106.0188 124.1161 114.6362 121.2326 121.494 123.1582 115.3472 120.1924 120.2276 119.5799 119.8853 120.2165 119.8972 120.0613 119.8092 120.1293 119.8809 119.8131 120.3052 120.0529 119.9571 119.9895 119.8884 119.842 120.2694 120.2403 119.8269 119.9328 120.225 119.8178 119.957 120.2352 119.7976 119.9673 120.2087 119.8604 119.9309 119.8292 120.0688 120.1019 119.8994 120.0502 120.0502 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 3 3 3 7 7 7 2 2 2 7 7 7 2 2 2 3 3 3 1 1 1 22 22 22 23 23 23 1 1 1 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 1 1 32 32 33 33 7 7 34 34 8 8 11 11 8 8 10 10 9 9 14 14 9 9 12 12 9 9 15 15 9 9 13 13 10 10 35 35 11 11 36 36 10 10 37 37 11 11 38 38 12 12 39 39 13 13 40 40 14 14 41 41 15 15 42 42 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 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 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 4 22 23 4 22 23 5 24 25 5 24 25 8 32 33 8 32 33 6 26 27 6 26 27 6 26 27 6 28 29 6 28 29 6 28 29 5 30 31 5 30 31 5 30 31 4 30 31 4 30 31 4 30 31 9 34 9 34 9 34 10 11 10 11 12 14 12 14 13 15 13 15 16 35 16 35 18 37 18 37 17 36 17 36 19 38 19 38 20 39 20 39 21 40 21 40 20 41 20 41 21 42 21 42 18 43 18 43 19 44 19 44 16 43 16 43 17 44 17 44 60.0 -62.9453 179.3113 -177.418 59.6366 -58.1067 -59.897 -178.8954 62.9956 177.3722 58.3738 -59.7351 74.5459 -50.3695 -167.8544 -162.4472 72.6374 -44.8476 -57.5556 179.8665 63.453 67.0024 -55.5755 -171.989 -175.7341 61.688 -54.7255 57.4621 -63.5214 -179.9301 175.4702 54.4868 -61.9219 -67.1433 171.8733 55.4646 55.1347 176.6897 -66.4599 177.1904 -61.2545 55.5958 -65.6912 55.8639 172.7142 -55.134 -176.7001 66.4536 65.6632 -55.9029 -172.7491 -177.2066 61.2273 -55.619 -158.6259 22.7792 -32.6798 148.7254 83.3294 -95.2655 -177.9272 1.7848 0.579 -179.709 -130.383 49.6152 49.8837 -130.118 -102.928 77.4353 76.8003 -102.8364 179.5754 -0.553 -0.4228 179.4488 -179.7078 0.5399 0.2905 -179.4619 -179.8973 -0.234 -0.2595 179.4038 179.8078 -0.0066 0.1713 -179.6432 0.2582 -179.8331 -179.6131 0.2957 0.1378 179.9716 -179.5239 0.3099 0.0073 -179.9799 179.7596 -0.2277 0.0393 -179.8693 179.853 -0.0557 0.0413 179.9452 -179.8673 0.0366 0.0727 179.9126 -179.7609 0.0791 -0.1743 179.9218 179.8129 -0.0909 -0.1615 179.9985 179.747 -0.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 75201 LenC2= 12958 LenP2D= 40794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 8.42D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00302 0.00406 0.00497 0.00534 0.00686 0.00772 0.01032 0.01518 0.01683 0.01740 0.01862 0.02012 0.02048 0.02067 0.02085 0.02091 0.02101 0.02103 0.02105 0.02110 0.02112 0.02113 0.02116 0.02118 0.02120 0.02125 0.02156 0.02203 0.02253 0.02894 0.03314 0.04026 0.04251 0.04447 0.04897 0.04997 0.05401 0.05597 0.05846 0.06092 0.06550 0.06614 0.07884 0.07949 0.07961 0.08503 0.08866 0.09059 0.09198 0.09847 0.11946 0.12373 0.13097 0.14861 0.15630 0.15891 0.15961 0.15998 0.15999 0.15999 0.16001 0.16003 0.16006 0.16020 0.16066 0.16088 0.18249 0.21139 0.21479 0.21971 0.22003 0.22006 0.22051 0.22754 0.23447 0.23556 0.24522 0.25109 0.26363 0.26970 0.27688 0.28126 0.28286 0.28855 0.31049 0.31666 0.31886 0.32227 0.32392 0.32439 0.32513 0.32599 0.32726 0.32740 0.32773 0.33021 0.33097 0.33178 0.33204 0.33521 0.34379 0.34877 0.34946 0.34957 0.34969 0.34971 0.34977 0.35025 0.35059 0.35077 0.35219 0.36021 0.37886 0.41604 0.41688 0.41704 0.42468 0.45178 0.45366 0.45484 0.45765 0.45920 0.45979 0.46112 0.48226 0.58505 RFO step: Lambda=-7.00722958D-08. 1 2 3 0.00157089 0.00000129 0.00000000 0.00000083 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 R45 R46 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.80459 2.80569 2.81211 2.91397 2.12606 2.08979 2.91451 2.09152 2.12333 2.92196 2.09235 2.09219 2.92138 2.09242 2.09225 2.09099 2.09796 2.85791 2.10805 2.10026 2.59245 2.07778 2.83381 2.83947 2.69009 2.69140 2.68667 2.68612 2.66722 2.07018 2.66836 2.07102 2.66575 2.07064 2.66900 2.07042 2.67271 2.07113 2.67354 2.07104 2.67332 2.07126 2.67238 2.07117 2.07071 2.07078 1.94745 1.96481 1.95365 1.93802 1.93483 1.88899 1.90090 1.92626 1.87387 1.93777 1.89003 1.94096 1.92076 1.90186 1.87133 1.93320 1.90947 1.89719 1.93184 1.91174 1.87928 1.93185 1.89684 1.91026 1.91051 1.93285 1.88045 1.92028 1.93000 1.90828 1.92954 1.90788 1.86694 1.95286 1.96427 1.85923 1.94454 1.87822 1.85789 2.24008 1.97427 2.06735 2.09283 2.14521 2.04514 2.10824 2.11623 2.05871 2.10106 2.11809 2.06376 2.11192 2.08111 2.09009 2.11052 2.07981 2.09284 2.11299 2.08279 2.08701 2.11051 2.08039 2.09202 2.10050 2.08850 2.09418 2.09851 2.08962 2.09505 2.09965 2.08949 2.09395 2.09867 2.08924 2.09525 2.08233 2.10053 2.10026 2.08419 2.09939 2.09957 1.02624 -1.08932 -3.14011 -3.04325 1.12437 -0.92642 -1.02788 -3.13842 1.09294 3.03556 0.92501 -1.12681 1.18022 -1.02514 -3.05485 -2.89259 1.18523 -0.84448 -0.98335 -3.11758 1.11785 1.15203 -0.98221 -3.02996 -3.07816 1.07079 -0.97696 0.98594 -1.11269 3.12109 3.07827 0.97965 -1.06976 -1.15761 3.02695 0.97754 0.94190 3.07841 -1.15359 3.06303 -1.08365 0.96754 -1.15061 0.98589 3.03709 -0.94285 -3.07963 1.15289 1.14760 -0.98918 -3.03985 -3.06475 1.08166 -0.96901 -2.39562 0.80610 -0.17956 3.02216 1.85089 -1.23058 -2.99453 0.14557 0.08417 -3.05892 -2.57944 0.55708 0.56356 -2.58310 -2.20935 0.95789 0.93079 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0.00003 -0.00002 0.00012 0.00002 -0.00003 0.00002 -0.00004 -0.00009 0.00000 0.00004 -0.00004 -0.00002 0.00006 -0.00006 0.00001 -0.00005 0.00005 0.00008 -0.00001 -0.00008 0.00001 0.00006 -0.00008 0.00012 -0.00021 0.00007 0.00016 -0.00032 0.00014 -0.00002 0.00009 -0.00007 0.00009 -0.00007 -0.00002 0.00017 -0.00018 0.00000 0.00001 0.00005 -0.00006 0.00000 -0.00002 0.00002 0.00002 0.00003 -0.00004 0.00000 -0.00004 0.00004 0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00003 -0.00017 -0.00024 0.00008 -0.00005 -0.00012 -0.00015 -0.00008 -0.00008 -0.00025 -0.00018 -0.00018 0.00098 0.00076 0.00068 0.00112 0.00090 0.00083 0.00023 0.00011 0.00023 0.00039 0.00027 0.00039 0.00045 0.00034 0.00045 0.00013 0.00012 0.00018 -0.00002 -0.00003 0.00003 -0.00001 -0.00002 0.00005 -0.00017 -0.00009 -0.00019 -0.00005 0.00002 -0.00007 -0.00017 -0.00010 -0.00020 0.00002 0.00002 0.00008 0.00006 0.00007 0.00012 0.00002 0.00002 0.00008 0.00022 0.00047 0.00040 0.00066 0.00043 0.00069 0.00073 0.00007 0.00045 -0.00021 -0.00004 -0.00003 0.00058 0.00059 -0.00038 0.00008 -0.00102 -0.00056 0.00028 0.00014 0.00027 0.00013 -0.00017 -0.00034 -0.00016 -0.00032 0.00037 0.00029 -0.00008 -0.00016 -0.00029 -0.00049 0.00016 -0.00004 -0.00020 -0.00013 -0.00006 0.00001 -0.00002 -0.00004 0.00007 0.00005 -0.00004 -0.00007 0.00013 0.00010 -0.00014 -0.00008 0.00006 0.00012 0.00000 