Gaussian 09 GINC-KIMIK2124 CBGUSER 000088577 EM64L-G09RevD.01 16-Jun-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 298.2334999999998 0 1 AuxInfo=1/0/N:10,24,23,21,22,19,20,17,18,15,16,7,8,5,6,14,13,12,11,9,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:45ONNN2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s1s2s4;s3;s1;s4s11;s11;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19s20;s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30782.inp" -scrdir="/scratch/" chk=000088577.chk nprocshared=8 mem=31GB #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 000088577 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 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 10 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 9 11 5 6 9 7 8 10 9 12 7 25 26 8 27 28 29 30 31 32 33 34 35 12 13 14 15 16 17 18 19 36 20 37 21 38 22 39 23 40 23 41 24 42 24 43 44 45 1.3622 1.362 1.467 1.4655 1.3775 1.469 1.4687 1.4625 1.3155 1.3714 1.5296 1.0972 1.0969 1.5315 1.0961 1.0974 1.0984 1.0967 1.0967 1.0984 1.0957 1.0956 1.096 1.3728 1.4344 1.4298 1.3991 1.399 1.3979 1.3979 1.3948 1.0823 1.3949 1.0877 1.3947 1.0877 1.3948 1.0877 1.3948 1.0861 1.395 1.086 1.3947 1.0861 1.3949 1.0861 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 9 5 5 6 7 7 8 9 2 2 2 7 7 25 2 2 2 8 8 27 3 3 3 5 5 29 3 3 3 6 6 31 1 1 2 3 3 3 33 33 34 1 1 12 4 4 11 11 11 15 12 12 17 13 13 19 13 13 20 14 14 21 14 14 22 15 15 23 16 16 23 17 17 24 18 18 24 19 19 20 21 21 22 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 11 6 9 9 8 10 10 12 7 25 26 25 26 26 8 27 28 27 28 28 5 29 30 29 30 30 6 31 32 31 32 32 2 4 4 33 34 35 34 35 35 12 13 13 11 14 14 15 16 16 17 18 18 19 36 36 20 37 37 21 38 38 22 39 39 23 40 40 23 41 41 24 42 42 24 43 43 20 44 44 22 45 45 103.6302 114.8604 120.3298 121.3792 110.1569 110.5572 110.5739 103.1735 110.1935 109.3805 110.9918 110.5262 108.347 107.3611 110.199 111.9942 109.2067 107.899 110.3024 107.1911 110.7403 110.7052 109.9753 109.6334 108.2818 107.4146 111.2215 109.9213 110.5941 108.2297 109.4257 107.3398 115.7721 115.2463 128.9816 110.5209 110.527 112.2757 106.634 108.3403 108.3437 107.9289 115.8511 136.22 110.0211 124.0543 125.9246 120.26 120.3268 119.4132 120.2154 120.2108 119.5738 120.2916 122.5586 117.1155 120.2947 121.3044 118.3994 120.2159 120.7493 119.0348 120.2024 120.7787 119.0187 120.0038 120.0348 119.9596 119.9959 120.0239 119.9802 120.0013 120.0074 119.9913 120.0055 120.0064 119.9881 120.0009 120.0031 119.9959 120.0011 120.0034 119.9955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 9 9 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 7 8 8 8 12 12 9 9 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 1 1 13 13 1 1 12 12 4 4 11 11 11 11 16 16 11 11 15 15 12 12 18 18 12 12 17 17 13 13 36 36 13 13 37 37 14 14 38 38 14 14 39 39 15 15 40 40 16 16 41 41 17 17 42 42 18 18 43 43 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 9 9 11 11 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 9 9 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 2 4 12 13 7 25 26 7 25 26 8 27 28 8 27 28 1 4 1 4 5 29 30 5 29 30 6 31 32 6 31 32 33 34 35 33 34 35 1 2 11 14 3 29 30 3 29 30 3 29 30 3 31 32 3 31 32 3 31 32 4 14 4 14 15 16 15 16 17 18 17 18 19 36 19 36 20 37 20 37 21 38 21 38 22 39 22 39 23 40 23 40 23 41 23 41 24 42 24 42 24 43 24 43 20 44 20 44 19 44 19 44 22 45 22 45 21 45 21 45 -179.9827 -0.0072 -0.0058 -179.9978 52.2901 -69.4067 172.3135 -148.3265 89.9767 -28.3031 -51.6024 -171.7207 69.7078 149.2516 29.1333 -89.4382 179.9864 0.015 -21.9896 158.039 59.4917 -62.3261 179.1311 -177.9971 60.1851 -58.3578 -59.0431 -178.8891 62.7627 178.4556 58.6095 -59.7386 177.8012 59.9925 -61.1074 -59.9316 -177.7404 61.1597 0.0168 179.9883 -0.0197 179.9877 -55.1243 67.3203 -175.7752 65.8898 -171.6655 -54.761 -176.7328 -54.2882 62.6164 54.0134 174.8587 -68.4696 176.573 -62.5817 54.09 -66.6414 54.2039 170.8756 0.0164 -179.9912 -179.9941 -0.0017 -150.0124 30.019 29.9987 -149.9699 -90.0112 89.9934 89.9975 -89.998 -179.9595 2.2315 0.0094 -177.7996 179.9534 0.4099 -0.0155 -179.559 -179.9852 0.0062 0.0102 -179.9983 179.9937 -0.1406 -0.0018 179.8639 -0.0011 -179.5214 177.9243 -1.596 0.0132 -179.9127 179.5699 -0.356 -0.0116 179.9869 179.9968 -0.0047 -0.0053 179.9844 -179.8734 0.1163 -0.0012 -179.9094 179.5195 -0.3887 -0.0048 179.9034 179.9211 -0.1707 0.0044 -179.9997 -179.994 0.0018 0.004 -179.9918 -179.9857 0.0184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 261 270 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= 17391 NPrTT= 88977 LenC2= 14548 LenP2D= 45229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 8.94D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00370 0.00673 0.00701 0.00864 0.00986 0.01151 0.01592 0.01632 0.02040 0.02051 0.02119 0.02127 0.02136 0.02138 0.02147 0.02151 0.02154 0.02156 0.02157 0.02157 0.02159 0.02160 0.02161 0.02168 0.02188 0.02300 0.02332 0.02405 0.02580 0.02699 0.02911 0.03620 0.04250 0.04663 0.04818 0.05474 0.05692 0.06123 0.06187 0.07081 0.07545 0.07888 0.08877 0.08956 0.09018 0.09038 0.09061 0.09937 0.12622 0.14916 0.15809 0.15933 0.15997 0.15998 0.15999 0.16000 0.16003 0.16006 0.16012 0.16016 0.16037 0.16084 0.16277 0.16355 0.17978 0.21484 0.21974 0.22004 0.22014 0.22044 0.23504 0.23599 0.24181 0.24670 0.24826 0.25148 0.25426 0.26415 0.28223 0.29369 0.29489 0.32915 0.33825 0.33863 0.33922 0.33993 0.34036 0.34045 0.34055 0.34079 0.34121 0.34162 0.34173 0.34412 0.34789 0.35091 0.35189 0.35239 0.35260 0.35266 0.35272 0.35273 0.35284 0.35457 0.35617 0.36192 0.36480 0.37623 0.39771 0.41596 0.42096 0.42166 0.42375 0.42849 0.43559 0.46014 0.46222 0.46346 0.46386 0.46484 0.46551 0.46875 0.48311 0.49351 0.50385 0.53125 0.54346 0.60054 RFO step: Lambda=-3.97693348D-08. 