Gaussian 09 GINC-KIMIK2028 CBGUSER 000005092 EM64L-G09RevD.01 14-Apr-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 254.17609999999985 0 1 AuxInfo=1/0/N:20,8,9,6,7,17,19,15,12,11,13,10,5,18,14,16,4,3,2,1/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,11.3,14.3,15.3,16.3,18.1/rA:41OOO1NCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7s8;;s4s10;s10;s10;s1;s13s14;s3s4s12;s13;s2s14;s17s18;s2;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s15;s4;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9724.inp" -scrdir="/scratch/" chk=000005092.chk nprocshared=4 mem=7GB #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 000005092 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 16 16 16 14 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 15.9949146 15.9949146 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 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 10 11 11 12 12 12 13 13 14 14 15 17 17 18 19 20 20 20 5 14 18 20 16 11 16 36 6 7 21 8 22 23 9 24 25 9 26 27 28 29 11 12 13 30 31 32 16 33 34 15 17 15 18 35 19 37 19 38 39 40 41 1.4222 1.3702 1.3623 1.4262 1.221 1.4361 1.3883 1.0151 1.5209 1.5211 1.0971 1.5281 1.0964 1.0944 1.5266 1.0941 1.0963 1.5289 1.0948 1.0961 1.0963 1.0947 1.5301 1.541 1.5129 1.1002 1.0939 1.0954 1.5091 1.0939 1.0955 1.3949 1.395 1.391 1.3908 1.0861 1.3947 1.0859 1.3949 1.0867 1.0946 1.0934 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 18 11 11 16 1 1 1 6 6 7 5 5 5 8 8 22 5 5 5 9 9 24 6 6 6 9 9 26 7 7 7 8 8 28 11 11 11 12 12 13 4 4 4 10 10 31 10 10 10 16 16 33 10 10 15 1 1 15 13 13 14 3 3 4 13 13 19 2 2 14 17 17 18 2 2 2 39 39 40 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 20 20 20 14 20 16 36 36 6 7 21 7 21 21 8 22 23 22 23 23 9 24 25 24 25 25 9 26 27 26 27 27 8 28 29 28 29 29 12 13 30 13 30 30 10 31 32 31 32 32 16 33 34 33 34 34 15 17 17 15 18 18 14 35 35 4 12 12 19 37 37 14 19 19 18 38 38 39 40 41 40 41 41 116.7733 117.0233 112.5849 123.8908 123.4324 109.4214 110.3872 112.0786 103.0298 110.2089 111.3358 104.5212 110.1068 113.0649 109.305 111.2127 108.552 104.2026 113.0949 110.1521 111.1542 109.4894 108.6645 106.2679 111.1421 110.4708 111.7853 109.8388 107.3669 106.1175 110.312 111.4143 109.7208 111.9186 107.3806 102.007 115.8524 108.0955 115.7381 107.6985 107.0164 103.7931 109.335 107.6879 112.9467 113.1435 109.6096 103.5103 111.8615 112.6712 110.2645 108.2664 110.0268 119.9912 120.0039 120.005 119.1717 120.2532 120.575 119.7023 120.7679 119.5131 127.4046 125.4399 107.1164 120.0002 121.6243 118.3703 120.816 119.4691 119.7148 120.0026 119.6167 120.3805 110.6014 108.251 110.5204 108.6347 110.1043 108.6649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 5 5 20 20 18 18 18 16 16 16 36 36 36 11 11 36 36 1 1 1 7 7 7 21 21 21 1 1 1 6 6 6 21 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 12 12 12 13 13 13 30 30 30 11 11 11 13 13 13 30 30 30 11 11 12 12 30 30 10 10 33 33 34 34 10 10 17 17 10 10 15 15 1 1 18 18 1 1 15 15 13 13 37 37 2 2 14 14 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 5 5 5 14 14 18 18 20 20 20 11 11 11 11 11 11 16 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 15 15 15 15 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 6 7 21 15 18 14 19 39 40 41 10 31 32 10 31 32 3 12 3 12 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 9 26 27 9 26 27 9 26 27 8 28 29 8 28 29 8 28 29 7 28 29 7 28 29 7 28 29 4 31 32 4 31 32 4 31 32 16 33 34 16 33 34 16 33 34 15 17 15 17 15 17 3 4 3 4 3 4 14 35 14 35 19 37 19 37 13 35 13 35 2 19 2 19 18 38 18 38 17 38 17 38 -123.3432 123.9467 -0.7763 -60.0036 120.056 89.9986 -89.9467 -60.846 -179.7542 61.3481 -20.8255 -141.5951 99.3783 162.5611 41.7916 -77.235 -177.2432 0.5629 -0.6119 177.1942 -79.7512 162.9591 41.349 37.6833 -79.6064 158.7835 156.5735 39.2838 -82.3263 77.8987 -42.9394 -164.7483 -38.8522 -159.6903 78.5008 -156.9549 82.207 -39.602 -22.1389 -143.9658 96.9584 95.701 -26.126 -145.2017 -144.4588 93.7142 -25.3615 25.1865 -93.5966 147.2394 147.3131 28.5301 -90.634 -92.6238 148.5932 29.4291 -1.8881 117.2838 -123.6191 119.5281 -121.3 -2.2028 -121.3988 -2.2268 116.8703 31.3941 149.6985 -85.0399 158.0067 -83.689 41.5726 -81.9641 36.3403 161.6019 -31.0152 -149.7144 85.7102 -157.7019 83.5988 -40.9766 82.6377 -36.0615 -160.6369 30.5819 -149.384 149.9369 -30.0289 -90.0311 90.003 -162.3734 19.7656 -42.5758 139.5633 77.8412 -100.0198 -179.972 1.5184 -0.0062 -178.5158 179.9747 -0.8704 0.0089 179.1638 -179.9441 -1.4157 -0.0039 178.5245 0.0056 179.9508 -179.9339 0.0113 -0.0016 179.8463 -179.1837 0.6642 179.9375 0.0908 -0.0085 -179.8552 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 66913 LenC2= 11525 LenP2D= 36618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.41D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00277 0.00416 0.00524 0.00637 0.00707 0.01023 0.01317 0.01408 0.01558 0.01945 0.02117 0.02136 0.02160 0.02165 0.02179 0.02192 0.02240 0.02263 0.02432 0.02905 0.03306 0.03773 0.04167 0.04290 0.04406 0.04509 0.04867 0.04985 0.05015 0.05244 0.05443 0.05452 0.05653 0.05694 0.05931 0.06296 0.06880 0.07119 0.07215 0.07291 0.07312 0.07411 0.08247 0.08392 0.08576 0.09110 0.09624 0.09926 0.10221 0.10802 0.11390 0.13462 0.14248 0.15685 0.15777 0.15933 0.16000 0.16066 0.16099 0.16186 0.19736 0.20601 0.20721 0.22275 0.22541 0.23057 0.23566 0.24223 0.24755 0.25047 0.25552 0.26174 0.27498 0.27675 0.27891 0.29115 0.29376 0.30036 0.30292 0.30757 0.31543 0.33681 0.33846 0.34015 0.34094 0.34100 0.34122 0.34169 0.34209 0.34237 0.34270 0.34298 0.34308 0.34355 0.34382 0.34410 0.34448 0.34677 0.35036 0.35206 0.35312 0.35988 0.38598 0.39622 0.42036 0.43124 0.43457 0.45154 0.45284 0.46432 0.46829 0.48035 0.49713 0.52011 0.53889 0.92161 RFO step: Lambda=-2.82909046D-08. 1 2 0.00093345 0.00000077 0.00000062 0.00000015 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.81408 2.65357 2.65913 2.79130 2.38151 2.78115 2.62898 1.92834 2.90694 2.92112 2.09269 2.94741 2.09040 2.08415 2.94068 2.08498 2.09365 2.96181 2.08696 2.08623 2.08681 2.08633 2.96351 2.93223 2.88417 2.09793 2.08826 2.09635 2.91062 2.08117 2.09251 2.68429 2.67187 2.67358 2.70452 2.06835 2.66948 2.06771 2.66166 2.06842 2.08333 2.08019 2.09347 2.07930 2.05229 1.99627 2.16303 2.11703 1.84924 1.93695 1.89483 1.81373 1.96975 1.99375 1.84375 1.89094 1.93674 1.93374 1.97634 1.88118 1.82182 1.96967 1.89179 1.96777 1.93311 1.87895 1.85027 1.93869 1.92931 1.95070 1.92795 1.86804 1.84888 1.91646 1.94563 1.92248 1.95919 1.87174 1.79654 1.99694 1.85880 2.03818 1.86993 1.89179 1.78742 1.94091 1.95135 1.96151 1.93052 1.89180 1.82581 1.99364 1.95009 1.92319 1.88571 1.88269 2.08672 2.12788 2.06801 2.17389 2.02713 2.08167 2.12229 2.07594 2.08493 2.19651 2.22770 1.85879 2.10014 2.10231 2.08062 2.16101 2.04302 2.07611 2.11780 2.11575 2.04963 1.93823 1.83021 1.92591 1.93080 1.92159 1.91534 -2.95605 1.36917 -0.83582 0.01791 3.12524 0.97311 -2.25337 -1.09845 3.09877 1.03740 -0.35135 -2.45000 1.71584 2.91473 0.81608 -1.30126 -3.08321 0.03898 -0.06248 3.05972 -1.44330 2.76703 0.70509 0.59928 -1.47357 2.74768 2.76856 0.69571 -1.36623 1.32358 -0.81911 -2.89854 -0.65689 -2.79957 1.40418 -2.81057 1.32993 -0.74950 -0.31016 -2.43260 1.77956 1.73400 -0.38844 -2.45946 -2.43318 1.72757 -0.34346 0.46239 -1.61313 2.59833 2.60631 0.53079 -1.54093 -1.57017 2.63749 0.56576 -0.09542 1.97612 -2.22269 2.01930 -2.19235 -0.10797 -2.18603 -0.11449 1.96988 0.50287 2.58715 -1.57899 2.73218 -1.46672 0.65032 -1.46138 