Gaussian 09 GINC-KIMIK2073 CBGUSER 000282980 EM64L-G09RevD.01 27-Apr-2018 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 264.1940999999998 0 1 AuxInfo=1/0/N:13,14,10,11,21,20,19,8,7,18,6,5,17,16,9,15,12,4,3,2,1/E:(1,2)(3,4)/CRV:6.3,7.3,10.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:47O1O1NNCCCCC3CCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3;s5;s5;s1s3s7;s6;s6;s2s4s8;s4;s9;s9s16;s16;s17s19;s17;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s13;s13;s13;s14;s14;s14;s3;s18;s4;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6008.inp" -scrdir="/scratch/" chk=000282980.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 000282980 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 13 13 13 14 14 14 16 16 17 17 18 19 19 20 21 21 21 12 15 9 12 40 15 16 42 7 10 11 22 8 13 14 23 12 24 25 15 26 27 17 18 28 29 30 31 32 33 34 35 36 37 38 39 18 19 20 21 41 20 43 44 45 46 47 1.2607 1.2582 1.4251 1.394 1.0214 1.394 1.4247 1.0227 1.5661 1.5464 1.5473 1.1104 1.5621 1.5473 1.5473 1.1108 1.5304 1.1085 1.1054 1.5335 1.1084 1.1081 1.432 1.4124 1.1035 1.1059 1.1056 1.1075 1.1058 1.1052 1.1027 1.1063 1.1066 1.1069 1.1055 1.1054 1.4176 1.4173 1.4118 1.5197 1.094 1.4109 1.0907 1.0965 1.1096 1.1093 1.1023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 12 15 15 16 7 7 7 10 10 11 8 8 8 13 13 14 5 5 5 12 12 24 6 6 6 15 15 26 3 3 17 5 5 5 28 28 29 5 5 5 31 31 32 1 1 3 6 6 6 34 34 35 6 6 6 37 37 38 2 2 4 4 4 18 9 9 20 9 9 16 16 16 20 17 17 19 17 17 17 45 45 46 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 12 40 40 16 42 42 10 11 22 11 22 22 13 14 23 14 23 23 12 24 25 24 25 25 15 26 27 26 27 27 17 18 18 28 29 30 29 30 30 31 32 33 32 33 33 3 7 7 34 35 36 35 36 36 37 38 39 38 39 39 4 8 8 18 19 19 20 21 21 16 41 41 20 43 43 19 44 44 45 46 47 46 47 47 129.1882 115.3014 115.5013 128.9673 116.081 114.9514 112.0243 111.8247 105.4728 111.4049 107.9177 107.8537 112.4225 111.5655 105.4902 111.4066 107.7119 107.8883 113.5956 108.8981 108.5665 110.8876 107.0823 107.6064 114.3581 108.8074 108.6478 110.3168 107.4079 107.0356 117.6731 121.6704 120.6565 111.0445 110.3811 111.1328 108.6412 107.4101 108.1163 111.7307 111.1729 110.4455 108.0844 107.6416 107.5976 123.276 122.1183 114.6006 110.5451 110.38 111.1336 108.9168 107.8252 107.9487 111.7 110.719 110.515 108.2024 107.8447 107.7162 122.929 122.8552 114.2137 116.439 123.2776 120.2834 117.5128 121.5587 120.9285 120.1495 118.3998 121.4507 118.4617 119.8245 121.7138 122.936 118.4852 118.5789 112.3901 112.3169 110.4327 107.7552 106.8054 106.8281 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 40 9 9 40 40 16 16 42 42 15 15 42 42 10 10 10 11 11 11 22 22 22 7 7 7 11 11 11 22 22 22 7 7 7 10 10 10 22 22 22 13 13 13 14 14 14 23 23 23 8 8 8 14 14 14 23 23 23 8 8 8 13 13 13 23 23 23 5 5 24 24 25 25 6 6 26 26 27 27 3 3 18 18 3 3 17 17 4 4 19 19 4 4 18 18 9 9 21 21 9 9 9 20 20 20 16 16 43 43 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 19 19 19 19 9 9 9 9 12 12 12 12 15 15 15 15 16 16 16 16 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 20 20 20 20 17 18 17 18 1 7 1 7 2 8 2 8 18 19 18 19 12 24 25 12 24 25 12 24 25 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 15 26 27 15 26 27 15 26 27 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 1 3 1 3 1 3 2 4 2 4 2 4 20 21 20 21 16 41 16 41 9 41 9 41 20 43 20 43 19 44 19 44 45 46 47 45 46 47 17 44 17 44 179.3227 -0.7607 0.4809 -179.6025 0.5041 -178.6955 179.344 0.1444 -1.1714 178.3204 179.023 -1.4853 179.904 -0.1776 -0.2885 179.6299 67.3012 -168.5901 -51.7019 -58.578 65.5307 -177.5811 -175.5486 -51.4399 65.4482 -59.7365 179.7129 59.7636 66.3717 -54.1789 -174.1282 -175.4101 64.0392 -55.91 -55.3885 65.4575 -175.1749 178.3933 -60.7606 58.607 60.1367 -179.0172 -59.6496 72.3866 -163.7768 -47.5728 -53.6031 70.2335 -173.5624 -170.4922 -46.6557 69.5484 -60.733 178.6987 58.9597 65.3427 -55.2257 -174.9646 -176.523 62.9087 -56.8302 -53.9686 66.6932 -174.038 179.4847 -59.8535 59.4153 61.4565 -177.8817 -58.6129 -75.2551 103.9548 161.7212 -19.0689 44.5941 -136.196 -52.9751 127.5327 -175.9992 4.5087 67.6747 -111.8174 -179.9573 0.0992 0.1252 -179.8184 -179.9827 -0.0177 -0.0686 179.8965 179.8474 -0.1166 -0.0736 179.9625 -179.7632 0.2593 0.1522 -179.8254 -0.0438 179.9703 179.9002 -0.0858 -60.7569 60.9532 -179.9115 119.3015 -118.9884 0.1469 -0.0937 179.8922 179.8834 -0.1307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 253 282 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= 15931 NPrTT= 79920 LenC2= 13077 LenP2D= 39971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.80D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 253 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00063929 0.00000021 0.00000010 0.00000000 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 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 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 2.40095 2.39944 2.69504 2.64045 1.93015 2.64066 2.69277 1.93253 2.95958 2.92175 2.92386 2.09827 2.96077 2.92200 2.92410 2.09821 2.89343 2.09474 2.08818 2.89417 2.09463 2.08835 2.70584 2.67086 2.08588 2.08990 2.08873 2.09322 2.08977 2.08848 2.08570 2.08996 2.08921 2.09240 2.08958 2.08872 2.67937 2.67934 2.66764 2.87178 2.06669 2.66649 2.06066 2.07207 2.09703 2.09614 2.08308 2.25712 2.01133 2.01454 2.25235 2.02377 2.00678 1.95571 1.95353 1.83993 1.94318 1.88322 1.88240 1.95387 1.95415 1.84100 1.94229 1.88402 1.88286 1.98278 1.90023 1.89468 1.93584 1.86702 1.88001 1.98035 1.90202 1.89539 1.93505 1.86725 1.88064 2.05188 2.12591 2.10539 1.93962 1.92595 1.94174 1.89401 1.87255 1.88803 1.94902 1.94091 1.92816 1.88753 1.87748 1.87799 2.15482 2.13019 1.99806 1.93780 1.92583 1.94136 1.89577 1.87231 1.88894 1.95103 1.93902 1.92703 1.88688 1.87944 1.87775 2.15173 2.13377 1.99756 2.03199 2.15246 2.09874 2.05129 2.12118 2.11072 2.09735 2.06680 2.11904 2.06760 2.09168 2.12391 2.14601 2.06781 2.06937 1.96165 1.96010 1.92752 1.88053 1.86385 1.86494 3.13737 -0.00256 0.01794 -3.12199 0.01502 -3.11092 3.13441 0.00847 0.02062 -3.10418 3.13479 0.00999 3.11804 -0.02161 0.00365 -3.13600 1.12608 -2.99056 -0.94849 -1.07117 1.09538 3.13744 -3.11309 -0.94654 1.09553 -1.08498 3.09626 1.00044 1.11791 -0.98403 -3.07986 -3.10286 1.07838 -1.01744 -0.95795 1.15230 -3.04674 3.12115 -1.05179 1.03236 1.05824 -3.11470 -1.03055 1.14132 -2.97671 -0.93251 -1.05378 1.11138 -3.12761 -3.09720 -0.93204 1.11216 -1.06801 3.11228 1.01564 1.13357 -0.96932 -3.06596 -3.08666 1.09364 -1.00300 -0.95827 1.15122 -3.05009 3.12349 -1.05021 1.03167 1.05983 -3.11387 -1.03199 -1.37836 1.74783 2.75769 -0.39931 0.71200 -2.44500 -1.37251 1.75248 2.76358 -0.39462 0.71742 -2.44078 -3.13941 0.00343 0.00054 -3.13980 3.13808 -0.00463 -0.00180 3.13867 -3.13815 0.00460 0.00156 -3.13888 3.13950 -0.00297 -0.00007 3.14064 0.00099 -3.14064 3.14134 -0.00030 -1.05504 1.06890 -3.13448 2.08785 -2.07139 0.00841 -0.00123 3.14041 3.14125 -0.00029 -0.00021 -0.00023 0.00001 0.00001 0.00000 -0.00007 -0.00004 0.00001 0.00004 -0.00003 0.00001 0.00000 -0.00019 0.00004 -0.00003 0.00006 0.00007 0.00000 0.00000 0.00008 -0.00006 0.00000 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00003 0.00003 0.00003 -0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00001 -0.00016 0.00010 0.00006 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00007 -0.00013 0.00001 0.00006 -0.00003 0.00002 0.00002 -0.00005 0.00001 0.00003 -0.00002 0.00000 0.00017 -0.00018 -0.00003 0.00002 -0.00003 0.00005 -0.00003 0.00004 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 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0.00003 0.00002 -0.00002 0.00022 0.00003 0.00016 -0.00003 0.00017 -0.00002 -0.00010 0.00063 -0.00008 0.00065 0.00003 0.00076 