Gaussian 09 GINC-KIMIK2065 CBGUSER 000025530 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 362.23109999999974 0 1 AuxInfo=1/0/N:28,26,27,20,24,25,17,23,21,22,11,12,9,10,13,14,18,19,15,16,7,8,6,3,4,1,2,5/E:(2,3)(5,6)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(24,25)(26,27)/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1,27.1/rA:45O1O1O1O1ONNNC3C3C3C3C3C3C3C3CC3C3CC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;s11;s7s9s11;s8s10s12;s1s6s9;s2s6s10;s6;s3s11;s4s12;s17;s18;s19s21;s5s20;s21;s22;s24;s25s26;s5;s17;s17;s20;s20;s7;s7;s8;s8;s23;s23;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6514.inp" -scrdir="/scratch/" chk=000025530.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000025530 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 16 16 16 16 16 14 14 14 12 12 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 15.9949146 15.9949146 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 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 0 0 0 0 0 2 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 17 17 17 18 19 20 20 20 21 21 22 23 23 24 24 25 25 26 26 27 28 28 28 15 16 18 19 23 28 15 16 17 13 33 34 14 35 36 10 13 15 14 16 12 13 18 14 19 20 29 30 21 22 23 31 32 22 24 25 37 38 26 39 27 40 27 41 42 43 44 45 1.2171 1.2173 1.2248 1.2247 1.4215 1.4211 1.3786 1.3791 1.4496 1.4072 1.0099 1.0113 1.4071 1.0099 1.0113 1.3853 1.3798 1.4628 1.3799 1.4624 1.4114 1.4036 1.4778 1.4037 1.4778 1.523 1.096 1.096 1.4767 1.4766 1.5238 1.0978 1.0977 1.3959 1.4004 1.4004 1.0962 1.0963 1.3951 1.0868 1.3951 1.0867 1.3932 1.0862 1.0862 1.0933 1.0943 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 15 15 16 13 13 33 14 14 35 10 10 13 9 9 14 12 12 13 11 11 14 7 7 9 8 8 10 1 1 6 2 2 6 6 6 6 20 20 29 3 3 11 4 4 12 17 17 17 23 23 31 18 18 22 19 19 21 5 5 5 20 20 37 21 21 26 22 22 27 24 24 27 25 25 26 5 5 5 43 43 44 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 28 16 17 17 33 34 34 35 36 36 13 15 15 14 16 16 13 18 18 14 19 19 9 11 11 10 12 12 6 9 9 6 10 10 20 29 30 29 30 30 11 21 21 12 22 22 23 31 32 31 32 32 22 24 24 21 25 25 20 37 38 37 38 38 26 39 39 27 40 40 27 41 41 26 42 42 43 44 45 44 45 45 111.5329 112.52 123.7411 123.7389 120.9264 120.1483 118.9253 120.9274 120.146 118.9259 122.0053 108.0989 129.8957 122.0184 108.0641 129.9174 120.7892 120.1975 119.0134 120.7811 120.2043 119.0146 119.3682 123.4257 117.2062 119.366 123.4342 117.1998 129.5232 124.833 105.6437 129.2985 125.029 105.6725 112.5236 108.3088 108.3843 109.6453 109.653 108.2203 122.3664 118.4104 119.2231 122.354 118.4226 119.2233 112.8098 110.0939 110.0305 109.2195 109.3162 105.0782 120.5742 119.527 119.8988 120.5776 119.5328 119.8896 108.7722 109.5052 109.6597 110.0517 109.9636 108.8771 120.0196 121.4874 118.493 120.024 121.487 118.4891 120.0847 119.953 119.9623 120.0832 119.9537 119.9631 108.354 110.5253 110.5212 108.6002 108.6115 110.1646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 28 28 28 23 23 23 16 16 17 17 15 15 17 17 15 15 15 16 16 16 33 33 34 34 35 35 36 36 13 13 15 15 10 10 15 15 10 10 13 13 9 9 16 16 9 9 14 14 13 13 18 18 12 12 18 18 12 12 13 13 11 11 19 19 11 11 14 14 6 6 6 29 29 29 30 30 30 3 3 11 11 4 4 12 12 17 17 17 31 31 31 32 32 32 18 18 24 24 18 18 22 22 19 19 21 21 21 21 39 39 22 22 40 40 24 24 41 41 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 23 23 23 28 28 28 15 15 15 15 16 16 16 16 17 17 17 17 17 17 13 13 13 13 14 14 14 14 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 12 12 12 12 13 13 13 13 18 18 18 18 14 14 14 14 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 20 37 38 43 44 45 1 9 1 9 2 10 2 10 20 29 30 20 29 30 9 11 9 11 10 12 10 12 14 16 14 16 7 11 7 11 1 6 1 6 8 12 8 12 2 6 2 6 14 19 14 19 7 9 7 9 3 21 3 21 8 10 8 10 4 22 4 22 23 31 32 23 31 32 23 31 32 22 24 22 24 21 25 21 25 5 37 38 5 37 38 5 37 38 19 25 19 25 26 39 26 39 27 40 27 40 27 41 27 41 26 42 26 42 25 42 25 42 -178.9177 60.7792 -58.6293 -179.8065 61.3089 -60.9105 179.8084 -0.2884 -0.1947 179.7086 -179.8081 0.2993 0.1949 -179.6977 90.0007 -31.3708 -148.5663 -90.0027 148.6259 31.4304 179.9567 -0.0547 0.0472 -179.9643 -179.8757 0.1818 -0.1641 179.8934 0.0141 -179.9193 179.9516 0.0181 179.9642 -0.0251 0.0417 -179.9476 -179.9339 0.157 -0.0031 -179.9121 -179.9322 0.0138 -0.0147 179.9314 179.9152 -0.1864 -0.0113 179.8872 0.019 -179.9849 -179.9701 0.026 -179.9801 0.0086 0.0091 179.9979 -179.9672 -0.0496 0.0435 179.9611 179.9139 -0.0298 -0.0822 179.9741 -179.8931 0.0146 0.1031 -179.9892 -179.1839 -56.8999 58.4536 -58.5777 63.7063 179.0598 60.1088 -177.6072 -62.2537 179.9531 -0.0402 0.0322 -179.9611 179.8791 -0.1392 -0.0323 179.9495 -179.2717 -59.3072 60.6279 57.9546 177.9191 -62.1458 -56.5093 63.4552 -176.6097 0.0084 -179.9732 -179.9984 0.02 179.9742 -0.0096 -0.0191 179.9971 -179.9928 0.0098 -0.011 179.9917 0.0092 -179.9936 179.9934 -0.0094 0.001 179.9992 179.9984 -0.0034 -0.0001 -179.9983 -179.9974 0.0045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 270 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 45 45 45 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= 20503 NPrTT= 106669 LenC2= 15783 LenP2D= 49011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 5.91D-05 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00432 0.00458 0.01035 0.01060 0.01294 0.01328 0.01413 0.01433 0.01512 0.01532 0.01586 0.01587 0.01597 0.01599 0.01611 0.01722 0.01759 0.01782 0.01796 0.01875 0.01898 0.01961 0.01979 0.01999 0.02104 0.02113 0.02119 0.02120 0.02159 0.02162 0.02169 0.02191 0.03759 0.04369 0.04439 0.04880 0.05399 0.05442 0.05535 0.05770 0.08148 0.09570 0.10094 0.10586 0.11141 0.12041 0.12823 0.13215 0.13572 0.15374 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16071 0.16172 0.21307 0.21979 0.22000 0.22079 0.22375 0.22715 0.23677 0.24501 0.24991 0.24998 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25005 0.25022 0.25324 0.25623 0.29950 0.30031 0.30198 0.32177 0.33135 0.33247 0.33933 0.34050 0.34102 0.34131 0.34146 0.34229 0.34320 0.34445 0.34574 0.34643 0.34889 0.35193 0.35223 0.35252 0.35275 0.37982 0.38353 0.40019 0.41629 0.41889 0.41958 0.42285 0.42680 0.43038 0.44456 0.45125 0.45183 0.45734 0.45758 0.45989 0.46044 0.46055 0.46501 0.47397 0.47892 0.48134 0.48960 0.50554 0.63187 0.75347 0.86900 0.93299 0.96630 RFO step: Lambda=-1.96837566D-06. 1 2 3 0.00138323 0.00000212 0.00000000 0.00000199 0.00000039 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 2.39154 2.39151 2.44256 2.44255 2.76662 2.76135 2.68847 2.68852 2.77750 2.58085 1.94831 1.93430 2.58085 1.94826 1.93431 2.64001 2.68998 2.80513 2.68997 2.80512 2.72871 2.74762 2.79128 2.74759 2.79127 2.92091 2.08888 2.08885 2.80477 2.80477 2.89526 2.08794 2.08795 2.68928 2.68011 2.68011 2.10675 2.10671 2.65956 2.06742 2.65956 2.06742 2.68376 2.06960 2.06960 2.08089 2.10017 2.10017 1.95984 1.93573 2.17366 2.17359 2.03872 2.07134 2.17312 2.03879 2.07133 2.17306 2.14453 1.89532 2.24333 2.14455 1.89533 2.24330 2.11210 2.10162 2.06947 2.11211 2.10163 2.06944 2.09888 2.15776 2.02654 2.09888 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0.00001 0.00001 0.00006 0.00007 0.00008 0.00001 0.00008 0.00001 0.00002 0.00003 0.00003 0.00007 0.00005 0.00005 0.00024 0.00002 -0.00002 -0.00001 0.00004 0.00003 -0.00007 0.00001 0.00004 -0.00004 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00004 0.00005 -0.00009 0.00003 0.00004 -0.00007 0.00011 -0.00005 -0.00006 0.00010 -0.00005 -0.00006 -0.00010 0.00010 0.00000 -0.00009 0.00009 0.00000 0.00009 0.00005 0.00007 -0.00005 -0.00005 -0.00010 -0.00011 0.00020 -0.00007 -0.00011 0.00017 -0.00007 0.00012 -0.00003 -0.00004 -0.00007 -0.00001 0.00003 