Gaussian 09 GINC-KIMIK2073 CBGUSER 000216197 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 340.2023999999997 0 1 AuxInfo=1/0/N:19,20,18,24,25,22,12,11,17,15,14,26,10,9,23,21,13,16,8,7,6,5,4,1,2,3/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,24.1,26.1/rA:46O1OO1OOONNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s9;s10;s1s7s10;s11;s12;s2s3s9;s14;s14;s15;s15;s4s17;s18;s5s21s22;s19;s20;s6s24s25;s9;s10;s11;s11;s12;s12;s7;s8;s8;s17;s18;s19;s20;s22;s24;s25;s2;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10450.inp" -scrdir="/scratch/" chk=000216197.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216197 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 15 15 17 17 18 18 19 19 20 20 21 22 22 24 24 25 25 13 16 43 16 21 44 23 45 26 46 9 13 33 10 34 35 11 16 27 12 13 28 14 29 30 15 31 32 17 18 19 20 21 36 22 37 24 38 25 39 23 23 40 26 41 26 42 1.2203 1.3764 0.9955 1.2037 1.3804 0.9877 1.3715 0.9984 1.3757 0.9872 1.4737 1.401 1.0244 1.4867 1.0166 1.0185 1.5409 1.5338 1.1352 1.5453 1.5432 1.127 1.5043 1.1139 1.1135 1.503 1.1073 1.1148 1.4085 1.4006 1.4096 1.4 1.3918 1.0862 1.3989 1.0946 1.3893 1.0972 1.3988 1.0892 1.4179 1.3962 1.0902 1.407 1.0881 1.4001 1.0841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 21 23 26 9 9 13 10 10 34 7 7 7 11 11 16 8 8 8 12 12 13 9 9 9 14 14 29 10 10 10 15 15 31 1 1 7 11 11 17 12 12 19 2 2 3 14 14 21 14 14 22 15 15 24 15 15 25 4 4 17 18 18 23 5 5 21 19 19 26 20 20 26 6 6 24 2 4 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 43 44 45 46 13 33 33 34 35 35 11 16 27 16 27 27 12 13 28 13 28 28 14 29 30 29 30 30 15 31 32 31 32 32 7 10 10 17 18 18 19 20 20 3 9 9 21 36 36 22 37 37 24 38 38 25 39 39 17 23 23 23 40 40 21 22 22 26 41 41 26 42 42 24 25 25 112.6655 111.5677 110.6351 112.1162 119.6881 116.2238 120.4375 110.6844 111.2493 107.3216 113.3088 107.64 108.9804 109.0552 110.2102 107.4514 114.4125 107.2669 107.8432 110.2682 108.9762 107.856 113.8707 109.1242 109.2097 108.6117 110.3761 105.286 111.3121 110.2397 109.9187 110.4729 109.5983 105.1185 120.8391 124.2186 114.8489 118.4583 121.5812 119.9461 119.6511 120.539 119.8098 120.3442 110.7675 128.8782 118.9523 120.5994 120.4481 121.1139 120.3567 118.5188 120.6632 119.2703 120.0655 120.6758 120.2325 119.0915 124.3565 114.5631 121.08 119.2779 121.1501 119.5719 122.6295 117.7396 119.6296 118.3108 121.9271 119.7622 118.2333 120.5285 121.2381 115.1197 122.5734 122.3069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 43 44 44 45 45 46 46 13 13 13 33 33 33 9 9 33 33 34 34 34 35 35 35 7 7 7 16 16 16 27 27 27 7 7 11 11 27 27 8 8 8 13 13 13 28 28 28 8 8 12 12 28 28 9 9 29 29 30 30 10 10 31 31 32 32 11 11 18 18 11 11 17 17 12 12 20 20 12 12 19 19 14 14 36 36 14 14 37 37 15 15 38 38 15 15 39 39 4 4 17 17 18 18 40 40 19 19 41 41 20 20 42 42 2 2 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 16 16 21 21 23 23 26 26 9 9 9 9 9 9 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 3 9 17 23 21 22 24 25 11 16 27 11 16 27 1 10 1 10 12 13 28 12 13 28 14 29 30 14 29 30 14 29 30 2 3 2 3 2 3 15 31 32 15 31 32 15 31 32 1 7 1 7 1 7 17 18 17 18 17 18 19 20 19 20 19 20 21 36 21 36 22 37 22 37 24 38 24 38 25 39 25 39 4 23 4 23 23 40 23 40 26 41 26 41 26 42 26 42 5 22 5 22 5 21 5 21 6 25 6 25 6 24 6 24 -2.8959 178.1613 1.7977 -178.428 2.3092 -178.1146 -179.7505 0.3006 109.0083 -130.3253 -14.0836 -49.5636 71.1027 -172.6556 9.1351 -174.2353 166.7941 -16.5762 64.8271 -172.5259 -56.5891 -54.4008 68.2463 -175.817 -55.765 -177.2879 68.1103 -175.627 62.8501 -51.7517 66.6463 -54.8766 -169.4784 -59.2593 121.9127 64.0471 -114.7809 -176.4997 4.6722 -150.6702 -27.7144 87.7072 88.3262 -148.7181 -33.2964 -29.879 93.0767 -151.5016 -126.9263 56.5734 -1.7454 -178.2456 117.1454 -59.3548 140.8868 -40.4953 -97.3063 81.3117 17.6442 -163.7378 -80.9711 99.0693 156.207 -23.7526 40.8378 -139.1218 178.6997 -1.4699 0.0584 179.8888 -178.7416 2.4627 -0.1438 -178.9396 -179.913 0.4569 0.0469 -179.5832 179.8641 -0.007 -0.0955 -179.9665 179.7931 0.0328 -0.0375 -179.7979 0.1347 -179.9725 178.9521 -1.1551 0.063 -179.9527 179.6901 -0.3256 0.0314 -179.8533 179.9039 0.0192 -0.2551 -179.8236 179.5274 -0.0411 -179.6315 -0.0421 0.4739 -179.9366 179.9208 -0.1301 -0.0639 179.8852 -179.9716 0.0831 -0.0877 179.967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 247 276 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 46 46 46 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= 19306 NPrTT= 99396 LenC2= 15763 LenP2D= 48492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 4.60D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00154 0.00246 0.00434 0.00482 0.00634 0.00685 0.00804 0.01181 0.01538 0.01559 0.01912 0.01961 0.02002 0.02008 0.02012 0.02018 0.02030 0.02039 0.02065 0.02067 0.02073 0.02089 0.02093 0.02098 0.02110 0.02116 0.02119 0.02130 0.02133 0.02158 0.02926 0.03309 0.03686 0.03960 0.04020 0.04159 0.04521 0.04704 0.05327 0.05449 0.05706 0.05920 0.06441 0.07130 0.09584 0.09605 0.12872 0.13009 0.13829 0.15389 0.15933 0.15955 0.15995 0.15999 0.16000 0.16002 0.16005 0.16013 0.16037 0.16068 0.16107 0.16985 0.18023 0.18918 0.19538 0.20795 0.21893 0.22012 0.22366 0.22732 0.22965 0.23060 0.23504 0.24167 0.24333 0.24680 0.24923 0.24972 0.25030 0.25226 0.25998 0.26707 0.27189 0.28319 0.29662 0.29856 0.30513 0.30934 0.31505 0.32070 0.32239 0.32287 0.32795 0.32976 0.33260 0.34004 0.34324 0.34772 0.34890 0.35000 0.35173 0.35431 0.35566 0.37094 0.39461 0.40760 0.41381 0.41653 0.42084 0.43088 0.44126 0.44238 0.44728 0.44820 0.45024 0.45073 0.45157 0.45876 0.46274 0.46666 0.47474 0.48188 0.48514 0.49211 0.49699 0.49955 0.50096 0.50294 0.51837 0.87621 1.00811 RFO step: Lambda=-6.06610777D-10. 1 2 0.00017384 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 2.40644 2.63858 1.88311 2.36441 2.67730 1.86452 2.64440 1.87732 2.66343 1.86952 2.74758 2.59508 1.94872 2.80935 1.93695 1.94267 2.93893 2.90243 2.09895 2.97209 2.93154 2.09362 2.88103 2.09214 2.09474 2.88124 2.09069 2.09064 2.68527 2.67962 2.68895 2.67785 2.65556 2.07687 2.67209 2.06964 2.66126 2.07075 2.67215 2.07358 2.68230 2.65747 2.06713 2.67252 2.06788 2.67256 2.07555 1.89719 1.95474 1.89681 1.93123 2.13350 2.15557 1.99411 1.97826 1.97182 1.94143 1.97991 1.98528 1.84437 1.89985 1.90950 1.83769 2.01571 1.90335 1.85797 1.94613 1.88481 1.84604 2.00751 1.86206 1.89895 1.92879 1.91082 1.84856 2.00003 1.86999 1.89144 1.90064 1.91952 1.87804 2.15477 2.14854 1.97983 2.06729 2.14894 2.06608 2.11512 2.10589 2.06214 2.13208 1.97720 2.17385 2.10130 2.09041 2.09146 2.11334 2.10608 2.06369 2.11385 2.06903 2.10030 2.11871 2.08746 2.07699 2.18487 1.98786 2.11044 2.09794 2.11378 2.07146 2.10267 2.10328 2.07724 2.09004 2.11814 2.07499 2.08296 2.09724 2.10297 2.04036 2.14416 2.09866 -0.03501 3.09584 0.06275 -3.08470 0.01913 -3.12554 -3.13482 0.00429 2.20235 -1.89676 0.11049 -0.93773 1.24636 -3.02958 -0.03692 3.09487 3.10328 -0.04812 1.39497 -2.68098 -0.69668 -0.83379 1.37345 -2.92544 -0.99422 -3.13978 1.15621 3.05973 0.91418 -1.07302 1.06015 -1.08540 -3.07260 0.17995 -2.97269 2.40613 -0.74650 -1.83124 1.29931 -2.39644 -0.28586 1.73600 1.70140 -2.47121 -0.44934 -0.31955 1.79103 -2.47029 -2.75954 0.39182 -0.51300 2.63836 1.53158 -1.60025 2.67188 -0.51538 -1.50185 1.59408 0.52778 -2.65948 -1.18151 1.95134 3.00807 -0.14227 0.95407 -2.19626 3.08841 -0.04787 -0.00972 3.13719 -3.08988 0.06466 0.00608 -3.12257 3.13050 -0.01427 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00009 -0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00008 0.00007 0.00006 0.00000 -0.00001 -0.00002 -0.00008 -0.00008 -0.00001 0.00000 0.00004 0.00004 0.00005 0.00005 0.00005 0.00006 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00000 -0.00039 -0.00036 -0.00039 -0.00036 -0.00041 -0.00038 -0.00002 -0.00003 -0.00004 -0.00002 -0.00003 -0.00004 -0.00003 -0.00004 -0.00005 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00013 0.00013 0.00014 0.00014 0.00015 0.00015 0.00008 0.00009 0.00009 0.00010 0.00009 0.00010 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 2.40644 2.63858 1.88311 2.36441 2.67729 1.86452 2.64440 1.87732 2.66343 1.86952 2.74757 2.59508 1.94873 2.80936 1.93695 1.94267 2.93894 2.90245 2.09894 2.97208 2.93154 2.09362 2.88103 2.09214 2.09475 2.88124 2.09069 2.09064 2.68527 2.67962 2.68895 2.67786 2.65556 2.07687 2.67210 2.06964 2.66126 2.07075 2.67215 2.07358 2.68230 2.65747 2.06713 2.67252 2.06788 2.67257 2.07555 1.89721 1.95474 1.89681 1.93123 2.13350 2.15558 1.99410 1.97826 1.97182 1.94142 1.97991 1.98528 1.84439 1.89984 1.90949 1.83767 2.01570 1.90335 1.85797 1.94613 1.88481 1.84605 2.00753 1.86206 1.89894 1.92880 1.91081 1.84858 2.00005 1.86998 1.89144 1.90063 1.91953 1.87804 2.15478 2.14854 1.97982 2.06728 2.14896 2.06608 2.11513 2.10588 2.06214 2.13208 1.97721 2.17384 2.10130 2.09041 2.09146 2.11334 2.10609 2.06369 2.11385 2.06903 2.10030 2.11871 2.08745 2.07700 2.18487 1.98786 2.11044 2.09794 2.11378 2.07146 2.10267 2.10328 2.07723 2.09004 2.11814 2.07500 2.08296 2.09725 2.10297 2.04037 2.14416 2.09866 -0.03501 3.09586 0.06266 -3.08479 0.01913 -3.12554 -3.13483 0.00428 2.20242 -1.89669 0.11055 -0.93773 1.24634 -3.02960 -0.03701 3.09479 3.10327 -0.04812 1.39501 -2.68094 -0.69663 -0.83373 1.37350 -2.92538 -0.99424 -3.13980 1.15618 3.05972 0.91416 -1.07305 1.06016 -1.08540 -3.07260 0.17956 -2.97305 2.40574 -0.74687 -1.83166 1.29892 -2.39646 -0.28589 1.73596 1.70138 -2.47123 -0.44938 -0.31957 1.79100 -2.47033 -2.75954 0.39180 -0.51301 2.63833 1.53157 -1.60027 2.67201 -0.51524 -1.50171 1.59422 0.52793 -2.65933 -1.18142 1.95143 3.00816 -0.14217 0.95417 -2.19616 3.08842 -0.04787 -0.00971 3.13719 -3.08988 0.06465 0.00607 -3.12258 3.13051 -0.01425 -0.00256 3.13587 -3.13098 0.01845 0.00213 -3.13162 -3.14067 0.00716 -0.00439 -3.13974 0.00024 -3.14121 3.12920 -0.01225 0.00041 3.13723 -3.13797 -0.00115 0.00044 -3.13696 3.13424 -0.00317 0.00186 -3.13671 3.13787 -0.00070 -3.14155 -0.00299 -0.00010 3.13847 3.14143 0.00225 0.00449 -3.13469 3.14149 -0.00267 -0.00430 3.13473 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000730 0.000174 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.645546e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 15 15 17 17 18 18 19 19 20 20 21 22 22 24 24 25 25 13 16 43 16 21 44 23 45 26 46 9 13 33 10 34 35 11 16 27 12 13 28 14 29 30 15 31 32 17 18 19 20 21 36 22 37 24 38 25 39 23 23 40 26 41 26 42 1.2734 1.3963 0.9965 1.2512 1.4168 0.9867 1.3994 0.9934 1.4094 0.9893 1.454 1.3733 1.0312 1.4866 1.025 1.028 1.5552 1.5359 1.1107 1.5728 1.5513 1.1079 1.5246 1.1071 1.1085 1.5247 1.1063 1.1063 1.421 1.418 1.4229 1.4171 1.4053 1.099 1.414 1.0952 1.4083 1.0958 1.414 1.0973 1.4194 1.4063 1.0939 1.4142 1.0943 1.4143 1.0983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 21 23 26 9 9 13 10 10 34 7 7 7 11 11 16 8 8 8 12 12 13 9 9 9 14 14 29 10 10 10 15 15 31 1 1 7 11 11 17 12 12 19 2 2 3 14 14 21 14 14 22 15 15 24 15 15 25 4 4 17 18 18 23 5 5 21 19 19 26 20 20 26 6 6 24 2 4 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 43 44 45 46 13 33 33 34 35 35 11 16 27 16 27 27 12 13 28 13 28 28 14 29 30 29 30 30 15 31 32 31 32 32 7 10 10 17 18 18 19 20 20 3 9 9 21 36 36 22 37 37 24 38 38 25 39 39 17 23 23 23 40 40 21 22 22 26 41 41 26 42 42 24 25 25 108.7012 111.9982 108.6789 110.6512 122.2404 123.5053 114.2543 113.3459 112.977 111.2356 113.4403 113.748 105.6746 108.8534 109.4061 105.2921 115.4917 109.0538 106.4537 111.505 107.9919 105.7704 115.0218 106.6883 108.8021 110.5117 109.482 105.9149 114.5934 107.1427 108.3715 108.8987 109.9807 107.6037 123.4594 123.1023 113.4357 118.4471 123.1254 118.3775 121.1874 120.6587 118.1521 122.159 113.2854 124.5525 120.3956 119.7719 119.8318 121.0855 120.6697 118.2408 121.1148 118.5465 120.3385 121.3931 119.6025 119.0029 125.1838 113.8961 120.9193 120.203 121.1108 118.6861 120.474 120.5089 119.0169 119.7503 121.3607 118.8884 119.3451 120.1633 120.4912 116.9043 122.8512 120.2443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 43 43 44 44 45 45 46 46 13 13 13 33 33 33 9 9 33 33 34 34 34 35 35 35 7 7 7 16 16 16 27 27 27 7 7 11 11 27 27 8 8 8 13 13 13 28 28 28 8 8 12 12 28 28 9 9 29 29 30 30 10 10 31 31 32 32 11 11 18 18 11 11 17 17 12 12 20 20 12 12 19 19 14 14 36 36 14 14 37 37 15 15 38 38 15 15 39 39 4 4 17 17 18 18 40 40 19 19 41 41 20 20 42 2 2 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 16 16 21 21 23 23 26 26 9 9 9 9 9 9 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 3 9 17 23 21 22 24 25 11 16 27 11 16 27 1 10 1 10 12 13 28 12 13 28 14 29 30 14 29 30 14 29 30 2 3 2 3 2 3 15 31 32 15 31 32 15 31 32 1 7 1 7 1 7 17 18 17 18 17 18 19 20 19 20 19 20 21 36 21 36 22 37 22 37 24 38 24 38 25 39 25 39 4 23 4 23 23 40 23 40 26 41 26 41 26 42 26 42 5 22 5 22 5 21 5 21 6 25 6 25 6 24 6 -2.0062 177.3784 3.5951 -176.7405 1.096 -179.0802 -179.6118 0.2456 126.1851 -108.6762 6.3306 -53.7277 71.4109 -173.5822 -2.1155 177.3227 177.8048 -2.757 79.926 -153.6087 -39.9169 -47.7724 78.6929 -167.6153 -56.9649 -179.8959 66.246 175.3099 52.3789 -61.4793 60.7421 -62.1889 -176.0471 10.3102 -170.3224 137.8612 -42.7714 -104.9226 74.4448 -137.306 -16.3787 99.4657 97.483 -141.5898 -25.7454 -18.3086 102.6186 -141.537 -158.1101 22.4494 -29.3927 151.1668 87.7529 -91.6875 153.0873 -29.5289 -86.0497 91.3341 30.2395 -152.3767 -67.6953 111.8036 172.3495 -8.1516 54.6644 -125.8366 176.9531 -2.7426 -0.5568 179.7476 -177.0373 3.7045 0.3483 -178.9099 179.3642 -0.8178 -0.147 179.6711 -179.3911 1.0581 0.1227 -179.4281 -179.947 0.4106 -0.2516 -179.8939 0.0139 -179.9781 179.2897 -0.7023 0.0232 179.7495 -179.7916 -0.0653 0.0249 -179.7349 179.5783 -0.1815 0.1065 -179.7199 179.7868 -0.0396 -179.9979 -0.1715 -0.0057 179.8207 179.9905 0.1291 0.2574 -179.604 179.9945 -0.1526 -0.2464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2023999999997 AuxInfo=1/0/N:19,20,18,24,25,22,12,11,17,15,14,26,10,9,23,21,13,16,8,7,6,5,4,1,2,3/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,24.1,26.1/rA:46O1OO1OOONNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s9;s10;s1s7s10;s11;s12;s2s3s9;s14;s14;s15;s15;s4s17;s18;s5s21s22;s19;s20;s6s24s25;s9;s10;s11;s11;s12;s12;s7;s8;s8;s17;s18;s19;s20;s22;s24;s25;s2;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.813791 0.000000 4.474299 2.239962 0.000000 6.751886 7.317822 8.393173 0.000000 6.046914 8.333208 8.850042 2.733068 0.000000 6.611386 9.336950 8.719747 12.934445 12.011977 0.000000 2.281409 2.806102 3.424471 6.116605 6.390418 7.706427 0.000000 3.447918 5.236516 6.274726 5.674205 5.742796 7.737346 2.874837 0.000000 2.772364 2.396750 2.473714 6.133204 6.472694 8.556492 1.473665 4.216960 0.000000 2.447170 5.062160 5.635704 6.724920 6.443093 6.375465 2.482175 1.486736 3.858999 0.000000 3.811305 2.917629 3.455625 4.954413 5.680642 9.998096 2.518577 4.644916 1.540933 4.733499 0.000000 2.799868 6.480796 6.733826 7.459490 6.630386 5.651867 3.809940 2.549004 5.019135 1.545300 5.911769 0.000000 1.220333 4.155032 4.367701 6.382407 6.096229 6.786899 1.400986 2.440037 2.485867 1.543177 3.509873 2.534072 0.000000 3.737654 4.279134 4.817131 3.709970 4.176568 10.251036 3.016157 4.259723 2.552112 4.583026 1.504252 5.553906 3.534097 0.000000 3.363189 6.924440 6.895862 8.900611 8.035560 4.149325 4.509516 3.797571 5.651540 2.517018 6.799566 1.503034 3.291593 6.675718 0.000000 3.928800 1.376425 1.203695 7.343499 7.943947 8.748400 2.427821 5.249748 1.533845 4.802045 2.504088 6.040554 3.584652 3.872459 6.413287 0.000000 4.921598 5.000041 5.945679 2.451732 3.712016 11.314751 3.986938 