Gaussian 09 GINC-KIMIK2019 CBGUSER 000265289 EM64L-G09RevD.01 5-Mar-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 338.21299999999974 0 1 AuxInfo=1/0/N:26,23,24,20,21,15,25,18,16,13,19,11,10,22,17,12,14,9,8,7,6,5,4,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,14.3,15.3,19.2,20.2,21.2/rA:43OOOONN2N2N2NCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s3s10;s1s5s10;s1s11;s2s3;s4s13;s14;s5s7;s5s6;s6s17;s16;s16;s8s9s19;s20;s21;s7s8;s23s24;s10;s11;s12;s13;s14;s15;s15;s18;s4;s20;s21;s23;s24;s25;s26;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10893.inp" -scrdir="/scratch/" chk=000265289.chk nprocshared=4 mem=7GB #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 000265289 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 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 16 17 18 19 20 20 21 21 23 23 24 24 25 26 12 13 10 14 11 14 15 35 12 17 18 18 19 17 25 22 25 22 42 43 11 12 27 13 28 29 15 30 16 31 32 33 20 21 19 34 22 23 36 24 37 26 38 26 39 40 41 1.4304 1.4594 1.4331 1.4445 1.4414 1.4493 1.4251 0.9923 1.4754 1.4027 1.4396 1.3342 1.4064 1.3719 1.3614 1.3821 1.37 1.3686 1.0081 1.0086 1.5497 1.5549 1.1085 1.544 1.1082 1.123 1.5383 1.1113 1.5055 1.1108 1.1069 1.1066 1.4026 1.3998 1.439 1.0803 1.4277 1.3968 1.09 1.3981 1.0932 1.3997 1.0894 1.3982 1.0897 1.1043 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 12 10 11 15 12 12 17 18 17 22 22 22 42 2 2 2 11 11 12 3 3 3 10 10 13 1 1 1 5 5 10 1 1 1 11 11 15 2 2 2 3 3 16 4 4 4 13 13 32 14 14 20 5 5 7 5 5 6 6 6 17 16 16 23 16 16 24 8 8 9 20 20 26 21 21 26 7 7 8 23 23 24 1 2 3 4 5 5 5 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 14 14 35 17 18 18 19 25 25 42 43 43 11 12 27 12 27 27 10 13 28 13 28 28 5 10 29 10 29 29 11 15 30 15 30 30 3 16 31 16 31 31 13 32 33 32 33 33 20 21 21 7 19 19 6 34 34 17 22 22 23 36 36 24 37 37 9 19 19 26 38 38 26 39 39 8 40 40 24 41 41 111.9196 109.9387 110.0871 109.6494 125.4305 128.4534 105.9545 105.9174 113.3671 118.8168 120.7626 120.2901 118.8248 105.5227 110.378 104.4119 105.7105 116.4114 114.0718 104.7308 113.4936 103.7334 105.836 115.9441 113.0236 107.1403 107.9622 106.4017 111.2983 109.9631 113.7248 107.3323 104.6163 106.0299 115.6856 110.9432 111.4854 105.2626 112.677 105.9822 112.0788 105.9762 114.1778 109.9421 103.945 110.9657 111.2783 110.9984 109.5081 119.1318 120.6197 120.1947 129.6316 105.6967 124.6636 112.2441 121.2392 126.5126 110.1654 132.9871 116.8467 119.7638 120.0732 120.1621 119.8111 119.8042 120.3837 118.5602 118.8156 122.622 120.0879 119.9037 120.0084 120.0806 119.8021 120.1174 127.4896 116.7803 115.7301 120.057 119.9381 120.0048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 13 13 13 12 12 12 14 14 14 10 10 10 14 14 14 11 11 11 35 35 35 17 17 17 18 18 18 12 12 18 18 12 12 17 17 19 19 18 18 25 25 17 17 25 25 22 22 42 42 43 43 2 2 2 12 12 12 27 27 27 2 2 2 11 11 11 27 27 27 3 3 3 10 10 10 28 28 28 1 1 1 11 11 11 30 30 30 2 2 3 3 31 31 14 14 21 21 14 14 20 20 5 5 7 7 6 6 17 17 16 16 36 36 16 16 37 37 20 20 38 38 21 21 39 39 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 12 12 12 13 13 13 10 10 10 14 14 14 11 11 11 14 14 14 15 15 15 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 19 19 17 17 25 25 22 22 25 25 22 22 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 5 10 29 11 15 30 11 12 27 3 16 31 10 13 28 2 16 31 13 32 33 1 10 29 1 10 29 7 19 7 19 6 34 6 34 5 34 17 22 5 19 8 40 9 19 7 40 8 19 8 19 3 13 28 3 13 28 3 13 28 1 5 29 1 5 29 1 5 29 1 15 30 1 15 30 1 15 30 4 32 33 4 32 33 4 32 33 20 21 20 21 20 21 23 36 23 36 24 37 24 37 6 22 6 22 8 9 8 9 26 38 26 38 26 39 26 39 24 41 24 41 23 41 23 41 110.8817 -9.0895 -131.5233 11.863 135.2727 -106.774 -13.8003 99.9633 -137.0321 21.1678 -101.2631 133.1875 12.0393 -102.9184 134.0402 -20.4821 102.3336 -132.506 70.4582 -170.3415 -52.7204 127.288 -114.8974 12.048 -47.4288 70.3859 -162.6688 3.8778 -177.1292 179.5767 -1.4303 176.9764 -2.3333 1.452 -177.8577 -0.7937 178.4719 -0.1569 -179.8295 179.0808 0.2595 -0.1316 179.8154 -179.3039 0.1739 -0.0821 179.9705 -1.979 178.5643 -177.9071 2.6362 1.0366 121.2375 -112.598 -115.9348 4.2661 130.4306 116.2736 -123.5255 2.639 -111.0631 131.6203 6.7583 2.5809 -114.7358 120.4022 131.76 14.4433 -110.4187 104.7374 -11.5858 -139.8471 -9.5616 -125.8847 105.854 -137.4883 106.1886 -22.0728 -170.2591 75.1322 -47.0996 -52.4154 -167.024 70.7442 75.5779 -39.0308 -161.2626 167.8935 -14.7695 49.3802 -133.2827 -71.1297 106.2073 178.1597 -2.1776 0.8111 -179.5262 -178.0518 1.5953 -0.7431 178.9041 1.0356 -179.2328 -179.9074 -0.1757 179.6 -0.9447 -0.0556 179.3997 -0.3704 179.6695 179.9672 0.0071 0.2345 -179.7419 -179.4106 0.613 -0.1357 179.9613 179.8244 -0.0787 0.2044 -179.8926 -179.8193 0.0837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 94125 LenC2= 15357 LenP2D= 48327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 9.40D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00359 0.00412 0.00695 0.00885 0.00971 0.01332 0.01495 0.01602 0.01686 0.01694 0.01715 0.01862 0.01957 0.02012 0.02074 0.02083 0.02101 0.02106 0.02107 0.02109 0.02113 0.02117 0.02126 0.02139 0.02266 0.02929 0.03438 0.03878 0.03952 0.04331 0.04355 0.05030 0.05092 0.05509 0.05789 0.05977 0.06051 0.06485 0.06920 0.07532 0.07894 0.08020 0.09099 0.09481 0.09857 0.11616 0.14255 0.14468 0.14628 0.15552 0.15864 0.15994 0.16000 0.16000 0.16001 0.16002 0.16007 0.16018 0.16842 0.17395 0.18600 0.20460 0.21659 0.21996 0.22014 0.22522 0.23240 0.23488 0.23740 0.24207 0.24479 0.24997 0.25000 0.25063 0.25230 0.26392 0.26671 0.28612 0.29921 0.31522 0.32091 0.32460 0.32517 0.32744 0.32781 0.32923 0.33206 0.33241 0.33490 0.34464 0.34526 0.34841 0.34864 0.34881 0.34957 0.35071 0.35488 0.36151 0.36895 0.37191 0.38032 0.38553 0.40203 0.40553 0.41685 0.41830 0.42080 0.42634 0.44563 0.45546 0.45791 0.45891 0.46204 0.46287 0.46453 0.46845 0.49239 0.49635 0.50298 0.51243 0.51714 0.55651 RFO step: Lambda=-2.46354607D-07. 