0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00012 -0.00002 -0.00003 0.00002 0.00002 -0.00011 0.00002 -0.00005 0.00003 0.00002 -0.00005 0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00021 -0.00004 -0.00005 -0.00001 0.00000 -0.00011 -0.00039 -0.00047 -0.00031 0.00009 0.00000 0.00019 -0.00015 0.00022 0.00021 0.00058 0.00027 -0.00038 -0.00009 -0.00073 -0.00012 -0.00015 -0.00009 0.00028 0.00026 0.00032 0.00272 0.00205 0.00067 0.00000 0.00247 0.00188 0.00038 -0.00020 0.00001 -0.00009 -0.00016 -0.00026 -0.00069 -0.00006 -0.00048 0.00015 0.00042 0.00003 0.00023 -0.00015 -0.00065 -0.00010 -0.00052 0.00002 -0.00028 0.00039 -0.00039 0.00028 -0.00031 -0.00028 -0.00024 -0.00021 0.00086 0.00021 0.00079 0.00014 0.00548 -0.00181 0.00556 -0.00173 0.00081 0.00025 0.00078 0.00022 0.00132 0.00164 0.00136 0.00167 -0.00031 -0.00034 -0.00035 -0.00022 -0.00026 -0.00026 -0.00042 -0.00045 -0.00046 -0.00472 -0.00508 0.00242 0.00205 -0.00073 -0.00100 -0.00104 -0.00132 -0.00049 -0.00044 -0.00055 -0.00048 -0.00043 -0.00054 -0.00048 -0.00042 -0.00053 -0.00099 -0.00072 -0.00062 -0.00035 0.00063 0.00034 0.00027 -0.00002 0.00049 0.00028 0.00022 0.00002 -0.00006 -0.00014 0.00025 0.00016 -0.00001 -0.00010 0.00021 0.00011 -0.00008 0.00002 0.00001 0.00010 2.39154 2.39152 2.44264 2.44263 2.76676 2.76148 2.68851 2.68856 2.77764 2.58102 1.94836 1.93434 2.58101 1.94833 1.93435 2.64007 2.69012 2.80531 2.69012 2.80531 2.72883 2.74767 2.79121 2.74765 2.79120 2.92096 2.08891 2.08890 2.80487 2.80487 2.89537 2.08796 2.08798 2.68935 2.68012 2.68011 2.10681 2.10677 2.65965 2.06743 2.65964 2.06743 2.68379 2.06962 2.06962 2.08096 2.10022 2.10022 1.96008 1.93576 2.17364 2.17358 2.03877 2.07137 2.17305 2.03879 2.07137 2.17302 2.14456 1.89531 2.24332 2.14457 1.89531 2.24330 2.11213 2.10167 2.06938 2.11214 2.10168 2.06937 2.09899 2.15771 2.02648 2.09898 2.15772 2.02648 2.19126 2.24267 1.84921 2.19125 2.24269 1.84919 1.95953 1.87219 1.87206 1.92895 1.92892 1.89984 2.12277 2.08589 2.07453 2.12278 2.08588 2.07452 1.94517 1.91809 1.91813 1.90011 1.89982 1.88124 2.10698 2.08591 2.09030 2.10699 2.08589 2.09031 1.86709 1.92239 1.92242 1.93391 1.93396 1.88451 2.09696 2.06198 2.12424 2.09696 2.06197 2.12425 2.09592 2.09462 2.09265 2.09591 2.09462 2.09265 1.85545 1.94668 1.94670 1.90856 1.90855 1.89718 -3.14006 1.03999 -1.03684 3.14127 1.06220 -1.06286 -3.13307 -0.00145 0.02954 -3.12203 3.13310 0.00139 -0.02951 3.12197 1.55825 -0.56410 -2.60271 -1.55950 2.60134 0.56272 -3.13850 0.00314 0.00107 -3.14047 3.13989 -0.00202 -0.00089 3.14038 -0.00004 3.13934 -3.13948 -0.00010 -3.14037 0.00117 -0.00138 3.14016 3.13216 0.00094 -0.00713 -3.13835 3.14010 -0.00120 0.00119 -3.14011 -3.13208 -0.00077 0.00713 3.13844 -0.00017 -3.14097 3.14052 -0.00028 3.14049 -0.00105 -0.00021 3.14143 -3.14037 0.00039 0.00034 3.14110 -3.14001 0.00128 0.00081 -3.14109 3.14134 0.00000 0.00051 -3.14082 -3.14056 -1.03256 1.03496 -1.05099 1.05701 3.12453 1.05324 -3.12194 -1.05442 3.14057 -0.00083 -0.00021 3.14158 -3.14116 0.00022 0.00018 3.14157 -3.13931 -1.04354 1.04803 1.02537 3.12114 -1.07048 -1.02096 1.07481 -3.11680 -0.00007 -3.14146 3.14133 -0.00006 3.14133 -0.00035 -0.00007 3.14143 -3.14125 0.00038 0.00014 -3.14142 0.00011 3.14157 -3.14139 0.00008 -0.00010 3.14159 3.14146 -0.00004 -0.00003 3.14147 -3.14149 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000221 0.000051 0.008885 0.001383 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.905812e-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 1 2 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 17 17 17 18 19 20 20 20 21 21 22 23 23 24 24 25 25 26 26 27 28 28 28 15 16 18 19 23 28 15 16 17 13 33 34 14 35 36 10 13 15 14 16 12 13 18 14 19 20 29 30 21 22 23 31 32 22 24 25 37 38 26 39 27 40 27 41 42 43 44 45 1.2655 1.2655 1.2925 1.2925 1.464 1.4612 1.4227 1.4227 1.4698 1.3657 1.031 1.0236 1.3657 1.031 1.0236 1.397 1.4235 1.4844 1.4235 1.4844 1.444 1.454 1.4771 1.454 1.4771 1.5457 1.1054 1.1054 1.4842 1.4842 1.5321 1.1049 1.1049 1.4231 1.4183 1.4183 1.1148 1.1148 1.4074 1.094 1.4074 1.094 1.4202 1.0952 1.0952 1.1012 1.1114 1.1114 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 23 15 15 16 13 13 33 14 14 35 10 10 13 9 9 14 12 12 13 11 11 14 7 7 9 8 8 10 1 1 6 2 2 6 6 6 6 20 20 29 3 3 11 4 4 12 17 17 17 23 23 31 18 18 22 19 19 21 5 5 5 20 20 37 21 21 26 22 22 27 24 24 27 25 25 26 5 5 5 43 43 44 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 28 16 17 17 33 34 34 35 36 36 13 15 15 14 16 16 13 18 18 14 19 19 9 11 11 10 12 12 6 9 9 6 10 10 20 29 30 29 30 30 11 21 21 12 22 22 23 31 32 31 32 32 22 24 24 21 25 25 20 37 38 37 38 38 26 39 39 27 40 40 27 41 41 26 42 42 43 44 45 44 45 45 112.2904 110.9094 124.5415 124.5376 116.8101 118.679 124.5108 116.8139 118.6785 124.5073 122.8726 108.594 128.5332 122.8737 108.5943 128.5319 121.0143 120.414 118.5718 121.0149 120.4148 118.5703 120.2572 123.6303 116.1124 120.257 123.6309 116.1121 125.5553 128.4902 105.9515 125.5548 128.4913 105.9507 112.2677 107.2654 107.257 110.5239 110.5215 108.859 121.6321 119.501 118.8658 121.6324 119.5023 118.8653 111.4437 109.9002 109.9032 108.8723 108.8517 107.7853 120.7197 119.5147 119.7656 120.7203 119.5134 119.7663 106.9693 110.1459 110.1483 110.8041 110.8065 107.9808 120.1458 118.1457 121.7084 120.1459 118.1453 121.7088 120.0884 120.0123 119.8992 120.0879 120.0127 119.8993 106.298 111.5386 111.5406 109.3531 109.3516 108.7066 -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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 28 28 28 23 23 23 16 16 17 17 15 15 17 17 15 15 15 16 16 16 33 33 34 34 35 35 36 36 13 13 15 15 10 10 15 15 10 10 13 13 9 9 16 16 9 9 14 14 13 13 18 18 12 12 18 18 12 12 13 13 11 11 19 19 11 11 14 14 6 6 6 29 29 29 30 30 30 3 3 11 11 4 4 12 12 17 17 17 31 31 31 32 32 32 18 18 24 24 18 18 22 22 19 19 21 21 21 21 39 39 22 22 40 40 24 24 41 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 23 23 23 28 28 28 15 15 15 15 16 16 16 16 17 17 17 17 17 17 13 13 13 13 14 14 14 14 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 12 12 12 12 13 13 13 13 18 18 18 18 14 14 14 14 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 20 37 38 43 44 45 1 9 1 9 2 10 2 10 20 29 30 20 29 30 9 11 9 11 10 12 10 12 14 16 14 16 7 11 7 11 1 6 1 6 8 12 8 12 2 6 2 6 14 19 14 19 7 9 7 9 3 21 3 21 8 10 8 10 4 22 4 22 23 31 32 23 31 32 23 31 32 22 24 22 24 21 25 21 25 5 37 38 5 37 38 5 37 38 19 25 19 25 26 39 26 39 27 40 27 40 27 41 27 41 26 42 26 42 25 42 25 -179.8898 59.6137 -59.389 179.9761 60.8599 -60.9083 -179.5034 -0.0962 1.6806 -178.9122 179.4982 0.1016 -1.6858 178.9176 89.2885 -32.3119 -149.1196 -89.3688 149.0308 32.223 -179.9788 0.0628 0.0229 -179.9354 179.7614 -0.2233 -0.073 179.9423 -0.0028 179.8759 -179.8696 0.0091 -179.8905 0.0709 -0.0519 179.9095 179.4356 0.0518 -0.4214 -179.8052 179.9512 -0.063 0.0981 -179.916 -179.4393 -0.0665 0.4305 179.8033 0.0083 -179.9485 179.9522 -0.0046 179.8877 -0.0722 -0.0572 179.9829 -180.2442 0.1259 -0.2989 180.0711 -179.9558 0.0589 0.0018 -179.9835 179.9095 -0.0941 -0.0483 -180.0519 -179.9233 -59.1416 59.3187 -60.2046 60.5772 179.0375 60.3702 -178.848 -60.3877 180.2115 0.2434 -0.1504 179.8815 -179.9333 0.0703 0.0702 180.0738 -179.8412 -59.7655 60.0788 58.7771 178.8527 -61.3029 -58.4693 61.6063 -178.5493 0.0525 -179.9511 180.0205 0.0169 179.949 -0.0396 -0.0194 179.992 -180.0081 0.0052 -0.0046 -179.9913 0.0095 180.007 -180.0023 -0.0048 -0.0053 180.0052 179.9809 -0.0086 0.0029 179.9924 -179.9946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-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 = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 362.23109999999974 