4.558154 3.749803 5.274674 2.503151 6.274743 4.538581 1.408472 7.542265 4.916636 0.000000 3.107143 5.185533 5.273782 4.157809 3.649187 9.697054 3.339930 4.319121 3.006558 4.397827 2.535997 5.008415 3.308080 1.400618 6.117093 4.490046 2.432086 0.000000 3.090339 6.823403 6.345311 9.418205 8.450222 3.621661 4.587444 4.704144 5.445046 3.263184 6.736438 2.518395 3.415401 6.765366 1.409585 6.088736 7.829752 6.113113 0.000000 4.721369 7.802067 7.925123 9.891061 9.111618 3.684325 5.574261 4.497090 6.818615 3.432231 7.974513 2.521430 4.487869 7.884068 1.400013 7.447537 8.651236 7.413241 2.430853 0.000000 5.461332 6.329819 7.194703 1.380414 2.447136 11.800264 4.952047 4.876106 4.888053 5.720973 3.779785 6.467938 5.185292 2.412189 7.852464 6.184195 1.391766 2.781371 8.243973 8.939568 0.000000 3.924968 6.492797 6.665971 3.645486 2.369204 10.267038 4.466049 4.667142 4.364162 4.938124 3.823768 5.260026 4.169030 2.437988 6.505777 5.867540 2.826694 1.398949 6.646138 7.756004 2.432522 0.000000 5.051094 6.986330 7.515897 2.354374 1.371521 11.317804 5.163512 4.933821 5.148898 5.576276 4.309537 6.004082 5.037442 2.805585 7.380404 6.597885 2.446368 2.411831 7.713965 8.524247 1.417855 1.396218 0.000000 4.318468 7.612299 6.936125 10.789925 9.815706 2.348532 5.687621 5.957662 6.460894 4.506220 7.852025 3.800734 4.656164 8.019278 2.431981 6.870938 9.131257 7.389999 1.389296 2.814160 9.601475 7.973202 9.078235 0.000000 5.621599 8.515641 8.424910 11.218404 10.405166 2.434529 6.525101 5.801944 7.672881 4.639058 8.955299 3.810169 5.506963 9.001058 2.432061 8.117570 9.860654 8.515997 2.814465 1.398808 10.220033 8.937261 9.791937 2.458808 0.000000 5.430212 8.409987 7.958895 11.600144 10.694960 1.375706 6.549401 6.400370 7.493472 5.050145 8.877674 4.278571 5.549496 9.035733 2.775571 7.839113 10.049878 8.480370 2.400808 2.402085 10.490552 9.006442 10.012026 1.407001 1.400127 0.000000 2.306590 3.345455 2.635132 6.560881 6.463956 8.208651 2.132739 4.693717 1.135200 4.088381 2.207210 4.956341 2.556232 2.885521 5.475138 2.164656 4.256075 2.835856 5.040041 6.747928 5.226346 4.173083 5.204723 6.018752 7.527976 7.189067 0.000000 3.128507 4.875297 5.537198 7.573559 7.509809 5.911120 2.741282 2.123081 4.165883 1.127044 5.202758 2.188799 2.172144 5.324251 2.559425 4.772529 6.017536 5.308179 3.297420 3.154860 6.605632 5.978956 6.595986 4.304895 4.202307 4.658997 4.504707 0.000000 4.476811 3.335616 3.402143 5.427516 6.115636 10.637258 3.461163 5.732610 2.177122 5.730525 1.113882 6.829001 4.395125 2.138463 7.641368 2.758413 3.063606 2.980355 7.422944 8.864794 4.282685 4.244475 4.772123 8.470944 9.779319 9.580727 2.496662 6.190626 0.000000 4.602855 2.517235 3.726240 4.939334 6.158371 10.500436 2.842250 4.749047 2.177952 5.050109 1.113504 6.387657 4.048600 2.160801 7.295926 2.668125 2.594028 3.434768 7.362264 8.357978 3.977717 4.589650 4.806568 8.459521 9.355530 9.378375 3.119427 5.377639 1.770482 0.000000 3.805727 7.250511 7.711578 7.485922 6.634471 6.146077 4.606129 2.624482 5.881843 2.190428 6.620195 1.107300 3.436826 6.112572 2.156259 6.939488 6.629505 5.598663 3.405634 2.647485 6.652711 5.635753 6.181542 4.563183 4.030350 4.783878 5.910909 2.756901 7.590894 7.009757 0.000000 2.425404 6.739767 6.778705 7.113927 5.951006 6.099541 3.963675 3.044234 4.939335 2.191953 5.726900 1.114840 2.589946 5.199092 2.150832 6.125937 5.985506 4.408263 2.698902 3.342405 6.058928 4.520351 5.391688 4.047804 4.514308 4.765053 4.683353 3.073994 6.552042 6.359812 1.764345 0.000000 3.187445 2.656278 3.916630 5.889138 6.528936 8.202024 1.024445 2.587443 2.134333 2.639524 2.755334 4.141325 2.113391 3.237265 4.931256 2.797979 3.881999 3.848958 5.234955 5.828034 4.880984 4.871505 5.316625 6.323837 6.835372 7.028609 3.037007 2.738867 3.794613 2.679798 4.757197 4.465967 0.000000 4.330820 5.959973 7.117851 6.203673 6.318799 7.793016 3.782771 1.016635 5.171290 2.076461 5.596201 2.814053 3.341165 5.207036 3.953286 6.099515 5.361183 5.285136 5.071288 4.345848 5.574196 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-638.2823 218.9877 186.4388 -221.9980 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2023999999997 AuxInfo=1/0/N:19,20,18,24,25,22,12,11,17,15,14,26,10,9,23,21,13,16,8,7,6,5,4,1,2,3/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,24.1,26.1/rA:46O1OO1OOONNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s9;s10;s1s7s10;s11;s12;s2s3s9;s14;s14;s15;s15;s4s17;s18;s5s21s22;s19;s20;s6s24s25;s9;s10;s11;s11;s12;s12;s7;s8;s8;s17;s18;s19;s20;s22;s24;s25;s2;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.986241 0.000000 4.867344 2.318371 0.000000 7.494522 8.483094 7.867066 0.000000 6.793551 9.009712 8.584754 2.704467 0.000000 6.841490 9.113076 10.850462 13.647055 12.395819 0.000000 2.331479 2.684120 3.681272 6.443993 6.612363 8.468969 0.000000 3.654956 4.639496 6.167983 6.948249 6.989916 7.808133 2.638238 0.000000 2.856226 2.450329 2.470690 6.314733 6.634448 9.403009 1.453958 4.066247 0.000000 2.487156 4.366842 5.958849 7.603266 7.233343 6.577121 2.446824 1.486642 3.832147 0.000000 4.056594 3.649767 2.924619 5.036033 5.775643 10.773238 2.516282 4.711427 1.555213 4.839020 0.000000 2.920658 5.798761 7.250766 8.006826 7.129509 5.778019 3.756244 2.587716 5.011602 1.572764 5.929889 0.000000 1.273432 3.472002 4.675591 7.062410 6.719288 7.211809 1.373257 2.474354 2.475914 1.551306 3.634729 2.582430 0.000000 4.163356 4.946792 4.388952 3.785307 4.252942 10.869700 3.065673 4.712506 2.597833 4.893470 1.524574 5.663873 3.833039 0.000000 3.498178 6.354388 7.970046 9.480602 8.453635 4.253474 4.789372 3.816230 5.957045 2.606572 7.083428 1.524688 3.497492 6.957821 0.000000 3.843082 1.396278 1.251192 7.525846 8.086732 9.815058 2.504321 4.959373 1.535902 4.722258 2.514252 6.052525 3.498548 3.910772 6.789845 0.000000 5.474290 6.028477 5.391189 2.505262 3.734296 12.024647 4.188005 5.352529 3.855179 5.838357 2.531289 6.563272 5.013298 1.420981 7.966640 5.023976 0.000000 3.524266 5.461517 5.093004 4.218597 3.727112 10.085538 3.290470 4.761516 3.037985 4.618138 2.588014 5.031973 3.536596 1.417996 6.251042 4.509118 2.438283 0.000000 3.198357 6.137234 7.644733 10.048859 8.947097 3.703393 4.955372 4.699337 5.876537 3.272473 7.155310 2.568332 3.622044 7.172174 1.422930 6.556690 8.343892 6.395764 0.000000 4.904252 7.465635 9.234614 10.475894 9.432082 3.753305 5.999592 4.559864 7.252063 3.639592 8.351890 2.556594 4.786492 8.202192 1.417058 8.029845 9.115610 7.529688 2.436286 0.000000 6.122000 7.286520 6.712338 1.416764 2.446954 12.421205 5.186518 5.958031 5.018534 6.440735 3.831535 6.876311 5.762335 2.452477 8.311624 6.309025 1.405264 2.806193 8.778026 9.394993 0.000000 4.476350 6.835893 6.487671 3.678860 2.435958 10.560710 4.504175 5.438885 4.435026 5.366757 3.882320 5.439649 4.546962 2.465895 6.690829 5.919469 2.823720 1.414012 6.959919 7.869667 2.434914 0.000000 5.713454 7.649318 7.196372 2.377215 1.399358 11.743065 5.331391 6.007179 5.267824 6.242447 4.376571 6.374491 5.577703 2.853596 7.735630 6.701332 2.457502 2.444938 8.160230 8.819614 1.419411 1.406275 0.000000 4.455695 7.071421 8.641479 11.446592 10.266748 2.406338 6.234329 5.958333 7.090249 4.568093 8.439871 3.865846 4.943117 8.527998 2.465563 7.606744 9.729244 7.735807 1.408276 2.819592 10.169760 8.289938 9.518115 0.000000 5.815837 8.262385 10.088473 11.831551 10.700270 2.479753 7.103492 5.854464 8.278519 4.845743 9.487418 3.864538 5.861313 9.421902 2.468831 8.920488 10.408697 8.708136 2.825401 1.414041 10.716071 9.077532 10.098406 2.452558 0.000000 5.625077 8.080208 9.815031 12.268871 11.073895 1.409427 7.197587 6.447926 8.201378 5.218722 9.520025 4.370007 5.919384 9.559721 2.845373 8.726064 10.677720 8.792245 2.441289 2.441256 11.059469 9.257640 10.406193 1.414237 1.414258 0.000000 2.333475 