Gaussian 09 GINC-KIMIK2064 CBGUSER 000048674 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 266.19009999999986 1 1 AuxInfo=1/0/N:15,16,17,18,7,8,9,21,19,20,6,10,11,12,13,14,5,4,3,2,1/E:(1,2,3,4)(5,6,7)(12,13)/CRV:8.3,9.3,10.3,14.3,15.3,16.3,17.2,19.4,20.1/rA:49OO1N4NN2CCCCCCC3C3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s3;s4;s4;s5s6;s1s12;s1s2s4;s10;s10;s11;s11;s13;s5;s19s20;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19075.inp" -scrdir="/scratch/" chk=000048674.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000048674 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 2 2 2 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 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 13 14 14 6 7 8 9 10 11 14 12 20 12 22 23 24 25 26 27 28 29 30 31 32 15 16 33 17 18 34 13 19 35 36 37 38 39 40 41 42 43 44 45 46 21 47 21 48 49 1.3575 1.4154 1.2306 1.5219 1.5219 1.5219 1.5219 1.4559 1.4594 1.3993 1.349 1.3518 1.5003 1.098 1.096 1.094 1.0949 1.0931 1.0941 1.094 1.094 1.0921 1.0919 1.0955 1.5231 1.5238 1.0934 1.5232 1.5236 1.0938 1.3823 1.3904 1.0959 1.0935 1.0954 1.0954 1.0959 1.0936 1.0958 1.094 1.0956 1.0958 1.0957 1.094 1.3905 1.0865 1.3855 1.0851 1.084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A86 A87 A88 A89 13 6 6 6 7 7 8 10 10 11 12 3 3 3 12 12 22 3 3 3 24 24 25 3 3 3 27 27 28 3 3 3 30 30 31 4 4 4 15 15 16 4 4 4 17 17 18 5 5 6 1 1 12 1 1 2 10 10 10 35 35 36 10 10 10 38 38 39 11 11 11 41 41 42 11 11 11 44 44 45 13 13 21 5 5 21 19 19 20 1 3 3 3 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 14 7 8 9 8 9 9 11 14 14 20 12 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 15 16 33 16 33 33 17 18 34 18 34 34 6 13 13 12 19 19 2 4 4 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 21 47 47 21 48 48 20 49 49 115.7027 109.4718 109.4636 109.4802 109.472 109.4667 109.473 116.0285 120.1722 123.7991 116.1114 113.0695 107.0153 107.7843 109.6559 112.3877 106.588 108.788 107.981 109.8791 109.8804 111.3699 108.8795 108.4498 108.6102 108.4339 110.3537 110.5381 110.3886 108.7641 110.4351 107.5087 112.9029 108.9295 108.1489 110.3442 110.54 110.6018 111.2442 107.0603 106.9436 110.3349 110.5463 109.6096 111.2404 107.3553 107.6534 115.6813 124.5381 119.7806 122.1413 120.1983 117.6604 121.8106 113.9593 124.2301 110.0837 113.3453 111.1426 106.7954 107.5334 107.6786 111.0729 110.1166 113.3016 107.5816 107.66 106.855 110.1309 113.4101 110.812 106.9292 107.5411 107.7707 110.7416 110.1678 113.3517 107.5762 107.7477 107.0176 119.742 120.5068 119.7512 124.0465 115.1684 120.7851 117.9017 121.0095 121.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 13 13 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 11 11 11 14 14 14 10 10 10 14 14 14 10 10 11 11 20 20 12 12 3 3 22 22 23 23 4 4 4 16 16 16 33 33 33 4 4 4 15 15 15 33 33 33 4 4 4 18 18 18 34 34 34 4 4 4 17 17 17 34 34 34 5 5 6 6 1 1 12 12 13 13 47 47 5 5 48 48 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 19 19 19 19 20 20 20 20 13 13 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 12 12 20 20 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 13 13 13 13 19 19 19 19 21 21 21 21 21 21 21 21 12 19 2 4 12 22 23 12 22 23 12 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 15 16 33 15 16 33 17 18 34 17 18 34 1 2 1 2 6 13 21 48 5 13 5 13 5 13 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 1 19 1 19 21 47 21 47 20 49 20 49 19 49 19 49 90.0398 -89.9933 -0.0058 179.9971 60.0 -60.8427 -175.1544 179.9967 59.154 -55.1577 -60.0003 179.157 64.8453 53.0848 172.2975 -69.0757 -66.9067 52.306 170.9328 173.0934 -67.6939 50.9329 60.0151 179.9642 -60.0539 -179.9884 -60.0392 59.9427 -59.9924 59.9568 179.9387 -56.5618 67.8543 -174.3647 -176.5652 -52.1491 65.6319 63.4355 -172.1484 -54.3674 -118.1462 118.376 0.1258 61.6957 -61.7821 179.9677 61.5298 -61.941 179.5476 -118.3057 118.2235 -0.2879 179.9994 0.0024 -0.1715 179.8315 -179.9973 0.0017 -0.0001 -179.9793 -90.0038 89.9971 29.3282 -150.6709 147.6873 -32.3117 172.0857 -68.3827 53.0528 -64.8462 54.6854 176.1209 51.6652 171.1968 -67.3677 -53.2352 -172.3053 68.0931 -176.1911 64.7389 -54.8627 67.2261 -51.8439 -171.4455 172.8261 -67.395 53.9617 -64.107 55.6719 177.0287 53.4321 173.2111 -65.4322 -54.1906 -173.0777 67.0432 -177.1363 63.9766 -55.9025 65.5056 -53.3815 -173.2606 179.9631 -0.0046 -0.0379 179.9944 -179.9625 -0.0157 0.0058 179.9527 -0.0044 179.9782 -179.9517 0.0309 0.0015 -179.9811 179.9795 -0.0031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 266 294 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 49 49 49 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= 16653 NPrTT= 83146 LenC2= 15035 LenP2D= 47127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.24D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00221 0.00258 0.00280 0.00324 0.00444 0.00448 0.00460 0.00735 0.00908 0.01043 0.01173 0.01357 0.01803 0.02102 0.02184 0.02232 0.02254 0.02261 0.02300 0.02422 0.02666 0.04094 0.04320 0.04446 0.04712 0.04771 0.04908 0.05059 0.05113 0.05251 0.05421 0.05472 0.05525 0.05570 0.05645 0.05739 0.05757 0.05763 0.05775 0.05790 0.05817 0.05828 0.05931 0.06039 0.06102 0.06152 0.06299 0.07629 0.09565 0.13763 0.14080 0.14794 0.15237 0.15625 0.15799 0.15866 0.15938 0.15983 0.15991 0.15994 0.16000 0.16001 0.16002 0.16006 0.16008 0.16017 0.16024 0.16027 0.16035 0.16067 0.16070 0.16106 0.16141 0.16203 0.16564 0.17077 0.17317 0.18260 0.18514 0.19013 0.22048 0.22791 0.23897 0.24514 0.25063 0.25708 0.26222 0.26497 0.28004 0.29046 0.29868 0.30031 0.30090 0.30310 0.30543 0.31244 0.32227 0.33675 0.33883 0.34119 0.34140 0.34142 0.34150 0.34160 0.34176 0.34186 0.34200 0.34201 0.34218 0.34275 0.34334 0.34345 0.34355 0.34369 0.34373 0.34387 0.34396 0.34462 0.34554 0.34648 0.34725 0.34968 0.35225 0.35410 0.35537 0.36103 0.37196 0.38583 0.41063 0.44595 0.45381 0.46236 0.47535 0.50643 0.51701 0.53620 0.55577 0.59200 0.66801 0.88640 RFO step: Lambda=-5.12655368D-08. 