1 2 3 0.00189324 0.00000114 0.00000000 0.00000063 0.00000025 0.00000025 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 2.76590 2.81200 2.77585 2.77702 2.80523 2.80720 2.76851 1.87976 2.78270 2.65315 2.66269 2.54017 2.66294 2.57435 2.58455 2.59993 2.58676 2.58543 1.92364 1.92320 2.95128 2.95368 2.08025 2.92503 2.08040 2.08177 2.91709 2.09906 2.88035 2.08743 2.08001 2.09116 2.67759 2.67409 2.68241 2.05594 2.69617 2.66828 2.07163 2.66993 2.06933 2.67348 2.07031 2.67079 2.06998 2.06714 2.07032 1.89131 1.88991 1.89747 1.86528 2.16559 2.26399 1.85236 1.81654 1.94702 2.06809 2.07602 2.09435 2.11278 1.84406 1.98396 1.84904 1.84144 1.99868 1.94768 1.83334 1.98642 1.85453 1.83728 1.99191 1.95981 1.96052 1.85989 1.87366 1.96308 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0.00000 0.00004 0.00002 0.00005 -0.00005 0.00002 -0.00021 -0.00015 0.00004 -0.00005 0.00001 -0.00009 -0.00002 0.00008 -0.00009 0.00001 2.76663 2.81176 2.77608 2.77704 2.80526 2.80728 2.76862 1.87957 2.78215 2.65324 2.66273 2.54016 2.66297 2.57426 2.58456 2.59989 2.58667 2.58543 1.92362 1.92321 2.95124 2.95363 2.08025 2.92486 2.08040 2.08174 2.91691 2.09914 2.88022 2.08746 2.07999 2.09111 2.67763 2.67409 2.68242 2.05594 2.69613 2.66828 2.07160 2.66997 2.06934 2.67349 2.07031 2.67078 2.06997 2.06714 2.07032 1.89142 1.88991 1.89765 1.86533 2.16581 2.26366 1.85242 1.81658 1.94701 2.06809 2.07608 2.09437 2.11271 1.84388 1.98394 1.84869 1.84165 1.99889 1.94780 1.83330 1.98627 1.85451 1.83725 1.99221 1.95975 1.96046 1.85958 1.87332 1.96334 1.84932 1.95755 1.84252 1.88691 1.91195 1.99896 1.89181 1.92873 1.83822 1.98039 1.85663 1.97221 1.85421 1.95214 1.93952 1.84404 1.95868 1.93035 1.88555 1.90584 2.09163 2.10153 2.08794 2.23354 1.83858 2.21095 1.97714 2.13887 2.16715 1.94003 2.31218 2.03096 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-3.09290 0.04319 -0.02088 3.11520 0.00548 -3.13341 3.13161 -0.00727 -3.13619 0.00396 0.00199 -3.14105 -0.00556 3.13396 3.13770 -0.00597 0.00962 -3.12876 -3.12641 0.01839 -0.00580 3.13741 3.13787 -0.00211 0.00377 -3.13943 -3.14104 -0.00106 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000019 0.008339 0.001893 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.362821e-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 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 16 17 18 19 20 20 21 21 23 23 24 24 25 26 12 13 10 14 11 14 15 35 12 17 18 18 19 17 25 22 25 22 42 43 11 12 27 13 28 29 15 30 16 31 32 33 20 21 19 34 22 23 36 24 37 26 38 26 39 40 41 1.4636 1.488 1.4689 1.4695 1.4845 1.4855 1.465 0.9947 1.4725 1.404 1.409 1.3442 1.4092 1.3623 1.3677 1.3758 1.3689 1.3682 1.0179 1.0177 1.5617 1.563 1.1008 1.5479 1.1009 1.1016 1.5437 1.1108 1.5242 1.1046 1.1007 1.1066 1.4169 1.4151 1.4195 1.088 1.4267 1.412 1.0963 1.4129 1.095 1.4147 1.0956 1.4133 1.0954 1.0939 1.0956 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 10 11 15 12 12 17 18 17 22 22 22 42 2 2 2 11 11 12 3 3 3 10 10 13 1 1 1 5 5 10 1 1 1 11 11 15 2 2 2 3 3 16 4 4 4 13 13 32 14 14 20 5 5 7 5 5 6 6 6 17 16 16 23 16 16 24 8 8 9 20 20 26 21 21 26 7 7 8 23 23 24 1 2 3 4 5 5 5 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 14 14 35 17 18 18 19 25 25 42 43 43 11 12 27 12 27 27 10 13 28 13 28 28 5 10 29 10 29 29 11 15 30 15 30 30 3 16 31 16 31 31 13 32 33 32 33 33 20 21 21 7 19 19 6 34 34 17 22 22 23 36 36 24 37 37 9 19 19 26 38 38 26 39 39 8 40 40 24 41 41 108.364 108.2839 108.717 106.8726 124.079 129.717 106.1325 104.0802 111.5561 118.493 118.9472 119.9974 121.0536 105.6567 113.6726 105.942 105.5066 114.5159 111.5941 105.0424 113.8133 106.2565 105.2685 114.1278 112.2891 112.3292 106.5636 107.3529 112.4759 105.9371 112.1564 105.5707 108.1066 109.5425 114.5419 108.3899 110.5084 105.3366 113.4599 106.3899 112.9969 106.2305 111.8427 111.1324 105.6713 112.2228 110.5817 108.0396 109.1888 119.8324 120.4148 119.632 127.9695 105.3465 126.6778 113.2853 122.5368 124.177 111.1544 132.4789 116.3664 120.1572 119.7933 120.0495 120.1118 119.4634 120.424 118.8904 118.7712 122.3383 120.1397 119.7339 120.1263 120.2204 119.6569 120.1225 128.1341 116.2108 115.6551 119.7283 120.1112 120.1604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 13 13 13 12 12 12 14 14 14 10 10 10 14 14 14 11 11 11 35 35 35 17 17 17 18 18 18 12 12 18 18 12 12 17 17 19 19 18 18 25 25 17 17 25 25 22 22 42 42 43 43 2 2 2 12 12 12 27 27 27 2 2 2 11 11 11 27 27 27 3 3 3 10 10 10 28 28 28 1 1 1 11 11 11 30 30 30 2 2 3 3 31 31 14 14 21 21 14 14 20 20 5 5 7 7 6 6 17 17 16 16 36 36 16 16 37 37 20 20 38 38 21 21 39 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 12 12 12 13 13 13 10 10 10 14 14 14 11 11 11 14 14 14 15 15 15 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 19 19 17 17 25 25 22 22 25 25 22 22 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 5 10 29 11 15 30 11 12 27 3 16 31 10 13 28 2 16 31 13 32 33 1 10 29 1 10 29 7 19 7 19 6 34 6 34 5 34 17 22 5 19 8 40 9 19 7 40 8 19 8 19 3 13 28 3 13 28 3 13 28 1 5 29 1 5 29 1 5 29 1 15 30 1 15 30 1 15 30 4 32 33 4 32 33 4 32 33 20 21 20 21 20 21 23 36 23 36 24 37 24 37 6 22 6 22 8 9 8 9 26 38 26 38 26 39 26 39 24 41 24 41 23 41 23 97.0646 -26.5317 -146.8738 30.8288 153.8371 -85.686 -21.2256 93.9905 -143.1116 27.3608 -96.7389 139.8659 9.7403 -104.8839 131.0236 -22.7426 101.649 -135.3599 69.2048 -170.8034 -51.8968 109.0842 -130.6873 -7.8269 -67.4012 52.8273 175.6876 3.3596 -177.5024 -179.454 -0.316 177.2725 -2.3955 0.3024 -179.3656 -0.1458 179.5158 -0.0672 179.7162 179.3745 0.411 -0.1343 179.8169 -179.7875 0.1088 -0.1128 179.9358 -0.2 179.9076 -179.7113 0.3963 6.8506 127.2976 -109.1251 -113.8462 6.6008 130.1781 123.0395 -116.5135 7.0638 -103.6689 132.8261 13.5305 11.6358 -111.8692 128.8353 136.5915 13.0865 -106.209 92.245 -26.5647 -150.4595 -22.2451 -141.0549 95.0503 -146.9844 94.2059 -29.689 -160.3965 82.572 -36.8699 -43.0249 -160.0564 80.5017 79.7321 -37.2994 -156.7413 161.4868 -22.5224 41.6585 -142.3507 -78.1589 97.8319 177.1076 -2.9865 1.0852 -179.0089 -177.201 2.4743 -1.2021 178.4731 0.2466 -179.5751 179.3993 -0.4225 -179.6477 0.2448 0.1269 -179.9806 -0.3186 179.5607 179.7757 -0.345 0.5542 -179.2658 -179.1178 1.0621 -0.3347 179.7631 179.7865 -0.1156 0.2174 -179.8806 -179.9635 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 338.21299999999974 AuxInfo=1/0/N:26,23,24,20,21,15,25,18,16,13,19,11,10,22,17,12,14,9,8,7,6,5,4,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,14.3,15.3,19.2,20.2,21.2/rA:43OOOONN2N2N2NCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s3s10;s1s5s10;s1s11;s2s3;s4s13;s14;s5s7;s5s6;s6s17;s16;s16;s8s9s19;s20;s21;s7s8;s23s24;s10;s11;s12;s13;s14;s15;s15;s18;s4;s20;s21;s23;s24;s25;s26;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.345951 0.000000 3.338453 2.299892 0.000000 3.639094 4.782457 2.765534 0.000000 2.338067 3.585369 4.643521 5.724558 0.000000 4.182866 5.683733 6.541338 7.273032 2.303684 0.000000 4.214651 4.529678 6.306308 7.720138 2.510894 3.647988 0.000000 6.184479 6.772634 8.500820 9.771920 4.124739 3.786382 2.449605 0.000000 6.843304 7.910592 9.281778 10.245703 4.717856 3.127023 4.235164 2.364779 0.000000 2.415669 1.433130 2.369602 4.348720 2.502217 4.459346 4.155774 6.209510 6.993541 0.000000 2.420049 2.375720 1.441384 2.951704 3.483296 5.186411 5.503236 7.506619 8.045795 1.549671 0.000000 1.430354 2.454292 3.386959 4.625939 1.475386 3.728542 3.137393 5.255477 6.148581 1.554920 2.474711 0.000000 1.459424 3.432878 2.497215 2.427517 3.315052 4.899344 5.467234 7.394253 7.831450 2.468086 1.544044 2.394655 0.000000 3.637743 1.444538 1.449328 3.927560 4.629730 6.762119 5.733391 8.060054 9.180281 2.356373 2.369197 3.277277 3.353535 0.000000 2.372640 4.229072 2.799520 1.425116 4.627568 6.278544 6.509336 8.555995 9.129006 3.674745 2.609506 3.529175 1.538323 3.648634 0.000000 3.672918 2.455617 2.450988 4.013140 5.036227 7.295931 5.820851 8.252882 9.579528 3.285455 3.299538 3.576267 3.689634 1.505486 3.508757 0.000000 3.523102 4.385756 5.840272 7.048803 1.402738 2.333286 1.371862 2.744741 3.723392 3.597369 4.793175 2.558120 4.665949 5.577621 5.881772 5.863012 0.000000 2.975011 4.617738 5.251951 5.959151 1.439626 1.334236 3.620033 4.544335 4.374148 3.300015 3.882597 2.625078 3.578996 5.570579 4.994858 6.126501 2.269442 0.000000 4.444629 5.581433 6.860932 7.871642 2.265094 1.406441 2.489649 2.418873 2.453246 4.606080 5.649639 3.701296 5.446313 6.784413 6.753541 7.181934 1.439011 2.188045 0.000000 4.404201 3.742595 2.938016 3.652877 6.150049 8.349872 7.079283 9.502328 10.764503 4.417957 4.004098 4.676003 4.164336 2.507911 3.454212 1.402579 7.065248 7.122135 8.344205 0.000000 3.778780 2.797351 3.620566 5.074730 4.805009 7.104511 5.010346 7.455211 9.030552 3.633391 4.110270 3.466305 4.298438 2.524381 4.255005 1.399762 5.333760 6.085516 6.739223 2.429276 0.000000 5.757219 6.695046 8.172515 9.259504 3.599206 2.598993 2.867734 1.382133 1.368638 5.870319 7.016794 4.958260 6.838444 7.963586 8.101200 8.297023 2.442301 3.599544 1.427731 9.503418 7.694280 0.000000 5.092460 4.870790 4.278409 4.486394 6.915570 9.121517 7.576129 9.985517 11.378259 5.527054 5.204377 5.479507 5.078525 3.793335 4.149517 2.421418 7.703183 7.949650 9.014967 1.396769 2.800021 10.094105 0.000000 4.565494 4.191360 4.773246 5.703036 5.757045 8.001731 5.697060 8.068172 9.759531 4.925620 5.287947 4.495934 5.190575 3.805315 4.836642 2.420712 6.159405 7.040049 7.559124 2.800275 1.398102 8.418628 2.423770 0.000000 5.495737 5.801490 7.647702 9.051160 3.647725 4.113259 1.361435 1.369958 3.611648 5.447580 6.815069 4.471879 6.763823 7.047389 7.820923 7.125291 2.284086 4.481670 2.731092 8.387297 6.230205 2.369053 8.818872 6.806483 0.000000 5.162422 5.050679 5.037855 5.450539 6.744159 8.963918 6.969297 9.333527 10.915651 5.737697 5.748733 5.403501 5.530341 4.299726 4.789555 2.794790 7.304088 7.912734 8.661751 2.422914 2.422644 9.600565 1.399733 1.398192 8.109742 0.000000 3.271618 2.018269 3.155734 5.213362 2.585721 4.138117 4.168069 5.940263 6.556909 1.108495 2.271220 2.247799 3.300445 3.158713 4.644895 4.263202 3.517448 3.149892 4.317164 5.431068 4.554385 5.524147 6.578763 5.879137 5.324750 6.768830 0.000000 3.300718 3.131145 2.015944 3.249705 4.056592 5.376808 6.227578 8.039532 8.322822 2.265419 1.108166 3.346302 2.224979 3.146213 3.277550 4.263048 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8.238571 9.133846 3.578788 2.595548 2.872843 1.375821 1.368152 5.962101 7.032864 4.921939 6.673709 8.048639 7.987966 8.225210 2.418544 3.583218 1.426750 9.270010 7.703455 0.000000 4.742836 4.941616 4.335627 5.090354 6.760604 8.985666 7.179407 9.587073 11.074554 5.503324 5.242834 5.355597 5.109961 3.844960 4.515369 2.451847 7.443860 7.847170 8.763632 1.411993 2.826026 9.775093 0.000000 4.522397 4.276324 4.897800 6.418307 5.800254 8.062562 5.485531 7.865762 9.663431 4.989086 5.442203 4.561959 5.442167 3.849015 5.505389 2.450443 6.101355 7.120918 7.512759 2.824585 1.412868 8.304152 2.445818 0.000000 5.283286 6.123886 7.743767 8.989176 3.619934 4.102343 1.367687 1.368853 3.605507 5.614030 6.860295 4.411918 6.562438 7.192664 7.724824 7.035233 2.257324 4.442179 2.715966 8.101013 6.187264 2.358708 8.385163 6.555050 0.000000 4.960776 5.138409 5.142530 6.170024 6.673897 8.919499 6.592139 8.955263 10.667749 5.761037 5.857742 5.367376 5.689162 4.357325 5.357457 2.834181 7.102193 7.908107 8.478651 2.449747 2.450266 9.330350 1.414743 1.413323 7.679168 0.000000 3.285179 2.063444 3.225265 5.133439 2.567577 4.024746 4.437354 6.186722 6.653405 1.100822 2.253359 2.218400 3.233319 3.226932 4.651359 4.289398 3.679886 2.905953 4.380090 5.426252 4.621298 5.668376 6.577546 5.931143 5.620195 6.794520 0.000000 3.336701 3.120992 2.081007 3.052879 4.027559 5.298517 6.280319 8.097199 8.321943 2.248705 