Gaussian 09 GINC-KIMIK2023 CBGUSER 000289964 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 196.15989999999994 0 1 AuxInfo=1/0/N:14,12,15,16,11,13,10,7,5,3,8,6,4,9,2,1/E:(3,4)/CRV:6.3,11.3/rA:42OCCCCCCC3CCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4s5;s2;s1s4;s6;s10;s6;s8s11;s8;s9;s9;s3;s3;s4;s5;s5;s6;s7;s7;s10;s10;s11;s11;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21380.inp" -scrdir="/scratch/" chk=000289964.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000289964 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 16 16 9 42 3 5 6 8 4 17 18 7 9 19 7 20 21 10 12 22 23 24 13 14 15 16 11 25 26 13 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 1.4481 0.9718 1.5621 1.5549 1.5612 1.5254 1.5438 1.1078 1.0999 1.5429 1.5501 1.1149 1.5338 1.1046 1.1012 1.542 1.5345 1.1178 1.1082 1.0998 1.3419 1.498 1.5339 1.5345 1.5345 1.1046 1.1067 1.4979 1.1104 1.1084 1.0944 1.0971 1.0946 1.0883 1.0966 1.0952 1.1078 1.0938 1.0945 1.0974 1.097 1.0939 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 9 3 3 3 5 5 6 2 2 2 4 4 17 3 3 3 7 7 9 2 2 2 7 7 20 2 2 2 10 10 12 4 4 4 5 5 23 2 2 13 1 1 1 4 4 15 6 6 6 11 11 25 10 10 10 13 13 27 6 6 6 29 29 30 8 8 11 8 8 8 33 33 34 9 9 9 36 36 37 9 9 9 39 39 40 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 42 5 6 8 6 8 8 4 17 18 17 18 18 7 9 19 9 19 19 7 20 21 20 21 21 10 12 22 12 22 22 5 23 24 23 24 24 13 14 14 4 15 16 15 16 16 11 25 26 25 26 26 13 27 28 27 28 28 29 30 31 30 31 31 11 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 111.1323 105.1391 110.5729 107.6689 110.0233 112.4742 110.795 108.2142 109.8441 111.7048 110.2364 110.7579 106.085 105.818 112.9639 108.9784 112.488 109.0688 107.448 106.9862 110.5609 111.5832 109.8292 111.9083 106.013 110.0179 112.3053 107.8335 110.4576 108.1769 107.9051 105.6734 109.9636 111.9022 110.4863 111.9347 106.9249 122.7074 116.8582 120.3276 104.7793 108.6084 108.3091 112.176 112.0485 110.631 111.5618 110.0567 109.4766 110.0626 109.489 106.0399 112.6275 109.8593 109.6563 108.8688 109.754 105.8472 111.8085 111.1363 111.2559 107.5146 107.461 107.4489 124.5812 121.1826 114.2346 111.4687 112.8223 110.5149 107.4956 107.1883 107.0783 112.1454 111.5804 110.8598 107.379 107.1097 107.5224 110.8146 112.0859 111.6407 107.065 107.615 107.379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 42 42 42 5 5 5 6 6 6 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 5 5 5 8 8 8 3 3 5 5 6 6 2 2 2 17 17 17 18 18 18 3 3 3 9 9 9 19 19 19 3 3 3 7 7 7 19 19 19 2 2 2 20 20 20 21 21 21 2 2 2 12 12 12 22 22 22 2 2 2 10 10 10 22 22 22 2 2 14 14 2 2 2 13 13 13 1 1 1 4 4 4 16 16 16 1 1 1 4 4 4 15 15 15 6 6 6 25 25 25 26 26 26 10 10 27 27 28 28 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 4 15 16 4 17 18 4 17 18 4 17 18 7 20 21 7 20 21 7 20 21 10 12 22 10 12 22 10 12 22 13 14 13 14 13 14 7 9 19 7 9 19 7 9 19 5 23 24 5 23 24 5 23 24 1 15 16 1 15 16 1 15 16 4 23 24 4 23 24 4 23 24 11 25 26 11 25 26 11 25 26 29 30 31 29 30 31 29 30 31 11 32 11 32 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 13 27 28 13 27 28 13 27 28 8 32 8 32 8 32 -178.2873 -58.2388 61.9614 -2.5404 -122.9303 119.6386 -121.2535 118.3566 0.9255 117.5788 -2.8111 -120.2422 19.273 -100.2914 141.9839 138.3544 18.79 -98.9347 -97.6116 142.8239 25.0993 -71.1279 165.3999 46.6454 173.1704 49.6983 -69.0562 48.168 -75.3041 165.9414 100.8229 -75.4274 -143.8112 39.9386 -20.2058 163.544 -14.9105 -138.4017 102.2519 105.2342 -18.2569 -137.6034 -137.6677 98.8411 -20.5054 26.8048 -92.4478 148.8755 150.5955 31.3429 -87.3338 -90.2967 150.4507 31.7739 60.6759 -56.9642 177.894 -59.0479 -176.688 58.1703 -179.0978 63.2621 -61.8796 -28.8322 90.0742 -150.882 91.2023 -149.8914 -30.8475 -151.3404 -32.434 86.6098 -60.5775 176.9469 60.7717 63.9669 -58.5087 -174.6838 -178.138 59.3864 -56.7888 -69.3839 50.7632 170.455 167.3902 -72.4627 47.2291 49.3285 169.4756 -70.8326 2.1273 -178.3571 178.2514 -2.2329 -72.9377 165.9991 46.1538 110.7176 -10.3456 -130.1909 68.7704 -170.7145 -50.8992 -175.8946 -55.3795 64.4358 -49.9772 70.5378 -169.6469 49.9621 -69.58 169.9042 -65.1201 175.3379 54.822 168.8912 49.3491 -71.1667 41.7482 -79.7909 164.2761 164.2204 42.6813 -73.2516 -79.5939 158.867 42.9341 -12.7771 167.6773 109.3229 -70.2226 -135.2502 45.2042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 11026 NPrTT= 54370 LenC2= 10402 LenP2D= 34449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.00D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00287 0.00312 0.00328 0.00396 0.00511 0.00576 0.00735 0.00965 0.01046 0.01109 0.01240 0.01707 0.01899 0.02370 0.03134 0.03330 0.03897 0.04054 0.04207 0.04218 0.04341 0.04495 0.04808 0.04928 0.05010 0.05065 0.05286 0.05393 0.05459 0.05503 0.05518 0.05537 0.05544 0.05570 0.05736 0.05919 0.06009 0.06057 0.06515 0.06783 0.07079 0.07172 0.07306 0.07440 0.07636 0.07910 0.08097 0.08984 0.09370 0.09946 0.10281 0.10676 0.12251 0.13901 0.15019 0.15525 0.15872 0.15904 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16012 0.16061 0.16111 0.16185 0.16222 0.16492 0.16545 0.17071 0.19401 0.19434 0.21910 0.24583 0.25650 0.26463 0.26854 0.27293 0.27606 0.27822 0.28410 0.28751 0.28868 0.29098 0.29633 0.29932 0.31633 0.31796 0.32050 0.32112 0.32547 0.32667 0.32771 0.32850 0.32966 0.33087 0.33180 0.33268 0.33556 0.33575 0.33700 0.33789 0.34027 0.34035 0.34065 0.34153 0.34242 0.34306 0.34313 0.34348 0.34369 0.34480 0.34773 0.34962 0.37311 0.52327 0.54514 RFO step: Lambda=-5.95856384D-08. 