AuxInfo=1/0/N:28,26,27,20,24,25,17,23,21,22,11,12,9,10,13,14,18,19,15,16,7,8,6,3,4,1,2,5/E:(2,3)(5,6)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(24,25)(26,27)/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1,27.1/rA:45O1O1O1O1ONNNC3C3C3C3C3C3C3C3CC3C3CC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;s11;s7s9s11;s8s10s12;s1s6s9;s2s6s10;s6;s3s11;s4s12;s17;s18;s19s21;s5s20;s21;s22;s24;s25s26;s5;s17;s17;s20;s20;s7;s7;s8;s8;s23;s23;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.623105 0.000000 5.452287 7.381082 0.000000 7.379161 5.456615 5.346011 0.000000 5.702074 5.699538 10.591058 10.592066 0.000000 2.348942 2.347391 6.436548 6.436939 4.867439 0.000000 2.892832 5.877767 2.598864 6.083508 8.277875 4.317500 0.000000 5.877373 2.897271 6.083673 2.598931 8.279329 4.318176 5.659511 0.000000 2.378059 3.473521 4.196081 5.001204 6.792642 2.264520 2.405965 3.691695 0.000000 3.473130 2.379920 5.001233 4.195902 6.793236 2.264967 3.691689 2.405876 1.385303 0.000000 4.419345 5.107016 2.371101 3.628597 9.008146 4.586556 2.475117 3.756895 2.375894 2.756735 0.000000 5.104847 4.422708 3.628684 2.370907 9.008751 4.586854 3.756910 2.475224 2.756935 2.375913 1.411402 0.000000 3.043636 4.737777 2.820870 4.814820 7.968888 3.618016 1.407197 4.254305 1.379841 2.418513 1.403571 2.447477 0.000000 4.736822 3.047164 4.814992 2.820685 7.969937 3.618560 4.254402 1.407108 2.418681 1.379858 2.447465 1.403670 2.848205 0.000000 1.217110 3.475719 5.313681 6.363792 5.632651 1.378606 3.010008 4.694943 1.462836 2.306087 3.792114 4.197475 2.575486 3.628699 0.000000 3.476495 1.217305 6.363170 5.313527 5.633549 1.379088 4.694165 3.010097 2.305213 1.462390 4.196731 3.791827 3.627809 2.575323 2.293205 0.000000 2.970337 2.966938 7.778647 7.778921 3.764873 1.449626 5.495275 5.495717 3.671621 3.671914 6.023072 6.023313 4.983485 4.983862 2.494399 2.494795 0.000000 5.462767 6.578575 1.224805 4.122338 10.306230 5.987134 2.897904 4.980072 3.730588 4.234560 1.477837 2.504859 2.483162 3.797489 5.052617 5.671882 7.402009 0.000000 6.576304 5.466828 4.122393 1.224742 10.307405 5.987552 4.980051 2.898163 4.234760 3.730633 2.504944 1.477836 3.797514 2.483261 5.672639 5.052502 7.402354 2.898204 0.000000 3.648208 3.644754 8.450642 8.450956 2.395142 2.472306 6.167949 6.168485 4.475232 4.475569 6.754600 6.754952 5.723632 5.724170 3.335627 3.335979 1.522978 8.101918 8.102562 0.000000 6.858291 7.316929 2.324229 3.586682 11.455332 7.114948 4.373977 5.199311 4.924518 5.116998 2.548668 2.909527 3.824030 4.312654 6.330949 6.578472 8.558768 1.476744 2.495183 9.252355 0.000000 7.313832 6.861971 3.586730 2.324191 11.455791 7.115049 5.199200 4.374083 5.117079 4.924409 2.909601 2.548540 4.312629 3.823993 6.578978 6.330573 8.558840 2.495272 1.476594 9.252569 1.395902 0.000000 4.798025 4.813241 9.883783 9.894826 1.421492 3.827668 7.510523 7.525956 5.925319 5.930261 8.242926 8.246652 7.167847 7.176209 4.685371 4.695476 2.537868 9.582524 9.589124 1.523797 10.756124 10.758895 0.000000 7.932648 8.711641 2.753255 4.744064 12.692908 8.411234 5.233526 6.572081 6.178667 6.484015 3.825444 4.309731 4.968533 5.712989 7.533111 7.946309 9.843707 2.485986 3.777696 10.520653 1.400363 2.420402 12.018480 0.000000 8.708655 7.936805 4.744028 2.753456 12.693949 8.411518 6.571969 5.233809 6.484170 6.178673 4.309845 3.825415 5.713003 4.968608 7.946919 7.532943 9.843952 3.777774 2.485962 10.521205 2.420323 1.400402 12.023611 2.791804 0.000000 9.229229 9.575451 4.147478 4.964970 13.814705 9.527309 6.594937 7.168053 7.345670 7.475813 4.969819 5.163786 6.218300 6.529607 8.747755 8.928126 10.973563 3.768456 4.270662 11.646134 2.421155 2.794127 13.156698 1.395067 2.415715 0.000000 9.572000 9.233198 4.964867 4.147665 13.815188 9.527441 7.167879 6.595196 7.475928 7.345638 5.163888 4.969768 6.529601 6.218357 8.928606 8.747482 10.973678 4.270742 3.768416 11.646389 2.794057 2.421232 13.159043 2.415742 1.395057 1.393202 0.000000 6.877828 6.903227 11.931810 11.951633 1.421096 6.123813 9.557542 9.583797 8.124554 8.132277 10.380530 10.386823 9.307503 9.321348 6.900077 6.914914 4.885798 11.678537 11.690094 3.682976 12.847795 12.852803 2.350113 14.083210 14.092553 15.217018 15.221340 0.000000 2.683994 3.923613 7.871883 8.453921 4.074807 2.073831 5.441082 6.298005 3.990938 4.288453 6.350297 6.544944 5.175254 5.643283 2.629024 3.314871 1.095982 7.641463 7.971481 2.154754 8.891438 9.029839 2.772703 10.114028 10.356455 11.308419 11.417398 5.033022 0.000000 3.926831 2.681696 8.454421 7.873536 4.075074 2.074782 6.298085 5.442888 4.288950 3.992280 6.545704 6.351655 5.643707 5.176787 3.315014 2.630850 1.095972 7.972178 7.642964 2.154845 9.030880 8.892662 2.784811 10.357362 10.115443 11.418466 11.309726 5.047782 1.775801 0.000000 3.203982 4.269551 7.980558 8.539868 2.625497 2.716104 5.655422 6.462741 4.299513 4.569673 6.502848 6.688074 5.392682 5.831624 3.136245 3.714733 2.161781 7.750199 8.067472 1.097756 8.965525 9.099279 2.151356 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6.480460 5.389736 5.708669 1.422705 4.744543 3.036403 2.340443 1.484407 4.289289 3.874755 3.709204 2.619607 2.343680 0.000000 2.997607 2.997539 7.923298 7.923227 3.799045 1.469788 5.589216 5.589151 3.749002 3.748991 6.167393 6.167374 5.095871 5.095844 2.560378 2.560357 0.000000 5.624306 6.746662 1.292549 4.231855 10.431160 6.108588 2.921177 5.020245 3.794675 4.301864 1.477084 2.535020 2.519937 3.872842 5.131063 5.763404 7.543382 0.000000 6.746674 5.624248 4.231855 1.292544 10.431130 6.108567 5.020253 2.921143 4.301867 3.794645 2.535026 1.477079 3.872851 2.519904 5.763404 5.131012 7.543339 2.939515 0.000000 3.679632 3.680875 8.579075 8.580823 2.408329 2.504226 6.255203 6.255856 4.544931 4.545266 6.884940 6.885169 5.824378 5.824904 3.401429 3.402092 1.545681 8.228601 8.228962 0.000000 7.025621 7.488721 2.400628 3.691119 11.580044 7.240129 4.404183 5.240889 4.991434 5.186749 2.549787 2.925117 3.871138 4.378668 6.414883 6.669758 8.703874 1.484221 2.527089 9.381044 0.000000 7.488746 7.025567 3.691105 2.400640 11.580166 7.240116 5.240904 4.404150 5.186757 4.991407 2.925118 2.549777 4.378682 3.871106 6.669771 6.414840 8.703853 2.527080 1.484221 9.381281 1.423107 0.000000 4.823425 4.826178 10.021225 10.023723 1.464030 3.853999 7.612808 7.614711 6.001594 6.002278 8.381336 8.381839 7.276446 7.277610 4.756005 4.757391 2.543229 9.718785 9.719642 1.532108 10.893183 10.893625 0.000000 8.115544 8.901413 2.821542 4.858120 12.832719 8.554170 5.283698 6.631223 6.263742 6.571883 3.844008 4.343345 5.027327 5.796919 7.633384 8.056285 10.006522 2.507669 3.822441 10.665970 1.418254 2.457781 12.173343 0.000000 8.901432 8.115461 4.858114 2.821533 12.833012 8.554141 6.631243 5.283634 6.571882 6.263700 4.343344 3.843986 5.796931 5.027275 8.056287 7.633318 10.006478 3.822439 2.507650 10.666427 2.457788 1.418252 12.174164 2.831315 0.000000 9.423813 9.773203 4.228560 5.072057 13.961843 9.680028 6.655578 7.235313 7.440297 7.572432 4.998652 5.199721 6.290962 6.614706 8.859263 9.045127 11.146243 3.801501 4.315780 11.800334 2.448873 2.831609 13.319505 1.407379 2.449835 0.000000 9.773250 9.423742 5.072066 4.228549 13.961987 9.680017 7.235358 6.655519 7.572448 7.440267 5.199732 4.998638 6.614738 6.290919 9.045154 8.859213 11.146225 4.315793 3.801486 11.800548 2.831622 2.448869 13.319887 2.449843 1.407377 1.420187 0.000000 6.965179 6.967738 12.109482 12.112858 1.461245 6.218201 9.714009 9.715916 8.255498 8.256178 10.563029 10.563582 9.464919 9.466137 7.032817 7.034068 4.968239 11.856776 11.857741 3.743853 13.022671 13.023223 2.429302 14.274022 14.275090 15.412693 15.413197 0.000000 2.677883 3.957316 8.000626 8.598226 4.132245 