0.00011 -0.00006 0.00004 0.00004 -0.00003 0.00006 -0.00001 0.00012 0.00001 0.00015 0.00005 0.00004 0.00011 -0.00002 0.00005 0.00003 -0.00012 -0.00008 -0.00005 -0.00008 0.00004 0.00001 0.00003 -0.00004 -0.00004 0.00002 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00001 0.00004 -0.00005 0.00006 -0.00001 -0.00001 -0.00005 0.00005 0.00000 0.00000 -0.00006 0.00007 0.00002 0.00000 0.00004 0.00000 0.00002 0.00000 0.00000 -0.00004 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00004 0.00006 -0.00007 -0.00007 0.00011 -0.00007 0.00002 -0.00006 0.00007 -0.00012 -0.00009 0.00007 0.00008 0.00005 0.00001 0.00009 0.00002 -0.00003 0.00003 -0.00004 -0.00007 0.00001 0.00004 -0.00005 -0.00002 0.00007 -0.00005 -0.00001 -0.00003 0.00002 0.00009 -0.00001 -0.00007 0.00002 0.00006 -0.00013 0.00010 -0.00019 0.00012 0.00014 -0.00023 0.00009 -0.00004 0.00013 -0.00009 0.00007 -0.00007 0.00000 0.00013 -0.00013 0.00000 0.00000 0.00004 -0.00004 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00004 0.00001 -0.00003 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00008 0.00003 -0.00008 0.00007 0.00002 -0.00009 -0.00021 -0.00018 -0.00017 -0.00027 -0.00023 -0.00023 0.00145 0.00125 0.00115 0.00149 0.00129 0.00120 0.00013 0.00001 0.00011 0.00023 0.00012 0.00022 0.00030 0.00018 0.00028 0.00013 0.00013 0.00020 0.00000 0.00000 0.00006 0.00008 0.00008 0.00015 -0.00014 -0.00005 -0.00014 -0.00004 0.00005 -0.00003 -0.00014 -0.00004 -0.00013 0.00004 0.00002 0.00005 0.00008 0.00006 0.00009 0.00005 0.00003 0.00006 0.00034 0.00055 0.00051 0.00072 0.00060 0.00081 0.00056 -0.00004 0.00032 -0.00027 0.00005 0.00008 0.00061 0.00064 -0.00037 0.00001 -0.00095 -0.00056 0.00029 0.00011 0.00026 0.00008 -0.00018 -0.00034 -0.00015 -0.00031 0.00032 0.00024 -0.00006 -0.00013 -0.00025 -0.00047 0.00013 -0.00009 -0.00019 -0.00013 -0.00001 0.00005 -0.00002 -0.00001 0.00006 0.00006 -0.00003 -0.00006 0.00013 0.00010 -0.00012 -0.00008 0.00010 0.00014 0.00000 0.00009 -0.00006 0.00002 0.00003 -0.00003 0.00003 -0.00004 0.00011 0.00002 0.00014 0.00005 0.00004 0.00010 0.00000 0.00006 2.80462 2.80556 2.81203 2.91393 2.12598 2.08982 2.91453 2.09156 2.12329 2.92192 2.09236 2.09220 2.92139 2.09243 2.09226 2.09102 2.09795 2.85795 2.10800 2.10033 2.59245 2.07778 2.83376 2.83952 2.69009 2.69140 2.68661 2.68620 2.66724 2.07017 2.66840 2.07102 2.66576 2.07064 2.66900 2.07038 2.67272 2.07112 2.67353 2.07104 2.67333 2.07126 2.67240 2.07117 2.07070 2.07078 1.94749 1.96487 1.95358 1.93795 1.93494 1.88892 1.90092 1.92621 1.87394 1.93766 1.88994 1.94103 1.92084 1.90192 1.87133 1.93330 1.90949 1.89716 1.93187 1.91170 1.87921 1.93186 1.89688 1.91021 1.91049 1.93292 1.88040 1.92028 1.92998 1.90831 1.92963 1.90787 1.86687 1.95289 1.96432 1.85910 1.94464 1.87803 1.85800 2.24021 1.97404 2.06744 2.09279 2.14534 2.04506 2.10831 2.11616 2.05871 2.10119 2.11796 2.06376 2.11192 2.08116 2.09005 2.11052 2.07980 2.09286 2.11299 2.08280 2.08700 2.11050 2.08036 2.09206 2.10051 2.08848 2.09420 2.09852 2.08964 2.09503 2.09965 2.08948 2.09396 2.09866 2.08927 2.09524 2.08232 2.10055 2.10025 2.08420 2.09937 2.09958 1.02633 -1.08929 -3.14018 -3.04318 1.12438 -0.92651 -1.02809 -3.13860 1.09276 3.03529 0.92478 -1.12704 1.18167 -1.02390 -3.05370 -2.89110 1.18652 -0.84328 -0.98322 -3.11757 1.11796 1.15226 -0.98209 -3.02974 -3.07786 1.07098 -0.97668 0.98607 -1.11256 3.12129 3.07827 0.97964 -1.06970 -1.15753 3.02702 0.97768 0.94176 3.07835 -1.15373 3.06299 -1.08360 0.96751 -1.15075 0.98585 3.03695 -0.94281 -3.07961 1.15294 1.14768 -0.98912 -3.03976 -3.06470 1.08168 -0.96895 -2.39528 0.80665 -0.17905 3.02288 1.85149 -1.22977 -2.99397 0.14553 0.08449 -3.05919 -2.57939 0.55716 0.56417 -2.58246 -2.20973 0.95790 0.92983 -2.18573 3.11274 -0.01682 -0.02397 3.12965 -3.11275 0.05904 0.02394 -3.08746 -3.13928 0.00658 -0.02293 3.12293 3.13160 0.01503 0.01549 -3.10107 0.00933 -3.13069 3.13883 -0.00119 0.01405 -3.13051 -3.13184 0.00679 -0.00924 -3.13533 3.10209 -0.02401 0.00086 -3.13316 3.11726 -0.01676 0.00604 3.13590 -3.13713 -0.00726 0.00279 3.13568 -3.13584 -0.00294 -0.00608 -3.13595 3.11997 -0.00990 -0.01016 3.14013 3.12384 -0.00906 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000011 0.006967 0.001571 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.244780e-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 R46 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 2 3 7 4 22 23 5 24 25 6 26 27 6 28 29 30 31 8 32 33 9 34 10 11 12 14 13 15 16 35 17 36 18 37 19 38 20 39 21 40 20 41 21 42 43 44 1.4841 1.4847 1.4881 1.542 1.1251 1.1059 1.5423 1.1068 1.1236 1.5462 1.1072 1.1071 1.5459 1.1073 1.1072 1.1065 1.1102 1.5123 1.1155 1.1114 1.3719 1.0995 1.4996 1.5026 1.4235 1.4242 1.4217 1.4214 1.4114 1.0955 1.412 1.0959 1.4107 1.0957 1.4124 1.0956 1.4143 1.096 1.4148 1.0959 1.4147 1.0961 1.4142 1.096 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 2 2 3 1 1 1 4 4 22 1 1 1 5 5 24 2 2 2 6 6 26 3 3 3 6 6 28 4 4 4 5 5 30 1 1 1 8 8 32 7 7 9 8 8 10 9 9 12 9 9 13 10 10 16 11 11 17 10 10 18 11 11 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 7 7 4 22 23 22 23 23 5 24 25 24 25 25 6 26 27 26 27 27 6 28 29 28 29 29 5 30 31 30 31 31 8 32 33 32 33 33 9 34 34 10 11 11 12 14 14 13 15 15 16 35 35 17 36 36 18 37 37 19 38 38 20 39 39 21 40 40 20 41 41 21 42 42 18 43 43 19 44 44 111.5809 112.5754 111.9358 111.0404 110.8577 108.2312 108.9138 110.3668 107.3649 111.0262 108.2905 111.2088 110.0514 108.9688 107.219 110.7644 109.4048 108.7011 110.6861 109.5344 107.6748 110.6866 108.681 109.4501 109.4641 110.7443 107.742 110.0242 110.5811 109.3366 110.5544 109.3133 106.9676 111.8908 112.5442 106.5263 111.4141 107.6141 106.4491 128.347 113.1175 118.4505 119.9101 122.9117 117.1781 120.793 121.251 117.9554 120.3821 121.3576 118.2446 121.0042 119.239 119.7531 120.9239 119.1646 119.9111 121.0652 119.335 119.5771 120.923 119.1975 119.8637 120.3498 119.6625 119.9876 120.236 119.7264 120.0374 120.3009 119.7189 119.9743 120.2448 119.7046 120.0492 119.3088 120.3517 120.336 119.4155 120.2862 120.2965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 3 3 3 7 7 7 2 2 2 7 7 7 2 2 2 3 3 3 1 1 1 22 22 22 23 23 23 1 1 1 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 1 1 32 32 33 33 7 7 34 34 8 8 11 11 8 8 10 10 9 9 14 14 9 9 12 12 9 9 15 15 9 9 13 13 10 10 35 35 11 11 36 36 10 10 37 37 11 11 38 38 12 12 39 39 13 13 40 40 14 14 41 41 15 15 42 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 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 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 4 22 23 4 22 23 5 24 25 5 24 25 8 32 33 8 32 33 6 26 27 6 26 27 6 26 27 6 28 29 6 28 29 6 28 29 5 30 31 5 30 31 5 30 31 4 30 31 4 30 31 4 30 31 9 34 9 34 9 34 10 11 10 11 12 14 12 