Gaussian 09 GINC-KIMIK2068 CBGUSER 000189886 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 306.2108999999998 0 1 AuxInfo=1/0/N:18,19,20,23,24,8,7,15,16,13,10,11,9,21,22,14,17,12,6,5,4,3,1,2/E:(1,2,3)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1/rA:47OOO1NNN2CCC3C3C3CC3C3C3C3C3CCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s4;s8;s9s10;s5;s9;s5s6s13;s10;s11;s3s4s6;s12;s12;s12;s1s15;s2s16s21;s1;s2;s7;s7;s8;s8;s13;s5;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28381.inp" -scrdir="/scratch/" chk=000189886.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000189886 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 15 15 16 16 18 18 18 19 19 19 20 20 20 21 23 23 23 24 24 24 21 23 22 24 17 7 9 17 12 14 30 14 17 8 25 26 10 27 28 11 13 11 15 16 18 19 20 14 29 21 31 22 32 33 34 35 36 37 38 39 40 41 22 42 43 44 45 46 47 1.3677 1.4522 1.3871 1.448 1.2123 1.4911 1.3868 1.4906 1.5111 1.3796 1.017 1.3618 1.3782 1.533 1.1185 1.114 1.5011 1.1134 1.1091 1.4794 1.3823 1.4078 1.3994 1.4084 1.5328 1.5437 1.5329 1.4426 1.0816 1.4006 1.0902 1.3901 1.0899 1.0934 1.0936 1.1043 1.0948 1.0971 1.0947 1.1043 1.0935 1.0936 1.4271 1.095 1.0955 1.0961 1.0939 1.0937 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 21 22 7 7 9 12 12 14 14 4 4 4 8 8 25 7 7 7 10 10 27 4 4 11 8 8 11 9 9 10 5 5 5 18 18 19 9 9 14 5 5 6 10 10 21 11 11 22 3 3 4 12 12 12 33 33 34 12 12 12 36 36 37 12 12 12 39 39 40 1 1 15 2 2 16 1 1 1 42 42 43 2 2 2 45 45 46 1 2 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 24 9 17 17 14 30 30 17 8 25 26 25 26 26 10 27 28 27 28 28 11 13 13 11 15 15 10 16 16 18 19 20 19 20 20 14 29 29 6 13 13 21 31 31 22 32 32 4 6 6 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 15 22 22 16 21 21 42 43 44 43 44 44 45 46 47 46 47 47 118.5195 117.2333 120.2696 118.2026 121.5168 126.1776 116.514 117.3022 121.1465 110.87 108.283 108.7501 111.0595 110.8361 106.9094 110.4988 110.498 109.4718 109.2207 111.6469 105.3941 118.2214 118.9492 122.8212 119.056 120.7196 120.2244 119.5249 120.6865 119.7881 109.6142 105.9463 109.6578 110.0969 111.2949 110.0889 119.5256 120.3972 120.0648 119.8606 118.3152 121.8242 120.1745 121.1699 118.6551 120.2629 119.0676 120.6689 115.9163 127.0554 117.0282 112.3611 111.4055 110.9394 108.177 106.886 106.8006 112.3303 110.0837 112.324 106.6614 108.4508 106.6793 110.9385 112.3689 111.4158 106.886 106.7996 108.1597 112.8258 127.5967 119.5775 125.0467 115.0096 119.9419 109.971 110.0225 101.6963 111.1166 111.8441 111.8084 110.5749 110.3305 101.5578 112.0591 110.9453 110.9075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 21 21 21 24 24 22 22 22 9 9 9 17 17 17 7 7 17 17 7 7 9 9 14 14 14 30 30 30 12 12 30 30 17 17 14 14 4 4 4 25 25 25 26 26 26 7 7 27 27 28 28 4 4 13 13 4 4 11 11 8 8 15 15 8 8 11 11 9 9 10 10 5 5 5 19 19 19 20 20 20 5 5 5 18 18 18 20 20 20 5 5 5 18 18 18 19 19 19 9 9 29 29 10 10 31 31 11 11 32 32 1 1 15 15 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 21 21 21 21 21 21 23 23 23 22 22 24 24 24 7 7 7 7 7 7 9 9 9 9 17 17 17 17 12 12 12 12 12 12 14 14 14 14 14 14 17 17 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 13 13 13 13 11 11 11 11 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 14 14 14 14 21 21 21 21 22 22 22 22 22 22 22 22 15 22 42 43 44 16 21 45 46 47 8 25 26 8 25 26 11 13 11 13 3 6 3 6 18 19 20 18 19 20 6 13 6 13 5 13 3 4 10 27 28 10 27 28 10 27 28 11 15 11 15 11 15 10 16 10 16 14 29 14 29 9 16 9 16 21 31 21 31 22 32 22 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 5 6 5 6 1 22 1 22 2 21 2 21 2 16 2 16 -179.2159 0.7287 61.8091 -60.9021 -179.5371 5.9189 -174.5801 59.5889 -64.9442 177.3962 -36.5371 -158.6087 85.565 142.2687 20.1971 -95.6292 0.1061 179.0943 -178.6594 0.3288 0.3225 -179.8091 179.1127 -1.0189 61.3483 -179.888 -61.111 -119.5842 -0.8205 117.9565 -0.3062 179.6542 -179.3672 0.5933 179.8846 -0.0744 -179.2818 0.8665 51.7686 -69.2279 175.1286 172.2046 51.2081 -64.4354 -69.1078 169.8958 54.2522 -34.0213 146.0821 87.7318 -92.1648 -156.1116 23.9918 20.939 -159.3367 -158.0075 21.7169 0.4923 -178.2264 179.4314 0.7127 -2.196 178.0771 177.7011 -2.0257 -178.8663 0.862 1.2383 -179.0334 -178.476 1.793 1.2476 -178.4834 54.1219 175.6941 -65.4628 -62.0432 59.5291 178.3722 175.6017 -62.826 56.017 61.361 -179.94 -61.2227 179.805 -61.496 57.2213 -57.1306 61.5684 -179.7143 65.4278 -54.1615 -175.7244 -56.0266 -175.6159 62.8212 -178.3863 62.0244 -59.5385 179.3837 -0.6567 -1.8932 178.0664 -179.7343 0.3161 0.5306 -179.419 179.7807 0.3027 -0.4926 -179.9707 -0.5592 178.9693 179.3821 -1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 262 282 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 47 47 47 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= 18145 NPrTT= 92379 LenC2= 14966 LenP2D= 46236. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 2.76D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00328 0.00343 0.00577 0.00608 0.00771 0.00976 0.00996 0.01005 0.01137 0.01207 0.01442 0.01456 0.01679 0.01700 0.01815 0.01851 0.01879 0.01964 0.01981 0.01995 0.02053 0.02084 0.02092 0.02106 0.02117 0.02848 0.03771 0.04489 0.04566 0.05177 0.05345 0.05450 0.05571 0.05589 0.05610 0.05712 0.05765 0.06080 0.06112 0.06374 0.08491 0.08935 0.09127 0.09958 0.09998 0.10589 0.10695 0.11457 0.14999 0.15349 0.15872 0.15929 0.15975 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16009 0.16094 0.16212 0.16377 0.17027 0.19814 0.21442 0.22162 0.22755 0.23330 0.23715 0.24049 0.24836 0.24935 0.24983 0.24999 0.25005 0.25744 0.26575 0.27459 0.27961 0.28211 0.29168 0.29857 0.30794 0.31196 0.31832 0.31854 0.32135 0.32239 0.32361 0.32705 0.33256 0.33317 0.33933 0.34006 0.34023 0.34135 0.34191 0.34214 0.34290 0.34306 0.34369 0.34385 0.34414 0.34419 0.34611 0.34751 0.34929 0.35183 0.35895 0.36147 0.38255 0.38320 0.38830 0.41258 0.41723 0.43747 0.44301 0.44836 0.44999 0.45757 0.46888 0.48537 0.49297 0.49593 0.51121 0.52125 0.59804 0.84962 RFO step: Lambda=-5.85400310D-07. 1 2 3 0.00226478 0.00000637 0.00000000 0.00000309 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2.63479 2.78706 2.66640 2.76452 2.39305 2.80641 2.63139 2.76669 2.83049 2.60698 1.92965 2.55934 2.61684 2.90345 2.08125 2.09424 2.87036 2.09516 2.08697 2.80091 2.63257 2.68878 2.65586 2.68120 2.93161 2.92734 2.93169 2.73144 2.06369 2.67448 2.06877 2.66328 2.06528 2.08916 2.08899 2.08149 2.09215 2.08462 2.09214 2.08145 2.08912 2.08904 2.71197 2.08244 2.08253 2.08055 2.09278 2.09311 2.07877 2.15131 2.05193 2.10123 2.04865 2.13248 2.22575 2.02701 2.03038 2.10204 1.92295 1.85282 1.90534 1.96987 1.92638 1.88405 1.91318 1.90649 1.91250 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0.00011 -0.00046 -0.00017 0.00101 0.00033 0.00087 0.00020 -0.00059 0.00005 -0.00093 -0.00029 2.63467 2.78716 2.66634 2.76478 2.39279 2.80611 2.63125 2.76694 2.83105 2.60718 1.92968 2.55910 2.61712 2.90327 2.08126 2.09420 2.87024 2.09528 2.08700 2.80082 2.63250 2.68883 2.65587 2.68121 2.93133 2.92719 2.93145 2.73156 2.06380 2.67409 2.06886 2.66329 2.06531 2.08920 2.08916 2.08153 2.09223 2.08473 2.09226 2.08151 2.08918 2.08922 2.71213 2.08238 2.08262 2.08061 2.09287 2.09319 2.07875 2.15129 2.05195 2.10141 2.04848 2.13251 2.22601 2.02666 2.03047 2.10201 1.92317 1.85279 1.90554 1.96954 1.92641 1.88399 1.91333 1.90666 1.91228 1.92717 1.93372 1.87009 2.05564 2.06863 2.15863 2.06545 2.13655 2.08118 2.08912 2.11769 2.07620 1.92442 1.84710 1.92420 1.91968 1.92720 1.91976 2.07000 2.10267 2.10903 2.07897 2.06199 2.14219 2.13552 2.10699 2.04067 2.12583 2.07635 2.08052 2.06355 2.16876 2.05086 1.93345 1.91565 1.91671 1.89311 1.90250 