1.100899 3.336705 2.213699 3.193496 3.164408 4.334252 5.414116 3.999209 6.020471 4.910800 5.293603 7.434327 6.204316 6.510780 7.549625 6.904155 2.471644 0.000000 2.077897 2.603427 3.897350 5.460183 2.067074 4.339331 2.565990 4.952764 6.265061 2.226062 3.312438 1.101624 3.271023 3.358626 4.342769 3.264826 2.568296 3.426983 3.925150 4.369066 2.875021 4.964762 4.998606 3.763074 3.928182 4.746662 2.890205 4.253329 0.000000 2.133984 4.279930 3.418260 2.915368 3.216836 4.276011 5.483361 7.101791 7.228283 2.999101 2.171294 2.862241 1.110774 4.386110 2.195025 4.869720 4.521062 3.063669 5.001311 5.243951 5.567672 6.385363 6.189896 6.464772 6.664239 6.743457 3.450412 2.376185 3.880114 0.000000 4.608557 2.072632 2.084274 4.775490 5.609778 7.641230 6.744093 9.052168 10.115750 3.217967 3.221686 4.306536 4.398124 1.104620 4.763761 2.190042 6.599145 6.407806 7.735341 3.002473 3.148400 8.929845 4.283816 4.388049 8.049136 4.849381 3.850167 3.759648 4.334565 5.315982 0.000000 2.900364 5.462860 3.950884 2.056454 5.021361 6.329369 6.758182 8.566034 8.987976 4.618462 3.520659 4.277141 2.188381 4.949893 1.100693 4.858155 6.126280 5.217861 6.809031 4.566593 5.689427 8.068893 5.163994 6.176627 7.947415 5.942669 5.421376 3.974076 4.940032 2.412437 5.856984 0.000000 2.498662 4.333489 2.863968 2.144102 4.904021 6.733064 6.330973 8.482007 9.310774 3.930574 2.999639 3.729681 2.159954 3.542719 1.106593 3.172083 5.972361 5.514392 6.964181 2.771572 4.087526 8.207607 3.439061 4.564078 7.621361 4.290477 4.942064 3.794803 4.110350 3.062482 4.431036 1.799099 0.000000 3.311621 4.572406 4.819519 5.238286 2.194999 2.152576 4.582716 5.600203 5.264545 3.123936 3.341856 2.943338 3.136523 5.380118 4.570179 6.102490 3.289227 1.087959 3.228071 6.915386 6.435880 4.615327 7.891052 7.473540 5.514208 8.142529 2.810408 3.282575 3.947611 2.449325 6.227715 4.792024 5.256000 0.000000 3.888170 4.388947 2.090691 0.994728 5.800468 7.400767 7.706488 9.805647 10.329906 4.072289 2.608360 4.686625 2.709880 3.438742 1.995434 3.897873 7.111559 6.077527 7.949915 3.580217 5.209695 9.328158 4.719308 6.047740 9.048533 5.846292 4.835166 2.787767 5.322512 3.345976 3.918084 2.868415 2.338977 5.465510 0.000000 4.351065 4.144321 2.675397 3.439724 6.421956 8.524677 7.541248 9.935411 11.058078 4.607193 3.881831 4.982395 4.077714 2.745653 3.404809 2.180144 7.441150 7.240432 8.627701 1.096258 3.440979 9.843134 2.178469 3.920828 8.875131 3.443122 5.615573 4.620003 5.032454 5.128329 3.053013 4.300330 2.628635 7.004115 2.813568 0.000000 3.920615 2.501936 4.044051 6.244894 4.460061 6.695508 4.343290 6.745191 8.394604 3.413494 4.342773 3.300729 4.785726 2.749567 5.409613 2.173914 4.813478 5.762111 6.196303 3.437816 1.095044 7.056646 3.920966 2.182260 5.506844 3.444543 4.144528 5.316307 2.479351 5.704722 3.295468 6.242538 4.790264 6.143100 5.772050 4.341902 0.000000 5.477292 5.912902 4.993897 5.265760 7.644622 9.813807 8.137859 10.509876 11.949903 6.401124 5.947333 6.257949 5.701302 4.718462 4.837873 3.442494 8.364227 8.661738 9.647826 2.174498 3.921579 10.672592 1.095562 3.440176 9.330127 2.181194 7.485214 6.841958 5.980459 6.740027 5.087990 5.360958 3.770970 8.638789 4.964509 2.504317 5.016498 0.000000 5.132895 4.904332 5.844443 7.407974 6.080083 8.264003 5.297290 7.550783 9.525162 5.600541 6.256229 5.014801 6.221987 4.723911 6.404666 3.440336 6.132108 7.460968 7.539807 3.919962 2.174311 8.160088 3.440214 1.095387 6.197915 2.179729 6.452592 7.329424 4.062472 7.182073 5.243678 7.009139 5.496291 7.949211 7.075306 5.016205 2.509470 4.348189 0.000000 5.960078 6.633997 8.340737 9.681793 4.546725 5.195404 2.094927 2.089717 4.451259 6.320899 7.597502 5.127964 7.319102 7.641770 8.387594 7.326553 3.253335 5.482756 3.809449 8.372171 6.309523 3.326101 8.511145 6.493184 1.093884 7.645707 6.404366 8.360485 4.456928 7.529069 8.454070 8.630952 8.159032 6.540265 9.700116 9.234566 5.623325 9.456258 5.963855 0.000000 5.809210 6.203819 6.207129 7.023124 7.507103 9.704926 7.199923 9.466718 11.271954 6.791745 6.891633 6.275082 6.603709 5.452847 6.178031 3.929735 7.817487 8.758729 9.183102 3.442461 3.443218 9.938959 2.181038 2.180286 8.178063 1.095568 7.821697 7.944100 5.603081 7.624718 5.922199 6.640312 5.089800 9.043116 6.767675 4.348124 4.350834 2.514240 2.513481 8.034763 0.000000 7.729490 8.887710 10.251697 11.032475 5.592192 4.126789 4.794863 2.544976 1.017946 7.957412 8.997052 6.972243 8.609573 10.090293 9.905086 10.284475 4.481579 5.354236 3.358536 11.325007 9.722716 2.063057 11.792869 10.263707 3.906245 11.295903 7.562586 9.304370 7.021820 8.202319 10.947761 9.889126 10.178578 6.277554 11.281002 11.896687 9.044725 12.675234 10.032537 4.560198 11.842468 0.000000 6.950516 8.211946 9.322818 9.911922 4.797750 2.827394 4.850696 3.288075 1.017716 7.095674 7.958510 6.264834 7.579091 9.381789 8.911944 9.757488 4.055772 4.164214 2.659988 10.757276 9.431436 2.073612 11.380757 10.136394 4.427619 11.091735 6.615844 8.108017 6.584879 7.009770 10.241564 8.873789 9.349813 4.923583 10.203858 11.186472 8.817346 12.229358 10.094892 5.351549 11.746852 1.772219 0.000000 0.3710943 0.1259561 0.1065480 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= 285 285 285 285 285 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 94125 LenC2= 15385 LenP2D= 48220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.02D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 284 285 285 285 285 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1230.76382073785 -1230.77340325938 -0.009582521531 -1231.00604091869 -0.232637659308 -1231.00354153046 0.002499388224 -1231.06180604714 -0.058264516681 -1231.07057319344 -0.008767146294 -1231.07137233348 -0.000799140042 -1231.07147049416 -0.000098160684 -1231.07147939666 -0.000008902502 -1231.07161004108 -0.000130644411 -1231.07161632746 -0.000006286386 -1231.07161382389 0.000002503569 -1231.07161702912 -0.000003205228 -1231.07161710938 -0.000000080261 -1231.07161711098 -0.000000001603 -1231.07161711135 -0.000000000367 -1231.07161711139 -0.000000000034 -1231.07161711140 -0.000000000018 -1231.07161711 18 1.226178426198e+03 -7.619858399935e+03 2.789657045190e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281472 IEndB= 281472 NGot= 939524096 MDV= 939345995 LenX= 939345995 LenY= 939259118 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. -1.87605230e-01 2.05898283e-01 -4.75500501e-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 8 8 8 8 7 7 7 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 -0.002616761 -0.004786715 0.014021552 -0.003498738 -0.019455815 -0.014541049 -0.022794400 0.009316808 -0.005602373 -0.021468996 0.019971654 -0.011601854 0.015609968 -0.003099385 0.002048119 0.008950112 0.004392753 0.000731260 -0.011247375 0.006290985 -0.001720683 0.002003510 0.002522037 -0.000505139 -0.004824756 0.001535524 0.000374361 0.011238289 -0.003195605 -0.001416885 0.007427536 0.018597083 -0.002490987 0.015070699 -0.002261194 0.005127483 0.004641741 0.006176053 0.011011838 -0.006373609 -0.009463697 -0.010757819 0.000444789 0.004077645 0.005031760 0.000524937 -0.000430283 -0.007032632 0.014480337 -0.003659239 -0.000709154 -0.010867719 -0.024087057 -0.000360402 -0.014178534 -0.002076969 -0.000423518 -0.004251331 0.004261169 -0.003434275 0.009003058 -0.004837391 -0.002863650 -0.002099060 -0.005931436 -0.000005450 -0.009469777 0.003902034 0.002977016 0.004501275 -0.007504076 0.004993773 0.003980959 0.000814033 0.000954990 -0.004385318 -0.005120334 0.009046372 0.001151942 0.005017973 0.008693958 0.006686849 -0.002661170 0.005308587 0.011063056 0.008076865 -0.011401702 -0.006152451 0.002664799 -0.003799781 -0.002443550 -0.001855794 0.005552959 0.004400972 -0.005526369 -0.001473237 0.006653331 -0.001255671 0.001367984 -0.000656316 0.005251720 -0.000179475 0.002443368 -0.001294782 0.000776516 -0.002289679 0.002857853 -0.001936779 -0.000298760 -0.001138309 -0.001424572 -0.003486672 0.001594457 0.001494487 0.001823165 -0.002831240 0.001784247 -0.000018576 0.006766119 -0.000726518 -0.001793758 -0.001827225 0.003324821 0.004231248 -0.008751056 0.001111432 -0.001115005 0.008963249 -0.001325584 0.024087057 0.007400504 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1231.08902477271 -1231.08906588672 -0.000041114011 -1231.08906529099 0.000000595728 -1231.08906620374 -0.000000912744 -1231.08906625172 -0.000000047989 -1231.08906627424 -0.000000022516 -1231.08906627486 -0.000000000615 -1231.08906627503 -0.000000000177 -1231.08906627504 -0.000000000005 -1231.08906628 9 1.225522009735e+03 -7.584571629700e+03 2.772455494203e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281472 IEndB= 281472 NGot= 939524096 MDV= 939345995 LenX= 939345995 LenY= 939259118 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 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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 O O O O N N N 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 -0.226766 -0.251979 -0.307651 -0.445848 -0.174073 -0.078796 -0.045327 -0.062196 -0.609265 -0.159922 -0.173833 -0.102879 -0.003703 -0.151832 -0.411963 0.402334 0.163382 -0.209623 -0.103792 -0.373246 -0.375692 0.165578 -0.225037 -0.218136 -0.362522 -0.231527 0.273376 0.271326 0.300218 0.225000 0.257773 0.236277 0.238809 0.262287 0.371802 0.247138 0.265791 0.233366 0.234567 0.244634 0.232922 0.334644 0.344385 0.00000 1.27930350e-01 7.66764924e-02 -4.87678365e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3252 0.1949 -1.2396 1.2962 -132.4234 -158.4625 -150.5402 13.4842 -3.0690 -6.2307 14.7186 -11.3205 -3.3981 13.4842 -3.0690 -6.2307 143.8580 -89.5970 23.8020 18.6111 -8.8499 35.0077 -25.1650 -2.7316 9.5403 21.2788 -7658.1750 -2927.0015 -1103.2775 422.3937 -119.8720 471.0780 179.4871 -171.2385 249.6996 -2348.3038 -1740.1191 -592.4466 51.5946 -68.8669 111.0793 0 -1231.0890663 3.884E-9 3.978E-5 10.9429262,-8.4164964,-2.5264298,10.0251687,-2.281747,-4.6323582 C01 [X(C17H17N5O4)] 0.1279304 0.0766765 -0.4876784 @ -0.000102085 0.000107507 0.000050704 -0.000041839 0.000023183 -0.000057602 0.000017500 -0.000036049 0.000016279 -0.000015066 -0.000004737 -0.000053171 -0.000078661 -0.000070262 -0.000000491 -0.000075668 0.000008907 0.000128389 0.000028209 0.000017407 -0.000035094 -0.000019337 -0.000011284 -0.000009298 -0.000037671 -0.000023848 0.000027292 0.000037399 0.000046465 0.000040981 -0.000008864 0.000033999 -0.000011609 0.000194550 -0.000099640 -0.000086354 -0.000019488 -0.000033496 0.000026594 -0.000000687 -0.000020291 0.000032179 0.000022799 -0.000021890 0.000001710 -0.000024668 0.000045224 -0.000036178 -0.000031930 -0.000023281 0.000075300 0.000061147 0.000038372 -0.000067481 0.000037306 -0.000023513 -0.000076770 -0.000014847 0.000007758 0.000022613 0.000005115 0.000003325 -0.000028684 -0.000005769 -0.000017726 -0.000068083 -0.000002970 0.000005617 -0.000001857 0.000006907 -0.000026119 0.000005034 0.000004671 0.000048283 0.000096867 -0.000006346 -0.000005119 0.000000909 0.000001954 -0.000024334 0.000005392 -0.000005962 0.000008550 0.000015478 -0.000005755 0.000022989 0.000022728 0.000017836 0.000006527 0.000006765 0.000010654 -0.000019043 -0.000017987 -0.000029990 0.000013292 -0.000003758 0.000015372 -0.000010712 -0.000019268 -0.000000597 0.000006476 -0.000013769 0.000038280 0.000029312 0.000069469 0.000008156 -0.000000106 -0.000008993 0.000005096 0.000002327 0.000002049 -0.000003329 -0.000003858 -0.000000109 -0.000003472 -0.000001329 -0.000007946 -0.000001412 -0.000011311 -0.000044169 -0.000004746 -0.000002940 -0.000004867 0.000012321 0.000009886 0.000001279 0.000015887 0.000005480 0.000005529 338.21299999999974 