0.62290 2.73994 -0.49203 -2.59619 1.54384 -2.69509 1.48393 -0.65922 1.46403 -0.64014 -2.78329 0.75528 -2.42344 2.85482 -0.32391 -1.31579 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0.00033 0.00033 0.00036 0.00041 0.00041 -0.00047 -0.00048 -0.00044 -0.00041 -0.00042 -0.00038 -0.00058 -0.00059 -0.00055 0.00091 0.00112 0.00080 0.00100 0.00092 0.00112 0.00035 0.00053 0.00041 0.00059 0.00047 0.00065 0.00015 0.00012 -0.00005 -0.00008 -0.00006 -0.00012 0.00014 0.00009 -0.00025 -0.00022 -0.00013 -0.00010 0.00025 0.00033 0.00013 0.00021 -0.00005 -0.00009 0.00000 -0.00004 -0.00005 -0.00002 -0.00013 -0.00009 2.81397 2.65372 2.65924 2.79125 2.38153 2.78111 2.62897 1.92833 2.90703 2.92109 2.09268 2.94747 2.09038 2.08414 2.94054 2.08497 2.09366 2.96180 2.08696 2.08623 2.08682 2.08631 2.96364 2.93217 2.88407 2.09794 2.08823 2.09634 2.91056 2.08116 2.09252 2.68431 2.67184 2.67351 2.70448 2.06835 2.66951 2.06771 2.66164 2.06840 2.08332 2.08020 2.09347 2.07917 2.05222 1.99623 2.16314 2.11707 1.84925 1.93700 1.89485 1.81368 1.96970 1.99377 1.84390 1.89087 1.93668 1.93372 1.97637 1.88114 1.82166 1.96984 1.89174 1.96783 1.93303 1.87900 1.85030 1.93863 1.92951 1.95058 1.92796 1.86799 1.84872 1.91637 1.94579 1.92239 1.95929 1.87180 1.79642 1.99693 1.85875 2.03825 1.86992 1.89189 1.78739 1.94097 1.95135 1.96153 1.93045 1.89184 1.82576 1.99372 1.94997 1.92319 1.88582 1.88269 2.08674 2.12786 2.06802 2.17382 2.02714 2.08172 2.12225 2.07592 2.08498 2.19652 2.22768 1.85879 2.10015 2.10229 2.08062 2.16105 2.04298 2.07611 2.11776 2.11574 2.04967 1.93826 1.83025 1.92592 1.93075 1.92160 1.91528 -2.95607 1.36918 -0.83587 0.01796 3.12518 0.97283 -2.25373 -1.09811 3.09912 1.03779 -0.35130 -2.44998 1.71578 2.91373 0.81505 -1.30237 -3.08339 0.03863 -0.06163 3.06039 -1.44409 2.76622 0.70440 0.59853 -1.47434 2.74702 2.76777 0.69490 -1.36693 1.32295 -0.81980 -2.89937 -0.65753 -2.80028 1.40334 -2.81112 1.32932 -0.75025 -0.30835 -2.43062 1.78151 1.73581 -0.38646 -2.45752 -2.43141 1.72950 -0.34155 0.46417 -1.61112 2.60022 2.60822 0.53294 -1.53891 -1.56821 2.63969 0.56784 -0.09762 1.97369 -2.22504 2.01697 -2.19491 -0.11046 -2.18849 -0.11718 1.96727 0.50315 2.58749 -1.57865 2.73245 -1.46640 0.65065 -1.46103 0.62331 2.74036 -0.49250 -2.59667 1.54340 -2.69550 1.48351 -0.65960 1.46344 -0.64073 -2.78384 0.75619 -2.42233 2.85561 -0.32290 -1.31488 1.78979 -2.86413 0.29750 -0.71365 2.44798 1.33933 -1.78223 3.11297 -0.03642 0.00704 3.14083 -3.09408 0.03106 0.01097 3.13611 3.07989 -0.05387 -0.02633 3.12310 -0.02662 -3.08173 3.08251 0.02741 -0.00946 3.13825 -3.13481 0.01290 -3.07089 0.06481 -0.00997 3.12573 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.005145 0.000933 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.334236e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 10 11 11 12 12 12 13 13 14 14 15 17 17 18 19 20 20 20 5 14 18 20 16 11 16 36 6 7 21 8 22 23 9 24 25 9 26 27 28 29 11 12 13 30 31 32 16 33 34 15 17 15 18 35 19 37 19 38 39 40 41 1.4891 1.4042 1.4072 1.4771 1.2602 1.4717 1.3912 1.0204 1.5383 1.5458 1.1074 1.5597 1.1062 1.1029 1.5561 1.1033 1.1079 1.5673 1.1044 1.104 1.1043 1.104 1.5682 1.5517 1.5262 1.1102 1.1051 1.1093 1.5402 1.1013 1.1073 1.4205 1.4139 1.4148 1.4312 1.0945 1.4126 1.0942 1.4085 1.0946 1.1025 1.1008 1.1078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 18 11 11 16 1 1 1 6 6 7 5 5 5 8 8 22 5 5 5 9 9 24 6 6 6 9 9 26 7 7 7 8 8 28 11 11 11 12 12 13 4 4 4 10 10 31 10 10 10 16 16 33 10 10 15 1 1 15 13 13 14 3 3 4 13 13 19 2 2 14 17 17 18 2 2 2 39 39 40 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 20 20 20 14 20 16 36 36 6 7 21 7 21 21 8 22 23 22 23 23 9 24 25 24 25 25 9 26 27 26 27 27 8 28 29 28 29 29 12 13 30 13 30 30 10 31 32 31 32 32 16 33 34 33 34 34 15 17 17 15 18 18 14 35 35 4 12 12 19 37 37 14 19 19 18 38 38 39 40 41 40 41 41 119.135 117.5877 114.3778 123.9326 121.2967 105.9536 110.979 108.566 103.9193 112.8582 114.2337 105.6393 108.3427 110.967 110.7951 113.2361 107.7836 104.3826 112.8538 108.3914 112.7451 110.7591 107.6559 106.0129 111.0789 110.5412 111.7668 110.4631 107.0308 105.9328 109.8049 111.4764 110.1498 112.2534 107.2427 102.9339 114.4162 106.5015 116.7793 107.1389 108.3915 102.4119 111.2062 111.8043 112.3862 110.6107 108.3924 104.6112 114.2272 111.7318 110.1908 108.0435 107.8705 119.56 121.9183 118.4885 124.5547 116.1461 119.2707 121.5983 118.9425 119.4577 125.8507 127.6377 106.501 120.3292 120.4533 119.2109 123.8168 117.0565 118.9521 121.3407 121.2233 117.435 111.0522 104.8632 110.3466 110.6265 110.0988 109.7408 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 5 5 20 20 18 18 18 16 16 16 36 36 36 11 11 36 36 1 1 1 7 7 7 21 21 21 1 1 1 6 6 6 21 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 12 12 12 13 13 13 30 30 30 11 11 11 13 13 13 30 30 30 11 11 12 12 30 30 10 10 33 33 34 34 10 10 17 17 10 10 15 15 1 1 18 18 1 1 15 15 13 13 37 37 2 2 14 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 5 5 5 14 14 18 18 20 20 20 11 11 11 11 11 11 16 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 15 15 15 15 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 6 7 21 15 18 14 19 39 40 41 10 31 32 10 31 32 3 12 3 12 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 9 26 27 9 26 27 9 26 27 8 28 29 8 28 29 8 28 29 7 28 29 7 28 29 7 28 29 4 31 32 4 31 32 4 31 32 16 33 34 16 33 34 16 33 34 15 17 15 17 15 17 3 4 3 4 3 4 14 35 14 35 19 37 19 37 13 35 13 35 2 19 2 19 18 38 18 38 17 38 17 -169.3694 78.4474 -47.8888 1.0259 179.0632 55.7553 -129.1085 -62.9364 177.5462 59.4385 -20.1309 -140.3745 98.3106 167.0016 46.758 -74.5569 -176.6552 2.2336 -3.5797 175.3091 -82.6953 158.5393 40.3987 34.3363 -84.4292 157.4302 158.627 39.8615 -78.2791 75.8356 -46.9313 -166.074 -37.6368 -160.4038 80.4535 -161.0336 76.1994 -42.9433 -17.771 -139.3776 101.9612 99.3508 -22.2558 -140.9169 -139.4111 98.9824 -19.6788 26.493 -92.4255 148.8731 149.3308 30.4123 -88.2891 -89.9642 151.1173 32.4159 -5.4669 113.2235 -127.3506 115.6972 -125.6124 -6.1865 -125.2502 -6.5598 112.8661 28.8122 148.233 -90.4695 156.5423 -84.037 37.2605 -83.731 35.6897 156.9872 -28.191 -148.7509 88.4558 -154.4174 85.0228 -37.7706 83.8826 -36.6772 -159.4706 43.2742 -138.8531 163.5689 -18.5584 -75.3894 102.4833 -164.1224 17.015 -40.9128 140.2246 76.7111 -102.1515 178.3516 -2.0936 0.406 179.9608 -177.2743 1.7864 0.6204 179.6811 176.4791 -3.0736 -1.5011 178.9462 -1.5395 -176.589 176.6075 1.5579 -0.539 179.8136 -179.6113 0.7414 -175.9462 3.714 -0.5638 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.17609999999985 AuxInfo=1/0/N:20,8,9,6,7,17,19,15,12,11,13,10,5,18,14,16,4,3,2,1/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,11.3,14.3,15.3,16.3,18.1/rA:41OOO1NCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7s8;;s4s10;s10;s10;s1;s13s14;s3s4s12;s13;s2s14;s17s18;s2;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s15;s4;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.779083 0.000000 8.310644 8.880810 0.000000 6.560666 7.745635 2.340474 0.000000 1.422174 3.820943 8.443123 6.541944 0.000000 2.402987 4.030900 9.742160 7.922560 1.520947 0.000000 2.417347 5.126143 8.930632 6.803901 1.521109 2.381231 0.000000 2.988548 4.781443 10.849935 8.902296 2.411227 1.528135 2.442104 0.000000 2.976165 5.391957 10.383657 8.280678 2.404961 2.445722 1.526622 1.528864 0.000000 4.899758 5.664858 3.566144 2.334834 5.307112 6.690067 5.867950 7.646646 7.186823 0.000000 5.135982 6.482322 3.529731 1.436091 5.158818 