Gaussian 09 GINC-KIMIK2076 CBGUSER 000066609 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 234.18799999999987 0 1 AuxInfo=1/0/N:11,12,13,14,15,16,18,19,9,10,17,8,5,6,7,3,4,2,1/E:(1,2,3,4,5,6)(7,8)(9,10)(13,14)(16,17)/CRV:9.3,10.3,12.3,13.3,14.3,15.3/rA:48ONCCC3C3C3C3C3C3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s5s6;;s5s8;s6s8;s3;s3;s3;s4;s4;s4;s2s8;s2;s2;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s1;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13888.inp" -scrdir="/scratch/" chk=000066609.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000066609 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 16 14 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 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 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 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 R47 R48 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 8 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 19 7 42 17 18 19 5 11 12 13 6 14 15 16 7 9 7 10 9 10 17 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 43 44 45 46 47 48 1.3639 0.9736 1.4517 1.4663 1.4662 1.5377 1.5455 1.5441 1.544 1.4935 1.5595 1.5594 1.5639 1.3726 1.3738 1.3949 1.395 1.3947 1.395 1.4914 1.0811 1.0841 1.0965 1.0934 1.0964 1.0968 1.097 1.0931 1.0968 1.0969 1.0984 1.0971 1.0952 1.0964 1.0964 1.0959 1.0959 1.0979 1.0961 1.0939 1.0991 1.0987 1.0944 1.0964 1.0965 1.0957 1.0958 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 7 17 17 18 5 5 5 11 11 12 6 6 6 14 14 15 3 3 7 4 4 7 1 1 5 9 9 10 5 5 8 6 6 8 3 3 3 22 22 23 3 3 3 25 25 26 3 3 3 28 28 29 4 4 4 31 31 32 4 4 4 34 34 35 4 4 4 37 37 38 2 2 2 8 8 40 2 2 2 43 43 44 2 2 2 46 46 47 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 42 18 19 19 11 12 13 12 13 13 14 15 16 15 16 16 7 9 9 7 10 10 5 6 6 10 17 17 8 20 20 8 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 8 40 41 40 41 41 43 44 45 44 45 45 46 47 48 47 48 48 106.3907 110.8479 110.8596 110.0259 113.8609 109.661 109.6592 107.1647 107.1756 109.1945 111.1842 111.1989 115.3308 107.6224 105.5078 105.5007 119.1869 117.5945 123.2185 120.8015 119.2094 119.9891 121.6012 119.9888 118.4099 120.006 119.9971 119.9969 118.376 125.4687 116.155 120.0004 121.9538 117.9958 111.0965 113.297 110.6712 106.6336 107.6284 107.2369 111.046 110.54 113.9927 107.1335 107.6003 106.1809 112.7524 112.8022 109.8575 110.1659 105.2043 105.5319 111.1011 112.7369 111.4619 105.1812 107.2423 108.7841 110.9305 111.3067 111.3449 107.7807 107.2832 108.0175 110.5672 111.6396 113.7821 106.4763 104.04 109.8324 114.6838 109.7968 109.4373 110.0226 106.5666 105.9254 112.4466 112.0795 110.1331 108.4846 105.5403 107.8506 110.5346 110.5228 112.2145 106.5815 108.399 108.3913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 42 42 18 18 18 19 19 19 17 17 17 19 19 19 17 17 17 18 18 18 11 11 12 12 13 13 5 5 5 12 12 12 13 13 13 5 5 5 11 11 11 13 13 13 5 5 5 11 11 11 12 12 12 14 14 15 15 16 16 6 6 6 15 15 15 16 16 16 6 6 6 14 14 14 16 16 16 6 6 6 14 14 14 15 15 15 3 3 9 9 3 3 7 7 4 4 10 10 4 4 7 7 10 10 17 17 9 9 17 17 9 9 9 10 10 10 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 6 6 6 6 6 6 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 7 7 7 7 9 9 9 9 7 7 7 7 10 10 10 10 9 9 9 9 10 10 10 10 17 17 17 17 17 17 5 6 8 40 41 8 40 41 43 44 45 43 44 45 46 47 48 46 47 48 7 9 7 9 7 9 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 7 10 7 10 7 10 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 1 6 1 6 8 20 8 20 1 5 1 5 8 21 8 21 5 20 5 20 6 21 6 21 2 40 41 2 40 41 112.2705 -67.7038 -60.0041 64.4629 -179.671 177.4992 -58.0339 57.8323 64.4962 -58.0356 -178.104 -172.5237 64.9445 -55.124 -176.9244 -59.1746 61.9414 60.1024 177.8522 -61.0318 -59.9327 120.0548 60.1144 -119.898 -179.9927 -0.0051 -174.1025 65.8857 -54.5979 64.4531 -55.5587 -176.0423 -52.6526 -172.6644 66.852 51.6291 170.3966 -70.0988 175.6809 -65.5517 53.953 -68.5472 50.2202 169.7249 -62.3359 63.2436 -179.3258 173.6064 -60.814 56.6165 57.8415 -176.5789 -59.1484 -150.0244 30.0072 90.0706 -89.8978 -29.9779 150.0537 172.2935 -69.9278 52.749 -65.6999 52.0788 174.7556 46.5806 164.3593 -72.9639 59.0074 179.0145 -60.3973 -62.9901 57.017 177.6052 -175.2754 -55.2683 65.3199 -162.8383 -44.4948 80.5134 -39.7278 78.6157 -156.376 74.0377 -167.6189 -42.6106 0.0243 179.9991 -179.9625 0.0123 -179.9944 -0.1997 -0.0074 179.7873 -0.0026 -179.9778 179.9655 -0.0096 179.9713 2.5951 0.0026 -177.3736 -0.0001 -179.8138 -179.9323 0.2541 0.0023 177.4812 179.9344 -2.5867 134.9977 10.6502 -103.7489 -44.9344 -169.2819 76.3189 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 262 288 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 48 48 48 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= 73639 LenC2= 13555 LenP2D= 42861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.55D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00210 0.00228 0.00235 0.00240 0.00385 0.00481 0.00800 0.00817 0.00891 0.00956 0.01112 0.01440 0.01644 0.01702 0.01825 0.02156 0.02186 0.02342 0.02384 0.02460 0.02675 0.04291 0.04959 0.05008 0.05103 0.05179 0.05198 0.05258 0.05331 0.05411 0.05452 0.05505 0.05540 0.05580 0.05605 0.05646 0.05661 0.05673 0.05824 0.05932 0.06443 0.06628 0.07034 0.07113 0.07477 0.07494 0.10186 0.13252 0.14746 0.15010 0.15140 0.15466 0.15749 0.15841 0.15980 0.15986 0.15992 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16012 0.16043 0.16059 0.16099 0.16177 0.16214 0.16376 0.16608 0.17293 0.17800 0.17974 0.19540 0.21894 0.23145 0.23501 0.24249 0.24984 0.25331 0.26599 0.27061 0.27920 0.28057 0.28178 0.28463 0.29788 0.32981 0.33310 0.33659 0.33819 0.33869 0.33886 0.33959 0.34009 0.34018 0.34028 0.34050 0.34061 0.34063 0.34076 0.34077 0.34094 0.34100 0.34136 0.34149 0.34152 0.34157 0.34177 0.34203 0.34303 0.34321 0.34455 0.34492 0.34722 0.35491 0.35732 0.36056 0.36204 0.37839 0.38601 0.42718 0.44417 0.44757 0.46181 0.48416 0.49420 0.52582 0.54877 0.69970 RFO step: Lambda=-1.86174959D-07. 1 2 3 0.00125962 0.00000237 0.00000000 0.00000229 0.00000007 0.00000007 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 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 2.68131 1.86363 2.80408 2.79102 2.78770 2.93156 2.94796 2.94776 2.93532 2.94144 2.93653 2.95740 2.95660 2.69963 2.67656 2.70769 2.67350 2.66607 2.66528 2.88255 2.06780 2.06489 2.09181 2.08011 2.09033 2.09038 2.09191 2.08017 2.09016 2.09018 2.08917 2.08970 2.08777 2.08740 2.08762 2.09003 2.09098 2.09012 2.08793 2.09037 2.11977 2.09646 2.08447 2.11724 2.08795 2.08821 2.08828 2.11756 1.92280 1.96708 1.96132 1.95679 1.92203 1.92070 1.95450 1.91885 1.87344 1.87314 1.94971 1.93736 1.93474 1.84923 1.84978 1.93966 2.13193 2.11486 2.03637 2.13414 2.10615 2.04289 2.02386 2.11538 2.14392 2.07274 2.10890 2.10103 2.13867 2.07923 2.06528 2.13173 2.10835 2.04286 1.91534 1.94031 1.93008 1.89523 1.88648 1.89520 1.92930 1.91616 1.94069 1.88615 1.89563 1.89468 1.95543 1.95624 1.89964 1.89493 1.87667 1.87770 1.90579 1.95235 1.95181 1.88037 1.88031 1.89051 1.91781 1.91800 2.00447 1.89018 1.85872 1.87061 1.91965 1.91629 2.00118 1.88876 1.87594 1.85806 1.97434 