1.90196 1.94268 1.91573 1.94173 1.88027 1.90101 1.88034 1.91712 1.93297 1.91625 1.90242 1.90137 1.89323 1.98411 2.23252 2.06647 2.15358 2.04862 2.08093 1.94137 1.94103 1.81138 1.91022 1.92930 1.92910 1.94389 1.94346 1.83386 1.91459 1.91360 1.91281 -3.13982 -0.01196 1.07842 -1.05563 -3.12999 0.01083 -3.12002 1.06107 -1.08213 3.13164 -0.70847 -2.84641 1.40995 2.47495 0.33701 -1.68982 0.05136 -3.11504 -3.13412 -0.01733 -0.02145 3.11817 -3.12043 0.01919 1.07343 -3.13438 -1.05903 -2.07859 -0.00322 2.07213 -0.01060 3.12332 3.14145 -0.00782 -3.14077 0.00887 3.12504 -0.01445 0.95299 -1.16091 3.07855 3.02064 0.90674 -1.13699 -1.15294 3.01634 0.97261 -0.61140 2.53339 1.49008 -1.64831 -2.72406 0.42074 0.34995 -2.81206 -2.76546 0.35572 0.01064 -3.07280 3.12587 0.04242 -0.03670 3.12482 3.10179 -0.01987 -3.13920 0.00011 0.00562 -3.13826 -3.10481 0.07061 0.01651 -3.09125 1.03368 3.12380 -1.06880 -0.99686 1.09326 -3.09934 -3.11881 -1.02869 1.06189 1.06253 -3.14064 -1.06113 3.14104 -1.06213 1.01738 -1.01575 1.06426 -3.13941 1.07698 -1.02537 -3.11572 -1.05384 3.12699 1.03665 3.10744 1.00509 -1.08526 -3.14025 -0.00662 -0.05702 3.07660 -3.14159 0.01232 0.00221 -3.12707 -3.12918 0.00149 -0.02149 3.10917 -0.01169 3.14018 3.11561 -0.01571 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000030 0.009746 0.002264 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.372965e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 15 15 16 16 18 18 18 19 19 19 20 20 20 21 23 23 23 24 24 24 21 23 22 24 17 7 9 17 12 14 30 14 17 8 25 26 10 27 28 11 13 11 15 16 18 19 20 14 29 21 31 22 32 33 34 35 36 37 38 39 40 41 22 42 43 44 45 46 47 1.3943 1.4748 1.411 1.4629 1.2663 1.4851 1.3925 1.4641 1.4978 1.3796 1.0211 1.3543 1.3848 1.5364 1.1014 1.1082 1.5189 1.1087 1.1044 1.4822 1.3931 1.4228 1.4054 1.4188 1.5513 1.5491 1.5514 1.4454 1.0921 1.4153 1.0947 1.4093 1.0929 1.1055 1.1054 1.1015 1.1071 1.1031 1.1071 1.1015 1.1055 1.1055 1.4351 1.102 1.102 1.101 1.1075 1.1076 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 21 22 7 7 9 12 12 14 14 4 4 4 8 8 25 7 7 7 10 10 27 4 4 11 8 8 11 9 9 10 5 5 5 18 18 19 9 9 14 5 5 6 10 10 21 11 11 22 3 3 4 12 12 12 33 33 34 12 12 12 36 36 37 12 12 12 39 39 40 1 1 15 2 2 16 1 1 1 42 42 43 2 2 2 45 45 46 1 2 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 24 9 17 17 14 30 30 17 8 25 26 25 26 26 10 27 28 27 28 28 11 13 13 11 15 15 10 16 16 18 19 20 19 20 20 14 29 29 6 13 13 21 31 31 22 32 32 4 6 6 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 15 22 22 16 21 21 42 43 44 43 44 44 45 46 47 46 47 47 123.2612 117.567 120.3915 117.3789 122.1819 127.5263 116.1389 116.3324 120.4378 110.1768 106.1589 109.168 112.8655 110.3735 107.9483 109.6174 109.234 109.5781 110.403 110.8009 107.1628 117.7856 118.5216 123.6763 118.345 122.4177 119.2371 119.6912 121.3462 118.9528 110.2509 105.8521 110.2347 110.0037 110.4023 110.0035 118.6025 120.4645 120.8442 119.0998 118.1652 122.7338 122.3688 120.7188 116.9122 121.8112 118.9611 119.2 118.2316 124.2574 117.511 110.7839 109.7526 109.7992 108.4696 109.0364 108.9618 111.3066 109.7614 111.2554 107.7288 108.9203 107.7375 109.8299 110.7556 109.7859 109.0316 108.924 108.4755 113.6847 127.9262 118.385 123.386 117.38 119.2316 111.2235 111.2142 103.8007 109.4433 110.5328 110.5333 111.3792 111.3589 105.0679 109.6954 109.6454 109.5888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 23 23 21 21 21 24 24 22 22 22 9 9 9 17 17 17 7 7 17 17 7 7 9 9 14 14 14 30 30 30 12 12 30 30 17 17 14 14 4 4 4 25 25 25 26 26 26 7 7 27 27 28 28 4 4 13 13 4 4 11 11 8 8 15 15 8 8 11 11 9 9 10 10 5 5 5 19 19 19 20 20 20 5 5 5 18 18 18 20 20 20 5 5 5 18 18 18 19 19 19 9 9 29 29 10 10 31 31 11 11 32 32 1 1 15 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 21 21 21 21 21 23 23 23 22 22 24 24 24 7 7 7 7 7 7 9 9 9 9 17 17 17 17 12 12 12 12 12 12 14 14 14 14 14 14 17 17 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 13 13 13 13 11 11 11 11 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 14 14 14 14 21 21 21 21 22 22 22 22 22 22 22 15 22 42 43 44 16 21 45 46 47 8 25 26 8 25 26 11 13 11 13 3 6 3 6 18 19 20 18 19 20 6 13 6 13 5 13 3 4 10 27 28 10 27 28 10 27 28 11 15 11 15 11 15 10 16 10 16 14 29 14 29 9 16 9 16 21 31 21 31 22 32 22 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 5 6 5 6 1 22 1 22 2 21 2 21 2 16 2 -179.631 -0.399 61.7043 -60.5577 -179.4247 0.9341 -178.4887 60.5829 -62.2172 179.2219 -40.6201 -163.1321 80.7394 141.8397 19.3278 -96.8007 2.9548 -178.4667 -179.6261 -1.0476 -1.1993 178.7383 -178.6922 1.2453 61.5055 -179.5609 -60.6361 -119.0828 -0.1493 118.7755 -0.6462 178.9768 179.9431 -0.4339 -179.8802 0.515 178.9875 -0.9459 54.6314 -66.4557 176.4279 173.1047 52.0175 -65.0988 -66.0069 172.9059 55.7896 -35.0483 145.1174 85.3302 -94.5041 -156.109 24.0567 20.0543 -161.098 -158.4448 20.4029 0.5512 -176.0513 179.0399 2.4374 -2.1026 179.022 177.7371 -1.1383 -179.8468 0.0055 0.3203 -179.8274 -177.8991 4.0312 0.9569 -177.1128 59.3087 179.066 -61.1839 -57.0605 62.6967 -177.5531 -178.6485 -58.8913 60.8589 60.9137 -179.915 -60.7651 180.0105 -60.8181 58.3318 -58.1639 61.0074 -179.8426 61.7243 -58.7643 -178.5324 -60.3279 179.1835 59.4154 178.084 57.5953 -62.1728 -179.901 -0.2926 -3.3118 176.2965 -179.9891 0.6995 0.1532 -179.1581 -179.3467 0.066 -1.2815 178.1312 -0.6361 179.9161 178.5644 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2108999999998 AuxInfo=1/0/N:18,19,20,23,24,8,7,15,16,13,10,11,9,21,22,14,17,12,6,5,4,3,1,2/E:(1,2,3)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1/rA:47OOO1NNN2CCC3C3C3CC3C3C3C3C3CCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s4;s8;s9s10;s5;s9;s5s6s13;s10;s11;s3s4s6;s12;s12;s12;s1s15;s2s16s21;s1;s2;s7;s7;s8;s8;s13;s5;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.853184 0.000000 8.556800 8.430852 0.000000 6.389188 6.146386 2.295896 0.000000 8.894818 7.352026 4.689809 4.143781 0.000000 8.484903 7.637383 2.320116 2.447155 2.372468 0.000000 5.991268 6.388771 2.734296 1.491108 5.634480 3.797643 0.000000 4.824522 5.692583 4.081810 2.490413 6.359341 4.855983 1.532997 0.000000 5.649701 4.972914 3.563916 1.386776 3.682586 2.842283 2.496239 2.866458 0.000000 3.611563 4.191800 4.967482 2.863733 6.128990 5.132527 2.492998 1.501092 2.494700 0.000000 4.172437 3.731122 4.755181 2.460142 4.936420 4.320814 2.838044 2.507568 1.479449 1.407817 0.000000 10.380415 8.853719 5.129799 5.204749 1.511135 2.949895 6.657249 7.534418 5.016161 7.481290 6.358101 0.000000 6.532961 5.306422 4.041950 2.385301 2.423267 2.450981 3.757470 4.201641 1.382309 3.745632 2.513258 3.864680 0.000000 7.933961 6.725952 3.530319 2.764804 1.379595 1.361803 4.255160 5.029682 2.440733 4.912825 3.824141 2.578378 1.442565 0.000000 2.306143 3.666331 6.328861 4.256429 7.333636 6.508561 3.735535 2.521476 3.781971 1.399420 2.433886 8.740596 4.919425 6.191430 0.000000 3.737491 2.463880 6.000977 3.724920 5.252939 5.211534 4.199560 3.803660 2.509821 2.436326 1.408422 6.749819 2.981561 4.411946 2.812321 0.000000 7.871236 7.460263 1.212313 1.490589 3.643020 1.378243 2.558524 3.777646 2.511207 4.339152 3.851963 4.327536 2.835730 2.386551 5.736104 5.001915 0.000000 10.904072 9.416581 4.949191 5.385979 2.487623 3.097497 6.744576 7.857336 5.425573 7.899248 6.813884 1.532847 4.460923 3.138294 9.197365 7.266446 4.344165 0.000000 11.134344 9.310808 6.658021 6.530554 2.438938 4.425900 8.012514 8.775155 6.117345 8.544724 7.320327 1.543727 4.819085 3.782798 9.710283 7.465550 5.799915 2.521681 0.000000 10.842268 9.612686 4.943391 5.390598 2.488315 3.099446 6.745064 7.573622 5.427016 7.749632 6.808291 1.532875 4.456475 