6.575556 5.451597 7.513855 6.904515 1.530130 0.000000 6.152831 6.482024 2.430036 2.331922 6.500953 7.775113 7.200357 8.878470 8.549495 1.541014 2.386854 0.000000 3.655272 4.151949 4.910436 3.705718 4.270740 5.553186 5.093368 6.530579 6.269263 1.512914 2.578584 2.586216 0.000000 1.370156 2.394087 7.219259 5.695917 2.378119 3.458382 3.475414 4.306645 4.296371 3.796185 4.325423 4.948808 2.409032 0.000000 2.381220 3.663972 5.974929 4.342713 2.962273 4.329824 3.722689 5.202708 4.875859 2.518811 2.961536 3.818385 1.394890 1.391007 0.000000 7.108012 7.809131 1.221045 1.388314 7.253841 8.580979 7.735615 9.655773 9.176964 2.395521 2.349718 1.509054 3.770384 6.043918 4.773212 0.000000 4.151825 3.655395 5.388020 4.715963 4.954960 6.007859 6.016543 7.045621 7.032139 2.519030 3.807842 2.962284 1.394958 2.781709 2.416140 4.411813 0.000000 2.394165 1.362310 7.558038 6.403286 3.454856 4.143741 4.720965 5.047058 5.342190 4.302593 5.156879 5.161811 2.789679 1.390847 2.416106 6.468990 2.415881 0.000000 3.663783 2.381445 6.747963 5.989469 4.626021 5.409356 5.862688 6.407292 6.638425 3.802153 4.946787 4.330371 2.415916 2.409042 2.789861 5.768777 1.394698 1.394885 0.000000 3.404038 1.426207 9.771355 8.632921 4.645006 4.822460 5.712357 5.180718 5.706921 6.438721 7.351720 7.348487 4.964548 3.233360 4.466193 8.696716 4.455567 2.378132 3.218287 0.000000 2.097394 4.106303 7.631190 5.781553 1.097073 2.160939 2.175236 3.354960 3.359173 4.738884 4.469092 5.794151 3.829165 2.460483 2.687112 6.475529 4.573514 3.505490 4.441836 5.155647 0.000000 3.334707 4.905589 9.899353 8.071462 2.159173 1.096441 2.779746 2.155276 2.983921 7.104912 6.807820 8.094171 6.092399 4.245966 4.929387 8.779468 6.604050 4.947141 6.106739 5.819040 2.379733 0.000000 2.579574 3.333945 9.930012 8.292860 2.194392 1.094440 3.353898 2.177908 3.341517 6.864644 6.957909 7.841345 5.586340 3.414440 4.504857 8.792736 5.783211 3.722567 4.977083 4.182547 2.686980 1.778643 0.000000 2.609041 5.381099 8.460425 6.279666 2.194630 3.356239 1.094087 3.350261 2.175574 5.362408 4.934752 6.792051 4.743103 3.447159 3.407444 7.261187 5.797826 4.791620 5.817698 5.849599 2.701477 3.836463 4.224347 0.000000 3.349073 5.967673 8.993707 6.815410 2.159814 2.769883 1.096342 2.955014 2.156233 6.229519 5.567487 7.473757 5.624760 4.268983 4.333836 7.841562 6.624433 5.515229 6.578194 6.681554 2.400723 2.728699 3.829489 1.779531 0.000000 4.052270 5.690415 11.706222 9.734752 3.309368 2.177263 3.196666 1.094754 2.185921 8.608375 8.379984 9.803443 7.526196 5.340125 6.207584 10.527588 8.040787 6.037106 7.386225 6.099681 4.112647 2.332269 2.756132 4.165878 3.408644 0.000000 3.052066 4.371738 11.273624 9.410727 2.974205 2.169870 3.192782 1.096134 2.162502 7.930158 7.991470 9.171248 6.699741 4.341055 5.419755 10.071632 7.057216 4.867871 6.261772 4.514255 3.991047 3.006905 2.350852 3.915488 3.905401 1.765325 0.000000 2.996300 5.291367 10.564282 8.491072 2.936332 3.165342 2.166681 2.161148 1.096334 7.224338 7.092442 8.655569 6.278044 4.286729 4.907962 9.345958 6.997282 5.278050 6.571453 5.345788 3.966327 3.909042 3.863547 2.356731 3.017542 2.915834 2.271163 0.000000 4.044862 6.474208 11.062421 8.878118 3.320877 3.229367 2.179257 2.187507 1.094665 7.995559 7.556368 9.364102 7.192046 5.336604 5.800671 9.871961 8.034465 6.420639 7.700786 6.774473 4.142702 3.483110 4.186173 2.736846 2.350660 2.344111 2.893910 1.765569 0.000000 5.288901 6.078616 3.843957 2.744793 5.855703 7.291596 6.262032 8.089571 7.499605 1.100208 2.144184 2.148496 2.115087 4.235921 2.996576 2.796698 2.996585 4.742962 4.241415 6.637685 5.444904 7.802479 7.493587 5.600607 6.711747 9.093775 8.297739 7.390253 8.296354 0.000000 5.039559 6.747053 4.309976 2.073459 5.046376 6.528515 5.045979 7.274410 6.465438 2.200699 1.093904 3.330789 3.067908 4.440299 3.086163 3.196558 4.417403 5.462530 5.452136 7.486110 4.515549 6.801890 7.039878 4.365304 5.169022 8.139977 7.767401 6.585647 7.036910 2.386131 0.000000 4.835347 6.244056 4.025069 2.053841 4.615516 5.930457 5.005275 6.987510 6.501841 2.204277 1.095430 2.868469 2.771779 4.126711 2.907348 2.909980 3.938981 4.988870 4.910970 7.264507 3.772698 6.029293 6.324729 4.686121 4.988698 7.779283 7.555207 6.846591 7.130809 3.067316 1.789109 0.000000 6.715145 6.730245 2.697795 3.187482 7.240939 8.502337 7.977269 9.563656 9.253910 2.196957 3.321500 1.093864 3.060576 5.437104 4.410711 2.148775 3.077041 5.453673 4.433399 7.461587 6.622017 8.908517 8.487891 7.524752 8.347008 10.530936 9.755047 9.260929 10.114614 2.370665 4.133820 3.919774 0.000000 6.116339 6.228899 2.862157 2.904373 6.364412 7.501990 7.228937 8.733128 8.573497 2.208255 2.870754 1.095545 2.768543 4.903331 3.942021 2.124577 2.891493 4.980563 4.114683 7.245059 5.562111 7.739329 7.482133 6.981841 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13215 0.85955 0.92920 0.90099 1.15284 1.11818 1.22197 0.30930 0.25112 0.39502 1.13214 0.85961 0.92979 0.88532 1.10373 1.25599 1.13187 0.25208 0.36763 0.34673 1.13243 0.85926 0.97071 0.83210 1.06592 1.30977 1.03656 0.20833 0.43526 0.36271 1.15913 0.83118 0.82620 0.67510 0.96516 0.98418 1.18149 0.07226 0.18192 0.46437 1.17441 0.81399 0.74941 0.53058 0.95292 0.77436 0.84624 0.13055 0.00488 0.07775 1.17426 0.81412 0.72812 0.61716 0.84945 0.93830 0.89876 0.05470 0.25105 0.14402 1.17426 0.81413 0.72940 0.60303 0.88706 0.89168 0.90650 0.11980 0.13982 0.20397 1.17426 0.81426 0.72720 0.58800 0.89988 0.90748 0.87328 0.14760 0.18594 0.12122 1.17426 0.81425 0.72696 0.59295 0.85716 0.91464 0.90868 0.08510 0.20286 0.16834 1.17424 0.81403 0.72347 0.58017 0.88243 0.85599 0.91885 0.05365 0.05531 0.17156 1.17425 0.81421 0.73347 0.63044 0.79961 0.91054 0.95686 0.04178 0.12328 0.23967 1.17418 0.81416 0.72702 0.63040 0.87932 0.91398 0.92091 0.10691 0.18490 0.20736 1.17434 0.81385 0.75369 0.40488 0.91054 0.91768 0.78260 -0.19182 -0.25644 0.16220 1.17433 0.81377 0.77025 0.28562 0.83142 0.91428 0.83770 0.03264 -0.03799 0.17608 1.17426 0.81386 0.74349 0.57563 0.92484 0.93395 0.80887 0.09822 0.22154 0.26395 1.17451 0.81402 0.79128 0.21087 0.88840 0.87461 0.74252 0.07498 0.17068 0.15981 1.17431 0.81400 0.74707 0.56071 0.94103 0.91603 0.79225 0.12339 0.08909 0.24442 1.17431 0.81386 0.76683 0.30772 0.83280 0.91560 0.84070 -0.02220 0.01380 0.17872 1.17434 0.81398 0.75134 0.53449 0.92230 0.93349 0.78368 0.01579 0.18957 0.24887 1.17431 0.81432 0.74879 0.66934 0.92524 0.91959 0.81406 0.17535 0.16481 0.12504 0.52393 0.22856 0.51758 0.27725 0.51471 0.23306 0.51799 0.24823 0.51766 0.27416 0.52072 0.26307 0.51940 0.24573 0.51928 0.24708 0.52055 0.26139 0.51711 0.21524 0.52137 0.25337 0.51981 0.24200 0.51437 0.23758 0.51145 0.22620 0.51942 0.23069 0.49294 0.18826 0.52156 0.23259 0.51627 0.23081 0.51770 0.25175 0.51748 0.25005 0.51932 0.26801 -3.7647 1.4220 -1.5223 4.3026 -153.9594 -102.0916 -119.5709 0.1504 -4.2764 3.4244 -28.7521 23.1157 5.6364 0.1504 -4.2764 3.4244 -286.1316 -15.9928 2.3292 22.0621 -16.2891 -37.9553 9.5529 0.8897 -8.2267 -20.7696 -9405.6764 -2114.9670 -371.2438 -39.4053 -220.4918 152.8261 21.2794 -0.3952 -0.4484 -1395.9599 -1287.7309 -458.2800 23.4582 16.6983 4.8025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:20,8,9,6,7,17,19,15,12,11,13,10,5,18,14,16,4,3,2,1/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,11.3,14.3,15.3,16.3,18.1/rA:41OOO1NCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7s8;;s4s10;s10;s10;s1;s13s14;s3s4s12;s13;s2s14;s17s18;s2;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s15;s4;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.834753 