AuxInfo=1/0/N:26,23,24,20,21,15,25,18,16,13,19,11,10,22,17,12,14,9,8,7,6,5,4,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,14.3,15.3,19.2,20.2,21.2/rA:43OOOONN2N2N2NCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s3s10;s1s5s10;s1s11;s2s3;s4s13;s14;s5s7;s5s6;s6s17;s16;s16;s8s9s19;s20;s21;s7s8;s23s24;s10;s11;s12;s13;s14;s15;s15;s18;s4;s20;s21;s23;s24;s25;s26;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000265289 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H17N5O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.21299999999974 0 1 AuxInfo=1/0/N:26,23,24,20,21,15,25,18,16,13,19,11,10,22,17,12,14,9,8,7,6,5,4,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,14.3,15.3,19.2,20.2,21.2/rA:43OOOONN2N2N2NCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s3s10;s1s5s10;s1s11;s2s3;s4s13;s14;s5s7;s5s6;s6s17;s16;s16;s8s9s19;s20;s21;s7s8;s23s24;s10;s11;s12;s13;s14;s15;s15;s18;s4;s20;s21;s23;s24;s25;s26;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11813.inp" -scrdir="/scratch/" chk=000265289-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000265289 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 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000178 0.000061 0.073783 0.022691 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.951763e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2355.5050204462 294 692 294 93 93 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 43 43 43 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 0 338.21299999999974 AuxInfo=1/0/N:26,23,24,20,21,15,25,18,16,13,19,11,10,22,17,12,14,9,8,7,6,5,4,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,14.3,15.3,19.2,20.2,21.2/rA:43OOOONN2N2N2NCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s3s10;s1s5s10;s1s11;s2s3;s4s13;s14;s5s7;s5s6;s6s17;s16;s16;s8s9s19;s20;s21;s7s8;s23s24;s10;s11;s12;s13;s14;s15;s15;s18;s4;s20;s21;s23;s24;s25;s26;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.357865 0.000000 3.246090 2.349685 0.000000 3.732538 4.954466 2.820236 0.000000 2.438923 3.677684 4.675623 5.719492 0.000000 4.386088 5.700655 6.549617 7.155520 2.299938 0.000000 3.995046 4.833103 6.382970 7.686622 2.486058 3.648216 0.000000 6.053876 7.046634 8.592503 9.670803 4.102426 3.779734 2.460989 0.000000 6.861484 8.062437 9.336479 10.078210 4.693355 3.112427 4.240270 2.362959 0.000000 2.426862 1.468918 2.417867 4.385704 2.524122 4.430311 4.308982 6.352444 7.059694 0.000000 2.417988 2.415574 1.484466 2.899405 3.480095 5.151348 5.537148 7.545441 8.047922 1.561749 0.000000 1.463649 2.538590 3.414992 4.745517 1.472539 3.728762 3.071434 5.208220 6.113286 1.563019 2.487431 0.000000 1.488044 3.519493 2.540663 2.481907 3.245414 4.827653 5.280353 7.202478 7.668446 2.471462 1.547859 2.393512 0.000000 3.511938 1.469534 1.485507 4.154221 4.657438 6.759487 5.854297 8.188657 9.249212 2.381529 2.413635 3.288627 3.419987 0.000000 2.454572 4.485868 2.860056 1.465032 4.666323 6.234149 6.448880 8.438396 8.988593 3.780753 2.600699 3.693320 1.543658 3.882119 0.000000 3.463310 2.503238 2.509813 4.472246 4.998016 7.256821 5.725614 8.171742 9.508400 3.285623 3.358872 3.537217 3.782822 1.524217 3.904450 0.000000 3.484381 4.602609 5.917801 7.019206 1.403988 2.333319 1.362289 2.720149 3.697641 3.713398 4.828913 2.540957 4.540748 5.673839 5.860990 5.816040 0.000000 3.234029 4.552229 5.217877 5.881217 1.409035 1.344203 3.581711 4.518071 4.358733 3.192576 3.809942 2.608716 3.541507 5.511000 5.002450 6.069508 2.248538 0.000000 4.483834 5.711721 6.902837 7.763574 2.245206 1.409169 2.486124 2.412072 2.448630 4.657650 5.646610 3.671792 5.309471 6.833940 6.675507 7.117403 1.419469 2.171240 0.000000 4.028785 3.793386 2.960098 4.113523 5.999052 8.208758 6.801185 9.234195 10.537864 4.375107 4.003019 4.536833 4.139413 2.545511 3.701394 1.416917 6.867757 6.986290 8.140329 0.000000 3.768805 2.872541 3.736237 5.677121 4.892078 7.187229 4.980284 7.431576 9.043670 3.707739 4.261874 3.566229 4.545147 2.551376 4.862716 1.415069 5.383812 6.160179 6.775777 2.448013 0.000000 5.732158 6.884344 8.238571 9.133846 3.578788 2.595548 2.872844 1.375822 1.368153 5.962101 7.032863 4.921939 6.673709 8.048639 7.987966 8.225211 2.418543 3.583218 1.426750 9.270010 7.703455 0.000000 4.742836 4.941616 4.335627 5.090353 6.760604 8.985666 7.179407 9.587073 11.074555 5.503325 5.242834 5.355598 5.109961 3.844960 4.515369 2.451847 7.443860 7.847171 8.763632 1.411994 2.826026 9.775093 0.000000 4.522397 4.276324 4.897800 6.418307 5.800254 8.062562 5.485530 7.865762 9.663431 4.989086 5.442203 4.561959 5.442167 3.849015 5.505389 2.450443 6.101356 7.120918 7.512758 2.824585 1.412868 8.304152 2.445818 0.000000 5.283286 6.123887 7.743767 8.989177 3.619934 4.102344 1.367687 1.368853 3.605507 5.614030 6.860294 4.411918 6.562438 7.192665 7.724825 7.035233 2.257324 4.442180 2.715966 8.101013 6.187264 2.358708 8.385164 6.555049 0.000000 4.960776 5.138409 5.142530 6.170023 6.673897 8.919500 6.592139 8.955263 10.667750 5.761038 5.857742 5.367377 5.689162 4.357324 5.357456 2.834181 7.102194 7.908107 8.478651 2.449747 2.450266 9.330351 1.414743 1.413324 7.679169 0.000000 3.285179 2.063443 3.225264 5.133439 2.567578 4.024747 4.437355 6.186723 6.653406 1.100821 2.253359 2.218400 3.233319 3.226932 4.651359 4.289398 3.679887 2.905953 4.380090 5.426251 4.621298 5.668376 6.577545 5.931143 5.620196 6.794520 0.000000 3.336700 3.120992 2.081007 3.052878 4.027559 5.298517 6.280319 8.097199 8.321944 2.248704 1.100899 3.336705 2.213698 3.193496 3.164407 4.334252 5.414116 3.999209 6.020471 4.910799 5.293603 7.434327 6.204315 6.510779 7.549625 6.904155 2.471644 0.000000 2.077896 2.603427 3.897349 5.460183 2.067073 4.339331 2.565990 4.952764 6.265061 2.226062 3.312437 1.101624 3.271023 3.358626 4.342769 3.264826 2.568297 3.426982 3.925150 4.369066 2.875021 4.964762 4.998606 3.763075 3.928182 4.746662 2.890205 4.253329 0.000000 2.133984 4.279930 3.418260 2.915369 3.216836 4.276011 5.483361 7.101791 7.228284 2.999101 2.171294 2.862241 1.110773 4.386110 2.195025 4.869720 4.521062 3.063669 5.001311 5.243950 5.567671 6.385363 