14 13 15 13 15 16 35 16 35 18 37 18 37 17 36 17 36 19 38 19 38 20 39 20 39 21 40 21 40 20 41 20 41 21 42 21 42 18 43 18 43 19 44 19 44 16 43 16 43 17 44 17 58.7994 -62.4137 -179.9149 -174.3655 64.4214 -53.0799 -58.8931 -179.8183 62.6207 173.9246 52.9994 -64.5616 67.6217 -58.7365 -175.0302 -165.733 67.9089 -48.3849 -56.3417 -178.6243 64.048 66.0064 -56.2762 -173.6039 -176.3654 61.352 -55.9757 56.4902 -63.7523 178.8252 176.3721 56.1296 -61.2929 -66.3263 173.4312 56.0087 53.9671 176.3797 -66.0957 175.4988 -62.0886 55.4361 -65.9251 56.4875 174.0122 -54.0213 -176.4497 66.0555 65.7524 -56.676 -174.1708 -175.5972 61.9744 -55.5203 -137.2588 46.186 -10.2879 173.1569 106.0482 -70.507 -171.5739 8.3405 4.8224 -175.2631 -147.7911 31.9185 32.2896 -148.0007 -126.5865 54.8828 53.3301 -125.2005 178.3304 -0.9701 -1.3886 179.3109 -178.3372 3.402 1.3805 -176.8804 -179.8858 0.3628 -1.3101 178.9385 179.4413 0.8878 0.8801 -177.6734 0.5454 -179.368 179.8423 -0.0712 0.8058 -179.364 -179.4446 0.3856 -0.5276 -179.6381 177.7291 -1.3814 0.0563 -179.5122 178.6002 -0.9683 0.346 179.6692 -179.7408 -0.4176 0.158 179.6632 -179.6717 -0.1665 -0.3548 -179.6781 178.7535 -0.5699 -0.5844 179.9104 178.9826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.22069999999985 AuxInfo=1/0/N:20,21,6,16,18,17,19,4,5,12,14,13,15,8,2,3,7,10,11,9,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(15,16)(18,19)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3/rA:44NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s8;s9;s9;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.501252 0.000000 1.501342 2.473940 0.000000 2.486600 1.537513 2.929506 0.000000 2.485990 2.927261 1.538105 2.510399 0.000000 2.936221 2.531848 2.533767 1.533718 1.533672 0.000000 1.502251 2.467666 2.463893 3.825416 3.822783 4.341791 0.000000 2.451702 3.050623 3.761343 4.383907 4.912568 5.274892 1.501697 0.000000 3.709269 4.119515 4.949457 5.534895 6.186781 6.483954 2.513661 1.342414 0.000000 4.880838 5.160413 6.225677 6.442242 7.336020 7.560536 3.877629 2.464952 1.481764 0.000000 4.406291 4.790116 5.391616 6.310571 6.785290 7.094023 2.996197 2.486013 1.483259 2.505491 0.000000 5.895099 5.888666 7.272360 7.166169 8.357028 8.387814 4.919948 3.596558 2.502580 1.404832 3.023980 0.000000 5.304881 5.941784 6.088087 7.446014 7.565279 8.082505 3.809137 3.443992 2.498508 3.234649 1.403066 3.797754 0.000000 5.341939 5.817147 6.654306 6.932520 7.659254 8.027112 4.497163 3.055459 2.502757 1.404525 3.652403 2.427809 4.070578 0.000000 4.704575 4.725898 5.613592 6.246176 6.951786 7.021385 3.468415 3.269735 2.503323 3.458640 1.403824 3.547608 2.429577 4.776015 0.000000 7.083321 7.050214 8.500761 8.215434 9.507522 9.513117 6.195599 4.788303 3.783806 2.426791 4.358451 1.396516 4.942732 2.797753 4.895261 0.000000 6.282037 6.850145 6.882718 8.372193 8.399448 8.895591 4.796230 4.687161 3.780767 4.503540 2.423812 4.806855 1.397392 5.404574 2.798983 5.899285 0.000000 6.633162 6.992746 7.981613 8.015321 8.904166 9.199734 5.867719 4.398941 3.784602 2.427150 4.814494 2.797831 5.154011 1.397358 5.844701 2.420376 6.393372 0.000000 5.786749 5.831518 6.469523 7.330214 7.854535 7.948319 4.532223 4.561428 3.783871 4.665870 2.424316 4.611372 2.799377 5.951689 1.397110 5.858442 2.421450 6.959519 0.000000 7.405485 7.540286 8.816264 8.601221 9.755617 9.883878 6.598428 5.115515 4.286579 2.804825 5.103219 2.423918 5.525681 2.423901 5.897400 1.399004 6.612118 1.398215 6.923614 0.000000 6.493031 6.804842 7.055917 8.323112 8.532616 8.836764 5.102671 5.144203 4.283735 5.094806 2.800483 5.152829 2.424180 6.217453 2.423891 6.306708 1.398646 7.199603 1.398823 7.242148 0.000000 2.185407 1.111132 2.792130 2.182654 3.378497 2.838951 2.757605 3.530085 4.378114 5.531798 4.720662 6.108517 5.884614 6.390156 4.357260 7.350169 6.599698 7.586928 5.289203 8.011801 6.344994 0.000000 2.123199 1.111955 3.421693 2.178694 3.920305 3.492054 2.669333 2.663669 3.580903 4.395668 4.431612 5.009762 5.692704 5.078039 4.404646 6.095083 6.694376 6.153256 5.644241 6.600359 6.676310 1.786332 0.000000 2.123175 3.421433 1.111656 3.919650 2.176041 3.491155 2.666810 3.923479 5.072592 6.332505 5.492734 7.502771 5.956703 6.607747 5.930128 8.704976 6.757587 7.950235 6.735572 8.904577 7.114890 3.798521 4.232520 0.000000 2.186775 2.794141 1.111051 3.382343 2.182381 2.841517 2.755217 4.202748 5.220315 6.604769 5.372595 7.540705 6.043729 7.214143 5.370574 8.845171 6.636756 8.570707 6.033803 9.305403 6.633545 2.654504 3.799006 1.788791 0.000000 3.444579 2.174722 3.931850 1.104576 3.478351 2.182860 4.633666 5.064715 6.082669 6.896364 6.813317 7.435329 8.044380 7.480030 6.570077 8.433663 8.920848 8.475339 7.623523 8.912826 8.736482 2.486712 2.521220 4.969134 4.207275 0.000000 2.754910 2.172275 3.349226 1.108722 2.796095 2.172948 4.123511 4.431428 5.640627 6.373110 6.627587 7.171345 7.731972 6.651496 6.755621 8.099891 8.785445 7.647294 7.943358 8.317143 8.881363 3.092116 2.471465 4.146269 4.066670 1.773392 0.000000 2.753941 3.346880 2.172244 2.795259 1.108849 2.172445 4.120715 4.977113 6.308758 7.313299 7.100742 8.411053 7.851931 7.437889 7.441094 9.462471 8.812524 8.613658 8.450856 9.556090 9.086719 4.063231 4.148165 2.466055 3.091522 3.809522 2.623649 0.000000 3.443973 3.929522 2.174818 3.478307 1.104591 2.182713 4.630128 5.842703 7.084630 8.295810 7.560194 9.337984 8.234489 8.617349 7.697089 10.519480 8.965249 9.889088 8.477390 10.771332 9.078939 4.202931 4.969242 2.519207 2.485113 4.333442 3.810264 1.773918 0.000000 3.925899 3.492319 3.493734 2.178170 2.177895 1.105439 5.380336 6.229419 7.465121 8.462340 8.150675 9.282977 9.149577 8.845554 8.089251 10.344875 9.990175 9.957677 9.033567 10.656497 9.939079 3.848449 4.331341 4.328940 3.850256 2.534136 2.486179 2.485485 2.533509 0.000000 3.390633 2.834858 2.837094 2.178706 2.178814 1.106134 4.595010 5.665535 6.765814 7.938541 7.165684 8.673640 8.153083 8.561583 6.901782 9.868459 8.816044 9.772397 7.678968 10.371782 8.602381 2.693300 3.852040 3.853461 2.696689 2.498636 3.090520 3.090333 2.498781 1.768415 0.000000 2.194414 2.696889 2.867868 4.158277 4.272425 4.606151 1.113618 2.171826 2.730048 4.188423 2.686239 5.002910 3.560159 5.071761 2.756850 6.365034 4.294213 6.420134 3.659449 6.974941 4.337675 2.517600 2.949667 3.218864 2.714160 4.808058 4.695647 4.801380 4.978057 5.700523 4.595272 0.000000 2.139462 3.419863 2.578339 4.618421 4.025886 4.879241 1.117044 2.129723 2.973642 4.300907 3.294150 5.472860 3.699493 4.722019 3.998315 6.710014 4.644420 6.115817 4.886071 6.985437 5.164899 3.712663 3.728914 2.299852 2.893923 5.530409 4.838295 4.248989 4.663251 5.883859 5.155164 1.781707 