1.95252 1.86227 1.90323 1.91124 1.85585 1.91379 1.97172 1.91371 1.88517 1.89090 1.88666 1.91310 1.91624 1.98115 1.88643 1.87985 1.88446 3.12647 -0.02251 -1.16370 0.99397 3.01680 2.88810 -1.23742 0.78541 0.96662 -1.13703 3.04066 -3.08280 1.09674 -1.00875 -3.05891 -0.98922 1.12161 0.98746 3.05715 -1.11521 -1.06066 2.08950 1.05745 -2.07557 3.13935 0.00633 -3.13362 1.05265 -1.05402 1.03035 -1.06657 3.10995 -1.00176 -3.09867 1.07785 1.06123 3.14045 -1.04572 -3.10195 -1.02272 1.07429 -1.06965 1.00957 3.10658 -1.06583 1.06952 -3.13886 3.10583 -1.04200 1.03280 1.04385 -3.10399 -1.02918 -3.14151 -0.00088 1.08188 -2.06068 -1.08273 2.05790 3.13374 -1.06972 1.05442 -1.03759 1.04214 -3.11691 1.02473 3.10445 -1.05459 1.03475 3.11299 -1.05991 -1.08507 0.99317 3.10346 -3.08663 -1.00839 1.10189 3.12960 -1.07702 1.01342 -1.03492 1.04165 3.13209 0.96631 3.04287 -1.14987 0.00502 -3.12905 3.13840 0.00433 3.13781 0.00004 0.00434 -3.13343 -0.00255 3.13113 3.13997 -0.00953 -3.13426 -0.01693 0.00642 3.12374 -0.00730 3.13050 3.10029 -0.04510 0.00163 -3.11656 -3.10612 0.05887 2.44755 0.26301 -1.76106 -0.72860 -2.91314 1.34598 -0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00001 -0.00001 -0.00001 0.00004 0.00000 -0.00004 0.00002 0.00001 0.00003 0.00008 0.00001 0.00000 0.00002 0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00002 0.00004 -0.00003 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 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-0.00001 -0.00009 -0.00014 -0.00007 -0.00006 -0.00010 -0.00004 -0.00008 -0.00013 -0.00006 0.00006 0.00002 -0.00001 -0.00005 -0.00008 -0.00011 0.00003 -0.00001 -0.00004 0.00066 0.00070 0.00067 0.00070 0.00074 0.00071 0.00071 0.00075 0.00072 -0.00001 -0.00006 0.00005 0.00000 -0.00003 -0.00008 0.00057 0.00055 0.00057 0.00052 0.00050 0.00052 0.00063 0.00061 0.00063 0.00139 0.00133 0.00158 0.00144 0.00138 0.00162 0.00138 0.00132 0.00157 0.00226 0.00222 0.00244 0.00222 0.00218 0.00240 0.00224 0.00221 0.00243 0.00009 0.00026 -0.00012 0.00004 -0.00017 -0.00024 0.00003 -0.00003 -0.00001 -0.00018 0.00004 -0.00013 0.00019 -0.00008 0.00014 -0.00013 -0.00002 0.00004 0.00004 0.00010 -0.00007 0.00019 -0.00013 0.00013 -0.00003 -0.00001 -0.00005 0.00003 0.00005 0.00001 -0.00005 -0.00001 -0.00002 -0.00005 -0.00003 0.00011 -0.00002 -0.00006 -0.00010 -0.00004 -0.00010 -0.00013 -0.00001 -0.00005 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00000 0.00006 -0.00003 -0.00003 0.00008 -0.00008 0.00004 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 0.00006 0.00001 -0.00001 0.00010 -0.00006 0.00010 0.00001 -0.00012 -0.00002 -0.00014 -0.00005 0.00024 0.00023 -0.00009 -0.00021 -0.00008 0.00005 0.00003 0.00021 -0.00014 -0.00006 0.00004 -0.00007 0.00004 0.00001 0.00006 -0.00007 -0.00006 0.00005 0.00000 0.00005 0.00000 -0.00004 0.00001 0.00004 -0.00001 -0.00003 0.00000 0.00000 0.00004 0.00008 -0.00010 0.00000 -0.00004 0.00003 -0.00001 -0.00002 0.00000 0.00004 0.00001 -0.00001 -0.00004 -0.00008 -0.00010 0.00009 0.00010 0.00005 0.00013 0.00005 -0.00042 -0.00002 -0.00008 0.00036 -0.00011 0.00024 -0.00013 0.00010 -0.00043 0.00034 0.00004 0.00001 0.00001 -0.00003 0.00000 -0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00173 0.00210 -0.00004 -0.00004 -0.00007 -0.00009 -0.00008 -0.00011 -0.00005 -0.00007 -0.00006 0.00001 -0.00002 -0.00001 0.00010 0.00008 0.00008 0.00002 0.00000 0.00000 0.00022 0.00024 0.00025 0.00028 0.00024 0.00027 -0.00008 -0.00007 -0.00009 -0.00007 -0.00006 -0.00008 0.00002 0.00003 0.00001 -0.00027 -0.00020 -0.00017 -0.00018 -0.00011 -0.00008 -0.00033 -0.00027 -0.00024 -0.00019 -0.00017 -0.00019 -0.00030 -0.00027 -0.00030 -0.00023 -0.00020 -0.00023 0.00009 0.00003 -0.00008 -0.00014 0.00005 -0.00001 0.00102 0.00105 0.00099 0.00103 0.00107 0.00100 0.00087 0.00090 0.00083 0.00086 0.00094 0.00116 0.00091 0.00099 0.00121 0.00099 0.00106 0.00128 0.00189 0.00210 0.00263 0.00180 0.00201 0.00254 0.00193 0.00214 0.00266 -0.00009 -0.00046 -0.00012 -0.00049 0.00007 0.00012 0.00010 0.00015 0.00009 0.00048 0.00015 0.00054 -0.00014 0.00020 -0.00020 0.00015 0.00022 0.00017 0.00014 0.00009 -0.00016 -0.00050 -0.00009 -0.00043 0.00027 0.00024 0.00030 0.00019 0.00017 0.00023 0.00025 0.00004 0.00000 -0.00005 -0.00004 0.00005 0.00005 -0.00004 -0.00004 0.00002 0.00003 -0.00017 -0.00002 -0.00012 0.00010 0.00001 -0.00001 -0.00001 0.00006 0.00007 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00003 0.00002 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00004 0.00009 0.00000 -0.00001 0.00008 -0.00004 0.00004 0.00001 0.00002 0.00002 0.00001 0.00003 0.00002 0.00001 0.00000 -0.00010 0.00003 0.00007 0.00004 0.00002 -0.00003 0.00010 -0.00004 -0.00004 -0.00002 -0.00015 -0.00007 0.00018 0.00020 -0.00007 -0.00010 0.00002 -0.00001 -0.00001 0.00027 -0.00017 -0.00010 0.00001 -0.00012 0.00012 0.00002 0.00006 -0.00009 -0.00006 0.00009 -0.00003 0.00004 0.00004 -0.00008 -0.00001 -0.00001 0.00000 0.00004 0.00001 -0.00003 0.00004 0.00000 -0.00001 0.00000 -0.00004 0.00000 -0.00002 0.00004 -0.00002 0.00004 0.00001 -0.00006 -0.00003 -0.00003 -0.00004 0.00004 0.00007 0.00000 -0.00002 0.00008 -0.00028 -0.00002 -0.00021 0.00045 -0.00014 0.00022 -0.00003 0.00009 -0.00061 0.00047 -0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00002 0.00003 0.00000 -0.00007 -0.00001 -0.00001 0.00000 0.00003 -0.00005 0.00000 0.00002 0.00136 0.00157 -0.00019 -0.00019 -0.00019 -0.00032 -0.00033 -0.00033 -0.00013 -0.00016 -0.00019 0.00002 0.00000 -0.00004 0.00008 0.00002 0.00006 -0.00006 -0.00012 -0.00007 0.00004 0.00028 -0.00001 0.00023 0.00001 0.00025 -0.00017 -0.00021 -0.00016 -0.00013 -0.00017 -0.00012 -0.00006 -0.00010 -0.00005 -0.00021 -0.00018 -0.00018 -0.00023 -0.00020 -0.00020 -0.00031 -0.00028 -0.00028 0.00046 0.00053 0.00047 0.00040 0.00047 0.00041 0.00048 0.00055 0.00049 0.00008 -0.00003 -0.00003 -0.00014 0.00002 -0.00009 0.00159 0.00160 0.00155 0.00155 0.00156 0.00152 0.00150 0.00151 0.00146 0.00225 0.00227 0.00273 0.00235 0.00237 0.00283 0.00237 0.00239 0.00285 0.00415 0.00431 0.00506 0.00402 0.00419 0.00494 0.00418 0.00434 0.00509 0.00000 -0.00021 -0.00024 -0.00044 -0.00010 -0.00012 0.00013 0.00012 0.00009 0.00030 0.00019 0.00041 0.00005 0.00012 -0.00006 0.00002 0.00019 0.00021 0.00018 0.00020 -0.00023 -0.00031 -0.00022 -0.00029 0.00024 0.00023 0.00026 0.00023 0.00022 0.00024 2.68156 1.86367 2.80408 2.79098 2.78767 2.93161 2.94801 2.94772 2.93528 2.94147 2.93655 2.95723 2.95658 2.69951 2.67666 2.70770 2.67349 2.66606 2.66534 2.88262 2.06779 2.06490 2.09179 2.08012 2.09036 2.09039 2.09194 2.08019 2.09016 2.09017 2.08920 2.08970 2.08776 2.08743 2.08771 2.09003 2.09097 2.09020 2.08789 2.09040 2.11978 2.09648 2.08449 2.11725 2.08798 2.08823 2.08829 2.11756 1.92270 1.96711 1.96139 1.95683 1.92205 1.92068 1.95460 1.91882 1.87340 1.87311 1.94956 1.93729 1.93493 1.84944 1.84971 1.93956 2.13195 2.11485 2.03636 2.13440 2.10598 2.04280 2.02387 2.11526 2.14403 2.07276 2.10897 2.10095 2.13861 2.07932 2.06525 2.13177 2.10839 2.04278 1.91533 1.94030 1.93008 1.89527 1.88650 1.89517 1.92935 1.91617 1.94068 1.88615 1.89559 1.89468 1.95541 1.95628 1.89962 1.89497 1.87668 1.87764 1.90576 1.95232 