2.084841 5.529793 6.385229 4.059234 4.357530 6.485063 6.682130 5.272892 5.752490 2.679588 3.375269 1.105386 7.773852 8.106480 2.192956 9.028259 9.168756 2.802667 10.268693 10.513419 11.473501 11.584142 5.146832 0.000000 3.957839 2.676863 8.598836 7.999536 4.131335 2.084723 6.385459 5.529142 4.357522 4.058855 6.682055 6.484712 5.752580 5.272384 3.375462 2.678999 1.105373 8.106494 7.773393 2.192915 9.168666 9.027896 2.803947 10.513449 10.268195 11.584022 11.473144 5.147531 1.798232 0.000000 3.227519 4.342262 8.108529 8.697326 2.627467 2.761132 5.746406 6.568725 4.378567 4.654891 6.642844 6.834287 5.495877 5.954957 3.201662 3.799655 2.184610 7.885972 8.212207 1.104889 9.106007 9.244680 2.159455 10.321710 10.564176 11.506886 11.616745 4.001049 2.535204 3.103920 0.000000 4.342768 3.229835 8.697585 8.112893 2.624597 2.762542 6.570399 5.748773 4.656706 4.380956 6.836409 6.645352 5.956720 5.498499 3.800875 3.203900 2.184655 8.214258 7.888594 1.104896 9.246835 9.108639 2.159194 10.566101 10.324584 11.618948 11.509532 4.000026 3.104008 2.533991 1.785317 0.000000 3.991077 6.892081 1.807371 6.339467 9.340068 5.402568 1.031000 6.242368 3.333721 4.522320 2.651957 4.084645 2.048987 4.885140 4.065751 5.674090 6.620063 2.518347 5.098008 7.261500 3.960072 5.019376 8.620119 4.612854 6.340560 6.015435 6.758544 10.681540 6.546515 7.407672 6.713875 7.552365 0.000000 2.249600 6.008016 3.567837 7.001709 7.759851 4.084674 1.023589 6.189318 2.595478 3.989425 3.396132 4.584876 2.062693 4.856614 2.663219 4.742524 5.097052 3.944388 5.905232 5.729768 5.426802 6.228998 6.988443 6.292981 7.629159 7.671696 8.257478 9.043533 4.887957 5.975406 5.155711 6.191244 1.818380 0.000000 6.892106 3.991007 6.339527 1.807379 9.338534 5.402549 6.242415 1.030977 4.522348 3.333720 4.084707 2.652021 4.885187 2.049010 5.674091 4.065691 6.619963 5.098068 2.518397 7.261486 5.019435 3.960118 8.621517 6.340609 4.612860 6.758565 6.015442 10.682638 7.407655 6.546086 7.549764 6.715271 6.684027 6.871909 0.000000 6.008002 2.249556 7.001710 3.567778 7.759276 4.084650 6.189307 1.023592 3.989416 2.595466 4.584872 3.396125 4.856604 2.062690 4.742493 2.663166 5.096955 5.905222 3.944357 5.730608 6.228984 5.426772 6.990853 7.629142 6.292920 8.257436 7.671639 9.045929 5.975030 4.887159 6.189894 5.157970 6.871860 6.570348 1.818332 0.000000 5.508699 4.676486 10.614666 10.137562 2.123803 4.170372 8.261663 7.620818 6.447997 6.250599 8.819504 8.671369 7.800174 7.454066 5.283038 4.868771 2.803884 10.215084 9.953539 2.191701 11.322743 11.209446 1.114845 12.648314 12.445939 13.743944 13.650962 2.694938 3.165997 2.606803 3.095346 2.522831 9.286054 7.695269 8.615541 6.886554 0.000000 4.672560 5.513219 10.133643 10.616787 2.123815 4.171341 7.617139 8.264311 6.249446 6.448900 8.669923 8.819596 7.451812 7.801502 4.867039 5.285516 2.806439 9.951337 10.215557 2.191713 11.207822 11.322364 1.114820 12.443697 12.648334 13.649241 13.743271 2.693189 2.608190 3.171931 2.521153 3.095118 8.611943 6.882191 9.288328 7.698878 1.803618 0.000000 8.030640 9.391253 2.461689 5.812245 12.969202 8.771851 5.068949 7.358888 6.450974 6.973222 4.154110 4.950062 5.102807 6.387821 7.715371 8.443233 10.188780 2.685500 4.686557 10.835346 2.161524 3.437154 12.318009 1.094029 3.925028 2.190012 3.453024 14.393414 10.350905 10.777795 10.404300 10.828615 4.242977 6.028093 7.179621 8.325303 12.863421 12.505544 0.000000 9.391236 8.030517 5.812229 2.461655 12.969635 8.771785 7.358885 5.068854 6.973191 6.450901 4.950042 4.154068 6.387808 5.102728 8.443199 7.715267 10.188689 4.686543 2.685461 10.836087 3.437155 2.161516 12.319397 3.925028 1.094029 3.453020 2.190014 14.395215 10.777570 10.350209 10.827007 10.407417 7.179553 8.325297 4.242944 6.028001 12.508602 12.864254 5.018498 0.000000 10.286966 10.848324 4.884714 6.143031 14.927091 10.677500 7.426424 8.330451 8.408211 8.614348 5.971982 6.268310 7.197393 7.693702 9.797006 10.092964 12.138181 4.679127 5.410938 12.783336 3.441628 3.926786 14.299729 2.173029 3.440116 1.095183 2.183342 16.376634 12.425616 12.605838 12.446619 12.627899 6.691960 8.424070 7.846842 9.352483 14.754886 14.599287 2.530255 4.359914 0.000000 10.848367 10.286883 6.143039 4.884700 14.927311 10.677482 8.330496 7.426356 8.614361 8.408175 6.268320 5.971965 7.693732 7.197345 10.092985 9.796946 12.138151 5.410950 4.679110 12.783673 3.926798 3.441627 14.300348 3.440122 2.173031 2.183343 1.095183 16.377458 12.605889 12.425184 12.625819 12.449389 7.846822 9.352524 6.691953 8.424003 14.601401 14.754488 4.359915 2.530265 2.512034 0.000000 7.659870 7.660794 12.613989 12.616828 2.061770 6.974254 10.283629 10.284082 8.891091 8.891378 11.113214 11.113460 10.049437 10.049936 7.731352 7.731793 5.830575 12.371309 12.371713 4.470035 13.512384 13.512730 3.350194 14.739697 14.740420 15.860921 15.861268 1.101158 6.070599 6.070275 4.577219 4.575244 11.219037 9.632997 11.218312 9.633591 3.680828 3.679453 14.855032 14.856207 16.811020 16.811577 0.000000 6.924985 7.519813 12.263493 12.667871 2.136063 6.484963 9.778942 10.292622 8.501349 8.649550 10.855949 10.976283 9.663322 9.936424 7.173203 7.464445 5.173825 12.109850 12.328660 4.112920 13.348368 13.445093 2.723671 14.566093 14.742072 15.759102 15.840978 1.111360 5.112616 5.422632 4.256274 4.619492 10.735518 9.022637 11.286557 9.661984 3.093421 2.509741 14.614565 14.923988 16.699079 16.835533 1.805206 0.000000 7.517197 6.930850 12.666996 12.271070 2.136091 6.486270 10.291944 9.785119 8.650863 8.504851 10.978501 10.859944 9.937224 9.668102 7.464168 7.177078 5.173914 12.330429 12.114784 4.114418 13.447857 13.352735 2.724083 14.744283 14.571324 15.844132 15.763674 1.111364 5.420066 5.113433 4.621750 4.258523 11.286601 9.660174 10.741353 9.029387 2.512117 3.091248 14.925098 14.620853 16.838316 16.704197 1.805192 1.806243 0.000000 0.4605514 0.0741238 0.0663581 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= 285 285 286 286 286 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 20503 NPrTT= 106669 LenC2= 15664 LenP2D= 48503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 7.60D-05 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 282 285 285 285 285 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1310.63759323224 -1310.77157485210 -0.133981619859 -1310.95008123150 -0.178506379396 -1310.11012286670 0.839958364801 -1311.04517876688 -0.935055900183 -1311.11159588594 -0.066417119055 -1311.11272840791 -0.001132521975 -1311.11340341863 -0.000675010722 -1311.11343807628 -0.000034657649 -1311.11344996421 -0.000011887929 -1311.11345154907 -0.000001584861 -1311.11345106653 0.000000482542 -1311.11346795333 -0.000016886797 -1311.11348168195 -0.000013728619 -1311.11348152980 0.000000152144 -1311.11348169361 -0.000000163806 -1311.11348170469 -0.000000011078 -1311.11348170579 -0.000000001105 -1311.11348170590 -0.000000000108 -1311.11348170605 -0.000000000149 -1311.11348170608 -0.000000000027 -1311.11348171 21 1.307212851165e+03 -8.045815358180e+03 2.935755616469e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318196 IEndB= 318196 NGot= 402653184 MDV= 402450539 LenX= 402450539 LenY= 402351502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.04921091e-01 2.31253730e-02 4.31745504e-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 8 8 8 8 8 7 7 7 6 6 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 -0.034832442 0.064758969 0.005297501 -0.034107903 -0.064517499 0.005027843 -0.000002063 0.083190742 0.000077908 0.000255000 -0.083309599 -0.000089916 0.013723685 -0.000668261 -0.024966858 -0.041415705 -0.000006329 0.007541282 -0.002440777 -0.023089697 0.000419071 -0.002520978 0.023119022 0.000587441 -0.008984413 -0.016349109 0.001142540 -0.008999192 0.016209231 0.001154916 0.024739533 0.000255442 -0.003336057 0.024667452 -0.000213540 -0.003221082 -0.002097001 0.069203080 0.000262845 -0.001846218 -0.069086242 -0.000004365 0.040752445 -0.027484783 -0.006161356 0.039751605 0.027223537 -0.005904931 -0.009843848 0.000130521 0.003956669 0.000006304 -0.063907422 0.000071430 -0.000308685 0.063970215 -0.000028654 -0.000011206 -0.000086397 -0.012393983 -0.004010314 0.005805733 0.000477300 -0.003838312 -0.005784837 0.000603415 0.014398037 -0.000287928 0.007466820 0.007879953 0.009961458 -0.001036086 0.007872743 -0.009886070 -0.001071769 0.006163444 0.011116288 -0.000822434 0.006167692 -0.011063206 -0.000821788 -0.011314156 0.000018557 -0.006191211 -0.000007005 0.005233823 0.004347201 0.000060138 -0.005185877 0.004283579 -0.000125200 0.006361912 -0.001317533 -0.000405572 -0.006386308 -0.001306048 0.013187583 -0.001709434 -0.001861280 -0.011556312 -0.002918419 0.001508495 0.013209364 0.001711219 -0.001906859 -0.011607956 0.002821524 0.001496988 -0.003241670 -0.008718242 0.009535147 -0.003096545 0.009090308 0.009008503 -0.005935762 0.004735094 0.000793926 -0.005921766 -0.004829529 0.000789130 0.005112770 0.003450078 -0.000685503 0.005148298 -0.003449107 -0.000694206 -0.000719044 -0.000163844 -0.005710113 -0.006720276 0.008023025 0.006631377 -0.007185724 -0.007288101 0.007050709 0.083309599 0.020359707 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1311.15518064144 -1311.15522503308 -0.000044391647 -1311.15522278688 0.000002246207 -1311.15522509829 -0.000002311413 -1311.15522531868 -0.000000220392 -1311.15522550355 -0.000000184866 -1311.15522552346 -0.000000019912 -1311.15522552401 -0.000000000552 -1311.15522552403 -0.000000000015 -1311.15522552398 0.000000000044 -1311.15522552 10 1.305030897352e+03 -7.962682383599e+03 2.895485650536e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318196 IEndB= 318196 NGot= 402653184 MDV= 402450539 LenX= 402450539 LenY= 402351502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 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 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 V V V V V V V V V V V V V V V V V -18.780534 -18.780530 -18.765438 -18.765435 -18.762938 -14.065756 -14.024541 -14.024536 -10.035397 -10.035376 -10.000692 -10.000674 -9.990851 -9.990831 -9.952528 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15.949670 15.951572 15.951845 15.958834 15.955315 15.955700 15.952584 15.954991 15.956544 2.355480 2.643162 2.510158 2.560840 2.487407 2.195424 1.874756 1.951155 1.581370 1.676130 1.575037 1.555571 1.632784 1.718964 1.829927 1.591547 1.860455 1.596878 1.880186 1.613460 1.606940 1.662986 1.467400 1.504211 1.610704 1.321576 1.489299 1.527070 1.431455 1.615846 1.656215 1.516173 1.234759 1.635020 1.065048 1.938383 1.521995 1.380327 1.246238 1.559003 1.346564 1.254567 1.471343 1.566745 2.083404 2.051627 2.351847 1.432291 1.212362 1.955504 1.602854 1.180842 1.384270 1.573272 1.347531 1.534317 1.398025 1.585839 1.121508 1.926619 1.989052 1.681238 2.324365 1.330503 1.292411 1.839173 2.435106 2.405158 2.436610 2.164863 1.745538 1.944899 1.921529 1.689794 1.764721 1.684274 2.067861 2.145313 1.849724 1.679401 1.390194 1.683860 1.710984 1.611496 1.361784 1.983087 1.501559 1.255619 1.448772 1.494589 1.192230 1.697986 1.485520 1.405126 2.075872 1.660345 1.532203 2.167387 1.530753 1.385704 1.586431 1.321423 1.149999 1.497204 2.011287 1.975483 1.423618 1.548820 1.725962 1.499105 1.520259 1.159889 1.764600 2.269276 1.713659 1.441202 1.296375 1.112486 1.333750 1.798133 1.576306 2.146584 1.755131 1.415179 1.671803 1.496178 2.242923 1.811708 1.252104 1.550060 2.074982 1.677674 1.883923 1.498978 1.924502 1.771476 2.133466 1.904076 2.295037 1.666791 1.514571 1.676148 1.842288 2.178236 1.882930 1.674611 1.740153 1.857853 1.571819 1.830479 2.344604 2.211807 1.713491 2.109388 2.126466 2.114162 2.281708 2.535387 2.128145 2.049059 2.114181 1.757578 1.767642 1.732591 2.341490 3.069932 2.194950 2.461464 2.423959 1.763384 2.658146 2.361085 1.913518 1.939475 2.152521 2.245234 2.002006 2.110756 2.347001 2.509404 1.780325 3.393697 2.293746 3.366761 2.069590 1.757930 2.802745 2.312501 2.989662 2.856329 2.583152 2.472735 2.637578 2.643071 2.633077 2.589350 2.690996 2.198339 2.393393 2.476865 2.858542 2.637250 2.839187 2.752736 2.630158 2.897434 2.784546 2.789111 2.761007 2.549426 2.829907 2.703863 2.664652 2.786019 2.793131 2.788120 2.847582 2.474875 3.004453 2.539692 2.978021 2.987527 3.002719 2.780284 2.916814 2.643712 2.530522 2.766317 2.967493 3.010684 2.921270 2.967465 2.634867 2.638483 2.940134 3.260768 2.914816 2.690512 3.154496 3.121042 2.825735 2.960967 2.938524 2.817914 3.155393 3.221445 2.824701 3.417446 2.683586 3.521355 3.007837 3.621824 3.549790 5.186847 5.175246 5.039359 5.240093 5.233405 57.416556 57.408483 57.407867 57.410119 57.397246 57.403486 57.414395 57.402380 57.398543 57.413272 57.405733 57.410526 57.379881 57.403378 57.398182 57.399211 57.394057 57.394764 57.380664 57.391453 80.072900 80.073922 80.070630 105.843868 105.846062 105.845350 105.840809 105.840412 1.305030897352D+03 PT6525.200S 2017-04-29T09:33:40.000+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 O O O O O N N N C C 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 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13253 0.85915 0.97411 0.86818 1.28709 1.06408 1.01840 0.41688 0.23917 0.37688 1.13253 0.85915 0.97411 0.86817 1.28695 1.06415 1.01848 0.41674 0.23920 0.37695 1.13250 0.85922 0.96651 0.88275 1.32996 1.03692 1.00580 0.45745 0.21925 0.38988 1.13250 0.85922 0.96651 0.88275 1.33006 1.03692 1.00572 0.45744 0.21925 0.38988 1.13240 0.85938 0.94671 0.90921 0.98015 1.36276 1.06358 0.20557 0.48082 0.32757 1.15923 0.83095 0.82522 0.71630 0.97608 0.96717 1.13529 0.12784 0.03965 0.43624 1.15909 0.83125 0.82233 0.77684 1.04581 0.96232 1.13331 0.25423 0.17343 0.48591 1.15909 0.83125 0.82233 0.77683 1.04591 0.96234 1.13321 0.25436 0.17344 0.48576 1.17420 0.81370 0.74076 0.52577 0.90262 0.92831 0.82310 -0.00579 -0.18953 0.23998 1.17420 0.81370 0.74076 0.52577 0.90258 0.92832 0.82313 -0.00583 -0.18953 0.24004 1.17427 0.81375 0.73996 0.52538 0.89635 0.90489 0.81866 -0.05462 -0.28208 0.24569 1.17427 0.81375 0.73996 0.52537 0.89638 0.90490 0.81864 -0.05452 -0.28208 0.24559 1.17437 0.81379 0.76224 0.36659 0.93729 0.86470 0.77172 0.10151 -0.00312 0.16503 1.17437 0.81379 0.76224 0.36659 0.93729 0.86471 0.77173 0.10129 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0.75699 0.54187 0.93847 0.92002 0.74112 0.11816 -0.01381 0.23645 1.17437 0.81434 0.74832 0.65996 0.70902 0.95204 0.96800 0.05828 0.19221 0.22157 0.50966 0.25723 0.50966 0.25712 0.51073 0.24996 0.51070 0.25002 0.46194 0.15110 0.47935 0.15999 0.46195 0.15109 0.47935 0.15999 0.51416 0.29650 0.51416 0.29644 0.50998 0.19636 0.50998 0.19635 0.51501 0.24527 0.51501 0.24527 0.51379 0.25087 0.51248 0.28615 0.51248 0.28616 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 O O O O O N N N C C 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 -0.236471 -0.236436 -0.280251 -0.280246 -0.268150 -0.213969 -0.644537 -0.644521 0.046864 0.046851 0.217735 0.217737 0.045875 0.045846 0.089609 0.089617 -0.347261 -0.190960 -0.190961 -0.382598 0.291357 0.291340 -0.269186 -0.383677 -0.383670 -0.227791 -0.227796 -0.498114 0.233108 0.233217 0.239308 0.239283 0.386957 0.360657 0.386955 0.360662 0.189340 0.189404 0.293669 0.293671 0.239725 0.239727 0.235338 0.201372 0.201368 0.00000 -1.47744417e-01 2.11767180e-03 3.92308636e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3755 0.0054 0.9971 1.0655 -117.3614 -169.0191 -166.2900 -0.0571 -10.1565 0.0495 