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AuxInfo=1/0/N:20,21,6,16,18,17,19,4,5,12,14,13,15,8,2,3,7,10,11,9,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(15,16)(18,19)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3/rA:44NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s8;s9;s9;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.484123 0.000000 1.484705 2.455181 0.000000 2.494734 1.542009 2.931721 0.000000 2.495235 2.932751 1.542295 2.533328 0.000000 2.944383 2.541502 2.540294 1.546236 1.545929 0.000000 1.488102 2.472401 2.463637 3.834374 3.828660 4.362251 0.000000 2.485916 3.042419 3.795574 4.387667 4.956042 5.302274 1.512339 0.000000 3.709831 3.958428 4.997226 5.376393 6.205055 6.401843 2.596847 1.371868 0.000000 4.907021 5.085825 6.273041 6.351672 7.365546 7.524921 3.936677 2.486449 1.499588 0.000000 4.339838 4.421132 5.427008 5.935050 6.741671 6.843786 3.132545 2.525833 1.502584 2.562208 0.000000 6.018805 5.928675 7.412804 7.161918 8.468641 8.438864 5.102010 3.721872 2.541828 1.423532 3.002296 0.000000 5.570241 5.794337 6.534392 7.322590 7.939730 8.154295 4.220455 3.649359 2.537704 3.126963 1.421723 3.320666 0.000000 5.317594 5.725941 6.639349 6.841130 7.644726 7.972536 4.448987 2.996636 2.548176 1.424229 3.818901 2.440436 4.249932 0.000000 4.244393 3.961583 5.206342 5.423819 6.418891 6.278761 3.346414 3.180812 2.549727 3.699778 1.421435 3.942251 2.440181 5.010521 0.000000 7.210429 7.121946 8.634120 8.242506 9.618345 9.582417 6.357374 4.903353 3.841184 2.467484 4.391166 1.411430 4.524987 2.818787 5.335215 0.000000 6.485043 6.595576 7.293289 8.116511 8.711316 8.850740 5.188736 4.872984 3.839313 4.470581 2.465456 4.423573 1.412036 5.639282 2.820478 5.554115 0.000000 6.635781 6.953743 7.979257 7.964999 8.900823 9.173903 5.845736 4.377973 3.845263 2.468158 4.985224 2.820057 5.245096 1.410653 6.166749 2.441410 6.563759 0.000000 5.392171 5.062605 6.136323 6.456042 7.355454 7.161983 4.510468 4.534504 3.847522 4.887041 2.465489 4.903665 2.820404 6.232142 1.412375 6.227827 2.442689 7.319878 0.000000 7.483844 7.578256 8.890781 8.608975 9.818442 9.920802 6.678504 5.175779 4.358717 2.859350 5.224938 2.451490 5.368496 2.450495 6.310142 1.414339 6.536426 1.414661 7.326578 0.000000 6.414670 6.292330 7.122492 7.744747 8.455037 8.414360 5.315105 5.238494 4.357659 5.207795 2.855140 5.114270 2.450999 6.503219 2.450868 6.332149 1.414779 7.498920 1.414164 7.434088 0.000000 2.158098 1.125060 2.752427 2.183630 3.359704 2.828083 2.788870 3.535777 4.214046 5.478011 4.282861 6.186719 5.602975 6.320745 3.504688 7.469688 6.183325 7.580777 4.373915 8.093956 5.670038 0.000000 2.110093 1.105867 3.399404 2.188079 3.930754 3.504694 2.650281 2.623136 3.328106 4.264808 3.931267 4.997860 5.347216 4.957833 3.592438 6.135530 6.242915 6.102771 4.824898 6.623001 6.032254 1.797599 0.000000 2.112047 3.400602 1.106786 3.929521 2.184988 3.502054 2.639335 3.965635 5.201173 6.429050 5.698957 7.678337 6.654779 6.630126 5.702019 8.861270 7.459996 7.969388 6.629503 8.996844 7.452992 3.750377 4.209900 0.000000 2.161920 2.758912 1.123619 3.363112 2.183528 2.829665 2.783667 4.233595 5.248117 6.646910 5.363403 7.686414 6.402918 7.198556 4.928548 8.990294 6.959716 8.576302 5.638032 9.392333 6.623832 2.578053 3.754529 1.795486 0.000000 3.445066 2.176748 3.928626 1.107223 3.502442 2.196891 4.640265 5.049697 5.849432 6.753404 6.287231 7.374623 7.694786 7.360458 5.606393 8.422057 8.398662 8.409438 6.538117 8.899061 7.897827 2.482500 2.528469 4.972567 4.172433 0.000000 2.766072 2.167562 3.348329 1.107140 2.818475 2.182070 4.109550 4.429977 5.495910 6.277920 6.303189 7.145265 7.688011 6.557137 6.003163 8.098318 8.623723 7.584074 7.162719 8.300612 8.399903 3.092905 2.482900 4.161327 4.051516 1.787756 0.000000 2.763743 3.345622 2.167640 2.815939 1.107261 2.180983 4.101414 5.015320 6.341311 7.343238 7.098853 8.507576 8.301856 7.425285 6.952420 9.552058 9.208721 8.601485 8.016802 9.600355 9.086275 4.046128 4.159310 2.479466 3.092151 3.838813 2.648992 0.000000 3.446017 3.930736 2.177547 3.502975 1.107173 2.197323 4.632560 5.885452 7.122683 8.338969 7.558639 9.462083 8.684933 8.613970 7.191793 10.640126 9.368949 9.892798 8.008774 10.841362 9.066172 4.170064 4.974326 2.524733 2.481883 4.359120 3.840983 1.788580 0.000000 3.941286 3.506135 3.505135 2.195014 2.194403 1.106506 5.399189 6.260014 7.378530 8.419234 7.886958 9.314723 9.218391 8.792280 7.317947 10.395093 9.931713 9.929161 8.199924 10.681457 9.478476 3.842794 4.353442 4.350097 3.843598 2.559938 2.506621 2.506079 2.559365 0.000000 3.373726 2.829559 2.827353 2.181783 2.181212 1.110192 4.609822 5.671508 6.647415 7.880568 6.847114 8.714084 8.113187 8.486437 6.093731 9.934525 8.643368 9.734999 6.785730 10.404517 8.054023 2.657170 3.843620 3.840874 2.658377 2.500400 3.094689 3.093817 2.501152 1.781536 0.000000 2.175261 2.766214 2.827362 4.224315 4.266534 4.654068 1.115534 2.182545 2.777493 4.262644 2.727646 5.242884 3.745089 5.034302 2.645187 6.595388 4.471754 6.430358 3.605887 7.110447 4.419211 2.614920 3.009458 3.109559 2.686554 4.884789 4.738061 4.775240 4.948375 5.749120 4.635214 0.000000 2.095376 3.399781 2.578227 4.589425 3.999292 4.874195 1.111411 2.130648 3.193548 4.408100 3.761829 5.690509 4.588174 4.668607 4.187149 6.875543 5.565954 6.056258 5.245463 7.038802 5.854532 3.746451 3.678696 2.264400 2.982319 5.507415 4.761876 4.165671 4.648967 5.867722 5.171275 1.783758 0.000000 2.690740 3.304355 4.024349 4.373759 4.956468 5.351509 2.191307 1.099516 2.127945 2.666010 3.508825 3.970993 4.566959 2.688934 4.198279 4.930341 5.862834 3.970616 5.581737 4.937734 6.293865 4.070729 2.822039 4.125095 4.703322 5.090368 4.139131 4.774241 5.938305 6.190636 5.917264 3.116923 2.574837 0.000000 6.127341 5.862117 7.478621 7.136223 8.554311 8.399619 5.216478 4.014555 2.746562 2.179449 2.679144 1.095490 2.989149 3.434936 3.335765 2.174140 3.839917 3.915538 4.110256 3.441390 4.334521 5.930150 4.954524 7.845940 7.604545 7.237897 7.272749 8.725097 9.522541 9.302896 8.543400 5.142738 5.921406 4.483031 0.000000 6.011929 6.402915 7.003183 7.912215 8.420639 8.761966 4.601915 3.850462 2.736862 2.928334 2.177377 3.196429 1.095934 3.778048 3.433503 4.193899 2.176753 4.652468 3.916301 4.837067 3.442768 6.363428 5.913713 6.986968 6.997438 8.362670 8.153436 8.667437 9.177749 9.810784 8.825166 4.332468 4.786136 4.602054 3.175767 0.000000 4.856039 5.515389 6.063993 6.580912 7.060366 7.570763 4.022913 2.740778 2.759221 2.181323 4.129058 3.435207 4.615443 1.095738 5.307024 3.913961 6.025949 2.171747 6.571696 3.439417 6.881807 6.195635 4.908526 5.915553 6.712874 7.242052 6.241376 6.764715 7.980843 8.377000 8.147730 4.761248 4.030392 2.238629 4.343406 4.135955 0.000000 3.621027 3.044199 4.635110 4.431622 5.679264 5.363768 3.084564 3.029870 2.757290 3.935376 2.177218 4.260008 