1.95178 1.88040 1.88037 1.89051 1.91779 1.91809 2.00419 1.89017 1.85851 1.87106 1.91951 1.91651 2.00115 1.88886 1.87533 1.85853 1.97433 1.95254 1.86229 1.90322 1.91124 1.85583 1.91380 1.97174 1.91374 1.88517 1.89083 1.88665 1.91309 1.91624 1.98118 1.88638 1.87986 1.88447 3.12784 -0.02094 -1.16388 0.99378 3.01661 2.88777 -1.23775 0.78508 0.96649 -1.13719 3.04047 -3.08277 1.09673 -1.00879 -3.05883 -0.98920 1.12167 0.98740 3.05703 -1.11528 -1.06063 2.08978 1.05744 -2.07534 3.13936 0.00658 -3.13380 1.05244 -1.05418 1.03021 -1.06673 3.10983 -1.00182 -3.09876 1.07780 1.06101 3.14027 -1.04591 -3.10217 -1.02292 1.07409 -1.06996 1.00929 3.10630 -1.06537 1.07005 -3.13839 3.10623 -1.04153 1.03321 1.04432 -3.10344 -1.02870 -3.14143 -0.00091 1.08184 -2.06082 -1.08271 2.05781 3.13534 -1.06812 1.05598 -1.03604 1.04370 -3.11539 1.02623 3.10596 -1.05313 1.03700 3.11526 -1.05718 -1.08272 0.99554 3.10628 -3.08427 -1.00601 1.10474 3.13375 -1.07271 1.01849 -1.03089 1.04584 3.13704 0.97048 3.04722 -1.14478 0.00502 -3.12926 3.13816 0.00389 3.13770 -0.00008 0.00447 -3.13332 -0.00247 3.13144 3.14016 -0.00912 -3.13421 -0.01681 0.00636 3.12376 -0.00711 3.13071 3.10047 -0.04490 0.00139 -3.11687 -3.10634 0.05858 2.44779 0.26324 -1.76080 -0.72837 -2.91292 1.34623 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000185 0.000021 0.008942 0.001260 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.659352e-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 R47 R48 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 8 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 19 7 42 17 18 19 5 11 12 13 6 14 15 16 7 9 7 10 9 10 17 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 43 44 45 46 47 48 1.4189 0.9862 1.4839 1.4769 1.4752 1.5513 1.56 1.5599 1.5533 1.5565 1.5539 1.565 1.5646 1.4286 1.4164 1.4328 1.4148 1.4108 1.4104 1.5254 1.0942 1.0927 1.1069 1.1007 1.1062 1.1062 1.107 1.1008 1.1061 1.1061 1.1055 1.1058 1.1048 1.1046 1.1047 1.106 1.1065 1.106 1.1049 1.1062 1.1217 1.1094 1.1031 1.1204 1.1049 1.105 1.1051 1.1206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 7 17 17 18 5 5 5 11 11 12 6 6 6 14 14 15 3 3 7 4 4 7 1 1 5 9 9 10 5 5 8 6 6 8 3 3 3 22 22 23 3 3 3 25 25 26 3 3 3 28 28 29 4 4 4 31 31 32 4 4 4 34 34 35 4 4 4 37 37 38 2 2 2 8 8 40 2 2 2 43 43 44 2 2 2 46 46 47 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 42 18 19 19 11 12 13 12 13 13 14 15 16 15 16 16 7 9 9 7 10 10 5 6 6 10 17 17 8 20 20 8 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 8 40 41 40 41 41 43 44 45 44 45 45 46 47 48 47 48 48 110.1682 112.7056 112.3754 112.1157 110.1243 110.0483 111.9845 109.9421 107.3402 107.3229 111.7101 111.0025 110.8526 105.9533 105.9848 111.1342 122.1505 121.1726 116.6752 122.2771 120.6737 117.0492 115.9585 121.2025 122.8375 118.7595 120.8313 120.3804 122.5367 119.1313 118.3317 122.1393 120.7996 117.0473 109.7411 111.1716 110.5854 108.5886 108.0875 108.5869 110.5409 109.7881 111.1934 108.0684 108.6118 108.5572 112.0378 112.0843 108.8413 108.5715 107.5254 107.5844 109.1937 111.8611 111.8307 107.737 107.7336 108.3185 109.8824 109.8935 114.8474 108.2996 106.4967 107.1781 109.9877 109.7954 114.6592 108.2181 107.4832 106.4587 113.1216 111.8711 106.7004 109.0468 109.5059 106.3325 109.6518 112.9711 109.6473 108.0123 108.3406 108.0976 109.6124 109.7925 113.5115 108.0842 107.7076 107.9714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 42 42 18 18 18 19 19 19 17 17 17 19 19 19 17 17 17 18 18 18 11 11 12 12 13 13 5 5 5 12 12 12 13 13 13 5 5 5 11 11 11 13 13 13 5 5 5 11 11 11 12 12 12 14 14 15 15 16 16 6 6 6 15 15 15 16 16 16 6 6 6 14 14 14 16 16 16 6 6 6 14 14 14 15 15 15 3 3 9 9 3 3 7 7 4 4 10 10 4 4 7 7 10 10 17 17 9 9 17 17 9 9 9 10 10 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 6 6 6 6 6 6 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 7 7 7 7 9 9 9 9 7 7 7 7 10 10 10 10 9 9 9 9 10 10 10 10 17 17 17 17 17 5 6 8 40 41 8 40 41 43 44 45 43 44 45 46 47 48 46 47 48 7 9 7 9 7 9 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 7 10 7 10 7 10 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 1 6 1 6 8 20 8 20 1 5 1 5 8 21 8 21 5 20 5 20 6 21 6 21 2 40 41 2 40 179.1337 -1.2897 -66.6751 56.9503 172.8501 165.4757 -70.8989 45.0008 55.3831 -65.1472 174.2171 -176.6313 62.8384 -57.7974 -175.2624 -56.6779 64.2637 56.5771 175.1616 -63.8968 -60.7716 119.7195 60.5873 -118.9215 179.8715 0.3627 -179.5433 60.3125 -60.3908 59.0345 -61.1098 178.1869 -57.3964 -177.5406 61.7561 60.8038 179.9347 -59.9156 -177.7285 -58.5976 61.5522 -61.2867 57.8442 177.9939 -61.0676 61.2788 -179.8436 177.9511 -59.7024 59.1752 59.8081 -177.8455 -58.9679 -179.9952 -0.0504 61.9869 -118.0683 -62.0358 117.9089 179.5502 -61.2903 60.4139 -59.4495 59.7099 -178.5858 58.7126 177.872 -60.4237 59.2868 178.3612 -60.7284 -62.1698 56.9046 177.815 -176.851 -57.7766 63.1337 179.3127 -61.7087 58.0648 -59.2963 59.6822 179.4558 55.3653 174.3438 -65.8826 0.2874 -179.2816 179.8171 0.2481 179.7831 0.0022 0.2485 -179.5324 -0.1463 179.4006 179.9071 -0.546 -179.5798 -0.9702 0.3677 178.9774 -0.4183 179.3642 177.6336 -2.5839 0.0932 -178.5658 -177.9677 3.3732 140.234 15.0693 -100.9012 -41.7456 -166.9104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 0 0 0 234.18799999999987 AuxInfo=1/0/N:11,12,13,14,15,16,18,19,9,10,17,8,5,6,7,3,4,2,1/E:(1,2,3,4,5,6)(7,8)(9,10)(13,14)(16,17)/CRV:9.3,10.3,12.3,13.3,14.3,15.3/rA:48ONCCC3C3C3C3C3C3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s5s6;;s5s8;s6s8;s3;s3;s3;s4;s4;s4;s2s8;s2;s2;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s1;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.388405 0.000000 2.842941 6.076298 0.000000 2.843250 5.248944 5.022989 0.000000 2.388792 4.760055 1.537727 3.756633 0.000000 2.389157 4.300815 3.790052 1.493517 2.377329 0.000000 1.363938 5.061691 2.511411 2.511972 1.372589 1.394920 0.000000 4.153639 2.477887 3.776834 3.777335 2.377767 2.416163 2.789701 0.000000 3.661374 3.641935 2.491778 4.283367 1.373783 2.789945 2.416054 1.394727 0.000000 3.661238 2.958962 4.282861 2.491994 2.745229 1.394987 2.415997 1.394952 2.416006 0.000000 3.002300 7.214712 1.545488 5.443055 2.583764 4.425635 3.123814 4.781781 3.611029 5.112707 0.000000 2.933937 6.808328 1.544126 5.349623 2.519268 4.333865 3.041109 4.706343 3.552070 5.023256 2.486246 0.000000 4.360543 6.109774 1.544014 6.268865 2.519150 4.890824 3.803790 4.093903 2.703888 5.006508 2.486331 2.517143 0.000000 4.274534 4.900288 6.227271 1.559461 4.842829 2.519091 3.774738 4.196290 5.050802 2.833050 6.849622 6.482000 7.331277 0.000000 3.501912 6.077966 5.710874 1.559386 4.536873 2.519250 3.351995 4.551580 5.060217 3.329787 5.757269 6.267608 6.955772 2.517146 0.000000 2.596965 6.508676 5.248079 1.563913 4.307512 2.583617 2.962467 4.951875 5.159615 3.814214 5.575269 5.164810 6.664402 2.486341 2.486166 0.000000 5.645033 1.451685 4.990337 4.990734 3.748866 3.781967 4.281095 1.491394 2.499885 2.500074 6.021723 5.952151 4.936597 5.078159 5.672240 6.270643 0.000000 6.316676 1.466317 5.964804 5.406717 4.767824 4.470316 5.080814 2.932309 3.798590 3.372626 7.294371 6.384426 6.009284 5.002833 6.534600 6.400034 2.402620 