1 2 0.00089432 0.00000037 0.00000036 0.00000027 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 2.82302 1.87251 2.99922 2.97259 2.96847 2.91856 2.94521 2.08574 2.08966 2.93259 2.93521 2.09962 2.91824 2.09472 2.08735 2.93063 2.92956 2.10131 2.08542 2.08962 2.57947 2.87437 2.92172 2.92090 2.92029 2.09359 2.09306 2.86581 2.09980 2.09554 2.08671 2.08751 2.09143 2.07984 2.09201 2.08737 2.09298 2.09343 2.08991 2.08442 2.08422 2.09296 2.08993 1.89041 1.79806 1.93935 1.90169 1.92427 1.97641 1.92113 1.88634 1.92271 1.92869 1.90233 1.95008 1.87378 1.81406 1.98945 1.90375 2.00390 1.89071 1.85924 1.86629 1.89149 1.97194 1.88951 1.97694 1.86491 1.92650 1.97726 1.86216 1.92594 1.88844 1.87983 1.80082 1.90577 1.96935 1.94855 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0.00010 0.00025 0.00053 -0.00150 -0.00123 -0.00132 -0.00192 -0.00166 -0.00175 0.00041 0.00034 0.00049 0.00045 0.00038 0.00052 0.00028 0.00021 0.00036 -0.00012 -0.00005 0.00012 -0.00017 -0.00009 0.00007 0.00003 0.00011 0.00027 0.00057 0.00048 0.00042 0.00060 0.00051 0.00045 0.00060 0.00051 0.00045 -0.00042 -0.00070 -0.00043 -0.00071 -0.00033 -0.00060 2.82298 1.87253 2.99921 2.97283 2.96858 2.91863 2.94516 2.08570 2.08960 2.93260 2.93540 2.09960 2.91829 2.09465 2.08733 2.93068 2.92963 2.10132 2.08541 2.08959 2.57950 2.87448 2.92183 2.92095 2.92031 2.09355 2.09305 2.86583 2.09975 2.09555 2.08669 2.08750 2.09142 2.07984 2.09202 2.08738 2.09293 2.09340 2.08991 2.08439 2.08416 2.09296 2.08993 1.89053 1.79798 1.93939 1.90183 1.92425 1.97629 1.92116 1.88640 1.92278 1.92878 1.90197 1.95028 1.87373 1.81390 1.98949 1.90385 2.00392 1.89068 1.85928 1.86626 1.89143 1.97190 1.88956 1.97695 1.86498 1.92651 1.97735 1.86216 1.92584 1.88845 1.87982 1.80080 1.90564 1.96943 1.94850 1.95406 1.88531 2.12909 2.06073 2.09117 1.83601 1.90232 1.90011 1.94422 1.94616 1.93175 1.93676 1.92079 1.91069 1.92438 1.90288 1.86691 1.94878 1.92314 1.92099 1.91395 1.91383 1.84008 1.95385 1.94260 1.92483 1.87786 1.87603 1.88585 2.18630 2.06525 2.03162 1.95680 1.93369 1.94033 1.88066 1.86289 1.88614 1.93485 1.93799 1.92922 1.87813 1.88910 1.89281 1.92694 1.93462 1.93961 1.88906 1.89261 1.87931 -3.11592 -1.02927 1.07945 0.02740 -2.04897 2.16651 -2.03284 2.17398 0.10627 2.13057 0.05420 -2.01351 0.38302 -1.65035 2.56967 2.45386 0.42048 -1.64268 -1.66834 2.58147 0.51831 -1.24648 2.86704 0.80150 3.05454 0.88487 -1.18067 0.86196 -1.30771 2.90993 1.79120 -1.27895 -2.50232 0.71071 -0.33964 2.87339 -0.42014 -2.61419 1.59362 1.66939 -0.52466 -2.60004 -2.54605 1.54309 -0.53229 0.64871 -1.42560 2.76093 2.83355 0.75925 -1.33741 -1.37434 2.83454 0.73788 1.02884 -1.02973 3.08577 -1.06101 -3.11958 0.99591 3.12939 1.07082 -1.09687 -0.65160 1.39269 -2.77424 1.38302 -2.85587 -0.73962 -2.83519 -0.79090 1.32536 -1.10297 3.04534 0.99817 1.09598 -1.03889 -3.08606 -3.13464 1.01367 -1.03350 -1.10378 0.99860 3.09151 3.00937 -1.17143 0.92148 0.95150 3.05388 -1.13639 0.01789 -3.11637 3.08682 -0.04743 -1.07715 3.10424 1.00658 2.13428 0.03248 -2.06518 1.12376 -3.07262 -0.97107 -3.14126 -1.05445 1.04710 -0.96547 1.12135 -3.06029 0.92581 -1.16732 3.02665 -1.09213 3.09792 1.00871 3.01636 0.92323 -1.16598 0.75058 -1.38083 2.88033 2.88336 0.75195 -1.27007 -1.35519 2.79659 0.77456 -0.22238 2.91200 1.91430 -1.23450 -2.35625 0.77813 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000010 0.003669 0.000894 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.454893e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 16 16 9 42 3 5 6 8 4 17 18 7 9 19 7 20 21 10 12 22 23 24 13 14 15 16 11 25 26 13 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 1.4939 0.9909 1.5871 1.573 1.5708 1.5444 1.5585 1.1037 1.1058 1.5519 1.5532 1.1111 1.5443 1.1085 1.1046 1.5508 1.5503 1.112 1.1036 1.1058 1.365 1.521 1.5461 1.5457 1.5454 1.1079 1.1076 1.5165 1.1112 1.1089 1.1042 1.1047 1.1067 1.1006 1.107 1.1046 1.1076 1.1078 1.1059 1.103 1.1029 1.1075 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 9 3 3 3 5 5 6 2 2 2 4 4 17 3 3 3 7 7 9 2 2 2 7 7 20 2 2 2 10 10 12 4 4 4 5 5 23 2 2 13 1 1 1 4 4 15 6 6 6 11 11 25 10 10 10 13 13 27 6 6 6 29 29 30 8 8 11 8 8 8 33 33 34 9 9 9 36 36 37 9 9 9 39 39 40 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 42 5 6 8 6 8 8 4 17 18 17 18 18 7 9 19 9 19 19 7 20 21 20 21 21 10 12 22 12 22 22 5 23 24 23 24 24 13 14 14 4 15 16 15 16 16 11 25 26 25 26 26 13 27 28 27 28 28 29 30 31 30 31 31 11 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 108.3125 103.0211 111.1165 108.9586 110.2523 113.2398 110.0729 108.0793 110.1631 110.506 108.9958 111.7316 107.3595 103.9381 113.9873 109.0769 114.815 108.3299 106.5265 106.9306 108.3742 112.984 108.2608 113.2703 106.8513 110.3805 113.2888 106.6937 110.348 108.1997 107.7064 103.1794 109.1925 112.8353 111.6436 111.9569 108.0164 121.9819 118.0807 119.8098 105.1964 108.9861 108.8619 111.3991 111.5063 110.6905 110.968 110.0507 109.4728 110.2606 109.0326 106.9625 111.6664 110.1883 110.0622 109.6518 109.6572 105.4269 111.9457 111.3012 110.2871 107.5929 107.4919 108.0496 125.2659 118.3356 116.3974 112.1247 110.7924 111.1604 107.7614 106.7299 108.0701 110.865 111.0385 110.5332 107.609 108.2393 108.445 110.3982 110.8563 111.133 108.2369 108.4309 107.6775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 42 42 42 5 5 5 6 6 6 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 5 5 5 8 8 8 3 3 5 5 6 6 2 2 2 17 17 17 18 18 18 3 3 3 9 9 9 19 19 19 3 3 3 7 7 7 19 19 19 2 2 2 20 20 20 21 21 21 2 2 2 12 12 12 22 22 22 2 2 2 10 10 10 22 22 22 2 2 14 14 2 2 2 13 13 13 1 1 1 4 4 4 16 16 16 1 1 1 4 4 4 15 15 15 6 6 6 25 25 25 26 26 26 10 10 27 27 28 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 9 9 9 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 13 13 13 13 13 4 15 16 4 17 18 4 17 18 4 17 18 7 20 21 7 20 21 7 20 21 10 12 22 10 12 22 10 12 22 13 14 13 14 13 14 7 9 19 7 9 19 7 9 19 5 23 24 5 23 24 5 23 24 1 15 16 1 15 16 1 15 16 4 23 24 4 23 24 4 23 24 11 25 26 11 25 26 11 25 26 29 30 31 29 30 31 29 30 31 11 32 11 32 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 13 27 28 13 27 28 13 27 28 8 32 8 32 8 -178.4938 -58.9369 61.8865 1.5309 -117.4572 124.074 -116.5148 124.497 6.0282 122.0394 3.0512 -115.4176 21.9688 -94.5342 147.2571 140.6194 24.1164 -94.0923 -95.5611 147.9359 29.7272 -71.3766 164.3074 45.9628 175.049 50.733 -67.6116 49.415 -74.901 166.7544 102.5837 -73.2983 -143.4132 40.7048 -19.4956 164.6225 -24.0317 -149.7449 91.3525 95.6946 -30.0186 -148.9212 -145.822 88.4648 -30.4379 