3.433252 5.173790 1.095620 5.626257 3.915837 6.346274 2.176289 6.544009 3.441830 2.564554 2.664472 5.298970 4.407799 4.536520 5.052363 6.220675 6.503667 6.364693 5.196594 2.523608 4.096767 3.933753 3.725188 4.338808 5.414924 0.000000 8.090135 7.869630 9.519532 8.966345 10.487583 10.345841 7.257696 5.844244 4.714002 3.455452 5.034451 2.173578 5.064402 3.914763 5.830265 1.095993 5.890212 3.436842 6.555085 2.179697 6.591231 8.134926 6.853421 9.807773 9.814041 9.037666 8.866664 10.465429 11.515236 11.146443 10.643139 7.401585 7.837142 5.934465 2.497478 4.808710 5.009887 6.146375 0.000000 7.460767 7.653959 8.222028 9.182617 9.676619 9.886308 6.107176 5.770085 4.711434 5.164664 3.453940 5.037662 2.174774 6.214842 3.916406 6.000461 1.095945 7.018073 3.437960 6.932966 2.180589 7.253197 7.305705 8.301049 7.880932 9.487714 9.670738 10.160058 10.298824 10.974511 9.675054 5.415417 6.361031 6.717071 4.517870 2.501973 6.610196 5.011741 6.261215 0.000000 7.166433 7.603840 8.445461 8.516915 9.297985 9.671986 6.448743 5.049764 4.720273 3.456494 5.936492 3.916001 6.173192 2.173546 7.142898 3.436690 7.509221 1.096064 8.323922 2.179902 8.491686 8.321342 6.808545 8.337808 9.133937 9.026190 8.026349 8.884493 10.266510 10.371593 10.316619 7.139218 6.524306 4.478201 5.011477 5.501207 2.494977 7.291198 4.345914 7.916152 0.000000 5.710776 5.177336 6.327081 6.425495 7.413106 7.048132 5.063279 5.257849 4.723077 5.794961 3.453851 5.769815 3.916324 7.150250 2.174904 7.074694 3.438157 8.239420 1.096018 8.214860 2.180222 4.317777 5.044507 6.941275 5.706560 6.369554 7.245755 8.171338 8.006855 8.038793 6.531849 4.114394 5.861981 6.277583 4.916915 5.012179 7.478558 2.501087 7.336629 4.347302 9.250833 0.000000 8.519524 8.594545 9.929575 9.560292 10.811857 10.898782 7.751884 6.246679 5.454470 3.955121 6.291141 3.445276 6.359868 3.444266 7.359676 2.183416 7.467719 2.183539 8.332408 1.095771 8.389305 9.135485 7.618631 10.022979 10.460808 9.818756 9.194809 10.543476 11.843562 11.618862 11.414135 8.203955 8.088224 5.944548 4.346817 5.779788 4.344400 7.591828 2.515842 7.783945 2.515728 9.209179 0.000000 7.351008 7.184361 7.951024 8.591284 9.263006 9.182791 6.296986 6.312942 5.453464 6.272338 3.950950 6.088436 3.444783 7.566848 3.444774 7.240209 2.183145 8.521208 2.182701 8.386567 1.095811 6.463411 6.982249 8.289869 7.348211 8.687543 9.312261 9.961353 9.804839 10.235892 8.723199 5.338037 6.806078 7.376917 5.251549 4.348703 7.957471 4.347816 7.397889 2.516012 9.517917 2.515812 9.302654 0.000000 0.3899080 0.1801770 0.1377391 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= 249 249 249 249 249 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 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= 14878 NPrTT= 75201 LenC2= 12971 LenP2D= 40895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 9.09D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 249 249 249 249 249 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -829.145175672858 -829.271798579198 -0.126622906340 -829.486073097697 -0.214274518500 -829.487471985833 -0.001398888136 -829.493044471698 -0.005572485865 -829.494017344608 -0.000972872910 -829.494052739872 -0.000035395264 -829.494060235539 -0.000007495667 -829.494131409170 -0.000071173631 -829.494136956013 -0.000005546843 -829.494135751982 0.000001204031 -829.494137267293 -0.000001515311 -829.494137269971 -0.000000002678 -829.494137270141 -0.000000000170 -829.494137270168 -0.000000000026 -829.494137270164 0.000000000003 -829.494137270 16 8.256994633265e+02 -5.024280063516e+03 1.819798077224e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218318 IEndB= 218318 NGot= 402653184 MDV= 402517299 LenX= 402517299 LenY= 402451322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.55486099e-01 3.47355849e-01 1.48516935e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002700136 0.017894187 0.003381001 0.006486580 -0.010812963 -0.007840625 0.004767923 -0.010563587 -0.006735354 0.002168349 -0.004287699 0.004332072 -0.003327381 0.001041927 -0.005561562 -0.005177910 -0.003380367 0.001315279 -0.007569189 -0.007459337 -0.008164946 -0.012984903 -0.003469548 -0.001904974 0.015553669 -0.000990595 0.004177055 -0.008486413 0.002735155 -0.003089944 -0.005537024 -0.007140272 0.000523964 0.001866841 0.004999989 0.004475491 0.002968160 -0.001209022 -0.004613565 -0.001933881 -0.003901223 -0.004639528 -0.001912323 -0.000532995 0.004065569 0.005075019 0.001292311 0.008781027 0.004382159 0.006225662 -0.007595964 0.001899996 -0.006948320 -0.007562990 -0.002889986 0.004364852 0.009686167 0.008816718 -0.005951035 0.000505960 0.000987880 0.010049179 0.002105076 -0.001864589 0.006201859 0.000811008 -0.002116188 0.002279302 -0.001336005 0.000468949 -0.000037762 0.002991286 -0.000207797 0.003809832 0.004595854 0.000057105 0.000539075 0.002439149 0.000496388 0.001786457 -0.000892118 0.001596786 0.000867878 0.001043023 -0.001588859 0.001835265 -0.000535857 -0.000887259 -0.000903357 -0.000018699 0.000704420 0.002599456 0.000942551 -0.001516160 0.000330753 0.000783234 -0.003733592 -0.002141207 0.003010507 0.001123224 -0.001667553 -0.000549542 -0.001024820 0.002841748 0.002711461 0.001238425 -0.002231639 -0.003977858 -0.003221843 0.000778555 -0.003606588 -0.002389509 -0.003712672 0.003127234 0.002883000 0.000167624 0.004201089 0.001865499 0.003148149 -0.003393287 0.001643873 -0.003118780 -0.003803686 -0.001429120 0.002149902 0.004527988 0.004847746 -0.002895388 0.000259200 0.000600176 0.005416203 0.001030848 0.017894187 0.004683069 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -829.505207547759 -829.505233566517 -0.000026018758 -829.505233457123 0.000000109394 -829.505233685904 -0.000000228781 -829.505233705187 -0.000000019283 -829.505233712388 -0.000000007202 -829.505233712496 -0.000000000107 -829.505233712545 -0.000000000049 -829.505233712564 -0.000000000019 -829.505233713 9 8.249844311441e+02 -5.015730764868e+03 1.815862385086e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218318 IEndB= 218318 NGot= 402653184 MDV= 402517299 LenX= 402517299 LenY= 402451322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.981279 -9.916375 -9.915822 -9.914069 -9.913149 -9.910655 -9.908694 -9.906658 -9.906346 -9.906079 -9.904556 -9.903917 -9.903700 -9.903576 -9.903121 -9.901615 -9.900275 -9.898462 -9.886428 -9.885420 -9.884747 -0.835122 -0.785334 -0.770520 -0.731347 -0.711943 -0.674980 -0.673882 -0.672148 -0.668779 -0.661405 -0.611557 -0.564037 -0.553691 -0.547433 -0.543124 -0.535843 -0.525325 -0.488235 -0.484035 -0.465404 -0.445372 -0.434773 -0.414358 -0.414169 -0.403992 -0.398521 -0.395019 -0.392752 -0.381233 -0.377853 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2.958535 2.909448 2.976845 3.918504 