1 2 3 0.00137154 0.00000116 0.00000000 0.00000396 0.00000393 0.00000393 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 A83 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 2.66509 2.73788 2.79033 2.78680 2.58011 2.80300 2.80149 2.78909 2.52403 2.69237 2.90975 2.09652 2.08169 2.91149 2.08094 2.09726 2.11733 2.08943 2.08974 2.11778 2.08749 2.08739 2.11519 2.64289 2.76067 2.78867 2.69465 2.69555 2.68788 2.68776 2.66303 2.06805 2.66377 2.06836 2.66551 2.06905 2.66543 2.06809 2.67523 2.07100 2.67355 2.07106 2.67453 2.07107 2.67368 2.07106 2.07023 2.07076 1.82240 2.02551 2.09722 2.14898 1.93361 1.96330 1.96188 1.83757 1.91506 1.91061 1.89104 1.90513 1.94345 1.89827 1.91470 1.90608 1.91286 1.92890 1.90279 1.89838 1.92563 1.94771 1.89789 1.90435 1.90314 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0.00002 0.00018 0.00021 0.00023 0.00014 0.00015 0.00014 -0.00005 -0.00005 -0.00006 -0.00019 0.00022 0.00018 -0.00002 -0.00002 -0.00001 0.00000 0.00003 0.00004 0.00005 -0.00002 -0.00001 0.00000 0.00005 0.00000 0.00003 0.00004 0.00000 0.00003 0.00000 -0.00005 -0.00002 -0.00010 0.00013 0.00021 0.00044 -0.00016 -0.00021 -0.00048 -0.00054 0.00018 0.00005 -0.00006 -0.00019 0.00003 -0.00004 0.00008 0.00001 0.00004 0.00005 -0.00001 0.00000 -0.00004 -0.00001 0.00009 0.00012 -0.00001 0.00000 -0.00013 -0.00012 -0.00011 -0.00001 -0.00004 0.00006 -0.00004 0.00002 -0.00005 0.00001 -0.00004 0.00001 -0.00006 -0.00002 0.00012 0.00001 0.00011 0.00000 0.00006 0.00006 -0.00004 -0.00004 0.00002 0.00002 -0.00005 -0.00005 0.00003 0.00003 -0.00002 -0.00002 -0.00007 -0.00007 0.00005 0.00005 -0.00010 0.00035 0.00007 0.00008 0.00004 0.00012 0.00011 0.00005 0.00005 -0.00006 -0.00005 -0.00005 0.00000 -0.00002 -0.00001 -0.00004 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00003 -0.00010 0.00000 0.00007 0.00003 -0.00008 -0.00001 -0.00006 -0.00004 -0.00001 0.00002 0.00001 -0.00003 0.00002 0.00005 -0.00001 0.00002 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 -0.00005 -0.00001 0.00000 0.00000 -0.00008 0.00007 0.00004 0.00006 -0.00008 -0.00011 -0.00009 0.00000 -0.00003 -0.00006 -0.00006 0.00013 -0.00011 0.00013 -0.00006 -0.00002 -0.00001 0.00000 0.00008 0.00000 0.00002 -0.00005 -0.00007 -0.00001 0.00007 0.00004 0.00001 -0.00007 -0.00006 0.00004 0.00005 0.00003 0.00008 0.00006 -0.00014 -0.00003 -0.00003 0.00000 0.00002 0.00002 0.00003 -0.00004 -0.00005 0.00002 0.00007 0.00000 -0.00008 -0.00005 0.00003 0.00003 0.00005 -0.00008 0.00003 -0.00002 -0.00008 0.00009 0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00005 0.00001 0.00007 -0.00008 -0.00003 0.00008 -0.00005 -0.00004 0.00002 0.00002 0.00001 0.00005 -0.00006 -0.00003 -0.00001 0.00005 0.00005 -0.00006 0.00001 0.00001 -0.00006 0.00005 -0.00019 0.00009 0.00002 -0.00079 -0.00004 -0.00013 -0.00022 0.00118 0.00108 0.00099 0.00003 0.00007 0.00009 -0.00122 -0.00118 -0.00116 0.00106 0.00073 0.00237 0.00203 0.00008 0.00011 0.00014 -0.00019 -0.00015 -0.00013 -0.00010 -0.00012 -0.00007 0.00018 0.00017 0.00021 0.00029 0.00031 0.00030 0.00002 0.00003 0.00003 -0.00016 0.00016 0.00017 -0.00008 -0.00001 -0.00006 0.00002 -0.00003 -0.00008 0.00000 0.00015 0.00010 0.00019 0.00004 -0.00001 0.00008 -0.00002 -0.00008 0.00001 0.00004 -0.00002 0.00007 -0.00011 0.00017 0.00100 0.00129 -0.00019 0.00009 -0.00137 -0.00110 0.00051 0.00061 0.00021 0.00031 0.00023 0.00026 -0.00004 -0.00001 -0.00019 -0.00014 0.00008 0.00012 0.00018 0.00024 0.00009 0.00014 -0.00017 -0.00019 -0.00008 -0.00009 0.00000 0.00003 -0.00003 -0.00001 -0.00008 0.00000 -0.00013 -0.00005 -0.00003 -0.00012 -0.00009 -0.00018 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00004 0.00004 -0.00004 -0.00005 -0.00003 0.00002 0.00005 0.00010 0.00004 -0.00001 0.00006 0.00001 2.66499 2.73822 2.79040 2.78688 2.58015 2.80312 2.80160 2.78914 2.52408 2.69231 2.90970 2.09648 2.08169 2.91147 2.08093 2.09722 2.11730 2.08942 2.08973 2.11775 2.08748 2.08739 2.11516 2.64279 2.76067 2.78874 2.69468 2.69548 2.68786 2.68769 2.66299 2.06805 2.66379 2.06837 2.66549 2.06907 2.66547 2.06808 2.67525 2.07100 2.67351 2.07105 2.67455 2.07107 2.67364 2.07105 2.07023 2.07077 1.82232 2.02558 2.09726 2.14904 1.93352 1.96319 1.96179 1.83757 1.91502 1.91054 1.89098 1.90525 1.94335 1.89840 1.91464 1.90606 1.91286 1.92891 1.90287 1.89839 1.92565 1.94766 1.89781 1.90435 1.90321 1.88424 1.92676 1.89847 1.94902 1.90265 1.90208 1.88387 2.05541 1.98468 2.24309 1.91394 1.91287 1.97885 1.88454 1.88562 1.88550 1.85662 2.00421 2.41979 1.92296 2.07056 2.28834 2.12248 2.09459 2.06553 2.13502 2.07626 2.07070 2.10458 2.09009 2.08829 2.10759 2.07831 2.09729 2.10412 2.09110 2.08765 2.10609 2.06661 2.11044 2.10519 2.08374 2.09416 2.10205 2.08677 2.09436 2.10133 2.08699 2.09479 2.09958 2.08935 2.09425 2.08123 2.10047 2.10145 2.08419 2.09868 2.10025 -3.12108 0.01629 -0.02996 3.04926 0.90927 -1.18117 3.03425 -2.38832 1.80444 -0.26333 -0.90812 -3.02460 1.18058 2.39457 0.27809 -1.79992 -3.06028 0.08626 -0.08614 3.06040 1.04771 -1.07246 3.13424 -3.02339 1.13963 -0.93687 -1.04738 -3.13429 1.07161 3.02295 0.93604 -1.14125 3.07275 1.00688 -1.10132 -1.01358 -3.07945 1.09554 0.00413 3.14094 -0.02429 3.06810 -0.94570 1.19998 -3.02896 1.14796 -2.98955 -0.93529 -3.03904 -0.89336 1.16089 0.94507 3.02945 -1.20154 3.04774 -1.15106 0.90113 -1.14973 0.93466 2.98685 0.03419 -3.05008 -3.02169 0.17723 -2.65613 0.44803 0.39484 -2.78419 -2.60332 0.48491 0.47697 -2.71799 3.12657 0.00782 0.02181 -3.09694 -3.12172 0.02134 -0.01635 3.12671 3.11361 -0.00068 0.02522 -3.08907 -3.11856 0.01272 -0.02835 3.10294 -0.01101 -3.13739 3.10776 -0.01862 -0.00001 -3.13840 3.14010 0.00171 -0.00525 -3.13399 3.10910 -0.01964 0.01147 -3.13520 -3.11955 0.01696 -0.00572 -3.13849 3.12057 -0.01220 0.01120 -3.13922 -3.13361 -0.00084 -0.01207 3.14116 3.11662 -0.01333 0.00897 3.13891 -3.12753 0.00242 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000009 0.006620 0.001372 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.066995e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 10 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 9 11 5 6 9 7 8 10 9 12 7 25 26 8 27 28 29 30 31 32 33 34 35 12 13 14 15 16 17 18 19 36 20 37 21 38 22 39 23 40 23 41 24 42 24 43 44 45 1.4103 1.4488 1.4766 1.4747 1.3653 1.4833 1.4825 1.4759 1.3357 1.4247 1.5398 1.1094 1.1016 1.5407 1.1012 1.1098 1.1204 1.1057 1.1058 1.1207 1.1047 1.1046 1.1193 1.3986 1.4609 1.4757 1.4259 1.4264 1.4224 1.4223 1.4092 1.0944 1.4096 1.0945 1.4105 1.0949 1.4105 1.0944 1.4157 1.0959 1.4148 1.096 1.4153 1.096 1.4149 1.096 1.0955 1.0958 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 9 5 5 6 7 7 8 9 2 2 2 7 7 25 2 2 2 8 8 27 3 3 3 5 5 29 3 3 3 6 6 31 1 1 2 3 3 3 33 33 34 1 1 12 4 4 11 11 11 15 12 12 17 13 13 19 13 13 20 14 14 21 14 14 22 15 15 23 16 16 23 17 17 24 18 18 24 19 19 20 21 21 22 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 11 6 9 9 8 10 10 12 7 25 26 25 26 26 8 27 28 27 28 28 5 29 30 29 30 30 6 31 32 31 32 32 2 4 4 33 34 35 34 35 35 12 13 13 11 14 14 15 16 16 17 18 18 19 36 36 20 37 37 21 38 38 22 39 39 23 40 40 23 41 41 24 42 42 24 43 43 20 44 44 22 45 45 104.4156 116.053 120.162 123.1273 110.7875 112.4889 112.4072 105.285 109.7246 109.4696 108.3486 109.1557 111.3516 108.7628 109.704 109.2105 109.599 110.518 109.0217 108.7692 110.3305 111.5953 108.7409 109.1115 109.0418 107.9569 110.3947 108.7785 111.6741 109.0115 108.9786 107.936 117.7617 113.7104 128.5273 