0.000000 7.809033 1.466183 7.284335 6.630109 6.056002 5.718758 6.465479 3.763699 4.823252 4.345587 8.403100 8.084259 7.102020 6.182904 7.338525 7.937509 2.402678 2.402543 0.000000 4.572364 3.862448 2.755942 5.362255 2.186264 3.869313 3.419848 2.107947 1.081126 3.368186 3.894926 3.859987 2.320696 6.075899 6.100545 6.220098 2.636562 4.005179 4.807248 0.000000 4.556973 2.703329 5.365631 2.725183 3.828277 2.173010 3.410771 2.130934 3.384082 1.084094 6.157166 6.081662 6.040210 2.514859 3.404307 4.177344 2.670949 3.325908 3.974749 4.233001 0.000000 3.918342 8.103888 2.193378 6.494586 3.528656 5.489759 4.155996 5.725552 4.463114 6.155663 1.096540 2.767977 2.670784 7.900929 6.814104 6.513081 6.889275 8.117686 9.243186 4.556090 7.211771 0.000000 2.407204 7.621014 2.218267 5.013344 2.931212 4.259205 2.971682 5.159986 4.161413 5.199839 1.093401 2.726137 3.470874 6.503839 5.237106 4.929692 6.521280 7.684279 8.895353 4.660009 6.203708 1.756225 0.000000 3.500437 7.055869 2.187907 5.542569 2.807902 4.494654 3.386642 4.631242 3.566247 5.019080 1.096398 3.457198 2.782705 6.939403 5.630585 5.921341 5.759730 7.351428 8.155270 3.794863 6.000127 1.769935 1.762974 0.000000 3.394762 6.319018 2.191711 5.379361 2.708009 4.335891 3.252796 4.499388 3.467927 4.861258 3.460407 1.096770 2.839608 6.292695 6.507684 5.228728 5.638219 5.695412 7.579267 3.740505 5.866124 3.793723 3.735748 4.328151 0.000000 3.872753 7.716581 2.185502 6.417543 3.474265 5.413270 4.092999 5.650942 4.402760 6.074027 2.769295 1.097010 2.683653 7.572735 7.275114 6.158535 6.813943 7.261234 8.928100 4.510049 7.140449 2.599368 3.107259 3.788826 1.765004 0.000000 2.343355 7.261250 2.225280 4.939237 2.896490 4.192176 2.911236 5.115652 4.131844 5.140234 2.723763 1.093106 3.495792 6.141875 5.823077 4.481215 6.481577 6.845358 8.618234 4.647878 6.157830 3.085825 2.506038 3.737169 1.767147 1.751184 0.000000 4.823754 5.658539 2.212900 6.474593 2.817423 5.058716 4.122607 3.969499 2.676625 4.997034 3.471370 2.776593 1.096822 7.351746 7.346135 6.894733 4.634329 5.370477 6.593509 2.112675 5.979832 3.679783 4.363670 3.818034 2.661227 2.980624 3.834875 0.000000 4.826209 5.962574 2.213558 6.482454 2.825492 5.067871 4.129147 3.983439 2.690134 5.009132 2.762167 3.496762 1.096880 7.536788 6.988621 7.081600 4.650107 6.108434 6.829538 2.125715 5.979813 3.009833 3.810687 2.610242 3.857273 3.707820 4.381649 1.798795 0.000000 4.977684 7.177881 2.177767 7.162843 3.476017 5.848079 4.656708 5.191195 3.799492 6.068872 2.683724 2.743786 1.098412 8.291061 7.815457 7.408935 6.012280 7.018581 8.132687 3.380478 7.115313 2.399559 3.676461 3.103761 3.202168 2.451743 3.714299 1.743977 1.747828 0.000000 4.872762 5.909444 7.101412 2.206191 5.790241 3.468770 4.618377 5.289597 6.105356 3.918941 7.624876 7.246012 8.290377 1.097053 2.809336 2.612909 6.157699 5.973431 7.136941 7.144205 3.557725 8.659706 7.159181 7.747414 7.083119 8.317823 6.779319 8.341643 8.530745 9.211702 0.000000 4.968159 4.447550 6.658566 2.225244 5.182927 2.890844 4.269877 4.077358 5.147681 2.748361 7.270836 7.115354 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5.634128 8.146614 8.434271 8.757611 2.436618 3.731478 3.068990 3.792501 2.556151 3.206870 0.000000 3.744610 5.674069 5.786772 2.199886 4.665916 2.824419 3.530608 4.687399 5.111623 3.584987 6.515746 5.576653 7.018409 2.710281 3.535091 1.104884 5.826774 5.379208 7.026579 6.114183 3.732106 7.414423 6.010868 6.978509 5.414741 6.603608 4.934414 6.943197 7.497719 7.828572 3.023759 3.748714 2.496614 4.371456 3.791866 3.950295 1.791147 0.000000 2.510410 6.731325 5.056848 2.261777 4.252874 2.869962 2.970368 5.123410 5.147409 4.125034 5.471884 4.737832 6.494725 3.502545 2.941441 1.106174 6.514657 6.569734 8.147521 6.154743 4.605221 6.281967 4.766984 6.052131 4.884539 5.651239 3.867092 6.654013 7.040156 7.148526 3.732754 4.409763 3.782656 3.955002 3.266342 2.856860 1.783838 1.771143 0.000000 6.214165 2.167999 5.056711 6.016685 4.049017 4.635187 4.832461 2.168376 2.635685 3.450021 6.118296 6.028537 4.745215 6.161464 6.979110 6.894218 1.121735 2.739139 2.843045 2.354564 3.761797 6.929257 6.669470 5.841883 5.680485 6.854238 6.579844 4.300776 4.390758 5.788065 7.260239 5.896097 5.814970 6.703833 7.943723 7.304506 7.882701 6.573349 7.177818 0.000000 6.198163 2.092534 5.642143 5.430677 4.397120 4.265075 4.807423 2.165096 3.146235 2.968862 6.376915 6.788760 5.646571 5.325125 6.182220 6.611375 1.109397 3.389467 2.555308 3.301281 2.978686 7.323755 6.747686 5.912519 6.654487 7.687056 7.145997 5.498630 5.142324 6.720290 6.384158 4.781897 5.153751 5.685374 7.082462 6.661954 7.472750 6.463202 7.070914 1.785765 0.000000 0.986192 6.804381 3.858741 2.475607 3.251020 2.519234 1.987638 4.692650 4.405340 3.917283 3.877409 3.885729 5.386956 4.025740 2.459722 2.485929 6.197987 6.910390 8.202873 5.371239 4.668181 4.721820 3.054710 4.388691 4.408022 4.724000 3.063688 5.820323 5.817643 5.979193 4.460309 4.572122 4.582246 3.228723 3.192083 1.811806 3.183778 3.289649 1.851715 6.783135 6.593971 0.000000 5.675077 2.119877 5.536369 4.845494 4.306380 3.882082 4.446807 2.674746 3.459233 2.945068 6.838085 5.841157 5.813275 4.819506 6.272306 5.159149 2.682706 1.103054 3.399574 3.863163 2.990359 7.710983 7.046016 6.983204 5.209394 6.846697 6.042800 5.211577 6.005689 6.829110 5.783709 5.041579 4.061715 6.416553 7.017397 6.746094 6.069102 4.443404 5.573511 3.022273 3.712493 5.979713 0.000000 7.148358 2.174456 6.408204 6.521917 5.365931 5.428794 5.854190 3.565151 4.218346 4.303535 7.760651 6.835935 6.253969 6.415719 7.866607 6.944880 2.817073 1.120396 2.782719 4.171850 4.295814 8.544347 8.175408 7.787259 6.125846 7.719774 7.267155 5.486682 6.293888 7.231079 7.401472 6.453303 5.660700 7.867698 8.661324 8.325277 7.859358 6.241513 7.327167 2.624697 3.762684 7.574534 1.798978 0.000000 7.321268 2.121210 7.277701 5.984375 6.005707 5.271793 6.074825 4.004478 5.026019 4.163750 8.540309 7.628598 7.454841 5.512889 7.413003 6.338030 3.413658 1.104896 2.685735 5.324549 3.757689 9.435830 8.746226 8.589578 6.968721 8.623752 7.821176 6.807590 7.532207 8.480641 6.364211 5.604352 4.588066 7.465010 8.028052 8.061275 7.080971 5.541662 6.944016 3.774450 4.204117 7.519717 1.790119 1.801436 0.000000 8.535138 2.119343 8.379167 6.938861 7.035638 6.234092 7.169664 4.607043 5.829438 4.874430 9.426138 9.104099 8.412031 6.194196 8.098672 7.726736 3.409669 2.675251 1.105035 6.010356 4.220911 10.375604 9.693673 9.189546 8.618158 10.087523 9.364325 7.904759 8.167733 9.485741 7.040324 5.843735 5.471920 7.822388 8.710785 8.859295 8.396963 7.153756 8.454779 3.845568 3.572304 8.726152 3.671486 3.102873 2.435307 0.000000 8.088306 2.121643 7.790353 6.671768 6.471094 5.837272 6.694103 4.020449 5.213899 4.436109 8.627815 8.778543 7.772963 6.052414 7.573033 7.752759 2.687927 3.402161 1.105068 5.348913 3.893234 9.586178 8.939532 8.206603 8.478887 9.724739 9.084422 7.448916 7.326007 8.848805 6.973334 5.454429 5.615618 7.087020 8.277272 8.278080 8.465231 7.409435 8.430304 3.204114 2.304698 8.335446 4.224884 3.805863 3.674413 1.788965 0.000000 8.481839 2.179621 7.733827 7.471145 6.585691 6.436164 7.069062 4.280980 5.222144 5.043747 8.799975 8.581341 7.460901 7.049128 8.557010 8.330848 2.810640 2.798672 1.120562 5.087371 4.732346 9.652614 9.257843 8.491064 8.099950 9.458096 9.037911 6.910805 7.103196 8.483917 8.028836 6.665912 6.452310 8.220122 9.337489 9.152356 9.155295 7.823625 8.884496 2.741731 2.957146 8.863998 3.811863 2.667361 3.136613 1.797225 1.800269 0.000000 0.3920197 0.2850822 0.1862515 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= 243 243 243 243 243 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 73639 LenC2= 13472 LenP2D= 42379. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.81D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 243 243 243 243 243 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -793.535922953337 -793.699316992786 -0.163394039449 -794.027945885665 -0.328628892879 -794.030085039831 -0.002139154166 -794.035568976302 -0.005483936471 -794.036041534175 -0.000472557872 -794.036066338570 -0.000024804395 -794.036070032124 -0.000003693554 -794.036211021283 -0.000140989160 -794.036213645210 -0.000002623927 -794.036213486527 0.000000158683 -794.036213715929 -0.000000229402 -794.036213722724 -0.000000006796 -794.036213723013 -0.000000000288 -794.036213723045 -0.000000000032 -794.036213723064 -0.000000000019 -794.036213723 16 7.911811572253e+02 -4.981929935522e+03 1.828891556509e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206134 IEndB= 206134 NGot= 402653184 MDV= 402525443 LenX= 402525443 LenY= 402463498 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. 2.35377732e-01 4.90101410e-02 -4.36314139e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 7 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 1 1 1 1 1 1 -0.037781122 0.004171690 0.005282174 0.007585603 -0.011730541 0.006974732 -0.006707921 0.005370335 0.003553807 -0.004519190 -0.044035217 0.005713284 -0.048235445 0.047114075 0.002163334 0.006580550 -0.015656957 0.004257897 0.039376568 -0.003822698 -0.006132008 0.008486326 -0.000084484 0.004267363 0.030879455 -0.009124823 -0.003754727 0.002109942 0.004752453 -0.007512212 0.002355259 -0.003324676 -0.008877152 -0.000291313 0.005420726 0.009184483 -0.011521880 0.008027576 0.003987991 -0.000582998 -0.001760000 -0.002406232 0.006157402 0.005883686 -0.000819361 0.002797810 -0.005108692 0.005341233 -0.000235459 0.002321940 -0.014997856 0.003636643 -0.010764303 0.006815859 0.002936956 -0.010940525 -0.004121038 -0.005073653 0.006454139 0.001118645 0.004419647 -0.003759254 0.002739047 -0.002604801 0.005974709 0.002018949 -0.000821071 -0.005951654 0.003486199 0.002287678 0.001580982 -0.007287550 0.004727727 0.000744771 0.004761125 -0.003773173 0.006881555 -0.000165563 0.000874796 -0.007031104 -0.003573845 0.005712488 -0.000475955 0.002270284 0.004367110 -0.000808729 -0.004095274 -0.006722234 0.001665776 0.000993074 -0.004480200 -0.004981542 0.000478061 0.005345805 0.003426546 -0.003511614 0.001835541 0.003571051 0.003951986 0.004647737 0.001578674 -0.004324145 -0.001394985 -0.005875534 0.002194263 -0.007034891 0.002459427 -0.003510137 0.006918716 -0.006558005 -0.000257689 -0.003354784 0.004169132 0.002668697 -0.004015994 0.003309149 0.000476506 -0.003189632 0.015395647 0.000989809 0.007790922 -0.000831126 -0.006684021 -0.011854226 -0.011563511 -0.006691746 -0.006699979 -0.001231910 -0.002802592 -0.001934156 0.014248490 0.004483724 0.006236823 -0.001461258 0.001379978 0.003083235 -0.002292635 0.004661338 -0.000681443 -0.000230897 -0.006596626 0.002359806 0.014883500 0.001907548 0.048235445 0.010172708 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -794.075576597589 -794.075590476686 -0.000013879097 -794.075590318840 0.000000157846 -794.075590564578 -0.000000245738 -794.075590569518 -0.000000004940 -794.075590571099 -0.000000001580 -794.075590571219 -0.000000000121 -794.075590571244 -0.000000000025 -794.075590571 8 7.897975676470e+02 -4.918682059216e+03 1.798052738633e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206134 IEndB= 206134 NGot= 402653184 MDV= 402525443 LenX= 402525443 LenY= 402463498 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 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 46 H 1S 2S 47 H 1S 2S 48 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13228 0.85944 0.94260 0.91183 1.08862 1.06641 1.30641 0.35234 0.24036 0.53251 1.15941 0.83094 0.83372 0.72351 0.89676 1.20747 0.90315 0.06872 0.42526 0.04533 1.17440 0.81394 0.72352 0.53096 0.84955 0.84810 0.85925 0.04102 -0.00041 0.00409 1.17440 0.81394 0.71816 0.55220 0.86209 0.84777 0.84520 0.03665 0.07075 -0.00096 1.17438 0.81380 0.74819 0.45145 0.91610 0.88908 0.77959 -0.13435 -0.22158 0.22951 1.17435 0.81384 0.74131 0.43918 0.90936 0.88345 0.79949 -0.25959 -0.15207 0.24579 1.17443 0.81363 0.75898 0.46939 0.76432 0.93471 0.82750 0.06208 0.10733 0.20503 1.17434 0.81386 0.74896 0.40490 0.89971 0.91852 0.78130 -0.15946 -0.29553 0.22339 1.17435 0.81383 0.74417 0.62419 0.91580 0.94083 0.76970 0.18586 0.24923 0.26767 1.17433 0.81379 0.74377 0.63238 0.93362 0.93139 0.76464 0.18577 0.13111 0.25271 1.17427 0.81425 0.72397 0.71103 0.88670 0.93802 0.87537 0.19655 0.23940 0.17258 1.17427 0.81425 0.72392 0.71122 0.89751 0.93884 0.86371 0.21015 0.24272 0.15555 1.17427 0.81420 0.72457 0.71523 0.91619 0.86793 0.91450 0.23139 0.16558 0.22855 1.17427 0.81419 0.72398 0.72317 0.87623 0.90142 0.92286 0.14756 0.22962 0.23779 1.17428 0.81425 0.72377 0.70990 0.89785 0.91012 0.88819 0.20218 0.20415 0.17439 1.17428 0.81425 0.72353 0.70937 0.90816 0.91375 0.87477 0.22119 0.20839 0.15209 1.17432 0.81409 0.72765 0.69412 0.85024 0.89524 0.89251 0.08605 0.22128 0.17376 1.17429 0.81434 0.73299 0.69364 0.95425 0.92703 0.79472 0.22751 0.21792 0.08946 1.17430 0.81433 0.73465 0.68301 0.81373 0.92624 0.93298 0.10625 0.21292 0.21661 0.51929 0.21716 0.51522 0.19526 0.51171 0.28919 0.50916 0.22737 0.51131 0.27979 0.51135 0.28061 0.51169 0.28896 0.50920 0.22705 0.51229 0.27318 0.51216 0.27254 0.51167 0.26976 0.51174 0.27234 0.51152 0.26450 0.51142 0.26264 0.50942 0.25508 0.51062 0.27457 0.51616 0.28142 0.51065 0.27502 0.50954 0.25723 0.51536 0.27934 0.51221 0.29524 0.51345 0.26911 0.48424 0.18085 0.51225 0.23823 0.50852 0.30552 0.51380 0.26795 0.51328 0.26503 0.51366 0.26146 0.50904 0.30506 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 46 47 48 O N 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 H H H H H H -0.432810 -0.094271 0.155575 0.079803 0.353837 0.404890 -0.117409 0.490021 -0.685614 -0.563505 -0.732150 -0.732149 -0.752414 -0.751087 -0.699080 -0.699787 -0.529256 -0.626155 -0.615022 0.263552 0.289527 0.199097 0.263464 0.208898 0.208044 0.199350 0.263745 0.214526 0.215306 0.218565 0.215916 0.223981 0.225934 0.235494 0.214810 0.202415 0.214326 0.233230 0.205299 0.192553 0.217438 0.334912 0.249521 0.185960 0.218259 0.221687 0.224876 0.185896 0.00000 4.78738769e-01 -5.08738264e-01 5.95213733e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2168 -1.2931 0.1513 1.7820 -116.7296 -109.4460 -120.1460 5.5253 0.1042 -0.3675 -1.2890 5.9945 -4.7055 5.5253 0.1042 -0.3675 39.3628 -29.7927 -1.9350 -11.2775 2.1455 1.5393 12.2464 -4.8626 -1.1345 -0.8012 -4430.3271 -3279.7732 -689.2289 