6.189896 6.464772 6.664239 6.743457 3.450412 2.376184 3.880113 0.000000 4.608557 2.072632 2.084274 4.775489 5.609779 7.641230 6.744093 9.052169 10.115751 3.217967 3.221687 4.306536 4.398125 1.104620 4.763761 2.190043 6.599146 6.407806 7.735342 3.002473 3.148401 8.929845 4.283817 4.388050 8.049137 4.849381 3.850167 3.759648 4.334565 5.315982 0.000000 2.900365 5.462859 3.950884 2.056454 5.021361 6.329369 6.758182 8.566034 8.987976 4.618462 3.520659 4.277141 2.188380 4.949893 1.100693 4.858155 6.126280 5.217862 6.809030 4.566593 5.689427 8.068893 5.163994 6.176627 7.947416 5.942668 5.421376 3.974075 4.940031 2.412436 5.856984 0.000000 2.498663 4.333489 2.863968 2.144101 4.904021 6.733065 6.330973 8.482008 9.310775 3.930575 2.999639 3.729682 2.159954 3.542719 1.106593 3.172083 5.972362 5.514393 6.964181 2.771571 4.087526 8.207607 3.439061 4.564079 7.621362 4.290477 4.942064 3.794803 4.110350 3.062482 4.431037 1.799099 0.000000 3.311621 4.572406 4.819519 5.238287 2.194999 2.152576 4.582717 5.600203 5.264545 3.123936 3.341856 2.943338 3.136524 5.380119 4.570180 6.102491 3.289227 1.087958 3.228070 6.915386 6.435880 4.615327 7.891053 7.473540 5.514209 8.142529 2.810408 3.282575 3.947611 2.449326 6.227715 4.792024 5.256001 0.000000 3.888171 4.388947 2.090691 0.994728 5.800469 7.400767 7.706488 9.805648 10.329906 4.072289 2.608360 4.686625 2.709880 3.438742 1.995434 3.897873 7.111559 6.077527 7.949915 3.580216 5.209695 9.328158 4.719309 6.047741 9.048534 5.846292 4.835166 2.787767 5.322512 3.345976 3.918084 2.868415 2.338976 5.465511 0.000000 4.351065 4.144322 2.675397 3.439724 6.421957 8.524678 7.541248 9.935411 11.058078 4.607193 3.881832 4.982396 4.077715 2.745653 3.404809 2.180143 7.441150 7.240432 8.627701 1.096257 3.440979 9.843134 2.178468 3.920828 8.875131 3.443121 5.615572 4.620003 5.032454 5.128329 3.053013 4.300330 2.628635 7.004116 2.813569 0.000000 3.920616 2.501937 4.044052 6.244894 4.460061 6.695508 4.343290 6.745190 8.394604 3.413494 4.342774 3.300729 4.785726 2.749567 5.409613 2.173914 4.813479 5.762111 6.196303 3.437816 1.095044 7.056646 3.920966 2.182260 5.506845 3.444543 4.144529 5.316308 2.479352 5.704722 3.295469 6.242538 4.790265 6.143101 5.772051 4.341902 0.000000 5.477292 5.912901 4.993897 5.265760 7.644621 9.813806 8.137859 10.509875 11.949903 6.401124 5.947332 6.257949 5.701302 4.718461 4.837872 3.442493 8.364227 8.661738 9.647825 2.174499 3.921579 10.672591 1.095561 3.440176 9.330126 2.181193 7.485213 6.841957 5.980459 6.740026 5.087990 5.360957 3.770970 8.638789 4.964509 2.504316 5.016498 0.000000 5.132895 4.904332 5.844443 7.407974 6.080083 8.264003 5.297289 7.550783 9.525162 5.600540 6.256229 5.014800 6.221986 4.723911 6.404666 3.440336 6.132108 7.460968 7.539807 3.919962 2.174311 8.160087 3.440214 1.095387 6.197914 2.179730 6.452592 7.329423 4.062472 7.182072 5.243678 7.009139 5.496291 7.949211 7.075306 5.016205 2.509469 4.348189 0.000000 5.960077 6.633997 8.340737 9.681793 4.546725 5.195405 2.094926 2.089717 4.451260 6.320900 7.597501 5.127964 7.319102 7.641770 8.387594 7.326553 3.253335 5.482757 3.809450 8.372171 6.309523 3.326101 8.511145 6.493184 1.093883 7.645707 6.404366 8.360485 4.456928 7.529069 8.454070 8.630952 8.159033 6.540265 9.700117 9.234566 5.623325 9.456257 5.963855 0.000000 5.809210 6.203819 6.207128 7.023123 7.507102 9.704926 7.199922 9.466717 11.271954 6.791744 6.891633 6.275082 6.603709 5.452846 6.178030 3.929735 7.817487 8.758729 9.183102 3.442461 3.443217 9.938959 2.181037 2.180286 8.178063 1.095568 7.821696 7.944099 5.603081 7.624718 5.922199 6.640312 5.089800 9.043116 6.767675 4.348123 4.350833 2.514240 2.513481 8.034763 0.000000 7.729490 8.887709 10.251697 11.032475 5.592191 4.126789 4.794864 2.544977 1.017946 7.957412 8.997051 6.972242 8.609573 10.090293 9.905086 10.284476 4.481579 5.354236 3.358537 11.325007 9.722716 2.063057 11.792869 10.263707 3.906245 11.295904 7.562586 9.304370 7.021820 8.202319 10.947761 9.889126 10.178579 6.277553 11.281002 11.896687 9.044726 12.675233 10.032537 4.560199 11.842468 0.000000 6.950516 8.211946 9.322818 9.911922 4.797750 2.827394 4.850697 3.288075 1.017715 7.095674 7.958510 6.264833 7.579091 9.381789 8.911945 9.757488 4.055771 4.164215 2.659988 10.757275 9.431436 2.073612 11.380757 10.136393 4.427619 11.091735 6.615844 8.108017 6.584879 7.009770 10.241565 8.873789 9.349813 4.923583 10.203859 11.186473 8.817347 12.229357 10.094891 5.351549 11.746852 1.772218 0.000000 C17H17N5O4 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 0 338.21299999999974 AuxInfo=1/0/N:26,23,24,20,21,15,25,18,16,13,19,11,10,22,17,12,14,9,8,7,6,5,4,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,14.3,15.3,19.2,20.2,21.2/rA:43OOOONN2N2N2NCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s3s10;s1s5s10;s1s11;s2s3;s4s13;s14;s5s7;s5s6;s6s17;s16;s16;s8s9s19;s20;s21;s7s8;s23s24;s10;s11;s12;s13;s14;s15;s15;s18;s4;s20;s21;s23;s24;s25;s26;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3710943 0.1259561 0.1065480 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 94125 LenC2= 15385 LenP2D= 48220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.02D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 285 285 285 285 285 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1230.79514686887 -1230.79815415037 -0.003007281507 -1231.02717878551 -0.229024635131 -1231.03111109374 -0.003932308230 -1231.08362088028 -0.052509786543 -1231.08813064765 -0.004509767372 -1231.08866305600 -0.000532408347 -1231.08872164349 -0.000058587488 -1231.08872863324 -0.000006989750 -1231.08894432407 -0.000215690837 -1231.08895090926 -0.000006585190 -1231.08894896562 0.000001943640 -1231.08895141419 -0.000002448567 -1231.08895147099 -0.000000056800 -1231.08895147315 -0.000000002157 -1231.08895147355 -0.000000000399 -1231.08895147363 -0.000000000079 -1231.08895147368 -0.000000000055 -1231.08895147 18 1.225522521348e+03 -7.584572264888e+03 2.772455771620e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281956 IEndB= 281956 NGot= 939524096 MDV= 939345511 LenX= 939345511 LenY= 939258634 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523368 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= 730000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 5.11D+02 1.42D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 2.42D+02 2.55D+00. 