33.5288 -18.1289 -15.3999 -0.0571 -10.1565 0.0495 -27.5033 -1.1298 9.9151 32.9072 0.2577 8.9640 17.6769 -0.3921 -3.4196 0.1980 -12833.8808 -2348.2426 -551.9173 -0.7446 -298.4015 4.9678 -0.4366 -6.8241 -1.3584 -3422.6867 -3135.5284 -514.5062 -0.7164 4.9071 1.6454 0 -1311.1552255 8.735E-9 9.772E-5 24.9278326,-13.4784176,-11.449415,-0.042449,-7.5511191,0.0367937 C01 [X(C20H17N3O5)] -0.1477444 0.0021177 0.3923086 @ -0.000060200 0.000042218 -0.000054374 -0.000062871 -0.000052365 -0.000061301 -0.000032351 0.000081196 0.000389144 -0.000087933 -0.000078287 -0.000058302 -0.000006506 0.000020056 -0.000003752 -0.000002082 -0.000007527 -0.000060894 0.000066681 0.000076037 0.000032798 0.000027562 -0.000078947 -0.000082819 -0.000014457 -0.000125377 -0.000079289 -0.000012948 0.000123898 -0.000055305 0.000101932 0.000024782 0.000231916 0.000077073 -0.000025329 0.000031931 0.000052161 0.000013011 0.000030790 0.000034585 -0.000016263 -0.000069408 0.000025917 0.000047149 0.000177551 0.000025423 -0.000031315 0.000198362 -0.000029235 0.000003871 -0.000057922 -0.000139620 0.000009823 -0.000841511 -0.000022849 -0.000003945 -0.000015731 0.000010161 -0.000010589 0.000013826 0.000064062 -0.000039108 0.000232605 0.000036361 0.000034311 0.000044013 0.000073102 -0.000007771 -0.000028668 -0.000020729 0.000015993 0.000027618 -0.000027545 -0.000015874 -0.000026514 0.000037684 -0.000019155 -0.000023040 0.000040002 0.000019407 -0.000006615 -0.000014871 -0.000011475 -0.000071236 -0.000007021 0.000009719 0.000011927 -0.000014693 -0.000008286 0.000021008 -0.000014435 0.000010122 0.000002086 0.000000721 -0.000009314 0.000009653 -0.000016203 0.000031191 -0.000117058 -0.000009362 0.000030146 0.000026808 0.000036045 -0.000031464 0.000144005 -0.000013613 -0.000025650 0.000000234 -0.000019204 -0.000018089 0.000026531 -0.000013969 0.000021611 0.000034356 -0.000012540 0.000006672 -0.000005671 -0.000011504 -0.000006877 0.000000187 0.000007552 0.000008173 -0.000007722 0.000008838 -0.000008075 0.000000473 -0.000027624 -0.000000323 -0.000013094 -0.000016760 0.000017343 0.000024960 -0.000014738 -0.000015328 0.000027443 362.23109999999974 AuxInfo=1/0/N:28,26,27,20,24,25,17,23,21,22,11,12,9,10,13,14,18,19,15,16,7,8,6,3,4,1,2,5/E:(2,3)(5,6)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(24,25)(26,27)/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1,27.1/rA:45O1O1O1O1ONNNC3C3C3C3C3C3C3C3CC3C3CC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;s11;s7s9s11;s8s10s12;s1s6s9;s2s6s10;s6;s3s11;s4s12;s17;s18;s19s21;s5s20;s21;s22;s24;s25s26;s5;s17;s17;s20;s20;s7;s7;s8;s8;s23;s23;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000025530 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C20H17N3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 362.23109999999974 0 1 AuxInfo=1/0/N:28,26,27,20,24,25,17,23,21,22,11,12,9,10,13,14,18,19,15,16,7,8,6,3,4,1,2,5/E:(2,3)(5,6)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(24,25)(26,27)/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1,27.1/rA:45O1O1O1O1ONNNC3C3C3C3C3C3C3C3CC3C3CC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;s11;s7s9s11;s8s10s12;s1s6s9;s2s6s10;s6;s3s11;s4s12;s17;s18;s19s21;s5s20;s21;s22;s24;s25s26;s5;s17;s17;s20;s20;s7;s7;s8;s8;s23;s23;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1831.inp" -scrdir="/scratch/" chk=000025530-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 000025530 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 16 16 16 16 16 14 14 14 12 12 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 15.9949146 15.9949146 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 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 0 0 0 0 0 2 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000841 0.000098 0.008512 0.002486 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.907783e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2451.0105917373 314 740 314 99 99 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 45 45 45 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 0 362.23109999999974 AuxInfo=1/0/N:28,26,27,20,24,25,17,23,21,22,11,12,9,10,13,14,18,19,15,16,7,8,6,3,4,1,2,5/E:(2,3)(5,6)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(24,25)(26,27)/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1,27.1/rA:45O1O1O1O1ONNNC3C3C3C3C3C3C3C3CC3C3CC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;s11;s7s9s11;s8s10s12;s1s6s9;s2s6s10;s6;s3s11;s4s12;s17;s18;s19s21;s5s20;s21;s22;s24;s25s26;s5;s17;s17;s20;s20;s7;s7;s8;s8;s23;s23;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.723582 0.000000 5.594949 7.576025 0.000000 7.576007 5.594848 5.524018 0.000000 5.736147 5.735956 10.714342 10.716017 0.000000 2.391551 2.391557 6.565829 6.565782 4.912553 0.000000 3.008374 5.986416 2.610801 6.175944 8.373335 4.386498 0.000000 5.986424 3.008343 6.175945 2.610737 8.372855 4.386493 5.670910 0.000000 2.478604 3.569655 4.274078 5.097523 6.869163 2.321260 2.418815 3.711218 0.000000 3.569664 2.478598 5.097534 4.274035 6.869163 2.321267 3.711212 2.418812 1.397034 0.000000 4.582718 5.274637 2.419726 3.719084 9.138083 4.710968 2.485716 3.790436 2.441765 2.824788 0.000000 5.274652 4.582688 3.719080 2.419721 9.138089 4.710961 3.790434 2.485713 2.824795 2.441748 1.443969 0.000000 3.161243 4.887897 2.855814 4.940534 8.071166 3.713080 1.365727 4.307059 1.423475 2.477247 1.453976 2.522426 0.000000 4.887911 3.161224 4.940533 2.855769 8.071134 3.713083 4.307057 1.365729 2.477257 1.423473 2.522422 1.453963 2.942303 0.000000 1.265546 3.559785 5.389815 6.480435 5.708775 1.422676 3.036440 4.744535 1.484411 2.340442 3.874783 4.289297 2.619628 3.709208 0.000000 3.559807 1.265530 6.480459 5.389736 5.708669 1.422705 4.744543 3.036403 2.340443 1.484407 4.289290 3.874755 3.709205 2.619607 2.343679 0.000000 2.997607 2.997540 7.923297 7.923227 3.799046 1.469788 5.589216 5.589152 3.749002 3.748991 6.167393 6.167374 5.095871 5.095844 2.560377 2.560357 0.000000 5.624306 6.746662 1.292549 4.231856 10.431160 6.108588 2.921176 5.020245 3.794675 4.301865 1.477084 2.535020 2.519937 3.872842 5.131063 5.763404 7.543382 0.000000 6.746674 5.624248 4.231855 1.292545 10.431130 6.108567 5.020252 2.921143 4.301867 3.794645 2.535025 1.477079 3.872851 2.519903 5.763404 5.131012 7.543340 2.939515 0.000000 3.679632 3.680875 8.579074 8.580823 2.408329 2.504226 6.255202 6.255856 4.544931 4.545266 6.884940 6.885170 5.824378 5.824904 3.401429 3.402092 1.545682 8.228601 8.228962 0.000000 7.025621 7.488721 2.400628 3.691120 11.580044 7.240129 4.404183 5.240889 4.991434 5.186750 2.549787 2.925117 3.871138 4.378668 6.414884 6.669758 8.703874 1.484222 2.527089 9.381044 0.000000 7.488746 7.025567 3.691106 2.400640 11.580167 7.240116 5.240904 4.404150 5.186758 4.991408 2.925118 2.549777 4.378683 3.871106 6.669772 6.414841 8.703854 2.527081 1.484221 9.381282 1.423107 0.000000 4.823425 4.826178 10.021224 10.023723 1.464030 3.853999 7.612808 7.614711 6.001594 6.002277 8.381336 8.381839 7.276446 7.277610 4.756004 4.757391 2.543229 9.718785 9.719641 1.532108 10.893183 10.893625 0.000000 8.115544 8.901414 2.821542 4.858121 12.832719 8.554171 5.283697 6.631224 6.263743 6.571884 3.844008 4.343345 5.027327 5.796919 7.633385 8.056285 10.006522 2.507670 3.822441 10.665970 1.418255 2.457782 12.173343 0.000000 8.901432 8.115461 4.858115 2.821533 12.833012 8.554141 6.631243 5.283634 6.571883 6.263700 4.343344 3.843986 5.796932 5.027275 8.056288 7.633318 10.006478 3.822440 2.507650 10.666427 2.457789 1.418252 12.174164 2.831315 0.000000 9.423812 9.773202 4.228561 5.072057 13.961843 9.680027 6.655578 7.235312 7.440297 7.572431 4.998652 5.199720 6.290961 6.614705 8.859263 