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00004 -0.00002 0.00002 0.00000 -0.00004 0.00000 -0.00005 0.00002 0.00011 0.00003 0.00012 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00012 -0.00009 2.40110 2.39957 2.69504 2.64055 1.93013 2.64078 2.69277 1.93251 2.95959 2.92174 2.92386 2.09827 2.96064 2.92198 2.92408 2.09822 2.89350 2.09473 2.08818 2.89435 2.09463 2.08843 2.70584 2.67086 2.08588 2.08990 2.08873 2.09322 2.08976 2.08849 2.08568 2.08998 2.08922 2.09243 2.08957 2.08870 2.67937 2.67935 2.66764 2.87178 2.06669 2.66649 2.06066 2.07207 2.09703 2.09614 2.08308 2.25704 2.01138 2.01458 2.25234 2.02374 2.00681 1.95562 1.95360 1.83996 1.94317 1.88324 1.88238 1.95392 1.95405 1.84097 1.94234 1.88402 1.88289 1.98279 1.90028 1.89465 1.93582 1.86698 1.88003 1.98064 1.90193 1.89539 1.93491 1.86718 1.88065 2.05193 2.12587 2.10539 1.93960 1.92597 1.94169 1.89402 1.87258 1.88804 1.94905 1.94091 1.92815 1.88753 1.87746 1.87799 2.15479 2.13026 1.99802 1.93777 1.92591 1.94135 1.89576 1.87232 1.88890 1.95093 1.93884 1.92708 1.88702 1.87950 1.87778 2.15174 2.13394 1.99739 2.03200 2.15246 2.09873 2.05129 2.12117 2.11072 2.09736 2.06681 2.11902 2.06760 2.09170 2.12388 2.14601 2.06781 2.06937 1.96164 1.96010 1.92752 1.88053 1.86386 1.86494 3.13727 -0.00268 0.01790 -3.12205 0.01500 -3.11075 3.13433 0.00858 0.02085 -3.10469 3.13509 0.00955 3.11795 -0.02169 0.00349 -3.13615 1.12604 -2.99057 -0.94847 -1.07118 1.09539 3.13749 -3.11313 -0.94655 1.09555 -1.08500 3.09623 1.00042 1.11791 -0.98405 -3.07986 -3.10288 1.07835 -1.01746 -0.95801 1.15226 -3.04679 3.12116 -1.05176 1.03237 1.05824 -3.11468 -1.03054 1.14144 -2.97664 -0.93248 -1.05369 1.11142 -3.12761 -3.09708 -0.93197 1.11219 -1.06799 3.11228 1.01565 1.13354 -0.96938 -3.06601 -3.08663 1.09365 -1.00298 -0.95817 1.15131 -3.05004 3.12356 -1.05015 1.03169 1.05986 -3.11385 -1.03201 -1.37814 1.74786 2.75785 -0.39934 0.71216 -2.44502 -1.37261 1.75311 2.76350 -0.39397 0.71745 -2.44002 -3.13942 0.00342 0.00055 -3.13979 3.13808 -0.00458 -0.00182 3.13870 -3.13815 0.00456 0.00156 -3.13893 3.13952 -0.00286 -0.00004 3.14076 0.00101 -3.14067 3.14136 -0.00032 -1.05505 1.06890 -3.13449 2.08784 -2.07140 0.00840 -0.00126 3.14041 3.14113 -0.00038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000227 0.000045 0.002850 0.000639 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.187558e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 13 13 13 14 14 14 16 16 17 17 18 19 19 20 21 21 21 12 15 9 12 40 15 16 42 7 10 11 22 8 13 14 23 12 24 25 15 26 27 17 18 28 29 30 31 32 33 34 35 36 37 38 39 18 19 20 21 41 20 43 44 45 46 47 1.2705 1.2697 1.4262 1.3973 1.0214 1.3974 1.425 1.0226 1.5661 1.5461 1.5472 1.1104 1.5668 1.5463 1.5474 1.1103 1.5311 1.1085 1.105 1.5315 1.1084 1.1051 1.4319 1.4134 1.1038 1.1059 1.1053 1.1077 1.1059 1.1052 1.1037 1.106 1.1056 1.1072 1.1058 1.1053 1.4179 1.4178 1.4117 1.5197 1.0936 1.411 1.0905 1.0965 1.1097 1.1092 1.1023 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-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 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 9 9 12 15 15 16 7 7 7 10 10 11 8 8 8 13 13 14 5 5 5 12 12 24 6 6 6 15 15 26 3 3 17 5 5 5 28 28 29 5 5 5 31 31 32 1 1 3 6 6 6 34 34 35 6 6 6 37 37 38 2 2 4 4 4 18 9 9 20 9 9 16 16 16 20 17 17 19 17 17 17 45 45 46 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 12 40 40 16 42 42 10 11 22 11 22 22 13 14 23 14 23 23 12 24 25 24 25 25 15 26 27 26 27 27 17 18 18 28 29 30 29 30 30 31 32 33 32 33 33 3 7 7 34 35 36 35 36 36 37 38 39 38 39 39 4 8 8 18 19 19 20 21 21 16 41 41 20 43 43 19 44 44 45 46 47 46 47 47 129.3236 115.2407 115.4248 129.0502 115.9532 114.98 112.0538 111.9293 105.4202 111.3361 107.9006 107.8534 111.9486 111.9646 105.4817 111.2852 107.9466 107.8796 113.6049 108.8754 108.557 110.9152 106.9725 107.7166 113.4657 108.9778 108.5977 110.8703 106.9853 107.7528 117.5642 121.8059 120.6298 111.1321 110.3486 111.2535 108.5185 107.2891 108.1763 111.6704 111.2062 110.4752 108.1474 107.5719 107.6011 123.4623 122.0512 114.4802 111.028 110.3419 111.2318 108.6197 107.2752 108.2284 111.7856 111.0976 110.4105 108.1102 107.6841 107.587 123.285 122.2563 114.4515 116.4242 123.3269 120.2488 117.5302 121.5345 120.9353 120.1694 118.4188 121.4118 118.4646 119.8445 121.6908 122.9571 118.4767 118.5662 112.3944 112.3052 110.4388 107.7463 106.7909 106.8534 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-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 = 0.0002|-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|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 40 40 9 9 40 40 16 16 42 42 15 15 42 42 10 10 10 11 11 11 22 22 22 7 7 7 11 11 11 22 22 22 7 7 7 10 10 10 22 22 22 13 13 13 14 14 14 23 23 23 8 8 8 14 14 14 23 23 23 8 8 8 13 13 13 23 23 23 5 5 24 24 25 25 6 6 26 26 27 27 3 3 18 18 3 3 17 17 4 4 19 19 4 4 18 18 9 9 21 21 9 9 9 20 20 20 16 16 43 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 19 19 19 9 9 9 9 12 12 12 12 15 15 15 15 16 16 16 16 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 20 20 20 17 18 17 18 1 7 1 7 2 8 2 8 18 19 18 19 12 24 25 12 24 25 12 24 25 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 15 26 27 15 26 27 15 26 27 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 1 3 1 3 1 3 2 4 2 4 2 4 20 21 20 21 16 41 16 41 9 41 9 41 20 43 20 43 19 44 19 44 45 46 47 45 46 47 17 44 17 179.7581 -0.1469 1.0279 -178.8771 0.8605 -178.2428 179.5887 0.4855 1.1812 -177.8564 179.6101 0.5725 178.6505 -1.238 0.2089 -179.6796 64.5196 -171.3464 -54.3447 -61.3737 62.7604 179.762 -178.3667 -54.2327 62.769 -62.1649 177.4027 57.3208 64.0515 -56.3809 -176.4628 -177.7807 61.7868 -58.295 -54.8865 66.0218 -174.5652 178.8286 -60.2632 59.1498 60.6325 -178.4593 -59.0463 65.3928 -170.5527 -53.4286 -60.3773 63.6772 -179.1987 -177.4564 -53.4019 63.7222 -61.1926 178.3207 58.1921 64.9489 -55.5379 -175.6665 -176.8525 62.6607 -57.4679 -54.9046 65.9599 -174.7572 178.9627 -60.1727 59.1102 60.7239 -178.4116 -59.1287 -78.974 100.1433 158.0041 -22.8786 40.7943 -140.0883 -78.6391 100.4096 158.3414 -22.6099 41.105 -139.8463 -179.8752 0.1967 0.031 -179.8971 179.7989 -0.2651 -0.1032 179.8328 -179.8027 0.2633 0.0895 -179.8446 179.8802 -0.1699 -0.0042 179.9457 0.057 -179.9456 179.9855 -0.0171 -60.4494 61.2436 -179.5927 119.6249 -118.6821 0.4817 -0.0705 179.9321 179.9806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 0 264.1940999999998 AuxInfo=1/0/N:13,14,10,11,21,20,19,8,7,18,6,5,17,16,9,15,12,4,3,2,1/E:(1,2)(3,4)/CRV:6.3,7.3,10.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:47O1O1NNCCCCC3CCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3;s5;s5;s1s3s7;s6;s6;s2s4s8;s4;s9;s9s16;s16;s17s19;s17;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s13;s13;s13;s14;s14;s14;s3;s18;s4;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.011816 0.000000 2.336870 6.733515 0.000000 4.754895 2.330890 4.893655 0.000000 3.227207 9.672465 3.469580 7.585341 0.000000 7.891388 3.084188 8.432116 3.661337 10.680679 0.000000 2.446039 8.921346 2.462044 6.835598 1.566098 10.171768 0.000000 6.744765 2.455187 7.289248 2.459307 9.705673 1.562104 9.032700 0.000000 2.986626 5.372567 1.425124 3.722943 4.765241 7.301395 3.850180 6.176283 0.000000 3.205097 9.810188 4.335826 7.609834 1.546411 10.366596 2.580779 9.471426 5.453655 0.000000 3.832222 9.330129 3.434971 7.439714 1.547350 10.462194 2.578519 9.624445 4.521580 2.555824 0.000000 1.260677 7.407284 1.393990 5.305284 2.591072 8.673184 1.530430 7.520724 2.546515 3.174938 3.084478 0.000000 9.128847 3.141540 9.402962 4.567963 11.904137 1.547273 11.327785 2.584197 8.155273 11.707355 11.606375 9.806848 0.000000 7.624042 3.481708 8.106787 3.781731 10.110451 1.547296 9.803157 2.571212 7.027666 9.773977 9.726636 8.352004 