100.7962 -109.8486 94.0235 -3.0938 -119.8767 -5.3072 -1284.8076 -866.8497 -684.8077 -7.4751 -40.6223 23.3802 0 -794.0755906 5.897E-9 2.303E-5 -0.9583521,4.4567618,-3.4984097,4.1078888,0.0774352,-0.273258 C01 [X(C17H29N1O1)] 0.4787388 -0.5087383 0.0595214 @ 0.000025448 0.000032790 -0.000011570 0.000005425 0.000030588 0.000008965 -0.000027627 0.000024643 0.000007581 -0.000001455 -0.000013234 -0.000002603 -0.000000851 -0.000043838 -0.000003875 -0.000031998 -0.000060521 -0.000057218 -0.000026931 0.000080892 0.000026627 -0.000015237 0.000020545 0.000003694 0.000011702 0.000028027 0.000007237 -0.000010682 -0.000014053 0.000022522 -0.000005488 0.000000734 0.000011212 0.000016803 0.000006348 -0.000013655 0.000000349 -0.000020797 -0.000006289 0.000031363 0.000000289 -0.000018900 0.000007125 -0.000039730 0.000076061 0.000078715 0.000054388 0.000093014 0.000036368 -0.000036946 0.000017866 0.000003194 -0.000006037 -0.000036794 -0.000030516 -0.000005687 0.000004734 0.000000317 0.000003301 0.000003999 0.000012449 -0.000004834 -0.000026742 -0.000003716 -0.000004610 0.000010284 -0.000004211 -0.000008687 -0.000002361 -0.000001265 0.000000504 -0.000004760 -0.000000508 -0.000010342 0.000012655 -0.000009870 0.000004017 0.000012838 0.000000655 -0.000014583 0.000006638 0.000004994 -0.000004836 0.000007118 -0.000014380 0.000004431 0.000003839 -0.000015273 0.000004844 0.000006121 -0.000005035 0.000001912 -0.000003619 0.000002618 0.000021079 -0.000005156 -0.000000932 0.000003462 -0.000000006 -0.000004962 0.000011308 -0.000038790 0.000019325 0.000004224 0.000004997 -0.000004096 0.000026400 -0.000009477 -0.000018897 -0.000041591 -0.000006594 -0.000001729 -0.000022498 -0.000025601 -0.000023847 -0.000056291 -0.000056376 -0.000007670 0.000024436 -0.000001634 0.000001865 0.000010026 -0.000014684 -0.000009858 -0.000015745 0.000007353 -0.000001957 -0.000002452 0.000002844 0.000003633 0.000012215 0.000002669 0.000006450 -0.000005519 0.000005252 0.000006016 -0.000000217 -0.000004848 0.000001679 0.000004765 -0.000011686 0.000002499 0.000016878 -0.000002883 234.18799999999987 AuxInfo=1/0/N:11,12,13,14,15,16,18,19,9,10,17,8,5,6,7,3,4,2,1/E:(1,2,3,4,5,6)(7,8)(9,10)(13,14)(16,17)/CRV:9.3,10.3,12.3,13.3,14.3,15.3/rA:48ONCCC3C3C3C3C3C3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s5s6;;s5s8;s6s8;s3;s3;s3;s4;s4;s4;s2s8;s2;s2;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s1;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000066609 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C17H29NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.18799999999987 0 1 AuxInfo=1/0/N:11,12,13,14,15,16,18,19,9,10,17,8,5,6,7,3,4,2,1/E:(1,2,3,4,5,6)(7,8)(9,10)(13,14)(16,17)/CRV:9.3,10.3,12.3,13.3,14.3,15.3/rA:48ONCCC3C3C3C3C3C3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s5s6;;s5s8;s6s8;s3;s3;s3;s4;s4;s4;s2s8;s2;s2;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s1;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14865.inp" -scrdir="/scratch/" chk=000066609-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 000066609 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 16 14 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 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 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 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| 0.000395 0.000084 0.081221 0.024991 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.319845e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1536.7561186847 248 572 248 73 73 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 48 48 48 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 0 0 0 234.18799999999987 AuxInfo=1/0/N:11,12,13,14,15,16,18,19,9,10,17,8,5,6,7,3,4,2,1/E:(1,2,3,4,5,6)(7,8)(9,10)(13,14)(16,17)/CRV:9.3,10.3,12.3,13.3,14.3,15.3/rA:48ONCCC3C3C3C3C3C3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s5s6;;s5s8;s6s8;s3;s3;s3;s4;s4;s4;s2s8;s2;s2;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s1;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.516250 0.000000 2.875437 6.267419 0.000000 3.000890 5.323124 5.225442 0.000000 2.414250 4.917639 1.551314 3.945328 0.000000 2.484511 4.347053 3.940064 1.556545 2.512736 0.000000 1.418886 5.126433 2.608847 2.618759 1.428583 1.432848 0.000000 4.235854 2.511221 3.899133 3.895207 2.479114 2.472606 2.817859 0.000000 3.697361 3.726485 2.585992 4.398535 1.416374 2.842086 2.421510 1.410821 0.000000 3.744627 2.970706 4.402778 2.582865 2.851525 1.414756 2.428638 1.410406 2.427840 0.000000 2.984731 7.324906 1.559996 5.572705 2.550576 4.501191 3.160831 4.839771 3.651470 5.160197 0.000000 2.985548 7.022183 1.559886 5.555864 2.549302 4.489721 3.157638 4.831334 3.644369 5.149355 2.554754 0.000000 4.410453 6.385599 1.553306 6.509514 2.573611 5.081836 3.923181 4.280816 2.875049 5.181122 2.508139 2.507772 0.000000 4.530411 4.966685 6.505328 1.553942 5.082328 2.574302 3.929339 4.267295 5.169190 2.862107 6.937758 6.918369 7.641996 0.000000 3.152040 6.493986 5.608199 1.564987 4.535675 2.572578 3.201408 4.848139 5.179585 3.653649 5.513846 6.066151 6.973683 2.490132 0.000000 3.152713 6.152545 5.591829 1.564565 4.525249 2.569917 3.198546 4.839511 5.166173 3.649960 6.066807 5.478532 6.954143 2.490311 2.581220 0.000000 5.760519 1.483853 5.136252 5.126847 3.872352 3.863770 4.342681 1.525379 2.554033 2.547964 6.098844 6.110818 5.152961 5.130048 6.095680 6.107560 0.000000 6.600857 1.476947 6.296391 5.602488 5.061108 4.649498 5.297269 3.057589 3.995941 3.488539 7.563942 6.748422 6.398261 5.363637 6.972234 6.072174 2.464765 0.000000 7.923537 1.475189 7.545626 6.604381 6.249655 5.712165 6.521688 3.811393 4.970778 4.306064 8.551350 8.385795 7.497558 6.050720 7.686668 7.505741 2.458569 2.449099 0.000000 4.580149 4.010267 2.777010 5.492427 2.170812 3.936109 3.419571 2.157087 1.094232 3.412243 3.893111 3.882423 2.433471 6.220356 6.242528 6.223462 2.734425 4.231235 5.072254 0.000000 4.658331 2.639911 5.494269 2.797162 3.943284 2.186005 3.435055 2.141218 3.401622 1.092692 6.225463 6.204639 6.224666 2.443972 3.908660 3.894465 2.701383 3.315510 3.822992 4.288470 0.000000 3.848464 8.274960 2.196687 6.602701 3.511627 5.564880 4.186422 5.828179 4.555870 6.226178 1.106937 2.782862 2.713676 8.003508 6.507989 6.977212 7.026604 8.441969 9.481950 4.621506 7.301188 0.000000 2.290492 7.600197 2.210333 5.006458 2.810839 4.194976 2.887644 5.095591 4.094502 5.112311 1.100745 2.819114 3.485956 6.454327 4.767451 5.422339 6.480654 7.844048 8.886350 4.576690 6.135656 1.792698 0.000000 3.573356 7.143232 2.206949 5.748551 2.804843 4.627006 3.476622 4.693424 3.597498 5.100977 1.106158 3.523212 2.763102 6.986547 5.577771 6.498335 5.815342 7.583839 8.255156 3.763585 6.114147 1.791425 1.792046 0.000000 3.580581 6.604776 2.206303 5.727797 2.805986 4.614216 3.477416 4.681888 3.587091 5.087442 3.522783 1.106183 2.758004 6.960684 6.493324 5.538415 5.839178 6.127437 7.961323 3.744214 6.083264 3.790523 3.843378 4.379256 0.000000 3.844873 8.011514 2.197239 6.585951 3.511140 5.554315 4.182272 5.823066 4.552507 6.217538 2.779998 1.106994 2.717733 7.984886 6.977657 6.469922 7.039924 7.724250 