3.027995 2.839274 6.631239 6.552793 9.010787 2.054339 4.585573 1.110717 4.024944 2.190953 4.947068 2.491385 2.862096 5.753950 2.119562 4.260270 2.826053 5.471262 7.126798 5.255894 4.193306 5.243415 6.640179 8.072392 7.854983 0.000000 2.945716 4.141286 6.046817 8.603321 8.326027 6.052891 2.925174 2.090590 4.243955 1.107898 5.437248 2.185740 2.137337 5.734114 2.599726 4.805123 6.727247 5.548145 3.100994 3.465795 7.437585 6.398200 7.301504 4.194318 4.478284 4.773928 4.462201 0.000000 4.687386 3.977685 2.555538 5.429812 6.217871 11.441805 3.426851 5.779995 2.152502 5.800672 1.107112 6.863312 4.477904 2.175519 7.932045 2.640031 3.026985 3.124888 7.855959 9.246068 4.287672 4.370663 4.848293 9.082427 10.321156 10.241680 2.492558 6.335727 0.000000 4.790718 3.677941 3.133109 5.041953 6.224564 11.284174 2.820860 4.663947 2.181443 5.087481 1.108491 6.320949 4.117988 2.163407 7.528454 2.749473 2.647244 3.438876 7.730878 8.706953 4.037143 4.605799 4.853141 9.019816 9.880086 10.013570 3.097959 5.618534 1.768469 0.000000 3.933035 6.538320 8.020285 7.957041 7.118780 6.235021 4.392601 2.577040 5.725603 2.173325 6.471692 1.106345 3.417729 6.078412 2.154388 6.808151 6.779425 5.516956 3.459295 2.616239 6.965752 5.747962 6.491352 4.617846 4.027736 4.840756 5.788925 2.781569 7.475499 6.741050 0.000000 2.588761 6.027850 7.160286 7.428115 6.290430 6.243256 3.768623 3.150654 4.826726 2.189595 5.617181 1.106317 2.579993 5.150449 2.168264 6.036834 6.070972 4.301075 2.840093 3.308061 6.258487 4.568363 5.590219 4.183784 4.522660 4.866799 4.593698 3.011543 6.491108 6.156592 1.785573 0.000000 3.202149 2.934870 4.144123 6.376718 6.819305 8.811256 1.031221 2.082200 2.198349 2.462359 2.881494 3.908521 2.027981 3.402066 5.034521 2.987282 4.246258 3.856546 5.428810 6.088479 5.254164 4.953593 5.568806 6.701677 7.255543 7.515370 3.017992 2.891320 3.886058 2.795116 4.323501 4.111902 0.000000 4.510135 5.169055 6.893255 7.690999 7.810965 7.762989 3.530108 1.024987 4.954642 2.113860 5.614280 3.006172 3.356235 5.673713 4.010882 5.682421 6.219262 5.773541 5.027374 4.455650 6.801077 6.400382 6.893927 6.158005 5.703817 6.443976 5.521019 2.313000 6.679166 5.448571 2.749384 3.788924 2.860595 0.000000 3.942312 5.310808 6.549037 6.132008 6.116686 8.367136 2.982052 1.028017 4.293460 2.111894 4.647838 2.771908 2.869612 4.336128 4.201799 5.399001 4.796133 4.330902 5.167511 4.938131 5.215162 4.795340 5.223948 6.487184 6.311127 6.973344 4.777838 2.972690 5.745650 4.621113 2.548372 3.066247 2.481365 1.694323 0.000000 6.183351 6.061424 5.331919 2.775873 4.617154 12.724961 4.567000 5.713848 4.169821 6.365971 2.721066 7.259224 5.591033 2.185859 8.668366 5.084396 1.099032 3.438011 9.071084 9.783852 2.172374 3.922708 3.450094 10.449667 11.083863 11.378604 4.772043 7.165256 3.110001 2.417306 7.439165 6.887672 4.458336 6.492431 5.229220 0.000000 2.627528 5.025453 4.801046 5.312182 4.593420 9.232417 2.984630 4.680862 2.723548 4.205741 2.830549 4.569158 2.951650 2.189640 5.609534 4.151933 3.440735 1.095207 5.561780 6.958541 3.901046 2.159738 3.423609 6.851739 8.039417 7.987104 2.170254 5.045883 3.298296 3.813449 5.240914 3.813823 3.776561 5.703143 4.435358 4.357885 0.000000 2.312205 5.485457 6.776240 9.484564 8.414822 4.582576 4.330616 4.645064 5.059462 3.162640 6.353452 2.757429 3.022800 6.415257 2.171572 5.751318 7.665902 5.617809 1.095794 3.425198 8.157125 6.280385 7.550328 2.177832 3.921149 3.437855 4.531289 3.136192 6.968889 7.021334 3.812839 2.737554 4.971829 5.165323 5.080450 8.408866 4.699695 0.000000 5.484990 7.902888 9.691837 10.293695 9.327189 4.643478 6.271284 4.413946 7.613955 3.830667 8.583749 2.759900 5.170309 8.344830 2.179060 8.458947 9.115546 7.740694 3.434728 1.097292 9.319291 7.982384 8.789099 3.916822 2.169833 3.431032 7.606439 3.772467 9.548632 8.841533 2.357146 3.569718 6.202970 4.150960 4.680933 9.747158 7.309393 4.335439 0.000000 4.538213 7.430463 7.182634 4.533405 2.653193 10.158749 5.073143 5.855256 5.092267 5.579194 4.774263 5.359181 4.830777 3.460901 6.473872 6.578452 3.917512 2.189611 6.682914 7.623315 3.421611 1.093877 2.156611 7.945563 8.761526 8.898633 4.666303 6.607920 5.228087 5.574269 5.688623 4.361426 5.606163 6.796340 5.225312 5.016453 2.497629 6.032314 7.782375 0.000000 4.764580 7.235589 8.672936 11.999633 10.789394 2.597896 6.672828 6.758999 7.346163 5.316728 8.743919 4.754009 5.432807 8.915347 3.463313 7.740054 10.189451 8.103181 2.187389 3.913703 10.676134 8.714964 10.009746 1.094275 3.435405 2.166281 6.787548 4.917257 9.274282 9.390349 5.596907 4.945873 7.246011 7.027320 7.310235 10.914975 7.137311 2.531283 5.010859 8.344896 0.000000 6.877101 9.192291 11.088306 12.623806 11.493013 2.746417 8.051568 6.580288 9.276447 5.721990 10.458700 4.739150 6.848905 10.370566 3.460385 9.905513 11.297852 9.678195 3.923715 2.183253 11.565001 9.992110 10.952533 3.450252 1.098333 2.186961 9.119165 5.331346 11.324087 10.798908 4.706451 5.435454 8.120773 6.296461 7.014598 11.952996 9.055531 5.019443 2.497964 9.668440 4.342976 0.000000 4.863607 0.996497 2.384810 9.278670 9.908248 9.605509 3.678110 5.548620 3.307240 5.283483 4.377703 6.707939 4.434759 5.769308 7.156363 1.958277 6.809209 6.343089 6.850838 8.222506 8.112903 7.736771 8.533364 7.665418 8.924257 8.665805 3.814549 4.944507 4.525475 4.334290 7.455859 6.970256 3.879281 5.996534 6.255966 6.750846 5.900508 6.209516 8.692516 8.340824 7.740169 9.833915 0.000000 7.922826 8.445163 7.755386 0.986661 3.688538 14.181081 6.616947 7.176252 6.423067 7.942037 5.042897 8.503709 7.394567 4.014178 9.993044 7.493478 2.607351 4.730245 10.566331 10.987149 2.006973 4.428943 3.235344 11.971255 12.352606 12.797532 6.866856 8.883318 5.382956 4.860357 8.453787 8.012681 6.458450 7.873398 6.419517 2.462669 5.818035 9.993594 10.791057 5.365481 12.522728 13.142194 9.180356 0.000000 7.579947 9.501894 9.013921 2.157604 0.993435 13.243969 7.159736 7.458677 7.162811 7.862891 6.153999 7.846054 7.395963 4.664107 9.224748 8.564631 3.853829 4.403262 9.784383 10.164585 2.453741 3.247414 1.958459 11.125007 11.468591 11.902310 7.195273 8.950244 6.575144 6.461703 7.758924 7.076388 7.262213 8.230282 6.550697 4.556999 5.361035 9.270907 9.990453 3.614275 11.677141 12.232665 10.379658 3.116601 0.000000 7.600343 9.818288 11.638076 14.180280 12.930570 0.989308 9.118056 8.208958 10.134187 7.083526 11.478040 6.229704 7.871171 11.539519 4.724023 10.567267 12.640525 10.771897 4.423783 3.940836 12.999945 11.196223 12.325748 3.245650 2.539107 1.987143 9.801307 6.549304 12.196376 11.938588 6.534395 6.767202 9.378085 8.058107 8.751814 13.328248 9.967870 5.385849 4.658651 10.793079 3.569174 2.383159 10.317459 14.714680 13.755352 0.000000 0.2717654 0.0913513 0.0751343 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= 281 281 282 283 284 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 19306 NPrTT= 99396 LenC2= 15389 LenP2D= 47148. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 4.99D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 276 276 276 277 278 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1256.65357521770 -1256.60796811784 0.045607099860 -1256.98833640258 -0.380368284741 -1256.94440043203 0.043935970557 -1257.16726041793 -0.222859985901 -1257.19315014119 -0.025889723264 -1257.19456521807 -0.001415076884 -1257.19503755900 -0.000472340925 -1257.19506492387 -0.000027364871 -1257.19513009869 -0.000065174819 -1257.19513070393 -0.000000605246 -1257.19513035416 0.000000349773 -1257.19513575551 -0.000005401344 -1257.19513605811 -0.000000302603 -1257.19513607237 -0.000000014260 -1257.19513607278 -0.000000000415 -1257.19513607287 -0.000000000086 -1257.19513607297 -0.000000000095 -1257.19513607 18 1.252408264846e+03 -7.511267492825e+03 2.716309344629e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 402653184 MDV= 402467883 LenX= 402467883 LenY= 402377442 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. 