37.1422 -81.7141 158.1589 162.328 43.4717 -76.6553 -78.7687 162.375 42.248 58.9551 -58.984 176.8014 -60.7941 -178.7332 57.0523 179.2981 61.359 -62.8556 -37.332 79.808 -158.9438 79.2462 -163.6138 -42.3656 -162.447 -45.3069 75.9413 -63.1867 174.4936 57.2058 62.8015 -59.5182 -176.806 -179.5922 58.0882 -59.1996 -63.2062 57.2488 177.1618 172.4601 -67.0849 52.8281 54.55 175.0051 -65.0819 1.0351 -178.5605 176.8476 -2.748 -61.6303 177.9309 57.7483 122.3952 1.9564 -118.2262 64.363 -176.0673 -55.6661 -180.0068 -60.437 59.9642 -55.3333 64.2365 -175.3623 53.0519 -66.88 173.4077 -62.5648 177.5033 57.791 172.8227 52.8908 -66.8215 42.9724 -79.1433 165.0069 165.1699 43.0542 -72.7955 -77.681 160.2033 44.3536 -12.7171 166.8855 109.7065 -70.6909 -134.9844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.15989999999994 AuxInfo=1/0/N:14,12,15,16,11,13,10,7,5,3,8,6,4,9,2,1/E:(3,4)/CRV:6.3,11.3/rA:42OCCCCCCC3CCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4s5;s2;s1s4;s6;s10;s6;s8s11;s8;s9;s9;s3;s3;s4;s5;s5;s6;s7;s7;s10;s10;s11;s11;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.816333 0.000000 2.896756 1.562080 0.000000 2.375968 2.516104 1.543755 0.000000 3.931517 1.554876 2.475153 2.451816 0.000000 5.266894 1.561157 2.567330 3.638033 2.552871 0.000000 2.870188 2.482628 2.462129 1.542864 1.533754 3.735983 0.000000 3.928780 1.525385 2.492652 3.538964 2.560811 2.540650 3.372511 0.000000 1.448119 3.789333 2.579412 1.550132 3.797417 5.031563 2.571555 4.421426 0.000000 5.814122 2.542286 3.134635 4.545933 3.912603 1.542032 4.946250 2.880391 5.708435 0.000000 6.022654 3.017119 3.829681 5.278363 4.387920 2.543927 5.472624 2.515211 6.277419 1.534451 0.000000 6.361983 2.571043 3.927074 4.764732 2.937244 1.534477 4.412817 3.198686 6.220298 2.527158 3.046993 0.000000 5.003774 2.517861 3.397770 4.690087 3.748496 2.859805 4.683372 1.341907 5.529108 2.523294 1.497938 3.378314 0.000000 3.351144 2.575932 3.187905 3.743606 2.954059 3.905735 3.290350 1.497987 4.241173 4.369110 3.882553 4.420321 2.464693 0.000000 2.422310 4.552692 3.049146 2.559457 4.942254 5.547987 3.935382 5.164149 1.533920 5.899590 6.565218 6.931396 6.034935 5.208590 0.000000 2.418213 4.957284 3.940577 2.557994 4.535433 6.188281 3.048708 5.664364 1.534468 7.056925 7.671401 7.221862 6.871543 5.292253 2.523130 0.000000 2.465580 2.200489 1.107794 2.189396 3.245653 3.294324 3.099277 2.436852 2.590252 3.469103 3.818074 4.639260 3.189002 2.894601 2.847219 4.095476 0.000000 3.744450 2.218267 1.099906 2.190107 3.233326 2.555623 3.325759 3.250651 3.160620 2.858004 3.886026 4.056958 3.863726 4.180337 3.177627 4.489812 1.764138 0.000000 3.339085 3.116261 2.178418 1.114856 2.948925 3.849000 2.178816 4.385218 2.163830 4.818301 5.808153 4.960944 5.455551 4.775349 2.803170 2.789587 3.008675 2.326018 0.000000 4.830432 2.200986 3.070321 2.959434 1.104650 2.546795 2.173039 3.429297 4.433839 4.071197 4.795759 2.667547 4.451835 4.017904 5.490593 5.026833 4.024270 3.536154 3.057214 0.000000 4.407438 2.211306 3.370751 3.389730 1.101170 3.144673 2.196663 2.624564 4.555010 4.424275 4.579451 3.089577 3.756708 2.712686 5.801464 5.197630 3.941607 4.208575 3.989848 1.761798 0.000000 5.479139 2.180698 2.673688 3.491020 2.844043 1.117767 3.790390 3.476742 4.943087 2.168559 3.495580 2.158393 3.909440 4.736545 5.348630 5.991945 3.602267 2.340115 3.370008 2.514805 3.663333 0.000000 2.395581 2.989594 2.984682 2.185427 2.184095 4.437379 1.108208 3.394012 2.628484 5.511208 5.770247 5.056973 4.730608 2.820431 4.106906 3.014119 3.266266 3.999678 3.054190 3.049110 2.402419 4.687311 0.000000 3.608787 3.414241 3.387866 2.203604 2.195937 4.451238 1.099786 4.408861 3.072271 5.784295 6.424590 4.963373 5.708786 4.298419 4.442740 3.031758 4.110272 4.089763 2.386091 2.383155 2.740327 4.316829 1.774058 0.000000 6.859447 3.506615 4.088531 5.425876 4.726429 2.183200 5.831036 3.929346 6.644587 1.104614 2.176608 2.760949 3.456580 5.426695 6.753124 7.953728 4.500066 3.631188 5.534700 4.673650 5.230335 2.496600 6.484921 6.573811 0.000000 5.406395 2.779518 2.772835 4.245543 4.245447 2.177284 4.976180 3.181383 5.222432 1.106670 2.170793 3.483123 2.937567 4.557552 5.158657 6.640731 2.957444 2.252423 4.485984 4.489913 4.919169 2.471617 5.533077 5.843141 1.766474 0.000000 6.923293 3.657511 4.722272 6.084656 4.809109 2.959548 6.075955 3.154447 7.187139 2.178368 1.110437 2.889865 2.133721 4.446603 7.580400 8.516197 4.820936 4.800410 6.575160 5.090070 4.825793 3.929780 6.383836 6.958564 2.412674 3.068265 0.000000 6.458802 3.903211 4.414850 5.933662 5.361938 3.485516 6.311603 3.299219 6.765528 2.174241 1.108407 4.107308 2.143527 4.530960 6.842916 8.233250 4.195716 4.349010 6.469248 5.812494 5.596894 4.310020 6.557258 7.304161 2.601686 2.401225 1.770266 0.000000 6.483194 2.916153 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6.292575 7.348472 5.632853 3.190382 2.712148 3.877519 1.791877 1.787083 0.000000 0.990890 5.014904 3.838684 3.293241 5.123634 6.387290 3.883347 5.216289 2.035616 6.850343 7.186880 7.601875 6.245256 4.668802 2.632677 2.653339 3.264799 4.478659 4.137600 5.863673 5.740090 6.451619 3.388773 4.400049 7.845014 6.257170 8.151558 7.523324 7.671706 7.785141 8.527032 6.644424 5.047223 5.303378 3.592477 2.510974 3.665879 2.940232 2.939568 2.555542 3.690274 0.000000 0.9445472 0.3188142 0.3132893 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= 211 211 211 211 211 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 11026 NPrTT= 54370 LenC2= 10370 LenP2D= 34146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.02D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 211 211 211 211 211 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -661.026490214849 -661.146952795491 -0.120462580642 -661.467149802917 -0.320197007426 -661.474240390944 -0.007090588027 -661.483351912524 -0.009111521580 -661.484330839819 -0.000978927295 -661.484368911327 -0.000038071508 -661.484373297910 -0.000004386583 -661.484158609686 0.000214688223 -661.484159412552 -0.000000802866 -661.484159401678 0.000000010874 -661.484159447268 -0.000000045589 -661.484159448414 -0.000000001146 -661.484159449059 -0.000000000646 -661.484159449117 -0.000000000058 -661.484159449093 0.000000000024 -661.484159449 16 6.585561153942e+02 -4.022988623341e+03 1.460465850548e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882033. IVT= 156010 IEndB= 156010 NGot= 939524096 MDV= 684473756 LenX= 684473756 LenY= 684428371 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.17452317e-01 2.57657816e-01 2.58487109e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017621934 -0.016460909 -0.005432255 -0.006274329 0.007369712 0.002156069 0.004108198 -0.003951482 0.006747353 0.007390907 0.005775241 0.000935040 0.000794992 0.001074690 -0.005190148 0.000588712 0.003721800 0.002453318 0.003837190 -0.006265224 -0.006560213 0.006488841 -0.002263991 -0.007112536 0.007119074 0.011468413 0.000919198 0.001440943 0.004929047 0.004163961 -0.008166995 0.004077311 0.003959686 -0.001903332 -0.001538240 -0.001812999 -0.013947472 0.000931651 0.009944610 0.012227756 -0.004537298 -0.000300442 -0.004550896 0.004088669 0.003595561 -0.000464241 0.003208880 -0.006084382 0.000170342 0.001410079 -0.002649189 -0.002578000 0.003491593 0.001148509 0.000723677 -0.003498699 -0.000062575 0.000398408 0.002217984 0.002143187 -0.000877174 -0.000295719 -0.002552301 -0.000504271 -0.003733176 -0.000229497 -0.000250867 0.002937116 0.001749779 0.001888904 0.002048604 -0.003087243 -0.001600916 0.001776017 0.000003272 0.001081758 -0.001057870 0.000512345 -0.001770207 0.000208918 0.000895352 -0.001334414 -0.000093646 0.000147983 0.001737096 0.002085916 -0.005491296 -0.001909872 -0.005031096 -0.000942676 -0.005508117 0.005312243 0.002162907 0.001610166 -0.009090063 -0.000938687 0.000635432 -0.001257097 -0.007495160 -0.004596471 -0.004362833 0.002601536 -0.001243423 -0.001518143 -0.000444038 0.008008677 -0.004449865 0.001038132 0.001436024 0.007503313 -0.000083310 -0.004187917 -0.000866981 0.001382891 -0.002451292 -0.001572657 -0.003862319 0.006085672 -0.003835175 0.005625757 0.001522759 0.007616530 -0.000456462 0.012446610 -0.007573563 0.006501280 0.017621934 0.004916013 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -661.493252875086 -661.493265584298 -0.000012709212 -661.493265361960 0.000000222338 -661.493265694032 -0.000000332072 -661.493265697811 -0.000000003778 -661.493265699017 -0.000000001206 -661.493265699219 -0.000000000201 -661.493265699231 -0.000000000013 -661.493265699 8 6.578623145047e+02 -3.984220394263e+03 1.441462118281e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882033. IVT= 156010 IEndB= 156010 NGot= 939524096 MDV= 684473756 LenX= 684473756 LenY= 684428371 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.750665 -9.955093 -9.895733 -9.891186 -9.887016 -9.885651 -9.884679 -9.884113 -9.881275 -9.877406 -9.876268 -9.874021 -9.872700 -9.871966 -9.867143 -9.866535 -0.917281 -0.765040 -0.729767 -0.697178 -0.682429 -0.653883 -0.631618 -0.616972 -0.608830 -0.591524 -0.553040 -0.531297 -0.502053 -0.495787 -0.485667 -0.430226 -0.426667 -0.411263 -0.404838 -0.401369 -0.380626 -0.372764 -0.371620 -0.366642 -0.358578 -0.352604 -0.344596 -0.339358 -0.332830 -0.329295 -0.326391 -0.313293 -0.310493 -0.308588 -0.295566 -0.285342 -0.283694 -0.278898 -0.270798 -0.264289 -0.261562 -0.255541 -0.243801 -0.235919 -0.212010 -0.182185 0.007736 0.042392 0.084427 0.088650 0.093116 0.100869 0.105617 0.112353 0.114319 0.119380 0.126104 0.131455 0.132756 0.144127 0.145351 0.148175 0.153390 0.157332 0.161910 0.164868 0.167313 0.172612 0.174017 0.182293 0.185859 0.187193 0.190640 0.194630 0.197835 0.201269 0.202742 0.209128 0.215619 0.221488 0.226452 0.229730 0.238055 0.252341 0.258547 0.273202 0.278120 0.284193 0.290569 0.296535 0.298821 0.303439 0.315485 0.319142 0.324658 0.328520 0.338809 0.348800 0.361969 0.366922 0.375024 0.379609 0.384336 0.393572 0.409672 0.417959 0.426639 0.436291 0.444538 0.449957 0.454706 0.461586 0.479936 0.486891 0.494431 0.500342 0.510063 0.519049 0.520830 0.526499 0.535840 0.548838 0.551939 0.573332 0.581945 0.614584 0.621488 0.642418 0.653938 0.673409 0.684027 0.702132 0.747105 0.756916 0.797260 0.822386 0.848861 0.865509 0.869824 0.915361 0.927943 0.941794 0.944988 0.970176 0.984344 0.988457 1.009183 1.015224 1.034183 1.044351 1.060767 1.068299 1.072763 1.081302 1.099003 1.117031 1.121618 1.129198 1.134562 1.145980 1.148456 1.165720 1.172834 1.185521 1.222898 1.234465 1.251820 1.265162 1.272189 1.286900 1.302011 1.328715 1.347514 1.378867 1.408125 1.432603 1.458788 1.538351 1.583739 1.756097 22.427545 22.499995 22.578629 22.609318 22.641103 22.645023 22.654854 22.658160 22.673117 22.689173 22.704399 22.715748 22.732162 22.761972 22.778192 41.538898 29.118364 15.961868 15.958896 15.957541 15.958680 15.956127 15.955600 15.955592 15.957701 15.957575 15.956678 15.956581 15.955727 15.956116 15.955600 15.956456 2.487022 1.312865 1.425068 1.448988 1.442033 1.424221 1.323176 1.391809 1.414822 1.419270 1.416205 1.495107 1.248698 1.387937 1.403172 1.128688 1.212023 1.085019 1.008832 1.169743 1.069198 1.126388 0.996380 1.131611 1.207278 1.093941 1.015497 1.107468 1.044410 1.102168 1.147732 1.154715 1.166326 1.201472 1.210758 1.603258 1.230168 1.306684 1.358852 1.286477 1.614647 1.344598 1.456206 1.382329 2.241073 1.211720 1.427651 1.356423 1.184626 1.105033 1.085908 1.337798 1.157536 1.479117 1.134556 1.105487 1.097969 1.150083 1.095146 1.058367 1.065192 1.088652 1.217407 1.233845 1.142252 1.080579 1.229965 1.150624 1.154132 1.098871 1.138222 1.148630 1.369415 1.272282 1.103285 1.163653 1.275587 1.232253 1.039180 1.332237 1.256218 1.198257 1.350105 1.415491 1.433244 1.409318 1.672180 1.383512 1.695833 1.707456 1.333026 1.556209 1.613121 1.371084 1.386370 1.414060 1.669626 1.545924 1.719030 1.877154 2.027147 1.869967 2.160987 2.189277 2.395194 2.543961 1.790674 1.921190 2.099184 2.463509 1.828565 1.997808 2.376490 2.031335 1.985378 