3.137332 9.049990 7.406073 4.343151 2.531003 2.521581 0.000000 1.367656 2.373657 7.310323 5.092585 7.551084 7.130993 4.850137 3.807076 4.291245 2.427004 2.812208 9.030174 5.174981 6.571193 1.400584 2.439046 6.563331 9.540426 9.821210 9.505723 0.000000 2.507684 1.387094 7.161563 4.870272 6.610189 6.562594 5.031879 4.309259 3.783726 2.808562 2.426770 8.114544 4.357030 5.793219 2.443619 1.390051 6.244765 8.648540 8.767051 8.751599 1.427061 0.000000 1.452224 2.537778 9.716935 7.481269 9.518974 9.409519 7.243628 6.168568 6.577276 4.845424 5.117510 11.027571 7.266167 8.703421 3.656692 4.321990 8.938235 11.582872 11.621204 11.611534 2.424053 2.935317 0.000000 4.297900 1.448013 8.692461 6.481674 6.887571 7.564597 6.998078 6.552832 5.199183 5.085426 4.261627 8.339653 5.181718 6.499733 4.860534 2.854613 7.627056 8.890304 8.602466 9.266278 3.699198 2.420545 3.862637 0.000000 6.932106 7.480345 2.279762 2.126222 6.059047 3.951646 1.118487 2.198491 3.374599 3.468276 3.893746 6.890534 4.490806 4.702419 4.644671 5.279404 2.592135 6.913345 8.332204 6.773105 5.852558 6.112644 8.238286 8.098184 0.000000 5.996689 6.378534 3.200475 2.128896 6.091911 4.300789 1.113973 2.192231 2.974093 2.836080 3.148664 7.110168 4.215162 4.740176 3.895952 4.338553 3.103413 7.002304 8.449555 7.372121 4.910597 5.086180 7.197951 6.964705 1.793530 0.000000 5.271593 6.165354 4.190112 2.832113 6.358866 4.899398 2.187521 1.113438 3.190948 2.143240 3.004484 7.477507 4.358355 5.086847 3.052487 4.280596 3.906543 7.962430 8.702594 7.319546 4.304594 4.804107 6.612065 7.022806 2.493580 3.112555 0.000000 4.826080 6.175891 4.739449 3.444090 7.434368 5.825056 2.171097 1.109084 3.917170 2.170626 3.409632 8.581616 5.276477 6.088975 2.671153 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2108999999998 AuxInfo=1/0/N:18,19,20,23,24,8,7,15,16,13,10,11,9,21,22,14,17,12,6,5,4,3,1,2/E:(1,2,3)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1/rA:47OOO1NNN2CCC3C3C3CC3C3C3C3C3CCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s4;s8;s9s10;s5;s9;s5s6s13;s10;s11;s3s4s6;s12;s12;s12;s1s15;s2s16s21;s1;s2;s7;s7;s8;s8;s13;s5;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.945008 0.000000 8.663333 8.527583 0.000000 6.459437 6.197410 2.345458 0.000000 8.999115 7.411738 4.700110 4.129627 0.000000 8.560298 7.683458 2.344242 2.435997 2.356852 0.000000 6.057761 6.442514 2.753662 1.485089 5.613431 3.775125 0.000000 4.910350 5.779660 4.092630 2.477939 6.355221 4.834405 1.536442 0.000000 5.724203 5.012380 3.623455 1.392472 3.686066 2.845917 2.497366 2.878981 0.000000 3.675790 4.260920 5.010762 2.868439 6.154997 5.138637 2.496967 1.518928 2.512075 0.000000 4.244125 3.780093 4.805745 2.461718 4.958107 4.326266 2.835674 2.526618 1.482179 1.422842 0.000000 10.472687 8.900469 5.140338 5.195118 1.497829 2.950618 6.638239 7.521879 5.018649 7.498986 6.372478 0.000000 6.626452 5.347743 4.101438 2.394205 2.423804 2.457754 3.763574 4.225171 1.393097 3.780928 2.535243 3.861019 0.000000 8.021309 6.773967 3.556977 2.750355 1.379557 1.354345 4.233906 5.021070 2.440877 4.929124 3.835638 2.581471 1.445414 0.000000 2.352090 3.720131 6.379394 4.267221 7.361467 6.517873 3.754095 2.563429 3.795091 1.405423 2.439896 8.759363 4.949072 6.208338 0.000000 3.782827 2.483086 6.073522 3.747508 5.312341 5.247064 4.208391 3.828951 2.529403 2.447872 1.418828 6.799296 3.022496 4.455709 2.796271 0.000000 7.917916 7.488871 1.266347 1.464069 3.632115 1.384772 2.519675 3.734366 2.500822 4.319759 3.834367 4.335095 2.837568 2.377408 5.722534 5.010453 0.000000 11.037993 9.510781 4.961108 5.414266 2.501743 3.125212 6.751453 7.876252 5.468274 7.953920 6.868310 1.551340 4.496858 3.172111 9.254718 7.361539 4.378653 0.000000 11.218562 9.338032 6.673323 6.516748 2.431199 4.426709 7.991339 8.761984 6.109858 8.557512 7.326143 1.549081 4.801301 3.781936 9.721688 7.503363 5.805637 2.539773 0.000000 10.942628 9.675589 4.966814 5.394300 2.501535 3.121359 6.744109 7.566547 5.449292 7.777071 6.837422 1.551385 4.479909 3.165136 9.080319 7.467028 4.372535 2.547835 2.539807 0.000000 1.394269 2.431656 7.399592 5.140905 7.624377 7.182020 4.896665 3.873410 4.340096 2.471430 2.858446 9.092718 5.239844 6.630608 1.415275 2.453816 6.588793 9.646600 9.873401 9.578107 0.000000 2.542293 1.410997 7.257384 4.919878 6.688493 6.618883 5.073382 4.369502 3.829865 2.850973 2.471320 8.181848 4.418195 5.856549 2.448196 1.409348 6.275631 8.763038 8.820862 8.829487 1.435111 0.000000 1.474848 2.761126 9.913727 7.644783 9.752074 9.595372 7.382099 6.312538 6.754717 4.982931 5.289350 11.247604 7.474075 8.909946 3.752267 4.489410 9.083202 11.847967 11.837488 11.830297 2.524833 3.086914 0.000000 4.406591 1.462920 8.761337 6.504803 6.895491 7.571759 7.031064 6.614642 5.202248 5.136634 4.284723 8.334758 5.170194 6.501486 4.905715 2.866132 7.626380 8.948432 8.571243 9.270133 3.763159 2.457964 4.118915 0.000000 7.008199 7.527095 2.232145 2.080590 5.990541 3.879841 1.101352 2.211035 3.350213 3.475952 3.880269 6.822682 4.464685 4.637641 4.677468 5.274942 2.507856 6.855061 8.266241 6.730463 5.903876 6.148012 8.375776 8.111883 0.000000 6.016031 6.380556 3.238996 2.124716 6.054423 4.280766 1.108223 2.185036 2.941728 2.798793 3.099351 7.085665 4.188316 4.703041 3.870748 4.297996 3.077333 7.011681 8.416901 7.373313 4.909235 5.077497 7.288693 6.962943 1.787003 0.000000 5.388133 6.261695 4.159053 2.774912 6.315758 4.831587 2.170766 1.108710 3.175811 2.170385 3.016217 7.419322 4.353474 5.039905 3.122605 4.302626 3.821069 7.930689 8.647197 7.263047 4.391274 4.871529 6.779027 7.070938 2.499061 3.092930 0.000000 4.901094 6.261929 4.737017 3.430945 7.423871 5.798174 2.171975 1.104376 3.923178 2.172141 3.418891 8.563175 5.293707 6.074305 2.708560 4.592324 4.598168 8.837243 9.832986 8.584245 4.108300 4.885409 6.358359 7.244677 2.583220 2.490223 1.780875 0.000000 6.442149 4.770933 5.192373 3.391396 2.671774 3.435653 4.655417 4.883437 2.162398 4.143960 2.784392 4.167399 1.092059 2.213685 5.096720 2.749824 3.927949 4.969880 4.777729 4.921946 5.102482 4.068384 7.106770 4.397146 5.442750 5.029758 4.997234 5.937580 0.000000 8.785281 6.941379 5.570303 4.659976 1.021128 3.257282 6.130689 6.706802 3.925284 6.283845 4.987099 2.152629 2.540288 2.048321 7.368492 5.072363 4.422748 3.229426 2.439200 3.227296 7.446524 6.382985 9.404245 6.282532 6.639235 6.540805 6.684226 7.790659 2.344593 0.000000 2.489090 4.574951 6.844363 4.933970 8.300849 7.276039 4.143613 2.799780 4.686872 2.178433 3.440595 9.659073 5.911796 7.098852 1.094745 3.890619 6.350891 10.130397 10.680748 9.880096 2.145700 3.425719 3.962936 5.861438 4.910600 4.251359 3.285584 2.524802 6.129801 8.364672 0.000000 4.691955 2.728295 6.286867 4.073993 4.727877 5.088448 4.823461 4.694526 2.737733 3.434417 2.170067 6.212083 2.719071 4.098305 3.888671 1.092901 5.126999 6.786856 6.759747 7.047401 3.442981 2.164157 5.178807 2.508981 5.855119 4.888715 5.121344 5.536028 2.159671 4.344937 4.982930 0.000000 10.924088 9.205553 5.496317 5.676083 2.760825 3.648553 7.003075 8.129280 5.576479 8.048174 6.875404 2.201369 4.570486 3.457827 9.282669 7.202944 4.825340 1.105536 2.769368 3.515700 9.549977 8.572133 11.639556 8.533759 7.234834 7.119070 8.309774 9.078398 4.915057 3.245937 10.207531 6.526892 0.000000 12.129005 10.601261 5.659234 6.388143 3.457006 4.027418 7.684817 8.842109 6.524916 8.997631 7.944043 2.188107 5.563916 4.201742 10.316246 8.458366 5.241823 1.105444 2.799680 2.777318 10.736381 9.860761 12.946354 10.010924 7.687782 7.961148 8.847542 9.786321 6.023148 4.132807 11.171551 7.878656 1.794032 0.000000 10.661505 9.388033 3.969014 4.706335 2.759078 