1 2 0.00065522 0.00000036 0.00000022 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 A86 A87 A88 A89 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 2.67073 2.78093 2.38121 2.91838 2.89910 2.88836 2.88845 2.85770 2.84888 2.56654 2.58001 2.57543 2.87590 2.08655 2.08791 2.08073 2.08113 2.07696 2.08032 2.07989 2.08010 2.08085 2.07478 2.08085 2.91926 2.91937 2.08685 2.92050 2.92067 2.07905 2.68745 2.66817 2.08730 2.08250 2.08636 2.08774 2.08704 2.08362 2.08693 2.08803 2.08639 2.08686 2.08678 2.08815 2.66358 2.06699 2.66899 2.06769 2.06610 2.06461 1.93052 1.86792 1.95325 1.89607 1.91401 1.90052 2.06334 2.06399 2.15519 2.08430 2.03681 1.87025 1.86045 1.91181 1.90806 1.86913 1.89414 1.89226 1.87396 1.92251 1.93108 1.94807 1.90755 1.90098 1.90363 1.91705 1.91814 1.91630 1.90196 1.89195 1.89222 1.92702 1.92046 1.92945 1.95184 1.94825 1.81917 1.96670 1.88530 1.88412 1.93677 1.93757 1.84652 1.96028 1.88937 1.88843 2.07953 2.11538 2.08787 2.15483 2.04593 2.08013 2.09253 1.94200 2.24846 1.90892 1.94003 1.93957 1.89033 1.88450 1.89901 1.94052 1.90979 1.93495 1.88395 1.90722 1.88590 1.90862 1.95975 1.94089 1.87346 1.88738 1.89118 1.94224 1.90714 1.96048 1.88631 1.89263 1.87234 2.08020 2.07820 2.12478 2.13832 2.02812 2.11674 2.06798 2.11363 2.10156 1.17470 -2.04041 -0.25917 2.90149 1.25103 -0.89864 -2.89519 -2.96955 1.16397 -0.83258 -0.88878 -3.03845 1.24819 1.04004 3.12815 -1.04789 -1.00530 1.08281 -3.09323 -3.08060 -0.99250 1.11465 1.14904 -3.03964 -0.94839 -3.04922 -0.95471 1.13654 -0.96545 1.12905 -3.06288 -0.91560 1.18229 -3.00573 -3.06479 -0.96689 1.12827 1.14584 -3.03945 -0.94429 -2.00937 2.05235 0.02305 1.09438 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0.00058 0.00070 0.00062 0.00067 0.00080 0.00071 0.00059 0.00072 0.00064 0.00026 0.00026 0.00026 0.00017 0.00016 0.00017 0.00027 0.00026 0.00027 0.00091 0.00084 0.00085 0.00094 0.00087 0.00087 0.00086 0.00079 0.00079 -0.00007 -0.00008 -0.00005 -0.00002 -0.00003 -0.00001 0.00004 0.00007 0.00004 -0.00001 0.00002 -0.00001 0.00034 0.00000 0.00039 0.00004 -0.00008 -0.00005 -0.00010 -0.00015 -0.00046 -0.00050 -0.00044 -0.00047 -0.00030 -0.00033 0.00025 0.00022 0.00020 0.00024 0.00020 0.00019 0.00031 0.00027 0.00026 -0.00025 -0.00027 -0.00025 -0.00026 -0.00029 -0.00027 -0.00034 -0.00036 -0.00035 0.00001 -0.00002 0.00004 -0.00011 -0.00014 -0.00008 0.00000 -0.00003 0.00003 0.00011 0.00012 0.00012 0.00014 0.00015 0.00014 0.00008 0.00009 0.00009 0.00015 0.00018 0.00018 0.00021 -0.00013 -0.00014 -0.00015 -0.00016 0.00000 -0.00009 0.00001 -0.00008 0.00013 0.00022 0.00018 0.00027 -0.00004 0.00011 -0.00001 0.00000 -0.00004 0.00004 -0.00007 -0.00001 0.00005 -0.00004 -0.00002 0.00001 0.00003 0.00005 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0.00001 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00024 -0.00026 0.00024 0.00036 -0.00060 -0.00045 -0.00054 -0.00047 -0.00033 -0.00042 -0.00054 -0.00039 -0.00048 0.00033 0.00029 0.00030 0.00025 0.00021 0.00022 0.00021 0.00017 0.00018 -0.00023 -0.00022 -0.00024 -0.00017 -0.00016 -0.00018 -0.00011 -0.00010 -0.00012 0.00001 -0.00007 0.00003 0.00007 -0.00001 0.00009 -0.00004 -0.00012 -0.00002 -0.00001 0.00009 0.00002 -0.00007 0.00002 -0.00005 0.00060 0.00046 0.00053 0.00067 0.00053 0.00060 0.00039 0.00053 0.00033 0.00046 -0.00013 -0.00007 0.00007 0.00015 0.00047 0.00041 0.00036 0.00030 0.00047 0.00041 -0.00007 -0.00006 -0.00003 -0.00020 -0.00019 -0.00017 -0.00014 -0.00013 -0.00010 -0.00023 -0.00027 -0.00023 -0.00012 -0.00016 -0.00012 -0.00015 -0.00019 -0.00015 0.00026 0.00027 0.00024 0.00040 0.00040 0.00038 0.00036 0.00037 0.00035 0.00057 0.00057 0.00056 0.00046 0.00045 0.00045 0.00048 0.00047 0.00047 -0.00001 0.00001 0.00005 0.00007 0.00008 0.00014 0.00007 0.00013 -0.00007 0.00000 -0.00014 -0.00006 0.00001 -0.00007 -0.00008 -0.00015 -0.00006 0.00022 -0.00007 0.00009 -0.00014 0.00004 -0.00015 0.00001 0.00012 -0.00011 0.00004 -0.00001 0.00007 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00001 -0.00002 -0.00008 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00010 -0.00006 -0.00004 -0.00008 0.00012 0.00007 0.00000 0.00002 -0.00002 0.00000 -0.00005 -0.00008 -0.00003 -0.00005 0.00001 -0.00003 0.00021 0.00006 0.00008 0.00009 0.00001 -0.00008 -0.00014 -0.00002 -0.00004 0.00002 0.00003 0.00001 0.00000 0.00003 0.00002 0.00007 -0.00015 -0.00002 0.00005 -0.00001 -0.00011 0.00000 0.00001 0.00003 0.00008 0.00005 -0.00007 -0.00008 0.00009 -0.00003 0.00003 -0.00004 0.00003 0.00001 0.00010 -0.00010 -0.00001 0.00011 -0.00018 0.00007 -0.00001 0.00003 0.00000 -0.00003 0.00002 -0.00001 0.00001 0.00003 -0.00004 0.00003 0.00001 -0.00004 0.00001 0.00006 0.00003 -0.00005 -0.00003 -0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00003 -0.00001 -0.00002 0.00001 0.00002 -0.00003 -0.00075 -0.00079 0.00064 0.00045 -0.00030 -0.00023 -0.00044 -0.00022 -0.00015 -0.00036 -0.00029 -0.00022 -0.00043 0.00090 0.00099 0.00092 0.00092 0.00101 0.00093 0.00080 0.00089 0.00082 0.00003 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00016 0.00016 0.00015 0.00092 0.00077 0.00088 0.00101 0.00086 0.00097 0.00081 0.00067 0.00077 -0.00007 0.00001 -0.00004 -0.00009 -0.00001 -0.00006 0.00063 0.00053 0.00058 0.00065 0.00055 0.00060 0.00073 0.00052 0.00071 0.00051 -0.00022 -0.00012 -0.00004 -0.00001 0.00001 -0.00008 -0.00008 -0.00018 0.00016 0.00007 0.00019 0.00016 0.00017 0.00004 0.00001 0.00002 0.00017 0.00015 0.00016 -0.00048 -0.00054 -0.00049 -0.00038 -0.00045 -0.00039 -0.00049 -0.00055 -0.00050 0.00027 0.00025 0.00029 0.00029 0.00027 0.00030 0.00036 0.00034 0.00038 0.00068 0.00068 0.00067 0.00059 0.00060 0.00059 0.00056 0.00056 0.00055 0.00014 0.00018 0.00023 0.00028 -0.00005 0.00001 -0.00008 -0.00003 -0.00007 -0.00009 -0.00013 -0.00014 0.00013 0.00015 0.00010 0.00012 2.67068 2.78115 2.38114 2.91847 2.89896 2.88840 2.88831 2.85771 2.84900 2.56642 2.58005 2.57542 2.87597 2.08653 2.08790 2.08072 2.08114 2.07697 2.08033 2.07988 2.08010 2.08085 2.07479 2.08085 2.91923 2.91936 2.08683 2.92042 2.92067 2.07906 2.68744 2.66819 2.08729 2.08251 2.08636 2.08773 2.08704 2.08364 2.08695 2.08803 2.08638 2.08686 2.08678 2.08814 2.66356 2.06698 2.66898 2.06769 2.06610 2.06471 1.93045 1.86787 1.95317 1.89619 1.91408 1.90052 2.06336 2.06397 2.15519 2.08425 2.03672 1.87022 1.86039 1.91182 1.90803 1.86935 1.89420 1.89234 1.87405 1.92252 1.93100 1.94793 1.90753 1.90094 1.90365 1.91708 1.91815 1.91630 1.90199 1.89197 1.89229 1.92687 1.92045 1.92949 1.95183 1.94814 1.81917 1.96671 1.88533 1.88421 1.93683 1.93750 1.84643 1.96037 1.88933 1.88846 2.07949 2.11541 2.08788 2.15493 2.04584 2.08012 2.09264 1.94182 2.24854 1.90891 1.94006 1.93956 1.89030 1.88452 1.89900 1.94052 1.90983 1.93491 1.88398 1.90723 1.88586 1.90863 1.95981 1.94091 1.87341 1.88735 1.89116 1.94221 1.90715 1.96047 1.88631 1.89265 1.87235 2.08019 2.07818 2.12481 2.13835 2.02812 2.11672 2.06799 2.11365 2.10153 1.17395 -2.04120 -0.25853 2.90194 1.25073 -0.89887 -2.89563 -2.96977 1.16382 -0.83294 -0.88907 -3.03867 1.24776 1.04094 3.12914 -1.04698 -1.00438 1.08382 -3.09230 -3.07980 -0.99161 1.11546 1.14907 -3.03961 -0.94837 -3.04922 -0.95471 1.13653 -0.96529 