9.045126 11.146242 3.801501 4.315779 11.800334 2.448872 2.831609 13.319504 1.407379 2.449834 0.000000 9.773249 9.423742 5.072067 4.228550 13.961987 9.680017 7.235358 6.655519 7.572449 7.440267 5.199732 4.998638 6.614738 6.290919 9.045155 8.859214 11.146226 4.315793 3.801486 11.800548 2.831622 2.448869 13.319887 2.449843 1.407377 1.420186 0.000000 6.965179 6.967738 12.109482 12.112858 1.461245 6.218201 9.714009 9.715916 8.255498 8.256178 10.563030 10.563582 9.464919 9.466137 7.032817 7.034068 4.968239 11.856776 11.857741 3.743853 13.022671 13.023223 2.429301 14.274022 14.275090 15.412692 15.413197 0.000000 2.677883 3.957317 8.000625 8.598226 4.132245 2.084841 5.529792 6.385230 4.059233 4.357530 6.485063 6.682130 5.272892 5.752490 2.679587 3.375269 1.105385 7.773851 8.106480 2.192955 9.028259 9.168756 2.802667 10.268693 10.513419 11.473500 11.584142 5.146831 0.000000 3.957840 2.676864 8.598836 7.999536 4.131335 2.084723 6.385459 5.529143 4.357522 4.058855 6.682055 6.484713 5.752580 5.272384 3.375461 2.678999 1.105373 8.106494 7.773394 2.192916 9.168666 9.027896 2.803947 10.513450 10.268195 11.584022 11.473144 5.147531 1.798232 0.000000 3.227519 4.342262 8.108529 8.697326 2.627466 2.761132 5.746406 6.568726 4.378566 4.654891 6.642844 6.834287 5.495877 5.954957 3.201662 3.799655 2.184610 7.885972 8.212207 1.104888 9.106007 9.244680 2.159454 10.321710 10.564176 11.506886 11.616746 4.001049 2.535203 3.103920 0.000000 4.342768 3.229835 8.697585 8.112892 2.624597 2.762541 6.570399 5.748773 4.656705 4.380956 6.836408 6.645352 5.956720 5.498499 3.800874 3.203900 2.184655 8.214258 7.888593 1.104895 9.246835 9.108639 2.159194 10.566100 10.324584 11.618947 11.509532 4.000026 3.104008 2.533991 1.785316 0.000000 3.991077 6.892081 1.807370 6.339467 9.340068 5.402568 1.031000 6.242368 3.333722 4.522321 2.651957 4.084644 2.048987 4.885140 4.065752 5.674090 6.620063 2.518347 5.098008 7.261501 3.960072 5.019376 8.620119 4.612853 6.340560 6.015435 6.758543 10.681540 6.546515 7.407673 6.713875 7.552365 0.000000 2.249599 6.008016 3.567837 7.001709 7.759851 4.084674 1.023590 6.189319 2.595478 3.989426 3.396133 4.584877 2.062693 4.856614 2.663220 4.742524 5.097052 3.944388 5.905232 5.729768 5.426803 6.228998 6.988443 6.292981 7.629160 7.671695 8.257478 9.043533 4.887956 5.975406 5.155712 6.191244 1.818380 0.000000 6.892106 3.991006 6.339527 1.807380 9.338534 5.402548 6.242414 1.030976 4.522348 3.333720 4.084707 2.652021 4.885187 2.049009 5.674090 4.065690 6.619963 5.098068 2.518397 7.261485 5.019436 3.960118 8.621517 6.340610 4.612860 6.758565 6.015442 10.682637 7.407655 6.546086 7.549764 6.715270 6.684027 6.871908 0.000000 6.008002 2.249555 7.001710 3.567778 7.759276 4.084650 6.189307 1.023593 3.989415 2.595465 4.584872 3.396126 4.856604 2.062691 4.742492 2.663166 5.096955 5.905223 3.944357 5.730608 6.228984 5.426772 6.990853 7.629143 6.292921 8.257436 7.671640 9.045929 5.975030 4.887159 6.189894 5.157970 6.871860 6.570348 1.818332 0.000000 5.508699 4.676486 10.614665 10.137562 2.123803 4.170372 8.261663 7.620818 6.447996 6.250598 8.819504 8.671369 7.800174 7.454066 5.283037 4.868770 2.803884 10.215084 9.953539 2.191701 11.322742 11.209446 1.114846 12.648314 12.445939 13.743943 13.650962 2.694938 3.165997 2.606802 3.095346 2.522831 9.286055 7.695269 8.615541 6.886554 0.000000 4.672560 5.513220 10.133642 10.616787 2.123815 4.171341 7.617139 8.264311 6.249446 6.448900 8.669923 8.819596 7.451812 7.801503 4.867038 5.285516 2.806439 9.951337 10.215557 2.191713 11.207822 11.322364 1.114821 12.443698 12.648334 13.649241 13.743271 2.693190 2.608190 3.171931 2.521153 3.095119 8.611943 6.882191 9.288328 7.698878 1.803619 0.000000 8.030640 9.391253 2.461690 5.812246 12.969203 8.771851 5.068949 7.358888 6.450974 6.973222 4.154110 4.950062 5.102807 6.387820 7.715372 8.443233 10.188780 2.685500 4.686558 10.835346 2.161524 3.437154 12.318008 1.094029 3.925029 2.190013 3.453024 14.393414 10.350904 10.777795 10.404300 10.828615 4.242977 6.028094 7.179621 8.325304 12.863421 12.505544 0.000000 9.391236 8.030517 5.812228 2.461656 12.969636 8.771785 7.358884 5.068854 6.973192 6.450901 4.950042 4.154068 6.387808 5.102728 8.443200 7.715267 10.188689 4.686543 2.685461 10.836087 3.437154 2.161516 12.319397 3.925028 1.094028 3.453020 2.190014 14.395215 10.777570 10.350209 10.827007 10.407417 7.179552 8.325297 4.242945 6.028001 12.508602 12.864254 5.018498 0.000000 10.286966 10.848325 4.884714 6.143031 14.927091 10.677500 7.426424 8.330451 8.408212 8.614349 5.971982 6.268310 7.197393 7.693702 9.797006 10.092964 12.138181 4.679127 5.410938 12.783336 3.441628 3.926786 14.299729 2.173029 3.440116 1.095184 2.183342 16.376635 12.425616 12.605838 12.446619 12.627899 6.691960 8.424070 7.846843 9.352483 14.754886 14.599287 2.530255 4.359914 0.000000 10.848366 10.286882 6.143039 4.884700 14.927311 10.677481 8.330495 7.426356 8.614361 8.408175 6.268319 5.971965 7.693732 7.197344 10.092985 9.796946 12.138151 5.410950 4.679110 12.783673 3.926797 3.441626 14.300348 3.440122 2.173030 2.183342 1.095182 16.377457 12.605888 12.425184 12.625819 12.449389 7.846821 9.352524 6.691953 8.424003 14.601401 14.754488 4.359914 2.530265 2.512034 0.000000 7.659871 7.660794 12.613988 12.616828 2.061770 6.974254 10.283629 10.284083 8.891091 8.891378 11.113215 11.113460 10.049438 10.049937 7.731352 7.731794 5.830575 12.371309 12.371713 4.470036 13.512385 13.512731 3.350195 14.739697 14.740420 15.860921 15.861269 1.101159 6.070599 6.070275 4.577220 4.575244 11.219038 9.632997 11.218312 9.633591 3.680829 3.679454 14.855033 14.856207 16.811020 16.811577 0.000000 6.924986 7.519813 12.263492 12.667870 2.136063 6.484963 9.778942 10.292622 8.501349 8.649550 10.855949 10.976284 9.663322 9.936424 7.173203 7.464444 5.173825 12.109850 12.328660 4.112920 13.348368 13.445093 2.723671 14.566093 14.742072 15.759102 15.840978 1.111360 5.112615 5.422632 4.256273 4.619492 10.735519 9.022637 11.286557 9.661983 3.093422 2.509741 14.614565 14.923988 16.699079 16.835532 1.805206 0.000000 7.517197 6.930850 12.666996 12.271070 2.136091 6.486270 10.291944 9.785120 8.650863 8.504851 10.978502 10.859945 9.937224 9.668103 7.464167 7.177078 5.173914 12.330429 12.114784 4.114418 13.447857 13.352735 2.724083 14.744283 14.571325 15.844131 15.763675 1.111363 5.420066 5.113433 4.621750 4.258523 11.286601 9.660175 10.741353 9.029387 2.512118 3.091248 14.925098 14.620853 16.838316 16.704196 1.805192 1.806243 0.000000 C20H17N3O5 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 0 362.23109999999974 AuxInfo=1/0/N:28,26,27,20,24,25,17,23,21,22,11,12,9,10,13,14,18,19,15,16,7,8,6,3,4,1,2,5/E:(2,3)(5,6)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(24,25)(26,27)/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1,27.1/rA:45O1O1O1O1ONNNC3C3C3C3C3C3C3C3CC3C3CC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;s11;s7s9s11;s8s10s12;s1s6s9;s2s6s10;s6;s3s11;s4s12;s17;s18;s19s21;s5s20;s21;s22;s24;s25s26;s5;s17;s17;s20;s20;s7;s7;s8;s8;s23;s23;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4605514 0.0741238 0.0663581 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= 20503 NPrTT= 106669 LenC2= 15664 LenP2D= 48503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 7.60D-05 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 283 285 285 285 285 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1310.68138172939 -1310.71676173929 -0.035380009894 -1310.50914849866 0.207613240624 -1309.35399295824 1.155155540420 -1309.35404758763 -0.000054629388 -1307.12889575709 2.225151830541 -1306.82695000217 0.301945754917 -1295.53495612219 11.291993879987 -1310.17552834337 -14.640572221181 -1309.26678046187 0.908747881496 -1311.03997589701 -1.773195435145 -1311.01011777550 0.029858121519 -1310.95170664716 0.058411128337 -1311.13493567515 -0.183229027993 -1311.15196678313 -0.017031107978 -1311.15487725699 -0.002910473861 -1311.15518742354 -0.000310166551 -1311.15522182918 -0.000034405644 -1311.15522827356 -0.000006444377 -1311.15523000312 -0.000001729562 -1311.15523024326 -0.000000240137 -1311.15523030296 -0.000000059704 -1311.15523031289 -0.000000009923 -1311.15523031405 -0.000000001160 -1311.15523031444 -0.000000000397 -1311.15523031443 0.000000000013 -1311.15523031444 -0.000000000010 -1311.15523031 27 1.305030873393e+03 -7.962682297380e+03 2.895485601935e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318712 IEndB= 318712 NGot= 402653184 MDV= 402450023 LenX= 402450023 LenY= 402350986 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652416 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= 640000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.13D-14 1.00D-09 XBig12= 6.83D+03 7.91D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.13D-14 1.00D-09 XBig12= 2.33D+03 7.07D+00. 