0.000000 8.599506 9.103514 0.000000 6.789253 7.888107 2.361633 0.000000 1.489147 4.323394 8.723772 6.659303 0.000000 2.417260 4.950975 10.185979 8.073934 1.538288 0.000000 2.501061 5.109033 8.875082 6.828570 1.545788 2.428952 0.000000 3.060517 5.269661 11.093899 9.043108 2.468320 1.559704 2.493411 0.000000 3.042746 5.282215 10.315881 8.339248 2.450723 2.497569 1.556139 1.567320 0.000000 5.042042 5.788688 3.664654 2.370112 5.282214 6.798199 5.416295 7.565169 6.772047 0.000000 5.327800 6.604318 3.614433 1.471722 5.200460 6.629765 5.437977 7.597011 6.941054 1.568222 0.000000 6.364517 6.638200 2.516192 2.350529 6.738182 8.230470 6.953450 9.040656 8.280477 1.551671 2.440555 0.000000 3.785433 4.262619 5.019143 3.740259 4.354420 5.828162 4.693014 6.556709 5.890271 1.526235 2.601433 2.621278 0.000000 1.404211 2.503985 7.421989 5.817187 2.495101 3.741014 3.211065 4.381915 4.037661 3.861139 4.413735 5.084407 2.474947 0.000000 2.495421 3.770374 6.138923 4.447832 2.934908 4.419130 3.366164 5.168484 4.582019 2.546798 3.043611 3.910382 1.420466 1.414800 0.000000 7.349731 7.977699 1.260242 1.391198 7.466353 8.933626 7.638619 9.836856 9.079204 2.446584 2.406570 1.540234 3.827127 6.194580 4.891925 0.000000 4.237554 3.713375 5.504848 4.737401 5.175785 6.534684 5.620384 7.177963 6.595906 2.571053 3.820800 3.007527 1.413890 2.836429 2.435721 4.467392 0.000000 2.406498 1.407153 7.757756 6.510571 3.781687 4.801156 4.480051 5.292701 5.030668 4.384594 5.237789 5.292739 2.859263 1.431173 2.455593 6.610800 2.459495 0.000000 3.697576 2.401457 6.899330 6.037298 4.939414 6.099717 5.523726 6.633263 6.224148 3.863900 4.977292 4.414693 2.451884 2.446161 2.804942 5.857389 1.412625 1.408491 0.000000 2.942003 1.477093 10.157812 8.822624 4.302511 4.665367 4.819777 4.550483 4.564801 6.666029 7.474397 7.674284 5.179751 3.116830 4.461947 8.996961 4.808082 2.467187 3.580798 0.000000 2.119915 4.788719 8.026500 5.877631 1.107406 2.217237 2.240775 3.443643 3.445013 4.798542 4.447391 6.215036 4.056919 2.693933 2.717613 6.785389 5.033865 4.051284 5.023714 5.060715 0.000000 3.349783 5.974994 10.392488 8.171168 2.158933 1.106190 2.854382 2.209392 3.087465 7.187313 6.785092 8.630264 6.395845 4.557869 4.997848 9.162325 7.247660 5.724809 6.956810 5.764510 2.421865 0.000000 2.520086 4.604273 10.498233 8.459287 2.190170 1.102887 3.387851 2.237482 3.392130 7.151810 7.015589 8.488074 6.057886 3.840915 4.715362 9.254592 6.592534 4.675712 6.003764 4.414157 2.694294 1.784726 0.000000 2.706217 4.952999 8.154407 6.245039 2.220713 3.408714 1.103326 3.430333 2.228573 4.663157 4.901565 6.188172 4.005210 2.932377 2.843342 6.936853 4.940371 4.134334 4.982191 4.756140 2.731832 3.906528 4.253882 0.000000 3.431301 6.143512 8.940351 6.776184 2.167394 2.818859 1.107911 3.000445 2.207076 5.710567 5.467390 7.259253 5.243908 4.088322 3.971183 7.735281 6.335527 5.439416 6.406673 5.912688 2.468333 2.808872 3.873135 1.785019 0.000000 4.125458 6.341239 11.945513 9.821161 3.346326 2.211630 3.225105 1.104370 2.227076 8.483667 8.401089 9.984099 7.558253 5.450378 6.155659 10.695374 8.243801 6.392646 7.731998 5.571218 4.187038 2.383173 2.852490 4.224585 3.419909 0.000000 3.164958 4.812742 11.589525 9.644952 3.078277 2.204500 3.280548 1.103987 2.210231 7.992215 8.180192 9.405509 6.831717 4.482372 5.504819 10.331181 7.246604 5.117874 6.502344 3.901041 4.106166 3.045081 2.407818 4.046999 3.978877 1.775556 0.000000 3.027814 4.731141 10.362206 8.549519 2.967993 3.194181 2.192146 2.206442 1.104294 6.744654 7.158406 8.189424 5.743735 3.852001 4.552244 9.136987 6.253788 4.592470 5.754231 3.843847 4.018336 3.989695 3.877835 2.417901 3.071469 2.986909 2.336690 0.000000 4.124199 6.338709 10.889179 8.890179 3.380398 3.314499 2.213252 2.232937 1.104041 7.439896 7.553665 8.967228 6.704365 5.048262 5.440822 9.678252 7.483699 6.060998 7.197097 5.548889 4.258741 3.641295 4.277854 2.779548 2.422508 2.397508 2.925533 1.777963 0.000000 5.337942 6.216703 3.954725 2.775665 5.475189 7.012000 5.290208 7.593271 6.601525 1.110177 2.163525 2.157651 2.151993 4.235205 2.936342 2.854956 3.159468 4.825208 4.376445 6.900620 5.118333 7.397664 7.504122 4.400561 5.534141 8.475486 8.062988 6.539253 7.142776 0.000000 5.163868 6.854842 4.404012 2.136281 4.760714 6.159308 4.793859 7.058621 6.332001 2.236175 1.105059 3.378951 3.089434 4.467919 3.107918 3.264873 4.457375 5.516418 5.488987 7.541781 4.016348 6.210975 6.691254 4.301629 4.653929 7.776690 7.752599 6.661131 6.831750 2.391797 0.000000 5.020010 6.274308 4.162689 2.146961 4.931011 6.258391 5.476301 7.392943 6.960515 2.216924 1.109339 2.951055 2.723721 4.183366 2.982765 3.014226 3.825348 4.989195 4.820772 7.246488 4.063378 6.391005 6.501538 5.117764 5.545307 8.199725 7.937910 7.226306 7.669999 3.068737 1.795934 0.000000 6.912143 6.929273 2.782268 3.213800 7.382846 8.896041 7.459248 9.567933 8.695696 2.241217 3.393167 1.101308 3.141744 5.580784 4.496177 2.180855 3.234365 5.625866 4.606905 7.902258 6.981317 9.368179 9.180690 6.588925 7.825020 10.534480 9.879039 8.489783 9.346360 2.420230 4.199399 4.010573 0.000000 6.385738 6.357493 2.942574 2.944476 6.903203 8.329262 7.340671 9.234268 8.630928 2.214986 2.942427 1.107307 2.778079 5.080780 4.083472 2.157540 2.810275 5.099337 4.116935 7.543290 6.353512 8.765502 8.443654 6.664785 7.722178 10.210023 9.518744 8.520728 9.413149 3.076695 3.998083 3.054921 1.785342 0.000000 2.757616 4.668436 6.169409 4.187595 2.595728 4.113997 2.848882 4.924846 4.282630 2.728569 2.733749 4.231188 2.172666 2.173181 1.094523 4.912289 3.424976 3.447242 3.899456 5.191620 2.169202 4.487599 4.598804 2.411089 3.190162 5.799960 5.469749 4.489321 5.020609 2.959105 2.435543 2.752000 4.905353 4.563585 0.000000 7.481304 8.764793 2.664231 1.020436 7.192670 8.538304 7.346520 9.556551 8.887837 3.353557 2.209957 3.327424 4.686850 6.618397 5.252851 2.109889 5.728769 7.401744 7.000324 9.679306 6.334023 8.510999 8.952040 6.842497 7.154066 10.260153 10.231815 9.196193 9.376333 3.664351 2.557717 2.707842 4.139185 3.854949 4.847120 0.000000 5.330863 4.568853 5.025735 4.749961 6.250870 7.622916 6.646236 8.264295 7.637485 2.797874 4.145842 2.642472 2.182784 3.930441 3.435818 4.164388 1.094187 3.440224 2.168275 5.696833 6.058187 8.315789 7.670417 5.906095 7.321109 9.329470 8.323230 7.263982 8.493193 3.368488 4.932274 4.240658 2.624439 2.319036 4.339687 5.756861 0.000000 4.549867 2.569363 7.488375 6.887798 5.888593 6.938191 6.490841 7.398695 7.051625 4.757700 5.935826 5.060800 3.450743 3.425495 3.899236 6.549394 2.190116 2.145355 1.094562 3.759212 6.029928 7.846351 6.741148 5.961529 7.419748 8.501709 7.135685 6.481644 8.031816 5.261723 6.519179 5.762942 5.111809 4.639764 4.993744 7.865759 2.514112 0.000000 2.273824 2.137081 10.271968 8.721118 3.452115 3.639017 3.976256 3.455659 3.602936 6.683500 7.306286 7.851637 5.256007 2.918693 4.277049 9.062724 5.176007 2.796576 4.115983 1.102450 4.324874 4.744870 3.452001 4.108632 5.044816 4.474033 2.819089 3.001314 4.611492 6.884082 7.231466 7.060931 8.178031 7.797072 4.806480 9.509478 6.167427 4.523803 0.000000 3.843203 2.056138 11.083198 9.802243 5.167265 5.294093 5.767819 5.124900 5.358710 7.662876 8.464754 8.595935 6.154644 4.111267 5.482268 9.942657 5.660012 3.339515 4.334810 1.100791 5.926448 6.385731 4.874410 5.795849 6.845256 6.058888 4.303755 4.642598 6.311827 7.946407 8.571269 8.169191 8.813770 8.378794 6.223802 10.660131 