2.453091 5.942078 7.170301 5.003545 7.403763 6.444955 2.185750 4.270596 2.924610 8.748250 7.112730 3.539287 1.101476 3.497295 2.792531 9.271617 8.515616 11.572268 8.977831 5.948614 6.183166 7.257337 8.073995 4.957100 3.660386 9.558328 6.676846 1.797171 1.796262 0.000000 11.030338 9.139074 7.089509 6.724953 2.695739 4.813237 8.201574 8.797469 6.191832 8.525607 7.306721 2.207191 4.854657 4.020533 9.625001 7.414626 6.150501 3.515200 1.107118 2.786275 9.722764 8.669677 11.605503 8.376582 8.516355 8.722038 8.584620 9.892030 4.676286 2.450708 10.581771 6.683265 3.796843 3.814057 4.360655 0.000000 12.296977 10.438626 7.241294 7.367212 3.402955 5.126774 8.819012 9.660605 7.083008 9.548841 8.351439 2.184513 5.817185 4.688994 10.747818 8.582056 6.508560 2.782615 1.103136 2.784209 10.944681 9.910770 12.934829 9.660552 8.998964 9.247373 9.516558 10.717305 5.860067 3.531485 11.686489 7.849681 3.110100 2.587455 3.798475 1.785054 0.000000 11.094443 9.012868 7.085489 6.734243 2.693724 4.813551 8.203832 8.985405 6.201195 8.637666 7.324505 2.206541 4.863139 4.022327 9.739078 7.336738 6.152027 2.786807 1.107115 3.514838 9.767672 8.618910 11.615269 8.122354 8.584627 8.506478 8.990612 10.046135 4.709108 2.449835 10.745218 6.486758 2.556926 3.156452 3.789007 1.801746 1.785151 0.000000 10.569146 9.564930 3.977856 4.688513 2.763644 2.451946 5.938601 6.830056 4.989252 7.217825 6.418768 2.186171 4.259431 2.922804 8.568307 7.230782 3.535326 2.788645 3.497708 1.101458 9.207013 8.592578 11.561856 9.310231 5.806538 6.600257 6.516938 7.798215 4.915635 3.663747 9.296089 6.952298 3.808858 3.125995 2.580305 3.791453 3.797691 4.360558 0.000000 10.749577 9.488421 5.497256 5.634350 2.755826 3.635230 6.981712 7.598262 5.535753 7.736679 6.813609 2.201035 4.533966 3.439430 8.973123 7.378940 4.807406 3.515526 2.773225 1.105517 9.422315 8.680356 11.600557 9.097691 7.022176 7.711694 7.176951 8.642283 4.824655 3.238723 9.768144 6.977492 4.371308 3.791211 3.809236 2.560478 3.118899 3.798653 1.797088 0.000000 12.043174 10.749153 5.670908 6.375301 3.457076 4.029232 7.682989 8.570753 6.511425 8.844009 7.919163 2.188594 5.551506 4.198698 10.161942 8.551125 5.242077 2.782126 2.795839 1.105470 10.675932 9.920373 12.930448 10.298692 7.582261 8.286542 8.257166 9.562246 5.983426 4.129537 10.947235 8.104468 3.792694 2.553091 3.139283 3.148672 2.584820 3.811861 1.795846 1.794104 0.000000 2.136876 2.534592 10.017235 7.752869 9.731227 9.639650 7.538983 6.647442 6.833009 5.268056 5.408182 11.221649 7.498782 8.925563 4.156067 4.477852 9.167592 11.720432 11.777946 11.933122 2.870638 3.112621 1.101980 3.736718 8.574833 7.306004 7.243954 6.718839 7.108591 9.360367 4.490166 5.035997 11.414911 12.824270 11.465419 11.618162 12.873667 11.461035 11.693336 11.779087 13.019473 0.000000 2.136796 2.536918 10.135901 7.820975 9.536306 9.602495 7.732185 6.648549 6.806741 5.264403 5.395335 11.030053 7.364182 8.806200 4.155520 4.465199 9.219543 11.750871 11.507839 11.600552 2.863197 3.102450 1.102025 3.751975 8.734076 7.756690 6.983671 6.836180 6.868298 9.102033 4.497074 5.034325 11.556259 12.836533 11.561606 11.186358 12.608677 11.293775 11.414891 11.284925 12.698531 1.799252 0.000000 2.040103 3.857997 10.696769 8.480616 10.782247 10.525832 8.080879 6.923697 7.680588 5.715723 6.201249 12.274189 8.473602 9.899688 4.380722 5.516702 9.935674 12.871557 12.895028 12.806003 3.355030 4.131862 1.100979 5.189750 9.022545 7.977202 7.365927 6.820931 8.149156 10.459874 4.330483 6.255049 12.685260 13.969058 12.559183 12.651508 13.990146 12.695508 12.499022 12.562607 13.909041 1.810413 1.810456 0.000000 4.894495 2.132551 8.354727 6.192861 6.525888 7.164635 6.759383 6.568851 4.946473 5.159054 4.187724 7.928029 4.880436 6.132299 5.105487 2.848949 7.239794 8.373995 8.201555 8.979941 4.114815 2.776574 4.749926 1.107453 7.837698 6.564370 7.139367 7.209618 4.192692 5.962613 6.099206 2.302452 7.868139 9.437121 8.388843 8.144571 9.271026 7.671449 9.008603 8.935444 9.978618 4.206425 4.588735 5.818561 0.000000 4.915254 2.132434 8.536791 6.317479 6.249713 7.146687 7.017114 6.612634 4.946236 5.195074 4.208317 7.671481 4.699118 5.983992 5.140891 2.859036 7.343232 8.436103 7.816347 8.554135 4.137112 2.787960 4.756875 1.107626 8.055442 7.104837 6.916965 7.362324 3.791084 5.559432 6.140377 2.319411 8.087827 9.472413 8.544926 7.520346 8.907081 7.422393 8.670667 8.291957 9.576098 4.578132 4.219847 5.825957 1.811103 0.000000 4.842612 2.046195 9.856662 7.601066 7.856461 8.643416 8.091540 7.624599 6.302252 6.125188 5.356269 9.265362 6.239251 7.544524 5.742770 3.939329 8.722489 9.884732 9.388487 10.238837 4.477578 3.334493 4.214515 1.100037 9.178433 7.987995 8.081915 8.197147 5.421679 7.180302 6.620184 3.602781 9.416998 10.929186 9.967955 9.161207 10.464421 8.878884 10.331330 10.039403 11.249287 3.729750 3.757936 5.195435 1.804348 1.803861 0.000000 0.4286616 0.1150055 0.0939123 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= 276 277 277 278 278 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18145 NPrTT= 92379 LenC2= 14897 LenP2D= 45961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 2.81D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 275 276 276 277 277 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1087.74729769656 -1087.89602983116 -0.148732134599 -1088.01525685867 -0.119227027509 -1085.30692807267 2.708328786003 -1087.94895663554 -2.642028562871 -1088.14432436929 -0.195367733754 -1088.21821708358 -0.073892714289 -1088.22569627852 -0.007479194936 -1088.22770497180 -0.002008693281 -1088.22778861285 -0.000083641046 -1088.22779404535 -0.000005432501 -1088.22784888128 -0.000054835929 -1088.22785683181 -0.000007950530 -1088.22785464331 0.000002188497 -1088.22785725780 -0.000002614491 -1088.22785733197 -0.000000074172 -1088.22785733361 -0.000000001637 -1088.22785733381 -0.000000000200 -1088.22785733384 -0.000000000033 -1088.22785733382 0.000000000027 -1088.22785733 20 1.083807538476e+03 -6.644861700763e+03 2.419155638245e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267464 IEndB= 267464 NGot= 402653184 MDV= 402484443 LenX= 402484443 LenY= 402402206 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.81439221e+00 2.85176661e+00 -2.29545897e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006380216 -0.001733542 -0.000854187 -0.002179664 0.007708206 0.002332114 -0.031368668 -0.066311379 0.013566270 0.000431562 0.000569604 -0.004889886 -0.008079016 -0.007040521 0.001590679 -0.004087428 0.009650025 -0.002025571 -0.007779091 -0.007974023 0.002556686 -0.003554302 -0.008289067 -0.006336040 0.004786314 -0.007361042 0.001447010 0.004989581 -0.007803872 0.000348620 -0.010729112 -0.000896533 0.002992693 0.010459322 0.005460721 -0.001547728 -0.009447844 0.005058152 0.001037214 0.002365730 -0.007139360 0.002073334 -0.008608978 0.001539625 0.001843591 -0.006035951 0.002843677 -0.000405551 0.036169958 0.056032405 -0.011479649 -0.000066174 -0.012966661 0.006333457 -0.003497821 -0.001210429 0.000395849 -0.000504084 -0.014343588 -0.001398897 -0.009326470 -0.011631202 -0.002542878 0.008984779 -0.007257339 -0.003521723 0.017532540 -0.004305152 -0.003576071 0.013184635 0.002560031 -0.002097053 0.002062161 0.011091612 0.002058400 0.000145618 0.000539745 -0.003417106 -0.002764606 -0.000211693 0.002820096 -0.000989406 0.002953517 0.001357861 0.002798754 0.006294205 -0.002672432 0.001884626 0.002427603 -0.000506256 0.002039455 -0.001198345 -0.000077272 0.000470528 0.001857721 0.001496617 0.003372041 0.006989693 0.003696456 -0.008287086 0.002891548 -0.001396563 0.001616993 0.001073176 -0.002933033 0.003628729 0.001000373 -0.007482081 -0.004578490 -0.001374297 0.000465104 0.004367542 0.003486647 0.006265300 0.001900362 0.001916252 0.002217094 0.002846717 0.005142390 -0.006197300 -0.008152716 0.003276686 0.001143768 0.004168512 0.003958171 0.001610539 0.003882051 0.004105430 -0.000620683 0.006253448 0.004638640 0.000232183 -0.005475188 0.001570568 0.006695812 -0.007127073 0.005152206 -0.003023056 -0.004083006 0.007259418 0.002424269 0.066311379 0.009941169 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1088.24309146993 -1088.24315762107 -0.000066151143 -1088.24315237554 0.000005245535 -1088.24316139523 -0.000009019693 -1088.24342773690 -0.000266341673 -1088.24343305517 -0.000005318268 -1088.24342989938 0.000003155793 -1088.24343352341 -0.000003624031 -1088.24343365946 -0.000000136050 -1088.24343366119 -0.000000001727 -1088.24343366139 -0.000000000203 -1088.24343366145 -0.000000000063 -1088.24343366140 0.000000000049 -1088.24343366 13 1.082990771601e+03 -6.611557612655e+03 2.402944376934e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267464 IEndB= 267464 NGot= 402653184 MDV= 402484443 LenX= 402484443 LenY= 402402206 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808912 -18.800472 -18.706604 -14.042411 -14.018927 -13.968603 -9.998783 -9.981340 -9.981091 -9.981023 -9.968618 -9.967699 -9.949428 -9.948484 -9.930719 -9.927629 -9.925099 -9.922517 -9.911242 -9.910680 -9.905246 -9.891840 -9.867630 -9.867616 -0.988110 -0.968852 -0.939795 -0.881100 -0.867564 -0.807994 -0.791860 -0.734913 -0.726278 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0.253455 0.258020 0.266856 0.270398 0.279141 0.284549 0.287335 0.292596 0.295712 0.299364 0.301067 0.307835 0.310895 0.316265 0.326011 0.332825 0.338323 0.342485 0.349049 0.357944 0.367085 0.373088 0.373831 0.376795 0.379677 0.389503 0.390691 0.393691 0.395779 0.406355 0.412871 0.418107 0.420946 0.423210 0.429240 0.432574 0.435346 0.441718 0.455746 0.459598 0.473197 0.489234 0.492444 0.501109 0.505586 0.520761 0.537878 0.541725 0.550256 0.562852 0.568549 0.572085 0.586536 0.596331 0.611198 0.618641 0.646462 0.663996 0.678077 0.696474 0.704392 0.725960 0.732532 0.745188 0.750401 0.763081 0.793769 0.794073 0.803107 0.807526 0.829382 0.833678 0.847246 0.859643 0.871711 0.883696 0.903909 0.907901 0.928562 0.943177 0.951247 0.956248 0.967005 0.976451 0.978774 0.993736 1.007837 1.016813 1.023221 1.030881 1.034332 1.039167 1.062893 1.072639 1.077899 1.083867 1.086382 1.103273 1.110087 1.123505 1.141996 1.145449 1.151245 1.160297 1.174923 1.197479 1.205023 1.218379 1.239806 1.244968 1.267514 1.271654 1.274920 1.297751 1.325239 1.337733 1.368586 1.383980 1.426813 1.474177 1.494667 1.587265 1.713086 1.765620 1.785981 22.274107 22.454569 22.476646 22.500713 22.518418 22.522713 22.530655 22.569203 22.599556 22.636913 22.640100 22.643722 22.660252 22.663390 22.710995 22.724542 22.750404 22.805465 31.522432 31.539068 31.595020 41.543741 41.550866 41.584392 29.116490 29.116550 29.117628 22.044983 22.045314 22.044472 15.958427 15.956375 15.956379 15.955634 15.954478 15.958312 15.958315 15.962683 15.957676 15.952326 15.953769 15.952686 15.952972 15.956006 15.952341 15.955864 15.955773 15.956244 2.484819 2.615001 2.189947 2.073610 1.973948 1.875464 1.671100 1.633907 1.626355 1.606826 1.687763 1.659613 1.645453 1.648684 1.342460 1.337331 1.633476 1.710904 1.659921 1.562394 1.639282 1.502525 1.536899 1.583355 1.480231 1.446079 1.420320 1.604775 1.172966 1.329378 1.286007 1.241441 1.194760 1.364422 1.377534 1.115574 1.290418 1.256131 1.294094 1.084653 1.272579 1.180079 1.206618 1.178706 1.445183 1.923203 1.390251 1.419722 1.757995 1.277781 1.284891 1.405227 1.687287 1.745334 1.278903 1.309021 2.181603 1.537595 1.496862 1.945221 1.833044 1.982584 2.383662 1.820521 1.682184 1.578504 1.943017 1.883444 1.980156 1.955553 1.257340 1.183841 1.993292 1.571835 1.278919 1.245661 1.374407 1.673733 1.805892 1.304352 1.073258 1.493577 1.556554 1.312756 1.168834 1.670044 1.363589 1.523427 1.888575 1.582304 1.095196 1.145819 1.083426 1.565210 1.196911 0.960367 1.191550 1.177565 1.366717 1.472994 1.539517 1.300993 1.248415 2.021010 1.966914 1.150308 1.664033 1.419766 1.346606 1.696310 1.251613 1.517302 1.439144 1.546638 1.513959 1.505177 1.583671 1.554689 1.669477 1.663660 1.804394 1.766570 1.630262 1.363190 1.815627 1.669707 1.366047 1.635122 1.565383 2.124112 1.929934 1.790324 2.279943 2.088061 1.711960 1.787499 1.885751 1.900510 1.517562 1.885885 1.703295 2.320521 2.172381 1.774789 2.194421 2.377512 2.168928 2.166627 1.897243 2.215101 1.869607 2.525060 1.721108 1.853115 1.991863 2.085912 2.050951 1.980244 2.456020 2.758231 1.868655 2.654341 2.086349 2.317759 1.879248 2.587659 3.098494 2.545383 2.574862 2.245005 2.204417 2.156047 2.398664 2.374388 2.278764 2.404628 2.305054 2.690579 2.436458 2.391377 2.669029 2.724371 2.716121 2.707934 2.637161 2.621959 2.804090 2.876656 2.886551 2.858234 2.824465 2.745923 2.886456 2.747697 2.712724 3.167931 2.806603 3.017876 2.773518 2.834944 2.806717 2.581922 2.621106 2.769624 2.646897 2.736649 2.623602 2.582643 2.765745 2.711957 2.747109 2.765507 2.798769 2.704636 2.696994 2.851617 2.919561 2.760800 2.875107 2.781691 2.986808 2.853213 2.899170 2.598101 2.890174 2.838707 2.936675 3.031504 2.979693 2.960145 2.868962 3.097224 4.055803 3.906128 4.101162 5.161177 5.379024 5.411718 57.409096 57.396330 57.406067 57.391860 57.405678 57.409464 57.405322 57.407537 57.407352 57.398219 57.391833 57.398953 57.385903 57.384981 57.395367 57.401530 57.395701 57.385273 80.072992 80.070633 80.071841 105.843140 105.839987 105.845097 1.082990771601D+03 PT7382.700S 2017-10-24T02:09:11.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.243006 -0.290834 -0.220640 -0.299658 -0.448847 -0.065476 -0.387172 -0.586808 0.373608 0.462599 0.209926 0.350600 -0.521931 0.210216 -0.604006 -0.516723 -0.017800 -0.726907 -0.778572 -0.726370 0.193741 0.195821 -0.502162 -0.536435 0.266746 0.233159 0.235120 0.235167 0.214000 0.298376 0.270508 0.247867 0.207828 0.207947 0.289192 0.221224 0.233679 0.220754 0.289292 0.208338 0.207769 0.232563 0.235578 0.223319 0.231084 0.224402 0.242923 0.00000 -13.96860 -9.99878 -9.98134 -9.98109 -9.98102 -9.96862 -9.96770 -9.94943 -9.94848 -9.93072 -9.92763 -9.92510 -9.92252 -9.91124 -9.91068 -9.90525 -9.89184 -9.86763 -9.86762 -0.98811 -0.96885 -0.93980 -0.88110 -0.86756 -0.80799 -0.79186 -0.73491 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0.31089 0.31626 0.32601 0.33283 0.33832 0.34248 0.34905 0.35794 0.36708 0.37309 0.37383 0.37680 0.37968 0.38950 0.39069 0.39369 0.39578 0.40636 0.41287 0.41811 0.42095 0.42321 0.42924 0.43257 0.43535 0.44172 0.45575 0.45960 0.47320 0.48923 0.49244 0.50111 0.50559 0.52076 0.53788 0.54173 0.55026 0.56285 0.56855 0.57208 0.58654 0.59633 0.61120 0.61864 0.64646 0.66400 0.67808 0.69647 0.70439 0.72596 0.73253 0.74519 0.75040 0.76308 0.79377 0.79407 0.80311 0.80753 0.82938 0.83368 0.84725 0.85964 0.87171 0.88370 0.90391 0.90790 0.92856 0.94318 0.95125 0.95625 0.96701 0.97645 0.97877 0.99374 1.00784 1.01681 1.02322 1.03088 1.03433 1.03917 1.06289 1.07264 1.07790 1.08387 1.08638 1.10327 1.11009 1.12351 1.14200 1.14545 1.15125 1.16030 1.17492 1.19748 1.20502 1.21838 1.23981 1.24497 1.26751 1.27165 1.27492 1.29775 1.32524 1.33773 1.36859 1.38398 1.42681 1.47418 1.49467 1.58727 1.71309 1.76562 1.78598 22.27411 22.45457 22.47665 22.50071 22.51842 22.52271 22.53065 22.56920 22.59956 22.63691 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1S|2S|46 H 1S|2S|47 H 1S|2S 1.13230 0.85941 0.94258 0.89630 0.98316 1.15363 1.29852 0.18792 0.34235 0.47261 1.13231 0.85939 