Gaussian 09 GINC-KIMIK2027 CBGUSER 000035894 EM64L-G09RevD.01 5-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 252.18339999999984 0 1 AuxInfo=1/0/N:11,18,19,10,20,16,17,7,9,8,6,14,15,5,13,12,4,3,2,1/E:(2,3)(6,7)(12,13)/CRV:5.3,6.3,7.3,12.3,13.3,15.3,16.3,19.1/rA:44OO1NNCCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3s5;s5;s3s7;s3;s9;s10;s1s2s4;s4;s13;s13;s14;s15;s14;s15;s16s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s4;s16;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5608.inp" -scrdir="/scratch/" chk=000035894.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 000035894 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 16 16 14 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 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 5 12 12 6 8 9 12 13 35 6 7 21 22 23 8 24 25 26 27 10 28 29 11 30 31 32 33 34 14 15 16 18 17 19 20 36 20 37 38 39 40 41 42 43 44 1.4207 1.3744 1.2249 1.4646 1.4618 1.455 1.3814 1.4135 1.017 1.5278 1.5267 1.097 1.0951 1.0978 1.5204 1.0971 1.0943 1.0976 1.0943 1.5267 1.0978 1.0973 1.5209 1.0969 1.0956 1.0947 1.0948 1.0946 1.3878 1.3876 1.395 1.4944 1.395 1.4945 1.3947 1.0868 1.3949 1.0868 1.0954 1.0952 1.095 1.0955 1.0949 1.0951 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 6 8 12 12 13 1 1 1 6 6 7 3 3 3 5 5 22 5 5 5 8 8 24 3 3 3 7 7 26 3 3 3 10 10 28 9 9 9 11 11 30 10 10 10 32 32 33 1 1 2 4 4 14 13 13 16 13 13 17 14 14 20 15 15 20 14 14 14 38 38 39 15 15 15 41 41 42 16 16 17 1 3 3 3 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 12 8 9 9 13 35 35 6 7 21 7 21 21 5 22 23 22 23 23 8 24 25 24 25 25 7 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 32 33 34 33 34 34 2 4 4 14 15 15 16 18 18 17 19 19 20 36 36 20 37 37 38 39 40 39 40 40 41 42 43 42 43 43 17 44 44 116.4628 105.5282 112.5545 112.5654 128.0136 116.9057 115.0806 109.3935 110.3201 109.4654 105.4534 112.5636 109.5825 104.1203 110.692 111.4527 110.0658 111.6866 108.78 104.1032 109.5976 113.2853 109.3724 111.8314 108.5498 101.8601 111.9219 112.2841 110.177 111.5583 108.921 110.3067 111.399 109.2594 109.9738 108.7349 107.0745 111.3507 110.1727 111.4364 109.0452 107.3754 107.3216 111.0206 111.0008 110.2773 108.3208 108.0706 108.0426 123.1311 109.1285 127.7404 119.4852 119.4901 121.0247 119.4891 121.7719 118.7391 119.488 121.7712 118.7408 119.9972 120.981 119.0218 119.9959 120.9851 119.019 111.8633 110.6081 110.3975 107.0876 107.4681 109.2936 111.851 110.3875 110.6187 107.4825 107.0615 109.3177 120.0052 120.0001 119.9947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 5 5 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 13 13 35 35 12 12 35 35 1 1 1 7 7 7 21 21 21 1 1 1 6 6 6 21 21 21 5 5 5 24 24 24 25 25 25 3 3 3 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 4 4 15 15 4 4 14 14 13 13 18 18 13 13 13 16 16 16 13 13 19 19 13 13 13 17 17 17 14 14 36 36 15 15 37 37 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 12 12 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 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 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 20 20 6 7 21 2 4 5 22 23 5 22 23 7 26 27 7 26 27 10 28 29 10 28 29 1 2 1 2 14 15 14 15 3 22 23 3 22 23 3 22 23 8 24 25 8 24 25 8 24 25 3 26 27 3 26 27 3 26 27 11 30 31 11 30 31 11 30 31 32 33 34 32 33 34 32 33 34 16 18 16 18 17 19 17 19 20 36 20 36 38 39 40 38 39 40 20 37 20 37 41 42 43 41 42 43 17 44 17 44 16 44 16 44 62.754 178.3224 -61.0167 0.0013 179.9623 -36.1053 -154.3475 84.4426 -159.2435 82.5142 -38.6956 44.5913 -73.082 164.0522 167.7226 50.0493 -72.8165 -62.3021 60.1238 178.2211 178.5866 -58.9875 59.1099 -179.9941 -0.0355 0.104 -179.9374 -89.9949 90.0215 89.9085 -90.0751 131.6189 -109.7096 11.2282 12.9805 131.6519 -107.4103 -106.454 12.2174 133.1553 -104.6033 138.4927 17.1027 13.4144 -103.4896 135.1203 134.806 17.902 -103.4881 -34.8464 84.0744 -154.819 82.2142 -158.865 -37.7584 -157.512 -38.5912 82.5155 -179.1191 -57.9966 61.0167 57.6214 178.7439 -62.2428 -59.3248 61.7977 -179.189 -60.4125 60.1331 179.8364 177.8082 -61.6462 58.0571 61.8283 -177.6261 -57.9227 -179.9747 0.018 0.0086 -179.9987 179.9789 -0.0395 -0.0044 179.9771 -0.0068 -179.9515 -179.9997 0.0556 -175.2064 -55.9225 65.1713 4.7864 124.0702 -114.836 -0.0016 179.9448 -179.9837 -0.0373 174.9095 -65.4648 55.6596 -5.1088 114.5169 -124.3587 0.0009 -179.9734 179.9467 -0.0276 0.0033 179.9776 -179.9441 0.0302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 249 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 71368 LenC2= 12161 LenP2D= 37925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.69D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00264 0.00405 0.00452 0.00612 0.00800 0.00835 0.00911 0.01184 0.01514 0.01645 0.01723 0.01950 0.01987 0.02050 0.02156 0.02158 0.02162 0.02173 0.02190 0.02258 0.02673 0.03373 0.03532 0.03682 0.04207 0.04535 0.04918 0.05013 0.05397 0.05571 0.05578 0.05595 0.05861 0.06084 0.06224 0.06647 0.06870 0.07066 0.07209 0.07249 0.07299 0.07379 0.07709 0.08125 0.08298 0.08555 0.09457 0.09566 0.10306 0.12157 0.12933 0.14146 0.15464 0.15801 0.15955 0.15980 0.15993 0.15999 0.16002 0.16005 0.16008 0.16037 0.16076 0.16152 0.16174 0.16436 0.20104 0.20699 0.21826 0.22135 0.22255 0.22979 0.23641 0.24502 0.24744 0.24978 0.25596 0.26007 0.26808 0.27559 0.28839 0.29840 0.30395 0.30739 0.32971 0.33226 0.33561 0.33793 0.33931 0.33988 0.33999 0.34012 0.34031 0.34078 0.34112 0.34184 0.34193 0.34207 0.34257 0.34264 0.34274 0.34301 0.34308 0.34327 0.34373 0.34409 0.34881 0.35171 0.35196 0.35244 0.35798 0.37563 0.37847 0.40082 0.42631 0.43404 0.44676 0.44947 0.46451 0.46835 0.48735 0.49509 0.51065 0.52725 0.92349 RFO step: Lambda=-1.66539642D-08. 1 2 3 0.00187939 0.00000173 0.00000000 0.00000093 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.83034 2.66986 2.37303 2.81646 2.80836 2.78698 2.61826 2.71651 1.93237 2.93744 2.91462 2.08200 2.08484 2.11163 2.91433 2.08620 2.08228 2.11569 2.08720 2.91599 2.12399 2.09402 2.91702 2.09143 2.09319 2.09126 2.09110 2.08818 2.69370 2.69741 2.67940 2.86234 2.67218 2.87025 2.66480 2.07167 2.66812 2.07158 2.08474 2.09012 2.08814 2.08386 2.08960 2.09605 2.07028 2.00688 1.86443 2.01094 2.01292 2.19812 2.00635 2.06550 1.93059 1.85553 1.87368 1.83730 1.96579 1.99840 1.83744 1.94217 1.95733 1.95299 1.89591 1.87861 1.80195 1.90619 1.94568 1.91372 1.98945 1.90388 1.78042 1.96670 1.92919 1.92252 1.97638 1.88882 1.96981 1.94379 1.88289 1.89998 1.89909 1.86482 1.95538 1.89284 1.91393 1.92693 1.90927 1.86317 1.93980 1.93980 1.94135 1.87929 1.88059 1.88023 2.16972 1.88565 2.22778 2.10948 2.05131 2.12146 2.05668 2.13103 2.09527 2.07054 2.10754 2.10508 2.11946 2.07140 2.09218 2.10705 2.07978 2.09625 1.93272 1.94225 1.93400 1.89156 1.89903 1.86214 1.93260 1.94477 1.95957 1.88684 1.86699 1.86931 2.09068 2.09610 2.09638 1.37241 -2.92488 -0.77870 0.01239 -3.13786 -0.44295 -2.56209 1.61563 -2.70369 1.46035 -0.64511 0.71027 -1.35058 2.81676 2.96988 0.90903 -1.20682 -1.13710 1.00619 3.04739 2.96035 -1.17955 0.86166 -3.09552 0.03705 -0.13182 3.00074 -1.00084 2.18640 2.32407 -0.77187 1.99378 -2.17733 -0.10579 -0.00363 2.10845 -2.10320 -2.19259 -0.08052 1.99103 -1.62495 2.62308 0.51797 0.42404 -1.61112 2.56696 2.59256 0.55741 -1.54770 -0.68878 1.40337 -2.76209 1.34104 -2.85000 -0.73228 -2.80228 -0.71013 1.40759 -3.10018 -0.96895 1.05951 1.01547 -3.13649 -1.10803 -1.01081 1.12042 -3.13430 -1.03366 1.05909 -3.12910 3.13788 -1.05255 1.04244 1.09250 -3.09792 -1.00294 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-0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00003 -0.00004 0.00007 0.00009 -0.00006 -0.00004 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00006 0.00007 