2.556519 0.000000 6.134640 1.258175 6.230298 1.393994 8.957323 2.601464 8.227230 1.533463 4.982864 8.948515 8.749235 6.697028 3.246975 3.045055 0.000000 4.235043 2.974452 3.768200 1.424735 6.777015 4.963353 5.964064 3.847104 2.452695 7.064910 6.523929 4.465394 5.724057 4.882940 2.543831 0.000000 4.395661 5.357011 2.444836 4.277459 5.736325 7.732787 4.865562 6.690013 1.432009 6.621347 5.250346 3.787195 8.354630 7.453648 5.302860 2.854592 0.000000 2.878232 4.365255 2.477828 2.416156 5.404794 5.994479 4.556852 4.831900 1.412439 5.728237 5.283984 3.049983 6.942287 5.806949 3.759926 1.417558 2.471490 0.000000 5.319207 2.902723 4.266463 2.500937 7.498788 5.540438 6.672402 4.588031 2.841697 8.002687 7.057037 5.275330 5.967454 5.442145 3.080731 1.417332 2.479859 2.458584 0.000000 5.348202 4.270232 3.723184 3.762625 7.024126 6.928677 6.182331 5.979124 2.431379 7.780328 6.480644 4.970534 7.344139 6.724029 4.485009 2.430108 1.411784 2.804611 1.410887 0.000000 5.184151 6.769234 2.889436 5.797136 5.732116 9.226271 4.918131 8.205527 2.576458 6.894412 5.141167 4.262214 9.801127 8.892062 6.800969 4.374209 1.519712 3.871460 3.866564 2.551099 0.000000 4.202017 10.717408 4.304334 8.643245 1.110385 11.781734 2.147898 10.783523 5.669389 2.163534 2.163510 3.497148 12.999261 11.220658 10.021870 7.793152 6.536278 6.412337 8.454345 7.878878 6.328252 0.000000 8.296371 4.121493 9.094154 4.417970 11.135275 1.110822 10.658107 2.144984 8.054502 10.683396 11.015975 9.189995 2.161890 2.164239 3.500486 5.792928 8.611377 6.694155 6.508270 7.894281 10.119344 12.231437 0.000000 3.324323 9.251878 2.545101 7.308801 2.192219 10.784316 1.108451 9.613673 3.955228 3.518138 2.857805 2.186445 11.847189 10.435836 8.679077 6.280173 4.693077 4.930788 6.781116 6.081256 4.425082 2.404213 11.345452 0.000000 2.650929 9.410312 3.253841 7.244669 2.185645 10.520106 1.105416 9.314768 4.563947 2.744271 3.519355 2.134961 11.719266 10.263010 8.632510 6.503119 5.659475 5.095595 7.319831 6.931047 5.782924 2.492884 10.921454 1.786577 0.000000 6.092422 3.339760 6.963153 2.502454 9.095844 2.187483 8.469537 1.108391 6.010401 8.728916 9.131527 6.997366 3.510928 2.888132 2.181818 3.915019 6.746614 4.606189 4.935438 6.253560 8.262057 10.168904 2.369824 9.144798 8.673408 0.000000 7.323907 2.806434 7.854493 3.109827 10.395939 2.185172 9.599291 1.108090 6.736556 10.192397 10.407984 8.095266 2.721187 3.514474 2.143849 4.422420 7.202764 5.422926 5.067183 6.446777 8.700289 11.447999 2.522017 10.142653 9.803841 1.782142 0.000000 2.545940 8.883629 4.015466 6.669501 2.198771 9.298938 2.839359 8.438959 4.920951 1.103482 2.869437 2.857308 10.661304 8.705910 7.978986 6.244059 6.177448 4.968716 7.273618 7.212761 6.679653 3.092578 9.596313 3.881304 3.071089 7.679281 9.185233 0.000000 4.204190 10.509695 5.211358 8.360673 2.192197 10.931508 3.540809 10.154095 6.282549 1.105944 2.762865 4.166453 12.290098 10.215561 9.660742 7.841852 7.379272 6.559349 8.747193 8.514616 7.592990 2.529706 11.228779 4.356675 3.770777 9.406342 10.938262 1.794702 0.000000 3.471628 10.342553 4.876903 8.073342 2.201515 10.815242 2.841829 9.845712 6.035953 1.105637 3.520441 3.575463 12.187211 10.340522 9.416815 7.605342 7.265720 6.245168 8.615353 8.436135 7.553353 2.487388 11.058366 3.787474 2.552368 9.038477 10.488227 1.780507 1.790524 0.000000 4.379367 9.477774 3.367936 7.725907 2.211325 10.904489 2.814730 10.027674 4.456089 3.528756 1.107543 3.385629 11.950682 10.199803 9.018509 6.653495 4.919147 5.462585 6.984570 6.205555 4.509435 2.524430 11.538853 2.650472 3.835639 9.630169 10.774682 3.883308 3.788119 4.382143 0.000000 3.375873 8.346459 3.017516 6.492059 2.202981 9.419344 2.885703 8.639417 3.847864 2.826933 1.105809 2.804826 10.555879 8.645036 7.767194 5.624393 4.632076 4.460278 6.192593 5.741792 4.781073 3.096921 9.991048 3.316158 3.862101 8.175748 9.463890 2.698179 3.111626 3.863305 1.791596 0.000000 4.729205 10.117637 4.516846 8.258060 2.193292 11.082691 3.537661 10.351732 5.530718 2.798380 1.105205 4.120099 12.254343 10.236208 9.530691 7.407230 6.214714 6.219887 7.939027 7.387810 6.070459 2.500755 11.605256 3.831429 4.356877 9.834516 11.190232 3.233403 2.548042 3.789327 1.786074 1.784173 0.000000 8.997372 2.443552 8.998381 4.302337 11.679322 2.192595 11.070075 2.845138 7.679783 11.621350 11.293188 9.547963 1.102676 2.853980 2.948258 5.260636 7.709430 6.578134 5.266940 6.595210 9.103026 12.762288 3.087057 11.501089 11.533670 3.892574 3.035144 10.612286 12.218999 12.157760 11.544482 10.246077 11.967422 0.000000 9.958781 4.084769 10.261336 5.501221 12.637458 2.193194 12.157006 3.542231 9.026324 12.386968 12.273296 10.649858 1.106279 2.771804 4.231582 6.631585 9.209110 7.828324 6.842435 8.188070 10.633890 13.741593 2.520063 12.701358 12.577213 4.346589 3.751886 11.326071 12.900077 12.901402 12.645622 11.199707 12.854193 1.797414 0.000000 9.557027 3.567176 9.880760 4.997429 12.469182 2.203025 11.788560 2.841777 8.637114 12.273293 12.273346 10.263013 1.106612 3.522506 3.658176 6.189851 8.847571 7.405028 6.443781 7.829626 10.299951 13.551055 2.491494 12.297415 12.104829 3.757003 2.526032 11.234019 12.917038 12.678400 12.607415 11.252155 12.974224 1.785370 1.789684 0.000000 6.881808 4.015540 7.593163 3.637387 9.314686 2.210368 9.091358 2.795540 6.652787 8.868169 8.991041 7.686701 3.528802 1.106854 3.290235 4.723586 7.261069 5.407727 5.513247 6.729302 8.694071 10.423135 2.532956 9.800406 9.517918 2.679624 3.836314 7.785409 9.276835 9.415216 9.552072 7.923173 9.460484 3.864057 3.798667 4.383822 0.000000 7.461705 2.919770 7.632654 3.483162 9.815515 2.196942 9.495951 2.881672 6.474183 9.634397 9.306334 8.041774 2.813159 1.105493 2.770909 4.348907 6.729994 5.374339 4.685244 5.911567 8.120483 10.918013 3.093200 10.037944 10.050977 3.372758 3.837426 8.607173 10.080525 10.279583 9.682449 8.213985 9.834241 2.665422 3.109149 3.849000 1.792120 0.000000 8.598233 4.386600 9.102714 4.881979 10.967840 2.194295 10.754428 3.531100 8.041857 10.573928 10.524865 9.332444 2.806502 1.105425 4.097972 5.942904 8.429913 6.856267 6.423882 7.673045 9.834277 12.076092 2.495811 11.404778 11.230920 3.845199 4.356133 9.502468 10.937310 11.163804 11.022371 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AuxInfo=1/0/N:13,14,10,11,21,20,19,8,7,18,6,5,17,16,9,15,12,4,3,2,1/E:(1,2)(3,4)/CRV:6.3,7.3,10.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:47O1O1NNCCCCC3CCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3;s5;s5;s1s3s7;s6;s6;s2s4s8;s4;s9;s9s16;s16;s17s19;s17;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s13;s13;s13;s14;s14;s14;s3;s18;s4;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.045415 0.000000 2.350388 6.754241 0.000000 4.769804 2.347836 4.897257 0.000000 3.263603 9.674444 3.436864 7.582169 0.000000 7.430863 3.261422 8.041382 3.437744 10.135722 0.000000 2.454247 8.947724 2.463694 6.845688 1.566143 9.707102 0.000000 6.762171 2.456320 7.297476 2.463723 9.700863 1.566773 9.048559 0.000000 3.001932 5.391342 1.426155 3.724261 4.733846 6.968416 3.853488 6.181766 0.000000 3.215313 9.753132 4.266783 7.553798 1.546122 9.709038 2.581026 9.411495 5.374131 0.000000 3.927862 9.357914 3.396998 7.474846 1.547241 9.970719 2.580059 9.657005 4.490679 2.554450 0.000000 1.270528 7.434618 1.397268 5.315039 2.591838 8.231031 1.531138 7.535429 2.551832 3.147778 3.114566 0.000000 8.599266 3.219475 8.891540 4.277299 11.154930 1.546254 10.752910 2.580061 7.697222 10.835217 10.817782 9.265911 0.000000 6.617078 3.907770 7.317706 3.391935 9.053806 1.547365 8.818639 2.581222 6.384894 8.540973 8.825165 7.413950 2.553885 0.000000 6.152137 1.269728 6.237435 1.397375 8.951699 2.590631 8.240309 1.531529 4.988080 8.886569 8.778553 6.710027 3.152824 3.103580 0.000000 4.251861 2.992352 3.771369 1.424953 