1.12921 -3.06273 -0.91468 1.18306 -3.00486 -3.06378 -0.96603 1.12923 1.14665 -3.03879 -0.94352 -2.00944 2.05236 0.02301 1.09429 -1.12710 3.12674 1.09843 -1.09469 -3.13938 -2.00317 2.08689 0.04221 3.12924 0.00866 -0.05236 3.11024 -3.12094 -0.01027 0.00271 -3.13835 -0.42993 2.74209 1.69805 -1.41312 -2.54177 0.63025 3.04012 -1.15663 0.96115 -1.03171 1.05472 -3.11068 1.04817 3.13460 -1.03080 -0.96378 -3.04327 1.16159 3.10608 1.02659 -1.05174 1.02554 -1.05394 -3.13227 3.06899 -1.13660 0.98586 -1.03391 1.04368 -3.11704 1.05003 3.12763 -1.03309 -0.97918 -3.06088 1.14661 3.12410 1.04239 -1.03330 1.03964 -1.04206 -3.11776 3.07908 0.01242 -0.09358 3.12294 -3.07819 0.06407 -0.00687 3.13539 -0.00032 -3.13761 3.14058 0.00330 0.00259 3.13991 -3.13956 -0.00224 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000010 0.003267 0.000655 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.248823e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 13 14 14 6 7 8 9 10 11 14 12 20 12 22 23 24 25 26 27 28 29 30 31 32 15 16 33 17 18 34 13 19 35 36 37 38 39 40 41 42 43 44 45 46 21 47 21 48 49 1.4133 1.4716 1.2601 1.5443 1.5341 1.5285 1.5285 1.5122 1.5076 1.3582 1.3653 1.3629 1.5219 1.1042 1.1049 1.1011 1.1013 1.0991 1.1009 1.1006 1.1007 1.1011 1.0979 1.1011 1.5448 1.5449 1.1043 1.5455 1.5456 1.1002 1.4221 1.4119 1.1046 1.102 1.1041 1.1048 1.1044 1.1026 1.1044 1.1049 1.1041 1.1043 1.1043 1.105 1.4095 1.0938 1.4124 1.0942 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A86 A87 A88 A89 13 6 6 6 7 7 8 10 10 11 12 3 3 3 12 12 22 3 3 3 24 24 25 3 3 3 27 27 28 3 3 3 30 30 31 4 4 4 15 15 16 4 4 4 17 17 18 5 5 6 1 1 12 1 1 2 10 10 10 35 35 36 10 10 10 38 38 39 11 11 11 41 41 42 11 11 11 44 44 45 13 13 21 5 5 21 19 19 20 1 3 3 3 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 14 7 8 9 8 9 9 11 14 14 20 12 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 15 16 33 16 33 33 17 18 34 18 34 34 6 13 13 12 19 19 2 4 4 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 21 47 47 21 48 48 20 49 49 118.2935 110.6105 107.0237 111.9131 108.6369 109.6645 108.8917 118.2207 118.258 123.4831 119.4217 116.7005 107.1576 106.5957 109.5386 109.324 107.0934 108.5264 108.4183 107.3701 110.1514 110.6425 111.6164 109.2943 108.9184 109.0702 109.8391 109.9013 109.7957 108.9741 108.4006 108.4163 110.4103 110.0343 110.5492 111.832 111.6265 104.2307 112.6833 108.0197 107.9523 110.969 111.0145 105.7976 112.3159 108.2527 108.1991 119.148 121.2021 119.6262 123.4625 117.2233 119.1825 119.8933 111.2684 128.8275 109.3728 111.1553 111.1289 108.3082 107.9741 108.8053 111.1835 109.4232 110.8645 107.9423 109.2755 108.0539 109.3558 112.2856 111.2046 107.3415 108.139 108.3568 111.2821 109.271 112.3274 108.0776 108.4397 107.2772 119.1868 119.0722 121.741 122.5169 116.2028 121.2803 118.4867 121.1021 120.4107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 13 13 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 11 11 11 14 14 14 10 10 10 14 14 14 10 10 11 11 20 20 12 12 3 3 22 22 23 23 4 4 4 16 16 16 33 33 33 4 4 4 15 15 15 33 33 33 4 4 4 18 18 18 34 34 34 4 4 4 17 17 17 34 34 34 5 5 6 6 1 1 12 12 13 13 47 47 5 5 48 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 19 19 19 19 20 20 20 13 13 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 12 12 20 20 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 13 13 13 13 19 19 19 19 21 21 21 21 21 21 21 12 19 2 4 12 22 23 12 22 23 12 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 15 16 33 15 16 33 17 18 34 17 18 34 1 2 1 2 6 13 21 48 5 13 5 13 5 13 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 1 19 1 19 21 47 21 47 20 49 20 49 19 49 19 67.3054 -116.907 -14.8493 166.2431 71.6788 -51.4881 -165.8819 -170.1427 66.6903 -47.7035 -50.9235 -174.0904 71.5158 59.5901 179.2296 -60.0398 -57.5993 62.0402 -177.2292 -176.5056 -56.866 63.8646 65.8351 -174.1586 -54.3385 -174.7073 -54.701 65.119 -55.3164 64.6899 -175.49 -52.4601 67.7404 -172.2159 -175.5993 -55.3988 64.645 65.6517 -174.1478 -54.1041 -115.1282 117.5909 1.3204 62.7033 -64.5776 179.1519 62.8993 -62.7513 -179.9059 -114.8106 119.5389 2.3842 179.2502 0.4658 -3.0408 178.1748 -178.8042 -0.5811 0.1574 -179.8139 -24.6336 157.1148 97.296 -80.9555 -145.6421 36.1064 174.1752 -66.2794 55.06 -59.115 60.4304 -178.2302 60.0457 179.5911 -59.0695 -55.1935 -174.3354 66.5819 177.9871 58.8452 -60.2375 58.7872 -60.3546 -179.4374 175.8248 -65.1367 56.4694 -59.2551 59.7833 -178.6106 60.142 179.1805 -59.2134 -56.1416 -175.4145 65.6574 178.9634 59.6905 -59.2375 59.535 -59.7379 -178.666 176.4106 0.7011 -5.3747 178.9158 -176.3644 3.6706 -0.3891 179.6458 -0.0146 -179.7669 179.9494 0.1972 0.1409 179.8949 -179.8893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 266.19009999999986 AuxInfo=1/0/N:15,16,17,18,7,8,9,21,19,20,6,10,11,12,13,14,5,4,3,2,1/E:(1,2,3,4)(5,6,7)(12,13)/CRV:8.3,9.3,10.3,14.3,15.3,16.3,17.2,19.4,20.1/rA:49OO1N4NN2CCCCCCC3C3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s3;s4;s4;s5s6;s1s12;s1s2s4;s10;s10;s11;s11;s13;s5;s19s20;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.313874 0.000000 3.507695 4.902600 0.000000 2.360042 2.325896 5.077101 0.000000 3.652919 4.287248 3.260028 5.724199 0.000000 2.853794 3.656629 1.521862 4.392956 2.413477 0.000000 4.548954 5.980372 1.521860 6.426254 3.089236 2.485197 0.000000 4.567947 5.676462 1.521854 5.588082 4.562934 2.485067 2.485194 0.000000 2.962742 4.904017 1.521878 4.533433 3.948050 2.485341 2.485132 2.485224 0.000000 3.719445 2.833553 6.261437 1.455890 6.806711 5.449714 7.654872 6.581687 5.871379 0.000000 2.787050 3.661065 5.122831 1.459385 6.348194 4.864199 6.476602 5.552692 4.219020 2.472680 0.000000 2.397977 3.303110 2.521184 4.443666 1.348988 1.500309 2.971946 3.843609 2.972126 5.588774 5.019245 0.000000 1.357506 2.658735 3.338567 3.588390 2.417651 2.494373 3.996285 4.652827 3.163601 4.819825 4.144554 1.382326 0.000000 1.415374 1.230637 4.386081 1.399284 4.424395 3.442697 5.581077 5.165118 4.066608 2.474957 2.521857 3.213272 2.347917 0.000000 4.301177 2.988517 7.285335 2.445676 7.214958 6.310371 8.564402 7.799115 6.897435 1.523109 3.524334 6.132742 5.205377 3.015568 0.000000 4.306239 2.993506 6.160434 2.449124 6.779566 5.228169 7.572836 6.241260 6.118350 1.523766 3.529317 5.638078 5.210838 3.020542 2.514682 0.000000 3.855347 4.579885 6.525819 2.448452 7.507665 6.277073 7.800859 7.024281 5.478682 2.978952 1.523200 6.229911 5.157003 3.553017 3.558143 4.360407 0.000000 3.853508 4.585111 5.229583 2.451936 7.084124 5.181268 6.686083 5.231129 4.443605 2.987256 1.523619 