0.94078 0.90832 1.16880 0.96501 1.30104 0.36983 0.16860 0.46953 1.13251 0.85921 0.97165 0.85295 1.26881 1.05997 1.05443 0.42352 0.24923 0.39478 1.15924 0.83095 0.82431 0.75074 0.97213 0.96628 1.12858 0.13726 0.10720 0.40626 1.15915 0.83109 0.81764 0.76392 0.95776 0.96970 1.17761 0.12782 0.14482 0.49094 1.15961 0.83040 0.87255 0.73768 1.13394 0.89965 0.93906 0.29915 -0.13624 0.32158 1.17429 0.81423 0.73206 0.63876 0.87486 0.84266 0.92556 0.07577 0.14466 0.17296 1.17422 0.81418 0.72021 0.67645 0.89492 0.88885 0.90890 0.16750 0.15291 0.18305 1.17439 0.81380 0.76539 0.34471 0.92928 0.86397 0.77493 -0.10716 -0.11814 0.18323 1.17436 0.81383 0.75205 0.40014 0.91762 0.89933 0.77452 -0.16856 -0.19028 0.16758 1.17425 0.81376 0.74180 0.49493 0.88954 0.91918 0.82601 -0.08691 -0.17788 0.19390 1.17448 0.81407 0.74149 0.44406 0.72881 0.88696 0.89795 0.02424 -0.04415 0.01495 1.17416 0.81407 0.73024 0.56737 0.88890 0.91934 0.87169 0.04604 0.20686 0.29602 1.17442 0.81405 0.77559 0.26837 0.91234 0.86755 0.76766 0.07932 -0.03944 0.17633 1.17431 0.81398 0.74490 0.58548 0.92616 0.91274 0.80177 0.15586 0.23533 0.25278 1.17427 0.81392 0.74088 0.58249 0.90439 0.93144 0.81208 0.11456 0.16906 0.27897 1.17449 0.81427 0.78726 0.23721 0.81805 0.89002 0.78749 0.26445 0.06119 0.17685 1.17425 0.81428 0.72449 0.70229 0.90986 0.94479 0.85590 0.19492 0.24416 0.13380 1.17426 0.81424 0.72412 0.71676 0.92428 0.86614 0.91685 0.26250 0.14529 0.21562 1.17425 0.81428 0.72441 0.70242 0.90663 0.92826 0.87572 0.19253 0.21781 0.16267 1.17442 0.81392 0.77044 0.33647 0.76444 0.94718 0.82489 -0.02266 -0.01610 0.19220 1.17439 0.81391 0.76265 0.34119 0.91144 0.78356 0.85354 0.03493 -0.07776 0.21111 1.17437 0.81427 0.75244 0.67763 0.83462 0.81355 0.97728 0.13460 0.11066 0.20367 1.17435 0.81430 0.74814 0.68781 0.91203 0.77254 0.94907 0.18578 0.11310 0.17894 0.50458 0.21716 0.51202 0.25144 0.50823 0.25493 0.51172 0.25156 0.51500 0.26975 0.50031 0.20016 0.51111 0.22335 0.51645 0.23789 0.51113 0.29090 0.51082 0.28753 0.50434 0.20690 0.51026 0.27435 0.50980 0.25876 0.51031 0.27523 0.50440 0.20718 0.51107 0.29008 0.51081 0.28758 0.51230 0.25402 0.51233 0.25457 0.51382 0.25871 0.51133 0.26161 0.51173 0.26605 0.51278 0.24137 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.268787 -0.283606 -0.267052 -0.282945 -0.440459 -0.057384 -0.395814 -0.581175 0.375593 0.459417 0.211410 0.317132 -0.514699 0.203798 -0.603321 -0.522041 -0.011259 -0.698744 -0.760043 -0.698982 0.214800 0.191043 -0.493087 -0.536067 0.278260 0.236538 0.236845 0.236720 0.215250 0.299529 0.265535 0.245656 0.197968 0.201653 0.288761 0.215394 0.231438 0.214458 0.288427 0.198853 0.201615 0.233679 0.233105 0.227462 0.227062 0.222223 0.245844 0.00000 1.99269597e+00 2.96681683e+00 -2.81905334e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0649 7.5409 -0.7165 9.1122 -139.1443 -134.1290 -145.2454 -13.6110 5.4921 4.2362 0.3619 5.3772 -5.7392 -13.6110 5.4921 4.2362 103.5766 93.2275 17.5233 84.9632 137.3546 -7.1974 8.2718 11.0628 -4.3302 -4.1115 -10345.0788 -2928.4488 -449.6157 203.1737 169.2544 72.1276 68.0093 170.7376 2.0224 -2406.0735 -2018.9296 -572.0727 28.4200 105.1353 72.1048 0 -1088.2434337 5.293E-9 5.608E-5 0.2690945,3.9978468,-4.2669413,-10.1194733,4.0832616,3.1495189 C01 [X(C18H23N3O3)] 1.992696 2.9668168 -0.2819053 @ -0.000023541 -0.000051959 0.000114687 0.000086111 -0.000094215 0.000095394 0.000027286 0.000021451 -0.000019887 0.000282374 0.000032151 -0.000009790 0.000112615 0.000060029 -0.000023016 0.000065786 0.000081263 0.000015026 -0.000056178 0.000098086 0.000007996 -0.000054672 0.000057976 -0.000003413 -0.000079230 -0.000060297 0.000014536 0.000064947 -0.000043532 0.000018027 -0.000019949 -0.000024201 0.000045179 -0.000129609 -0.000050300 0.000016093 0.000012178 0.000021606 -0.000041127 -0.000020221 -0.000183362 0.000090190 0.000097637 0.000141071 -0.000007536 -0.000056387 -0.000002517 0.000011872 -0.000147351 -0.000054040 -0.000014407 -0.000008313 -0.000026627 -0.000090757 -0.000000542 -0.000038667 -0.000000276 -0.000015670 -0.000001818 0.000086010 -0.000128917 -0.000181874 -0.000123436 0.000014519 0.000057116 -0.000029977 -0.000011198 0.000047828 -0.000005971 -0.000004513 0.000103975 -0.000035640 0.000002288 0.000001905 -0.000010231 0.000003450 -0.000022016 -0.000012748 0.000002048 -0.000029561 -0.000016554 0.000008076 -0.000002115 0.000021305 0.000002291 0.000028744 -0.000008035 -0.000023404 0.000023159 -0.000017363 0.000012166 -0.000026598 -0.000009553 0.000001642 0.000009007 -0.000005481 0.000022004 0.000006176 0.000023021 -0.000048099 0.000038860 0.000002198 0.000030672 0.000018971 0.000037854 0.000021180 0.000005309 -0.000025391 -0.000026560 -0.000001160 0.000001115 0.000020168 0.000014606 0.000028550 0.000040121 0.000002484 -0.000034020 0.000015299 -0.000000250 -0.000026968 -0.000048618 0.000032354 -0.000005129 0.000004267 0.000002076 -0.000015463 -0.000006902 0.000020777 -0.000015978 0.000009920 -0.000021335 -0.000022014 -0.000007884 0.000000854 0.000029931 -0.000033507 -0.000008270 -0.000022734 -0.000007780 -0.000003119 -0.000006088 306.2108999999998 AuxInfo=1/0/N:18,19,20,23,24,8,7,15,16,13,10,11,9,21,22,14,17,12,6,5,4,3,1,2/E:(1,2,3)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1/rA:47OOO1NNN2CCC3C3C3CC3C3C3C3C3CCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s4;s8;s9s10;s5;s9;s5s6s13;s10;s11;s3s4s6;s12;s12;s12;s1s15;s2s16s21;s1;s2;s7;s7;s8;s8;s13;s5;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000189886 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C18H23N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2108999999998 0 1 AuxInfo=1/0/N:18,19,20,23,24,8,7,15,16,13,10,11,9,21,22,14,17,12,6,5,4,3,1,2/E:(1,2,3)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1/rA:47OOO1NNN2CCC3C3C3CC3C3C3C3C3CCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s4;s8;s9s10;s5;s9;s5s6s13;s10;s11;s3s4s6;s12;s12;s12;s1s15;s2s16s21;s1;s2;s7;s7;s8;s8;s13;s5;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28301.inp" -scrdir="/scratch/" chk=000189886-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000189886 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000307 0.000066 0.105546 0.024685 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.119322e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2037.3789837396 286 668 286 88 88 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2108999999998 AuxInfo=1/0/N:18,19,20,23,24,8,7,15,16,13,10,11,9,21,22,14,17,12,6,5,4,3,1,2/E:(1,2,3)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1/rA:47OOO1NNN2CCC3C3C3CC3C3C3C3C3CCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s4;s8;s9s10;s5;s9;s5s6s13;s10;s11;s3s4s6;s12;s12;s12;s1s15;s2s16s21;s1;s2;s7;s7;s8;s8;s13;s5;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.945008 0.000000 8.663333 8.527584 0.000000 6.459437 6.197410 2.345458 0.000000 8.999115 7.411738 4.700110 4.129627 0.000000 8.560298 7.683459 2.344242 2.435996 2.356852 0.000000 6.057761 6.442515 2.753662 1.485089 5.613431 3.775124 0.000000 4.910350 5.779661 4.092630 2.477940 6.355222 4.834405 1.536442 0.000000 5.724204 5.012381 3.623455 1.392472 3.686066 2.845916 2.497366 2.878981 0.000000 3.675790 4.260920 5.010763 2.868440 6.154997 5.138637 2.496968 1.518928 2.512075 0.000000 4.244125 3.780093 4.805746 2.461719 4.958107 4.326266 2.835675 2.526619 1.482180 1.422841 0.000000 10.472687 8.900469 5.140338 5.195117 1.497829 2.950619 6.638239 7.521880 5.018648 7.498986 6.372478 0.000000 6.626452 5.347743 4.101438 2.394205 2.423804 2.457754 3.763575 4.225171 1.393097 3.780928 2.535243 3.861018 0.000000 8.021310 