6.761639 4.729540 5.972108 3.851100 2.453999 6.994508 6.532076 4.474491 5.380418 4.476167 2.547952 0.000000 4.410435 5.373882 2.444191 4.278499 5.687170 7.479925 4.865428 6.694569 1.431869 6.523071 5.175743 3.790699 7.953239 7.016171 5.308052 2.855445 0.000000 2.895010 4.383511 2.481166 2.416408 5.393593 5.653452 4.565080 4.836659 1.413358 5.665909 5.299295 3.058868 6.502576 5.133254 3.763851 1.417862 2.471837 0.000000 5.336288 2.918685 4.268143 2.502163 7.467683 5.419646 6.677298 4.591918 2.842407 7.914099 7.030307 5.282807 5.706008 5.306234 3.085988 1.417847 2.480134 2.458869 0.000000 5.364188 4.285447 3.723153 3.763752 6.978439 6.772477 6.183515 5.983170 2.431374 7.679692 6.417824 4.975465 7.035614 6.513673 4.490346 2.430726 1.411655 2.804675 1.411047 0.000000 5.196142 6.785306 2.886791 5.798147 5.665799 8.969400 4.912981 8.210009 2.576005 6.787365 5.017051 4.262127 9.385184 8.451654 6.806179 4.375032 1.519679 3.871781 3.866798 2.551044 0.000000 4.217129 10.730734 4.296416 8.644494 1.110357 11.237542 2.147201 10.778845 5.661483 2.163037 2.163391 3.498522 12.263505 10.158095 10.021979 7.790665 6.520515 6.412076 8.445256 7.863747 6.304652 0.000000 7.990947 4.221075 8.838189 4.292554 10.764842 1.110324 10.347055 2.148561 7.840973 10.215803 10.704432 8.897927 2.163733 2.163822 3.498280 5.653583 8.449373 6.480066 6.436452 7.796505 9.950968 11.854690 0.000000 3.326446 9.281644 2.557784 7.319815 2.191990 10.362432 1.108489 9.632086 3.967651 3.521638 2.836376 2.187447 11.323165 9.537303 8.694557 6.292129 4.706057 4.942378 6.793281 6.093471 4.437746 2.421117 11.064741 0.000000 2.635127 9.449894 3.273218 7.262639 2.185267 10.064124 1.105016 9.343012 4.584886 2.764511 3.520340 2.133830 11.211023 9.229906 8.656073 6.523738 5.683950 5.114024 7.343465 6.955960 5.807879 2.472761 10.614487 1.787541 0.000000 6.196620 3.327771 7.043542 2.555872 9.254882 2.193837 8.572437 1.108430 6.078177 8.870457 9.376467 7.094833 3.520980 2.846770 2.187178 3.965801 6.798342 4.677562 4.964837 6.288657 8.313492 10.310557 2.418831 9.225597 8.753554 0.000000 7.661097 2.640247 8.124446 3.272407 10.668523 2.186421 9.930466 1.105110 6.962798 10.420987 10.648067 8.412582 2.756758 3.521674 2.134409 4.582223 7.368705 5.658030 5.141054 6.543731 8.866779 11.733099 2.481635 10.467238 10.191452 1.787981 0.000000 2.603158 8.810054 3.932326 6.606996 2.199864 8.626985 2.860593 8.378544 4.819267 1.103801 2.850200 2.845570 9.763763 7.445591 7.908187 6.156842 6.047378 4.893838 7.158161 7.079033 6.537746 3.094081 9.125897 3.890687 3.136012 7.847686 9.405072 0.000000 4.242680 10.473910 5.155777 8.331159 2.191518 10.270926 3.540256 10.115008 6.218849 1.105930 2.777706 4.158461 11.355614 9.003314 9.622637 7.793525 7.288578 6.520391 8.674226 8.423000 7.483349 2.513478 10.764830 4.357010 3.775017 9.608107 11.157734 1.793569 0.000000 3.390482 10.235128 4.792398 7.956987 2.202537 10.096454 2.824691 9.721808 5.933676 1.105309 3.521447 3.503432 11.317868 8.998913 9.296255 7.489768 7.161347 6.136830 8.497031 8.322527 7.460931 2.503765 10.518870 3.793003 2.553096 9.074356 10.694739 1.779118 1.790927 0.000000 4.471497 9.540830 3.360420 7.789172 2.210579 10.488848 2.812015 10.088601 4.461706 3.527389 1.107684 3.425156 11.252264 9.424159 9.079091 6.695473 4.884711 5.507989 6.997845 6.184833 4.417115 2.526729 11.286825 2.619959 3.823031 9.872309 11.033105 3.867219 3.800111 4.383615 0.000000 3.505778 8.367766 2.955941 6.532218 2.203343 8.937383 2.892751 8.679557 3.791856 2.821896 1.105857 2.844121 9.745490 7.780343 7.798325 5.624951 4.515540 4.471999 6.143091 5.642082 4.605059 3.097067 9.696987 3.291676 3.879339 8.455868 9.684282 2.671585 3.131075 3.851751 1.792465 0.000000 4.825644 10.137304 4.474366 8.290219 2.193554 10.557190 3.538577 10.378289 5.491184 2.801545 1.105178 4.146288 11.377555 9.314314 9.554869 7.408009 6.126006 6.229164 7.899629 7.308487 5.928648 2.497107 11.268717 3.813334 4.356107 10.110929 11.403277 3.211342 2.568387 3.803310 1.785372 1.784230 0.000000 8.359341 2.587875 8.370995 3.942596 10.784708 2.198593 10.374083 2.849678 7.111623 10.601401 10.336161 8.890690 1.103706 2.855218 2.840829 4.826527 7.207360 6.033853 4.932202 6.205162 8.587488 11.887536 3.093343 10.861779 10.916889 3.884580 3.109996 9.561273 11.126053 11.158546 10.685491 9.255317 10.910887 0.000000 9.209908 4.237775 9.564745 5.157904 11.610849 2.191568 11.340958 3.540013 8.422884 11.207287 11.214980 9.892720 1.105957 2.770239 4.156550 6.213709 8.696089 7.255595 6.546860 7.819334 10.094152 12.720775 2.520072 11.952670 11.821868 4.358296 3.773730 10.123577 11.635792 11.723463 11.700758 10.128391 11.683803 1.794653 0.000000 9.324993 3.422627 9.598305 4.814048 12.011792 2.202571 11.510827 2.829736 8.360099 11.722589 11.723990 10.000201 1.105564 3.520749 3.524803 5.955029 8.560340 7.154291 6.198076 7.558395 9.997445 13.114968 2.499068 12.051139 11.928031 3.791978 2.551575 10.657727 12.293527 12.158832 12.123125 10.665261 12.332169 1.779089 1.791745 0.000000 5.890508 4.449646 6.901014 3.344574 8.411181 2.211804 8.173805 2.814994 6.123425 7.787226 8.341470 6.808527 3.527552 1.107248 3.410405 4.435791 6.957867 4.828111 5.500827 6.651439 8.391422 9.499981 2.529313 8.969148 8.490456 2.634514 3.830355 6.686736 8.275773 8.155793 9.015255 7.349451 8.839949 3.869971 3.795193 4.384122 0.000000 6.224824 3.473784 6.618500 2.956205 8.494922 2.202005 8.275722 2.891776 5.623569 8.128776 8.124026 6.867663 2.818697 1.105758 2.829465 3.780595 6.135323 4.482990 4.475539 5.607153 7.531405 9.604615 3.096353 8.918496 8.797407 3.303200 3.873875 7.059207 8.587640 8.690903 8.648951 7.048861 8.623542 2.674717 3.117204 3.851706 1.791610 0.000000 7.406095 4.806014 8.148552 4.470269 9.631565 2.192933 9.545737 3.539347 7.272372 9.024391 9.337759 8.203116 2.799499 1.105304 4.136401 5.476964 7.883334 6.083447 6.235846 7.390535 9.269761 10.726555 2.497237 10.298618 9.975966 3.822371 4.357273 7.927406 9.371909 9.514033 9.987972 8.287179 9.717055 3.219165 2.558795 3.797664 1.786401 1.784091 0.000000 3.219137 7.457742 1.021389 5.762190 3.414425 8.935297 2.514773 8.198621 2.078329 4.549910 3.195284 2.054512 9.702634 8.205557 7.057698 4.531688 2.547888 3.362965 4.777231 3.951032 2.400530 4.094795 9.770707 2.186069 3.435124 8.000361 9.001192 4.426675 5.357420 5.121589 2.835557 2.979803 4.270405 9.112219 10.367661 10.408707 7.842022 7.444242 9.011123 0.000000 2.142357 4.903167 2.697112 2.644285 5.044693 5.577950 4.252266 4.805237 2.159833 5.066372 5.195132 2.731498 6.640228 4.959585 4.037789 2.196070 3.450630 1.093643 3.458181 3.898053 4.734493 6.080766 6.266997 4.843674 4.636616 4.415693 5.690092 4.225535 5.954504 5.419396 5.589168 4.411649 6.091120 6.338589 7.347218 7.316599 4.430653 4.489052 5.889599 3.702497 0.000000 4.258562 3.222518 4.872766 1.022648 7.228280 3.426412 6.526073 2.523919 3.922326 7.028499 7.281233 5.015472 4.569571 3.208105 2.061372 2.075351 4.765434 2.511291 3.377362 4.506020 6.260484 8.291570 4.098315 7.128136 6.833034 2.191768 3.442188 6.048525 7.813499 7.341862 7.716001 6.371696 8.073363 4.447987 5.370843 5.146328 2.836269 3.002849 4.282920 5.825584 2.289234 0.000000 6.339725 2.211485 5.358596 2.754300 8.534645 5.120184 7.763538 4.327527 3.932835 8.934919 8.058757 6.355066 5.151226 5.246577 2.805500 2.176742 3.469112 3.444720 1.090454 2.190158 4.740921 9.522135 6.157910 7.880976 8.415228 4.912760 4.709665 8.138200 9.670686 9.520003 8.026913 7.140504 8.892160 4.300165 6.024619 5.527421 5.628754 4.450838 6.141249 5.850272 4.359791 3.756448 0.000000 6.406267 4.719760 4.601381 4.656030 7.790054 7.452455 7.024946 6.699703 3.424846 8.590740 7.115751 5.922489 7.520098 7.277475 5.172420 3.420484 2.161278 3.901163 2.161717 1.096494 2.736846 8.618001 8.506684 6.812789 