109.6623 109.6016 113.38 107.9752 108.0369 108.0296 106.379 114.8356 138.6422 110.1736 118.6345 131.1168 121.6123 120.0093 118.3443 122.3247 118.9655 118.6408 120.5842 119.758 119.645 120.7557 119.0782 120.1661 120.5588 119.8124 119.6104 120.6693 118.4036 120.9244 120.6201 119.385 119.9892 120.4409 119.5619 119.997 120.3964 119.5729 120.0265 120.2987 119.7119 119.9887 119.2427 120.3517 120.4037 119.4149 120.2489 120.3329 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 9 9 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 7 8 8 8 12 12 9 9 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 1 1 13 13 1 1 12 12 4 4 11 11 11 11 16 16 11 11 15 15 12 12 18 18 12 12 17 17 13 13 36 36 13 13 37 37 14 14 38 38 14 14 39 39 15 15 40 40 16 16 41 41 17 17 42 42 18 18 43 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 9 9 11 11 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 9 9 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 2 4 12 13 7 25 26 7 25 26 8 27 28 8 27 28 1 4 1 4 5 29 30 5 29 30 6 31 32 6 31 32 33 34 35 33 34 35 1 2 11 14 3 29 30 3 29 30 3 29 30 3 31 32 3 31 32 3 31 32 4 14 4 14 15 16 15 16 17 18 17 18 19 36 19 36 20 37 20 37 21 38 21 38 22 39 22 39 23 40 23 40 23 41 23 41 24 42 24 42 24 43 24 43 20 44 20 44 19 44 19 44 22 45 22 45 21 45 21 -178.8133 0.928 -1.7179 174.7552 52.0993 -67.6683 173.8628 -136.9078 103.3246 -15.1442 -52.0329 -173.301 67.6371 137.2687 16.0006 -103.0612 -175.4023 4.9005 -5.0708 175.2321 60.0248 -61.4537 179.5706 -173.2168 65.3047 -53.671 -60.0044 -179.575 61.4031 173.1921 53.6214 -65.4004 176.0392 57.6722 -63.1179 -58.0746 -176.4416 62.7682 0.246 179.9533 -1.4015 175.7937 -54.1843 68.7571 -173.5477 65.7749 -171.2838 -53.5886 -174.1329 -51.1916 66.5036 54.1458 173.5755 -68.8475 174.6236 -65.9466 51.6304 -65.8769 53.5528 171.1298 1.9656 -174.7663 -173.1877 10.0805 -152.1745 25.665 22.7009 -159.4596 -149.1884 27.7484 27.3162 -155.747 179.1258 0.433 1.2515 -177.4412 -178.8509 1.2306 -0.9415 179.1401 178.3865 -0.0525 1.4402 -176.9989 -178.6704 0.7398 -1.6197 177.7905 -0.6306 -179.7607 178.0636 -1.0665 0.0041 -179.817 179.9217 0.1006 -0.2986 -179.5576 178.1436 -1.1154 0.6566 -179.6334 -178.7387 0.9713 -0.3278 -179.8226 178.797 -0.6978 0.6393 -179.8661 -179.5403 -0.0458 -0.6898 179.9743 178.5659 -0.77 0.5117 179.847 -179.1975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.2334999999998 AuxInfo=1/0/N:10,24,23,21,22,19,20,17,18,15,16,7,8,5,6,14,13,12,11,9,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:45ONNN2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s1s2s4;s3;s1;s4s11;s11;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19s20;s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320520 0.000000 4.975772 2.855486 0.000000 2.261596 2.430670 5.160352 0.000000 3.682642 1.467000 2.467544 2.955935 0.000000 2.773551 1.465540 2.476093 3.714122 2.471358 0.000000 4.717967 2.457792 1.468969 4.333810 1.529553 2.883001 0.000000 4.072886 2.458291 1.468733 4.873769 2.877273 1.531487 2.408730 0.000000 1.362188 1.377513 4.230866 1.315539 2.467906 2.479460 3.690387 3.702307 0.000000 6.263328 4.227060 1.462454 6.499624 3.769304 3.775872 2.409431 2.409481 5.581013 0.000000 1.361992 3.432585 6.224446 2.248221 4.605105 4.097277 5.789166 5.411129 2.141260 7.529838 0.000000 2.211489 3.465951 6.306097 1.371436 4.264211 4.516445 5.594410 5.790071 2.105665 7.642360 1.372781 0.000000 2.369831 4.668560 7.333749 3.672240 5.949004 5.052244 7.047420 6.336097 3.487875 8.586665 1.434366 2.604857 0.000000 3.597588 4.814039 7.614254 2.474141 5.418461 5.925671 6.780289 7.188096 3.491313 8.942038 2.496437 1.429825 3.251514 0.000000 3.605477 5.824118 8.535071 4.458394 7.011121 6.351610 8.116325 7.577519 4.563150 9.757422 2.457128 3.189803 1.399104 3.274376 0.000000 2.806383 5.046508 7.447752 4.618250 6.444066 5.025125 7.436218 6.286087 4.112034 8.658292 2.457892 3.762376 1.399036 4.541824 2.416064 0.000000 4.456908 5.623826 8.388401 3.341933 6.149803 6.647008 7.614177 8.015298 4.354879 9.780979 3.366215 2.451621 3.923709 1.397940 3.925554 5.031156 0.000000 4.456943 5.623738 8.332324 3.341744 6.149585 6.815025 7.370866 7.928820 4.354900 9.559424 3.366157 2.451567 3.923687 1.397943 3.534196 5.313422 2.416089 0.000000 4.751257 7.041056 9.664230 5.830084 8.298637 7.400098 9.354309 8.597086 5.840429 10.848840 3.735383 4.566545 2.423162 4.566376 1.394826 2.789764 5.026868 4.727777 0.000000 4.177503 6.412839 8.718983 5.953281 7.825525 6.298538 8.770826 7.483822 5.495268 9.872093 3.735953 4.983417 2.423192 5.546048 2.789825 1.394886 5.930584 6.172047 2.416050 0.000000 5.798269 6.958337 9.697014 4.605178 7.390924 8.027410 8.842766 9.372638 5.694951 11.072353 4.633968 3.729162 4.999002 2.421154 4.673685 6.125866 1.394735 2.789819 5.582751 6.844681 0.000000 5.798351 6.958275 9.648556 4.605009 7.390716 8.167104 8.634146 9.298832 5.694979 10.877158 4.633982 3.729120 4.999083 2.421083 4.350295 6.359827 2.789589 1.394839 5.315187 7.055047 2.415895 0.000000 4.980053 7.292413 9.746038 6.463143 8.655038 7.377453 9.645228 8.556024 6.228875 10.900657 4.232394 5.308779 2.798028 5.556079 2.415954 2.416043 5.928740 5.929004 1.394824 1.394978 6.608297 6.608677 0.000000 6.363847 7.537481 10.266298 5.121174 7.938954 8.700508 9.299516 9.947775 6.258311 11.572371 5.152187 4.225473 5.457838 2.795649 4.858116 6.715205 2.415756 2.416050 5.714766 7.358737 1.394722 1.394897 6.923327 0.000000 4.162831 2.103406 2.777881 3.343113 1.097239 2.803620 2.172648 3.341205 2.977976 4.107808 5.028268 4.631549 6.364183 5.712253 7.478315 6.782309 6.212154 6.602224 8.754602 8.168150 7.443053 7.771527 9.057632 8.142581 0.000000 3.947461 2.123220 3.400459 2.628939 1.096862 3.412737 2.144488 3.844875 2.617085 4.548394 4.607388 3.984234 6.015282 4.947295 6.910955 6.727861 5.730846 5.522091 8.259649 8.107151 6.865646 6.692343 8.786617 7.287624 1.767847 0.000000 2.376993 2.133651 3.401995 3.964794 3.419944 1.096102 3.847334 2.139798 2.655787 4.544805 3.719389 4.456270 4.414501 5.880121 5.737184 4.191768 6.634687 6.747932 6.658505 5.384464 8.017300 8.111320 6.509630 8.669750 3.815648 4.236230 0.000000 3.301522 2.100035 2.790873 4.080424 2.803302 1.097363 3.353450 2.171614 2.983965 4.119709 4.518599 4.879787 5.449032 6.231516 6.800526 5.311242 6.741335 7.274444 7.822212 6.568877 8.123975 8.571515 7.722673 8.944914 2.692991 3.807684 1.765405 0.000000 4.760481 2.766139 2.122549 4.454914 2.162160 3.292262 1.098374 2.688227 3.830659 2.674423 5.785827 5.626956 6.992174 6.788218 7.958140 7.454111 7.780301 7.192619 9.178471 8.745170 8.972206 8.467681 9.529858 9.278204 