57.409029 57.405393 57.410532 57.410021 57.406435 57.405765 57.412752 57.404582 57.404352 57.397445 57.402778 57.388844 57.394613 57.379697 57.384731 57.398273 57.398800 57.393311 57.376755 57.387851 80.072879 8.249844311441D+02 PT6474.700S Tue Nov 7 12:26:43 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 N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.089661 -0.364004 -0.372677 -0.402556 -0.395521 -0.400676 -0.420914 -0.371261 0.201750 0.321747 0.283008 -0.402830 -0.416960 -0.434343 -0.424677 -0.231957 -0.223112 -0.230700 -0.233590 -0.248184 -0.249251 0.177155 0.229632 0.211143 0.174982 0.192579 0.206094 0.205000 0.192466 0.213105 0.191815 0.230004 0.217236 0.279680 0.249671 0.247036 0.252752 0.257600 0.227584 0.229925 0.227939 0.230202 0.231068 0.231700 0.00000 -9.91065 -9.90869 -9.90666 -9.90635 -9.90608 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -13.98128 -9.91637 -9.91582 -9.91407 -9.91315 -9.91065 -9.90869 -9.90666 -9.90635 -9.90608 -9.90456 -9.90392 -9.90370 -9.90358 -9.90312 -9.90161 -9.90028 -9.89846 -9.88643 -9.88542 -9.88475 -0.83512 -0.78533 -0.77052 -0.73135 -0.71194 -0.67498 -0.67388 -0.67215 -0.66878 -0.66140 -0.61156 -0.56404 -0.55369 -0.54743 -0.54312 -0.53584 -0.52533 -0.48823 -0.48404 -0.46540 -0.44537 -0.43477 -0.41436 -0.41417 -0.40399 -0.39852 -0.39502 -0.39275 -0.38123 -0.37785 -0.37183 -0.36930 -0.36642 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1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15942 0.83084 0.83217 0.75990 0.89929 1.17401 0.93079 0.06070 0.36342 0.05577 1.17434 0.81419 0.73074 0.63548 0.92975 0.90913 0.78902 0.14127 0.17030 0.05536 1.17435 0.81421 0.73159 0.62477 0.81603 0.89616 0.91264 0.04788 0.16330 0.18041 1.17429 0.81422 0.72338 0.62791 0.85586 0.89507 0.90854 0.05719 0.17225 0.17357 1.17429 0.81423 0.72379 0.62447 0.88902 0.90052 0.86918 0.12521 0.16770 0.10151 1.17431 0.81428 0.72419 0.61335 0.87925 0.91198 0.86131 0.14192 0.19760 0.08197 1.17430 0.81410 0.72855 0.68289 0.83074 0.89404 0.92116 0.05249 0.16795 0.17860 1.17443 0.81392 0.74889 0.56886 0.89238 0.92234 0.76725 0.04930 0.17486 0.25360 1.17437 0.81384 0.75056 0.43712 0.91227 0.87868 0.80333 -0.04679 -0.18036 0.19637 1.17439 0.81382 0.75195 0.48275 0.87757 0.84690 0.86548 -0.03648 0.02477 -0.09439 1.17437 0.81381 0.74880 0.50743 0.85937 0.89504 0.83934 -0.00153 -0.09655 0.00476 1.17439 0.81397 0.75232 0.56384 0.87754 0.86628 0.86614 0.08496 0.18947 0.19936 1.17440 0.81397 0.75213 0.55876 0.85801 0.90779 0.84226 0.19988 0.04652 0.24367 1.17439 0.81398 0.75126 0.56054 0.88960 0.84184 0.87872 0.15193 0.14829 0.20192 1.17439 0.81394 0.75187 0.55973 0.85363 0.91678 0.83908 0.23282 0.10460 0.17330 1.17441 0.81413 0.75496 0.52402 0.88830 0.84643 0.87019 0.12247 0.08365 0.15227 1.17442 0.81414 0.75470 0.52543 0.85728 0.91284 0.83389 0.16359 0.06651 0.12497 1.17441 0.81413 0.75433 0.52733 0.87848 0.85635 0.86981 0.03552 0.19338 0.13060 1.17441 0.81413 0.75395 0.52626 0.85372 0.90587 0.84593 0.15222 0.01343 0.19718 1.17442 0.81416 0.75504 0.53495 0.89449 0.85146 0.85520 0.15767 0.14768 0.06385 1.17442 0.81416 0.75451 0.53971 0.84406 0.92443 0.83314 0.09397 0.14526 0.12228 0.51004 0.32967 0.51654 0.25424 0.51728 0.27333 0.51038 0.32444 0.51382 0.29594 0.51203 0.28196 0.51215 0.28373 0.51394 0.29537 0.51568 0.27054 0.51306 0.29874 0.51219 0.25518 0.51070 0.27659 0.51361 0.23791 0.51520 0.23248 0.51527 0.23235 0.51653 0.24118 0.51729 0.22447 0.51627 0.25907 0.51614 0.25734 0.51631 0.25948 0.51632 0.25728 0.51602 0.25586 0.51598 0.25561 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 N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.066323 -0.349582 -0.361330 -0.402277 -0.389940 -0.400170 -0.444826 -0.365841 0.260608 0.293224 0.255154 -0.388276 -0.397391 -0.412462 -0.420136 -0.230833 -0.227764 -0.234344 -0.237107 -0.248917 -0.245955 0.160295 0.229218 0.209387 0.165178 0.190239 0.206006 0.204128 0.190690 0.213783 0.188206 0.232628 0.212709 0.248482 0.252314 0.252378 0.242296 0.258245 0.224654 0.226527 0.224202 0.226392 0.228120 0.228413 0.00000 -1.65352245e-01 2.99377759e-01 5.90934705e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4203 0.7609 0.1502 0.8822 -116.6460 -120.6561 -122.2342 -1.9850 -1.1402 3.9350 3.1994 -0.8106 -2.3888 -1.9850 -1.1402 3.9350 45.4587 30.8191 -11.4378 38.1729 -16.2239 4.7647 7.1484 -1.0536 -0.7633 2.1744 -6948.2601 -2840.4612 -846.9567 -317.7772 78.4681 -163.2223 -125.2444 -3.5564 -212.4305 -1601.8805 -1319.8417 -627.7240 -91.6500 -71.0296 -92.3009 0 -829.5052337 4.109E-9 2.15E-5 2.3786793,-0.6026904,-1.7759889,-1.4758286,-0.8476936,2.9255603 C01 [X(C20H23N1)] -0.1653522 0.2993778 0.0590935 @ -0.000018064 -0.000017346 -0.000030638 -0.000030194 0.000053512 0.000037860 0.000024255 0.000033044 0.000013688 -0.000005602 0.000035164 -0.000032899 0.000016631 -0.000000295 0.000020496 0.000018355 -0.000008354 -0.000009575 -0.000047294 0.000035685 0.000032661 0.000056785 0.000001684 -0.000001507 -0.000022743 -0.000073470 0.000033149 -0.000014692 0.000034587 0.000004264 0.000081945 0.000058803 -0.000083266 -0.000024980 -0.000003149 0.000008361 -0.000024729 -0.000036407 0.000018120 -0.000009659 0.000013903 -0.000010615 -0.000023896 -0.000017814 0.000058190 0.000012777 -0.000004912 -0.000000728 0.000000158 0.000021189 0.000018116 0.000002186 -0.000006209 -0.000006593 -0.000010624 -0.000005909 0.000008461 0.000012513 -0.000001257 0.000010163 0.000008880 0.000003973 -0.000009766 0.000000807 -0.000033494 -0.000005123 0.000006674 -0.000012355 -0.000003429 0.000018518 0.000005270 -0.000014605 0.000008709 -0.000014387 -0.000008425 0.000000122 -0.000008362 0.000003919 -0.000002419 -0.000001709 0.000000705 -0.000007542 -0.000002168 -0.000004606 0.000003124 0.000001824 -0.000014656 -0.000009290 -0.000000987 0.000010985 -0.000006180 -0.000004854 -0.000002638 0.000002895 -0.000019189 -0.000001168 -0.000005211 -0.000021393 -0.000024933 -0.000021043 0.000003378 -0.000019975 0.000003853 -0.000003485 0.000004904 0.000000803 -0.000003395 0.000002980 -0.000003329 -0.000008879 0.000005247 0.000007403 0.000007396 -0.000018489 -0.000003238 0.000000943 0.000002753 0.000001159 0.000003347 0.000004307 -0.000003040 -0.000002153 0.000000682 0.000002673 0.000002683 0.000000262 -0.000003383 -0.000003027 -0.000000730 0.000005928 -0.000001425 0.000004092 254.22069999999985 AuxInfo=1/0/N:20,21,6,16,18,17,19,4,5,12,14,13,15,8,2,3,7,10,11,9,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(15,16)(18,19)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3/rA:44NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s8;s9;s9;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000202718 