7.835161 7.120046 7.160646 8.040433 9.294313 9.270170 6.758048 6.385366 7.965808 6.599986 8.288187 7.979715 7.528404 6.334749 8.108765 4.647300 4.994540 5.480447 2.508462 0.000000 5.183836 7.409162 2.895268 6.302413 5.076106 9.331340 4.599492 8.717194 2.924088 6.251410 4.211896 4.156188 9.764117 8.643417 7.363479 4.910668 2.196773 4.257531 4.533622 3.296367 1.109698 5.673025 10.310550 4.121528 5.603306 8.800175 9.463447 6.082304 6.827532 7.023850 3.535660 3.858017 5.030229 8.972071 10.381871 10.467400 8.556560 7.694077 9.375206 2.240455 5.004404 6.682392 5.430917 3.511937 0.000000 5.190885 7.411368 2.907202 6.300737 5.587346 9.613542 4.633673 8.729387 2.927670 6.811264 5.176268 4.170576 10.124808 9.147772 7.366421 4.908082 2.195309 4.258420 4.527886 3.289618 1.109231 6.102361 10.548174 3.991085 5.413854 8.733412 9.346859 6.681138 7.581773 7.360626 4.502706 4.955545 6.152539 9.377326 10.887386 10.690225 8.996575 8.293504 10.018163 2.271438 5.006338 6.683719 5.423502 3.502090 1.792259 0.000000 6.252875 6.897010 3.972444 6.274003 6.710128 9.336429 6.002185 8.590172 3.481169 7.844116 5.958366 5.356543 9.585173 8.911547 7.116056 4.862507 2.166676 4.638462 4.046896 2.636332 1.102317 7.316912 10.361612 5.478984 6.896213 8.815663 9.168816 7.582480 8.497824 8.545967 5.294937 5.533556 6.799097 8.706481 10.295733 10.145322 8.973158 7.946665 9.711739 3.495514 5.596624 6.869621 4.728616 2.356538 1.775746 1.776089 0.000000 0.4645405 0.1309217 0.1106434 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= 250 250 250 250 250 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 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 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= 15931 NPrTT= 79920 LenC2= 13289 LenP2D= 40728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.84D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 254 254 254 254 254 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -921.628350496171 -921.525881102740 0.102469393431 -921.979553216841 -0.453672114101 -921.988767277253 -0.009214060412 -922.122423456058 -0.133656178804 -922.195021879565 -0.072598423507 -922.195368875527 -0.000346995962 -922.195641030934 -0.000272155407 -922.195664712093 -0.000023681159 -922.195668346616 -0.000003634523 -922.195714870602 -0.000046523985 -922.195719639308 -0.000004768707 -922.195718168974 0.000001470335 -922.195719832801 -0.000001663827 -922.195719882119 -0.000000049318 -922.195719883192 -0.000000001073 -922.195719883291 -0.000000000099 -922.195719883297 -0.000000000006 -922.195719883 18 9.175519542092e+02 -5.409730687055e+03 1.938487154607e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227720 IEndB= 227720 NGot= 402653184 MDV= 402511011 LenX= 402511011 LenY= 402441926 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. -1.63019374e+00 -4.57207854e-02 2.12871430e-02 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006565556 0.010303366 -0.002939295 0.006842711 -0.011633757 0.004328478 -0.000612402 -0.003319235 0.001123910 -0.003121459 0.002014258 -0.000603208 -0.000007211 -0.000186031 -0.000114718 -0.000230620 0.000135994 -0.000054760 -0.000943115 -0.000453823 0.000050160 -0.000038293 0.001080432 -0.000440717 -0.000014027 -0.000510559 0.000145022 0.000087828 -0.000001786 0.000021961 -0.000015208 -0.000072930 -0.000022635 -0.006448253 -0.006195106 0.001537317 -0.000018753 -0.000026195 0.000040377 -0.000018924 0.000037196 -0.000025893 -0.003013359 0.009207063 -0.003444190 0.000111479 -0.000009883 0.000005600 0.000116605 -0.000021138 0.000005679 0.000717745 0.000493323 -0.000077554 0.000160188 -0.000330426 0.000151542 -0.000268920 -0.000033728 -0.000023299 -0.000021597 0.000091871 -0.000034567 -0.000016579 0.000153323 0.000080093 0.000048833 -0.000034739 0.000032683 -0.000051322 -0.000007950 0.000022916 -0.000080448 -0.000038886 0.000000254 0.000067669 0.000013224 -0.000210282 0.000154605 -0.000002272 0.000111882 -0.000014042 0.000032597 0.000109295 -0.000049242 0.000023099 -0.000059814 0.000076050 -0.000020013 -0.000039791 0.000064856 0.000013841 -0.000031488 0.000005698 0.000039453 0.000044787 -0.000039146 -0.000029356 0.000011253 0.000061279 0.000000268 0.000050768 0.000022901 -0.000003483 -0.000030201 -0.000030716 -0.000036819 -0.000003206 0.000014833 -0.000015240 -0.000010005 -0.000022204 0.000000542 0.000035208 -0.000005558 -0.000000742 0.000016306 0.000205321 -0.000041958 0.000061332 0.000263238 -0.000353095 0.000118536 -0.000179006 -0.000227044 0.000059320 -0.000302868 -0.000033815 -0.000020244 -0.000020041 -0.000023476 0.000013594 -0.000018881 0.000018647 -0.000025878 -0.000009088 0.000012059 0.000010083 0.000023886 -0.000007072 0.000023391 0.011633757 0.002025029 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -922.196487258498 -922.196461684790 0.000025573707 -922.196561647540 -0.000099962750 -922.196566436837 -0.000004789297 -922.196563260304 0.000003176533 -922.196567085255 -0.000003824951 -922.196567189686 -0.000000104431 -922.196567189912 -0.000000000226 -922.196567190077 -0.000000000166 -922.196567190071 0.000000000006 -922.196567190073 -0.000000000002 -922.196567190 11 9.174622214725e+02 -5.432212178988e+03 1.949739440596e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227720 IEndB= 227720 NGot= 402653184 MDV= 402511011 LenX= 402511011 LenY= 402441926 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.740132 -18.731168 -14.046076 -14.038395 -10.008422 -10.000096 -9.954683 -9.950647 -9.917408 -9.916989 -9.912280 -9.909640 -9.907987 -9.904528 -9.903785 -9.900045 -9.893303 -9.890150 -9.882137 -9.878104 -9.871271 -0.952678 -0.944181 -0.867250 -0.857227 -0.772760 -0.738672 -0.731967 -0.705270 -0.683201 -0.653568 -0.644510 -0.621946 -0.615719 -0.608123 -0.583333 -0.563780 -0.539123 -0.523489 -0.510912 -0.500127 -0.489480 -0.442363 -0.439324 -0.427428 -0.421538 -0.417352 -0.410294 -0.400059 -0.392477 -0.389582 -0.385117 -0.381097 -0.371873 -0.371387 -0.364009 -0.357118 -0.353846 -0.349581 -0.342107 -0.337976 -0.331160 -0.327093 -0.322420 -0.320250 -0.315118 -0.310410 -0.295888 -0.294647 -0.291133 -0.287062 -0.285189 -0.283690 -0.271968 -0.251179 -0.204734 -0.204038 -0.196069 -0.186770 -0.055298 -0.046036 -0.013871 0.009875 0.034023 0.049342 0.087620 0.093088 0.101020 0.102779 0.108833 0.111427 0.113853 0.116506 0.122686 0.123586 0.126852 0.132319 0.134478 0.138036 0.139784 0.143954 0.146087 0.149496 0.151006 0.156417 0.162006 0.168992 0.170372 0.178850 0.181238 0.187695 0.190349 0.194448 0.195066 0.198696 0.207275 0.208352 0.213284 0.216683 0.222158 0.225972 0.227006 0.234730 0.243490 0.254275 0.259851 0.267074 0.270977 0.277807 0.279874 0.289357 0.297322 0.302958 0.303824 0.308659 0.314865 0.318847 0.326923 0.328551 0.332824 0.337117 0.342491 0.344331 0.347357 0.350691 0.358839 0.361637 0.365553 0.374524 0.377229 0.385468 0.390352 0.397381 0.406744 0.412339 0.415465 0.419804 0.425307 0.433852 0.436185 0.438845 0.450151 0.463348 0.467403 0.470165 0.475537 0.480699 0.505560 0.509335 0.518582 0.519686 0.534195 0.543737 0.567275 0.579025 0.595318 0.601143 0.617103 0.626932 0.636445 0.671195 0.682028 0.687319 0.699957 0.719543 0.737621 0.750633 0.793023 0.798770 0.823137 0.831576 0.834043 0.845045 0.859916 0.867846 0.888912 0.919113 0.937931 0.944967 0.958170 0.962242 0.969023 0.980596 0.992320 0.998077 1.017450 1.030803 1.036829 1.041586 1.049518 1.057769 1.066167 1.080092 1.084892 1.093318 1.112125 1.117592 1.123966 1.128231 1.135612 1.147522 1.151091 1.161315 1.176368 1.179929 1.200950 1.217962 1.263677 1.270257 1.303930 1.309912 1.319742 1.341436 1.346950 1.369708 1.399483 1.436923 1.505417 1.512701 1.727653 1.739640 22.309599 22.422610 22.432021 22.538335 22.549545 22.571465 22.594504 22.624387 22.628454 22.634867 22.641277 