3.073014 2.435512 4.057593 4.022172 0.000000 5.677595 3.391782 2.112201 4.979812 2.143541 3.875444 1.096725 3.365524 4.541736 2.648164 6.666777 6.310293 7.981873 7.384695 9.014742 8.429559 8.145803 7.944348 10.291767 9.783361 9.306540 9.130706 10.637001 9.752923 2.450612 2.468664 4.889614 4.169958 1.769258 0.000000 4.725261 3.390807 2.111264 5.784016 3.865916 2.144502 3.365051 1.096651 4.557090 2.649406 6.086208 6.609581 6.861785 8.027983 8.154620 6.595703 8.789562 8.831229 9.065859 7.693951 10.169137 10.205219 8.862325 10.810026 4.150512 4.883896 2.462261 2.444696 3.693288 4.202399 0.000000 4.103865 2.773551 2.120988 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8.974017 9.799191 8.924461 10.273753 9.013356 10.860456 10.078367 11.429424 10.312933 10.999421 11.455373 4.765604 4.935333 4.920984 4.762710 2.672944 3.076656 3.069925 2.669480 1.799665 1.799541 0.000000 4.094364 6.128065 8.780545 4.402334 7.158585 6.868355 8.174144 7.928814 4.816511 9.997594 2.750649 3.058493 2.186333 2.954834 1.094367 3.444538 2.723048 4.008912 2.170055 3.918606 3.638449 4.676962 3.441262 4.526753 7.801464 6.804749 6.300009 7.515342 7.834922 9.046201 8.660325 7.564941 10.565599 10.698703 9.898602 0.000000 2.501585 4.590623 6.849131 4.621757 6.019788 4.393211 6.964517 5.656710 3.865936 8.100957 2.706754 4.051767 2.179504 5.191944 3.440334 1.094530 5.355543 6.485930 3.915151 2.176139 6.718582 7.649378 3.443107 7.756882 6.334197 6.356859 3.483172 4.668329 7.050179 7.979966 5.930385 5.693141 8.260281 8.960587 8.306760 4.349217 0.000000 4.310882 6.091411 8.938400 4.090158 6.921025 6.978209 8.256172 8.303997 4.757633 10.323278 2.957553 2.771744 2.950575 2.184127 2.755478 4.032531 1.094895 3.441412 3.716667 4.743245 2.171300 3.918387 4.618232 3.440278 7.250303 6.499539 6.620595 7.311447 8.212097 8.983299 9.058626 8.260964 10.903622 10.875306 10.473390 2.506977 4.636861 0.000000 4.626008 4.769621 7.009897 2.563346 4.770439 6.190719 5.780345 6.971575 3.847819 8.153340 4.021596 2.677791 5.177111 2.168280 5.350871 6.475459 3.431516 1.094384 6.716986 7.641583 3.915685 2.184876 7.755744 3.447485 5.384273 3.825397 6.396239 6.772966 5.490024 6.184066 8.029354 6.784312 9.057251 8.418386 8.135320 4.633933 6.704397 4.337318 0.000000 5.837262 8.115022 10.662183 6.724738 9.318787 8.548430 10.271600 9.597341 6.885323 11.831571 4.686226 5.390029 3.450433 5.346064 2.168533 3.916472 4.729883 6.427601 1.095928 3.437267 5.349107 6.892954 2.180860 6.417576 9.926372 9.109499 7.755228 9.146353 9.929751 11.225250 10.141871 9.195069 12.255454 12.646360 11.700827 2.488325 5.010972 4.145349 7.110976 0.000000 4.862268 7.033724 9.140367 6.880407 8.483430 6.728211 9.341895 7.826316 6.265757 10.279222 4.670041 6.020239 3.453916 6.853421 3.920610 2.170825 6.620515 8.214795 3.437553 1.095958 7.793701 9.184756 2.180166 9.005459 8.830917 8.788584 5.711450 7.006202 9.324336 10.390417 7.938379 7.725710 10.333693 11.215973 10.386212 5.014483 2.500334 5.708617 8.613607 4.347031 0.000000 6.652426 8.153727 10.944865 5.864694 8.717741 9.222166 10.052580 10.483328 6.841983 12.300511 5.290415 4.707557 5.312510 3.449204 4.692307 6.430232 2.171779 3.917439 5.353437 6.927393 1.095965 3.438845 6.456760 2.180959 9.026674 8.068477 8.978080 9.556124 9.948645 10.629548 11.324861 10.402182 12.990130 12.736620 12.411314 4.060790 7.110882 2.492479 5.011357 5.298169 7.899070 0.000000 6.880087 7.238434 9.453337 4.939525 7.147819 8.661478 8.158274 9.481908 6.262060 10.562341 5.968737 4.669012 6.822929 3.451017 6.575806 8.205059 3.919888 2.173230 7.756952 9.176661 3.438727 1.095957 8.988398 2.180142 7.626263 6.137498 8.834316 9.171004 7.868009 8.412277 10.539517 9.291212 11.502148 10.730921 10.529300 5.639828 8.622989 5.014227 2.516179 7.849913 10.216829 4.347519 0.000000 6.144971 8.495951 10.834112 7.715195 9.881384 8.513369 10.780294 9.575995 7.466911 11.973216 5.411985 6.538395 3.951367 6.924037 3.446356 3.444827 6.384765 8.204428 2.184406 2.184159 7.248603 8.890476 1.095517 8.468514 10.370900 9.944505 7.543758 8.962573 10.575651 11.815529 9.861967 9.282061 12.177134 12.890663 11.931513 4.344356 4.349272 5.521148 8.790012 2.517056 2.517142 7.152374 9.911252 0.000000 7.673473 8.627976 11.177688 6.199682 8.827198 9.928747 10.030381 10.989797 7.440419 12.419799 6.451018 5.420507 6.878493 3.945611 6.320247 8.190948 3.444923 3.444249 7.205758 8.890420 2.183208 2.183703 8.458834 1.095801 9.199613 7.943073 9.902823 10.346376 9.825124 10.411115 11.966963 10.845072 13.264426 12.693562 12.452105 5.414749 8.789469 4.344011 4.356239 7.094009 9.925869 2.515774 2.516052 9.227543 0.000000 0.3155492 0.1375669 0.0988817 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= 266 266 266 267 267 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 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 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= 17391 NPrTT= 88977 LenC2= 14461 LenP2D= 44758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 9.71D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 267 267 267 267 267 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1012.44665789315 -1012.53348367999 -0.086825786844 -1012.74798529040 -0.214501610411 -1012.76177653687 -0.013791246472 -1012.79981803942 -0.038041502551 -1012.80311060173 -0.003292562309 -1012.80343770725 -0.000327105514 -1012.80347720523 -0.000039497980 -1012.80348185423 -0.000004649004 -1012.80355311891 -0.000071264682 -1012.80355341899 -0.000000300080 -1012.80355361663 -0.000000197640 -1012.80355402299 -0.000000406354 -1012.80355403687 -0.000000013888 -1012.80355403780 -0.000000000925 -1012.80355403793 -0.000000000130 -1012.80355403799 -0.000000000060 -1012.80355404 17 1.009415210775e+03 -6.241116693654e+03 2.276787425936e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738268. IVT= 261160 IEndB= 261160 NGot= 4160749568 MDV= 3364343753 LenX= 3364343753 LenY= 3364263788 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.03082043e-01 3.83106589e-01 -2.21196313e-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 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 1 1 1 1 -0.029918898 0.026376338 0.003421222 0.007536314 -0.003182471 -0.006957841 -0.005620825 -0.000761128 0.005563788 -0.018273177 -0.027347887 0.002087358 0.001401130 -0.003392398 -0.004469716 -0.002765311 0.004840758 -0.003880825 0.003080692 -0.002418086 0.010689011 0.003091617 -0.000315453 0.010174528 -0.061257286 -0.007547885 0.004445489 -0.006988737 -0.000898065 0.008741173 0.040237594 0.007056604 -0.002416669 0.012372764 0.016464851 -0.005954920 0.000994384 -0.009808135 