7.87045746e-01 -8.81649029e-01 -2.63402285e+00 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 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004901526 0.007310356 0.067052609 0.007256027 -0.010799642 -0.029373414 -0.031180765 0.052826225 0.037752863 0.019706049 -0.011537789 -0.012965807 0.018847738 -0.020564797 0.000659711 -0.026063570 0.006048190 0.005472813 0.006875770 -0.004723017 0.006721746 -0.003448110 0.005250347 -0.003774808 -0.010514473 0.009292758 0.010139521 0.002754144 -0.000071131 -0.008482495 0.007678160 0.009328856 -0.006383300 0.004957495 -0.006302539 0.009150200 0.001010275 0.005396333 -0.065269622 -0.001106426 0.004595302 -0.007963832 0.008660129 -0.004380397 0.004965582 0.023024116 -0.038514390 -0.011072029 -0.003373959 -0.000429279 0.005807595 -0.007518626 0.004213479 0.009265986 0.008806416 0.006418263 0.005082915 -0.000438979 -0.004132639 -0.004266072 -0.007416740 -0.000351801 0.011762490 -0.002227796 0.001144209 0.002730641 -0.006482246 0.008365230 -0.002272527 -0.003161637 0.000178450 -0.000408801 0.001365059 0.000750733 -0.000198909 0.002309608 0.003601334 0.002530170 0.000432466 -0.003647960 -0.020253938 0.009505178 -0.003748888 0.006348879 -0.004475315 0.000469365 -0.000590550 -0.001829750 -0.001528229 0.004057635 -0.001080981 0.001675237 -0.005082563 -0.000816539 0.002594683 -0.005566512 -0.003376843 -0.005089209 0.000748832 -0.004743377 -0.005796750 -0.009921095 0.010292465 0.001102827 0.006739272 0.001581060 0.003019070 -0.007115649 0.000832252 -0.000397844 -0.000600610 -0.000843592 -0.002248079 -0.000856389 0.002345749 -0.004126721 -0.002547283 0.000463109 -0.001858964 0.001550323 -0.002300454 0.002183199 0.002000487 -0.007519755 -0.004351668 -0.003292557 -0.000062143 -0.000564368 0.004778389 0.001218580 -0.002156921 0.000762979 -0.004294334 0.002114864 0.002625176 -0.000743908 -0.000556289 -0.000448049 0.067052609 0.012785542 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1257.21914637445 -1257.21919053765 -0.000044163197 -1257.21919069287 -0.000000155227 -1257.21919071426 -0.000000021390 -1257.21919083501 -0.000000120749 -1257.21919084286 -0.000000007848 -1257.21919084328 -0.000000000419 -1257.21919084336 -0.000000000079 -1257.21919084333 0.000000000025 -1257.21919084 9 1.251318379760e+03 -7.392725824497e+03 2.657625322803e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 402653184 MDV= 402467883 LenX= 402467883 LenY= 402377442 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.821808 -18.811326 -18.786950 -18.786224 -18.776097 -18.734907 -14.023104 -14.001429 -10.046647 -9.997630 -9.973535 -9.966369 -9.965750 -9.960449 -9.948759 -9.919415 -9.917542 -9.915277 -9.904713 -9.904164 -9.903643 -9.903224 -9.901207 -9.899770 -9.894409 -9.890684 -1.028434 -0.990342 -0.962765 -0.960591 -0.947918 -0.946503 -0.855504 -0.823749 -0.782668 -0.769878 -0.728476 -0.701377 -0.685680 -0.678109 -0.670955 -0.645825 -0.620773 -0.593903 -0.584719 -0.562086 -0.553383 -0.537531 -0.531130 -0.522699 -0.506424 -0.493030 -0.483971 -0.480584 -0.470482 -0.441686 -0.437663 -0.429619 -0.424782 -0.423353 -0.408924 -0.404869 -0.395586 -0.390961 -0.389655 -0.384311 -0.383683 -0.371884 -0.369100 -0.365372 -0.354653 -0.351970 -0.348100 -0.344870 -0.341198 -0.330491 -0.326768 -0.320512 -0.314772 -0.313160 -0.305274 -0.298695 -0.297370 -0.284922 -0.284638 -0.279821 -0.277801 -0.252853 -0.223954 -0.220354 -0.218336 -0.214014 -0.202831 -0.186280 -0.183564 -0.061993 -0.037458 -0.033382 -0.027794 -0.023341 -0.018647 0.006836 0.028431 0.036885 0.050581 0.063251 0.088487 0.091599 0.093228 0.097998 0.100409 0.103358 0.107949 0.108858 0.111725 0.120598 0.129791 0.136333 0.142384 0.150599 0.152220 0.156305 0.158514 0.162227 0.166335 0.171767 0.174209 0.181738 0.187354 0.191878 0.194116 0.203077 0.205714 0.220066 0.225693 0.231690 0.236546 0.245239 0.250500 0.257357 0.263974 0.271738 0.277813 0.288006 0.291095 0.300004 0.303381 0.306207 0.309848 0.312534 0.323350 0.328531 0.330836 0.337120 0.338801 0.343069 0.352197 0.358028 0.359610 0.363861 0.366948 0.373366 0.377332 0.382880 0.385871 0.387770 0.391291 0.402045 0.402164 0.406579 0.409749 0.411319 0.416579 0.424795 0.426015 0.432428 0.436083 0.441934 0.451156 0.453161 0.464609 0.469403 0.486423 0.488072 0.492623 0.501195 0.506494 0.510851 0.514741 0.515629 0.542232 0.545882 0.557633 0.562957 0.576251 0.586301 0.594963 0.601625 0.610394 0.611549 0.626924 0.636588 0.637016 0.645963 0.657267 0.663702 0.672345 0.683277 0.698619 0.707796 0.710690 0.720072 0.727399 0.732380 0.738978 0.759147 0.760039 0.774157 0.776091 0.788310 0.824973 0.832740 0.842318 0.847463 0.861314 0.866840 0.871397 0.875323 0.883220 0.892667 0.916256 0.919955 0.929174 0.931975 0.944926 0.949204 0.960693 0.972784 0.978338 0.984756 1.002903 1.008964 1.020148 1.045435 1.049053 1.059802 1.065392 1.070659 1.081801 1.089127 1.104455 1.120817 1.137184 1.148445 1.176709 1.186279 1.225884 1.276307 1.303077 1.326027 1.346335 1.373347 1.378195 1.408161 1.440888 1.492948 1.508911 1.557901 1.605739 1.687844 1.697525 1.722684 1.747993 1.794870 22.277913 22.304210 22.422444 22.452576 22.529165 22.533670 22.576587 22.583187 22.594821 22.610616 22.636032 22.653292 22.673373 22.682642 22.707964 22.709768 22.784327 22.789397 31.460660 31.546423 41.440786 41.497752 41.522607 41.525601 41.528631 41.596183 29.116072 29.117435 29.117002 29.117043 29.116972 29.117295 22.043758 22.049215 15.956467 15.956945 15.955653 15.957390 15.955759 15.957492 15.958623 15.956021 15.956141 15.953980 15.954523 15.954987 15.955678 15.955487 15.954445 15.956295 15.954600 15.954538 2.506737 2.509397 2.581952 2.669889 2.514941 2.755348 2.088767 1.784844 1.575319 1.534978 1.644097 1.592783 1.686610 1.777072 1.602049 1.732828 1.688011 1.668604 1.591281 1.761496 1.512896 1.595441 1.639194 1.560408 1.527702 1.536395 1.444302 1.627772 1.393546 1.520369 1.468367 1.387723 1.691385 1.903971 1.465626 1.492996 1.494925 1.320949 1.582064 1.338259 1.366721 1.343890 1.340871 1.378095 1.761216 1.843765 1.683017 1.875959 1.831357 1.540596 1.691376 1.690497 1.864780 1.877710 1.710983 1.684338 1.890514 1.607765 2.377118 1.451468 1.496012 2.311203 1.850948 1.207193 1.581068 2.014866 2.104989 1.798495 1.711274 2.284093 1.511537 1.353590 2.003886 1.762248 1.651183 1.556145 1.586636 1.465800 1.344123 1.689331 1.407078 1.506819 1.419789 1.385756 1.564390 1.582315 1.457694 1.687150 1.379431 1.446545 1.904515 1.962349 1.453980 1.722746 1.835392 1.584979 1.354752 1.405663 1.528544 1.792899 1.884584 1.768833 1.597958 1.503869 1.991014 1.266173 1.494875 1.524656 1.754729 1.230051 1.196151 1.626981 1.449622 1.870435 1.510996 1.756157 1.818289 1.356237 1.488842 1.310405 1.628272 1.427297 1.517125 1.726881 1.539933 1.660162 1.520962 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1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13249 0.85920 0.96687 0.87167 1.15788 1.19598 1.03093 0.42207 0.42236 0.24414 1.13239 0.85935 0.95761 0.88452 1.11484 1.14974 1.17597 0.34185 0.36445 0.41655 1.13254 0.85914 0.97728 0.85508 1.16505 1.10069 1.10865 0.38452 0.24762 0.39957 1.13226 0.85954 0.93973 0.90218 1.10021 1.22104 1.14381 0.35551 0.46901 0.36856 1.13230 0.85945 0.94808 0.89946 1.10674 1.14008 1.20947 0.31296 0.38576 0.43711 1.13231 0.85944 0.94872 0.89942 1.00254 1.18104 1.26876 0.25369 0.39639 0.49449 1.15913 0.83108 0.82214 0.72670 1.06822 1.02587 1.02983 0.28333 0.22495 0.18679 1.15932 0.83114 0.82977 0.78565 0.98363 1.12049 0.97023 0.24385 0.46137 0.25292 1.17427 0.81408 0.72788 0.59898 0.87489 0.79571 0.95443 0.03904 0.00229 0.17313 1.17439 0.81401 0.73013 0.60577 0.89343 0.86007 0.82854 