6.773968 3.556977 2.750355 1.379556 1.354345 4.233906 5.021071 2.440878 4.929124 3.835639 2.581470 1.445415 0.000000 2.352089 3.720132 6.379394 4.267222 7.361467 6.517873 3.754095 2.563429 3.795091 1.405423 2.439896 8.759364 4.949072 6.208339 0.000000 3.782826 2.483087 6.073523 3.747508 5.312341 5.247065 4.208391 3.828951 2.529403 2.447871 1.418827 6.799296 3.022496 4.455710 2.796271 0.000000 7.917915 7.488871 1.266347 1.464068 3.632115 1.384771 2.519675 3.734366 2.500821 4.319759 3.834368 4.335095 2.837568 2.377408 5.722534 5.010453 0.000000 11.037993 9.510781 4.961108 5.414266 2.501743 3.125212 6.751453 7.876252 5.468274 7.953919 6.868311 1.551340 4.496858 3.172111 9.254718 7.361539 4.378654 0.000000 11.218562 9.338032 6.673323 6.516748 2.431199 4.426709 7.991339 8.761984 6.109858 8.557512 7.326143 1.549080 4.801301 3.781935 9.721688 7.503363 5.805637 2.539773 0.000000 10.942628 9.675589 4.966815 5.394300 2.501535 3.121360 6.744109 7.566548 5.449292 7.777071 6.837422 1.551386 4.479909 3.165136 9.080319 7.467028 4.372535 2.547835 2.539807 0.000000 1.394269 2.431656 7.399592 5.140905 7.624376 7.182020 4.896665 3.873411 4.340096 2.471430 2.858446 9.092717 5.239844 6.630609 1.415275 2.453815 6.588792 9.646600 9.873401 9.578108 0.000000 2.542294 1.410997 7.257385 4.919878 6.688493 6.618882 5.073382 4.369502 3.829865 2.850973 2.471319 8.181847 4.418195 5.856550 2.448197 1.409347 6.275630 8.763037 8.820861 8.829486 1.435111 0.000000 1.474848 2.761126 9.913727 7.644783 9.752073 9.595372 7.382100 6.312538 6.754718 4.982931 5.289349 11.247604 7.474075 8.909947 3.752267 4.489410 9.083202 11.847968 11.837489 11.830297 2.524833 3.086914 0.000000 4.406592 1.462920 8.761337 6.504803 6.895491 7.571760 7.031065 6.614643 5.202248 5.136633 4.284723 8.334758 5.170194 6.501487 4.905715 2.866132 7.626380 8.948432 8.571243 9.270133 3.763158 2.457964 4.118915 0.000000 7.008198 7.527095 2.232146 2.080590 5.990541 3.879841 1.101352 2.211035 3.350213 3.475952 3.880270 6.822682 4.464686 4.637642 4.677469 5.274942 2.507857 6.855062 8.266242 6.730463 5.903877 6.148012 8.375776 8.111884 0.000000 6.016031 6.380557 3.238995 2.124716 6.054423 4.280765 1.108224 2.185036 2.941728 2.798793 3.099352 7.085665 4.188316 4.703041 3.870748 4.297996 3.077332 7.011680 8.416901 7.373313 4.909235 5.077497 7.288693 6.962943 1.787003 0.000000 5.388132 6.261695 4.159053 2.774912 6.315758 4.831587 2.170766 1.108710 3.175811 2.170386 3.016217 7.419322 4.353475 5.039905 3.122605 4.302625 3.821068 7.930689 8.647197 7.263047 4.391274 4.871529 6.779027 7.070938 2.499061 3.092929 0.000000 4.901094 6.261930 4.737017 3.430945 7.423871 5.798174 2.171975 1.104376 3.923178 2.172142 3.418891 8.563175 5.293707 6.074306 2.708561 4.592324 4.598168 8.837243 9.832986 8.584245 4.108301 4.885410 6.358359 7.244677 2.583220 2.490222 1.780875 0.000000 6.442149 4.770934 5.192373 3.391396 2.671773 3.435653 4.655417 4.883438 2.162398 4.143960 2.784392 4.167398 1.092058 2.213685 5.096720 2.749824 3.927948 4.969879 4.777729 4.921945 5.102482 4.068384 7.106770 4.397147 5.442750 5.029758 4.997233 5.937581 0.000000 8.785282 6.941379 5.570304 4.659976 1.021128 3.257283 6.130690 6.706803 3.925285 6.283846 4.987099 2.152628 2.540288 2.048322 7.368492 5.072364 4.422748 3.229426 2.439200 3.227296 7.446525 6.382985 9.404246 6.282532 6.639235 6.540805 6.684227 7.790660 2.344593 0.000000 2.489089 4.574952 6.844363 4.933970 8.300849 7.276039 4.143614 2.799780 4.686872 2.178434 3.440595 9.659073 5.911796 7.098853 1.094745 3.890618 6.350891 10.130398 10.680748 9.880097 2.145701 3.425720 3.962935 5.861438 4.910600 4.251359 3.285584 2.524803 6.129801 8.364673 0.000000 4.691955 2.728296 6.286867 4.073992 4.727877 5.088448 4.823461 4.694527 2.737734 3.434417 2.170067 6.212082 2.719071 4.098305 3.888672 1.092902 5.126998 6.786856 6.759746 7.047401 3.442981 2.164157 5.178808 2.508982 5.855119 4.888715 5.121344 5.536029 2.159671 4.344937 4.982930 0.000000 10.924089 9.205553 5.496317 5.676083 2.760826 3.648553 7.003075 8.129281 5.576479 8.048174 6.875405 2.201368 4.570486 3.457826 9.282669 7.202945 4.825340 1.105536 2.769368 3.515700 9.549977 8.572133 11.639556 8.533759 7.234834 7.119070 8.309774 9.078398 4.915057 3.245937 10.207531 6.526892 0.000000 12.129005 10.601262 5.659234 6.388143 3.457007 4.027418 7.684818 8.842110 6.524916 8.997631 7.944043 2.188107 5.563916 4.201742 10.316247 8.458367 5.241824 1.105444 2.799680 2.777318 10.736381 9.860761 12.946354 10.010924 7.687782 7.961148 8.847542 9.786321 6.023148 4.132808 11.171552 7.878656 1.794032 0.000000 10.661504 9.388033 3.969013 4.706334 2.759078 2.453090 5.942077 7.170301 5.003544 7.403762 6.444955 2.185750 4.270596 2.924609 8.748250 7.112730 3.539286 1.101476 3.497295 2.792531 9.271616 8.515615 11.572268 8.977831 5.948614 6.183165 7.257336 8.073994 4.957100 3.660386 9.558328 6.676845 1.797171 1.796262 0.000000 11.030339 9.139074 7.089510 6.724953 2.695739 4.813238 8.201575 8.797470 6.191832 8.525607 7.306721 2.207191 4.854658 4.020533 9.625001 7.414627 6.150502 3.515200 1.107117 2.786275 9.722764 8.669676 11.605503 8.376582 8.516356 8.722038 8.584620 9.892031 4.676286 2.450708 10.581772 6.683265 3.796843 3.814057 4.360655 0.000000 12.296977 10.438626 7.241294 7.367211 3.402955 5.126774 8.819012 9.660606 7.083008 9.548841 8.351439 2.184513 5.817185 4.688994 10.747818 8.582056 6.508560 2.782615 1.103136 2.784209 10.944681 9.910770 12.934829 9.660553 8.998964 9.247373 9.516558 10.717305 5.860067 3.531484 11.686489 7.849681 3.110100 2.587455 3.798475 1.785054 0.000000 11.094443 9.012868 7.085489 6.734242 2.693724 4.813552 8.203833 8.985406 6.201195 8.637666 7.324505 2.206540 4.863139 4.022326 9.739079 7.336739 6.152027 2.786807 1.107115 3.514837 9.767672 8.618910 11.615270 8.122355 8.584627 8.506478 8.990612 10.046135 4.709108 2.449834 10.745219 6.486758 2.556925 3.156452 3.789006 1.801746 1.785150 0.000000 10.569146 9.564930 3.977856 4.688513 2.763643 2.451946 5.938601 6.830057 4.989252 7.217825 6.418768 2.186171 4.259432 2.922804 8.568307 7.230782 3.535326 2.788644 3.497707 1.101458 9.207013 8.592578 11.561857 9.310232 5.806538 6.600257 6.516938 7.798215 4.915635 3.663746 9.296090 6.952298 3.808858 3.125995 2.580305 3.791453 3.797691 4.360557 0.000000 10.749577 9.488421 5.497256 5.634349 2.755827 3.635231 6.981712 7.598262 5.535753 7.736679 6.813609 2.201036 4.533966 3.439430 8.973124 7.378940 4.807406 3.515526 2.773225 1.105517 9.422315 8.680355 11.600557 9.097692 7.022177 7.711694 7.176951 8.642283 4.824654 3.238723 9.768144 6.977492 4.371308 3.791211 3.809236 2.560479 3.118899 3.798653 1.797088 0.000000 12.043174 10.749154 5.670908 6.375301 3.457076 4.029232 7.682989 8.570754 6.511425 8.844009 7.919164 2.188594 5.551507 4.198698 10.161942 8.551126 5.242077 2.782126 2.795839 1.105470 10.675933 9.920373 12.930448 10.298693 7.582261 8.286542 8.257166 9.562247 5.983426 4.129537 10.947236 8.104467 3.792694 2.553091 3.139283 3.148672 2.584820 3.811861 1.795846 1.794104 0.000000 2.136877 2.534591 10.017235 7.752869 9.731226 9.639649 7.538984 6.647442 6.833008 5.268055 5.408181 11.221648 7.498781 8.925563 4.156067 4.477852 9.167592 11.720431 11.777946 11.933122 2.870638 3.112621 1.101979 3.736717 8.574833 7.306004 7.243954 6.718840 7.108591 9.360367 4.490166 5.035997 11.414911 12.824270 11.465418 11.618162 12.873666 11.461035 11.693335 11.779087 13.019473 0.000000 2.136796 2.536917 10.135901 7.820975 9.536305 9.602495 7.732186 6.648549 6.806741 5.264403 5.395334 11.030053 7.364181 8.806200 4.155520 4.465198 9.219542 11.750871 11.507838 11.600552 2.863196 3.102450 1.102026 