1.907986 2.094195 1.695371 1.969152 2.083373 2.015621 2.012448 2.395420 2.230645 1.897471 2.006938 2.209334 2.211997 2.051070 2.085015 2.199309 1.813992 2.174861 2.469252 2.379000 2.519597 2.548907 2.849230 2.493226 2.876432 3.108920 3.133950 3.007975 2.999339 2.799817 2.938278 2.870717 2.900415 3.021949 2.784280 2.971198 2.937241 2.880253 2.818735 2.789088 2.650973 2.835375 2.702816 2.689194 2.612367 2.751682 2.727487 2.649570 2.700427 2.655793 2.751795 2.687498 2.734917 2.702031 2.756452 2.849976 2.770318 2.906639 2.891126 3.069432 3.049412 2.937738 3.099682 3.221052 4.882449 57.414584 57.418265 57.406050 57.412121 57.401373 57.397909 57.404189 57.392294 57.403922 57.391946 57.379732 57.384934 57.384113 57.395280 57.396738 105.848130 6.578623145047D+02 PT3296.600S 2018-04-12T22:08:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.480359 0.412929 -0.637128 -0.074073 -0.545405 -0.180141 -0.557778 0.389150 0.288932 -0.477719 -0.436175 -0.776131 -0.439188 -0.908754 -0.762233 -0.770889 0.248689 0.220803 0.223161 0.206654 0.219548 0.203925 0.257765 0.222904 0.205484 0.213010 0.215663 0.202928 0.216831 0.238685 0.212756 0.216870 0.210958 0.224787 0.301562 0.206130 0.221057 0.249648 0.253882 0.204688 0.218784 0.337791 0.00000 -9.88565 -9.88468 -9.88411 -9.88128 -9.87741 -9.87627 -9.87402 -9.87270 -9.87197 -9.86714 -9.86653 -0.91728 -0.76504 -0.72977 -0.69718 -0.68243 -0.65388 -0.63162 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11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13236 0.85945 0.94151 0.93704 1.13559 0.99518 1.30052 0.38235 0.29371 0.50494 1.17439 0.81382 0.71944 0.58436 0.86485 0.85673 0.84126 -0.06230 -0.15524 -0.05851 1.17431 0.81404 0.71672 0.73168 0.83920 0.93002 0.88473 0.08441 0.28719 0.18863 1.17436 0.81400 0.72451 0.57886 0.85599 0.89630 0.85689 -0.02858 0.13839 0.01376 1.17431 0.81409 0.72004 0.68670 0.86136 0.91333 0.87782 0.10815 0.24329 0.16817 1.17437 0.81404 0.72120 0.61671 0.86926 0.87833 0.85175 0.07129 0.14444 0.03432 1.17428 0.81413 0.71916 0.67262 0.86499 0.92713 0.87149 0.12137 0.22319 0.16081 1.17447 0.81391 0.75351 0.40588 0.87326 0.87311 0.79947 -0.01401 -0.17004 0.12610 1.17456 0.81391 0.74620 0.48517 0.90019 0.68703 0.88771 0.08742 -0.04535 0.00176 1.17430 0.81418 0.72178 0.64795 0.89368 0.87783 0.88289 0.17224 0.13767 0.14561 1.17427 0.81423 0.72354 0.64341 0.89689 0.86635 0.90839 0.17530 0.04762 0.19334 1.17424 0.81428 0.72167 0.71880 0.89300 0.92174 0.89418 0.19346 0.25185 0.18546 1.17441 0.81408 0.74238 0.56519 0.87666 0.89982 0.81711 0.14055 0.15465 0.22541 1.17419 0.81426 0.72040 0.75723 0.92904 0.88594 0.91547 0.25218 0.18686 0.23022 1.17425 0.81425 0.72495 0.70202 0.92153 0.91194 0.87768 0.22401 0.23281 0.16332 1.17425 0.81425 0.72489 0.70408 0.88316 0.92026 0.90840 0.17318 0.25821 0.19099 0.51183 0.23058 0.51764 0.27020 0.51706 0.26940 0.51601 0.28355 0.51613 0.26024 0.51819 0.28004 0.51422 0.22696 0.51701 0.26292 0.51522 0.28191 0.51642 0.27155 0.51185 0.27113 0.51279 0.28155 0.51430 0.26443 0.51172 0.24889 0.51122 0.28284 0.51710 0.28086 0.51120 0.27119 0.51190 0.26896 0.50724 0.23276 0.51059 0.29031 0.50950 0.27709 0.51086 0.23232 0.51057 0.23565 0.51065 0.29040 0.50953 0.27806 0.49055 0.17705 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 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.482642 0.421198 -0.650932 -0.024482 -0.567268 -0.175693 -0.549178 0.364337 0.261406 -0.468123 -0.443341 -0.768696 -0.410247 -0.865793 -0.746750 -0.751666 0.257587 0.212153 0.213543 0.200436 0.223629 0.201769 0.258825 0.220071 0.202874 0.212029 0.217027 0.205656 0.221270 0.239390 0.205946 0.202044 0.217603 0.219138 0.260008 0.199100 0.213411 0.256820 0.253776 0.198955 0.212413 0.332398 0.00000 8.13638868e-01 3.98896348e-01 2.27624687e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0681 1.0139 0.5786 2.3748 -91.7686 -99.7501 -100.5358 -0.4467 1.6059 -0.5971 5.5829 -2.3986 -3.1843 -0.4467 1.6059 -0.5971 38.1617 -9.7347 2.8429 1.8266 -12.9697 21.6245 2.4601 -4.3725 3.2827 -5.5786 -3628.4546 -905.0770 -875.4995 -56.7616 37.6733 19.1192 -9.6554 -13.4190 -2.9279 -753.2336 -777.5715 -302.2187 -30.1897 2.9692 -0.8605 0 -661.4932657 6.614E-9 1.771E-5 4.1507527,-1.7833219,-2.3674309,-0.3321264,1.1939559,-0.443896 C01 [X(C15H26O1)] 0.8136389 0.3988963 0.2276247 @ -0.000004628 -0.000005402 -0.000004063 -0.000002296 -0.000012195 0.000059730 -0.000003858 0.000022075 -0.000008302 -0.000020143 0.000005822 0.000017888 0.000012644 0.000007999 -0.000069489 0.000011577 -0.000002524 0.000003641 0.000022061 0.000016763 -0.000028621 -0.000030276 0.000008601 0.000001874 0.000035465 -0.000055826 -0.000003383 -0.000005137 0.000024120 0.000007693 -0.000041719 -0.000018831 -0.000001203 -0.000027673 0.000010360 -0.000005831 -0.000030583 0.000008311 -0.000003796 0.000062913 -0.000003246 -0.000008424 -0.000006325 0.000023431 0.000030837 -0.000000943 0.000017717 -0.000041782 0.000016728 0.000008894 -0.000012918 0.000000714 -0.000025198 -0.000001134 -0.000001556 -0.000004417 0.000000121 -0.000003686 0.000002270 0.000025086 0.000000264 0.000012413 0.000010602 0.000000603 0.000004586 0.000011494 -0.000007344 0.000011715 0.000010164 -0.000009843 0.000002503 0.000007722 0.000004338 -0.000021537 0.000012835 -0.000000109 -0.000017390 0.000004034 0.000015015 0.000009910 0.000013911 -0.000002320 -0.000013944 -0.000000774 -0.000004994 0.000013061 0.000018290 0.000004088 0.000011886 0.000003117 0.000005679 0.000003570 0.000012511 0.000018922 -0.000007454 -0.000002559 -0.000025668 0.000003915 -0.000014313 0.000002495 -0.000001358 -0.000017028 -0.000007360 -0.000001348 -0.000025610 -0.000007109 -0.000010511 -0.000011904 0.000006592 -0.000006993 0.000001244 0.000020825 -0.000014897 -0.000002346 0.000012007 0.000007350 0.000013849 -0.000008791 -0.000003646 0.000002195 0.000002166 0.000005123 0.000012125 -0.000002737 -0.000015679 -0.000017484 196.15989999999994 