6.480167 4.292458 1.811672 0.000000 3.471832 2.132363 10.094436 8.873617 4.749066 5.269650 4.943403 4.953180 4.640485 6.608480 7.576840 7.594208 5.189456 3.431771 4.605285 8.962903 4.772031 2.763485 3.631384 1.107817 5.546744 6.360464 5.208921 4.681094 6.050371 5.962785 4.361128 3.739849 5.515394 6.689382 7.623510 7.506524 7.680436 7.569755 5.348460 9.766527 5.583765 3.762728 1.811640 1.806321 0.000000 0.5769841 0.1661566 0.1357479 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= 235 235 235 235 235 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 66913 LenC2= 11489 LenP2D= 36488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.00D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 236 236 236 236 236 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -901.120252969036 -901.145741075862 -0.025488106825 -901.403891702295 -0.258150626434 -901.191645439124 0.212246263171 -901.497909969000 -0.306264529876 -901.516534167617 -0.018624198617 -901.517941522043 -0.001407354426 -901.518048759617 -0.000107237574 -901.518055979142 -0.000007219525 -901.518161766022 -0.000105786879 -901.518162104946 -0.000000338924 -901.518162246776 -0.000000141830 -901.518162354329 -0.000000107553 -901.518162395219 -0.000000040890 -901.518162396595 -0.000000001376 -901.518162396646 -0.000000000051 -901.518162396688 -0.000000000043 -901.518162397 17 8.986547211435e+02 -5.217767760546e+03 1.860146559048e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654466. IVT= 197228 IEndB= 197228 NGot= 939524096 MDV= 507043963 LenX= 507043963 LenY= 506984958 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.48115705e+00 5.59456003e-01 -5.98935167e-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 8 8 8 7 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 -0.018568162 -0.019505074 -0.019270042 -0.023986529 -0.005854456 0.031508186 0.058067072 0.001935917 0.010746308 0.021302662 -0.001596762 -0.002357758 0.001046781 0.025716544 0.022951464 -0.007725667 -0.004688638 0.007906723 0.002789418 0.007182975 -0.007049767 -0.015606694 -0.004531431 0.001324269 -0.007355245 0.006882444 -0.013460936 -0.004241668 -0.010041057 0.002984205 -0.012321092 0.015583511 -0.003633442 -0.008041751 -0.006194905 -0.011269516 0.017895385 0.013565970 0.000649482 0.004931866 0.011918825 -0.003981288 0.007270412 0.001543102 -0.000916485 -0.030684995 0.006345724 -0.004681069 0.002411245 -0.011143245 0.002598699 0.009951174 -0.010439450 -0.004360770 0.007104267 -0.007096359 -0.001057258 -0.008509582 -0.005039900 -0.011238380 0.008917432 -0.003627273 0.001108078 0.003417627 0.003049784 0.006070924 0.003828999 -0.005020249 0.003482024 0.006901533 0.000825832 -0.002893918 0.003844149 0.004265978 0.004573066 -0.005803137 0.001743017 0.002883322 -0.002881975 -0.004225131 -0.000854473 -0.000038947 -0.000966766 -0.005146027 -0.002726027 0.005695195 -0.002219727 0.004017782 0.001597465 -0.005920425 -0.007968646 0.003319891 -0.004248054 -0.013516009 -0.001623378 0.004497257 0.004239072 -0.004630715 0.002643329 -0.002646181 -0.003895572 0.005394420 -0.000860351 0.005820365 -0.000850859 0.003244818 0.002203492 0.000905610 0.006399063 -0.000416638 0.000954423 -0.003708566 -0.005150291 0.002193721 -0.001625243 0.004555403 -0.008041481 -0.003812042 -0.001339148 0.004143173 0.005047752 -0.006724993 -0.006067010 0.058067072 0.010328265 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -901.547638029969 -901.547762842743 -0.000124812775 -901.547761405708 0.000001437035 -901.547911523330 -0.000150117622 -901.547911258911 0.000000264419 -901.547911840235 -0.000000581324 -901.547912172008 -0.000000331773 -901.547912233550 -0.000000061542 -901.547912234340 -0.000000000790 -901.547912234418 -0.000000000078 -901.547912234487 -0.000000000070 -901.547912234507 -0.000000000020 -901.547912235 12 8.970989747247e+02 -5.177398464534e+03 1.840832544931e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654466. IVT= 197228 IEndB= 197228 NGot= 939524096 MDV= 507043963 LenX= 507043963 LenY= 506984958 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.793572 -18.776083 -18.727811 -14.024370 -9.996160 -9.968317 -9.966188 -9.958018 -9.947746 -9.934918 -9.927094 -9.919368 -9.909196 -9.907005 -9.906694 -9.904213 -9.903350 -9.902467 -9.900547 -9.899646 -0.972146 -0.945786 -0.940393 -0.857887 -0.783760 -0.764800 -0.727533 -0.682736 -0.676657 -0.654634 -0.652697 -0.647757 -0.618868 -0.573585 -0.560427 -0.536526 -0.529073 -0.514773 -0.508786 -0.479092 -0.457293 -0.453626 -0.450912 -0.444645 -0.428830 -0.417252 -0.400681 -0.397621 -0.391229 -0.386986 -0.384647 -0.381160 -0.376506 -0.364791 -0.353464 -0.344759 -0.340763 -0.335383 -0.326284 -0.322004 -0.320587 -0.309194 -0.305549 -0.304741 -0.295317 -0.291501 -0.286713 -0.272944 -0.271524 -0.236673 -0.215175 -0.210208 -0.195993 -0.185293 -0.039499 -0.028618 -0.014532 0.032127 0.055720 0.059311 0.066559 0.071993 0.082035 0.092364 0.095267 0.098349 0.102150 0.104315 0.113425 0.114185 0.118336 0.128543 0.130212 0.139560 0.140604 0.145680 0.152168 0.160114 0.164114 0.168237 0.178576 0.180573 0.183324 0.193325 0.193615 0.198896 0.204935 0.214541 0.216425 0.222834 0.231316 0.232944 0.243254 0.247849 0.251963 0.259509 0.264611 0.266811 0.273560 0.276949 0.285072 0.288320 0.291524 0.293257 0.300503 0.309076 0.310712 0.323386 0.327566 0.335576 0.340108 0.352131 0.358146 0.362033 0.368832 0.373860 0.379138 0.384097 0.390193 0.392025 0.400357 0.403666 0.410814 0.414834 0.421885 0.428183 0.432312 0.435581 0.438740 0.450901 0.463704 0.468912 0.476788 0.479137 0.488521 0.499915 0.518329 0.530783 0.540940 0.554468 0.559712 0.584983 0.590654 0.609023 0.623103 0.639993 0.650735 0.672525 0.694903 0.711304 0.754454 0.766112 0.784484 0.795179 0.819574 0.824077 0.840516 0.840741 0.849063 0.880029 0.901700 0.914714 0.920686 0.933390 0.936019 0.946514 0.959699 0.961452 0.969982 0.981751 1.001424 1.012269 1.020228 1.033689 1.039977 1.068283 1.079529 1.091601 1.093403 1.117215 1.127845 1.137569 1.138978 1.160883 1.171036 1.183522 1.198302 1.225672 1.236849 1.250612 1.259948 1.283788 1.304543 1.323769 1.371102 1.389438 1.439047 1.482295 1.521627 1.688543 1.748546 1.841128 22.304168 22.456388 22.457597 22.529634 22.539136 22.567301 22.587154 22.599012 22.609744 22.621187 22.641878 22.660523 22.678332 22.699150 22.729107 22.801651 31.468710 41.562077 41.564450 41.580230 29.115779 29.117367 29.117669 22.045747 15.957769 15.955393 15.959634 15.955743 15.958716 15.958489 15.957525 15.954934 15.952944 15.955362 15.957014 15.954096 15.956738 15.954392 15.958692 15.958737 2.466252 2.579726 2.453000 2.012995 1.528288 1.435486 1.576508 1.615793 1.669141 1.577464 1.459783 1.572487 1.654772 1.530972 1.566034 1.486972 1.417070 1.411126 1.517226 1.315147 1.496635 1.260122 1.144976 1.256454 1.377905 1.213893 1.226779 1.384305 1.239051 1.454246 1.196230 1.142294 1.261631 1.292315 1.406251 1.394887 1.630196 1.762625 1.460826 1.353300 1.393644 1.414829 1.293039 1.344285 1.511233 1.773508 1.303002 1.851014 1.444494 1.928297 1.923990 1.674768 2.334871 1.854610 1.487554 1.667912 2.097153 2.021845 1.538714 1.391927 1.209567 1.490597 1.294586 1.197655 1.276824 1.336193 1.216355 1.211927 1.312323 1.238586 1.315537 1.520163 1.223401 1.446552 1.340884 1.423398 1.347226 1.539488 1.440498 1.541717 1.454969 1.255469 1.418806 1.833671 1.405343 1.486201 1.431073 1.666261 1.448581 1.291552 1.379895 1.434665 1.376813 1.609219 1.471309 1.469964 1.330673 1.590476 1.376984 