0.000591139 0.011884831 -0.011746946 0.000993037 0.014720331 -0.000663780 -0.008547024 -0.007467933 0.012855883 0.007025622 0.000286187 -0.000323987 0.010661428 0.000388129 -0.002347494 -0.010502991 0.006320412 -0.001963396 -0.002707064 -0.004046120 0.006517320 0.003391092 0.005168995 -0.002486696 0.008974019 0.004038978 -0.003207976 -0.009618880 0.010511175 0.012189324 -0.000355590 0.011398288 -0.007142420 0.000084396 -0.003925047 -0.002591193 0.007662630 0.006945348 0.000248549 -0.000898730 0.006322214 -0.000236863 -0.002413255 -0.004326884 -0.000314315 0.008854397 0.004216603 0.000880836 -0.013628332 -0.004664740 -0.003719914 0.001766292 -0.004572084 0.003388838 0.002982523 0.004372754 0.003352046 -0.013300856 -0.001826757 0.005564310 0.002275155 -0.002027335 -0.005891392 0.000460239 -0.000379893 0.002412731 -0.014651221 -0.002424850 -0.008816138 -0.000725938 -0.005272634 -0.002879632 0.001276790 -0.004296239 0.002767032 0.003140883 -0.004758585 0.002329023 -0.003354047 0.005528955 -0.001178920 -0.003182371 -0.001816136 0.005708350 0.002862741 0.003028466 -0.001491722 0.005757053 0.002607865 -0.001975753 -0.005915287 0.004390246 0.005363973 -0.000312212 0.005785200 -0.003666721 -0.000088235 0.061257286 0.009727321 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1012.83376667814 -1012.83387726839 -0.000110590247 -1012.83387701421 0.000000254178 -1012.83394217227 -0.000065158055 -1012.83394144228 0.000000729985 -1012.83394283728 -0.000001395000 -1012.83394318320 -0.000000345914 -1012.83394323113 -0.000000047937 -1012.83394323177 -0.000000000635 -1012.83394323190 -0.000000000134 -1012.83394323190 0.000000000009 -1012.83394323 11 1.007745811110e+03 -6.173974763437e+03 2.244269067330e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738268. IVT= 261160 IEndB= 261160 NGot= 4160749568 MDV= 3364343753 LenX= 3364343753 LenY= 3364263788 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 -18.822935 -14.038081 -13.999579 -13.984885 -10.013779 -9.954456 -9.940746 -9.935766 -9.935760 -9.930518 -9.928834 -9.922799 -9.918295 -9.914208 -9.903823 -9.903657 -9.902559 -9.902369 -9.901885 -9.900991 -9.900681 -9.899805 -9.899441 -9.895740 -1.024561 -0.891030 -0.846290 -0.833661 -0.777716 -0.769343 -0.719723 -0.709233 -0.683964 -0.679235 -0.671710 -0.667319 -0.638833 -0.603259 -0.600067 -0.573361 -0.554726 -0.545919 -0.537690 -0.527108 -0.512186 -0.494502 -0.481985 -0.465119 -0.451968 -0.429807 -0.427039 -0.424999 -0.423243 -0.416120 -0.410746 -0.403951 -0.395830 -0.392781 -0.384229 -0.381630 -0.370948 -0.369215 -0.368478 -0.364746 -0.345774 -0.343729 -0.338293 -0.326428 -0.323888 -0.321811 -0.316666 -0.312434 -0.308039 -0.301114 -0.296226 -0.292605 -0.276632 -0.268911 -0.231684 -0.225105 -0.223700 -0.218093 -0.208710 -0.174645 -0.160252 -0.068792 -0.036063 -0.028516 -0.023861 0.002763 0.043261 0.054974 0.069748 0.077649 0.086525 0.095154 0.101658 0.105695 0.109859 0.113805 0.120867 0.125287 0.128439 0.128962 0.133815 0.138978 0.142675 0.144573 0.146829 0.150888 0.152036 0.158173 0.162938 0.165225 0.168608 0.169613 0.175523 0.180577 0.186271 0.190531 0.193939 0.202561 0.208481 0.212704 0.214638 0.220486 0.221935 0.225911 0.228951 0.234204 0.237525 0.255172 0.264264 0.271437 0.273938 0.274211 0.280053 0.283741 0.294864 0.295770 0.304092 0.305913 0.318898 0.319744 0.329827 0.331402 0.334228 0.335861 0.339522 0.345121 0.345752 0.348957 0.361410 0.364018 0.365756 0.370736 0.373462 0.380106 0.382267 0.385200 0.391940 0.392503 0.398124 0.405958 0.408304 0.417503 0.419914 0.425158 0.428819 0.431343 0.437045 0.443119 0.452412 0.454576 0.459163 0.464408 0.471580 0.487340 0.499001 0.506086 0.510215 0.516316 0.522012 0.533633 0.539728 0.543891 0.570150 0.574789 0.588166 0.592573 0.615172 0.619014 0.631203 0.635138 0.648628 0.650856 0.653548 0.670402 0.696284 0.699228 0.712611 0.726125 0.736070 0.747134 0.764526 0.791507 0.805036 0.816732 0.831418 0.840327 0.843243 0.870749 0.888488 0.907895 0.910861 0.920849 0.922105 0.930061 0.944440 0.949417 0.955325 0.965670 0.982623 0.991052 1.002913 1.016690 1.022610 1.025776 1.042284 1.058054 1.071776 1.079696 1.094805 1.112793 1.127216 1.138245 1.141097 1.145516 1.171622 1.179165 1.188848 1.199281 1.201813 1.213321 1.235750 1.248320 1.262382 1.300614 1.334913 1.343700 1.356399 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H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13240 0.85924 0.95339 0.90955 1.01587 1.15046 1.24907 0.24027 0.33489 0.46685 1.15906 0.83122 0.81133 0.68473 0.94061 0.96319 1.20721 0.06557 0.06682 0.40445 1.15941 0.83092 0.83347 0.73339 0.91278 0.90057 1.19536 0.06722 0.04463 0.39216 1.15974 0.83030 0.87881 0.77506 0.89228 1.09373 0.94339 -0.01102 0.28324 0.32193 1.17429 0.81417 0.73244 0.64246 0.89025 0.81499 0.93836 0.07953 0.11017 0.17789 1.17429 0.81419 0.73193 0.64075 0.88452 0.83388 0.92609 0.06927 0.12151 0.17225 1.17434 0.81420 0.73228 0.62625 0.87282 0.85549 0.90290 0.09366 0.11750 0.17916 1.17434 0.81420 0.73233 0.62610 0.87491 0.83948 0.91663 0.09404 0.10460 0.19054 1.17438 0.81419 0.78918 0.20511 0.87390 0.79574 0.85853 -0.04849 0.15558 0.17783 1.17429 0.81432 0.73481 0.68423 0.82673 0.95025 0.89890 0.11399 0.22999 0.18727 1.17436 0.81376 0.75792 0.42097 0.71075 0.93577 0.90014 -0.05240 -0.06016 0.24873 1.17432 0.81383 0.75447 0.46053 0.86292 0.90042 0.82970 -0.06733 0.01196 0.26340 1.17433 0.81385 0.75282 0.46017 0.89302 0.89132 0.82774 -0.09110 -0.09498 0.05984 1.17435 0.81383 0.75394 0.46101 0.89772 0.88845 0.81898 -0.12762 -0.08107 0.06813 1.17437 0.81397 0.75068 0.56528 0.87895 0.92577 0.80914 0.09428 0.17239 0.21295 1.17437 0.81401 0.75021 0.55828 0.91151 0.89419 0.80650 0.18815 0.06101 0.22659 1.17438 0.81396 0.75093 0.56528 0.89502 0.90999 0.80845 0.06061 0.19917 0.22249 1.17439 0.81398 0.75291 0.56266 0.93471 0.87924 0.79450 0.15285 0.09895 0.22163 1.17441 0.81413 0.75453 0.52312 0.90045 0.89635 0.80810 0.17893 -0.01705 0.20222 1.17441 0.81413 0.75363 0.53203 0.88405 0.91583 0.80508 0.01685 0.14116 0.19775 1.17441 0.81414 0.75408 0.52355 0.91744 0.88312 0.80509 0.15516 0.01537 0.19728 1.17441 0.81412 0.75332 0.53345 0.89945 0.90337 0.80256 -0.02296 0.17225 0.20995 1.17441 0.81417 0.75385 0.53590 0.88927 0.91070 0.80269 0.09412 0.11301 0.16524 1.17442 0.81416 0.75470 0.53588 0.91177 0.89154 0.79724 0.10058 0.09982 0.16827 0.51138 0.26583 0.50823 0.23487 0.51082 0.24570 0.51125 0.26537 0.50916 0.29692 0.51440 0.26784 0.51443 0.26867 0.50905 0.29758 0.51293 0.26164 0.51287 0.26116 0.50880 0.29996 0.51528 0.22247 0.51498 0.23611 0.51585 0.22390 0.51294 0.22430 