0.00000 -0.00003 0.00003 -0.00004 -0.00001 0.00010 -0.00007 -0.00001 0.00003 -0.00002 0.00004 -0.00002 -0.00092 -0.00068 -0.00086 0.00015 0.00000 -0.00158 -0.00168 -0.00173 -0.00115 -0.00125 -0.00130 0.00058 0.00052 0.00061 0.00017 0.00011 0.00020 0.00006 0.00008 0.00005 0.00058 0.00060 0.00058 0.00046 0.00030 -0.00034 -0.00050 -0.00001 0.00018 0.00082 0.00101 0.00220 0.00230 0.00235 0.00196 0.00207 0.00212 0.00212 0.00223 0.00228 -0.00180 -0.00201 -0.00188 -0.00160 -0.00181 -0.00168 -0.00168 -0.00189 -0.00176 0.00066 0.00059 0.00068 0.00086 0.00079 0.00088 0.00073 0.00066 0.00075 0.00033 0.00034 0.00031 0.00034 0.00035 0.00032 0.00031 0.00032 0.00029 0.00017 0.00019 0.00019 0.00016 0.00018 0.00018 0.00018 0.00021 0.00020 0.00024 0.00011 0.00005 -0.00009 -0.00023 -0.00030 -0.00004 -0.00011 0.00002 0.00003 0.00015 0.00016 -0.00168 -0.00173 -0.00169 -0.00182 -0.00187 -0.00183 -0.00003 0.00004 0.00004 0.00011 -0.00063 -0.00076 -0.00066 -0.00070 -0.00083 -0.00074 -0.00009 -0.00006 -0.00010 -0.00008 0.00009 0.00007 0.00002 0.00000 2.83044 2.66994 2.37303 2.81643 2.80844 2.78705 2.61831 2.71648 1.93239 2.93741 2.91469 2.08201 2.08479 2.11170 2.91433 2.08619 2.08229 2.11570 2.08719 2.91599 2.12400 2.09402 2.91701 2.09144 2.09319 2.09126 2.09110 2.08819 2.69374 2.69741 2.67939 2.86234 2.67218 2.87025 2.66480 2.07166 2.66811 2.07159 2.08474 2.09015 2.08814 2.08388 2.08961 2.09603 2.07028 2.00676 1.86420 2.01086 2.01281 2.19824 2.00619 2.06543 1.93067 1.85564 1.87361 1.83742 1.96575 1.99823 1.83738 1.94225 1.95726 1.95306 1.89585 1.87865 1.80212 1.90625 1.94558 1.91380 1.98934 1.90380 1.78046 1.96659 1.92914 1.92258 1.97640 1.88884 1.96982 1.94376 1.88286 1.90001 1.89910 1.86483 1.95544 1.89282 1.91391 1.92691 1.90926 1.86316 1.93982 1.93981 1.94132 1.87929 1.88058 1.88024 2.16969 1.88561 2.22785 2.10957 2.05125 2.12143 2.05671 2.13102 2.09526 2.07055 2.10753 2.10507 2.11946 2.07138 2.09220 2.10708 2.07977 2.09624 1.93271 1.94219 1.93407 1.89155 1.89900 1.86217 1.93256 1.94475 1.95967 1.88676 1.86698 1.86934 2.09066 2.09614 2.09635 1.37149 -2.92556 -0.77956 0.01254 -3.13786 -0.44452 -2.56377 1.61390 -2.70484 1.45910 -0.64641 0.71085 -1.35006 2.81737 2.97004 0.90914 -1.20662 -1.13705 1.00626 3.04745 2.96093 -1.17895 0.86224 -3.09506 0.03735 -0.13216 3.00025 -1.00085 2.18658 2.32490 -0.77086 1.99597 -2.17503 -0.10344 -0.00167 2.11052 -2.10108 -2.19047 -0.07829 1.99330 -1.62675 2.62107 0.51609 0.42243 -1.61292 2.56528 2.59088 0.55552 -1.54946 -0.68811 1.40396 -2.76141 1.34189 -2.84921 -0.73140 -2.80155 -0.70947 1.40835 -3.09985 -0.96861 1.05982 1.01581 -3.13614 -1.10770 -1.01049 1.12074 -3.13401 -1.03349 1.05929 -3.12891 3.13804 -1.05237 1.04262 1.09269 -3.09772 -1.00273 -3.12664 -0.00671 -0.03274 3.08718 3.11155 -0.03908 0.01613 -3.13450 0.02395 -3.13606 -3.09644 0.02673 -2.84416 -0.73906 1.32996 0.27530 2.38040 -1.83377 0.01016 3.13653 -3.12241 0.00396 -2.98848 -0.88783 1.20917 0.14389 2.24454 -1.94164 0.00126 3.13460 -3.12171 0.01163 -0.01881 3.13104 3.13815 0.00481 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000006 0.007876 0.001879 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.998747e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 5 12 12 6 8 9 12 13 35 6 7 21 22 23 8 24 25 26 27 10 28 29 11 30 31 32 33 34 14 15 16 18 17 19 20 36 20 37 38 39 40 41 42 43 44 1.4978 1.4128 1.2558 1.4904 1.4861 1.4748 1.3855 1.4375 1.0226 1.5544 1.5424 1.1017 1.1033 1.1174 1.5422 1.104 1.1019 1.1196 1.1045 1.5431 1.124 1.1081 1.5436 1.1067 1.1077 1.1066 1.1066 1.105 1.4254 1.4274 1.4179 1.5147 1.4141 1.5189 1.4102 1.0963 1.4119 1.0962 1.1032 1.106 1.105 1.1027 1.1058 1.1092 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 6 8 12 12 13 1 1 1 6 6 7 3 3 3 5 5 22 5 5 5 8 8 24 3 3 3 7 7 26 3 3 3 10 10 28 9 9 9 11 11 30 10 10 10 32 32 33 1 1 2 4 4 14 13 13 16 13 13 17 14 14 20 15 15 20 14 14 14 38 38 39 15 15 15 41 41 42 16 16 17 1 3 3 3 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 12 8 9 9 13 35 35 6 7 21 7 21 21 5 22 23 22 23 23 8 24 25 24 25 25 7 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 32 33 34 33 34 34 2 4 4 14 15 15 16 18 18 17 19 19 20 36 36 20 37 37 38 39 40 39 40 40 41 42 43 42 43 43 17 44 44 114.9858 106.8242 115.2185 115.3321 125.9429 114.9556 118.3446 110.6144 106.3138 107.3542 105.2696 112.6316 114.4997 105.2775 111.2781 112.147 111.8979 108.6278 107.6366 103.2444 109.2164 111.4791 109.648 113.9871 109.0843 102.0103 112.6833 110.5346 110.1521 113.238 108.2215 112.862 111.3712 107.8814 108.861 108.8099 106.8465 112.035 108.4515 109.6601 110.4048 109.393 106.7517 111.1424 111.1422 111.2313 107.6754 107.7497 107.7294 124.3156 108.0399 127.6424 120.8642 117.5315 121.551 117.8393 122.099 120.0502 118.6331 120.7529 120.612 121.436 118.6826 119.873 120.7252 119.1627 120.1063 110.7365 111.2828 110.81 108.3782 108.8064 106.693 110.7297 111.427 112.275 108.1077 106.9708 107.1038 119.7872 120.0977 120.1135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 5 5 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 13 13 35 35 12 12 35 35 1 1 1 7 7 7 21 21 21 1 1 1 6 6 6 21 21 21 5 5 5 24 24 24 25 25 25 3 3 3 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 4 4 15 15 4 4 14 14 13 13 18 18 13 13 13 16 16 16 13 13 19 19 13 13 13 17 17 17 14 14 36 36 15 15 37 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 5 5 5 12 12 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 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 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 20 6 7 21 2 4 5 22 23 5 22 23 7 26 27 7 26 27 10 28 29 10 28 29 1 2 1 2 14 15 14 15 3 22 23 3 22 23 3 22 23 8 24 25 8 24 25 8 24 25 3 26 27 3 26 27 3 26 27 11 30 31 11 30 31 11 30 31 32 33 34 32 33 34 32 33 34 16 18 16 18 17 19 17 19 20 36 20 36 38 39 40 38 39 40 20 37 20 37 41 42 43 41 42 43 17 44 17 44 16 44 16 78.6332 -167.5835 -44.6165 0.7098 -179.7859 -25.3791 -146.797 92.5689 -154.9102 83.6719 -36.9621 40.6953 -77.3826 161.3884 170.1614 52.0834 -69.1456 -65.1512 57.6502 174.6029 169.6154 -67.5832 49.3695 -177.3601 2.1228 -7.553 171.9299 -57.344 125.2715 133.1595 -44.225 114.235 -124.7518 -6.0612 -0.2081 120.8051 -120.5043 -125.6264 -4.6132 114.0774 -93.1028 150.2915 29.6778 24.2956 -92.3102 147.0761 148.5429 31.9372 -88.6766 -39.4639 80.4073 -158.2561 76.8359 -163.293 -41.9564 -160.5586 -40.6874 80.6492 -177.6271 -55.5168 60.7057 58.1821 -179.7076 -63.4852 -57.915 64.1954 -179.5822 -59.2245 60.6817 -179.2843 179.7873 -60.3065 59.7275 62.5958 -177.498 -57.4639 -179.157 -0.3907 -1.8788 176.8875 178.2918 -2.2219 0.9265 -179.5873 1.3711 -179.6849 -177.4216 1.5225 -162.8617 -42.2458 76.2979 15.878 136.4938 -104.9624 0.5836 179.7073 -178.9034 0.2203 -171.1912 -50.8256 69.318 8.2849 128.6505 -111.2059 0.0769 179.6028 -178.8547 0.6711 -1.083 179.3912 179.8015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.18339999999984 AuxInfo=1/0/N:11,18,19,10,20,16,17,7,9,8,6,14,15,5,13,12,4,3,2,1/E:(2,3)(6,7)(12,13)/CRV:5.3,6.3,7.3,12.3,13.3,15.3,16.3,19.1/rA:44OO1NNCCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3s5;s5;s3s7;s3;s9;s10;s1s2s4;s4;s13;s13;s14;s15;s14;s15;s16s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s4;s16;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.286870 0.000000 3.449082 4.281637 0.000000 2.245399 2.340972 5.400100 0.000000 1.420709 2.688300 2.360261 3.562813 0.000000 2.407068 2.824446 1.464579 4.134261 1.527776 0.000000 2.419833 4.195411 2.315616 4.652957 1.526683 2.430604 0.000000 3.264164 4.816703 1.461774 5.358755 2.402856 2.329819 1.520439 0.000000 4.530884 5.113321 1.454991 6.201258 3.669035 2.428310 3.656144 2.426129 0.000000 5.279815 5.206139 2.447346 6.714484 4.383727 