AuxInfo=1/0/N:14,12,15,16,11,13,10,7,5,3,8,6,4,9,2,1/E:(3,4)/CRV:6.3,11.3/rA:42OCCCCCCC3CCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4s5;s2;s1s4;s6;s10;s6;s8s11;s8;s9;s9;s3;s3;s4;s5;s5;s6;s7;s7;s10;s10;s11;s11;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000289964 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H26O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.15989999999994 0 1 AuxInfo=1/0/N:14,12,15,16,11,13,10,7,5,3,8,6,4,9,2,1/E:(3,4)/CRV:6.3,11.3/rA:42OCCCCCCC3CCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4s5;s2;s1s4;s6;s10;s6;s8s11;s8;s9;s9;s3;s3;s4;s5;s5;s6;s7;s7;s10;s10;s11;s11;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22087.inp" -scrdir="/scratch/" chk=000289964-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000289964 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000241 0.000050 0.029002 0.007604 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.143311e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1223.4027041573 212 488 212 62 62 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 42 42 42 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 0 196.15989999999994 AuxInfo=1/0/N:14,12,15,16,11,13,10,7,5,3,8,6,4,9,2,1/E:(3,4)/CRV:6.3,11.3/rA:42OCCCCCCC3CCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4s5;s2;s1s4;s6;s10;s6;s8s11;s8;s9;s9;s3;s3;s4;s5;s5;s6;s7;s7;s10;s10;s11;s11;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.042547 0.000000 2.938866 1.587118 0.000000 2.420889 2.546223 1.558539 0.000000 4.144689 1.573026 2.473533 2.426073 0.000000 5.440685 1.570848 2.604396 3.637731 2.579275 0.000000 2.969948 2.504790 2.449996 1.551861 1.544265 3.782461 0.000000 4.315026 1.544436 2.548911 3.639057 2.603250 2.553072 3.395720 0.000000 1.493876 3.896795 2.609576 1.553247 3.849710 5.063431 2.616124 4.677676 0.000000 5.987807 2.563080 3.182394 4.570298 3.951889 1.550823 4.990936 2.906656 5.770318 0.000000 6.347543 3.059534 3.918000 5.369434 4.451614 2.551150 5.535664 2.559964 6.477220 1.545352 0.000000 6.622260 2.607004 3.983964 4.780652 2.998151 1.550258 4.490656 3.228117 6.289030 2.545647 3.043425 0.000000 5.410001 2.545912 3.477953 4.804615 3.802401 2.858927 4.727764 1.364997 5.805216 2.533463 1.516520 3.377032 0.000000 3.861188 2.628773 3.256172 3.905554 3.041374 3.953941 3.338687 1.521050 4.614294 4.415441 3.939396 4.492144 2.498216 0.000000 2.474870 4.636131 3.091146 2.560361 4.954424 5.514151 3.971920 5.443957 1.546108 5.914315 6.764625 6.920241 6.345226 5.625448 0.000000 2.472599 5.036529 3.970689 2.561635 4.548389 6.189429 3.086789 5.888903 1.545673 7.097015 7.844201 7.243641 7.119892 5.648294 2.543279 0.000000 2.451072 2.223688 1.103729 2.183370 3.205963 3.370326 2.986815 2.506420 2.652727 3.599618 3.997810 4.726352 3.334812 2.912917 3.044981 4.139688 0.000000 3.694497 2.229648 1.105798 2.219924 3.259446 2.579739 3.371571 3.261400 3.122157 2.851832 3.903603 4.102354 3.876033 4.214072 3.089890 4.487271 1.780258 0.000000 3.375720 3.046665 2.189853 1.111072 2.798771 3.724896 2.174224 4.393295 2.151483 4.746501 5.794494 4.815453 5.472313 4.866957 2.767384 2.781862 3.044923 2.394140 0.000000 4.906844 2.191444 2.992234 2.799918 1.108480 2.555516 2.164772 3.472906 4.306040 4.083285 4.849284 2.769236 4.505371 4.116375 5.277564 4.854035 3.933252 3.486669 2.722404 0.000000 4.783142 2.247536 3.413062 3.418508 1.104577 3.148430 2.225451 2.715373 4.718625 4.467327 4.660548 3.097556 3.849181 2.880171 5.929955 5.307973 3.965209 4.252440 3.861417 1.777273 0.000000 5.536796 2.169688 2.682502 3.435991 2.836038 1.111965 3.822763 3.479181 4.864695 2.172260 3.500671 2.165257 3.906379 4.775021 5.172838 5.887003 3.647526 2.371780 3.196881 2.457781 3.623782 0.000000 2.524252 2.928405 2.857325 2.179932 2.204475 4.409554 1.103557 3.321907 2.743767 5.455396 5.735894 5.100373 4.679800 2.782650 4.203973 3.213398 2.996551 3.915573 3.069180 3.084762 2.513711 4.650747 0.000000 3.613036 3.468869 3.426536 2.227763 2.210086 4.557395 1.105777 4.430093 3.048771 5.887581 6.516706 5.084613 5.757063 4.306974 4.433709 2.963841 4.027432 4.222044 2.447549 2.424433 2.703262 4.436619 1.787575 0.000000 6.992752 3.527228 4.121358 5.418084 4.764722 2.193304 5.874958 3.964751 6.647391 1.107882 2.191178 2.785795 3.477533 5.483674 6.675454 7.930381 4.621792 3.612484 5.417515 4.685808 5.265691 2.495156 6.438595 6.685801 0.000000 5.477298 2.771223 2.793199 4.256721 4.255695 2.185645 4.989863 3.168951 5.244603 1.107598 2.175139 3.504471 2.921700 4.556238 5.154353 6.659113 3.064824 2.223364 4.455014 4.460493 4.941975 2.493495 5.419381 5.927828 1.780498 0.000000 7.278160 3.702674 4.806423 6.162934 4.878898 2.963942 6.144830 3.208905 7.379579 2.192716 1.111168 2.876066 2.160541 4.520473 7.753455 8.674598 4.990892 4.818439 6.522442 5.166366 4.905253 3.926777 6.377938 7.050948 2.435431 3.079449 0.000000 6.771776 3.946837 4.511678 6.042433 5.425814 3.500014 6.374730 3.338861 6.986292 2.189410 1.108914 4.106949 2.158920 4.574145 7.088873 8.435273 4.400253 4.369530 6.495844 5.858785 5.683826 4.327736 6.506755 7.399334 2.618801 2.419037 1.766333 0.000000 6.684140 2.911293 4.256934 4.698891 2.691761 2.214088 4.178042 3.736277 6.245285 3.518108 4.083030 1.104240 4.183748 4.768321 7.025670 6.988659 5.106615 4.490176 4.628430 2.191964 2.687538 2.491553 4.879522 4.555282 3.769989 4.363720 3.934568 5.165352 0.000000 6.811475 2.855290 4.381361 5.267740 3.292274 2.206307 4.800815 2.921211 6.712506 2.865699 2.760363 1.104663 2.871594 4.070062 7.440117 7.705399 4.925293 4.664727 5.501379 3.365210 3.079198 3.097806 5.198326 5.468588 3.235615 3.876114 2.382157 3.839290 1.782416 0.000000 7.560791 3.560857 4.784887 5.637355 4.037233 2.194980 5.492475 4.168197 7.140092 2.735838 3.335427 1.106738 4.063930 5.512885 7.619754 8.112452 5.545269 4.686599 5.537487 3.653401 4.179382 2.536913 6.161194 6.041212 2.515119 3.749513 2.958555 4.269401 1.782938 1.789623 0.000000 5.889225 3.537097 4.375045 5.650950 4.661614 3.950335 5.485731 2.121475 6.505399 3.525635 2.235017 4.316927 1.100605 2.667287 