0.51620 0.25636 0.51645 0.25934 0.51635 0.25708 0.51644 0.25954 0.51605 0.25597 0.51622 0.25705 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 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 H H H H -0.311999 -0.134178 -0.069909 -0.167471 -0.374556 -0.368677 -0.368594 -0.367175 0.204042 -0.614798 0.150146 -0.004223 0.313003 0.332283 -0.397785 -0.384822 -0.400285 -0.385828 -0.235200 -0.234936 -0.239641 -0.239921 -0.253359 -0.248387 0.222795 0.256900 0.243483 0.223380 0.193917 0.217766 0.216891 0.193370 0.225437 0.225971 0.191246 0.262251 0.248907 0.260243 0.262766 0.227438 0.224204 0.226570 0.224020 0.227986 0.226730 0.00000 -1.03396063e+00 3.61183084e-01 -2.53019233e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6281 0.9180 -0.6431 2.8571 -114.5845 -132.0771 -143.5920 -0.4949 3.2017 5.9590 15.5000 -1.9926 -13.5075 -0.4949 3.2017 5.9590 8.2596 2.6330 -5.7238 27.7200 -3.8077 -34.8868 3.6518 -2.0952 -4.2154 -4.7232 -9000.6861 -3914.6124 -459.7472 -99.5048 32.9629 -23.2742 -22.1394 -176.4528 -199.8794 -2069.4025 -1762.8878 -803.3742 -76.8755 -92.3415 -20.7420 0 -1012.8339432 7.604E-9 2.009E-5 11.5239068,-1.4814269,-10.04248,-0.3679748,2.3803546,4.4304056 C01[X(C20H21N3O1)] -1.0339606 0.3611831 -0.2530192 @ -0.000101010 0.000002742 0.000020566 -0.000017663 -0.000016162 -0.000018154 -0.000028365 0.000000597 0.000025392 0.000006600 0.000001153 -0.000005170 -0.000023836 -0.000015631 0.000021913 -0.000018330 0.000022226 0.000002381 0.000032262 -0.000016404 -0.000015150 0.000033044 0.000026015 -0.000003946 0.000045440 0.000045175 0.000003683 -0.000006913 0.000010280 -0.000019604 0.000101282 -0.000080090 0.000034196 -0.000034702 0.000019047 -0.000041869 -0.000011630 0.000047036 -0.000017930 0.000022392 -0.000009489 0.000011301 0.000012223 0.000000785 0.000005103 0.000008069 -0.000034608 -0.000011804 0.000002815 -0.000016137 -0.000008028 -0.000015634 0.000029634 0.000005025 0.000007875 -0.000014026 -0.000001527 0.000011740 0.000014276 0.000002609 -0.000009964 0.000006077 0.000004754 0.000017241 -0.000010759 -0.000005378 -0.000014136 -0.000011071 0.000012637 -0.000016403 -0.000010447 -0.000014721 0.000007459 0.000004564 -0.000005154 -0.000004093 0.000002279 -0.000013399 -0.000001781 0.000000738 -0.000000220 0.000008152 0.000003724 0.000000185 -0.000002171 0.000007205 0.000004415 -0.000004866 0.000008148 -0.000000789 -0.000000313 -0.000001614 0.000002508 -0.000004364 -0.000000299 0.000004008 0.000002980 0.000003542 0.000000703 -0.000000227 0.000006780 0.000001374 0.000000561 0.000005071 0.000005836 -0.000008911 -0.000000521 0.000000935 0.000000911 -0.000001340 0.000006956 -0.000002793 -0.000005062 0.000008868 0.000001380 -0.000006603 -0.000000613 0.000000636 0.000003753 0.000004815 0.000005456 -0.000006362 0.000004190 -0.000000251 -0.000008695 -0.000008425 -0.000006261 0.000000638 -0.000004067 0.000006565 -0.000004884 0.000002645 -0.000000468 -0.000001281 -0.000001049 298.2334999999998 AuxInfo=1/0/N:10,24,23,21,22,19,20,17,18,15,16,7,8,5,6,14,13,12,11,9,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:45ONNN2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s1s2s4;s3;s1;s4s11;s11;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19s20;s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000088577 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C20H21N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2334999999998 0 1 AuxInfo=1/0/N:10,24,23,21,22,19,20,17,18,15,16,7,8,5,6,14,13,12,11,9,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:45ONNN2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s1s2s4;s3;s1;s4s11;s11;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19s20;s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6098.inp" -scrdir="/scratch/" chk=000088577-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 000088577 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 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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| 0.000270 0.000056 0.085239 0.025757 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.818469e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1909.1259471976 282 660 282 85 85 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 0 298.2334999999998 AuxInfo=1/0/N:10,24,23,21,22,19,20,17,18,15,16,7,8,5,6,14,13,12,11,9,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:45ONNN2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s1s2s4;s3;s1;s4s11;s11;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19s20;s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.376322 0.000000 5.013744 2.850277 0.000000 2.299532 2.433091 5.103499 0.000000 3.742196 1.476579 2.481545 2.949977 0.000000 2.830341 1.474714 2.482622 3.769410 2.503561 0.000000 4.760234 2.466956 1.483283 4.215700 1.539775 2.913300 0.000000 4.101527 2.465892 1.482486 4.811166 2.912034 1.540691 2.441049 0.000000 1.410305 1.365334 4.188400 1.335656 2.463800 2.497929 3.631510 3.654745 0.000000 6.346182 4.268480 1.475922 6.439934 3.811242 3.811450 2.460334 2.458499 5.567202 0.000000 1.448823 3.551343 6.309837 2.315207 4.713343 4.251659 5.842197 5.486898 2.259515 7.638552 0.000000 2.279872 3.539475 6.322936 1.424739 4.322423 4.641426 5.552771 5.799301 2.194807 7.658892 1.398556 0.000000 2.451785 4.797698 7.428780 3.768641 6.074044 5.210091 7.118111 6.416796 3.613174 8.705675 1.460883 2.675309 0.000000 3.736393 4.869672 7.587819 2.494531 5.409227 6.067354 6.657442 7.190260 3.582811 8.899383 2.616870 1.475700 3.473374 0.000000 3.736604 5.987819 8.618153 4.597672 7.172760 6.517854 8.187110 7.635719 4.731536 9.850057 2.520189 3.297448 1.425950 3.562689 0.000000 2.840936 5.158479 7.568103 4.724226 6.561572 5.176860 7.532477 6.395431 4.216940 8.812864 2.500658 3.861605 1.426424 4.800175 2.449364 0.000000 4.529780 6.012517 8.812583 3.756438 6.659288 7.080755 7.969854 8.317568 4.684785 10.164963 3.203815 2.538804 3.546213 1.422362 3.307170 4.797637 0.000000 4.716300 5.309593 7.778290 2.909436 5.503158 6.668092 6.638498 7.609738 4.201170 8.996101 3.815968 2.496705 4.785901 1.422299 4.786838 6.135617 2.446506 0.000000 4.872642 7.200307 9.742328 5.980647 8.460001 7.556361 9.427383 8.647788 6.006335 10.935781 3.807685 4.694081 2.462532 4.894921 1.409214 2.820629 4.410795 6.102076 0.000000 4.227959 6.529111 8.828832 6.079352 7.950187 6.438814 8.865748 7.577063 5.611809 10.012878 3.796619 5.106814 2.465387 5.857099 2.824673 1.409607 5.615891 7.207493 2.441837 0.000000 5.919802 7.262673 10.009890 4.907991 7.758854 8.407242 9.060441 9.608944 5.967552 11.340380 4.600047 