2.926461 4.743368 3.770578 1.526672 0.000000 6.576377 6.444879 3.797126 7.824688 5.807846 4.326477 6.095472 4.942193 2.516883 1.520931 0.000000 1.374445 1.224894 4.249119 1.381432 2.376513 2.901938 3.695413 4.412952 5.154500 5.582956 6.812377 0.000000 3.622306 3.005159 6.609871 1.413476 4.861075 5.266786 6.041180 6.698787 7.290880 7.625013 8.630452 2.512232 0.000000 4.462838 3.693133 7.020393 2.419661 5.639896 5.716900 6.816335 7.212013 7.443428 7.678241 8.475266 3.366028 1.387762 0.000000 4.462848 3.693067 7.610612 2.419623 5.639645 6.234534 6.830907 7.689849 8.420322 8.702298 9.784601 3.366193 1.387648 2.415889 0.000000 5.806440 4.792664 8.333726 3.694609 6.958955 7.001179 8.181601 8.589746 8.702847 8.812971 9.525917 4.636835 2.403693 1.394972 2.789765 0.000000 5.806438 4.792565 8.836645 3.694573 6.958733 7.429851 8.193740 8.994688 9.551786 9.718164 10.707523 4.636929 2.403599 2.789696 1.394992 2.415931 0.000000 4.382975 3.903166 6.373055 2.870636 5.445232 5.226375 6.496756 6.583117 6.551745 6.827806 7.451277 3.534407 2.518583 1.494444 3.794874 2.486776 4.283904 0.000000 4.382982 3.902807 7.656183 2.870630 5.444595 6.341181 6.528560 7.627706 8.673608 9.032541 10.264558 3.534644 2.518503 3.794919 1.494475 4.284004 2.486842 5.036585 0.000000 6.372760 5.256729 9.156892 4.188882 7.532127 7.763654 8.790552 9.392911 9.677437 9.767778 10.590121 5.156016 2.775406 2.415905 2.416057 1.394715 1.394888 3.773903 3.774118 0.000000 2.064095 2.677934 3.029227 3.914988 1.096985 2.196275 2.157954 3.243484 4.389487 4.867605 6.360315 2.665403 5.099239 6.020041 5.644967 7.252756 6.944551 6.048725 5.240617 7.654651 0.000000 3.070132 2.676530 2.116075 4.524358 2.163680 1.095133 3.251601 3.265744 2.881438 2.806713 4.247714 3.196632 5.486114 5.925112 6.338597 7.101809 7.450238 5.555347 6.436666 7.786739 2.334622 0.000000 2.437150 2.728756 2.127486 3.703131 2.186044 1.097793 3.095292 2.800855 2.565730 3.058134 4.217598 2.684219 4.736474 4.969015 5.864260 6.254865 6.987245 4.289258 6.214125 7.154483 3.003901 1.782848 0.000000 3.257051 4.773051 2.736766 5.476267 2.158248 3.040522 1.097120 2.149895 4.125808 5.082099 6.482434 4.437516 6.836874 7.699420 7.495387 9.035511 8.862281 7.473006 7.027213 9.553407 2.285087 3.606979 3.914040 0.000000 2.498174 4.627896 3.275209 4.542491 2.202074 3.297888 1.094308 2.178697 4.490949 5.689757 6.971119 3.868022 5.954451 6.787531 6.704327 8.156066 8.086960 6.522702 6.340822 8.728309 2.824511 4.188623 3.735973 1.779063 0.000000 3.253990 4.942834 2.130608 5.090129 2.845408 2.704784 2.160476 1.097590 2.643751 4.087061 5.061964 4.366826 6.398022 6.779526 7.497451 8.161753 8.767224 6.013741 7.585106 9.058850 3.861380 3.762539 2.741583 3.040174 2.403079 0.000000 4.278758 5.861183 2.132494 6.408301 3.349742 3.303336 2.175331 1.094332 2.820698 4.185785 5.230356 5.474255 7.765984 8.292444 8.731503 9.673753 10.052666 7.637257 8.597089 10.474937 4.037603 4.119623 3.835307 2.381052 2.687933 1.783600 0.000000 4.448996 5.113929 2.118449 5.870168 3.912126 2.709282 3.958136 2.698988 1.097826 2.163556 2.744972 5.011359 6.903051 6.908483 8.130890 8.159216 9.217216 5.869334 8.530808 9.229577 4.797284 3.339291 2.395523 4.653514 4.603774 2.449428 3.229777 0.000000 5.356758 6.140295 2.091466 7.149206 4.419811 3.370661 4.062348 2.667141 1.097277 2.147287 2.739197 6.121086 8.292890 8.465007 9.420225 9.742279 10.582827 7.537350 9.613873 10.727481 5.112968 3.833653 3.603626 4.382395 4.845374 2.934645 2.617172 1.765397 0.000000 5.689831 5.557153 2.690815 7.273301 4.593763 3.285542 4.888820 4.056082 2.165382 1.096894 2.145970 6.034354 8.215784 8.393849 9.188906 9.523244 10.230882 7.671521 9.380395 10.382513 4.868905 2.951430 3.723428 4.989983 5.921889 4.617307 4.318557 3.073597 2.494870 0.000000 4.867567 4.400578 2.732786 6.037086 4.128887 2.617982 4.830989 4.107014 2.180264 1.095571 2.123374 4.919270 6.821161 6.828572 7.871201 7.899800 8.816620 6.049030 8.278848 8.829282 4.551709 2.270742 2.587632 5.255229 5.757574 4.357629 4.744780 2.534567 3.071656 1.766081 0.000000 6.538498 6.445935 4.125414 7.574086 5.984016 4.506486 6.311192 5.118097 2.780150 2.169345 1.094699 6.713366 8.307836 8.007942 9.537284 9.025223 10.406111 6.859229 10.148200 10.175060 6.663083 4.576234 4.131108 6.859271 7.076829 5.002578 5.502471 2.555079 3.110160 3.065383 2.479848 0.000000 7.194584 7.304823 4.114608 8.613990 6.335986 4.943144 6.377823 5.096305 2.777662 2.169139 1.094755 7.590401 9.507315 9.396626 10.672944 10.492874 11.649692 8.341040 11.089233 11.567478 6.906134 4.966291 4.940175 6.680184 7.234329 5.248566 5.156468 3.098901 2.546041 2.504286 3.048406 1.774901 0.000000 7.239830 6.790225 4.600084 8.359119 6.461611 4.957102 6.899763 5.861864 3.468167 2.159910 1.094570 7.321138 9.052662 8.849639 10.150937 9.801145 10.990330 7.884505 10.663376 10.830294 6.890636 4.654418 4.873010 7.225671 7.826031 6.048294 6.179242 3.751921 3.739595 2.470273 2.443090 1.771948 1.771679 0.000000 2.325249 3.198878 5.567650 1.016973 3.745208 4.475721 4.538892 5.258469 6.388224 7.105853 8.199320 2.052820 2.061750 2.948393 2.949466 4.205962 4.206726 3.233587 3.235821 4.710713 4.227493 5.057482 4.048332 5.416608 4.200253 4.871551 6.249721 5.990662 7.248483 7.696313 6.547313 7.908416 8.905882 8.836022 0.000000 6.592377 5.560598 8.855240 4.581372 7.700801 7.575549 8.904163 9.163970 9.062281 9.105407 9.659774 5.457931 3.396355 2.165168 3.876473 1.086822 3.394143 2.699656 5.370561 2.144102 8.065977 7.670314 6.736437 9.798607 8.908886 8.669189 10.240177 8.440900 10.092400 9.880256 8.187064 9.069749 10.638116 9.891709 5.050736 0.000000 6.592432 5.560475 9.680515 4.581365 7.700503 8.267257 8.923981 9.828162 10.467881 10.612355 11.647365 5.458115 3.396255 3.876375 2.165206 3.394071 1.086795 5.370431 2.699791 2.144206 7.570336 8.235027 7.909436 9.514308 8.796661 9.659830 10.867509 10.188942 11.494335 11.062614 9.704435 11.392564 12.591393 11.901375 5.051919 4.279431 0.000000 5.446071 4.872862 7.177866 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0.96122 0.07267 0.09893 0.24273 1.17422 0.81413 0.72700 0.61595 0.88745 0.90305 0.90524 0.13482 0.15547 0.19013 1.17429 0.81415 0.73502 0.60035 0.93297 0.86378 0.86176 0.21368 0.09368 0.10482 1.17430 0.81417 0.73631 0.59924 0.92076 0.83066 0.90375 0.18861 0.05571 0.13218 1.17424 0.81424 0.72582 0.59900 0.92030 0.87693 0.88650 0.18367 0.06904 0.14217 1.17421 0.81434 0.72501 0.67391 0.91312 0.89047 0.92093 0.20408 0.15821 0.22076 1.17443 0.81428 0.79765 0.12893 0.84007 0.80791 0.85741 0.12231 0.13293 0.10912 1.17424 0.81382 0.75409 0.34132 0.83233 0.91899 0.87672 0.04821 0.03686 0.16961 1.17436 0.81382 0.76300 0.33592 0.90644 0.90869 0.79275 -0.07535 -0.15641 0.12296 1.17436 0.81382 0.76322 0.33568 0.91408 0.90362 0.78990 -0.13583 -0.09313 0.11976 1.17434 0.81402 0.75198 0.54021 0.90244 0.92667 0.81060 0.09319 0.21475 0.22758 1.17434 0.81402 0.75201 0.54033 0.91268 0.91458 0.81230 0.15129 0.14053 0.24314 1.17415 0.81428 0.72434 0.71364 0.91776 0.91754 0.91981 0.20952 0.21474 0.20984 1.17414 0.81428 0.72432 0.71409 0.94400 0.88284 0.92871 0.24974 0.15781 0.22339 1.17439 0.81409 0.75786 0.50767 0.91946 0.91487 0.78757 0.13959 0.02370 0.18359 0.52185 0.21835 0.51890 0.21868 0.51805 0.27935 0.51653 0.25149 0.51402 0.25638 0.52105 0.29191 0.52162 0.24124 0.52066 0.30573 0.52087 0.26379 0.51654 0.26417 0.52161 0.25158 0.51555 0.27646 0.51584 0.27604 0.51575 0.26309 0.49283 0.18670 0.52086 0.23750 0.52083 0.23734 0.51531 0.25685 0.51263 0.26529 0.51113 0.23338 0.51528 0.25748 0.51103 0.23046 0.51260 0.26559 0.52103 0.24698 0.8761 0.4664 2.6987 2.8754 -112.1106 -113.1685 -122.6922 0.3588 -2.7647 -1.4158 3.8798 2.8219 -6.7018 0.3588 -2.7647 -1.4158 