22.646987 22.659616 22.665327 22.686134 22.724542 22.796998 31.504374 31.519697 41.564044 41.571564 29.117170 29.117179 22.044270 22.044302 15.957772 15.957771 15.955874 15.956283 15.955193 15.960621 15.955970 15.960655 15.955989 15.956028 15.954667 15.952600 15.954103 15.957131 15.957126 15.957007 15.957012 2.440437 2.441153 2.092036 2.128198 1.592630 1.382242 1.387459 1.542946 1.617182 1.499889 1.518354 1.513830 1.363247 1.361376 1.545575 1.611136 1.451379 1.483531 1.447551 1.498420 1.476468 1.268973 1.315944 1.190543 1.328089 1.262170 1.243887 1.295530 1.010934 1.060559 1.107942 1.125922 1.317301 1.283176 1.175273 1.311809 1.308147 1.875229 1.916647 1.086665 1.082377 1.168623 1.403786 1.345806 1.203929 1.426860 1.287297 1.257003 1.188125 1.253832 1.348603 1.207039 1.722894 1.537248 2.351322 1.546238 2.362862 1.572765 1.823469 1.753736 1.810352 1.958448 1.229135 1.226597 1.111982 1.347360 1.190026 1.130733 1.506505 1.285736 1.083552 1.230216 1.222877 1.176042 1.264738 1.250783 1.153779 1.235798 1.160324 1.225653 1.196218 1.178536 1.152256 1.102265 1.181059 1.117562 1.294666 1.433808 1.329045 1.342899 1.266037 1.268820 1.242449 1.271313 1.519789 1.244579 1.455060 1.215064 1.499084 1.335181 1.448428 1.411491 1.635617 1.371190 1.793880 1.372263 1.280802 1.373570 1.463359 1.376862 1.499184 1.766456 1.681182 1.395723 1.460800 1.468042 1.278733 1.321426 1.700111 1.667088 1.721293 1.594796 1.686349 1.477868 1.791368 2.192201 1.825021 1.937425 1.863389 1.768511 1.924413 2.058500 2.285775 2.121258 1.988915 2.050813 2.190714 2.480786 2.282893 1.954171 2.233851 2.312232 2.259044 2.125116 2.272300 1.967788 2.202238 1.813306 2.170751 2.654658 1.872880 2.340812 2.048582 2.115353 2.142122 2.058124 2.536001 2.959047 2.231199 2.064530 2.239419 2.251521 2.210354 2.564976 2.301891 2.476497 2.627571 2.628112 2.711973 2.706665 2.786201 2.916243 2.760399 2.718752 2.954689 2.805821 2.907608 2.941857 3.005221 3.046994 2.988239 3.008986 2.978710 2.887391 2.788542 2.787649 2.766284 2.818795 2.832020 2.623965 2.814522 2.600031 2.634837 2.750142 2.697281 2.715787 2.689798 2.658612 2.663978 2.728113 2.760596 2.749355 2.691547 2.692708 2.910834 2.836827 2.647644 2.632866 2.763363 2.703907 2.973902 2.872449 2.853306 2.957955 2.901277 3.139093 3.729271 3.736149 5.103286 5.067631 57.410977 57.410657 57.411080 57.406523 57.405305 57.410774 57.406018 57.397749 57.397077 57.397200 57.395780 57.395004 57.372013 57.371511 57.393394 57.398839 57.384078 80.071521 80.072488 105.844468 105.844476 9.174622214725D+02 PT10453S 2018-04-27T17:54:20.000+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 N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.258167 -0.255126 -0.466320 -0.465841 -0.034121 -0.031103 -0.568090 -0.556184 0.366105 -0.691787 -0.706591 0.207218 -0.701519 -0.700950 0.209309 0.531549 0.266164 -0.629564 -0.395044 -0.386360 -0.853486 0.207336 0.200407 0.209213 0.239106 0.206925 0.233771 0.252104 0.202729 0.209881 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 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36 37 38 39 40 41 42 43 44 45 46 47 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.263315 -0.257311 -0.465886 -0.458633 -0.033646 -0.034397 -0.570284 -0.565016 0.367625 -0.688671 -0.708022 0.207373 -0.690029 -0.706561 0.195888 0.542410 0.265118 -0.632405 -0.400237 -0.384747 -0.853593 0.208073 0.206391 0.209901 0.241628 0.212208 0.238633 0.245299 0.202989 0.212869 0.197894 0.231462 0.221425 0.248700 0.201171 0.210985 0.202274 0.231678 0.218193 0.331462 0.304274 0.313672 0.309830 0.228797 0.226467 0.228503 0.249559 0.00000 -1.63428685e+00 1.12563903e-01 2.22359491e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1539 0.2861 0.5652 4.2020 -115.7992 -124.2077 -130.7047 19.9306 -3.8955 -0.9475 7.7713 -0.6372 -7.1342 19.9306 -3.8955 -0.9475 -110.3507 -54.3966 -16.3032 -2.6906 40.2667 -16.0315 9.3237 -1.0883 7.8002 -10.2865 -9807.9125 -2533.9022 -698.9454 157.3286 -64.1569 -13.1613 -90.8500 -39.5961 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AuxInfo=1/0/N:13,14,10,11,21,20,19,8,7,18,6,5,17,16,9,15,12,4,3,2,1/E:(1,2)(3,4)/CRV:6.3,7.3,10.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:47O1O1NNCCCCC3CCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3;s5;s5;s1s3s7;s6;s6;s2s4s8;s4;s9;s9s16;s16;s17s19;s17;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s13;s13;s13;s14;s14;s14;s3;s18;s4;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000282980 EM64L-G09RevD.01 27-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C17H26N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.1940999999998 0 1 AuxInfo=1/0/N:13,14,10,11,21,20,19,8,7,18,6,5,17,16,9,15,12,4,3,2,1/E:(1,2)(3,4)/CRV:6.3,7.3,10.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:47O1O1NNCCCCC3CCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3;s5;s5;s1s3s7;s6;s6;s2s4s8;s4;s9;s9s16;s16;s17s19;s17;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s13;s13;s13;s14;s14;s14;s3;s18;s4;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7127.inp" -scrdir="/scratch/" chk=000282980-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 000282980 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000438 0.000077 0.104391 0.025223 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.519057e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1642.8139063566 262 608 262 79 79 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 0 264.1940999999998 AuxInfo=1/0/N:13,14,10,11,21,20,19,8,7,18,6,5,17,16,9,15,12,4,3,2,1/E:(1,2)(3,4)/CRV:6.3,7.3,10.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:47O1O1NNCCCCC3CCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3;s5;s5;s1s3s7;s6;s6;s2s4s8;s4;s9;s9s16;s16;s17s19;s17;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s13;s13;s13;s14;s14;s14;s3;s18;s4;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.045415 0.000000 2.350388 6.754241 0.000000 4.769804 2.347837 4.897257 0.000000 3.263604 9.674444 3.436865 7.582169 0.000000 7.430862 3.261423 8.041382 3.437744 10.135722 0.000000 2.454248 8.947724 2.463695 6.845688 1.566143 9.707101 0.000000 6.762171 2.456321 7.297475 2.463723 9.700864 1.566772 9.048559 0.000000 3.001932 5.391343 1.426154 3.724262 4.733846 6.968416 3.853488 6.181766 0.000000 3.215313 9.753132 4.266783 7.553797 1.546123 9.709037 2.581026 9.411495 5.374131 0.000000 3.927862 9.357914 3.396998 7.474846 1.547241 9.970719 2.580059 9.657005 4.490679 2.554450 0.000000 1.270528 7.434619 1.397268 5.315040 2.591838 8.231031 1.531137 7.535430 2.551832 3.147778 3.114566 0.000000 8.599266 3.219475 8.891539 4.277298 11.154930 1.546253 10.752910 2.580060 7.697222 10.835216 10.817782 9.265910 0.000000 6.617078 3.907770 7.317706 3.391934 9.053806 1.547366 8.818639 2.581222 6.384894 8.540972 8.825164 7.413951 2.553885 0.000000 6.152137 1.269728 6.237435 1.397375 8.951699 2.590630 8.240310 1.531529 4.988080 8.886569 8.778553 6.710028 3.152823 3.103579 0.000000 4.251861 2.992353 3.771369 1.424954 6.761639 4.729540 5.972108 3.851101 2.453999 6.994507 6.532076 4.474492 5.380418 4.476167 2.547952 0.000000 4.410436 5.373882 2.444191 4.278500 5.687171 7.479925 4.865429 6.694570 1.431869 6.523070 5.175743 3.790700 7.953240 7.016172 5.308053 2.855445 0.000000 2.895009 4.383511 2.481165 2.416408 5.393593 5.653452 4.565079 4.836659 1.413358 5.665908 5.299295 3.058869 6.502575 5.133254 3.763851 1.417862 2.471838 0.000000 5.336288 2.918685 4.268143 2.502163 7.467683 5.419646 6.677298 4.591919 2.842407 7.914099 7.030307 5.282808 5.706008 5.306233 3.085988 1.417847 2.480135 2.458869 0.000000 5.364188 4.285447 3.723152 3.763753 6.978439 6.772477 6.183515 5.983171 2.431374 7.679692 6.417824 4.975465 7.035614 6.513673 4.490347 2.430726 1.411655 2.804676 