7.068494 7.810393 4.028289 4.834104 6.415891 5.453760 4.547535 5.006280 5.249746 6.516855 4.387332 3.849761 2.654593 2.501170 5.097398 3.629374 4.966180 0.000000 4.224054 2.946624 3.770042 4.078573 2.778855 4.259929 3.098046 2.192604 4.872979 5.016849 4.627633 4.516930 3.256121 1.107045 6.087735 5.655346 3.656169 4.793387 4.972246 3.834618 2.284543 5.027150 2.499879 3.876001 6.028050 5.296747 5.035249 5.401396 4.553963 4.071797 5.594729 3.455187 0.000000 4.613311 3.564539 4.188182 4.952661 4.096526 4.716069 4.430928 2.174063 5.540623 4.918854 4.111829 5.148774 2.596443 1.104590 6.463897 6.598408 3.684174 5.062060 5.932414 5.147220 3.814867 5.635568 3.794648 5.376969 5.958210 5.077249 4.616625 4.575993 5.533939 4.543590 6.099910 2.286558 1.786540 0.000000 2.842941 2.903888 2.962677 3.411706 3.272191 4.388585 3.061657 2.180947 3.792323 4.838124 4.570034 5.187749 3.222385 1.107558 4.804951 4.836069 2.392315 3.973089 4.479784 4.360078 3.370860 5.035603 2.331818 4.040369 5.940338 4.737416 5.314231 5.093528 5.417942 4.940093 6.208810 3.433767 1.777114 1.790462 0.000000 2.773166 5.645177 4.106371 3.527598 5.921396 6.591070 4.804010 6.320961 2.199485 6.931086 7.701749 7.998291 7.211389 6.331200 1.107798 2.764730 3.882194 4.146070 3.775964 6.295872 6.843643 6.278216 4.876361 5.184193 7.704964 6.122363 8.721209 7.951995 8.098827 8.477122 8.714635 7.844346 6.800423 7.092875 5.401699 0.000000 3.445436 4.930958 3.455705 2.825462 5.166812 5.564418 4.288982 5.971201 2.200278 6.029645 7.084557 6.940519 6.850758 6.336337 1.105933 2.838166 3.709263 3.207127 2.575305 5.257741 6.215282 5.011771 4.760050 4.594002 6.649617 5.292307 8.021373 7.450222 6.983768 7.602673 7.537213 7.678925 6.732812 7.242693 5.623197 1.786497 0.000000 2.695941 4.320450 2.737178 2.812746 4.983852 5.101976 4.263709 4.977690 2.191681 5.236560 6.023368 6.594112 5.695350 5.304865 1.103030 3.504474 2.494327 2.561263 3.148163 5.378102 5.950680 4.865772 4.452490 4.939348 6.000068 4.368135 7.062843 6.223362 6.870381 7.061144 7.241728 6.388078 5.941012 6.048222 4.541717 1.791310 1.792117 0.000000 2.670766 5.045990 4.268144 2.833363 4.295275 6.311569 2.759719 5.786658 2.189497 7.347947 7.964778 7.189973 7.097011 5.344541 3.501436 1.102920 4.436097 4.981285 3.199324 4.678605 4.864832 6.125519 2.700233 2.441649 8.226997 7.048068 8.718610 8.637963 6.836061 7.554169 8.133695 7.727252 5.160396 6.285688 4.589449 3.752758 3.867729 4.346653 0.000000 2.791281 5.981121 4.798357 3.527767 5.597372 7.159605 4.120452 6.717920 2.198804 7.953661 8.662165 8.278783 7.907313 6.373444 2.745605 1.107549 4.788031 5.254035 3.774624 5.950188 6.330835 6.866136 4.083062 4.021865 8.799835 7.418685 9.547922 9.166684 8.068676 8.715361 9.142993 8.528690 6.444119 7.239053 5.452931 2.502625 3.126918 3.752762 1.790992 0.000000 3.442654 5.305837 4.288441 2.807608 4.721787 6.247370 3.399878 6.379532 2.201097 7.238181 8.159300 7.251721 7.593373 6.334568 2.860961 1.105942 4.690159 4.627160 2.572433 4.771515 5.552538 5.763980 3.829050 3.058846 7.959038 6.831308 8.942024 8.795923 6.910850 7.846814 8.034977 8.385397 6.292576 7.348472 5.632852 3.190382 2.712149 3.877519 1.791877 1.787083 0.000000 0.990891 5.014904 3.838685 3.293242 5.123634 6.387290 3.883347 5.216289 2.035616 6.850342 7.186880 7.601875 6.245256 4.668802 2.632677 2.653340 3.264799 4.478659 4.137600 5.863674 5.740091 6.451620 3.388773 4.400050 7.845014 6.257170 8.151559 7.523324 7.671707 7.785142 8.527032 6.644425 5.047224 5.303378 3.592477 2.510974 3.665880 2.940232 2.939568 2.555543 3.690275 0.000000 C15H26O 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 0 196.15989999999994 AuxInfo=1/0/N:14,12,15,16,11,13,10,7,5,3,8,6,4,9,2,1/E:(3,4)/CRV:6.3,11.3/rA:42OCCCCCCC3CCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4s5;s2;s1s4;s6;s10;s6;s8s11;s8;s9;s9;s3;s3;s4;s5;s5;s6;s7;s7;s10;s10;s11;s11;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9445472 0.3188142 0.3132893 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= 11026 NPrTT= 54370 LenC2= 10370 LenP2D= 34146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.02D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 211 211 211 211 211 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -661.057471269733 -661.170932542121 -0.113461272388 -661.476131759324 -0.305199217202 -661.483736585485 -0.007604826161 -661.492359373778 -0.008622788293 -661.493253022431 -0.000893648653 -661.493303529413 -0.000050506982 -661.493308790737 -0.000005261324 -661.493302806241 0.000005984496 -661.493303690408 -0.000000884167 -661.493303658784 0.000000031624 -661.493303730272 -0.000000071488 -661.493303732267 -0.000000001995 -661.493303732849 -0.000000000582 -661.493303732923 -0.000000000074 -661.493303732892 0.000000000031 -661.493303733 16 6.578621151297e+02 -3.984220160423e+03 1.441462037403e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882393. IVT= 156370 IEndB= 156370 NGot= 939524096 MDV= 684473396 LenX= 684473396 LenY= 684428011 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259738118. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 9.30D-15 1.00D-09 XBig12= 1.92D+02 7.96D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 9.30D-15 1.00D-09 XBig12= 4.16D+01 2.85D+00. 126 vectors produced by pass 2 Test12= 9.30D-15 1.00D-09 XBig12= 7.42D-02 2.68D-02. 126 vectors produced by pass 3 Test12= 9.30D-15 1.00D-09 XBig12= 1.35D-05 2.58D-04. 50 vectors produced by pass 4 Test12= 9.30D-15 1.00D-09 XBig12= 5.03D-10 1.45D-06. 