96.4652 16.3073 5.2666 31.0847 1.7656 -7.4120 10.5850 10.6208 0.8112 -11.4247 -8563.6102 -1918.9719 -568.2554 -143.5518 -210.9630 -182.6799 -9.2592 29.4746 14.0055 -1724.3137 -1596.2708 -404.6764 8.4424 18.9385 -13.4955 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:11,18,19,10,20,16,17,7,9,8,6,14,15,5,13,12,4,3,2,1/E:(2,3)(6,7)(12,13)/CRV:5.3,6.3,7.3,12.3,13.3,15.3,16.3,19.1/rA:44OO1NNCCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3s5;s5;s3s7;s3;s9;s10;s1s2s4;s4;s13;s13;s14;s15;s14;s15;s16s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s4;s16;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.360803 0.000000 3.436552 4.664094 0.000000 2.264544 2.371030 5.464691 0.000000 1.497753 2.772021 2.420421 3.644023 0.000000 2.509757 3.220917 1.490405 4.340592 1.554427 0.000000 2.433083 4.258944 2.353877 4.678206 1.542351 2.461279 0.000000 3.149452 5.013738 1.486118 5.289154 2.418080 2.389980 1.542195 0.000000 4.503919 5.590868 1.474808 6.259033 3.747683 2.503883 3.736129 2.501827 0.000000 5.458044 5.976548 2.514846 7.056289 4.573439 3.093369 4.854650 3.863688 1.543076 0.000000 6.734423 7.252457 3.878628 8.153616 6.006040 4.518488 6.227323 5.051979 2.559515 1.543621 0.000000 1.412830 1.255755 4.421312 1.385522 2.454991 3.162496 3.731390 4.444159 5.355449 6.044104 7.277020 0.000000 3.659879 3.001294 6.760792 1.437515 4.947340 5.536590 6.077742 6.696882 7.470368 8.123694 9.147784 2.514816 0.000000 4.461127 3.265904 7.119237 2.490128 5.570610 5.816560 6.864385 7.320919 7.639424 8.063285 8.961017 3.188544 1.425445 0.000000 4.588371 4.126022 7.901039 2.449672 5.922593 6.731645 6.895710 7.656025 8.700464 9.444510 10.499840 3.601626 1.427409 2.489723 0.000000 5.834970 4.494217 8.522130 3.764204 6.941584 7.197691 8.243613 8.736807 9.012072 9.363821 10.202480 4.534697 2.435150 1.417878 2.835020 0.000000 5.933754 5.151018 9.173688 3.741420 7.226051 7.944372 8.271605 9.013533 9.909216 10.554514 11.550629 4.834373 2.443670 2.851089 1.414058 2.441349 0.000000 4.323286 3.034372 6.317047 2.968195 5.181037 5.027379 6.550790 6.774843 6.639353 6.877464 7.673240 3.168553 2.573087 1.514683 3.886765 2.540775 4.364833 0.000000 4.547497 4.677615 7.971241 2.869136 5.883595 6.957444 6.571723 7.464347 8.907368 9.828169 10.961193 3.935222 2.561578 3.879760 1.518872 4.353858 2.548317 5.133227 0.000000 6.460350 5.303903 9.450936 4.256512 7.667418 8.149083 8.868020 9.495243 10.052504 10.523442 11.422853 5.214542 2.819745 2.466674 2.456253 1.410150 1.411908 3.846694 3.849151 0.000000 2.107489 2.510099 3.229020 3.887703 1.101747 2.224435 2.236523 3.370576 4.584567 5.173845 6.669339 2.588485 5.030205 5.636861 5.925948 6.924348 7.164752 5.344107 5.897487 7.598783 0.000000 3.296231 3.289374 2.152180 4.921178 2.216434 1.103251 3.232416 3.303677 2.980065 3.022373 4.498192 3.631777 5.964480 6.081061 7.191917 7.391323 8.317082 5.191820 7.530728 8.406271 2.391267 0.000000 2.466044 3.012786 2.173850 3.830382 2.185067 1.117426 3.210236 2.951388 2.663899 3.231624 4.431216 2.849745 4.934470 5.066755 6.223760 6.446799 7.374979 4.156409 6.618963 7.474810 2.913354 1.792437 0.000000 3.341896 4.816466 2.728668 5.561216 2.172199 2.970021 1.103970 2.177622 4.148864 5.080543 6.508402 4.503579 6.912760 7.680544 7.695658 9.035134 9.051755 7.351915 7.332269 9.650836 2.428956 3.442097 3.928294 0.000000 2.481332 4.566038 3.342679 4.510716 2.199458 3.380578 1.101896 2.230293 4.621720 5.852060 7.162008 3.819700 5.912952 6.886484 6.537939 8.225801 7.943675 6.795445 5.997854 8.693337 2.789624 4.211898 3.937313 1.796773 0.000000 3.021492 5.086493 2.178361 4.891901 2.834945 2.824429 2.195788 1.119574 2.765577 4.256748 5.249800 4.306661 6.287777 6.932408 7.222897 8.335629 8.571270 6.435267 7.036713 9.066413 3.907781 3.881379 2.976459 3.092695 2.481572 0.000000 4.193975 6.077927 2.140090 6.341386 3.398480 3.348806 2.223149 1.104497 2.852696 4.187033 5.241443 5.520785 7.761398 8.417180 8.670490 9.832173 10.044654 7.869215 8.381874 10.568891 4.237424 4.127481 3.973520 2.461750 2.756200 1.801856 0.000000 4.356821 5.484697 2.155569 5.820051 3.972953 2.784008 4.107173 2.859922 1.123970 2.183058 2.784217 5.116523 6.969765 7.082699 8.213892 8.431491 9.380802 6.066744 8.494209 9.483154 4.913647 3.430016 2.487902 4.754078 4.833991 2.672904 3.374347 0.000000 5.243370 6.569815 2.099178 7.095925 4.464501 3.429917 4.083279 2.660543 1.108110 2.170630 2.775073 6.243556 8.364947 8.618473 9.537020 10.002550 10.786795 7.669057 9.627530 11.000559 5.325992 3.935309 3.690656 4.391703 4.890240 2.932321 2.568866 1.792517 0.000000 5.877908 6.353164 2.723284 7.647038 4.763611 3.410010 4.917581 4.067003 2.164942 1.106735 2.190635 6.517000 8.750574 8.750303 10.036796 10.056249 11.174271 7.613917 10.348202 11.186806 5.212707 3.133959 3.854779 4.897548 5.977634 4.702869 4.223436 3.091830 2.511795 0.000000 5.130416 5.246578 2.782330 6.509459 4.329396 2.780740 4.958389 4.219350 2.181308 1.107667 2.178340 5.473959 7.456069 7.267930 8.817871 8.519372 9.851646 6.019812 9.332775 9.724344 4.810765 2.483179 2.751063 5.241204 5.955002 4.568483 4.771096 2.534362 3.089201 1.777203 0.000000 6.665476 7.196169 4.207761 7.852039 6.173559 4.704052 6.479689 5.262524 2.821240 2.199936 1.106648 7.131316 8.773528 8.520074 10.130124 9.721133 11.129868 7.211536 10.658135 10.953371 6.921410 4.827643 4.357005 6.928784 7.325176 5.229743 5.562737 2.583228 3.132035 3.115309 2.550101 0.000000 7.283622 8.056165 4.191642 8.844644 6.508321 5.120124 6.475555 5.171486 2.832698 2.199870 1.106564 7.983431 9.921664 9.835422 11.233618 11.111707 12.340789 8.603920 11.587231 12.291634 7.225277 5.202703 5.146254 6.695542 7.373924 5.382447 5.131268 3.161068 2.592936 2.550084 3.106451 1.786835 0.000000 7.494246 7.728549 4.704834 8.833072 6.709916 5.181010 7.052092 5.987867 3.523816 2.199827 1.105019 7.907888 9.740102 9.431355 11.125120 10.609239 12.111170 8.069036 11.677520 11.883554 7.252259 4.946329 5.107781 7.252054 8.036266 6.259760 6.193542 3.796710 3.794310 2.546951 2.517615 1.786433 1.786134 0.000000 2.297303 3.217172 5.506638 1.022568 3.792035 4.602433 4.516232 5.070862 6.295689 7.281089 8.344119 2.039816 2.123179 3.295255 2.729530 4.481700 4.091224 3.801214 2.702680 4.806017 4.206139 5.353518 4.135993 5.474105 4.152686 4.533652 6.054337 5.813140 7.014203 7.888226 6.872329 8.017663 8.934077 9.119434 0.000000 6.588338 5.077821 8.995386 4.652404 7.590199 7.659610 8.955445 9.355027 9.363855 9.562444 10.297556 5.276164 3.427660 2.168936 3.931264 1.096278 3.434707 2.725182 5.450118 2.174932 7.568635 7.754174 6.854894 9.729917 9.035619 8.971576 10.455513 8.763609 10.387167 10.278370 8.656202 9.781147 11.257946 10.609494 5.410698 0.000000 6.739778 6.080340 10.067571 4.617687 8.043323 8.871502 8.996720 9.808186 10.855050 11.556787 12.576307 5.725352 3.437058 3.947319 2.170720 3.436031 1.096233 5.460935 2.744090 2.178982 7.949453 9.267657 8.352283 9.751539 8.570893 9.357191 10.806166 10.337627 11.698525 12.155941 10.880827 12.161839 13.340857 13.160671 4.829271 4.341884 0.000000 5.382950 4.046398 7.104023 4.025260 6.179303 5.859212 7.550556 7.663750 7.256880 7.345509 7.973329 4.264280 3.463224 2.166703 4.639910 2.640965 4.848295 1.103196 5.995203 4.039462 6.348956 5.943538 4.931543 8.345557 7.839467 7.299724 8.741874 6.626255 8.293453 8.130117 6.440771 7.430586 8.948526 8.271620 4.806784 2.378332 5.921505 0.000000 3.818236 3.137297 5.603851 2.747481 4.718515 4.457536 5.963640 6.001584 5.819312 6.190825 6.928617 2.948030 2.797487 2.175722 4.169506 3.361539 4.868454 1.106042 5.221983 4.554955 5.101257 4.801691 3.472885 6.847748 6.210892 5.556629 7.075063 5.145757 6.804174 7.007948 5.437043 6.403853 7.801725 7.427524 3.383566 