1.411047 0.000000 5.196142 6.785306 2.886791 5.798148 5.665799 8.969400 4.912982 8.210009 2.576005 6.787365 5.017051 4.262128 9.385184 8.451654 6.806179 4.375032 1.519679 3.871782 3.866798 2.551043 0.000000 4.217130 10.730734 4.296417 8.644494 1.110357 11.237542 2.147201 10.778846 5.661483 2.163038 2.163392 3.498522 12.263505 10.158095 10.021979 7.790665 6.520515 6.412076 8.445256 7.863747 6.304652 0.000000 7.990947 4.221075 8.838188 4.292554 10.764843 1.110325 10.347055 2.148560 7.840974 10.215802 10.704431 8.897928 2.163733 2.163822 3.498280 5.653584 8.449373 6.480066 6.436452 7.796505 9.950968 11.854690 0.000000 3.326446 9.281644 2.557785 7.319815 2.191990 10.362432 1.108490 9.632086 3.967650 3.521639 2.836376 2.187446 11.323164 9.537303 8.694557 6.292129 4.706057 4.942378 6.793281 6.093471 4.437746 2.421117 11.064740 0.000000 2.635127 9.449895 3.273219 7.262640 2.185267 10.064124 1.105016 9.343013 4.584886 2.764511 3.520340 2.133830 11.211022 9.229907 8.656073 6.523738 5.683950 5.114024 7.343465 6.955961 5.807879 2.472761 10.614487 1.787541 0.000000 6.196620 3.327771 7.043541 2.555871 9.254882 2.193838 8.572437 1.108431 6.078177 8.870457 9.376466 7.094833 3.520980 2.846770 2.187178 3.965802 6.798342 4.677561 4.964837 6.288657 8.313492 10.310557 2.418831 9.225596 8.753553 0.000000 7.661096 2.640247 8.124445 3.272407 10.668523 2.186421 9.930466 1.105109 6.962798 10.420986 10.648067 8.412582 2.756757 3.521674 2.134408 4.582223 7.368705 5.658029 5.141054 6.543731 8.866779 11.733099 2.481635 10.467237 10.191452 1.787981 0.000000 2.603157 8.810054 3.932325 6.606996 2.199865 8.626985 2.860593 8.378543 4.819266 1.103801 2.850200 2.845570 9.763762 7.445591 7.908186 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2.892750 8.679557 3.791855 2.821896 1.105856 2.844120 9.745490 7.780342 7.798325 5.624951 4.515541 4.471999 6.143091 5.642081 4.605059 3.097067 9.696986 3.291675 3.879339 8.455868 9.684281 2.671585 3.131074 3.851750 1.792465 0.000000 4.825644 10.137304 4.474366 8.290219 2.193553 10.557189 3.538577 10.378288 5.491183 2.801545 1.105178 4.146287 11.377554 9.314314 9.554869 7.408008 6.126006 6.229163 7.899629 7.308487 5.928648 2.497107 11.268717 3.813334 4.356107 10.110929 11.403276 3.211342 2.568386 3.803310 1.785373 1.784230 0.000000 8.359341 2.587875 8.370994 3.942595 10.784708 2.198593 10.374083 2.849677 7.111623 10.601400 10.336160 8.890690 1.103707 2.855218 2.840828 4.826527 7.207361 6.033852 4.932201 6.205162 8.587487 11.887536 3.093343 10.861778 10.916889 3.884581 3.109995 9.561272 11.126053 11.158545 10.685491 9.255316 10.910886 0.000000 9.209908 4.237775 9.564744 5.157904 11.610850 2.191568 11.340958 3.540013 8.422885 11.207286 11.214980 9.892720 1.105957 2.770239 4.156550 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3.780594 6.135323 4.482990 4.475539 5.607152 7.531405 9.604616 3.096353 8.918495 8.797408 3.303200 3.873874 7.059207 8.587641 8.690903 8.648951 7.048860 8.623541 2.674717 3.117203 3.851707 1.791610 0.000000 7.406094 4.806014 8.148552 4.470268 9.631565 2.192934 9.545737 3.539346 7.272372 9.024390 9.337758 8.203116 2.799499 1.105304 4.136401 5.476964 7.883335 6.083447 6.235846 7.390535 9.269761 10.726555 2.497237 10.298618 9.975965 3.822371 4.357273 7.927405 9.371909 9.514033 9.987972 8.287179 9.717055 3.219165 2.558795 3.797665 1.786400 1.784092 0.000000 3.219138 7.457742 1.021389 5.762189 3.414426 8.935297 2.514773 8.198621 2.078328 4.549910 3.195284 2.054512 9.702633 8.205557 7.057698 4.531687 2.547888 3.362965 4.777230 3.951032 2.400531 4.094795 9.770707 2.186069 3.435124 8.000361 9.001192 4.426674 5.357420 5.121589 2.835557 2.979803 4.270405 9.112218 10.367661 10.408707 7.842021 7.444242 9.011123 0.000000 2.142357 4.903167 2.697111 2.644285 5.044693 5.577949 4.252266 4.805237 2.159834 5.066371 5.195132 2.731498 6.640227 4.959585 4.037789 2.196070 3.450630 1.093643 3.458181 3.898053 4.734493 6.080766 6.266997 4.843674 4.636616 4.415693 5.690091 4.225534 5.954504 5.419396 5.589168 4.411649 6.091119 6.338588 7.347218 7.316599 4.430653 4.489051 5.889599 3.702497 0.000000 4.258561 3.222519 4.872765 1.022648 7.228280 3.426412 6.526073 2.523919 3.922326 7.028499 7.281232 5.015473 4.569570 3.208105 2.061372 2.075351 4.765434 2.511291 3.377362 4.506020 6.260484 8.291570 4.098315 7.128136 6.833035 2.191768 3.442187 6.048524 7.813499 7.341862 7.716001 6.371696 8.073363 4.447987 5.370843 5.146328 2.836269 3.002849 4.282920 5.825584 2.289234 0.000000 6.339725 2.211485 5.358595 2.754301 8.534645 5.120183 7.763538 4.327527 3.932836 8.934918 8.058757 6.355066 5.151226 5.246577 2.805501 2.176742 3.469113 3.444721 1.090454 2.190158 4.740921 9.522135 6.157910 7.880975 8.415228 4.912760 4.709665 8.138200 9.670686 9.520003 8.026913 7.140504 8.892160 4.300165 6.024618 5.527422 5.628754 4.450838 6.141249 5.850272 4.359791 3.756448 0.000000 6.406268 4.719760 4.601382 4.656030 7.790054 7.452455 7.024947 6.699704 3.424847 8.590741 7.115752 5.922489 7.520098 7.277475 5.172421 3.420484 2.161278 3.901164 2.161717 1.096494 2.736846 8.618002 8.506684 6.812790 7.835162 7.120046 7.160646 8.040433 9.294314 9.270170 6.758048 6.385367 7.965809 6.599986 8.288187 7.979715 7.528404 6.334749 8.108765 4.647300 4.994541 5.480447 2.508462 0.000000 5.183837 7.409162 2.895268 6.302413 5.076105 9.331340 4.599492 8.717195 2.924088 6.251410 4.211896 4.156188 9.764117 8.643417 7.363479 4.910668 2.196773 4.257531 4.533622 3.296367 1.109698 5.673025 10.310551 4.121528 5.603306 8.800175 9.463447 6.082304 6.827532 7.023849 3.535659 3.858017 5.030229 8.972071 10.381871 10.467400 8.556560 7.694076 9.375206 2.240455 5.004404 6.682393 5.430917 3.511938 0.000000 5.190886 7.411368 2.907202 6.300737 5.587346 9.613541 4.633673 8.729387 2.927670 6.811264 5.176268 4.170576 10.124807 9.147772 7.366422 4.908081 2.195308 4.258420 4.527885 3.289618 1.109231 6.102361 10.548173 3.991085 5.413855 8.733411 9.346858 6.681138 7.581772 7.360626 4.502706 4.955545 6.152539 9.377325 10.887386 10.690225 8.996575 8.293503 10.018162 2.271438 5.006337 6.683719 5.423501 3.502090 1.792259 0.000000 6.252876 6.897010 3.972444 6.274004 6.710128 9.336429 6.002186 8.590172 3.481169 7.844116 5.958366 5.356544 9.585173 8.911547 7.116056 4.862507 2.166676 4.638463 4.046896 2.636332 1.102317 7.316912 10.361612 5.478984 6.896214 8.815663 9.168816 7.582479 8.497824 8.545967 5.294937 5.533556 6.799097 8.706481 10.295732 10.145323 8.973158 7.946665 9.711739 3.495514 5.596624 6.869621 4.728616 2.356538 1.775746 1.776089 0.000000 C17H26N2O2 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 0 264.1940999999998 AuxInfo=1/0/N:13,14,10,11,21,20,19,8,7,18,6,5,17,16,9,15,12,4,3,2,1/E:(1,2)(3,4)/CRV:6.3,7.3,10.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:47O1O1NNCCCCC3CCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3;s5;s5;s1s3s7;s6;s6;s2s4s8;s4;s9;s9s16;s16;s17s19;s17;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s13;s13;s13;s14;s14;s14;s3;s18;s4;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4645405 0.1309217 0.1106434 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= 15931 NPrTT= 79920 LenC2= 13289 LenP2D= 40728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.84D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 254 254 254 254 254 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -921.630298612934 -921.517311108675 0.112987504258 -921.971736482847 -0.454425374172 -921.990105639874 -0.018369157026 -922.182161633547 -0.192055993673 -922.195713098834 -0.013551465287 -922.196270573857 -0.000557475023 -922.196480017471 -0.000209443614 -922.196492518702 -0.000012501231 -922.196530572537 -0.000038053835 -922.196535923213 -0.000005350676 -922.196533672744 0.000002250469 -922.196536648370 -0.000002975626 -922.196536767871 -0.000000119501 -922.196536771723 -0.000000003852 -922.196536772044 -0.000000000321 -922.196536772040 0.000000000004 -922.196536772084 -0.000000000044 -922.196536772 18 9.174624241589e+02 -5.432212322952e+03 1.949739455665e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228160 IEndB= 228160 NGot= 402653184 MDV= 402510571 LenX= 402510571 LenY= 402441486 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= 402652448 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= 1.45D-14 1.00D-09 XBig12= 4.86D+02 1.36D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 1.43D+02 2.34D+00. 