5.737047 5.155785 3.555770 4.365235 3.572337 2.514579 0.000000 2.382176 3.291580 4.548663 4.418471 2.795187 3.756157 4.909703 5.950944 4.289435 5.563568 4.989843 2.372441 1.390388 3.194198 5.602142 6.123030 5.699912 6.206506 0.000000 4.086112 4.655314 4.441733 6.222176 1.351824 3.648791 4.168024 5.833340 4.844265 7.298856 6.873104 2.291808 2.728699 4.870279 7.458534 7.451000 7.837104 7.823994 2.378308 0.000000 3.647146 4.281821 5.017426 5.722616 2.417515 4.221835 4.993290 6.469629 5.034947 6.805963 6.346346 2.721984 2.405192 4.420282 6.779447 7.212929 7.090271 7.499974 1.390511 1.385533 0.000000 3.849196 4.200450 2.121210 5.217841 2.525580 1.097969 2.686590 2.672082 3.420369 6.110161 5.814501 2.136508 3.347513 4.242337 6.939636 5.648096 7.251667 6.022587 4.475054 3.853247 4.690016 0.000000 2.555727 3.056066 2.129812 3.538045 3.293787 1.095974 3.423438 2.650293 2.732001 4.484835 4.092273 2.169014 2.682107 2.772761 5.462029 4.184295 5.555701 4.300858 4.040850 4.414034 4.763635 1.758913 0.000000 5.144605 6.218568 2.141364 6.948088 3.031811 2.649128 1.094037 2.763565 3.428329 8.069104 7.174178 3.218331 4.463536 6.016611 8.946329 7.806436 8.554293 7.344751 5.347918 4.197478 5.248806 2.384847 3.636446 0.000000 5.305678 6.900868 2.131583 7.086374 4.152783 3.421738 1.094905 2.630478 2.758979 8.338069 6.942132 4.001221 4.900527 6.383912 9.338304 8.286237 8.236573 7.008652 5.802500 5.153266 5.923340 3.635585 4.231020 1.791765 0.000000 4.323473 5.891747 2.154561 6.449686 2.627713 2.797484 1.093063 3.433990 2.649500 7.752828 6.511131 2.696809 3.573856 5.498627 8.513920 7.836135 7.717628 6.951282 4.235850 3.441467 4.191078 3.162537 3.791233 1.806436 1.779921 0.000000 4.317326 5.252159 2.137050 4.887153 5.042289 2.699839 3.428809 1.094098 2.699837 5.761436 4.834108 4.101959 4.687686 4.681864 7.072124 5.372868 6.323943 4.332196 6.058172 6.284628 6.764786 3.016045 2.398359 3.742324 3.641971 4.259849 0.000000 5.266028 6.617530 2.139073 6.308753 5.304352 3.429976 2.702615 1.094038 2.701958 7.354869 6.049781 4.647981 5.389390 5.990516 8.617947 7.111121 7.450936 5.628582 6.630254 6.516296 7.137065 3.667540 3.655669 3.131643 2.382538 3.656706 1.796281 0.000000 5.221214 6.005508 2.136778 6.236803 4.588130 2.699884 2.699115 1.094007 3.428623 7.117234 6.390747 4.101852 5.127182 5.700409 8.286775 6.579044 7.893451 6.068702 6.389758 5.923285 6.742281 2.419858 2.972162 2.522837 2.935910 3.731983 1.798264 1.796587 0.000000 2.530990 4.369245 2.139622 3.617384 4.460690 2.675883 3.428723 2.732704 1.092075 4.916798 3.216989 3.265987 3.179953 3.401801 6.038633 5.210034 4.548417 3.356245 4.402338 5.344249 5.373302 3.671523 2.464437 4.249742 3.749494 3.650784 2.488643 3.086352 3.719636 0.000000 2.708535 4.845590 2.160706 4.670659 3.553072 2.794578 2.667103 3.438637 1.091873 6.088988 4.406145 2.692374 2.659733 4.034813 6.917870 6.508478 5.496960 4.957666 3.532734 4.195737 4.233557 3.772747 3.208690 3.651242 3.056554 2.363364 3.730369 3.664863 4.265771 1.820141 0.000000 3.978356 5.964077 2.125854 5.376038 4.831983 3.420214 2.734291 2.639575 1.095454 6.692473 4.833679 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2.132604 3.816160 6.217455 2.094335 5.787258 4.848494 7.366754 6.632507 6.514021 3.475442 1.100188 4.576991 3.425604 2.557841 4.426095 4.435136 2.159619 2.158998 3.949362 6.087271 5.337173 5.114270 4.158445 7.471549 8.297510 7.329470 6.133363 7.693154 6.654546 5.879051 6.620731 7.536522 3.571142 0.000000 5.466986 4.012013 8.097330 3.476395 8.146187 6.762061 8.613647 8.098889 9.257011 2.176805 4.495744 7.025304 6.387982 4.089913 1.104550 2.806690 4.436942 5.134635 7.085201 8.673495 8.229862 6.042237 6.523147 7.998712 9.604840 8.785427 8.057882 9.108176 7.364654 9.096628 9.523037 10.138648 2.484153 5.379645 0.000000 4.231711 2.476316 6.672902 2.853172 6.469501 5.304787 7.066421 6.901411 7.846323 2.197643 4.186065 5.439201 4.896544 2.866637 1.102010 2.843409 4.423104 5.158844 5.596891 6.983292 6.630091 4.552376 5.266496 6.480987 8.100857 7.132919 7.003384 7.914738 6.221807 7.807761 8.006142 8.755494 3.087852 4.777235 1.788627 0.000000 4.463968 3.597522 7.856927 2.766055 7.345361 6.374769 8.428142 8.153760 8.834101 2.198855 3.546949 6.268706 5.356186 3.352741 1.104055 3.531403 3.176368 4.618456 5.788202 7.642505 6.973462 5.842446 6.159270 7.983163 9.488195 8.404786 8.080526 9.221779 7.603428 8.628111 8.930785 9.821532 2.504013 4.275832 1.786506 1.793813 0.000000 4.459399 3.633567 6.056802 2.764289 7.219900 5.040142 7.058530 5.558841 7.028491 2.200146 3.579270 5.897306 5.600885 3.376097 3.532439 1.104786 4.659754 3.238632 6.798445 8.141638 8.001143 4.647738 4.320655 6.674039 7.846340 7.567168 5.134558 6.527762 4.996852 6.613199 7.644326 7.748643 2.502391 4.294509 3.810085 3.862794 4.376356 0.000000 5.462372 4.026683 7.119659 3.474685 8.075042 6.054954 7.846491 6.670207 8.287838 2.177404 4.511747 6.828299 6.507555 4.098406 2.805298 1.104416 5.155310 4.469296 7.594251 8.933751 8.761703 5.389074 5.578223 7.249050 8.679288 8.317623 6.470086 7.602690 5.895705 8.033371 8.832058 9.010033 2.485927 5.388545 2.587277 3.177605 3.809529 1.786628 0.000000 4.224362 2.500999 5.405488 2.847982 6.378155 4.337531 6.079068 5.090142 6.637970 2.194466 4.200400 5.175043 5.055962 2.877696 2.837732 1.102603 5.160188 4.471796 6.246562 7.314406 7.298748 3.611829 3.994787 5.500815 6.944424 6.531902 5.029214 6.062115 4.320053 6.496494 7.144849 7.376665 3.085265 4.784748 3.175334 2.665061 3.855336 1.800147 1.786126 0.000000 4.413084 5.610433 8.659233 3.464155 8.032912 7.238767 9.742912 9.011612 8.998942 4.156185 2.177016 6.891578 5.607395 4.446419 4.785556 5.464961 1.104357 2.801519 5.758425 8.123753 7.122266 7.348225 6.583480 9.747312 10.711924 9.667836 8.492754 10.086471 8.918094 8.350173 9.067613 10.022453 3.656247 2.486601 5.480171 5.526649 4.231111 5.455432 6.088661 6.144352 0.000000 4.606521 5.001789 8.622043 2.843700 8.240873 7.159223 9.590036 8.827484 9.248904 2.889019 2.214610 7.026839 5.867527 4.054640 3.337741 4.281529 1.104939 2.850893 6.235955 8.486383 7.616237 7.003845 6.563171 9.394651 10.591383 9.609782 8.406904 9.920659 8.518986 8.716752 9.410823 10.252389 2.219291 3.099201 3.844113 4.262625 2.834078 4.502060 4.694407 5.060877 1.779866 0.000000 3.658178 4.463961 7.996880 2.759011 7.065379 6.479693 8.864208 8.504670 8.517391 3.446002 2.200397 5.996374 4.685695 3.481178 3.598808 4.935353 1.104068 3.529263 4.747789 7.092134 6.078872 6.426726 6.056356 8.769300 9.904666 8.695147 8.193382 9.599086 8.306061 8.064504 8.484013 