3.640233 5.942888 1.791588 0.000000 4.102794 2.365470 5.883654 3.172980 4.693409 4.492058 6.167196 6.487911 6.306649 6.403740 7.319375 2.908734 3.005804 2.168992 4.333506 3.174565 4.893872 1.104998 5.479322 4.433051 4.695903 4.460721 3.764635 6.846404 6.533014 6.330476 7.579127 5.902978 7.379671 7.026563 5.475838 7.000278 8.283285 7.640779 4.114316 3.324323 5.973428 1.795556 1.773830 0.000000 5.600623 5.629599 9.030661 3.952441 6.890950 8.015996 7.532417 8.486296 9.996031 10.916625 12.060984 4.980530 3.468950 4.656219 2.169953 4.854777 2.640775 6.020685 1.102734 4.047833 6.829866 8.558644 7.706406 8.238558 6.901078 8.071837 9.373011 9.593151 10.703934 11.416574 10.411980 11.758941 12.686795 12.770295 3.796757 5.930536 2.376283 6.808533 6.203379 6.376340 0.000000 3.978535 4.171144 7.396605 2.748750 5.173667 6.389565 5.821548 6.871683 8.462373 9.378583 10.610167 3.476309 2.829482 4.199577 2.181010 4.863661 3.330209 5.291485 1.105768 4.529818 5.073818 6.923114 6.214199 6.484046 5.242052 6.582699 7.763001 8.179026 9.166957 9.798661 8.910162 10.414380 11.212654 11.320474 2.638658 5.940628 3.592266 6.258313 5.366854 5.426230 1.787936 0.000000 4.485624 5.099948 7.801939 2.974539 5.901619 6.943768 6.407137 7.155690 8.661798 9.705541 10.768357 4.140640 2.965388 4.295539 2.194183 4.887810 3.241997 5.416581 1.109181 4.479539 6.106161 7.652729 6.563661 7.254187 5.744419 6.597773 8.020834 8.178133 9.299298 10.277740 9.306186 10.414298 11.323142 11.557784 2.441149 5.963126 3.432043 6.274798 5.289247 5.875422 1.777732 1.781696 0.000000 7.551807 6.310523 10.513429 5.352028 8.740135 9.195725 9.956012 10.585214 11.086102 11.505719 12.366052 6.290884 3.915279 3.455423 3.447251 2.176738 2.178491 4.716587 4.725445 1.095547 8.637362 9.409989 8.508166 10.725111 9.779622 10.152332 11.661058 10.501209 12.046452 12.176203 10.674804 11.872124 13.258865 12.785524 5.884006 2.505600 2.511441 4.718799 5.481615 5.295042 4.731460 5.447907 5.363208 0.000000 0.6618985 0.1386715 0.1208137 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= 236 237 237 237 237 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 71368 LenC2= 11983 LenP2D= 37202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.00D-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= 236 236 236 236 236 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -882.405446005104 -882.428836570170 -0.023390565066 -882.724763387212 -0.295926817042 -882.620241756434 0.104521630778 -882.854434347446 -0.234192591011 -882.877147206805 -0.022712859359 -882.877989294349 -0.000842087545 -882.878102821246 -0.000113526897 -882.878123048749 -0.000020227503 -882.878125907720 -0.000002858971 -882.878307598815 -0.000181691095 -882.878308061476 -0.000000462662 -882.878307959022 0.000000102455 -882.878308173373 -0.000000214352 -882.878308183777 -0.000000010404 -882.878308184399 -0.000000000622 -882.878308184423 -0.000000000024 -882.878308184477 -0.000000000053 -882.878308184 18 8.799247058114e+02 -5.198661004558e+03 1.865127342871e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.44681792e-01 1.83513289e-01 1.06175260e+00 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 8 8 7 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 1 1 1 0.018467959 0.016753729 0.035615486 0.001169168 -0.020467100 -0.043884262 -0.011445558 -0.001076052 0.003193357 -0.011558883 0.011709041 0.014692535 -0.014170957 0.005189091 -0.013962713 -0.010789044 0.004580337 -0.022110307 -0.001081095 0.010492088 0.007200424 -0.003723402 0.010483119 -0.001020838 -0.008766934 0.000588312 -0.017237943 -0.003202041 -0.007272097 0.001220197 -0.002995937 -0.004388334 -0.001574980 0.020232795 0.005824401 0.024366780 -0.007887619 -0.001290278 -0.008594821 -0.001942995 -0.023722886 0.008882177 0.014890897 0.017283464 -0.011706889 0.009622390 -0.006249149 -0.000940653 0.010749450 -0.003946369 -0.002143474 -0.004688291 -0.002866831 0.003489124 -0.000710673 0.006185237 -0.001150033 0.009655837 -0.005111337 -0.002712612 0.003481283 -0.001684425 -0.006174724 0.001470803 -0.005221229 -0.002084572 0.008756279 -0.006367756 0.006885900 -0.000917407 0.002935105 -0.002230896 0.005479679 0.003710260 0.001872207 0.004089370 -0.006142362 0.012610651 -0.007005438 -0.000715155 0.001998893 0.008070486 -0.008459311 0.010992061 -0.006193935 0.001832094 0.002407924 -0.001208063 0.006168569 -0.003301645 0.007118289 0.002261536 -0.001924406 0.002641485 -0.004631311 0.005534913 -0.007179878 -0.000360521 0.002833625 -0.001423727 -0.005735669 -0.004486893 -0.007031806 0.004782945 0.003332285 -0.001659458 -0.005667709 0.002661102 0.002754069 0.005156263 -0.002809598 0.002826528 -0.004309229 0.000251332 -0.006527192 0.002548353 0.004573292 -0.007949888 0.000433554 -0.001170813 0.004670511 0.000290669 -0.002113167 -0.006703426 0.003641106 -0.002682083 -0.005269101 0.005963205 0.002845025 0.005885467 -0.003127366 -0.001440969 0.043884262 0.009266470 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -882.903120612695 -882.903156730034 -0.000036117339 -882.903156578827 0.000000151207 -882.903156912246 -0.000000333419 -882.903156935555 -0.000000023309 -882.903156942453 -0.000000006899 -882.903156942822 -0.000000000369 -882.903156942878 -0.000000000056 -882.903156942879 0.000000000000 -882.903156943 9 8.784387319719e+02 -5.134653091782e+03 1.834030403600e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.794651 -18.744894 -14.036840 -13.981779 -10.043740 -9.958868 -9.945421 -9.918126 -9.915801 -9.915513 -9.914801 -9.912530 -9.902365 -9.901298 -9.899428 -9.899277 -9.898336 -9.886584 -9.880701 -9.880576 -1.003093 -0.923171 -0.864407 -0.842252 -0.774086 -0.723373 -0.710994 -0.689263 -0.677134 -0.655991 -0.633366 -0.612306 -0.603700 -0.573839 -0.536411 -0.534065 -0.523399 -0.509843 -0.504661 -0.489560 -0.468010 -0.447321 -0.428929 -0.417871 -0.415429 -0.406295 -0.396016 -0.386205 -0.381185 -0.375631 -0.373258 -0.362723 -0.358630 -0.358497 -0.357636 -0.353199 -0.347716 -0.338121 -0.327813 -0.322233 -0.314537 -0.310616 -0.303800 -0.302973 -0.300694 -0.299687 -0.293041 -0.282977 -0.277186 -0.252156 -0.245474 -0.226072 -0.212066 -0.201500 -0.157113 -0.039802 -0.030316 -0.002560 0.044939 0.064419 0.076645 0.086159 0.089851 0.096247 0.098624 0.101394 0.109861 0.112611 0.116684 0.128016 0.136821 0.138115 0.140313 0.143314 0.145358 0.153071 0.153653 0.154465 0.159063 0.162326 0.166981 0.173032 0.175229 0.181151 0.182229 0.188325 0.192837 0.195277 0.201057 0.204630 0.208928 0.222567 0.226924 0.232719 0.237327 0.239279 0.243241 0.244643 0.249252 0.254853 0.266405 0.269289 0.276701 0.280902 0.285541 0.288842 0.304766 0.306950 0.310069 0.317294 0.322430 0.331093 0.336729 0.349320 0.350309 0.353713 0.359493 0.364570 0.371938 0.378448 0.380607 0.393808 0.395267 0.396308 0.401745 0.406237 0.413749 0.421925 0.424460 0.430553 0.438243 0.441347 0.443232 0.450583 0.459784 0.467183 0.475006 0.483759 0.489678 0.503606 0.524290 0.534752 0.542385 0.563328 0.567466 0.587187 0.617522 0.626987 0.634058 0.640989 0.659041 0.677536 0.698565 0.711845 0.736048 0.764723 0.782756 0.801341 0.812436 0.837787 0.843596 0.849374 0.865040 0.872823 0.901805 0.906775 0.918658 0.932598 0.933510 0.945673 0.947853 0.965092 0.970753 0.989870 0.999554 1.015154 1.018883 1.040066 1.049912 1.067107 1.071216 1.084725 1.087185 1.093739 1.098324 1.103901 1.136517 1.145810 1.156285 1.159598 1.164774 1.176664 1.205245 1.210877 1.214472 1.228711 1.240445 1.262229 1.293514 1.325823 1.339086 1.402768 1.442683 1.483851 1.490507 1.558926 1.724358 1.778601 22.308069 22.405321 22.476554 22.535269 22.556517 22.584691 22.596498 22.605501 22.624534 22.636701 22.649527 22.665267 22.674552 22.685761 22.695688 22.797280 