141 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 3.15D-01 4.59D-02. 141 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 1.00D-04 5.75D-04. 70 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 8.36D-09 8.87D-06. 5 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 6.73D-13 6.76D-08. 2 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 9.30D-16 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.36D-14 Solved reduced A of dimension 641 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.555 0.487 218.300 1.282 19.728 143.773 468.854 -8.581 405.635 -1.909 68.881 238.452 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5728.900S 2018-04-27T18:18:33.000+02:00 -18.74013 -18.73117 -14.04607 -14.03840 -10.00842 -10.00010 -9.95468 -9.95064 -9.91740 -9.91699 -9.91228 -9.90963 -9.90799 -9.90452 -9.90378 -9.90004 -9.89330 -9.89015 -9.88213 -9.87811 -9.87127 -0.95268 -0.94418 -0.86725 -0.85723 -0.77276 -0.73867 -0.73196 -0.70527 -0.68320 -0.65357 -0.64451 -0.62195 -0.61572 -0.60812 -0.58333 -0.56378 -0.53912 -0.52349 -0.51091 -0.50013 -0.48948 -0.44236 -0.43932 -0.42742 -0.42154 -0.41735 -0.41029 -0.40006 -0.39248 -0.38958 -0.38512 -0.38110 -0.37187 -0.37139 -0.36401 -0.35712 -0.35385 -0.34958 -0.34211 -0.33798 -0.33116 -0.32709 -0.32242 -0.32025 -0.31512 -0.31041 -0.29589 -0.29465 -0.29113 -0.28706 -0.28519 -0.28369 -0.27197 -0.25118 -0.20473 -0.20404 -0.19607 -0.18677 -0.05530 -0.04603 -0.01387 0.00988 0.03402 0.04934 0.08762 0.09310 0.10103 0.10278 0.10884 0.11143 0.11385 0.11650 0.12269 0.12359 0.12685 0.13232 0.13448 0.13803 0.13978 0.14393 0.14608 0.14950 0.15101 0.15643 0.16201 0.16899 0.17037 0.17885 0.18124 0.18770 0.19035 0.19445 0.19507 0.19869 0.20727 0.20836 0.21329 0.21669 0.22216 0.22597 0.22700 0.23474 0.24349 0.25428 0.25985 0.26707 0.27097 0.27780 0.27988 0.28938 0.29733 0.30296 0.30384 0.30865 0.31486 0.31885 0.32691 0.32856 0.33281 0.33712 0.34249 0.34434 0.34736 0.35069 0.35883 0.36164 0.36556 0.37453 0.37725 0.38548 0.39038 0.39740 0.40676 0.41235 0.41548 0.41982 0.42533 0.43386 0.43621 0.43888 0.45016 0.46335 0.46741 0.47016 0.47554 0.48070 0.50555 0.50933 0.51859 0.51969 0.53420 0.54374 0.56727 0.57902 0.59531 0.60114 0.61710 0.62693 0.63645 0.67117 0.68204 0.68733 0.69996 0.71953 0.73762 0.75064 0.79303 0.79877 0.82315 0.83157 0.83405 0.84506 0.85992 0.86785 0.88892 0.91911 0.93793 0.94497 0.95818 0.96224 0.96904 0.98060 0.99233 0.99808 1.01745 1.03079 1.03682 1.04158 1.04952 1.05777 1.06617 1.08009 1.08489 1.09331 1.11213 1.11759 1.12397 1.12824 1.13561 1.14753 1.15108 1.16131 1.17637 1.17992 1.20096 1.21796 1.26368 1.27025 1.30394 1.30993 1.31975 1.34144 1.34695 1.36972 1.39949 1.43691 1.50538 1.51271 1.72764 1.73963 22.30960 22.42261 22.43202 22.53834 22.54955 22.57147 22.59451 22.62439 22.62845 22.63487 22.64128 22.64700 22.65962 22.66534 22.68614 22.72455 22.79700 31.50437 31.51969 41.56404 41.57156 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 N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.263315 -0.257235 -0.465945 -0.458522 -0.033700 -0.034048 -0.570210 -0.565012 0.367732 -0.688756 -0.707967 0.207338 -0.690048 -0.706771 0.195688 0.542263 0.265106 -0.632422 -0.400116 -0.384714 -0.853591 0.208080 0.206328 0.209887 0.241618 0.212185 0.238618 0.245340 0.203013 0.212889 0.197876 0.231459 0.221429 0.248677 0.201160 0.210964 0.202290 0.231708 0.218208 0.331460 0.304255 0.313679 0.309814 0.228781 0.226464 0.228505 0.249561 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 O O N N C C C C C C C C C C C C C C C C C -0.263315 -0.257235 -0.134485 -0.144843 0.174379 0.172280 -0.118706 -0.114210 0.367732 -0.027513 -0.057204 0.207338 -0.029247 -0.054566 0.195688 0.542263 0.265106 -0.328167 -0.090303 -0.155933 -0.149062 0.00000 1.63032625e+00 -1.50874617e-01 2.29112664e-01 2.95555049e+02 4.86698813e-01 2.18300283e+02 1.28242716e+00 1.97281282e+01 1.43772614e+02 -20.3568 -9.9659 -6.2682 -4.1376 -0.0007 0.0003 0.0007 20.9465 31.5940 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.4441 20.2070 31.1081 35.1525 47.7108 58.7183 74.8900 87.1926 106.5497 133.5150 152.2226 179.5825 191.3539 194.4331 196.9339 214.7937 239.8166 247.0064 254.9462 263.1211 280.4142 290.5542 322.6652 339.5744 357.5324 359.8038 370.8147 385.7376 432.9206 452.8042 459.4574 476.1149 505.4082 546.2793 592.7837 617.2020 631.2242 650.2840 673.2786 719.1976 732.3999 734.2767 772.1613 780.1683 792.9663 814.2042 845.9604 873.9125 896.1880 908.4633 921.7661 923.0675 923.6434 924.4410 952.4899 961.3400 964.6922 966.5193 975.2828 981.2937 999.1294 1042.4641 1070.8591 1073.5483 1099.2283 1100.8037 1124.6186 1171.6398 1182.1162 1186.9149 1195.5848 1201.4815 1219.1830 1248.5601 1258.6107 1262.9140 1263.9769 1275.8368 1309.0493 1326.7670 1328.1858 1343.1810 1346.4871 1372.9698 1380.7377 1382.6275 1393.6522 1399.2968 1401.2743 1409.2076 1450.5952 1457.0762 1461.3035 1464.1001 1466.7863 1468.7112 1471.0862 1480.3901 1481.5542 1484.8523 1486.2699 1486.3734 1488.5804 1511.8448 1526.3086 1595.1022 1612.4578 1615.8126 1632.0657 2948.5594 2964.5835 2964.8385 2968.2650 2968.3200 2979.6277 2980.3600 2986.2930 2986.8248 3015.6779 3057.9124 3058.0646 3061.9606 3062.6105 3071.6967 3073.4000 3074.4379 3076.2384 3085.5245 3089.1097 3089.7686 3130.1520 3156.0342 3200.9850 3529.6849 3544.8788 3.1414 3.3670 3.7067 4.5987 3.5955 3.2018 4.2173 4.3907 3.3444 4.1552 3.8373 2.3882 1.9332 1.2885 1.4250 1.2095 2.5429 1.1176 1.1692 3.7492 4.0874 4.7034 3.8749 3.1129 2.2044 2.3844 2.2592 2.4631 3.2239 2.8880 2.9684 2.9356 3.3145 3.5568 4.2914 2.2858 4.3588 1.3062 1.6051 4.3722 3.4911 3.5467 4.6533 4.2275 3.2602 3.5573 1.3129 2.3901 1.5788 2.0652 1.6849 1.5430 1.6739 1.5855 2.0102 1.6040 1.8170 1.8376 1.3241 1.9145 2.1817 1.5150 1.7688 1.6792 1.4743 1.4720 1.8590 1.7906 2.0387 2.1560 2.1212 1.9350 1.5375 1.4277 1.4810 1.5387 1.5864 1.7953 2.3248 1.5105 1.5143 1.4147 1.3669 3.9970 1.2388 1.2178 1.2807 1.2454 1.2627 3.0518 1.5369 1.1147 1.2508 1.0513 1.0477 1.0711 1.0684 1.0595 1.0541 1.0572 1.1076 1.1464 1.2010 2.1245 2.3086 7.0148 4.9999 3.7290 5.8321 1.0401 1.0784 1.0787 1.0372 1.0365 1.0404 1.0426 1.0617 1.0639 1.0977 1.0983 1.0989 1.0985 1.0990 1.1000 1.0998 1.0993 1.0993 1.0944 1.0993 1.0993 1.0907 1.0927 1.0947 1.0764 1.0758 0.0007 0.0008 0.0021 0.0033 0.0048 0.0065 0.0139 0.0197 0.0224 0.0436 0.0524 0.0454 0.0417 0.0287 0.0326 0.0329 0.0862 0.0402 0.0448 0.1529 0.1894 0.2339 0.2377 0.2115 0.1660 0.1819 0.1830 0.2159 0.3560 0.3489 0.3692 0.3921 0.4988 0.6254 0.8885 0.5130 1.0233 0.3254 0.4287 1.3324 1.1033 1.1267 1.6347 1.5160 1.2078 1.3894 0.5536 1.0755 0.7471 1.0042 0.8435 0.7746 0.8414 0.7983 1.0745 0.8734 0.9963 1.0114 0.7421 1.0862 1.2832 0.9700 1.1951 1.1402 1.0495 1.0509 1.3853 1.4483 1.6785 1.7895 1.7865 1.6457 1.3465 1.3113 1.3822 1.4459 1.4933 1.7218 2.3472 1.5666 1.5739 1.5037 1.4602 4.4393 1.3915 1.3716 1.4656 1.4368 1.4608 3.5707 1.9054 1.3943 1.5737 1.3278 1.3281 1.3613 1.3623 1.3681 1.3632 1.3734 1.4415 1.4923 1.5679 2.8611 3.1687 10.5158 7.6593 5.7361 9.1528 5.3279 5.5843 5.5866 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