135 vectors produced by pass 2 Test12= 2.13D-14 1.00D-09 XBig12= 5.49D+00 3.35D-01. 135 vectors produced by pass 3 Test12= 2.13D-14 1.00D-09 XBig12= 4.39D-03 9.09D-03. 111 vectors produced by pass 4 Test12= 2.13D-14 1.00D-09 XBig12= 1.32D-06 1.19D-04. 30 vectors produced by pass 5 Test12= 2.13D-14 1.00D-09 XBig12= 1.11D-10 9.27D-07. 2 vectors produced by pass 6 Test12= 2.13D-14 1.00D-09 XBig12= 2.34D-14 1.56D-08. 1 vectors produced by pass 7 Test12= 2.13D-14 1.00D-09 XBig12= 1.51D-16 1.23D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 684 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 316.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 539.929 -0.031 285.722 43.293 0.016 125.075 1391.437 -0.119 831.373 171.684 -0.043 212.734 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9345.900S 2017-04-29T10:13:00.000+02:00 -18.78053 -18.78053 -18.76544 -18.76543 -18.76294 -14.06576 -14.02454 -14.02454 -10.03540 -10.03538 -10.00069 -10.00067 -9.99085 -9.99083 -9.95253 -9.95013 -9.94990 -9.94812 -9.94808 -9.94776 -9.93719 -9.93691 -9.93660 -9.92962 -9.92933 -9.92494 -9.92491 -9.90378 -0.99477 -0.97635 -0.95692 -0.95475 -0.93215 -0.89808 -0.87422 -0.86481 -0.80786 -0.79286 -0.76482 -0.72527 -0.70629 -0.70382 -0.68972 -0.66283 -0.65035 -0.62051 -0.61015 -0.59356 -0.59002 -0.56485 -0.54642 -0.53793 -0.53203 -0.52924 -0.50247 -0.49476 -0.47719 -0.47400 -0.45353 -0.44652 -0.44594 -0.43865 -0.43688 -0.42849 -0.42262 -0.41827 -0.40657 -0.40174 -0.39858 -0.39627 -0.39345 -0.38659 -0.38446 -0.38127 -0.38013 -0.37284 -0.36632 -0.36400 -0.36031 -0.35513 -0.34352 -0.33375 -0.32737 -0.32658 -0.32360 -0.31814 -0.30460 -0.26814 -0.26658 -0.26093 -0.25734 -0.24781 -0.24599 -0.24360 -0.24032 -0.22753 -0.21803 -0.20526 -0.18967 -0.15520 -0.10771 -0.09292 -0.05162 -0.04505 -0.00570 0.01974 0.02065 0.04179 0.06915 0.07582 0.07618 0.09229 0.09440 0.09484 0.09619 0.11167 0.11367 0.11663 0.11932 0.12964 0.13776 0.14137 0.14199 0.14423 0.14653 0.15189 0.15487 0.16562 0.16840 0.17273 0.17440 0.18146 0.18673 0.18993 0.19406 0.19583 0.19927 0.20374 0.20899 0.20979 0.21745 0.22290 0.23070 0.23233 0.23848 0.24140 0.24603 0.25072 0.25338 0.26443 0.26569 0.26798 0.27344 0.28004 0.28017 0.28866 0.29117 0.29270 0.29726 0.30545 0.30727 0.31334 0.31409 0.32756 0.33131 0.33678 0.33752 0.34386 0.34463 0.34984 0.35208 0.35726 0.36222 0.36451 0.37079 0.37629 0.37674 0.37701 0.38448 0.38840 0.40144 0.40373 0.40714 0.41293 0.41969 0.43325 0.43614 0.44373 0.45292 0.45679 0.45818 0.46476 0.47091 0.47614 0.47752 0.47897 0.49922 0.50423 0.51304 0.51427 0.51836 0.52246 0.53483 0.55055 0.56260 0.56492 0.57072 0.58754 0.58816 0.61174 0.62577 0.62592 0.64310 0.65110 0.65656 0.66042 0.68214 0.69352 0.70894 0.71209 0.73835 0.74594 0.77107 0.77940 0.78823 0.80084 0.81838 0.81991 0.82399 0.83810 0.84686 0.84975 0.85556 0.86832 0.86897 0.88032 0.88707 0.91233 0.91571 0.94555 0.94756 0.97103 0.97199 0.97948 0.98255 0.98788 0.98928 1.01565 1.02225 1.03612 1.03651 1.04282 1.05391 1.06080 1.06724 1.07603 1.08934 1.10915 1.10980 1.13172 1.13639 1.14501 1.15093 1.18285 1.19687 1.20445 1.20535 1.21699 1.22740 1.23712 1.24742 1.25427 1.27200 1.27533 1.31077 1.36579 1.36602 1.40600 1.46990 1.49988 1.50423 1.64813 1.66386 1.71313 1.72863 1.74102 22.21792 22.42173 22.47656 22.48369 22.52105 22.53204 22.53790 22.56100 22.57394 22.58582 22.59631 22.63943 22.64906 22.66040 22.70683 22.71621 22.72538 22.75559 22.77832 22.80921 31.47685 31.49436 31.50198 41.52112 41.52428 41.52982 41.55275 41.56234 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 O O O O O N N N C C 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 -0.236468 -0.236433 -0.280251 -0.280247 -0.268150 -0.213965 -0.644533 -0.644521 0.046862 0.046850 0.217730 0.217726 0.045872 0.045855 0.089604 0.089617 -0.347265 -0.190957 -0.190955 -0.382601 0.291354 0.291335 -0.269191 -0.383672 -0.383669 -0.227790 -0.227798 -0.498113 0.233111 0.233219 0.239310 0.239286 0.386956 0.360657 0.386955 0.360662 0.189342 0.189405 0.293668 0.293671 0.239725 0.239727 0.235338 0.201372 0.201368 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 25 26 27 28 O O O O O N N N C C C C C C C C C C C C C C C C C C C C -0.236468 -0.236433 -0.280251 -0.280247 -0.268150 -0.213965 0.103080 0.103096 0.046862 0.046850 0.217730 0.217726 0.045872 0.045855 0.089604 0.089617 0.119066 -0.190957 -0.190955 0.095995 0.291354 0.291335 0.109556 -0.090005 -0.089998 0.011934 0.011930 0.139966 0.00000 -1.45576400e-01 -2.56655681e-03 -3.93106660e-01 5.39929338e+02 -3.09894095e-02 2.85721919e+02 4.32932843e+01 1.55847348e-02 1.25075009e+02 -8.3946 -5.6734 -3.8047 0.0005 0.0009 0.0010 16.2091 18.0645 43.5191 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3148 18.0598 43.5182 48.8177 68.7176 81.2566 95.0794 117.1800 119.9889 137.3543 139.3379 150.9727 153.4436 161.6669 205.4637 216.2625 231.6173 242.2798 255.1873 273.5046 298.1038 318.0948 332.7471 346.8483 355.5193 391.9026 410.4132 420.6959 425.0698 436.4545 449.2355 456.3779 482.5737 503.3155 510.5578 531.6998 600.5302 616.3274 632.7702 641.6112 654.1839 682.6857 684.6173 689.5400 722.9779 727.3912 733.9637 746.7172 764.9757 786.5101 790.1024 809.7867 814.1605 819.0380 861.6380 869.2117 870.2251 878.2158 900.5413 936.1814 963.0222 989.3456 998.7585 1002.5422 1015.2124 1031.7679 1045.5718 1047.9159 1060.7884 1087.3001 1091.8072 1112.5340 1137.3794 1153.6264 1160.3711 1171.0189 1177.2462 1183.5078 1220.8018 1236.0021 1277.9838 1283.6198 1286.1365 1302.3180 1332.7430 1344.7608 1362.6105 1370.8208 1381.5443 1390.9358 1395.6685 1410.4760 1417.3000 1439.1832 1440.6521 1449.9842 1457.8664 1459.8982 1465.5783 1467.9684 1477.2244 1488.2991 1493.1503 1525.7501 1557.3459 1564.4172 1592.1861 1592.1872 1605.5288 1609.9749 1636.3495 1672.2925 2903.4372 2925.6466 2949.5783 2997.3350 3008.0124 3018.8641 3063.5801 3089.8059 3105.1176 3137.0082 3153.5687 3166.4773 3174.2087 3328.3565 3329.9413 3548.8458 3549.4649 5.4567 5.8274 6.8699 1.9257 8.1848 2.6086 7.0664 2.1648 5.7322 6.0686 5.3512 6.6354 7.6232 5.0367 7.7162 4.5508 1.1923 7.8825 3.1424 8.6582 7.2716 3.9930 5.5904 7.4105 3.7845 8.0080 6.1161 8.2739 3.3705 6.4010 9.2770 7.2862 4.5864 6.4659 6.0962 7.7578 7.3621 8.8230 6.3176 6.5054 4.9549 3.8573 1.2683 1.4234 5.7557 4.1588 2.4125 1.6499 4.8480 8.1556 2.0010 1.6584 1.1064 1.2851 2.3117 2.8766 7.0196 2.4890 5.9072 1.9767 8.6327 3.9783 1.3880 2.9778 1.3613 2.0431 3.8785 3.8244 3.9595 4.0676 2.1095 1.2560 2.2208 1.5764 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