9.584747 3.326528 2.508293 4.437192 4.168173 2.859248 5.253494 5.584110 5.402151 1.788227 1.791159 0.000000 3.689029 4.544568 6.310664 2.758779 7.003102 5.241953 7.652625 6.131517 6.694038 3.441415 2.201643 5.671669 5.014251 3.540243 4.927422 3.629603 3.530151 1.104319 5.980771 7.689854 7.285840 5.434544 4.235756 7.676019 8.424547 7.966818 5.371893 7.121048 6.082063 5.918514 7.185570 7.514944 3.287356 2.510913 5.570225 5.418445 5.226343 2.903283 4.458023 4.223788 3.809898 3.870005 4.377952 0.000000 4.422343 5.646605 7.788124 3.463691 7.993767 6.615600 9.111424 7.787116 8.030883 4.157335 2.175937 6.720963 5.766128 4.471228 5.442847 4.826902 2.803674 1.104275 6.393488 8.431251 7.754507 6.855520 5.676375 9.182779 9.931046 9.284229 7.033550 8.786463 7.784418 7.204439 8.371563 8.912590 3.640900 2.481858 6.065036 6.135403 5.406659 4.298303 5.518555 5.574964 2.584434 3.184774 3.808812 1.787669 0.000000 4.624624 5.053736 7.721619 2.849431 8.212462 6.513574 8.933434 7.530342 8.281793 2.894537 2.215256 6.863866 6.035143 4.091859 4.261591 3.397058 2.847369 1.105001 6.857944 8.803331 8.242691 6.475002 5.624491 8.795474 9.780379 9.220237 6.874889 8.549956 7.283381 7.590276 8.725863 9.136080 2.190951 3.099103 4.670673 5.060836 4.453207 2.926211 3.896203 4.329110 3.174179 2.686316 3.868428 1.792347 1.779115 0.000000 2.608298 4.247070 5.992400 4.365974 3.912226 4.709102 6.603954 7.116045 6.108817 5.694490 4.360312 3.432560 2.165831 3.659835 5.826793 6.680266 4.660222 5.707660 1.093803 3.432745 2.192089 5.072539 4.775257 6.871655 7.580801 6.038727 7.060853 8.052574 7.276817 5.905326 5.622779 7.193930 6.236768 3.570023 6.921637 5.594330 5.442946 6.916592 7.657900 6.507202 5.005175 5.625046 4.003839 5.880816 5.993346 6.560213 0.000000 5.276573 5.930241 4.849076 7.420511 2.090811 4.581539 4.582833 6.376206 4.656850 8.571252 7.942224 3.323632 3.865053 6.159728 8.628893 8.946595 8.685018 9.038328 3.429767 1.094174 2.190158 5.071446 5.379445 5.186323 5.204259 3.544410 6.828571 6.837722 6.781305 5.183332 3.657682 5.370840 9.444882 7.167281 9.642876 7.919021 8.628381 9.166864 9.927836 8.275014 9.172167 9.553252 8.121685 8.756918 9.503347 9.894958 4.361596 0.000000 4.593284 5.784267 6.250340 6.630943 3.414435 5.407071 6.408738 7.676219 6.121011 7.885621 6.830389 3.885532 3.434302 5.627502 7.854083 8.673198 7.200660 8.112551 2.184992 2.180245 1.093330 5.857341 5.881970 6.854749 7.233249 5.517572 7.873625 8.390841 7.982269 6.251771 5.264005 7.058602 8.578868 6.004173 8.921664 7.357194 7.546602 8.947546 9.653711 8.254675 7.536383 8.136041 6.485367 8.119189 8.411520 8.992477 2.549720 2.533941 0.000000 0.4313723 0.1884997 0.1576694 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= 262 262 262 262 262 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 16653 NPrTT= 83146 LenC2= 14763 LenP2D= 45703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.24D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 259 259 259 259 259 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -939.223861143952 -939.149263734476 0.074597409476 -939.513622527225 -0.364358792749 -939.432590912844 0.081031614381 -939.661452237569 -0.228861324725 -939.716346896022 -0.054894658454 -939.717204432348 -0.000857536325 -939.717683092473 -0.000478660125 -939.717708751309 -0.000025658837 -939.717957777754 -0.000249026445 -939.717960916758 -0.000003139004 -939.717960724200 0.000000192557 -939.717962127915 -0.000001403715 -939.717962255236 -0.000000127321 -939.717962260862 -0.000000005626 -939.717962261226 -0.000000000364 -939.717962261248 -0.000000000022 -939.717962261257 -0.000000000010 -939.717962261 18 9.363225545475e+02 -5.928693658649e+03 2.172077173675e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234108 IEndB= 234108 NGot= 402653184 MDV= 402506739 LenX= 402506739 LenY= 402435542 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.13699695e+00 -3.07754702e+00 9.82518568e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023053518 -0.028111594 0.020948695 -0.014189379 0.022672514 -0.025287972 -0.002770796 -0.001569957 0.007893337 -0.043388062 0.003423133 0.011758618 -0.006865480 0.002928029 -0.000557807 0.004358612 0.002865925 -0.017152851 -0.001117175 -0.007203794 0.002414403 -0.000580290 0.004429347 0.001661027 -0.004177939 -0.014394968 0.001958439 0.001791543 0.018517269 -0.023864047 0.002894813 -0.006301125 0.009535090 -0.001882356 -0.027644886 -0.016746295 -0.016963735 0.026927276 0.005268322 0.057398765 -0.019224599 0.003262850 0.009468056 0.011304609 0.000165378 0.002807553 -0.005425115 -0.012719435 0.002703994 0.003012380 0.011852778 -0.002399964 -0.011265492 0.000603622 0.010767660 0.013308348 0.013878420 -0.025391857 0.001098746 -0.012274216 0.003838105 0.008153030 0.008306809 -0.004310364 0.000918605 -0.001173196 0.004803173 -0.001231859 0.002831666 -0.002692482 0.003068218 -0.001572221 -0.001392025 -0.004540444 0.001992759 -0.001130175 0.004232387 -0.001946364 0.003999329 -0.001459029 -0.001709831 -0.000842508 -0.004032117 0.001194925 -0.001326761 -0.001236020 -0.004077707 0.003536828 0.004278967 0.001111605 0.002385540 0.005074932 -0.000712863 -0.001674153 -0.004483330 0.002727046 -0.001115093 -0.005902712 0.008415154 -0.006951330 0.003334004 0.000708081 0.005850430 0.000411246 -0.002473645 -0.005731440 0.000264138 -0.002537667 0.001815339 0.001475450 0.006041587 -0.000756482 -0.007347219 -0.000195108 0.005387163 -0.000164330 -0.002827070 -0.003959536 0.005027929 0.000724270 0.000617303 -0.003693591 0.004749361 0.005232381 -0.000442565 -0.003777310 -0.001210260 0.005211107 0.002188276 -0.004260561 -0.003210878 -0.005417168 0.001034305 -0.003813340 0.004910645 0.005348574 0.000841221 -0.002607985 0.005830723 0.000862580 0.002303061 -0.005831521 0.003627067 -0.001670740 -0.002011983 0.005430505 0.001895272 0.057398765 0.010411734 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -939.747881667815 -939.747894985306 -0.000013317490 -939.747894422604 0.000000562701 -939.747895081280 -0.000000658676 -939.747895091536 -0.000000010256 -939.747895093924 -0.000000002387 -939.747895094139 -0.000000000216 -939.747895094120 0.000000000019 -939.747895094 8 9.350185579312e+02 -5.809113051969e+03 2.113720076386e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234108 IEndB= 234108 NGot= 402653184 MDV= 402506739 LenX= 402506739 LenY= 402435542 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 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 -18.916946 -18.852806 -14.268147 -14.138461 -14.129280 -10.148658 -10.096726 -10.089059 -10.087188 -10.082498 -10.076647 -10.068796 -10.056124 -10.041007 -10.037850 -10.037033 -10.034455 -9.979251 -9.976555 -9.972344 -9.965433 -1.116164 -1.067115 -1.042165 -0.993987 -0.965747 -0.854490 -0.849309 -0.817393 -0.812248 -0.810545 -0.799410 -0.784844 -0.719660 -0.714161 -0.707855 -0.703169 -0.680632 -0.665827 -0.646206 -0.625132 -0.610463 -0.604414 -0.602046 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22.565805 22.570307 22.618290 31.318074 31.422568 31.431248 41.435825 41.475726 29.115642 29.116715 22.050173 22.046062 22.045548 15.958626 15.955644 15.955627 15.955861 15.954044 15.955816 15.955491 15.955327 15.954088 15.960265 15.960520 15.954887 15.956509 15.956502 15.956164 15.956067 2.420310 1.786957 2.698446 1.889063 1.993373 1.598010 1.760410 1.434191 1.432921 1.425080 1.584506 1.638772 1.585396 1.336438 1.700671 1.384243 1.550661 1.629181 1.473581 1.517904 1.283402 1.199173 1.389749 1.406662 1.260325 1.302745 1.070281 1.120017 1.674781 1.344249 1.451289 1.351885 1.415281 1.235685 1.277451 1.192681 1.173351 1.161501 1.198649 1.342891 1.437399 1.330929 1.611516 1.435107 1.114913 1.364802 1.055645 1.163736 1.303001 1.209617 1.388706 1.295528 1.232640 1.622065 1.621292 1.662176 1.969557 2.318446 2.004462 1.644063 1.629771 1.748856 2.272129 2.095194 1.710293 1.533180 1.736087 2.214146 1.942946 1.190768 1.171497 1.236971 1.167390 1.852942 1.193384 1.184576 1.145308 1.392386 1.166405 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2.835082 2.759065 2.801314 2.608141 2.605622 2.725307 2.708019 2.598933 2.627405 2.655553 2.734945 2.728272 2.678802 2.661261 2.662683 2.638749 2.622969 2.960476 2.723568 2.721136 2.779593 2.638585 2.726429 2.824710 2.711450 3.069841 3.221350 3.229603 2.935398 3.756779 4.100175 4.158157 5.274954 5.395010 57.404415 57.395713 57.388957 57.401914 57.413763 57.398268 57.398207 57.412958 57.406164 57.400663 57.397148 57.381106 57.381275 57.387881 57.389515 57.385836 80.068666 80.070797 80.071206 105.844413 105.840620 9.350185579312D+02 PT22491.100S 2017-05-12T23:00:15.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.335417 -0.227876 -0.093208 -0.155380 0.015235 -0.517349 -0.553050 -0.536620 -0.566961 -0.004401 -0.125244 0.022118 0.303663 0.239326 -0.721355 -0.729375 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0.86677 0.87187 0.88662 0.89330 0.90471 0.91379 0.92422 0.92532 0.94895 0.96363 0.97592 0.98671 0.99933 1.00573 1.01407 1.01941 1.02344 1.02728 1.02961 1.03893 1.06298 1.07197 1.07647 1.08740 1.09698 1.10031 1.11212 1.12667 1.13190 1.14368 1.15954 1.18776 1.22145 1.23180 1.27753 1.30930 1.33035 1.36321 1.40308 1.44677 1.63803 1.65982 22.22672 22.28315 22.37055 22.37472 22.41087 22.43535 22.44338 22.44485 22.45988 22.49228 22.53416 22.54039 22.55205 22.56581 22.57031 22.61829 31.31807 31.42257 31.43125 41.43582 41.47573 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 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6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13233 0.85937 0.94010 0.91411 1.02474 1.26609 1.14284 0.26772 0.46872 0.34284 1.13248 0.85920 0.96626 0.87401 1.21585 1.09700 1.08119 0.36664 0.41326 0.27949 1.15947 0.83082 0.82971 0.78022 0.99522 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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 O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.358860 -0.285383 -0.122850 -0.169015 -0.116589 -0.396984 -0.563496 -0.552584 -0.566902 0.001493 -0.112584 0.102356 0.268848 0.283848 -0.695768 -0.705811 -0.658514 -0.659339 -0.276450 -0.357517 -0.131855 0.326029 0.263592 0.253822 0.244044 0.329797 0.262441 0.263888 0.271635 0.257540 0.310417 0.249595 0.213118 0.261904 0.228015 0.257165 0.228898 0.221408 0.234699 0.243312 0.233860 0.218982 0.227373 0.217350 0.236220 0.218714 0.277636 0.264556 0.257944 1.00000 -2.14983140e+00 -2.54364925e+00 2.19821705e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.4643 -6.4653 0.5587 8.4836 -66.1125 -93.1903 -111.1807 17.5643 5.4906 15.8348 24.0487 -3.0291 -21.0195 17.5643 5.4906 15.8348 -81.6899 14.4870 -57.1078 -98.2481 -28.4564 -27.3178 -25.1268 24.7214 -12.4993 -36.1313 -5472.9843 -1640.5243 -1575.4312 -122.1013 61.0925 -136.9772 -207.9118 65.9358 -265.9095 -1104.3461 -1148.1103 -494.7529 -8.3316 10.4442 -92.0119 0 -939.7478951 9.107E-9 1.604E-5 17.8796059,-2.2520854,-15.6275205,13.0586281,4.0821338,11.7728212 C01 [X(C16H28N3O2)] -2.3961514 -2.1542422 -0.034858 @ -0.000025940 0.000038352 0.000058410 0.000014298 -0.000017130 0.000002667 -0.000031668 -0.000013780 -0.000031125 -0.000042605 -0.000000766 0.000004657 -0.000016481 -0.000024220 -0.000014765 0.000018180 -0.000036788 0.000015522 0.000046045 -0.000003930 0.000054369 0.000015009 -0.000020430 -0.000009156 0.000005212 -0.000001850 -0.000035084 -0.000013276 0.000009881 -0.000021689 0.000030824 -0.000005395 0.000013105 -0.000012457 0.000045380 -0.000018194 0.000042235 -0.000030248 0.000006708 0.000033493 0.000009179 -0.000060731 0.000003517 -0.000009840 0.000017232 0.000008444 0.000001446 0.000012903 -0.000023008 -0.000010447 -0.000002539 -0.000002072 0.000001002 0.000004669 -0.000008779 -0.000006688 0.000011940 0.000023752 0.000003675 0.000014706 -0.000007910 -0.000019161 -0.000008756 -0.000007457 0.000011585 -0.000007751 -0.000018494 0.000011408 0.000001613 -0.000008830 0.000002899 -0.000005936 -0.000004887 0.000010493 -0.000007354 -0.000004574 0.000007765 -0.000009498 0.000002483 0.000006531 -0.000000146 -0.000000687 0.000006001 -0.000003462 -0.000000914 0.000006202 -0.000004097 0.000001068 0.000005399 0.000003725 0.000007269 -0.000001849 0.000004279 0.000008055 -0.000009105 -0.000007348 -0.000000101 0.000001835 0.000000823 -0.000006485 0.000001227 0.000001634 -0.000002855 0.000005104 0.000006494 -0.000004810 0.000006696 -0.000002591 -0.000001556 0.000002200 0.000008417 0.000002629 0.000007214 0.000000435 -0.000001627 0.000009227 -0.000000464 -0.000004722 0.000009339 -0.000002140 0.000001838 0.000000095 0.000006470 -0.000001483 0.000003257 0.000006547 -0.000001458 -0.000000053 0.000008176 -0.000001333 -0.000001191 -0.000010678 -0.000001652 0.000001597 -0.000001531 0.000000003 0.000003868 -0.000003202 -0.000000433 -0.000001961 -0.000004180 -0.000000894 -0.000008329 0.000001621 -0.000004907 -0.000005693 0.000005297 266.19009999999986 AuxInfo=1/0/N:15,16,17,18,7,8,9,21,19,20,6,10,11,12,13,14,5,4,3,2,1/E:(1,2,3,4)(5,6,7)(12,13)/CRV:8.3,9.3,10.3,14.3,15.3,16.3,17.2,19.4,20.1/rA:49OO1N4NN2CCCCCCC3C3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s3;s4;s4;s5s6;s1s12;s1s2s4;s10;s10;s11;s11;s13;s5;s19s20;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000048674 