129 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 1.07D+00 9.92D-02. 129 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 6.57D-04 2.31D-03. 110 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 1.65D-07 2.89D-05. 15 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 1.70D-11 4.82D-07. 3 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 3.73D-15 5.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 644 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.916 10.536 235.423 12.644 -10.986 144.425 498.839 29.458 473.354 28.045 -27.429 259.949 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7435S Mon Mar 5 10:07:27 2018 -18.80535 -18.80532 -18.79246 -18.75892 -14.07691 -14.03041 -14.01706 -14.00824 -14.00154 -10.02595 -10.01401 -10.00147 -9.99560 -9.99063 -9.98332 -9.98282 -9.97399 -9.96660 -9.94965 -9.94496 -9.92778 -9.91859 -9.91735 -9.91648 -9.91594 -9.91560 -1.02058 -0.98193 -0.95711 -0.93693 -0.92380 -0.90879 -0.86854 -0.83477 -0.79827 -0.79115 -0.75072 -0.71674 -0.70803 -0.69676 -0.68547 -0.64151 -0.62107 -0.61491 -0.60097 -0.59826 -0.56014 -0.54916 -0.54748 -0.54117 -0.52259 -0.51317 -0.49766 -0.48795 -0.47784 -0.47163 -0.46598 -0.44984 -0.43819 -0.43496 -0.43182 -0.42108 -0.41748 -0.41163 -0.40963 -0.40407 -0.40039 -0.39481 -0.38602 -0.38329 -0.36798 -0.36310 -0.35854 -0.33693 -0.33071 -0.32636 -0.32382 -0.31713 -0.31010 -0.30483 -0.28204 -0.27461 -0.26744 -0.25632 -0.25373 -0.24331 -0.23938 -0.23657 -0.23633 -0.23316 -0.22132 -0.20876 -0.20506 -0.07080 -0.05553 -0.04969 -0.04447 -0.02555 -0.00378 0.02002 0.03439 0.05215 0.06035 0.06839 0.07494 0.07858 0.08517 0.09409 0.09726 0.09836 0.10334 0.10764 0.11197 0.11631 0.12253 0.12841 0.13301 0.13753 0.13919 0.14417 0.14573 0.15200 0.15682 0.16735 0.16985 0.17674 0.18161 0.18562 0.19706 0.19858 0.20651 0.21188 0.21915 0.22639 0.23060 0.23334 0.23861 0.24177 0.24720 0.25053 0.25867 0.26335 0.26995 0.27559 0.27960 0.28466 0.28738 0.28968 0.29685 0.30463 0.31125 0.31711 0.32142 0.32577 0.33038 0.33367 0.33475 0.33968 0.34651 0.35356 0.35725 0.35867 0.36444 0.36944 0.37100 0.37978 0.38676 0.39055 0.39325 0.39899 0.40487 0.40823 0.41218 0.41650 0.42182 0.42563 0.43385 0.43477 0.44308 0.45708 0.46537 0.48037 0.48725 0.49005 0.50123 0.50743 0.51054 0.52236 0.54773 0.55852 0.56448 0.56822 0.57427 0.59993 0.60203 0.60876 0.61203 0.61524 0.62868 0.63679 0.65477 0.65796 0.66611 0.66870 0.67692 0.68738 0.70023 0.70943 0.71665 0.72128 0.75087 0.77318 0.79699 0.79811 0.80676 0.82307 0.82617 0.83663 0.86028 0.87791 0.88502 0.89746 0.90126 0.91658 0.93181 0.93903 0.94178 0.95016 0.96605 0.98207 0.99305 0.99446 0.99821 1.02305 1.02723 1.03133 1.05458 1.05895 1.06607 1.08151 1.09071 1.09507 1.11424 1.12876 1.13995 1.14910 1.16160 1.17301 1.18681 1.20630 1.22674 1.23732 1.25369 1.27111 1.30588 1.32527 1.34866 1.39158 1.40349 1.44101 1.46750 1.49198 1.51047 1.58160 1.67151 1.75016 1.78978 1.81992 22.28718 22.34291 22.40783 22.45177 22.49007 22.49922 22.52177 22.54637 22.54888 22.57127 22.59317 22.61259 22.63302 22.64477 22.67231 22.70039 22.76852 31.44391 31.47410 31.51380 31.53819 31.55904 41.49110 41.52151 41.52945 41.54526 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 O O O O N N N 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 -0.226891 -0.252089 -0.307933 -0.445864 -0.174112 -0.078787 -0.045545 -0.062285 -0.609267 -0.160291 -0.173171 -0.102706 -0.003770 -0.151653 -0.411925 0.402637 0.163718 -0.209637 -0.103953 -0.373151 -0.376063 0.165656 -0.225080 -0.218179 -0.362415 -0.231522 0.273445 0.271218 0.300214 0.225024 0.257771 0.236262 0.238794 0.262267 0.371805 0.247098 0.265851 0.233391 0.234568 0.244635 0.232922 0.334637 0.344377 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 O O O O N N N N N C C C C C C C C C C C C C C C C C -0.226891 -0.252089 -0.307933 -0.074060 -0.174112 -0.078787 -0.045545 -0.062285 0.069747 0.113154 0.098047 0.197508 0.221254 0.106118 0.063131 0.402637 0.163718 0.052630 -0.103953 -0.126053 -0.110212 0.165656 0.008311 0.016389 -0.117779 0.001400 0.00000 1.01228302e-01 -2.16613123e-01 4.50495767e-01 2.82915622e+02 1.05357401e+01 2.35423420e+02 1.26441726e+01 -1.09863526e+01 1.44425452e+02 -6.8509 -5.7601 -0.0002 0.0006 0.0007 3.8301 9.8650 17.6663 38.1335 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.5886 17.4520 38.1003 47.8649 61.5437 69.6963 113.4788 129.6923 147.0046 151.2978 161.8687 190.8517 198.6269 220.1964 256.9815 266.9441 278.1138 310.6633 338.9583 351.4260 403.6513 417.9164 453.7990 463.2415 509.1464 518.0729 521.9061 547.6148 550.4479 563.1969 581.2658 593.9304 611.0213 615.6747 631.1721 648.4981 669.1254 687.4489 705.9514 707.7494 718.7318 737.9216 763.4818 766.9734 787.4373 814.7553 833.3645 844.1646 847.9724 856.4143 865.0698 878.5622 909.0683 925.2242 931.3071 936.7408 958.7715 964.4784 978.4567 986.8870 989.7094 998.2195 1002.9756 1019.2937 1022.9579 1029.8026 1035.4646 1049.5513 1083.2646 1119.3770 1133.0104 1174.0659 1179.7846 1183.7196 1186.3268 1203.4854 1214.2689 1218.4813 1233.8633 1251.4043 1254.2219 1266.9666 1289.1459 1298.1042 1301.2132 1313.3524 1314.0449 1318.5370 1321.5499 1336.5546 1346.7401 1356.6152 1380.2372 1380.8705 1383.7695 1388.8002 1426.3128 1435.4583 1459.6497 1472.8686 1479.9217 1543.7128 1578.5518 1592.9709 1613.4469 1632.7538 2965.4029 3008.6757 3034.5331 3073.0362 3083.5145 3087.8595 3104.3879 3125.8626 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