3.825579 4.862765 2.460241 4.375739 6.102392 1.410529 2.821611 5.284047 6.782854 0.000000 6.064052 6.694107 9.114515 4.296503 6.795165 8.064025 7.917130 9.004513 5.597314 10.307646 5.045378 3.798657 5.827622 2.461499 5.576749 7.200637 2.823957 1.410483 6.757637 8.147760 2.443726 0.000000 5.081801 7.444046 9.848321 6.620451 8.812669 7.534431 9.741669 8.633956 6.386186 11.021490 4.316480 5.454962 2.855853 5.905479 2.454032 2.451407 5.461978 7.202875 1.415671 1.414780 6.435800 7.964183 0.000000 6.579065 7.564588 10.153621 5.134378 7.827485 8.848511 9.046559 9.922788 6.357904 11.413637 5.370310 4.324759 5.866005 2.849813 5.409924 7.193391 2.452114 2.450488 6.407253 7.969205 1.415301 1.414852 7.632991 0.000000 4.267525 2.122062 2.772907 3.539193 1.109433 2.831355 2.173211 3.366725 3.077283 4.094546 5.245636 4.864778 6.590269 5.895764 7.760586 6.973830 7.042856 6.034266 9.029837 8.366258 8.117557 7.262800 9.308166 8.224469 0.000000 3.934360 2.101867 3.443709 2.478286 1.101582 3.421871 2.195341 3.879830 2.529984 4.642902 4.599744 3.901817 6.034706 4.766274 6.980346 6.743440 6.082226 4.638489 8.335007 8.138604 7.062815 5.868710 8.856566 6.981656 1.797365 0.000000 2.351925 2.110942 3.437692 3.937076 3.429154 1.101188 3.880585 2.185329 2.603036 4.632247 3.790304 4.492462 4.498564 5.965848 5.821535 4.285795 6.852581 6.745291 6.739369 5.471415 8.231442 8.142985 6.602996 8.808520 3.827306 4.202492 0.000000 3.425535 2.122375 2.773398 4.301771 2.832842 1.109821 3.368680 2.172563 3.108894 4.093767 4.801320 5.175250 5.735320 6.554807 7.109221 5.572138 7.476857 7.196804 8.117261 6.816280 8.790989 8.555604 8.002246 9.279931 2.711942 3.821872 1.797434 0.000000 4.777560 2.787522 2.163069 4.193643 2.180827 3.339866 1.120444 2.737042 3.711295 2.794726 5.750899 5.444903 6.979944 6.504734 7.922320 7.495243 7.865960 6.402877 9.152200 8.784815 8.927598 7.671868 9.549903 8.851114 3.093288 2.477382 4.104610 4.062009 0.000000 5.743032 3.415538 2.115773 4.916017 2.168947 3.906878 1.105677 3.392818 4.521815 2.653098 6.752213 6.312989 8.083623 7.286724 9.125045 8.548813 8.618122 7.103813 10.402905 9.902237 9.617111 8.290299 10.764586 9.481256 2.453277 2.566566 4.926143 4.177843 1.800498 0.000000 4.785195 3.414187 2.115688 5.783309 3.905854 2.169481 3.393457 1.105843 4.553783 2.651131 6.215736 6.684423 6.996067 8.113656 8.257717 6.762114 9.167544 8.622984 9.158281 7.839157 10.495871 10.024842 8.984076 10.889860 4.176088 4.925495 2.551015 2.451563 3.743327 4.215679 0.000000 4.087003 2.785706 2.163535 4.816849 3.338959 2.180068 2.737716 1.120679 3.733908 2.794632 5.370654 5.706234 6.226158 7.072206 7.321793 6.291548 8.232763 7.447465 8.305886 7.414299 9.507617 8.837275 8.358813 9.783444 4.060543 4.104347 2.465583 3.091910 2.555289 3.743789 1.800584 0.000000 6.780324 4.853817 2.120323 7.169845 4.594480 4.080119 3.411289 2.697008 6.168492 1.104653 8.149711 8.321901 9.113166 9.633183 10.315461 9.051596 10.839000 9.845722 11.319668 10.183016 12.068880 11.187098 11.271318 12.235879 4.749187 5.528602 4.791520 4.208502 3.805894 3.653766 2.412732 3.150908 0.000000 7.086601 4.852761 2.119517 6.888014 4.077818 4.595061 2.694900 3.409385 6.156641 1.104600 8.326449 8.195764 9.484575 9.346463 10.617910 9.669046 10.644109 9.314647 11.763863 10.916271 11.752246 10.565547 11.911710 11.725950 4.209441 4.801992 5.520164 4.750657 3.145440 2.410667 3.653721 3.803937 1.787042 0.000000 6.511969 4.602748 2.177690 6.601329 4.247552 4.245458 2.801417 2.796699 5.780693 1.119311 7.737114 7.761038 8.754445 8.974017 9.799191 8.924461 10.273753 9.013356 10.860457 10.078367 11.429424 10.312933 10.999421 11.455373 4.765604 4.935333 4.920983 4.762711 2.672944 3.076656 3.069925 2.669480 1.799666 1.799541 0.000000 4.094364 6.128065 8.780545 4.402334 7.158585 6.868355 8.174144 7.928814 4.816511 9.997595 2.750649 3.058493 2.186334 2.954834 1.094367 3.444538 2.723048 4.008912 2.170056 3.918607 3.638448 4.676962 3.441262 4.526753 7.801464 6.804749 6.300010 7.515342 7.834922 9.046201 8.660325 7.564941 10.565599 10.698703 9.898602 0.000000 2.501585 4.590623 6.849131 4.621757 6.019788 4.393211 6.964517 5.656709 3.865936 8.100957 2.706754 4.051767 2.179504 5.191945 3.440334 1.094530 5.355543 6.485930 3.915152 2.176139 6.718582 7.649378 3.443108 7.756883 6.334196 6.356859 3.483172 4.668329 7.050179 7.979966 5.930385 5.693141 8.260281 8.960587 8.306760 4.349217 0.000000 4.310882 6.091411 8.938400 4.090158 6.921025 6.978210 8.256172 8.303997 4.757633 10.323279 2.957554 2.771745 2.950575 2.184127 2.755479 4.032530 1.094894 3.441412 3.716667 4.743245 2.171299 3.918386 4.618233 3.440278 7.250302 6.499540 6.620595 7.311448 8.212098 8.983300 9.058626 8.260964 10.903622 10.875307 10.473390 2.506977 4.636862 0.000000 4.626008 4.769621 7.009896 2.563346 4.770439 6.190718 5.780344 6.971575 3.847818 8.153340 4.021596 2.677791 5.177112 2.168280 5.350871 6.475459 3.431516 1.094384 6.716986 7.641583 3.915685 2.184876 7.755744 3.447486 5.384272 3.825397 6.396239 6.772966 5.490025 6.184066 8.029354 6.784311 9.057251 8.418386 8.135320 4.633933 6.704397 4.337318 0.000000 5.837262 8.115022 10.662184 6.724738 9.318787 8.548431 10.271601 9.597341 6.885323 11.831572 4.686226 5.390029 3.450434 5.346064 2.168533 3.916472 4.729883 6.427602 1.095928 3.437267 5.349107 6.892954 2.180860 6.417576 9.926371 9.109499 7.755229 9.146353 9.929752 11.225251 10.141872 9.195069 12.255455 12.646361 11.700827 2.488326 5.010972 4.145349 7.110977 0.000000 4.862267 7.033723 9.140367 6.880407 8.483430 6.728212 9.341895 7.826316 6.265757 10.279222 4.670041 6.020239 3.453916 6.853421 3.920611 2.170825 6.620515 8.214795 3.437553 1.095958 7.793701 9.184756 2.180166 9.005460 8.830917 8.788584 5.711450 7.006201 9.324336 10.390417 7.938379 7.725709 10.333693 11.215973 10.386212 5.014484 2.500334 5.708617 8.613608 4.347032 0.000000 6.652426 8.153726 10.944865 5.864694 8.717740 9.222166 10.052579 10.483328 6.841982 12.300511 5.290415 4.707557 5.312510 3.449203 4.692307 6.430231 2.171779 3.917439 5.353436 6.927393 1.095965 3.438844 6.456760 2.180958 9.026673 8.068477 8.978080 9.556124 9.948645 10.629548 11.324861 10.402181 12.990130 12.736621 12.411314 4.060789 7.110882 2.492478 5.011357 5.298169 7.899070 0.000000 6.880088 7.238434 9.453337 4.939526 7.147819 8.661478 8.158273 9.481907 6.262060 10.562341 5.968737 4.669012 6.822929 3.451017 6.575806 8.205058 3.919888 2.173230 7.756952 9.176661 3.438727 1.095958 8.988398 2.180142 7.626262 6.137499 8.834316 9.171004 7.868009 8.412277 10.539517 9.291212 11.502148 10.730921 10.529300 5.639828 8.622989 5.014228 2.516179 7.849913 