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C20H23N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 254.22069999999985 0 1 AuxInfo=1/0/N:20,21,6,16,18,17,19,4,5,12,14,13,15,8,2,3,7,10,11,9,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(15,16)(18,19)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3/rA:44NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s8;s9;s9;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30113.inp" -scrdir="/scratch/" chk=000202718-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 000202718 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000052 0.073112 0.026056 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.309203e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1545.3787074326 256 596 256 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.22069999999985 AuxInfo=1/0/N:20,21,6,16,18,17,19,4,5,12,14,13,15,8,2,3,7,10,11,9,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(15,16)(18,19)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3/rA:44NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s8;s9;s9;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.484122 0.000000 1.484705 2.455182 0.000000 2.494734 1.542009 2.931721 0.000000 2.495235 2.932752 1.542295 2.533328 0.000000 2.944383 2.541503 2.540294 1.546236 1.545928 0.000000 1.488102 2.472400 2.463637 3.834373 3.828660 4.362251 0.000000 2.485917 3.042418 3.795574 4.387667 4.956042 5.302274 1.512340 0.000000 3.709831 3.958427 4.997225 5.376393 6.205055 6.401842 2.596846 1.371867 0.000000 4.907021 5.085824 6.273042 6.351672 7.365546 7.524921 3.936677 2.486449 1.499589 0.000000 4.339838 4.421131 5.427007 5.935049 6.741671 6.843785 3.132545 2.525833 1.502584 2.562209 0.000000 6.018804 5.928674 7.412803 7.161917 8.468641 8.438863 5.102009 3.721872 2.541829 1.423532 3.002296 0.000000 5.570242 5.794337 6.534392 7.322590 7.939731 8.154295 4.220456 3.649360 2.537705 3.126964 1.421724 3.320667 0.000000 5.317594 5.725941 6.639349 6.841130 7.644726 7.972536 4.448988 2.996636 2.548177 1.424228 3.818901 2.440436 4.249933 0.000000 4.244392 3.961582 5.206342 5.423819 6.418891 6.278760 3.346413 3.180811 2.549727 3.699778 1.421434 3.942250 2.440182 5.010520 0.000000 7.210429 7.121946 8.634120 8.242506 9.618346 9.582418 6.357374 4.903352 3.841184 2.467483 4.391166 1.411430 4.524987 2.818787 5.335215 0.000000 6.485044 6.595575 7.293289 8.116511 8.711316 8.850740 5.188736 4.872984 3.839314 4.470582 2.465456 4.423573 1.412036 5.639282 2.820478 5.554115 0.000000 6.635781 6.953742 7.979257 7.964998 8.900823 9.173903 5.845736 4.377973 3.845264 2.468158 4.985224 2.820057 5.245096 1.410652 6.166748 2.441410 6.563759 0.000000 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9.552058 9.208721 8.601485 8.016801 9.600356 9.086276 4.046128 4.159309 2.479466 3.092150 3.838813 2.648992 0.000000 3.446017 3.930736 2.177547 3.502975 1.107173 2.197322 4.632560 5.885452 7.122683 8.338969 7.558639 9.462082 8.684933 8.613970 7.191793 10.640127 9.368949 9.892798 8.008773 10.841362 9.066173 4.170064 4.974325 2.524733 2.481883 4.359120 3.840982 1.788579 0.000000 3.941285 3.506135 3.505135 2.195014 2.194402 1.106505 5.399189 6.260013 7.378529 8.419234 7.886957 9.314722 9.218391 8.792279 7.317946 10.395093 9.931713 9.929161 8.199924 10.681457 9.478476 3.842794 4.353442 4.350097 3.843597 2.559937 2.506620 2.506078 2.559365 0.000000 3.373726 2.829560 2.827354 2.181784 2.181212 1.110193 4.609823 5.671509 6.647415 7.880569 6.847113 8.714084 8.113188 8.486437 6.093731 9.934525 8.643368 9.734999 6.785730 10.404518 8.054024 2.657170 3.843620 3.840874 2.658376 2.500400 3.094689 3.093817 2.501152 1.781536 0.000000 2.175261 2.766214 2.827362 4.224315 4.266535 4.654068 1.115534 2.182544 2.777492 4.262644 2.727645 5.242883 3.745089 5.034302 2.645186 6.595387 4.471754 6.430357 3.605887 7.110447 4.419211 2.614920 3.009457 3.109560 2.686554 4.884789 4.738061 4.775241 4.948376 5.749120 4.635215 0.000000 2.095376 3.399781 2.578227 4.589425 3.999292 4.874195 1.111412 2.130648 3.193548 4.408100 3.761829 5.690509 4.588174 4.668607 4.187148 6.875543 5.565954 6.056258 5.245462 7.038802 5.854532 3.746450 3.678696 2.264400 2.982319 5.507415 4.761876 4.165671 4.648967 5.867722 5.171275 1.783758 0.000000 2.690739 3.304354 4.024349 4.373759 4.956468 5.351508 2.191307 1.099516 2.127945 2.666010 3.508825 3.970992 4.566960 2.688934 4.198278 4.930341 5.862834 3.970616 5.581737 4.937734 6.293866 4.070729 2.822039 4.125095 4.703322 5.090369 4.139131 4.774241 5.938305 6.190636 5.917264 3.116922 2.574837 0.000000 6.127341 5.862117 7.478621 7.136222 8.554311 8.399619 5.216478 4.014554 2.746563 2.179449 2.679144 1.095490 2.989149 3.434935 3.335764 2.174140 3.839917 3.915538 4.110256 3.441390 4.334521 5.930149 4.954524 7.845940 7.604545 7.237897 7.272749 8.725097 9.522541 9.302895 8.543400 5.142737 5.921406 4.483031 0.000000 6.011929 6.402915 7.003183 7.912216 8.420639 8.761966 4.601916 3.850462 2.736862 2.928334 2.177377 3.196429 1.095934 3.778049 3.433503 4.193899 2.176754 4.652468 3.916302 4.837066 3.442769 6.363428 5.913713 6.986969 6.997438 8.362670 8.153437 8.667438 9.177750 9.810784 8.825166 4.332468 4.786136 4.602055 3.175767 0.000000 4.856039 5.515388 6.063993 6.580912 7.060367 7.570763 4.022913 2.740778 2.759221 2.181323 4.129058 3.435206 4.615444 1.095738 5.307023 3.913961 6.025949 2.171747 6.571696 3.439417 6.881807 6.195635 4.908526 5.915554 6.712874 7.242053 6.241376 6.764716 7.980843 8.377000 8.147730 4.761247 4.030393 2.238630 4.343406 4.135955 0.000000 3.621027 3.044198 4.635109 4.431621 5.679264 5.363767 3.084563 3.029869 2.757290 3.935376 2.177218 4.260008 3.433253 5.173790 1.095620 5.626258 3.915837 6.346274 2.176289 6.544009 3.441831 2.564553 2.664471 5.298970 4.407799 4.536520 5.052363 6.220674 6.503666 6.364693 5.196594 2.523608 4.096767 3.933753 3.725189 4.338809 5.414924 0.000000 8.090136 7.869630 9.519533 8.966345 10.487584 10.345841 7.257696 5.844244 4.714003 3.455452 5.034451 2.173579 5.064402 3.914763 5.830265 1.095993 5.890212 3.436842 6.555086 2.179697 6.591231 8.134926 6.853422 9.807774 9.814042 9.037667 8.866664 10.465429 11.515236 11.146443 10.643140 7.401585 7.837143 5.934465 2.497479 4.808709 5.009887 6.146375 0.000000 7.460767 7.653958 8.222028 9.182617 9.676620 9.886308 6.107176 5.770086 4.711435 5.164665 3.453941 5.037662 2.174773 6.214843 3.916406 6.000461 1.095945 7.018074 3.437960 6.932966 2.180588 7.253197 7.305705 8.301049 7.880932 9.487714 9.670739 10.160058 10.298824 10.974511 9.675054 5.415417 6.361031 6.717071 4.517870 2.501974 6.610197 5.011741 6.261216 0.000000 7.166433 7.603839 8.445461 8.516915 9.297985 9.671986 6.448743 5.049764 4.720273 3.456494 5.936493 3.916002 6.173193 2.173546 7.142898 3.436690 7.509221 