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C16H28N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.19009999999986 1 1 AuxInfo=1/0/N:15,16,17,18,7,8,9,21,19,20,6,10,11,12,13,14,5,4,3,2,1/E:(1,2,3,4)(5,6,7)(12,13)/CRV:8.3,9.3,10.3,14.3,15.3,16.3,17.2,19.4,20.1/rA:49OO1N4NN2CCCCCCC3C3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s3;s4;s4;s5s6;s1s12;s1s2s4;s10;s10;s11;s11;s13;s5;s19s20;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24810.inp" -scrdir="/scratch/" chk=000048674-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 000048674 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 2 2 2 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 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 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| 0.000232 0.000069 0.101236 0.024695 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.437335e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1820.6265510130 266 616 266 80 80 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 49 49 49 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 0 0 0 266.19009999999986 AuxInfo=1/0/N:15,16,17,18,7,8,9,21,19,20,6,10,11,12,13,14,5,4,3,2,1/E:(1,2,3,4)(5,6,7)(12,13)/CRV:8.3,9.3,10.3,14.3,15.3,16.3,17.2,19.4,20.1/rA:49OO1N4NN2CCCCCCC3C3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s3;s4;s4;s5s6;s1s12;s1s2s4;s10;s10;s11;s11;s13;s5;s19s20;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.366808 0.000000 4.423966 4.290567 0.000000 2.336701 2.361859 5.829720 0.000000 3.736677 4.205962 2.938244 5.792758 0.000000 2.959550 2.851502 1.544339 4.380133 2.490799 0.000000 5.393887 4.850632 1.534137 6.782793 3.018608 2.531118 0.000000 5.134972 4.723782 1.528453 6.040485 4.431901 2.470481 2.487656 0.000000 4.867795 5.384716 1.528504 6.599788 3.078750 2.546213 2.503616 2.487036 0.000000 3.756217 2.885511 6.646968 1.512228 6.896411 5.281653 7.473634 6.627263 7.623167 0.000000 2.726943 3.727176 6.653066 1.507563 6.460834 5.253319 7.766354 6.895233 7.141297 2.591458 0.000000 2.497267 3.059726 2.610196 4.489385 1.365281 1.521862 3.216504 3.880560 3.043165 5.618385 5.184569 0.000000 1.413292 2.789985 3.885059 3.626144 2.428622 2.545256 4.612184 4.962560 4.218554 4.925853 4.110573 1.422137 0.000000 1.471604 1.260081 4.707200 1.358152 4.487259 3.193696 5.549987 5.139574 5.533274 2.464986 2.525174 3.206435 2.476816 0.000000 4.399755 3.089597 7.287611 2.531955 7.154198 5.880329 7.852297 7.428195 8.374535 1.544808 3.643695 6.024151 5.313494 3.060306 0.000000 4.394581 3.111518 6.193336 2.528926 7.076009 5.059356 7.011196 5.851415 7.298156 1.544865 3.661036 5.796811 5.457149 3.072776 2.571713 0.000000 3.794745 4.647194 8.008347 2.515701 7.444440 6.541151 9.012912 8.344253 8.507756 3.132195 1.545461 6.264807 5.027928 3.554324 3.693611 4.524203 0.000000 3.811033 4.693591 7.069581 2.516462 7.408752 5.854373 8.336299 7.018355 7.489934 3.131735 1.545550 6.083935 5.209210 3.588645 4.506295 3.732428 2.567319 0.000000 2.411774 3.870957 5.029803 4.494284 2.818669 3.837559 5.563521 6.248612 5.150277 5.812394 4.738330 2.444212 1.411935 3.511046 5.989143 6.581070 5.311662 5.995975 0.000000 4.183074 4.947996 4.285919 6.339432 1.362861 3.746595 4.283352 5.782880 4.219032 7.521057 6.850486 2.355726 2.771695 5.094345 7.639650 7.934231 7.619942 7.951263 2.424968 0.000000 3.704036 4.848548 5.197955 5.828495 2.433430 4.314419 5.433536 6.602427 5.155456 7.087845 6.143140 2.792751 2.433366 4.736144 7.156460 7.760139 6.699816 7.370415 1.409505 1.412367 0.000000 3.250117 2.251107 2.147139 4.183454 3.058345 1.104154 2.664010 2.720251 3.472220 4.815332 5.315973 2.158516 2.989353 2.990663 5.242228 4.482268 6.523609 5.971525 4.264149 4.259500 4.786551 0.000000 2.608615 2.888994 2.140192 3.826371 3.328143 1.104875 3.448461 2.549180 2.843689 4.789994 4.541819 2.156302 2.691334 2.868287 5.650053 4.535963 5.949629 4.940053 4.070747 4.466138 4.803497 1.776814 0.000000 5.515531 4.488657 2.153929 6.582589 3.585848 2.746815 1.101077 2.682464 3.451619 7.070221 7.726725 3.586303 4.868201 5.381516 7.329046 6.511961 8.926408 8.315158 5.883791 4.825149 5.870893 2.414980 3.658599 0.000000 6.381504 5.903297 2.152680 7.771172 3.871398 3.476459 1.101287 2.718415 2.694880 8.443050 8.715034 4.195507 5.606697 6.576292 8.876952 7.876218 10.011348 9.182206 6.525232 5.064101 6.300794 3.677652 4.262850 1.805739 0.000000 5.259770 4.913876 2.137363 6.888970 2.238982 2.731962 1.099079 3.429080 2.736830 7.693924 7.820346 2.850323 4.241287 5.578223 7.953441 7.440098 8.962841 8.556177 4.961675 3.362217 4.611908 2.960489 3.767131 1.809311 1.820058 0.000000 4.919150 4.844802 2.158704 5.731335 4.849527 2.738588 3.446289 1.100860 2.675653 6.381194 6.403527 4.107172 4.973054 5.004988 7.377485 5.614552 7.911972 6.336488 6.291734 6.142961 6.801556 3.169134 2.355284 3.715460 3.694686 4.266831 0.000000 6.187213 5.772212 2.153696 7.139131 5.052806 3.433246 2.662965 1.100630 2.748336 7.692488 7.977793 4.731920 5.914899 6.232805 8.473776 6.843929 9.436744 8.046971 7.136283 6.388268 7.345783 3.682373 3.603484 2.946882 2.426353 3.682373 1.801580 0.000000 5.172271 4.268893 2.155735 5.722784 4.790434 2.635960 2.753094 1.100743 3.442676 6.084260 6.756446 4.128567 5.120119 4.866214 6.789373 5.174014 8.152849 6.907337 6.454112 6.142175 6.897465 2.421211 2.761271 2.485012 3.137407 3.723495 1.802359 1.801005 0.000000 4.503520 5.367349 2.154836 6.191100 3.563963 2.717491 3.456092 2.757721 1.101141 7.290339 6.543113 3.210581 4.095158 5.277426 8.200058 7.011322 7.950724 6.752525 5.068016 4.604090 5.289999 3.746322 2.580813 4.282900 3.722483 3.707857 2.486276 3.182207 3.728089 0.000000 4.858943 5.543332 2.145049 6.839727 2.380552 2.831389 2.679838 3.433758 1.097927 7.958297 7.343817 2.762569 3.940467 5.686042 8.580683 7.813794 8.600098 7.874514 4.616248 3.338673 4.373417 3.769630 3.330524 3.704475 2.961374 2.452343 3.708099 3.707484 4.271401 1.805876 0.000000 5.943418 6.325831 2.147618 7.578909 3.990539 3.482280 2.758725 2.652161 1.101136 8.528305 8.135455 4.099086 5.314276 6.540567 9.303113 8.068698 9.537627 8.378096 6.223524 5.094669 6.134276 4.278655 3.765125 3.730899 2.488946 3.157427 2.913851 2.450710 3.687455 1.804378 1.807392 0.000000 4.412481 3.936370 7.547119 2.080238 7.804683 6.196174 8.468131 7.464578 8.427432 1.104314 2.510017 6.501951 5.696323 3.320638 2.159026 2.158191 2.752757 2.727914 6.496300 8.374750 7.835209 5.822254 