3 vectors produced by pass 5 Test12= 9.30D-15 1.00D-09 XBig12= 2.35D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 557 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.529 -1.242 144.666 9.702 -0.366 143.635 285.465 -6.142 248.346 24.655 -2.680 242.383 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3500.100S 2018-04-12T22:22:45.000+02:00 -18.75067 -9.95509 -9.89575 -9.89119 -9.88702 -9.88565 -9.88468 -9.88411 -9.88127 -9.87740 -9.87628 -9.87403 -9.87270 -9.87197 -9.86714 -9.86653 -0.91728 -0.76504 -0.72977 -0.69718 -0.68243 -0.65388 -0.63162 -0.61697 -0.60883 -0.59152 -0.55304 -0.53130 -0.50206 -0.49579 -0.48567 -0.43023 -0.42667 -0.41126 -0.40484 -0.40137 -0.38063 -0.37277 -0.37162 -0.36664 -0.35858 -0.35260 -0.34460 -0.33936 -0.33283 -0.32929 -0.32639 -0.31329 -0.31049 -0.30859 -0.29557 -0.28534 -0.28369 -0.27890 -0.27080 -0.26429 -0.26156 -0.25554 -0.24380 -0.23592 -0.21201 -0.18218 0.00774 0.04239 0.08442 0.08864 0.09312 0.10087 0.10562 0.11235 0.11432 0.11938 0.12610 0.13145 0.13275 0.14413 0.14535 0.14817 0.15339 0.15733 0.16191 0.16487 0.16732 0.17261 0.17402 0.18229 0.18586 0.18719 0.19064 0.19463 0.19783 0.20127 0.20274 0.20913 0.21562 0.22149 0.22645 0.22973 0.23806 0.25234 0.25855 0.27320 0.27812 0.28419 0.29057 0.29653 0.29882 0.30344 0.31548 0.31914 0.32466 0.32852 0.33881 0.34880 0.36197 0.36692 0.37502 0.37961 0.38433 0.39357 0.40967 0.41796 0.42664 0.43629 0.44454 0.44995 0.45471 0.46158 0.47993 0.48689 0.49443 0.50034 0.51006 0.51905 0.52083 0.52649 0.53583 0.54883 0.55194 0.57333 0.58194 0.61458 0.62149 0.64241 0.65392 0.67341 0.68402 0.70213 0.74710 0.75691 0.79725 0.82238 0.84884 0.86550 0.86983 0.91536 0.92794 0.94179 0.94499 0.97018 0.98433 0.98846 1.00919 1.01522 1.03418 1.04434 1.06077 1.06830 1.07276 1.08130 1.09900 1.11703 1.12162 1.12920 1.13456 1.14597 1.14845 1.16572 1.17283 1.18552 1.22290 1.23446 1.25182 1.26516 1.27219 1.28690 1.30201 1.32871 1.34750 1.37886 1.40811 1.43259 1.45878 1.53835 1.58373 1.75610 22.42754 22.49999 22.57863 22.60932 22.64110 22.64502 22.65485 22.65816 22.67312 22.68917 22.70440 22.71574 22.73216 22.76196 22.77819 41.53889 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 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.482622 0.420542 -0.650712 -0.024481 -0.567176 -0.175616 -0.549200 0.364586 0.261356 -0.468041 -0.443363 -0.768622 -0.410307 -0.865790 -0.746724 -0.751674 0.257564 0.212145 0.213545 0.200462 0.223631 0.201782 0.258838 0.220072 0.202858 0.212015 0.217028 0.205658 0.221258 0.239373 0.205930 0.202063 0.217597 0.219134 0.260009 0.199098 0.213408 0.256819 0.253776 0.198958 0.212418 0.332406 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 O C C C C C C C C C C C C C C C -0.150216 0.420542 -0.181003 0.189064 -0.143084 0.026166 -0.070290 0.364586 0.261356 -0.053168 -0.020677 -0.102062 -0.208244 -0.169049 -0.077398 -0.086523 0.00000 8.06748002e-01 -4.11961787e-01 -2.29082733e-01 1.90529082e+02 -1.24211946e+00 1.44666196e+02 9.70198419e+00 -3.65870981e-01 1.43634698e+02 -18.5844 -9.9926 -0.0008 -0.0004 0.0005 10.5561 30.3666 59.3124 77.5723 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.5533 59.1239 77.4682 131.8957 160.0506 181.0366 204.5727 214.7433 216.5033 229.6538 247.2789 254.3151 261.3027 270.3984 294.6883 302.0761 311.4329 336.9462 353.3154 363.3486 377.1093 416.2218 438.1683 473.3557 509.6722 527.1901 538.9643 576.7681 602.6465 652.7392 694.2777 750.0770 793.8736 805.9395 823.5766 832.9512 864.3953 886.5600 908.0764 912.3452 921.3919 952.4488 959.6779 970.8001 981.7204 991.5633 1005.1176 1017.7880 1030.2557 1049.9072 1058.3378 1076.2017 1086.5786 1098.5673 1108.5586 1116.5702 1131.6539 1144.8868 1149.8225 1186.0663 1195.1166 1199.3771 1215.4960 1222.6635 1262.7828 1272.3326 1280.8507 1296.2015 1298.6303 1305.1179 1317.4139 1317.7135 1338.6168 1342.9754 1351.2030 1364.6652 1375.9611 1384.4944 1393.0019 1399.8638 1455.1237 1458.9468 1459.4030 1462.0593 1465.8724 1468.5868 1472.6424 1474.9794 1478.8955 1482.0713 1486.8888 1490.0489 1493.7519 1671.3641 2947.3984 2947.9746 2958.4647 2960.7120 2970.6059 2973.7184 2975.1844 2976.5833 2980.4138 2996.4214 2997.8654 3006.6677 3034.5432 3036.9981 3049.2701 3056.1803 3063.1675 3063.7617 3065.3136 3067.2926 3075.9520 3077.7561 3082.4379 3091.9507 3095.1292 3557.4556 3.4746 3.3161 3.0846 3.0379 2.5325 1.8499 1.4847 1.9317 1.3022 1.8738 1.7270 1.1538 1.2168 1.4013 1.7423 2.1605 2.3363 3.3032 2.2382 2.5559 2.8788 2.5226 2.4849 3.1950 3.2794 2.3630 2.8726 3.6336 3.2783 2.3794 2.2864 4.3652 1.7830 1.7365 2.1368 1.7761 2.1738 2.0297 2.2375 1.5248 1.7788 1.7934 1.6402 1.7083 1.5045 1.6754 1.5742 2.3634 1.8733 1.4820 1.6176 2.5961 1.5117 1.4844 1.8327 2.8940 1.3525 1.9294 2.4277 1.6045 2.3503 1.6730 2.1424 1.4886 1.4874 1.4925 1.3769 1.4041 1.2502 1.3847 1.6368 1.5135 1.5474 1.4829 1.8626 1.5890 1.2236 1.2137 1.2134 1.2237 1.0694 1.0762 1.0609 1.0559 1.0647 1.0730 1.0775 1.0616 1.0660 1.0696 1.0669 1.0584 1.0674 6.8189 1.0815 1.0636 1.0825 1.0366 1.0373 1.0439 1.0381 1.0605 1.0632 1.0669 1.0848 1.0625 1.1020 1.0973 1.0978 1.0983 1.0990 1.0982 1.0997 1.0990 1.0999 1.1007 1.0899 1.0987 1.0984 1.0660 0.0018 0.0068 0.0109 0.0311 0.0382 0.0357 0.0366 0.0525 0.0360 0.0582 0.0622 0.0440 0.0490 0.0604 0.0891 0.1162 0.1335 0.2210 0.1646 0.1988 0.2412 0.2575 0.2811 0.4218 0.5019 0.3869 0.4916 0.7122 0.7015 0.5973 0.6493 1.4470 0.6621 0.6645 0.8539 0.7260 0.9570 0.9399 1.0871 0.7478 0.8897 0.9586 0.8900 0.9486 0.8543 0.9705 0.9370 1.4424 1.1715 0.9625 1.0675 1.7716 1.0516 1.0555 1.3269 2.1258 1.0205 1.4901 1.8910 1.3298 1.9779 1.4179 1.8649 1.3112 1.3974 1.4235 1.3309 1.3899 1.2423 1.3897 1.6738 1.5484 1.6337 1.5758 2.0036 1.7435 1.3649 1.3707 1.3872 1.4128 1.3341 1.3496 1.3313 1.3299 1.3479 1.3635 1.3767 1.3608 1.3737 1.3843 1.3897 1.3846 1.4033 11.2230 5.5352 5.4459 5.5825 5.3538 5.3932 5.4390 5.4139 5.5360 5.5643 5.6437 5.7442 5.6589 5.9789 5.9630 6.0141 6.0439 6.0757 6.0738 6.0877 6.0920 6.1316 6.1432 6.1016 6.1885 6.1996 7.9484 0.5134 1.3413 0.0708 0.7917 2.4602 0.3796 1.1062 4.4649 2.9389 2.5211 0.8831 61.1027 51.8213 0.2970 3.3407 1.2319 4.1249 3.6088 0.7834 0.1971 2.0571 2.3068 1.2782 1.9846 0.6246 0.0236 8.8567 0.6553 1.6574 3.7662 1.2549 19.2305 7.0714 6.9026 6.4698 3.3362 10.7493 2.6681 10.7255 1.4156 3.2728 5.8180 3.5319 4.0318 1.8959 7.6433 5.2642 2.6781 13.4837 5.0598 3.1748 7.3925 8.7767 55.0186 13.6583 2.4158 2.6805 8.6581 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