31.505528 31.553036 41.535843 41.558630 29.115982 29.117133 22.045044 22.048774 15.958631 15.959542 15.955680 15.955305 15.958296 15.955427 15.957279 15.958717 15.955661 15.955036 15.955990 15.954960 15.956065 15.958218 15.957782 15.955433 2.401806 2.746845 1.992794 1.715772 1.557446 1.489891 1.492102 1.558976 1.558374 1.495762 1.511586 1.517103 1.530334 1.647888 1.470968 1.469944 1.518826 1.509260 1.466015 1.384528 1.349914 1.153705 1.244615 1.123078 1.298036 1.554082 1.140927 1.723247 1.118214 1.271692 1.392593 1.111853 1.236933 1.139231 1.234730 1.332392 1.219318 1.543903 1.192752 1.331036 1.304755 1.223879 1.216482 1.343228 1.379688 1.385519 1.715040 1.281134 1.210097 1.631558 2.294505 2.447815 1.191828 1.549771 1.660637 1.603457 1.435107 2.270728 1.894380 1.556888 1.398581 1.257863 1.220271 1.408920 1.276299 1.140722 1.313124 1.196814 1.156206 1.451247 1.209465 1.167662 1.704468 1.218993 1.189460 1.210968 1.225108 1.245216 1.140628 1.161166 1.172264 1.114105 1.187842 0.952289 1.229341 1.283548 1.418091 1.263679 1.188719 1.432874 1.873405 1.511582 1.327642 1.531394 1.332011 1.649047 1.291511 1.406241 1.471648 1.327799 1.528557 1.470091 1.551496 1.541231 1.346058 1.810457 1.648202 1.249411 1.709249 1.420444 1.533341 1.633515 1.434447 1.668547 1.765270 1.801730 2.133001 1.653614 2.155217 1.887645 2.303700 1.679432 1.845880 1.853597 1.635628 1.810370 1.947418 2.435475 2.110107 1.956828 1.913811 1.820192 2.345620 2.187909 2.055185 2.262802 2.087334 1.834093 2.369427 2.660523 2.181756 2.163168 1.992568 1.975084 2.101423 2.156625 2.192788 2.254425 2.764934 2.048480 2.652085 2.042342 2.577003 2.466491 2.319544 2.407602 2.376968 2.458557 2.550176 2.734484 2.804260 2.730136 2.907963 2.886711 2.869941 2.914013 2.725389 2.945387 2.946655 2.931822 2.905351 3.100417 3.042675 2.946294 2.892923 2.952259 2.996599 2.554381 2.878306 2.743710 2.671016 2.640077 2.604306 2.638568 2.627491 2.660899 2.620843 2.606360 2.702548 2.716692 2.932601 2.677401 2.767165 2.873735 2.739784 2.679453 2.615404 2.694242 2.689059 2.895419 2.817331 3.161526 2.944632 3.042143 3.727802 4.037543 5.153753 5.170000 57.409965 57.395822 57.407625 57.414267 57.410244 57.406174 57.410332 57.398850 57.398881 57.395231 57.394880 57.376866 57.374298 57.394976 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0.21457 0.51620 0.24650 0.50918 0.28776 0.51163 0.26245 0.51029 0.25977 0.51145 0.30072 0.51715 0.25057 0.51055 0.32115 0.51612 0.27938 0.51226 0.27428 0.51626 0.27120 0.51047 0.28147 0.51077 0.28144 0.51104 0.26933 0.49017 0.18462 0.51635 0.25117 0.51659 0.25096 0.51228 0.26964 0.50824 0.27086 0.50214 0.21305 0.51123 0.25297 0.50699 0.24739 0.50872 0.26700 0.51611 0.25827 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 O O N 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 H H H -0.321634 -0.260374 -0.085888 -0.476487 -0.035986 -0.392465 -0.487081 -0.373803 -0.322627 -0.373372 -0.686559 0.241554 0.131627 0.363373 0.339919 -0.410478 -0.419647 -0.829536 -0.833230 -0.232773 0.269594 0.237302 0.203063 0.225925 0.229934 0.187831 0.232283 0.168298 0.204502 0.213460 0.212540 0.208060 0.207797 0.219628 0.325216 0.232475 0.232443 0.218086 0.220896 0.284809 0.235802 0.245618 0.224287 0.225620 0.00000 4.84743507e-03 4.52655275e-01 9.57295150e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0123 1.1505 2.4332 2.6915 -112.3227 -111.4774 -126.4414 1.9553 0.8589 1.5810 4.4245 5.2697 -9.6942 1.9553 0.8589 1.5810 88.9564 22.4794 19.9048 26.5899 13.1906 18.5911 -6.7136 15.8960 0.6844 6.5399 -9302.2510 -1957.9757 -448.9231 -241.3751 -125.9716 -303.7553 6.3798 -22.7505 -7.6299 -1834.3561 -1787.4162 -403.9742 57.1819 1.0645 -74.6070 0 -882.9031569 5.609E-9 1.19E-5 3.2894778,3.9179235,-7.2074013,1.4537511,0.6386004,1.1754606 C01 [X(C16H24N2O2)] 0.0048474 0.4526553 0.9572951 @ 0.000010263 0.000027290 0.000028026 0.000000002 0.000024816 0.000016140 -0.000008524 -0.000013222 -0.000005314 0.000036277 -0.000009625 0.000042081 -0.000028362 -0.000013572 -0.000004656 -0.000000303 0.000016889 -0.000008255 -0.000004492 -0.000012650 -0.000012009 0.000017186 0.000026588 0.000016149 0.000002052 0.000001851 -0.000003749 -0.000006009 -0.000007462 0.000016190 0.000000394 0.000010362 -0.000004883 -0.000009791 -0.000052504 -0.000049199 -0.000016920 0.000026195 -0.000010375 0.000019975 -0.000013352 -0.000005913 0.000005309 -0.000007114 0.000003666 -0.000006445 -0.000008849 0.000005738 -0.000005264 -0.000004770 -0.000009557 -0.000001182 0.000001467 -0.000003305 -0.000012566 -0.000010379 0.000017239 -0.000001324 -0.000005098 0.000000347 -0.000002571 0.000003881 -0.000005299 0.000004670 0.000000236 0.000000203 0.000002211 -0.000006321 0.000004403 0.000007240 0.000013632 0.000000435 0.000002121 0.000000667 0.000007085 -0.000003218 -0.000001812 0.000001043 -0.000003652 -0.000001305 -0.000004560 0.000002247 0.000001172 0.000003088 -0.000000684 0.000001413 0.000002905 -0.000001715 0.000005214 -0.000003919 0.000000563 0.000001987 -0.000001581 -0.000001547 -0.000002408 0.000002363 -0.000001906 0.000001608 0.000000699 -0.000001664 0.000000479 -0.000004002 -0.000004398 0.000012523 -0.000009807 -0.000002716 -0.000000465 -0.000004051 0.000002623 -0.000001192 0.000000630 -0.000000378 -0.000003967 -0.000009268 0.000000214 -0.000001755 0.000007367 -0.000004400 -0.000003743 -0.000000678 0.000007240 0.000000655 -0.000001610 0.000005780 0.000001430 -0.000007378 0.000001368 0.000000392 -0.000007138 0.000002297 0.000000817 0.000000705 252.18339999999984 AuxInfo=1/0/N:11,18,19,10,20,16,17,7,9,8,6,14,15,5,13,12,4,3,2,1/E:(2,3)(6,7)(12,13)/CRV:5.3,6.3,7.3,12.3,13.3,15.3,16.3,19.1/rA:44OO1NNCCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3s5;s5;s3s7;s3;s9;s10;s1s2s4;s4;s13;s13;s14;s15;s14;s15;s16s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s4;s16;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000035894 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:11,18,19,10,20,16,17,7,9,8,6,14,15,5,13,12,4,3,2,1/E:(2,3)(6,7)(12,13)/CRV:5.3,6.3,7.3,12.3,13.3,15.3,16.3,19.1/rA:44OO1NNCCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3s5;s5;s3s7;s3;s9;s10;s1s2s4;s4;s13;s13;s14;s15;s14;s15;s16s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s4;s16;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2360.inp" -scrdir="/scratch/" chk=000035894-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 000035894 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 16 16 14 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 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000181 0.000049 0.097651 0.026098 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.098818e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1539.2807791391 248 576 248 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:11,18,19,10,20,16,17,7,9,8,6,14,15,5,13,12,4,3,2,1/E:(2,3)(6,7)(12,13)/CRV:5.3,6.3,7.3,12.3,13.3,15.3,16.3,19.1/rA:44OO1NNCCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3s5;s5;s3s7;s3;s9;s10;s1s2s4;s4;s13;s13;s14;s15;s14;s15;s16s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s4;s16;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.360802 0.000000 3.436552 4.664095 0.000000 2.264543 2.371030 5.464692 0.000000 1.497753 2.772022 2.420421 3.644022 0.000000 2.509757 3.220917 1.490405 4.340592 1.554427 0.000000 2.433083 4.258944 2.353877 4.678205 1.542351 2.461279 0.000000 3.149453 5.013739 1.486118 5.289154 2.418080 2.389980 1.542194 0.000000 4.503919 5.590868 1.474808 6.259033 3.747684 2.503883 3.736129 2.501827 0.000000 5.458044 5.976548 2.514846 7.056289 4.573439 3.093369 4.854650 3.863689 1.543076 0.000000 6.734424 7.252458 3.878629 8.153616 6.006040 4.518489 6.227323 