0.14232 0.08942 0.09836 1.17425 0.81413 0.72069 0.69041 0.84287 0.91917 0.91757 0.11348 0.16991 0.21162 1.17427 0.81411 0.72168 0.70482 0.88955 0.87773 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1.17433 0.81416 0.74381 0.52893 0.91684 0.87893 0.83840 0.15249 0.13294 0.20152 1.17448 0.81406 0.77583 0.32428 0.76767 0.91946 0.83554 -0.01152 -0.00295 0.12196 0.50035 0.21513 0.51052 0.22129 0.50611 0.22667 0.51292 0.27737 0.51400 0.28099 0.50824 0.24545 0.47136 0.17716 0.50016 0.20992 0.49815 0.21263 0.51354 0.26074 0.51363 0.21989 0.50787 0.19223 0.51720 0.25812 0.51098 0.23197 0.51148 0.24006 0.51380 0.27134 0.47201 0.14362 0.47935 0.14924 0.47347 0.14459 0.48597 0.16452 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.303605 -0.397260 -0.230158 -0.491839 -0.431425 -0.436798 -0.358044 -0.638362 -0.154704 -0.236431 -0.574116 -0.586706 0.264838 0.588901 0.468889 0.143640 -0.565936 -0.401549 -0.357078 -0.432086 0.173120 -0.364190 0.138229 -0.352118 -0.382356 0.281192 0.284523 0.268184 0.267211 0.209717 0.205007 0.246314 0.351488 0.289921 0.289216 0.225720 0.266476 0.299895 0.224685 0.257046 0.248462 0.214854 0.384370 0.371411 0.381937 0.349514 0.00000 4.62319198e-01 -1.06181726e+00 -2.72283162e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1751 -2.6989 -6.9207 7.5207 -130.6533 -150.6866 -148.3555 9.0969 -5.5635 3.6587 12.5785 -7.4548 -5.1237 9.0969 -5.5635 3.6587 65.8820 -48.6572 -43.3242 -104.8889 -102.5105 -131.1055 23.5009 27.5156 -32.3462 15.3248 -10565.7395 -3831.5212 -1488.2212 -13.3586 86.8112 -953.1326 571.9152 472.2465 578.6334 -2366.0849 -2467.9155 -774.4352 198.6163 220.3868 -304.7151 0 -1257.2191908 7.029E-9 1.82E-6 9.3518098,-5.5424845,-3.8093253,6.7632935,-4.13629,2.7201848 C01 [X(C18H20N2O6)] 0.4623192 -1.0618173 -2.7228316 @ -0.000000154 -0.000001203 0.000000383 0.000003410 0.000003050 0.000002350 -0.000000249 -0.000000793 0.000003892 0.000000457 0.000003046 0.000000424 0.000000848 0.000000262 -0.000002227 0.000001330 -0.000002296 0.000000029 0.000003430 0.000005704 0.000003814 0.000003042 0.000000007 -0.000001416 0.000002017 -0.000004859 0.000000966 -0.000003507 0.000002058 0.000004520 0.000001568 0.000000477 0.000002020 -0.000000101 0.000001436 -0.000002393 -0.000001478 -0.000000439 0.000000257 -0.000001015 0.000000380 0.000001048 0.000000843 0.000001235 0.000000904 -0.000010369 0.000003278 -0.000004188 0.000001138 0.000001540 0.000001262 -0.000000491 -0.000000847 -0.000001632 0.000000461 -0.000002036 0.000000160 -0.000001295 -0.000001520 -0.000000648 0.000000753 0.000000632 -0.000002891 0.000001008 -0.000000569 -0.000000292 -0.000000826 -0.000001097 0.000000106 -0.000000468 -0.000002026 0.000000431 0.000002647 -0.000001909 -0.000000992 -0.000000970 0.000000416 0.000001432 0.000000544 0.000002074 -0.000000102 -0.000000220 -0.000000455 0.000000119 -0.000001375 0.000000302 0.000000094 -0.000002027 -0.000000224 -0.000000235 0.000000299 0.000000055 -0.000001416 0.000001253 -0.000000741 -0.000000449 -0.000000195 -0.000001515 -0.000000370 -0.000000777 0.000000226 -0.000001366 0.000000142 -0.000000388 -0.000001202 -0.000000023 0.000001250 -0.000000358 0.000000775 -0.000000817 0.000000605 0.000000045 -0.000000286 -0.000000064 0.000000619 -0.000000344 -0.000001098 0.000000520 -0.000000709 -0.000000637 0.000000399 -0.000001354 0.000000653 0.000000086 -0.000000959 -0.000000308 -0.000001860 0.000000795 0.000001775 -0.000001017 0.000000086 -0.000001830 0.000000228 0.000000378 -0.000001226 0.000000556 -0.000001300 0.000000097 340.2023999999997 AuxInfo=1/0/N:19,20,18,24,25,22,12,11,17,15,14,26,10,9,23,21,13,16,8,7,6,5,4,1,2,3/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,24.1,26.1/rA:46O1OO1OOONNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s9;s10;s1s7s10;s11;s12;s2s3s9;s14;s14;s15;s15;s4s17;s18;s5s21s22;s19;s20;s6s24s25;s9;s10;s11;s11;s12;s12;s7;s8;s8;s17;s18;s19;s20;s22;s24;s25;s2;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000216197 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H20N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.2023999999997 0 1 AuxInfo=1/0/N:19,20,18,24,25,22,12,11,17,15,14,26,10,9,23,21,13,16,8,7,6,5,4,1,2,3/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,24.1,26.1/rA:46O1OO1OOONNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s9;s10;s1s7s10;s11;s12;s2s3s9;s14;s14;s15;s15;s4s17;s18;s5s21s22;s19;s20;s6s24s25;s9;s10;s11;s11;s12;s12;s7;s8;s8;s17;s18;s19;s20;s22;s24;s25;s2;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11852.inp" -scrdir="/scratch/" chk=000216197-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 000216197 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000188 0.000048 0.095087 0.025408 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.415833e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2226.5629122009 300 704 300 95 95 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2023999999997 AuxInfo=1/0/N:19,20,18,24,25,22,12,11,17,15,14,26,10,9,23,21,13,16,8,7,6,5,4,1,2,3/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,24.1,26.1/rA:46O1OO1OOONNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s9;s10;s1s7s10;s11;s12;s2s3s9;s14;s14;s15;s15;s4s17;s18;s5s21s22;s19;s20;s6s24s25;s9;s10;s11;s11;s12;s12;s7;s8;s8;s17;s18;s19;s20;s22;s24;s25;s2;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.986241 0.000000 4.867343 2.318371 0.000000 7.494522 8.483094 7.867066 0.000000 6.793551 9.009713 8.584754 2.704467 0.000000 6.841490 9.113076 10.850462 13.647055 12.395820 0.000000 2.331479 2.684121 3.681273 6.443993 6.612363 8.468969 0.000000 3.654956 4.639496 6.167982 6.948248 6.989916 7.808133 2.638237 0.000000 2.856227 2.450329 2.470690 6.314733 6.634449 9.403009 1.453958 4.066246 0.000000 2.487157 4.366842 5.958848 7.603266 7.233344 6.577121 2.446823 1.486642 3.832147 0.000000 4.056594 3.649767 2.924619 5.036032 5.775643 10.773238 2.516282 4.711426 1.555213 4.839020 0.000000 2.920658 5.798761 7.250765 8.006826 7.129509 5.778019 3.756243 2.587716 5.011602 1.572764 5.929888 0.000000 1.273433 3.472003 4.675590 7.062409 6.719288 7.211809 1.373256 2.474353 2.475914 1.551306 3.634729 2.582430 0.000000 4.163356 4.946793 4.388952 3.785307 4.252942 10.869699 3.065673 4.712505 2.597833 4.893470 1.524574 5.663873 3.833038 0.000000 3.498178 6.354389 7.970046 9.480602 8.453635 4.253474 4.789371 3.816230 5.957045 2.606572 7.083428 1.524687 3.497492 6.957821 0.000000 3.843082 1.396279 1.251192 7.525846 8.086732 9.815058 2.504321 4.959372 1.535901 4.722258 2.514252 6.052525 3.498548 3.910772 6.789846 0.000000 5.474290 6.028477 5.391189 2.505261 3.734296 12.024647 4.188006 5.352528 3.855180 5.838357 2.531289 6.563272 5.013298 1.420982 7.966640 5.023976 0.000000 3.524267 5.461518 5.093003 4.218597 3.727112 10.085539 3.290470 4.761516 3.037985 4.618138 2.588013 5.031973 3.536596 1.417995 6.251043 4.509118 2.438283 0.000000 3.198356 6.137234 7.644733 10.048859 8.947097 3.703393 4.955371 4.699337 5.876537 3.272473 7.155310 2.568332 3.622044 7.172173 1.422930 6.556689 8.343893 6.395764 0.000000 4.904252 7.465636 9.234614 10.475894 9.432083 3.753305 5.999592 4.559864 7.252063 3.639593 8.351891 2.556594 4.786492 8.202192 1.417058 8.029846 9.115611 7.529689 2.436287 0.000000 6.122000 7.286520 6.712338 1.416764 2.446954 12.421205 5.186519 5.958031 5.018535 6.440736 3.831536 6.876311 5.762335 2.452477 8.311624 6.309025 1.405264 2.806194 8.778027 9.394994 0.000000 4.476349 6.835894 6.487670 3.678860 2.435958 10.560710 4.504174 5.438884 4.435026 5.366756 3.882320 5.439648 4.546961 2.465895 6.690829 5.919468 2.823720 1.414012 6.959918 7.869667 2.434914 0.000000 5.713454 7.649318 7.196371 2.377215 1.399358 11.743066 5.331391 6.007179 5.267825 6.242447 4.376570 6.374492 5.577703 2.853596 