1.272930 1.348583 1.510026 1.399958 1.548010 1.800199 1.600827 1.982063 1.972006 1.494238 1.368680 1.605387 1.654545 1.511421 2.028672 2.131470 1.798964 1.510728 1.666148 1.753215 2.124531 2.167564 2.448126 1.736927 2.224857 2.014814 2.291984 2.432411 2.374005 1.990085 2.039419 2.051101 2.108198 1.850826 1.993376 1.889711 2.076832 2.803775 2.251192 2.147986 2.035407 2.039877 1.909607 2.262989 2.431466 2.620012 2.580803 2.070264 2.277221 2.241577 2.367694 2.251033 2.393967 2.436300 2.462651 2.612591 2.479919 2.747653 2.798374 2.667359 2.855204 2.915237 2.934957 2.836739 2.920603 2.930203 2.962382 2.911740 2.832604 2.771733 3.016558 2.861620 2.965747 3.024058 2.865393 2.784928 2.736777 2.832272 2.767906 2.795967 2.725006 2.750017 2.719502 2.805765 2.661384 2.841805 2.712595 2.819458 2.835703 2.769562 2.752414 2.788151 2.819965 2.841260 3.160450 2.948498 3.207180 3.212895 2.881775 3.052890 5.119072 5.402457 5.441708 57.408128 57.417334 57.405636 57.394238 57.407825 57.404448 57.411266 57.404537 57.408838 57.397462 57.372089 57.398546 57.375927 57.384781 57.398585 57.384481 80.074555 105.841921 105.844437 105.840872 8.970989747247D+02 PT7926.200S 2017-04-14T07:36:13.000+02:00 Mulliken charges: 1 1 2 3 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0.28858 1.17460 0.81406 0.79127 0.24139 0.87720 0.84526 0.74150 0.05722 0.16306 0.16824 1.17434 0.81403 0.74591 0.57469 0.92740 0.91187 0.78773 0.15064 0.08058 0.26120 1.17439 0.81394 0.76245 0.37442 0.84091 0.86908 0.83673 -0.04173 0.04421 0.20081 1.17437 0.81403 0.75067 0.55221 0.90349 0.94514 0.77216 0.02350 0.17104 0.24545 1.17437 0.81431 0.74745 0.69239 0.75816 0.98425 0.88478 0.10416 0.20417 0.16212 0.51907 0.24727 0.51310 0.27837 0.51072 0.24515 0.51428 0.22979 0.51225 0.27931 0.51606 0.26540 0.51600 0.25786 0.51558 0.25793 0.51547 0.26596 0.51329 0.22989 0.51674 0.26494 0.51284 0.25351 0.51053 0.23729 0.50712 0.24400 0.51783 0.24476 0.49108 0.19160 0.51802 0.23615 0.51158 0.23656 0.51008 0.23322 0.51426 0.25543 0.51280 0.27792 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 O O O N 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 -0.295523 -0.283430 -0.244879 -0.357484 -0.046450 -0.484345 -0.459207 -0.425940 -0.433995 -0.228258 -0.382696 -0.554103 0.474672 0.295286 -0.517042 0.126194 -0.428392 0.124795 -0.352054 -0.526160 0.233661 0.208530 0.244131 0.255927 0.208440 0.218535 0.226140 0.226492 0.218572 0.256818 0.218320 0.233656 0.252181 0.248886 0.237412 0.317325 0.245830 0.251857 0.256708 0.230313 0.209278 0.00000 -2.22231748e+00 1.32953263e+00 -2.38550826e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6486 3.3793 -0.6063 6.6101 -151.6227 -109.9749 -119.5861 -4.3590 5.2759 7.5152 -24.5615 17.0863 7.4751 -4.3590 5.2759 7.5152 -365.1490 30.1855 -3.3997 21.2138 -17.4818 9.9788 10.6266 8.7214 -5.0592 0.9652 -9934.0553 -2095.7566 -413.0815 -186.5919 152.4325 -20.5750 21.4299 41.8206 -35.2290 -1442.0212 -1313.1026 -440.1868 69.9626 65.6115 -16.9073 0 -901.5479122 2.559E-9 1.194E-5 -18.2608399,12.7032817,5.5575582,-3.240821,3.9224955,5.5873576 C01 [X(C16H21N1O3)] -2.2223175 1.3295326 -0.2385508 @ -0.000021476 0.000026466 0.000012800 -0.000008209 -0.000010814 -0.000008430 -0.000024255 -0.000012563 0.000015451 -0.000007986 -0.000013429 0.000045993 0.000019594 -0.000017231 -0.000012285 0.000005885 0.000006239 0.000000457 0.000000166 -0.000015653 0.000004741 0.000006362 -0.000012923 -0.000002332 0.000007038 0.000026784 -0.000002522 -0.000019815 -0.000003434 0.000010481 0.000018061 0.000000608 -0.000005651 0.000020456 -0.000003384 0.000016141 -0.000006927 0.000008451 0.000002225 0.000027325 -0.000038831 -0.000012394 -0.000014504 0.000001492 0.000006189 0.000010842 0.000001796 -0.000025712 0.000013131 0.000006845 -0.000005022 -0.000009238 0.000041795 -0.000004894 -0.000008560 -0.000013541 0.000008979 0.000009296 0.000012675 -0.000000180 -0.000008395 0.000002533 -0.000004403 -0.000003271 -0.000002943 0.000000839 0.000000778 0.000001770 -0.000010729 0.000002085 0.000009666 -0.000004503 -0.000006953 0.000003859 0.000002726 0.000010105 0.000012495 -0.000007491 -0.000015308 0.000014120 -0.000011464 0.000009095 -0.000005155 0.000007901 0.000001073 -0.000010620 -0.000012223 0.000008231 -0.000004645 -0.000000552 0.000005405 -0.000002032 0.000006961 0.000002862 -0.000007109 -0.000000264 0.000001930 -0.000000682 0.000005827 -0.000013426 -0.000006621 0.000002186 -0.000000859 -0.000000187 -0.000004938 -0.000002029 -0.000000094 -0.000014616 0.000000048 -0.000000876 0.000007842 -0.000001469 0.000004667 0.000000505 -0.000001550 -0.000000975 -0.000001782 -0.000003828 0.000003858 -0.000006341 -0.000001713 -0.000002379 0.000000482 254.17609999999985 AuxInfo=1/0/N:20,8,9,6,7,17,19,15,12,11,13,10,5,18,14,16,4,3,2,1/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,11.3,14.3,15.3,16.3,18.1/rA:41OOO1NCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7s8;;s4s10;s10;s10;s1;s13s14;s3s4s12;s13;s2s14;s17s18;s2;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s15;s4;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000005092 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H21NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17609999999985 0 1 AuxInfo=1/0/N:20,8,9,6,7,17,19,15,12,11,13,10,5,18,14,16,4,3,2,1/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,11.3,14.3,15.3,16.3,18.1/rA:41OOO1NCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7s8;;s4s10;s10;s10;s1;s13s14;s3s4s12;s13;s2s14;s17s18;s2;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s15;s4;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10800.inp" -scrdir="/scratch/" chk=000005092-Freq.chk nprocshared=4 mem=7GB #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 000005092 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 16 16 16 14 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 15.9949146 15.9949146 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 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000098 0.000034 0.123485 0.027028 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.409745e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1537.9190187789 242 564 242 74 74 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 41 41 41 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 0 254.17609999999985 AuxInfo=1/0/N:20,8,9,6,7,17,19,15,12,11,13,10,5,18,14,16,4,3,2,1/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,11.3,14.3,15.3,16.3,18.1/rA:41OOO1NCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7s8;;s4s10;s10;s10;s1;s13s14;s3s4s12;s13;s2s14;s17s18;s2;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s15;s4;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.834753 0.000000 8.599506 9.103514 0.000000 6.789253 7.888107 2.361633 0.000000 1.489147 4.323394 8.723773 6.659303 0.000000 2.417261 4.950975 10.185979 8.073935 1.538288 0.000000 2.501060 5.109033 8.875083 6.828570 1.545788 2.428952 0.000000 3.060516 5.269662 11.093899 9.043108 2.468319 1.559704 2.493410 0.000000 3.042746 5.282215 10.315882 8.339249 2.450722 2.497570 1.556139 1.567320 0.000000 5.042042 5.788688 3.664655 2.370112 5.282214 6.798199 5.416295 7.565168 6.772048 0.000000 5.327800 6.604318 3.614433 1.471722 5.200460 6.629765 5.437977 7.597010 6.941054 1.568222 0.000000 6.364518 6.638201 2.516192 2.350529 6.738183 8.230471 6.953451 9.040656 8.280478 1.551672 2.440556 0.000000 3.785433 4.262619 5.019143 3.740259 4.354420 5.828162 4.693014 