5.051980 2.559515 1.543621 0.000000 1.412830 1.255756 4.421312 1.385521 2.454991 3.162496 3.731389 4.444159 5.355449 6.044104 7.277021 0.000000 3.659879 3.001294 6.760792 1.437516 4.947340 5.536589 6.077741 6.696881 7.470368 8.123693 9.147784 2.514816 0.000000 4.461126 3.265904 7.119237 2.490128 5.570610 5.816559 6.864384 7.320919 7.639424 8.063284 8.961017 3.188543 1.425444 0.000000 4.588371 4.126022 7.901039 2.449672 5.922593 6.731644 6.895709 7.656024 8.700464 9.444510 10.499840 3.601626 1.427409 2.489723 0.000000 5.834970 4.494217 8.522131 3.764204 6.941584 7.197691 8.243612 8.736807 9.012072 9.363821 10.202480 4.534696 2.435150 1.417879 2.835020 0.000000 5.933754 5.151018 9.173688 3.741421 7.226052 7.944372 8.271605 9.013533 9.909217 10.554514 11.550630 4.834373 2.443670 2.851088 1.414059 2.441349 0.000000 4.323285 3.034372 6.317047 2.968195 5.181037 5.027378 6.550789 6.774843 6.639352 6.877463 7.673240 3.168553 2.573086 1.514683 3.886765 2.540775 4.364833 0.000000 4.547497 4.677615 7.971242 2.869136 5.883595 6.957443 6.571723 7.464347 8.907368 9.828169 10.961193 3.935222 2.561578 3.879760 1.518873 4.353858 2.548318 5.133227 0.000000 6.460350 5.303904 9.450937 4.256512 7.667419 8.149083 8.868019 9.495243 10.052504 10.523442 11.422854 5.214542 2.819745 2.466675 2.456252 1.410150 1.411907 3.846695 3.849151 0.000000 2.107489 2.510099 3.229020 3.887703 1.101746 2.224435 2.236523 3.370576 4.584567 5.173845 6.669340 2.588485 5.030205 5.636861 5.925948 6.924348 7.164753 5.344106 5.897487 7.598783 0.000000 3.296231 3.289375 2.152180 4.921178 2.216434 1.103251 3.232415 3.303676 2.980064 3.022373 4.498192 3.631777 5.964480 6.081061 7.191917 7.391323 8.317082 5.191820 7.530729 8.406272 2.391267 0.000000 2.466044 3.012786 2.173851 3.830382 2.185068 1.117427 3.210236 2.951388 2.663899 3.231624 4.431216 2.849745 4.934469 5.066754 6.223760 6.446799 7.374979 4.156408 6.618962 7.474810 2.913354 1.792437 0.000000 3.341896 4.816466 2.728667 5.561216 2.172198 2.970020 1.103970 2.177622 4.148864 5.080543 6.508402 4.503579 6.912760 7.680543 7.695658 9.035134 9.051755 7.351915 7.332269 9.650836 2.428956 3.442096 3.928295 0.000000 2.481332 4.566038 3.342680 4.510715 2.199458 3.380578 1.101896 2.230293 4.621721 5.852061 7.162009 3.819700 5.912952 6.886483 6.537938 8.225801 7.943675 6.795445 5.997854 8.693337 2.789624 4.211899 3.937313 1.796773 0.000000 3.021493 5.086494 2.178361 4.891901 2.834945 2.824429 2.195788 1.119574 2.765578 4.256748 5.249800 4.306661 6.287778 6.932409 7.222897 8.335629 8.571270 6.435267 7.036713 9.066413 3.907782 3.881379 2.976460 3.092694 2.481573 0.000000 4.193975 6.077927 2.140089 6.341385 3.398479 3.348806 2.223149 1.104496 2.852696 4.187033 5.241444 5.520785 7.761398 8.417179 8.670490 9.832173 10.044654 7.869214 8.381874 10.568891 4.237424 4.127480 3.973520 2.461749 2.756200 1.801856 0.000000 4.356821 5.484698 2.155570 5.820051 3.972953 2.784008 4.107173 2.859922 1.123970 2.183058 2.784218 5.116524 6.969765 7.082699 8.213892 8.431492 9.380802 6.066744 8.494210 9.483155 4.913647 3.430016 2.487902 4.754078 4.833991 2.672904 3.374346 0.000000 5.243371 6.569816 2.099178 7.095925 4.464502 3.429917 4.083279 2.660543 1.108111 2.170631 2.775074 6.243557 8.364947 8.618473 9.537021 10.002551 10.786796 7.669057 9.627531 11.000560 5.325993 3.935309 3.690657 4.391703 4.890241 2.932321 2.568866 1.792517 0.000000 5.877908 6.353164 2.723284 7.647038 4.763612 3.410010 4.917582 4.067004 2.164942 1.106735 2.190635 6.517000 8.750574 8.750303 10.036796 10.056249 11.174271 7.613917 10.348203 11.186806 5.212708 3.133959 3.854779 4.897548 5.977635 4.702869 4.223437 3.091830 2.511795 0.000000 5.130416 5.246579 2.782330 6.509459 4.329396 2.780741 4.958389 4.219350 2.181308 1.107666 2.178340 5.473960 7.456070 7.267930 8.817871 8.519372 9.851646 6.019812 9.332776 9.724345 4.810765 2.483179 2.751063 5.241204 5.955003 4.568484 4.771096 2.534363 3.089202 1.777204 0.000000 6.665476 7.196170 4.207760 7.852039 6.173560 4.704052 6.479689 5.262524 2.821239 2.199935 1.106648 7.131315 8.773529 8.520074 10.130124 9.721133 11.129868 7.211536 10.658135 10.953372 6.921409 4.827642 4.357005 6.928783 7.325176 5.229743 5.562737 2.583228 3.132035 3.115309 2.550101 0.000000 7.283623 8.056166 4.191642 8.844644 6.508321 5.120124 6.475555 5.171487 2.832698 2.199870 1.106563 7.983431 9.921664 9.835422 11.233618 11.111707 12.340789 8.603920 11.587231 12.291634 7.225277 5.202703 5.146255 6.695542 7.373925 5.382447 5.131268 3.161068 2.592937 2.550084 3.106451 1.786834 0.000000 7.494246 7.728550 4.704834 8.833071 6.709916 5.181010 7.052092 5.987867 3.523816 2.199826 1.105019 7.907888 9.740102 9.431355 11.125120 10.609239 12.111170 8.069035 11.677520 11.883554 7.252259 4.946329 5.107781 7.252053 8.036266 6.259760 6.193542 3.796710 3.794311 2.546950 2.517615 1.786433 1.786134 0.000000 2.297303 3.217172 5.506638 1.022568 3.792035 4.602433 4.516231 5.070862 6.295688 7.281088 8.344119 2.039816 2.123179 3.295255 2.729530 4.481700 4.091225 3.801214 2.702681 4.806018 4.206139 5.353518 4.135992 5.474105 4.152686 4.533652 6.054336 5.813140 7.014203 7.888226 6.872329 8.017663 8.934076 9.119434 0.000000 6.588337 5.077821 8.995385 4.652404 7.590199 7.659610 8.955444 9.355027 9.363854 9.562443 10.297556 5.276164 3.427660 2.168936 3.931264 1.096278 3.434707 2.725182 5.450119 2.174933 7.568634 7.754173 6.854893 9.729917 9.035618 8.971575 10.455512 8.763609 10.387167 10.278370 8.656202 9.781147 11.257945 10.609493 5.410698 0.000000 6.739778 6.080340 10.067572 4.617688 8.043323 8.871502 8.996720 9.808186 10.855050 11.556787 12.576308 5.725352 3.437058 3.947320 2.170720 3.436031 1.096234 5.460936 2.744091 2.178982 7.949453 9.267657 8.352283 9.751539 8.570893 9.357192 10.806166 10.337628 11.698526 12.155941 10.880828 12.161840 13.340857 13.160671 4.829272 4.341885 0.000000 5.382950 4.046398 7.104023 4.025261 6.179303 5.859212 7.550555 7.663749 7.256880 7.345508 7.973329 4.264280 3.463224 2.166703 4.639910 2.640966 4.848295 1.103197 5.995203 4.039462 6.348956 5.943538 4.931542 8.345557 7.839467 7.299725 8.741874 6.626255 8.293454 8.130117 6.440771 7.430586 8.948526 8.271619 4.806784 2.378332 5.921506 0.000000 3.818236 3.137297 5.603851 2.747481 4.718515 4.457535 5.963639 6.001584 5.819312 6.190824 6.928617 2.948029 2.797487 2.175722 4.169506 3.361539 4.868454 1.106043 5.221984 4.554956 5.101257 4.801691 3.472884 6.847748 6.210892 5.556629 7.075062 5.145757 6.804174 7.007948 5.437042 6.403853 7.801724 7.427524 3.383566 3.640233 5.942888 1.791588 0.000000 4.102794 2.365470 5.883655 3.172981 4.693410 4.492058 6.167196 6.487911 6.306649 6.403740 7.319375 2.908734 3.005804 2.168993 4.333507 3.174565 4.893873 1.104998 5.479322 4.433052 4.695903 4.460721 3.764634 6.846404 6.533015 6.330477 7.579126 5.902979 7.379671 7.026563 5.475837 7.000278 8.283285 7.640778 4.114317 3.324323 5.973429 1.795556 1.773831 0.000000 5.600624 5.629599 9.030662 3.952442 6.890950 8.015996 7.532417 8.486296 9.996031 10.916626 12.060984 4.980530 3.468950 4.656219 2.169953 4.854777 2.640775 6.020685 1.102734 4.047832 6.829867 8.558644 7.706406 8.238558 6.901078 8.071837 9.373011 9.593151 10.703935 11.416575 10.411981 11.758942 12.686795 12.770295 3.796758 5.930536 2.376283 6.808533 6.203379 6.376341 0.000000 3.978534 4.171144 7.396605 2.748750 5.173667 6.389564 5.821548 6.871682 8.462372 9.378582 10.610167 3.476308 2.829482 4.199577 2.181010 4.863660 3.330209 5.291485 1.105768 4.529818 5.073817 6.923113 6.214199 6.484045 5.242052 6.582699 7.763000 8.179026 9.166957 9.798661 8.910162 10.414380 11.212653 11.320473 2.638658 5.940628 3.592267 6.258313 5.366854 5.426230 1.787936 0.000000 4.485623 5.099948 7.801939 