1.096064 8.323922 2.179903 8.491686 8.321341 6.808546 8.337809 9.133937 9.026190 8.026349 8.884494 10.266510 10.371593 10.316619 7.139218 6.524306 4.478201 5.011478 5.501207 2.494977 7.291199 4.345914 7.916153 0.000000 5.710776 5.177335 6.327081 6.425494 7.413105 7.048132 5.063279 5.257849 4.723077 5.794961 3.453850 5.769815 3.916325 7.150251 2.174904 7.074694 3.438158 8.239420 1.096018 8.214859 2.180223 4.317776 5.044507 6.941275 5.706560 6.369553 7.245755 8.171338 8.006855 8.038792 6.531848 4.114394 5.861980 6.277583 4.916915 5.012180 7.478558 2.501087 7.336629 4.347302 9.250833 0.000000 8.519525 8.594545 9.929576 9.560293 10.811857 10.898782 7.751885 6.246679 5.454471 3.955121 6.291142 3.445276 6.359869 3.444266 7.359676 2.183417 7.467719 2.183540 8.332409 1.095772 8.389305 9.135486 7.618632 10.022979 10.460809 9.818757 9.194810 10.543477 11.843562 11.618862 11.414136 8.203955 8.088225 5.944549 4.346818 5.779788 4.344400 7.591829 2.515842 7.783946 2.515729 9.209179 0.000000 7.351008 7.184360 7.951024 8.591283 9.263006 9.182791 6.296986 6.312941 5.453464 6.272338 3.950950 6.088436 3.444782 7.566848 3.444774 7.240208 2.183145 8.521208 2.182701 8.386566 1.095810 6.463410 6.982248 8.289869 7.348211 8.687543 9.312261 9.961352 9.804839 10.235891 8.723199 5.338037 6.806078 7.376917 5.251549 4.348703 7.957470 4.347815 7.397889 2.516012 9.517917 2.515812 9.302655 0.000000 C20H23N 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 0 254.22069999999985 AuxInfo=1/0/N:20,21,6,16,18,17,19,4,5,12,14,13,15,8,2,3,7,10,11,9,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(15,16)(18,19)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3/rA:44NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s8;s9;s9;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3899080 0.1801770 0.1377391 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= 14878 NPrTT= 75201 LenC2= 12971 LenP2D= 40895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 9.09D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 249 249 249 249 249 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -829.179041032448 -829.299825221880 -0.120784189433 -829.492765162318 -0.192939940438 -829.492425738595 0.000339423724 -829.503966514870 -0.011540776275 -829.505297447525 -0.001330932655 -829.505336408616 -0.000038961091 -829.505344020481 -0.000007611865 -829.505226304446 0.000117716035 -829.505232819412 -0.000006514966 -829.505231039974 0.000001779439 -829.505233208922 -0.000002168948 -829.505233220233 -0.000000011311 -829.505233220772 -0.000000000539 -829.505233220898 -0.000000000126 -829.505233220895 0.000000000003 -829.505233221 16 8.249844538930e+02 -5.015730680762e+03 1.815862286216e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218746 IEndB= 218746 NGot= 402653184 MDV= 402516871 LenX= 402516871 LenY= 402450894 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652484 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 4.84D+02 1.38D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 1.31D+02 1.75D+00. 132 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 5.12D-01 4.92D-02. 132 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 1.37D-04 6.72D-04. 72 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 2.25D-08 1.15D-05. 3 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 2.02D-12 8.15D-08. 3 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 1.06D-15 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 606 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.501 -9.963 241.195 7.075 14.747 163.301 451.783 -10.062 438.365 18.761 53.698 305.476 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5963.400S Tue Nov 7 12:51:44 2017 -13.98127 -9.91638 -9.91583 -9.91407 -9.91316 -9.91065 -9.90869 -9.90666 -9.90635 -9.90608 -9.90456 -9.90392 -9.90371 -9.90357 -9.90312 -9.90161 -9.90028 -9.89847 -9.88643 -9.88542 -9.88475 -0.83512 -0.78533 -0.77052 -0.73135 -0.71194 -0.67498 -0.67388 -0.67215 -0.66878 -0.66141 -0.61156 -0.56404 -0.55369 -0.54743 -0.54313 -0.53584 -0.52532 -0.48823 -0.48404 -0.46540 -0.44537 -0.43477 -0.41436 -0.41417 -0.40399 -0.39852 -0.39502 -0.39275 -0.38124 -0.37785 -0.37183 -0.36930 -0.36642 -0.35703 -0.34892 -0.33726 -0.32758 -0.32306 -0.32123 -0.31641 -0.30827 -0.30181 -0.29599 -0.29381 -0.28514 -0.27596 -0.26763 -0.26521 -0.25342 -0.22834 -0.22524 -0.22176 -0.19105 -0.15820 -0.06158 -0.04128 -0.04033 -0.02967 0.01550 0.08146 0.09105 0.09578 0.10095 0.10195 0.10768 0.11012 0.11193 0.11950 0.12235 0.13102 0.13318 0.13498 0.13865 0.14049 0.14365 0.14979 0.15513 0.15557 0.16084 0.16575 0.17341 0.17922 0.18291 0.18909 0.19700 0.20306 0.20424 0.20789 0.21183 0.21334 0.21801 0.22254 0.22656 0.22845 0.23321 0.23630 0.24197 0.25421 0.26134 0.26493 0.26803 0.28223 0.28912 0.29129 0.29391 0.30144 0.30245 0.31181 0.31929 0.32892 0.33214 0.33635 0.34415 0.34620 0.35001 0.35524 0.36160 0.36296 0.36770 0.37132 0.37424 0.37622 0.38222 0.38863 0.39286 0.39765 0.40520 0.40802 0.41281 0.41616 0.42529 0.42925 0.43225 0.43622 0.43882 0.45123 0.45550 0.46689 0.46810 0.47518 0.48048 0.48431 0.50072 0.50932 0.52297 0.52781 0.53636 0.54916 0.55982 0.57187 0.58379 0.58835 0.59150 0.61639 0.62301 0.62697 0.63215 0.63899 0.64705 0.66694 0.67436 0.67794 0.71216 0.71507 0.73093 0.77850 0.80224 0.81945 0.83514 0.85203 0.85491 0.88163 0.89857 0.92020 0.92075 0.93161 0.94090 0.94545 0.95121 0.97011 0.97686 0.98973 1.00511 1.01557 1.02972 1.03761 1.04437 1.05460 1.06498 1.09863 1.11071 1.11251 1.12791 1.14358 1.14815 1.15752 1.17104 1.17481 1.19405 1.19781 1.20860 1.23654 1.24695 1.28304 1.28348 1.31955 1.35686 1.38288 1.41071 1.43133 1.47837 1.50504 1.50797 1.59542 22.29898 22.42169 22.49254 22.52030 22.55607 22.56191 22.59417 22.59595 22.60037 22.61148 22.64376 22.66381 22.67258 22.67650 22.68272 22.68902 22.69467 22.76207 22.78239 22.78792 31.55651 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 N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.066404 -0.349579 -0.361256 -0.402329 -0.389909 -0.400150 -0.444711 -0.365949 0.260571 0.293311 0.254996 -0.388183 -0.397163 -0.412571 -0.420135 -0.230903 -0.227740 -0.234292 -0.237074 -0.248904 -0.245931 0.160281 0.229244 0.209364 0.165160 0.190241 0.206002 0.204123 0.190674 0.213781 0.188197 0.232607 0.212694 0.248478 0.252271 0.252340 0.242330 0.258254 0.224702 0.226513 0.224169 0.226360 0.228111 0.228410 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N C C C C C C C C C C C C C C C C C C C C -0.066404 0.039946 0.013268 -0.006086 0.004887 0.001828 0.000590 -0.117471 0.260571 0.293311 0.254996 -0.135912 -0.144824 -0.170241 -0.161881 -0.006200 -0.001228 -0.010123 -0.010714 -0.020793 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