6.556709 5.890271 1.526234 2.601433 2.621278 0.000000 1.404211 2.503985 7.421989 5.817186 2.495101 3.741014 3.211064 4.381914 4.037661 3.861139 4.413734 5.084408 2.474947 0.000000 2.495421 3.770374 6.138923 4.447832 2.934908 4.419130 3.366164 5.168483 4.582019 2.546798 3.043611 3.910383 1.420466 1.414800 0.000000 7.349731 7.977699 1.260242 1.391199 7.466354 8.933627 7.638619 9.836856 9.079205 2.446584 2.406570 1.540235 3.827127 6.194580 4.891926 0.000000 4.237554 3.713374 5.504848 4.737401 5.175784 6.534684 5.620383 7.177963 6.595906 2.571052 3.820800 3.007528 1.413891 2.836429 2.435721 4.467393 0.000000 2.406497 1.407153 7.757756 6.510571 3.781687 4.801156 4.480051 5.292700 5.030668 4.384594 5.237789 5.292739 2.859263 1.431173 2.455593 6.610800 2.459495 0.000000 3.697576 2.401457 6.899330 6.037298 4.939414 6.099717 5.523726 6.633263 6.224149 3.863900 4.977292 4.414693 2.451885 2.446162 2.804942 5.857389 1.412625 1.408491 0.000000 2.942003 1.477092 10.157812 8.822624 4.302510 4.665367 4.819777 4.550483 4.564802 6.666029 7.474397 7.674284 5.179751 3.116831 4.461947 8.996961 4.808081 2.467186 3.580798 0.000000 2.119915 4.788719 8.026501 5.877631 1.107407 2.217237 2.240774 3.443642 3.445013 4.798542 4.447391 6.215037 4.056919 2.693933 2.717613 6.785390 5.033865 4.051284 5.023714 5.060715 0.000000 3.349783 5.974994 10.392488 8.171168 2.158933 1.106189 2.854382 2.209391 3.087464 7.187313 6.785091 8.630264 6.395845 4.557868 4.997847 9.162326 7.247660 5.724809 6.956810 5.764509 2.421864 0.000000 2.520087 4.604273 10.498233 8.459287 2.190170 1.102887 3.387851 2.237482 3.392130 7.151810 7.015588 8.488075 6.057886 3.840915 4.715362 9.254593 6.592534 4.675712 6.003764 4.414157 2.694293 1.784726 0.000000 2.706217 4.952999 8.154406 6.245038 2.220713 3.408715 1.103326 3.430333 2.228573 4.663157 4.901564 6.188172 4.005209 2.932377 2.843341 6.936853 4.940370 4.134334 4.982191 4.756140 2.731832 3.906527 4.253882 0.000000 3.431301 6.143513 8.940351 6.776184 2.167395 2.818859 1.107911 3.000445 2.207077 5.710567 5.467389 7.259254 5.243907 4.088322 3.971183 7.735281 6.335527 5.439416 6.406674 5.912688 2.468334 2.808873 3.873136 1.785019 0.000000 4.125459 6.341240 11.945514 9.821162 3.346326 2.211631 3.225105 1.104371 2.227076 8.483668 8.401089 9.984100 7.558254 5.450378 6.155659 10.695375 8.243801 6.392646 7.731998 5.571219 4.187038 2.383173 2.852490 4.224585 3.419910 0.000000 3.164958 4.812743 11.589525 9.644951 3.078276 2.204500 3.280548 1.103987 2.210231 7.992214 8.180191 9.405510 6.831716 4.482372 5.504819 10.331181 7.246603 5.117874 6.502344 3.901042 4.106166 3.045080 2.407817 4.046999 3.978877 1.775556 0.000000 3.027814 4.731141 10.362207 8.549520 2.967993 3.194182 2.192147 2.206442 1.104294 6.744654 7.158406 8.189425 5.743736 3.852001 4.552244 9.136988 6.253788 4.592470 5.754231 3.843848 4.018336 3.989695 3.877836 2.417902 3.071470 2.986909 2.336690 0.000000 4.124198 6.338709 10.889179 8.890179 3.380398 3.314500 2.213252 2.232937 1.104041 7.439896 7.553665 8.967229 6.704365 5.048261 5.440822 9.678253 7.483699 6.060997 7.197097 5.548890 4.258741 3.641295 4.277854 2.779549 2.422509 2.397509 2.925532 1.777963 0.000000 5.337942 6.216703 3.954725 2.775666 5.475189 7.012001 5.290208 7.593270 6.601525 1.110177 2.163526 2.157651 2.151993 4.235205 2.936342 2.854956 3.159468 4.825208 4.376444 6.900619 5.118334 7.397664 7.504122 4.400561 5.534141 8.475487 8.062988 6.539253 7.142776 0.000000 5.163868 6.854842 4.404012 2.136281 4.760714 6.159308 4.793859 7.058620 6.332001 2.236174 1.105059 3.378952 3.089434 4.467918 3.107918 3.264873 4.457374 5.516417 5.488987 7.541780 4.016348 6.210975 6.691254 4.301628 4.653929 7.776690 7.752598 6.661131 6.831750 2.391797 0.000000 5.020010 6.274308 4.162690 2.146962 4.931011 6.258391 5.476300 7.392943 6.960514 2.216924 1.109338 2.951056 2.723720 4.183366 2.982764 3.014227 3.825347 4.989195 4.820771 7.246487 4.063378 6.391005 6.501538 5.117763 5.545307 8.199725 7.937909 7.226306 7.669998 3.068737 1.795934 0.000000 6.912143 6.929273 2.782268 3.213800 7.382846 8.896041 7.459248 9.567933 8.695696 2.241217 3.393168 1.101308 3.141744 5.580783 4.496177 2.180855 3.234365 5.625866 4.606905 7.902258 6.981317 9.368179 9.180690 6.588925 7.825019 10.534480 9.879039 8.489783 9.346360 2.420230 4.199398 4.010573 0.000000 6.385738 6.357492 2.942574 2.944475 6.903203 8.329262 7.340671 9.234267 8.630928 2.214986 2.942427 1.107307 2.778078 5.080779 4.083472 2.157540 2.810275 5.099337 4.116935 7.543289 6.353512 8.765501 8.443653 6.664784 7.722177 10.210023 9.518743 8.520728 9.413149 3.076694 3.998082 3.054921 1.785342 0.000000 2.757617 4.668437 6.169409 4.187595 2.595728 4.113997 2.848882 4.924846 4.282630 2.728569 2.733748 4.231189 2.172665 2.173181 1.094523 4.912289 3.424976 3.447243 3.899456 5.191620 2.169203 4.487599 4.598804 2.411089 3.190162 5.799961 5.469748 4.489322 5.020609 2.959105 2.435542 2.751999 4.905353 4.563585 0.000000 7.481304 8.764793 2.664230 1.020436 7.192671 8.538305 7.346521 9.556551 8.887837 3.353557 2.209958 3.327425 4.686850 6.618397 5.252851 2.109889 5.728769 7.401744 7.000324 9.679306 6.334023 8.510999 8.952041 6.842496 7.154066 10.260153 10.231815 9.196194 9.376333 3.664351 2.557718 2.707843 4.139185 3.854948 4.847120 0.000000 5.330863 4.568853 5.025735 4.749961 6.250870 7.622916 6.646236 8.264295 7.637485 2.797874 4.145842 2.642472 2.182784 3.930441 3.435818 4.164388 1.094187 3.440225 2.168275 5.696832 6.058187 8.315789 7.670417 5.906094 7.321109 9.329470 8.323230 7.263982 8.493193 3.368488 4.932273 4.240657 2.624439 2.319035 4.339688 5.756861 0.000000 4.549868 2.569363 7.488375 6.887798 5.888592 6.938192 6.490841 7.398695 7.051626 4.757700 5.935825 5.060800 3.450743 3.425496 3.899236 6.549394 2.190115 2.145355 1.094562 3.759212 6.029929 7.846350 6.741148 5.961529 7.419748 8.501710 7.135685 6.481645 8.031816 5.261723 6.519178 5.762941 5.111809 4.639764 4.993744 7.865759 2.514112 0.000000 2.273823 2.137081 10.271969 8.721119 3.452115 3.639016 3.976256 3.455659 3.602936 6.683500 7.306286 7.851637 5.256007 2.918693 4.277049 9.062725 5.176007 2.796576 4.115983 1.102451 4.324874 4.744869 3.452000 4.108632 5.044816 4.474033 2.819089 3.001314 4.611492 6.884082 7.231466 7.060930 8.178031 7.797072 4.806480 9.509478 6.167427 4.523804 0.000000 3.843202 2.056138 11.083198 9.802242 5.167264 5.294093 5.767818 5.124900 5.358710 7.662876 8.464754 8.595935 6.154644 4.111267 5.482267 9.942657 5.660011 3.339514 4.334809 1.100791 5.926447 6.385730 4.874409 5.795848 6.845256 6.058888 4.303755 4.642597 6.311827 7.946407 8.571268 8.169190 8.813770 8.378793 6.223802 10.660131 6.480167 4.292458 1.811671 0.000000 3.471832 2.132364 10.094437 8.873618 4.749066 5.269651 4.943403 4.953181 4.640485 6.608481 7.576840 7.594209 5.189457 3.431772 4.605285 8.962904 4.772031 2.763486 3.631384 1.107818 5.546745 6.360463 5.208921 4.681095 6.050372 5.962786 4.361128 3.739849 5.515394 6.689383 7.623510 7.506524 7.680436 7.569756 5.348461 9.766528 5.583766 3.762729 1.811641 1.806321 0.000000 C16H21NO3 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 0 254.17609999999985 AuxInfo=1/0/N:20,8,9,6,7,17,19,15,12,11,13,10,5,18,14,16,4,3,2,1/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,11.3,14.3,15.3,16.3,18.1/rA:41OOO1NCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7s8;;s4s10;s10;s10;s1;s13s14;s3s4s12;s13;s2s14;s17s18;s2;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s15;s4;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5769841 