7.735630 6.701332 2.457502 2.444938 8.160230 8.819615 1.419411 1.406275 0.000000 4.455694 7.071421 8.641478 11.446592 10.266748 2.406338 6.234328 5.958333 7.090249 4.568094 8.439871 3.865845 4.943117 8.527998 2.465563 7.606744 9.729244 7.735807 1.408276 2.819592 10.169760 8.289937 9.518115 0.000000 5.815837 8.262385 10.088473 11.831552 10.700270 2.479753 7.103492 5.854464 8.278520 4.845743 9.487418 3.864538 5.861314 9.421902 2.468831 8.920488 10.408697 8.708137 2.825401 1.414041 10.716071 9.077532 10.098406 2.452559 0.000000 5.625076 8.080208 9.815030 12.268871 11.073895 1.409428 7.197586 6.447926 8.201378 5.218722 9.520024 4.370006 5.919384 9.559721 2.845373 8.726064 10.677719 8.792245 2.441289 2.441256 11.059469 9.257639 10.406193 1.414237 1.414258 0.000000 2.333475 3.027995 2.839274 6.631240 6.552793 9.010787 2.054339 4.585572 1.110718 4.024944 2.190954 4.947067 2.491385 2.862096 5.753950 2.119562 4.260271 2.826053 5.471261 7.126798 5.255895 4.193306 5.243415 6.640178 8.072392 7.854982 0.000000 2.945716 4.141287 6.046817 8.603321 8.326027 6.052891 2.925173 2.090590 4.243954 1.107898 5.437247 2.185739 2.137337 5.734113 2.599726 4.805123 6.727247 5.548145 3.100994 3.465796 7.437585 6.398199 7.301503 4.194318 4.478285 4.773927 4.462201 0.000000 4.687386 3.977685 2.555538 5.429812 6.217871 11.441805 3.426851 5.779995 2.152502 5.800672 1.107112 6.863312 4.477904 2.175519 7.932045 2.640031 3.026986 3.124887 7.855958 9.246069 4.287673 4.370663 4.848293 9.082427 10.321156 10.241679 2.492558 6.335727 0.000000 4.790718 3.677941 3.133108 5.041953 6.224565 11.284174 2.820861 4.663946 2.181443 5.087481 1.108491 6.320949 4.117988 2.163407 7.528454 2.749473 2.647245 3.438876 7.730878 8.706953 4.037144 4.605799 4.853141 9.019816 9.880086 10.013570 3.097960 5.618534 1.768469 0.000000 3.933035 6.538321 8.020285 7.957042 7.118781 6.235021 4.392601 2.577040 5.725603 2.173325 6.471692 1.106346 3.417729 6.078412 2.154387 6.808151 6.779425 5.516957 3.459295 2.616239 6.965753 5.747962 6.491353 4.617846 4.027735 4.840755 5.788925 2.781569 7.475499 6.741050 0.000000 2.588761 6.027850 7.160286 7.428116 6.290430 6.243256 3.768622 3.150654 4.826726 2.189595 5.617181 1.106317 2.579993 5.150449 2.168264 6.036834 6.070973 4.301075 2.840092 3.308061 6.258487 4.568363 5.590219 4.183784 4.522660 4.866799 4.593698 3.011542 6.491108 6.156593 1.785573 0.000000 3.202150 2.934869 4.144123 6.376718 6.819306 8.811256 1.031221 2.082200 2.198348 2.462359 2.881493 3.908521 2.027980 3.402066 5.034521 2.987282 4.246258 3.856546 5.428810 6.088480 5.254164 4.953593 5.568806 6.701677 7.255543 7.515369 3.017992 2.891320 3.886058 2.795115 4.323501 4.111903 0.000000 4.510136 5.169055 6.893255 7.690999 7.810965 7.762990 3.530108 1.024988 4.954642 2.113860 5.614279 3.006172 3.356235 5.673713 4.010883 5.682421 6.219262 5.773542 5.027375 4.455651 6.801078 6.400381 6.893927 6.158006 5.703818 6.443976 5.521019 2.313000 6.679166 5.448571 2.749385 3.788924 2.860596 0.000000 3.942312 5.310808 6.549036 6.132008 6.116686 8.367137 2.982052 1.028017 4.293460 2.111894 4.647837 2.771908 2.869611 4.336127 4.201799 5.399001 4.796133 4.330902 5.167511 4.938132 5.215161 4.795339 5.223947 6.487184 6.311128 6.973344 4.777837 2.972690 5.745649 4.621113 2.548372 3.066247 2.481365 1.694323 0.000000 6.183351 6.061425 5.331918 2.775873 4.617154 12.724961 4.567001 5.713848 4.169821 6.365971 2.721066 7.259224 5.591032 2.185859 8.668366 5.084396 1.099031 3.438010 9.071085 9.783853 2.172374 3.922708 3.450093 10.449667 11.083864 11.378603 4.772043 7.165256 3.110001 2.417307 7.439166 6.887673 4.458336 6.492431 5.229220 0.000000 2.627528 5.025454 4.801045 5.312182 4.593420 9.232418 2.984630 4.680862 2.723548 4.205741 2.830549 4.569159 2.951650 2.189639 5.609534 4.151933 3.440735 1.095207 5.561780 6.958541 3.901046 2.159738 3.423609 6.851740 8.039418 7.987104 2.170254 5.045883 3.298295 3.813449 5.240915 3.813824 3.776561 5.703143 4.435358 4.357885 0.000000 2.312205 5.485458 6.776240 9.484564 8.414822 4.582575 4.330616 4.645064 5.059463 3.162640 6.353452 2.757428 3.022801 6.415257 2.171572 5.751318 7.665903 5.617810 1.095794 3.425198 8.157125 6.280385 7.550328 2.177831 3.921149 3.437855 4.531289 3.136192 6.968890 7.021335 3.812839 2.737554 4.971829 5.165324 5.080451 8.408867 4.699696 0.000000 5.484990 7.902889 9.691837 10.293696 9.327189 4.643478 6.271283 4.413946 7.613955 3.830667 8.583748 2.759900 5.170309 8.344829 2.179060 8.458947 9.115546 7.740694 3.434729 1.097292 9.319291 7.982383 8.789099 3.916823 2.169834 3.431033 7.606438 3.772467 9.548632 8.841533 2.357145 3.569718 6.202970 4.150960 4.680933 9.747158 7.309394 4.335439 0.000000 4.538213 7.430463 7.182633 4.533406 2.653193 10.158749 5.073143 5.855255 5.092268 5.579193 4.774263 5.359180 4.830776 3.460900 6.473871 6.578452 3.917512 2.189612 6.682914 7.623315 3.421611 1.093877 2.156611 7.945563 8.761526 8.898633 4.666303 6.607920 5.228087 5.574269 5.688623 4.361426 5.606162 6.796340 5.225311 5.016453 2.497628 6.032314 7.782375 0.000000 4.764580 7.235589 8.672936 11.999633 10.789394 2.597896 6.672828 6.759000 7.346163 5.316728 8.743919 4.754009 5.432808 8.915347 3.463313 7.740055 10.189451 8.103181 2.187389 3.913703 10.676134 8.714963 10.009746 1.094275 3.435405 2.166281 6.787548 4.917258 9.274282 9.390349 5.596906 4.945872 7.246011 7.027321 7.310236 10.914976 7.137312 2.531283 5.010860 8.344896 0.000000 6.877101 9.192292 11.088306 12.623806 11.493013 2.746418 8.051567 6.580288 9.276447 5.721990 10.458700 4.739150 6.848905 10.370566 3.460385 9.905513 11.297852 9.678195 3.923715 2.183252 11.565001 9.992110 10.952533 3.450252 1.098333 2.186961 9.119165 5.331346 11.324087 10.798908 4.706450 5.435453 8.120773 6.296461 7.014598 11.952997 9.055531 5.019442 2.497964 9.668439 4.342976 0.000000 4.863608 0.996497 2.384810 9.278670 9.908249 9.605509 3.678111 5.548620 3.307240 5.283483 4.377704 6.707939 4.434759 5.769309 7.156364 1.958278 6.809210 6.343089 6.850839 8.222506 8.112903 7.736771 8.533365 7.665418 8.924258 8.665805 3.814550 4.944508 4.525476 4.334290 7.455860 6.970257 3.879281 5.996534 6.255967 6.750847 5.900508 6.209517 8.692516 8.340824 7.740170 9.833915 0.000000 7.922826 8.445163 7.755385 0.986661 3.688539 14.181081 6.616947 7.176251 6.423067 7.942037 5.042896 8.503709 7.394566 4.014178 9.993044 7.493478 2.607350 4.730245 10.566331 10.987149 2.006973 4.428943 3.235344 11.971254 12.352606 12.797532 6.866856 8.883317 5.382956 4.860357 8.453788 8.012681 6.458449 7.873398 6.419516 2.462669 5.818035 9.993594 10.791056 5.365481 12.522728 13.142194 9.180355 0.000000 7.579947 9.501895 9.013921 2.157605 0.993435 13.243970 7.159736 7.458677 7.162812 7.862891 6.153999 7.846055 7.395962 4.664107 9.224748 8.564631 3.853829 4.403263 9.784383 10.164585 2.453741 3.247414 1.958459 11.125007 11.468591 11.902309 7.195273 8.950244 6.575144 6.461704 7.758925 7.076389 7.262213 8.230283 6.550697 4.556999 5.361035 9.270907 9.990453 3.614275 11.677141 12.232664 10.379658 3.116602 0.000000 7.600343 9.818288 11.638075 14.180280 12.930570 0.989308 9.118055 8.208957 10.134186 7.083526 11.478039 6.229704 7.871171 11.539518 4.724023 10.567267 12.640525 10.771897 4.423783 3.940835 12.999945 11.196222 12.325747 3.245650 2.539106 1.987143 9.801307 6.549303 12.196376 11.938588 6.534394 6.767201 9.378085 8.058107 8.751813 13.328248 9.967870 5.385848 4.658651 10.793078 3.569174 2.383159 10.317459 14.714679 13.755352 0.000000 C18H20N2O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2023999999997 AuxInfo=1/0/N:19,20,18,24,25,22,12,11,17,15,14,26,10,9,23,21,13,16,8,7,6,5,4,1,2,3/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,24.1,26.1/rA:46O1OO1OOONNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s9;s10;s1s7s10;s11;s12;s2s3s9;s14;s14;s15;s15;s4s17;s18;s5s21s22;s19;s20;s6s24s25;s9;s10;s11;s11;s12;s12;s7;s8;s8;s17;s18;s19;s20;s22;s24;s25;s2;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2717654 0.0913513 0.0751343 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= 19306 NPrTT= 99396 LenC2= 15389 LenP2D= 47148. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 4.99D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 275 276 278 278 278 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1256.69384123732 -1256.56990079116 0.123940446157 -1256.97501421893 -0.405113427765 -1257.02032938178 -0.045315162857 -1257.20852204162 -0.188192659835 -1257.21651854094 -0.007996499318 -1257.21863912870 -0.002120587766 -1257.21903206465 -0.000392935950 -1257.21910608693 -0.000074022278 -1257.21909145060 0.000014636335 -1257.21909570020 -0.000004249602 -1257.21909288989 0.000002810313 -1257.21909801654 -0.000005126653 -1257.21909832626 -0.000000309722 -1257.21909833359 -0.000000007328 -1257.21909833389 -0.000000000300 -1257.21909833400 -0.000000000111 -1257.21909833402 -0.000000000019 -1257.21909833 18 1.251318816946e+03 -7.392726339939e+03 2.657625512458e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292738 IEndB= 292738 NGot= 402653184 MDV= 402467387 LenX= 402467387 LenY= 402376946 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652420 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= 670000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.95D-14 1.00D-09 XBig12= 4.67D+02 1.01D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.95D-14 1.00D-09 XBig12= 1.60D+02 3.51D+00. 138 vectors produced by pass 2 Test12= 1.95D-14 1.00D-09 XBig12= 5.89D-01 8.27D-02. 138 vectors produced by pass 3 Test12= 1.95D-14 1.00D-09 XBig12= 6.84D-04 2.00D-03. 103 vectors produced by pass 4 Test12= 1.95D-14 1.00D-09 XBig12= 9.06D-08 2.78D-05. 12 vectors produced by pass 5 Test12= 1.95D-14 1.00D-09 XBig12= 6.36D-12 3.38D-07. 3 vectors produced by pass 6 Test12= 1.95D-14 1.00D-09 XBig12= 2.68D-15 4.89D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 670 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.720 4.880 223.696 -24.120 -10.539 175.374 483.037 7.260 403.799 -66.523 -26.886 362.714 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7688.600S 2017-11-22T23:18:19.000+01:00 -18.82182 -18.81132 -18.78695 -18.78623 -18.77610 -18.73491 -14.02308 -14.00144 -10.04665 -9.99761 -9.97353 -9.96637 -9.96574 -9.96044 -9.94876 -9.91940 -9.91754 -9.91527 -9.90470 -9.90416 -9.90365 -9.90323 -9.90119 -9.89977 -9.89441 -9.89069 -1.02844 -0.99034 -0.96277 -0.96059 -0.94792 -0.94650 -0.85550 -0.82375 -0.78264 -0.76988 -0.72847 -0.70138 -0.68568 -0.67811 -0.67095 -0.64582 -0.62077 -0.59390 -0.58471 -0.56209 -0.55338 -0.53753 -0.53113 -0.52270 -0.50641 -0.49303 -0.48398 -0.48058 -0.47048 -0.44168 -0.43766 -0.42962 -0.42478 -0.42336 -0.40892 -0.40487 -0.39558 -0.39096 -0.38965 -0.38431 -0.38368 -0.37188 -0.36910 -0.36537 -0.35465 -0.35197 -0.34810 -0.34487 -0.34120 -0.33049 -0.32677 -0.32051 -0.31477 -0.31316 -0.30527 -0.29870 -0.29737 -0.28492 -0.28464 -0.27982 -0.27781 -0.25285 -0.22396 -0.22036 -0.21834 -0.21401 -0.20283 -0.18628 -0.18357 -0.06199 -0.03746 -0.03338 -0.02778 -0.02334 -0.01865 0.00684 0.02843 0.03688 0.05058 0.06327 0.08849 0.09161 0.09323 0.09800 0.10041 0.10336 0.10795 0.10886 0.11173 0.12060 0.12980 0.13633 0.14238 0.15059 0.15222 0.15630 0.15851 0.16223 0.16633 0.17177 0.17421 0.18175 0.18734 0.19187 0.19410 0.20308 0.20570 0.22006 0.22568 0.23167 0.23653 0.24523 0.25048 0.25737 0.26397 0.27175 0.27782 0.28804 0.29109 0.30004 0.30339 0.30622 0.30985 0.31253 0.32333 0.32852 0.33082 0.33711 0.33878 0.34306 0.35219 0.35801 0.35963 0.36385 0.36695 0.37334 0.37733 0.38289 0.38588 0.38778 0.39131 0.40204 0.40214 0.40656 0.40979 0.41137 0.41662 0.42482 0.42602 0.43244 0.43609 0.44191 0.45118 0.45317 0.46460 0.46940 0.48640 0.48807 0.49260 0.50119 0.50651 0.51085 0.51474 0.51562 0.54223 0.54588 0.55764 0.56298 0.57624 0.58631 0.59498 0.60165 0.61040 0.61154 0.62694 0.63659 0.63704 0.64596 0.65728 0.66372 0.67235 0.68325 0.69862 0.70780 0.71070 0.72007 0.72739 0.73236 0.73898 0.75913 0.76005 0.77416 0.77609 0.78832 0.82498 0.83275 0.84233 0.84747 0.86131 0.86683 0.87140 0.87533 0.88322 0.89267 0.91626 0.91996 0.92917 0.93197 0.94493 0.94921 0.96070 0.97279 0.97835 0.98476 1.00291 1.00896 1.02015 1.04545 1.04903 1.05979 1.06539 1.07066 1.08179 1.08910 1.10445 1.12078 1.13718 1.14844 1.17670 1.18627 1.22589 1.27632 1.30306 1.32602 1.34631 1.37334 1.37818 1.40816 1.44088 1.49295 1.50891 1.55793 1.60574 1.68783 1.69752 1.72268 1.74798 1.79487 22.27792 22.30421 22.42245 22.45259 22.52917 22.53368 22.57660 22.58318 22.59482 22.61062 22.63604 22.65329 22.67338 22.68265 22.70797 22.70977 22.78434 22.78939 31.46065 31.54644 41.44078 41.49775 41.52260 41.52559 41.52863 41.59618 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.303646 -0.397272 -0.230143 -0.491841 -0.431384 -0.436813 -0.358150 -0.638349 -0.154761 -0.236487 -0.574215 -0.586763 0.265147 0.589085 0.469043 0.143617 -0.565900 -0.401418 -0.357142 -0.432126 0.173114 -0.364172 0.138033 -0.352088 -0.382414 0.281302 0.284528 0.268153 0.267213 0.209714 0.205002 0.246307 0.351473 0.289937 0.289220 0.225727 0.266375 0.299852 0.224696 0.257005 0.248440 0.214844 0.384381 0.371414 0.381946 0.349518 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 O O N N C C C C C C C C C C C C C C C C C C -0.303646 -0.012891 -0.230143 -0.120427 -0.049438 -0.087295 -0.006677 -0.059191 0.129767 0.031665 -0.097289 -0.135454 0.265147 0.589085 0.469043 0.143617 -0.340173 -0.135043 -0.057290 -0.207431 0.173114 -0.107167 0.138033 -0.103648 -0.167569 0.281302 0.00000 -5.38015017e-01 1.51034016e-03 2.90945330e+00 2.91719750e+02 4.88022566e+00 2.23696194e+02 -2.41195109e+01 -1.05388284e+01 1.75374303e+02 -7.4018 -3.6888 0.0008 0.0010 0.0011 3.4003 9.7515 12.1074 19.5151 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.7206 11.8209 19.4842 25.2187 31.0311 44.4113 55.6559 60.5817 84.4104 90.1800 118.2666 134.2237 171.3737 184.7321 208.6141 220.3749 244.8257 264.4175 276.7894 279.6912 285.9575 317.9319 334.0160 336.1269 354.2663 360.4334 373.1900 398.1800 408.1645 414.4825 430.2678 435.2630 478.0353 482.6115 495.5446 519.9593 533.3507 544.8651 557.4657 574.1962 586.7187 594.8288 628.3299 636.9785 682.6642 698.1045 708.4438 724.0072 735.6069 742.4251 768.1180 770.2280 800.2262 809.5965 812.2363 829.0286 832.5510 847.4661 854.4930 886.4576 903.3623 912.0801 931.9762 938.6434 950.4536 996.8140 1005.6751 1025.2269 1043.9182 1073.1897 1079.3297 1083.7701 1107.7551 1130.7320 1137.9149 1142.1961 1150.8222 1162.8627 1181.0546 1181.1533 1183.8991 1194.1738 1211.8629 1220.4715 1236.2865 1244.3862 1272.2939 1280.0695 1292.0935 1307.3804 1309.1920 1312.2260 1327.2464 1331.4120 1357.1102 1360.8474 1390.4675 1410.0383 1426.0108 1436.3437 1453.2363 1459.5945 1478.1168 1503.2950 1524.1607 1594.2083 1606.1886 1615.6729 1625.5237 1627.9964 1642.7534 1646.3521 2972.6947 2981.9375 2988.7566 3005.5340 3032.5063 3050.0735 3102.8678 3104.5981 3129.9849 3138.1554 3140.4570 3167.3917 3170.7254 3403.5178 3435.9993 3506.5404 3528.2433 3564.6712 3580.3915 3621.8767 6.7655 5.4744 8.1047 5.3961 5.0610 4.5477 6.1036 6.2062 6.6107 6.6487 5.8772 5.3878 5.0143 5.1235 6.5180 5.0877 4.6834 1.1087 2.0663 4.8129 3.6028 3.3542 3.0215 4.5228 1.1176 2.5262 3.3750 3.1689 3.4666 3.0091 5.2551 2.9536 4.6733 1.1091 3.6820 4.8386 4.5318 4.3791 4.0023 4.9753 2.8860 3.1700 2.0300 6.4870 2.5419 2.9047 3.8097 3.9105 5.3452 1.7779 4.9662 4.3470 1.4692 1.2037 1.3279 4.1599 1.4419 2.5450 1.8375 2.6103 3.5499 1.6870 2.6521 1.8473 1.3925 1.3228 2.8472 3.4947 2.8378 2.3679 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