9.336436 4.616315 7.283830 2.548585 3.148015 3.790963 1.791274 0.000000 2.289919 7.293327 2.210538 4.982601 2.806412 4.177441 2.880153 5.082346 4.083960 5.095707 2.823043 1.100781 3.485999 6.427730 5.413178 4.726928 6.487242 7.027619 8.716173 4.564003 6.108260 3.158716 2.640893 3.844814 1.792375 1.792420 0.000000 4.875432 5.947674 2.219333 6.705225 2.862028 5.236863 4.227439 4.140549 2.826754 5.158768 3.498687 2.766141 1.106066 7.728100 7.393412 7.053656 4.845878 5.766294 7.036879 2.209342 6.142804 3.737870 4.377313 3.797324 2.554558 3.070149 3.796415 0.000000 4.876207 6.201021 2.219920 6.716822 2.864396 5.245626 4.230678 4.149535 2.835155 5.168424 2.766375 3.498690 1.106072 7.742262 7.084452 7.385953 4.837254 6.440426 7.177486 2.224338 6.159689 3.063398 3.798454 2.560208 3.793681 3.740807 4.377996 1.796119 0.000000 4.993912 7.474791 2.178104 7.379807 3.518488 6.022777 4.762284 5.381915 3.973368 6.236855 2.712455 2.710261 1.105540 8.596500 7.746802 7.724322 6.245868 7.433580 8.569001 3.515956 7.294921 2.447096 3.720728 3.087837 3.078295 2.449321 3.721264 1.783827 1.784505 0.000000 5.134826 5.981419 7.382768 2.183451 6.029047 3.524040 4.775407 5.369625 6.228496 3.961846 7.717342 7.693419 8.602016 1.105821 2.696055 2.690007 6.221011 6.329172 6.996956 7.292853 3.523886 8.757344 7.120207 7.804106 7.771039 8.733810 7.088644 8.721141 8.737894 9.516461 0.000000 4.978741 4.715988 6.705096 2.216720 5.238734 2.859245 4.229444 4.130296 5.150748 2.815565 7.044197 7.344633 7.735476 1.104800 2.738139 3.483896 4.809121 5.405941 5.639288 6.150212 2.230238 8.140507 6.633250 6.917899 7.440810 8.399927 6.956809 7.870541 7.677068 8.725729 1.785444 0.000000 4.977388 4.374547 6.690028 2.216189 5.225932 2.851762 4.223286 4.112750 5.132482 2.801991 7.348633 7.012524 7.716269 1.104604 3.483645 2.744067 4.807913 4.579340 5.455798 6.127479 2.200605 8.401910 6.970837 7.449787 6.879162 8.108985 6.597850 7.643348 7.864185 8.705514 1.785248 1.791048 0.000000 3.709499 6.279690 5.773300 2.201260 4.647135 2.809211 3.502212 4.681760 5.104016 3.578191 5.578622 6.488525 7.011140 2.732906 1.104723 3.537015 5.790615 6.979993 7.347989 6.115218 3.756639 6.608670 4.939979 5.421734 6.949992 7.388510 5.975791 7.481015 6.947680 7.824400 3.065981 2.515628 3.763765 0.000000 4.030944 7.261269 6.642621 2.202349 5.599375 3.529943 4.227382 5.828250 6.241027 4.549602 6.515166 6.982656 8.041864 2.688211 1.105995 2.805337 7.011156 7.707850 8.405040 7.314791 4.626468 7.467840 5.694699 6.612309 7.392242 7.874234 6.237905 8.447074 8.181900 8.791276 2.419828 3.027555 3.716943 1.791898 0.000000 2.524052 7.107728 5.106766 2.264690 4.297689 2.896510 3.001099 5.166295 5.197958 4.156811 4.807108 5.495989 6.551268 3.503675 1.106499 2.922767 6.536773 7.522206 8.362772 6.213135 4.642285 5.721311 3.936769 4.961680 6.071491 6.305765 4.776210 7.084283 6.724303 7.206665 3.726573 3.789707 4.411063 1.771712 1.780572 0.000000 4.007946 6.981726 6.614454 2.203226 5.583109 3.528939 4.214759 5.830333 6.230933 4.557984 6.966323 6.463990 8.014483 2.710332 2.787658 1.106041 7.036529 6.932130 8.265852 7.299732 4.633877 7.855073 6.225553 7.383517 6.561790 7.410264 5.634128 8.146615 8.434271 8.757612 2.436618 3.731478 3.068990 3.792501 2.556151 3.206869 0.000000 3.744611 5.674069 5.786771 2.199886 4.665916 2.824419 3.530608 4.687400 5.111623 3.584987 6.515746 5.576653 7.018408 2.710282 3.535091 1.104885 5.826774 5.379208 7.026579 6.114183 3.732107 7.414423 6.010869 6.978509 5.414741 6.603608 4.934414 6.943197 7.497719 7.828573 3.023759 3.748715 2.496614 4.371457 3.791867 3.950295 1.791148 0.000000 2.510410 6.731325 5.056848 2.261777 4.252875 2.869963 2.970368 5.123410 5.147410 4.125034 5.471884 4.737831 6.494724 3.502546 2.941441 1.106175 6.514658 6.569734 8.147521 6.154743 4.605222 6.281967 4.766984 6.052131 4.884538 5.651238 3.867091 6.654013 7.040156 7.148526 3.732754 4.409764 3.782656 3.955003 3.266342 2.856860 1.783838 1.771144 0.000000 6.214165 2.167998 5.056712 6.016685 4.049017 4.635187 4.832462 2.168375 2.635686 3.450021 6.118297 6.028537 4.745216 6.161464 6.979109 6.894218 1.121734 2.739140 2.843044 2.354565 3.761796 6.929257 6.669471 5.841883 5.680485 6.854238 6.579845 4.300777 4.390759 5.788065 7.260239 5.896097 5.814969 6.703834 7.943723 7.304506 7.882701 6.573349 7.177818 0.000000 6.198163 2.092535 5.642143 5.430678 4.397121 4.265075 4.807424 2.165096 3.146235 2.968863 6.376916 6.788760 5.646571 5.325125 6.182220 6.611376 1.109398 3.389468 2.555308 3.301281 2.978686 7.323755 6.747687 5.912519 6.654486 7.687056 7.145998 5.498630 5.142324 6.720289 6.384158 4.781897 5.153751 5.685375 7.082463 6.661954 7.472751 6.463202 7.070915 1.785765 0.000000 0.986193 6.804381 3.858741 2.475607 3.251021 2.519234 1.987637 4.692650 4.405340 3.917283 3.877410 3.885729 5.386955 4.025740 2.459721 2.485929 6.197987 6.910389 8.202872 5.371239 4.668181 4.721820 3.054711 4.388692 4.408022 4.724001 3.063688 5.820324 5.817642 5.979193 4.460309 4.572121 4.582246 3.228723 3.192083 1.811805 3.183778 3.289649 1.851715 6.783135 6.593971 0.000000 5.675077 2.119878 5.536369 4.845494 4.306380 3.882082 4.446807 2.674745 3.459233 2.945068 6.838085 5.841157 5.813275 4.819507 6.272306 5.159150 2.682706 1.103054 3.399574 3.863162 2.990359 7.710983 7.046016 6.983204 5.209394 6.846696 6.042801 5.211576 6.005688 6.829110 5.783710 5.041580 4.061715 6.416554 7.017398 6.746094 6.069103 4.443404 5.573512 3.022273 3.712493 5.979713 0.000000 7.148358 2.174455 6.408204 6.521917 5.365932 5.428794 5.854191 3.565151 4.218346 4.303535 7.760652 6.835935 6.253969 6.415720 7.866607 6.944881 2.817073 1.120396 2.782718 4.171850 4.295814 8.544347 8.175408 7.787259 6.125846 7.719774 7.267155 5.486682 6.293888 7.231079 7.401472 6.453303 5.660700 7.867699 8.661324 8.325277 7.859358 6.241513 7.327167 2.624697 3.762684 7.574535 1.798978 0.000000 7.321267 2.121210 7.277700 5.984374 6.005707 5.271792 6.074825 4.004477 5.026019 4.163749 8.540309 7.628598 7.454841 5.512888 7.413003 6.338030 3.413658 1.104896 2.685735 5.324548 3.757688 9.435830 8.746226 8.589578 6.968720 8.623752 7.821176 6.807590 7.532207 8.480641 6.364210 5.604352 4.588066 7.465010 8.028052 8.061274 7.080971 5.541661 6.944016 3.774450 4.204117 7.519717 1.790119 1.801435 0.000000 8.535138 2.119343 8.379167 6.938860 7.035638 6.234091 7.169665 4.607042 5.829438 4.874430 9.426139 9.104099 8.412030 6.194196 8.098672 7.726736 3.409669 2.675251 1.105036 6.010357 4.220911 10.375604 9.693674 9.189546 8.618157 10.087523 9.364325 7.904759 8.167733 9.485741 7.040323 5.843734 5.471919 7.822388 8.710786 8.859295 8.396963 7.153756 8.454779 3.845567 3.572304 8.726151 3.671486 3.102873 2.435307 0.000000 8.088305 2.121643 7.790353 6.671768 6.471095 5.837271 6.694103 4.020448 5.213899 4.436109 8.627815 8.778543 7.772962 6.052414 7.573033 7.752759 2.687927 3.402161 1.105068 5.348913 3.893234 9.586177 8.939532 8.206603 8.478887 9.724739 9.084422 7.448915 7.326008 8.848805 6.973333 5.454429 5.615618 7.087020 8.277273 8.278080 8.465231 7.409435 8.430305 3.204113 2.304698 8.335445 4.224885 3.805863 3.674413 1.788966 0.000000 8.481839 2.179621 7.733827 7.471145 6.585691 6.436164 7.069063 4.280980 5.222145 5.043747 8.799975 8.581341 7.460901 7.049128 8.557010 8.330849 2.810640 2.798673 1.120562 5.087371 4.732346 9.652614 9.257844 8.491064 8.099950 9.458096 9.037911 6.910804 7.103196 8.483917 8.028837 6.665912 6.452310 8.220123 9.337489 9.152356 9.155295 7.823626 8.884497 2.741730 2.957146 8.863998 3.811863 2.667361 3.136613 1.797225 1.800269 0.000000 C17H29NO 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 0 0 0 234.18799999999987 AuxInfo=1/0/N:11,12,13,14,15,16,18,19,9,10,17,8,5,6,7,3,4,2,1/E:(1,2,3,4,5,6)(7,8)(9,10)(13,14)(16,17)/CRV:9.3,10.3,12.3,13.3,14.3,15.3/rA:48ONCCC3C3C3C3C3C3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s5s6;;s5s8;s6s8;s3;s3;s3;s4;s4;s4;s2s8;s2;s2;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s1;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3920196 0.2850822 0.1862515 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= 73639 LenC2= 13472 LenP2D= 42379. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.81D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 243 243 243 243 243 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -793.612829707675 -793.760454299326 -0.147624591651 -794.059217417675 -0.298763118349 -794.061640024022 -0.002422606347 -794.074386051531 -0.012746027509 -794.075386873772 -0.001000822241 -794.075414130420 -0.000027256648 -794.075420721461 -0.000006591041 -794.075625147698 -0.000204426237 -794.075627285522 -0.000002137824 -794.075626288601 0.000000996921 -794.075627812122 -0.000001523521 -794.075627837783 -0.000000025661 -794.075627838148 -0.000000000365 -794.075627838317 -0.000000000169 -794.075627838307 0.000000000010 -794.075627838338 -0.000000000031 -794.075627838 17 7.897974826960e+02 -4.918681657120e+03 1.798052427901e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206554 IEndB= 206554 NGot= 402653184 MDV= 402525023 LenX= 402525023 LenY= 402463078 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652452 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= 810000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 3.19D+02 8.98D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 1.01D+02 2.23D+00. 144 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 1.59D-01 4.08D-02. 144 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 2.89D-05 4.83D-04. 63 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 2.75D-09 4.70D-06. 4 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 3.12D-13 9.04D-08. 2 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 9.15D-16 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 645 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.679 -1.745 216.740 5.051 2.800 148.249 382.961 4.583 364.613 18.268 8.529 241.948 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6840.500S 2017-05-30T19:04:40.000+02:00 -18.77927 -13.98528 -9.95212 -9.92887 -9.91532 -9.90721 -9.90671 -9.90465 -9.90128 -9.89908 -9.89292 -9.89208 -9.89105 -9.88668 -9.88417 -9.88414 -9.87163 -9.86179 -9.86165 -0.95825 -0.83126 -0.77183 -0.74559 -0.71977 -0.67556 -0.65149 -0.63010 -0.62500 -0.61955 -0.61606 -0.59919 -0.59564 -0.55330 -0.54427 -0.51847 -0.49931 -0.46702 -0.46316 -0.43053 -0.42029 -0.41397 -0.40642 -0.39691 -0.39298 -0.39058 -0.38321 -0.37404 -0.36441 -0.36362 -0.35931 -0.34173 -0.33914 -0.33816 -0.33459 -0.32501 -0.32367 -0.32218 -0.31859 -0.31452 -0.31366 -0.31107 -0.30571 -0.30100 -0.29363 -0.29044 -0.28002 -0.27518 -0.26618 -0.26304 -0.25396 -0.20583 -0.17918 -0.15700 -0.02276 -0.01725 0.03952 0.07827 0.08949 0.09505 0.09682 0.10531 0.10916 0.11293 0.11517 0.11666 0.12355 0.12661 0.13037 0.13466 0.13940 0.14170 0.14557 0.15444 0.15623 0.15885 0.16455 0.16648 0.16810 0.17032 0.17375 0.17846 0.18101 0.18314 0.18842 0.18984 0.19523 0.20278 0.20388 0.20736 0.21139 0.22026 0.22424 0.22634 0.23066 0.23304 0.24223 0.24500 0.25607 0.25936 0.26141 0.26371 0.28014 0.28435 0.28817 0.29500 0.29774 0.30518 0.31080 0.31187 0.31479 0.32467 0.33193 0.33773 0.34273 0.34485 0.35171 0.35752 0.36661 0.37204 0.37913 0.38625 0.38747 0.39261 0.39761 0.39917 0.40483 0.40711 0.41915 0.42199 0.44110 0.44532 0.46044 0.46934 0.47369 0.47530 0.48884 0.50556 0.51536 0.52330 0.53849 0.54571 0.55657 0.57083 0.58267 0.60473 0.60920 0.61779 0.64233 0.64634 0.65660 0.66740 0.68312 0.70055 0.72465 0.76033 0.77613 0.80226 0.81957 0.83606 0.85092 0.86156 0.90441 0.90862 0.93571 0.94767 0.95681 0.97505 0.98411 0.98851 0.99669 1.00921 1.01240 1.03343 1.05419 1.05964 1.07003 1.08146 1.08599 1.09216 1.10433 1.10977 1.12731 1.13433 1.14241 1.14398 1.15387 1.15775 1.16249 1.17517 1.17664 1.18312 1.20041 1.21038 1.21696 1.21924 1.24955 1.26076 1.27794 1.28022 1.28907 1.30596 1.34433 1.38035 1.38954 1.41081 1.50570 1.52134 1.53675 1.78697 22.36188 22.54209 22.56718 22.58930 22.60186 22.61225 22.62457 22.64533 22.65630 22.65690 22.66739 22.67669 22.71272 22.73332 22.76224 22.77666 22.85139 31.52585 41.56070 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 46 47 48 O N 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 H H H H H H -0.432705 -0.094222 0.155642 0.079862 0.353502 0.404912 -0.117330 0.490137 -0.685658 -0.563505 -0.732144 -0.732046 -0.752513 -0.751033 -0.699023 -0.699877 -0.529223 -0.626077 -0.615155 0.263539 0.289520 0.199103 0.263461 0.208887 0.208049 0.199330 0.263768 0.214549 0.215334 0.218600 0.215844 0.223964 0.225887 0.235494 0.214804 0.202395 0.214319 0.233218 0.205332 0.192542 0.217408 0.334912 0.249492 0.185935 0.218247 0.221718 0.224897 0.185909 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 O N C C C C C C C C C C C C C C C C C -0.097793 -0.094222 0.155642 0.079862 0.353502 0.404912 -0.117330 0.490137 -0.422119 -0.273985 -0.060693 -0.060899 -0.104029 -0.085338 -0.046330 -0.047008 -0.119273 0.027596 0.017368 0.00000 -5.20273446e-01 4.68874592e-01 3.29060585e-02 2.29678587e+02 -1.74547614e+00 2.16740202e+02 5.05065133e+00 2.79992784e+00 1.48248874e+02 -7.3949 -0.8053 -0.0007 -0.0006 -0.0005 6.9787 28.7748 45.6634 59.0435 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.7013 45.5698 58.9278 68.6627 73.6125 99.5499 125.0622 146.1228 149.6550 173.9999 192.6119 207.1028 222.3376 236.1743 241.5411 243.2543 259.6931 267.8558 274.9741 301.7258 306.4392 316.5861 327.4746 336.1023 336.5306 343.8985 350.1334 377.6237 389.2288 395.3930 403.4725 431.7045 438.6900 447.7204 509.5926 524.1680 569.5631 599.3074 624.7081 632.0927 744.4192 767.9772 785.5215 803.0760 816.9669 882.0955 901.5134 909.5550 922.3511 928.1553 930.2226 931.2980 946.9701 947.6417 949.6893 991.4551 1017.8351 1022.9732 1026.0036 1033.0976 1034.7264 1037.3330 1092.4901 1103.5984 1132.6103 1146.7830 1167.9203 1191.8366 1197.1296 1198.5490 1204.0239 1210.5727 1222.3275 1250.8522 1259.3614 1269.5904 1284.4108 1304.8718 1348.9736 1368.5215 1370.6637 1375.4489 1378.0061 1387.3435 1396.9443 1410.5995 1417.9936 1426.2597 1434.8366 1442.9739 1455.6972 1456.6241 1459.7491 1461.9103 1465.6259 1473.1771 1474.0199 1475.6838 1477.0998 1477.5417 1477.8158 1486.5583 1487.3937 1488.3859 1491.8240 1500.1867 1506.5673 1598.7925 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