0.1661566 0.1357479 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 66913 LenC2= 11489 LenP2D= 36488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.00D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 236 236 236 236 236 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -901.178507698043 -901.151815188450 0.026692509593 -901.416766540208 -0.264951351758 -901.246401156875 0.170365383332 -901.515964951839 -0.269563794964 -901.545711279649 -0.029746327810 -901.547485997328 -0.001774717679 -901.547716989667 -0.000230992338 -901.547743078810 -0.000026089143 -901.547749066383 -0.000005987573 -901.547952884970 -0.000203818587 -901.547953316776 -0.000000431806 -901.547953188458 0.000000128318 -901.547953497275 -0.000000308817 -901.547953518579 -0.000000021304 -901.547953520151 -0.000000001573 -901.547953520284 -0.000000000133 -901.547953520289 -0.000000000005 -901.547953520323 -0.000000000034 -901.547953520 19 8.970988444403e+02 -5.177398299702e+03 1.840832482963e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654870. IVT= 197632 IEndB= 197632 NGot= 939524096 MDV= 507043559 LenX= 507043559 LenY= 506984554 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439469270. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 3.81D+02 1.08D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 1.57D+02 2.48D+00. 123 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 4.51D-01 4.50D-02. 123 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 2.13D-04 9.33D-04. 71 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 2.21D-08 1.32D-05. 6 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 2.16D-12 1.18D-07. 2 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 1.12D-15 3.10D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 571 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.940 1.788 190.812 8.396 5.125 120.649 411.735 8.458 346.260 31.341 7.608 200.488 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3646.900S 2017-04-14T07:51:43.000+02:00 -18.79357 -18.77608 -18.72781 -14.02437 -9.99616 -9.96832 -9.96619 -9.95802 -9.94774 -9.93492 -9.92709 -9.91937 -9.90919 -9.90701 -9.90670 -9.90421 -9.90336 -9.90247 -9.90055 -9.89965 -0.97215 -0.94579 -0.94039 -0.85789 -0.78376 -0.76481 -0.72753 -0.68274 -0.67666 -0.65463 -0.65269 -0.64776 -0.61887 -0.57359 -0.56043 -0.53653 -0.52907 -0.51477 -0.50879 -0.47909 -0.45729 -0.45363 -0.45091 -0.44465 -0.42883 -0.41725 -0.40068 -0.39762 -0.39123 -0.38699 -0.38465 -0.38116 -0.37651 -0.36479 -0.35346 -0.34476 -0.34076 -0.33538 -0.32628 -0.32200 -0.32059 -0.30919 -0.30555 -0.30474 -0.29532 -0.29150 -0.28671 -0.27294 -0.27152 -0.23667 -0.21518 -0.21021 -0.19599 -0.18529 -0.03950 -0.02862 -0.01453 0.03212 0.05572 0.05931 0.06656 0.07198 0.08204 0.09236 0.09527 0.09835 0.10215 0.10432 0.11343 0.11419 0.11834 0.12855 0.13021 0.13956 0.14061 0.14567 0.15217 0.16011 0.16412 0.16824 0.17857 0.18057 0.18333 0.19332 0.19361 0.19890 0.20494 0.21454 0.21643 0.22283 0.23131 0.23294 0.24326 0.24785 0.25196 0.25951 0.26461 0.26681 0.27355 0.27695 0.28508 0.28832 0.29153 0.29327 0.30050 0.30908 0.31071 0.32338 0.32756 0.33557 0.34010 0.35212 0.35815 0.36205 0.36884 0.37387 0.37913 0.38409 0.39020 0.39203 0.40037 0.40366 0.41082 0.41484 0.42188 0.42819 0.43234 0.43559 0.43876 0.45090 0.46370 0.46892 0.47678 0.47914 0.48851 0.49991 0.51833 0.53078 0.54094 0.55446 0.55970 0.58499 0.59065 0.60901 0.62311 0.63999 0.65076 0.67252 0.69490 0.71129 0.75445 0.76611 0.78449 0.79517 0.81958 0.82407 0.84051 0.84074 0.84907 0.88004 0.90169 0.91471 0.92068 0.93339 0.93602 0.94652 0.95970 0.96144 0.96998 0.98175 1.00142 1.01227 1.02022 1.03368 1.03998 1.06828 1.07953 1.09160 1.09340 1.11721 1.12785 1.13757 1.13896 1.16089 1.17104 1.18352 1.19830 1.22567 1.23684 1.25061 1.25995 1.28379 1.30453 1.32377 1.37110 1.38944 1.43905 1.48230 1.52163 1.68854 1.74854 1.84113 22.30417 22.45638 22.45760 22.52963 22.53914 22.56730 22.58715 22.59902 22.60974 22.62118 22.64187 22.66052 22.67833 22.69915 22.72911 22.80165 31.46871 41.56208 41.56445 41.58023 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 O O O N 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 -0.295457 -0.283416 -0.244885 -0.357535 -0.046466 -0.484402 -0.459301 -0.425974 -0.433933 -0.228252 -0.382628 -0.554124 0.474694 0.295086 -0.517027 0.126232 -0.428304 0.124781 -0.352011 -0.526181 0.233642 0.208597 0.244148 0.255934 0.208464 0.218553 0.226163 0.226493 0.218572 0.256802 0.218312 0.233641 0.252183 0.248885 0.237408 0.317328 0.245818 0.251853 0.256713 0.230312 0.209283 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 O O O N C C C C C C C C C C C C C C C C -0.295457 -0.283416 -0.244885 -0.040207 0.187175 -0.031656 0.005097 0.018741 0.011132 0.028551 0.069326 -0.053056 0.474694 0.295086 -0.279619 0.126232 -0.182487 0.124781 -0.100158 0.170127 0.00000 -2.17388555e+00 -1.38890094e+00 3.28933736e-01 2.53939699e+02 1.78812647e+00 1.90812250e+02 8.39583272e+00 5.12478145e+00 1.20649244e+02 -0.0007 -0.0006 -0.0004 3.0778 8.0351 11.9773 30.7882 36.6679 46.0392 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.0854 36.5480 45.7787 53.2105 59.1658 73.1478 84.3133 116.0676 118.8070 152.3429 169.4910 188.2768 206.8242 228.1086 236.9250 283.1657 313.8597 330.5433 372.4125 406.1819 467.2356 472.8194 484.6185 507.1462 532.4990 546.3950 594.9995 617.6120 627.6561 642.1902 662.5535 691.5469 732.9081 744.6677 765.1818 784.2219 809.3476 824.8483 835.5609 855.5340 868.4379 880.3364 889.2463 908.6986 912.5633 937.5624 943.4348 959.7279 967.5160 982.5851 1018.2092 1043.4836 1051.4276 1075.0352 1091.5815 1095.9783 1112.1367 1114.0564 1150.5965 1153.2419 1157.1361 1169.5575 1171.2983 1198.9642 1202.7122 1218.1411 1222.7510 1234.2854 1247.1657 1255.4013 1267.2805 1275.3994 1284.3420 1293.1334 1295.4364 1303.6213 1319.5399 1326.1751 1328.0741 1334.3939 1369.9979 1393.7655 1401.6840 1429.5769 1452.6666 1453.7046 1457.1343 1463.2771 1471.6031 1483.2879 1490.0200 1498.0785 1498.9694 1579.4951 1608.5043 1670.9001 2959.8730 2968.9005 2970.2796 2988.7000 2998.9581 3004.6199 3006.7644 3013.3265 3025.8130 3039.8441 3054.0101 3069.3861 3076.6763 3079.6628 3092.1484 3094.3537 3122.9258 3146.2763 3150.7777 3168.0603 3571.5600 3.9183 1.8471 3.6538 4.2150 3.5499 3.4873 2.7551 3.0732 2.9348 3.7520 1.7262 2.5566 3.1099 4.7998 4.1032 3.3633 4.4397 4.2552 3.6339 3.1531 2.8238 2.7425 3.6345 3.4195 2.1097 3.8291 4.2454 2.8756 2.7523 3.0072 4.8058 2.8025 3.4497 3.8856 2.7709 1.7880 2.0198 1.7069 2.7863 1.7492 3.1361 3.5858 2.8833 1.4663 2.0676 2.4093 1.3700 6.3685 1.7150 2.8037 1.6074 2.1145 2.2043 2.5262 1.4957 3.1162 1.2384 2.6065 1.5076 1.4226 1.4004 1.5616 1.3514 1.2222 1.3070 1.4220 1.6307 2.1342 1.4281 2.5353 1.3728 1.4494 1.2165 1.2321 1.3523 1.9315 1.4224 1.7098 1.5378 1.4828 5.7406 1.9269 2.8218 1.2974 1.0814 1.0885 1.0608 1.0855 1.0787 1.0582 1.1195 1.3326 1.9179 7.5935 6.3103 8.4023 1.0783 1.0666 1.0352 1.0713 1.0675 1.0650 1.0623 1.0667 1.0705 1.1017 1.1018 1.0996 1.0974 1.1021 1.1040 1.0979 1.1038 1.0875 1.0893 1.0964 1.0787 0.0021 0.0015 0.0045 0.0070 0.0073 0.0110 0.0115 0.0244 0.0244 0.0513 0.0292 0.0534 0.0784 0.1471 0.1357 0.1589 0.2577 0.2739 0.2969 0.3065 0.3632 0.3612 0.5029 0.5182 0.3525 0.6735 0.8855 0.6463 0.6388 0.7307 1.2430 0.7897 1.0918 1.2695 0.9559 0.6479 0.7795 0.6842 1.1461 0.7543 1.3935 1.6373 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