2.974539 5.901619 6.943767 6.407136 7.155690 8.661798 9.705541 10.768358 4.140639 2.965388 4.295539 2.194183 4.887811 3.241997 5.416581 1.109181 4.479539 6.106161 7.652729 6.563660 7.254187 5.744418 6.597774 8.020833 8.178133 9.299298 10.277740 9.306186 10.414298 11.323142 11.557783 2.441149 5.963126 3.432044 6.274798 5.289247 5.875423 1.777733 1.781696 0.000000 7.551806 6.310523 10.513429 5.352028 8.740136 9.195724 9.956011 10.585214 11.086102 11.505719 12.366052 6.290884 3.915279 3.455423 3.447252 2.176738 2.178491 4.716587 4.725446 1.095547 8.637362 9.409989 8.508165 10.725111 9.779622 10.152332 11.661057 10.501209 12.046453 12.176203 10.674804 11.872124 13.258865 12.785524 5.884006 2.505600 2.511441 4.718799 5.481615 5.295042 4.731460 5.447908 5.363208 0.000000 C16H24N2O2 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 0 252.18339999999984 AuxInfo=1/0/N:11,18,19,10,20,16,17,7,9,8,6,14,15,5,13,12,4,3,2,1/E:(2,3)(6,7)(12,13)/CRV:5.3,6.3,7.3,12.3,13.3,15.3,16.3,19.1/rA:44OO1NNCCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3s5;s5;s3s7;s3;s9;s10;s1s2s4;s4;s13;s13;s14;s15;s14;s15;s16s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s4;s16;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6618985 0.1386715 0.1208137 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= 14196 NPrTT= 71368 LenC2= 11983 LenP2D= 37202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.00D-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= 236 236 236 236 236 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -882.457116482979 -882.421827370034 0.035289112944 -882.727298468666 -0.305471098632 -882.664582559740 0.062715908926 -882.858903973086 -0.194321413346 -882.901935977695 -0.043032004609 -882.902689229089 -0.000753251394 -882.902976975003 -0.000287745913 -882.902995871558 -0.000018896556 -882.902999143530 -0.000003271972 -882.903134740461 -0.000135596931 -882.903135183719 -0.000000443258 -882.903135076218 0.000000107501 -882.903135296792 -0.000000220574 -882.903135314529 -0.000000017737 -882.903135315445 -0.000000000916 -882.903135315521 -0.000000000075 -882.903135315502 0.000000000019 -882.903135316 18 8.784389240368e+02 -5.134653608685e+03 1.834030770194e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604668. IVT= 206542 IEndB= 206542 NGot= 939524096 MDV= 462638429 LenX= 462638429 LenY= 462576484 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= 30876 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484411022. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 3.22D+02 1.02D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 7.65D+01 2.47D+00. 132 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 2.19D-01 4.39D-02. 132 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 4.61D-05 5.82D-04. 69 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 5.01D-09 1.04D-05. 3 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 5.23D-13 8.29D-08. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 3.62D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.18D-14 Solved reduced A of dimension 603 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.562 3.866 199.426 -2.356 10.621 131.294 377.392 14.778 342.754 -8.797 37.556 240.939 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3652.800S Fri May 5 10:22:07 2017 -18.79464 -18.74487 -14.03683 -13.98177 -10.04372 -9.95888 -9.94542 -9.91812 -9.91580 -9.91551 -9.91480 -9.91253 -9.90236 -9.90129 -9.89942 -9.89927 -9.89834 -9.88658 -9.88070 -9.88058 -1.00308 -0.92316 -0.86440 -0.84225 -0.77408 -0.72337 -0.71099 -0.68926 -0.67713 -0.65599 -0.63337 -0.61230 -0.60370 -0.57384 -0.53641 -0.53406 -0.52340 -0.50984 -0.50466 -0.48956 -0.46801 -0.44733 -0.42892 -0.41787 -0.41543 -0.40629 -0.39601 -0.38620 -0.38118 -0.37563 -0.37325 -0.36272 -0.35863 -0.35850 -0.35764 -0.35320 -0.34771 -0.33812 -0.32781 -0.32223 -0.31454 -0.31062 -0.30380 -0.30297 -0.30069 -0.29969 -0.29304 -0.28298 -0.27719 -0.25215 -0.24547 -0.22606 -0.21206 -0.20150 -0.15711 -0.03979 -0.03032 -0.00255 0.04494 0.06442 0.07664 0.08615 0.08985 0.09625 0.09862 0.10140 0.10987 0.11261 0.11668 0.12801 0.13682 0.13812 0.14032 0.14332 0.14536 0.15307 0.15365 0.15447 0.15907 0.16233 0.16698 0.17304 0.17524 0.18115 0.18223 0.18833 0.19284 0.19528 0.20106 0.20463 0.20893 0.22256 0.22693 0.23272 0.23734 0.23928 0.24325 0.24465 0.24925 0.25485 0.26641 0.26930 0.27672 0.28090 0.28554 0.28885 0.30477 0.30693 0.31006 0.31731 0.32243 0.33108 0.33674 0.34931 0.35032 0.35372 0.35949 0.36457 0.37194 0.37845 0.38061 0.39383 0.39527 0.39632 0.40176 0.40625 0.41378 0.42193 0.42447 0.43056 0.43824 0.44136 0.44323 0.45059 0.45980 0.46719 0.47502 0.48379 0.48968 0.50361 0.52430 0.53476 0.54238 0.56333 0.56748 0.58719 0.61752 0.62699 0.63407 0.64102 0.65905 0.67752 0.69857 0.71184 0.73607 0.76473 0.78279 0.80135 0.81246 0.83779 0.84359 0.84939 0.86503 0.87281 0.90181 0.90677 0.91866 0.93260 0.93352 0.94567 0.94784 0.96509 0.97075 0.98987 0.99956 1.01514 1.01887 1.04007 1.04991 1.06711 1.07122 1.08472 1.08718 1.09374 1.09833 1.10391 1.13651 1.14581 1.15628 1.15960 1.16478 1.17666 1.20525 1.21089 1.21448 1.22871 1.24044 1.26223 1.29351 1.32581 1.33908 1.40276 1.44269 1.48385 1.49051 1.55894 1.72437 1.77859 22.30807 22.40533 22.47655 22.53527 22.55652 22.58469 22.59650 22.60550 22.62454 22.63670 22.64953 22.66527 22.67455 22.68576 22.69569 22.79728 31.50554 31.55305 41.53585 41.55865 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 O O N 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 H H H -0.321577 -0.260440 -0.085711 -0.476568 -0.036369 -0.392399 -0.486932 -0.373957 -0.322759 -0.373358 -0.686524 0.241737 0.131828 0.363111 0.340035 -0.410511 -0.419646 -0.829426 -0.833246 -0.232787 0.269649 0.237310 0.203049 0.225927 0.229938 0.187868 0.232298 0.168320 0.204524 0.213467 0.212544 0.208048 0.207783 0.219625 0.325203 0.232487 0.232437 0.218073 0.220879 0.284766 0.235788 0.245616 0.224283 0.225616 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 N N C C C C C C C C C C C C C C C C -0.321577 -0.260440 -0.085711 -0.151364 0.233279 0.047961 -0.031067 0.046209 0.050084 0.052653 -0.051068 0.241737 0.131828 0.363111 0.340035 -0.178025 -0.187208 -0.105708 -0.127559 -0.007171 0.00000 4.25571661e-02 -4.59176700e-01 -9.53179944e-01 2.51561936e+02 3.86597521e+00 1.99426058e+02 -2.35563769e+00 1.06210644e+01 1.31293571e+02 -4.8682 -0.0008 -0.0006 -0.0005 4.6841 7.3221 11.4397 19.5401 40.3651 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.4643 19.3242 40.3496 50.2245 66.6324 79.9130 88.2398 106.1802 124.3028 139.6604 157.8785 174.5394 190.2552 209.9274 222.8628 224.7299 237.2421 289.8144 305.5480 314.7479 317.2949 321.1482 370.5940 391.8487 436.7204 465.1280 513.9211 516.9117 536.2619 543.3008 591.1196 604.3990 653.3940 684.6266 691.4945 716.7466 751.1372 754.3814 777.8191 791.0706 816.8136 864.0232 878.9221 883.1339 897.8947 900.7103 921.0309 939.7830 946.8660 974.5767 983.8601 990.3280 1001.7391 1039.8812 1045.9016 1047.5212 1054.2943 1063.6408 1090.4620 1095.0796 1098.2941 1122.7838 1146.4706 1157.0433 1174.7591 1177.9214 1186.2527 1194.5280 1221.6479 1232.1261 1243.7819 1261.1572 1266.4848 1280.7953 1287.3686 1301.2324 1308.9612 1320.4224 1330.5150 1355.7189 1370.1488 1379.4132 1391.1487 1400.0217 1401.7645 1435.7684 1444.8913 1454.1390 1459.3036 1464.1902 1470.2478 1470.8840 1476.6209 1477.1598 1478.8221 1485.9885 1487.9291 1491.3956 1494.9855 1604.6951 1605.5006 1666.9560 2815.2682 2860.7458 2885.5468 2962.8819 2972.8449 2979.7252 2985.0370 3003.2887 3025.0394 3038.3323 3041.1290 3041.3488 3043.4079 3062.2222 3070.8869 3072.8485 3075.3412 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