3.751974 8.734076 7.756690 6.983671 6.836181 6.868298 9.102033 4.497074 5.034325 11.556259 12.836532 11.561605 11.186358 12.608677 11.293775 11.414891 11.284925 12.698531 1.799252 0.000000 2.040102 3.857996 10.696769 8.480616 10.782246 10.525832 8.080879 6.923696 7.680588 5.715723 6.201248 12.274188 8.473602 9.899688 4.380721 5.516701 9.935673 12.871557 12.895028 12.806003 3.355030 4.131862 1.100979 5.189750 9.022544 7.977202 7.365927 6.820932 8.149156 10.459874 4.330482 6.255049 12.685259 13.969058 12.559183 12.651508 13.990146 12.695508 12.499021 12.562607 13.909041 1.810414 1.810456 0.000000 4.894496 2.132552 8.354727 6.192861 6.525888 7.164634 6.759384 6.568852 4.946473 5.159054 4.187724 7.928028 4.880436 6.132299 5.105487 2.848950 7.239793 8.373994 8.201554 8.979940 4.114815 2.776574 4.749927 1.107453 7.837698 6.564371 7.139367 7.209619 4.192692 5.962613 6.099207 2.302452 7.868138 9.437121 8.388842 8.144570 9.271026 7.671449 9.008603 8.935444 9.978618 4.206425 4.588735 5.818561 0.000000 4.915254 2.132434 8.536791 6.317479 6.249713 7.146688 7.017114 6.612635 4.946237 5.195073 4.208316 7.671481 4.699118 5.983992 5.140891 2.859036 7.343231 8.436103 7.816347 8.554135 4.137111 2.787959 4.756875 1.107627 8.055442 7.104837 6.916965 7.362324 3.791084 5.559432 6.140377 2.319412 8.087827 9.472414 8.544925 7.520347 8.907082 7.422394 8.670667 8.291958 9.576099 4.578131 4.219846 5.825957 1.811104 0.000000 4.842612 2.046195 9.856663 7.601066 7.856461 8.643416 8.091540 7.624599 6.302253 6.125187 5.356268 9.265362 6.239250 7.544524 5.742770 3.939329 8.722489 9.884731 9.388486 10.238837 4.477577 3.334493 4.214515 1.100036 9.178433 7.987996 8.081915 8.197147 5.421679 7.180302 6.620184 3.602781 9.416998 10.929186 9.967955 9.161208 10.464421 8.878884 10.331330 10.039403 11.249287 3.729750 3.757935 5.195434 1.804348 1.803861 0.000000 C18H23N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2108999999998 AuxInfo=1/0/N:18,19,20,23,24,8,7,15,16,13,10,11,9,21,22,14,17,12,6,5,4,3,1,2/E:(1,2,3)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1/rA:47OOO1NNN2CCC3C3C3CC3C3C3C3C3CCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s4;s8;s9s10;s5;s9;s5s6s13;s10;s11;s3s4s6;s12;s12;s12;s1s15;s2s16s21;s1;s2;s7;s7;s8;s8;s13;s5;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4286616 0.1150055 0.0939123 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= 18145 NPrTT= 92379 LenC2= 14897 LenP2D= 45961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 2.81D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 275 276 276 277 277 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1087.76924447938 -1087.80680329167 -0.037558812283 -1087.64175823025 0.165045061418 -1087.84937463053 -0.207616400286 -1088.18620879259 -0.336834162054 -1088.21463223919 -0.028423446600 -1088.23923270965 -0.024600470461 -1088.24149925328 -0.002266543627 -1088.24303086678 -0.001531613506 -1088.24314390277 -0.000113035989 -1088.24318025853 -0.000036355757 -1088.24318336487 -0.000003106338 -1088.24341414239 -0.000230777520 -1088.24342039367 -0.000006251287 -1088.24341699972 0.000003393956 -1088.24342099298 -0.000003993267 -1088.24342112938 -0.000000136396 -1088.24342113170 -0.000000002316 -1088.24342113206 -0.000000000361 -1088.24342113216 -0.000000000099 -1088.24342113213 0.000000000025 -1088.24342113 21 1.082990887749e+03 -6.611557745660e+03 2.402944453040e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 267940 IEndB= 267940 NGot= 402653184 MDV= 402483967 LenX= 402483967 LenY= 402401730 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652424 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 9.05D+02 2.15D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 2.85D+02 2.85D+00. 141 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 1.06D+00 8.67D-02. 141 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 4.72D-04 2.35D-03. 89 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 4.86D-08 1.79D-05. 11 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 1.08D-11 3.16D-07. 2 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 2.97D-15 3.60D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 666 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 376.665 2.157 258.524 4.135 0.928 135.204 634.987 10.702 532.851 14.110 -5.211 220.656 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7591.400S 2017-10-24T02:43:05.000+02:00 -18.80891 -18.80047 -18.70660 -14.04241 -14.01893 -13.96861 -9.99878 -9.98134 -9.98109 -9.98102 -9.96861 -9.96770 -9.94943 -9.94848 -9.93072 -9.92762 -9.92509 -9.92251 -9.91124 -9.91068 -9.90524 -9.89184 -9.86763 -9.86761 -0.98811 -0.96885 -0.93980 -0.88110 -0.86756 -0.80799 -0.79186 -0.73491 -0.72628 -0.71645 -0.69340 -0.67174 -0.65248 -0.63695 -0.62274 -0.60528 -0.59395 -0.58953 -0.57161 -0.55495 -0.52368 -0.51802 -0.49979 -0.48110 -0.46339 -0.45540 -0.45293 -0.44629 -0.43175 -0.42492 -0.41510 -0.41101 -0.40995 -0.39897 -0.39593 -0.39396 -0.38793 -0.38175 -0.37690 -0.37201 -0.36262 -0.36042 -0.34924 -0.34051 -0.33458 -0.33014 -0.32433 -0.32056 -0.31457 -0.31345 -0.30873 -0.30521 -0.30109 -0.29752 -0.28450 -0.28382 -0.27834 -0.26025 -0.22211 -0.19682 -0.19405 -0.19240 -0.18986 -0.17970 -0.07832 -0.04145 -0.02062 0.00037 0.01250 0.04614 0.05003 0.06850 0.07718 0.08275 0.09359 0.09447 0.10335 0.10509 0.11090 0.11200 0.11464 0.12086 0.12685 0.13270 0.13519 0.14035 0.14918 0.15258 0.15705 0.16061 0.16682 0.16760 0.16831 0.17096 0.17649 0.18041 0.18117 0.18340 0.18776 0.19394 0.19927 0.20784 0.21031 0.21165 0.21229 0.21777 0.22512 0.22918 0.23371 0.23623 0.23912 0.24495 0.24988 0.25347 0.25802 0.26686 0.27042 0.27915 0.28456 0.28734 0.29260 0.29571 0.29937 0.30106 0.30784 0.31090 0.31626 0.32602 0.33284 0.33834 0.34249 0.34905 0.35795 0.36709 0.37309 0.37386 0.37680 0.37968 0.38950 0.39070 0.39370 0.39578 0.40636 0.41287 0.41812 0.42095 0.42322 0.42925 0.43258 0.43536 0.44173 0.45576 0.45960 0.47321 0.48925 0.49246 0.50110 0.50558 0.52077 0.53788 0.54173 0.55027 0.56283 0.56854 0.57210 0.58654 0.59633 0.61122 0.61865 0.64648 0.66400 0.67808 0.69649 0.70440 0.72596 0.73253 0.74519 0.75041 0.76308 0.79378 0.79408 0.80311 0.80752 0.82938 0.83368 0.84726 0.85965 0.87172 0.88370 0.90391 0.90789 0.92856 0.94317 0.95124 0.95624 0.96701 0.97646 0.97878 0.99374 1.00783 1.01682 1.02323 1.03089 1.03433 1.03917 1.06289 1.07264 1.07790 1.08386 1.08639 1.10328 1.11009 1.12351 1.14200 1.14545 1.15125 1.16030 1.17492 1.19750 1.20504 1.21838 1.23981 1.24498 1.26751 1.27165 1.27491 1.29775 1.32523 1.33774 1.36859 1.38398 1.42681 1.47418 1.49467 1.58727 1.71310 1.76564 1.78598 22.27411 22.45457 22.47665 22.50072 22.51842 22.52271 22.53066 22.56920 22.59956 22.63692 22.64010 22.64372 22.66025 22.66339 22.71100 22.72455 22.75041 22.80547 31.52243 31.53906 31.59502 41.54375 41.55087 41.58439 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.268798 -0.283602 -0.267056 -0.282943 -0.440446 -0.057517 -0.395811 -0.581358 0.375611 0.459517 0.211476 0.317155 -0.514766 0.203966 -0.603299 -0.521990 -0.011298 -0.698756 -0.759990 -0.699025 0.214821 0.190941 -0.493069 -0.536066 0.278279 0.236536 0.236879 0.236747 0.215241 0.299528 0.265545 0.245649 0.197964 0.201643 0.288770 0.215383 0.231422 0.214447 0.288435 0.198860 0.201623 0.233667 0.233095 0.227455 0.227075 0.222223 0.245837 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N N N C C C C C C C C C C C C C C C C C C -0.268798 -0.283602 -0.267056 -0.282943 -0.140918 -0.057517 0.119003 -0.107732 0.375611 0.459517 0.211476 0.317155 -0.299526 0.203966 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