10.216829 4.347519 0.000000 6.144971 8.495952 10.834112 7.715195 9.881385 8.513369 10.780294 9.575996 7.466912 11.973217 5.411985 6.538395 3.951368 6.924038 3.446356 3.444828 6.384765 8.204428 2.184406 2.184160 7.248603 8.890476 1.095518 8.468515 10.370900 9.944505 7.543759 8.962574 10.575652 11.815529 9.861968 9.282061 12.177134 12.890664 11.931514 4.344357 4.349273 5.521148 8.790012 2.517056 2.517143 7.152374 9.911253 0.000000 7.673473 8.627975 11.177688 6.199682 8.827198 9.928747 10.030380 10.989796 7.440419 12.419799 6.451017 5.420508 6.878493 3.945610 6.320246 8.190947 3.444923 3.444249 7.205758 8.890420 2.183208 2.183703 8.458834 1.095801 9.199612 7.943073 9.902823 10.346376 9.825124 10.411115 11.966963 10.845071 13.264425 12.693562 12.452105 5.414749 8.789469 4.344010 4.356239 7.094009 9.925869 2.515774 2.516052 9.227543 0.000000 C20H21N3O 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 0 298.2334999999998 AuxInfo=1/0/N:10,24,23,21,22,19,20,17,18,15,16,7,8,5,6,14,13,12,11,9,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:45ONNN2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s1s2s4;s3;s1;s4s11;s11;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19s20;s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3155492 0.1375669 0.0988817 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= 17391 NPrTT= 88977 LenC2= 14461 LenP2D= 44758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 9.71D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 266 266 266 266 267 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1012.50446881349 -1012.56614294111 -0.061674127623 -1012.76885556776 -0.202712626643 -1012.73467621337 0.034179354389 -1012.82666447163 -0.091988258261 -1012.83321101169 -0.006546540058 -1012.83379951234 -0.000588500650 -1012.83389870740 -0.000099195060 -1012.83390968305 -0.000010975654 -1012.83388114718 0.000028535873 -1012.83388735047 -0.000006203298 -1012.83388362273 0.000003727746 -1012.83388830398 -0.000004681254 -1012.83388841338 -0.000000109396 -1012.83388841605 -0.000000002670 -1012.83388841623 -0.000000000183 -1012.83388841629 -0.000000000062 -1012.83388841632 -0.000000000023 -1012.83388842 18 1.007746040170e+03 -6.173975029572e+03 2.244269153788e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261064 IEndB= 261064 NGot= 402653184 MDV= 402488567 LenX= 402488567 LenY= 402408602 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= 402652448 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 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= 1.67D-14 1.00D-09 XBig12= 8.81D+02 1.95D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 2.29D+02 3.93D+00. 135 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 1.12D+00 7.92D-02. 135 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 7.47D-04 1.58D-03. 91 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 1.31D-07 2.87D-05. 8 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 1.25D-11 2.71D-07. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 2.88D-15 3.47D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 642 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 339.941 -11.419 318.084 -10.445 -13.982 136.268 558.754 -36.082 633.206 -33.022 -47.290 240.854 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6922.200S 2017-06-16T02:53:07.000+02:00 -18.82293 -14.03811 -13.99957 -13.98488 -10.01379 -9.95446 -9.94074 -9.93578 -9.93576 -9.93051 -9.92883 -9.92279 -9.91830 -9.91421 -9.90382 -9.90365 -9.90255 -9.90237 -9.90188 -9.90099 -9.90068 -9.89981 -9.89944 -9.89574 -1.02456 -0.89104 -0.84629 -0.83366 -0.77771 -0.76934 -0.71972 -0.70923 -0.68396 -0.67923 -0.67171 -0.66732 -0.63884 -0.60326 -0.60007 -0.57336 -0.55473 -0.54592 -0.53769 -0.52711 -0.51219 -0.49450 -0.48199 -0.46511 -0.45197 -0.42981 -0.42704 -0.42500 -0.42324 -0.41612 -0.41075 -0.40395 -0.39583 -0.39278 -0.38423 -0.38163 -0.37095 -0.36921 -0.36848 -0.36475 -0.34578 -0.34373 -0.33829 -0.32642 -0.32389 -0.32181 -0.31667 -0.31243 -0.30804 -0.30111 -0.29622 -0.29260 -0.27663 -0.26891 -0.23168 -0.22510 -0.22370 -0.21809 -0.20871 -0.17464 -0.16026 -0.06880 -0.03606 -0.02851 -0.02386 0.00276 0.04326 0.05498 0.06976 0.07765 0.08652 0.09515 0.10166 0.10569 0.10985 0.11380 0.12087 0.12529 0.12844 0.12897 0.13382 0.13897 0.14268 0.14457 0.14683 0.15088 0.15205 0.15817 0.16294 0.16524 0.16861 0.16962 0.17553 0.18057 0.18627 0.19052 0.19393 0.20255 0.20848 0.21270 0.21464 0.22048 0.22192 0.22590 0.22894 0.23422 0.23753 0.25518 0.26426 0.27143 0.27394 0.27420 0.28005 0.28376 0.29491 0.29573 0.30409 0.30591 0.31890 0.31975 0.32983 0.33142 0.33423 0.33587 0.33952 0.34512 0.34576 0.34896 0.36141 0.36402 0.36576 0.37074 0.37346 0.38010 0.38230 0.38522 0.39196 0.39251 0.39810 0.40597 0.40834 0.41752 0.41994 0.42516 0.42882 0.43136 0.43703 0.44314 0.45243 0.45460 0.45918 0.46442 0.47159 0.48734 0.49899 0.50607 0.51022 0.51631 0.52202 0.53363 0.53972 0.54389 0.57015 0.57480 0.58816 0.59251 0.61518 0.61902 0.63121 0.63518 0.64863 0.65084 0.65355 0.67039 0.69628 0.69922 0.71263 0.72614 0.73609 0.74715 0.76453 0.79147 0.80509 0.81675 0.83143 0.84034 0.84326 0.87073 0.88848 0.90787 0.91086 0.92086 0.92212 0.93007 0.94445 0.94943 0.95532 0.96566 0.98263 0.99104 1.00292 1.01672 1.02262 1.02578 1.04228 1.05803 1.07176 1.07967 1.09476 1.11278 1.12720 1.13824 1.14110 1.14552 1.17161 1.17917 1.18884 1.19925 1.20181 1.21333 1.23576 1.24832 1.26237 1.30058 1.33490 1.34368 1.35639 1.46859 1.48640 1.48747 1.50000 1.50484 1.51978 1.77468 22.28998 22.42654 22.44263 22.48764 22.50007 22.55376 22.55776 22.56590 22.57074 22.58567 22.60919 22.61404 22.65512 22.66012 22.68712 22.69369 22.70316 22.76791 22.78440 22.78923 31.50929 31.52348 31.57407 41.53205 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 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 H H H H -0.311986 -0.134190 -0.069945 -0.167418 -0.374474 -0.368482 -0.368424 -0.367025 0.203931 -0.614808 0.149971 -0.004188 0.312933 0.332312 -0.397614 -0.384816 -0.400328 -0.385850 -0.235180 -0.234936 -0.239598 -0.239920 -0.253391 -0.248426 0.222781 0.256896 0.243465 0.223337 0.193850 0.217700 0.216834 0.193300 0.225428 0.225968 0.191225 0.262231 0.248874 0.260280 0.262736 0.227416 0.224199 0.226562 0.224017 0.227995 0.226755 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N N N C C C C C C C C C C C C C C C C C C C C -0.311986 -0.134190 -0.069945 -0.167418 0.105203 0.098321 0.043127 0.043108 0.203931 0.027814 0.149971 -0.004188 0.312933 0.332312 -0.135383 -0.135942 -0.140049 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