5.588890 8.107389 9.417592 8.698286 7.099859 8.524953 6.967578 7.988087 8.784499 9.330645 0.000000 2.132605 3.816160 6.217455 2.094334 5.787259 4.848494 7.366754 6.632507 6.514021 3.475442 1.100187 4.576991 3.425604 2.557841 4.426095 4.435136 2.159620 2.158998 3.949362 6.087271 5.337173 5.114270 4.158445 7.471549 8.297510 7.329471 6.133362 7.693155 6.654546 5.879051 6.620731 7.536523 3.571142 0.000000 5.466985 4.012013 8.097329 3.476396 8.146187 6.762061 8.613646 8.098889 9.257011 2.176804 4.495744 7.025304 6.387981 4.089913 1.104550 2.806690 4.436942 5.134635 7.085201 8.673495 8.229861 6.042237 6.523148 7.998712 9.604839 8.785427 8.057882 9.108176 7.364654 9.096628 9.523038 10.138648 2.484153 5.379645 0.000000 4.231711 2.476315 6.672902 2.853173 6.469501 5.304787 7.066420 6.901410 7.846323 2.197643 4.186065 5.439200 4.896544 2.866637 1.102010 2.843410 4.423104 5.158844 5.596892 6.983291 6.630091 4.552375 5.266496 6.480986 8.100856 7.132919 7.003384 7.914738 6.221807 7.807761 8.006142 8.755494 3.087852 4.777235 1.788627 0.000000 4.463967 3.597522 7.856927 2.766055 7.345362 6.374769 8.428142 8.153760 8.834102 2.198855 3.546949 6.268706 5.356186 3.352742 1.104055 3.531404 3.176367 4.618456 5.788202 7.642505 6.973462 5.842446 6.159270 7.983163 9.488195 8.404787 8.080526 9.221779 7.603428 8.628111 8.930785 9.821533 2.504013 4.275832 1.786506 1.793814 0.000000 4.459399 3.633567 6.056801 2.764289 7.219900 5.040142 7.058529 5.558841 7.028491 2.200147 3.579270 5.897306 5.600885 3.376097 3.532439 1.104786 4.659753 3.238632 6.798445 8.141638 8.001142 4.647738 4.320655 6.674039 7.846339 7.567168 5.134558 6.527762 4.996851 6.613200 7.644326 7.748643 2.502391 4.294509 3.810086 3.862794 4.376356 0.000000 5.462372 4.026683 7.119659 3.474685 8.075043 6.054954 7.846491 6.670207 8.287839 2.177404 4.511747 6.828299 6.507555 4.098406 2.805298 1.104415 5.155309 4.469296 7.594251 8.933750 8.761703 5.389074 5.578224 7.249050 8.679288 8.317624 6.470086 7.602691 5.895705 8.033371 8.832058 9.010033 2.485926 5.388545 2.587276 3.177605 3.809528 1.786628 0.000000 4.224362 2.500999 5.405488 2.847983 6.378155 4.337531 6.079068 5.090142 6.637971 2.194467 4.200400 5.175043 5.055962 2.877696 2.837732 1.102604 5.160187 4.471796 6.246563 7.314405 7.298748 3.611829 3.994788 5.500815 6.944424 6.531902 5.029214 6.062116 4.320053 6.496495 7.144849 7.376665 3.085265 4.784749 3.175333 2.665061 3.855336 1.800147 1.786126 0.000000 4.413084 5.610432 8.659232 3.464155 8.032912 7.238767 9.742912 9.011612 8.998943 4.156185 2.177016 6.891578 5.607395 4.446419 4.785556 5.464961 1.104357 2.801520 5.758425 8.123753 7.122266 7.348225 6.583480 9.747311 10.711923 9.667837 8.492754 10.086471 8.918094 8.350173 9.067613 10.022453 3.656248 2.486601 5.480171 5.526649 4.231110 5.455432 6.088661 6.144352 0.000000 4.606520 5.001788 8.622042 2.843700 8.240873 7.159222 9.590035 8.827484 9.248904 2.889018 2.214610 7.026838 5.867526 4.054640 3.337740 4.281529 1.104938 2.850893 6.235955 8.486383 7.616236 7.003845 6.563171 9.394651 10.591382 9.609782 8.406903 9.920659 8.518986 8.716752 9.410823 10.252389 2.219291 3.099200 3.844113 4.262625 2.834078 4.502060 4.694406 5.060876 1.779866 0.000000 3.658177 4.463960 7.996879 2.759011 7.065379 6.479693 8.864208 8.504670 8.517391 3.446002 2.200397 5.996374 4.685695 3.481178 3.598808 4.935353 1.104068 3.529264 4.747789 7.092134 6.078871 6.426726 6.056356 8.769300 9.904666 8.695147 8.193382 9.599087 8.306062 8.064504 8.484013 9.584747 3.326529 2.508293 4.437192 4.168173 2.859248 5.253494 5.584109 5.402151 1.788226 1.791159 0.000000 3.689029 4.544568 6.310663 2.758778 7.003102 5.241952 7.652624 6.131516 6.694038 3.441415 2.201644 5.671668 5.014250 3.540243 4.927422 3.629602 3.530151 1.104319 5.980771 7.689854 7.285839 5.434544 4.235755 7.676019 8.424546 7.966818 5.371891 7.121048 6.082062 5.918514 7.185570 7.514944 3.287356 2.510913 5.570225 5.418445 5.226344 2.903282 4.458023 4.223788 3.809899 3.870005 4.377953 0.000000 4.422344 5.646605 7.788124 3.463691 7.993768 6.615600 9.111424 7.787117 8.030884 4.157335 2.175937 6.720963 5.766128 4.471229 5.442848 4.826903 2.803675 1.104276 6.393488 8.431251 7.754507 6.855521 5.676376 9.182779 9.931046 9.284230 7.033550 8.786463 7.784418 7.204440 8.371564 8.912591 3.640900 2.481859 6.065037 6.135404 5.406659 4.298303 5.518555 5.574965 2.584434 3.184774 3.808812 1.787670 0.000000 4.624624 5.053736 7.721619 2.849431 8.212463 6.513574 8.933434 7.530342 8.281793 2.894537 2.215256 6.863865 6.035143 4.091859 4.261592 3.397059 2.847368 1.105000 6.857944 8.803331 8.242690 6.475002 5.624492 8.795474 9.780379 9.220238 6.874888 8.549956 7.283381 7.590276 8.725863 9.136080 2.190951 3.099102 4.670674 5.060837 4.453207 2.926211 3.896203 4.329111 3.174179 2.686316 3.868428 1.792347 1.779114 0.000000 2.608298 4.247070 5.992400 4.365974 3.912226 4.709102 6.603954 7.116045 6.108817 5.694490 4.360312 3.432560 2.165831 3.659836 5.826792 6.680266 4.660223 5.707660 1.093803 3.432745 2.192089 5.072539 4.775257 6.871655 7.580800 6.038728 7.060853 8.052574 7.276818 5.905326 5.622779 7.193930 6.236768 3.570023 6.921637 5.594330 5.442946 6.916592 7.657900 6.507202 5.005175 5.625046 4.003839 5.880817 5.993347 6.560213 0.000000 5.276573 5.930240 4.849075 7.420510 2.090811 4.581539 4.582833 6.376206 4.656850 8.571252 7.942223 3.323631 3.865052 6.159728 8.628892 8.946595 8.685018 9.038328 3.429766 1.094174 2.190158 5.071446 5.379444 5.186323 5.204258 3.544410 6.828571 6.837722 6.781306 5.183331 3.657681 5.370839 9.444881 7.167281 9.642875 7.919020 8.628380 9.166863 9.927835 8.275014 9.172166 9.553251 8.121684 8.756917 9.503347 9.894957 4.361596 0.000000 4.593284 5.784267 6.250340 6.630942 3.414436 5.407071 6.408738 7.676219 6.121011 7.885621 6.830389 3.885533 3.434303 5.627503 7.854082 8.673199 7.200661 8.112551 2.184992 2.180245 1.093331 5.857341 5.881970 6.854749 7.233249 5.517573 7.873625 8.390841 7.982270 6.251771 5.264005 7.058602 8.578868 6.004173 8.921664 7.357194 7.546603 8.947547 9.653711 8.254675 7.536383 8.136041 6.485367 8.119190 8.411520 8.992477 2.549720 2.533941 0.000000 C16H28N3O2(1+) 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 0 0 0 266.19009999999986 AuxInfo=1/0/N:15,16,17,18,7,8,9,21,19,20,6,10,11,12,13,14,5,4,3,2,1/E:(1,2,3,4)(5,6,7)(12,13)/CRV:8.3,9.3,10.3,14.3,15.3,16.3,17.2,19.4,20.1/rA:49OO1N4NN2CCCCCCC3C3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s3;s4;s4;s5s6;s1s12;s1s2s4;s10;s10;s11;s11;s13;s5;s19s20;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4313724 0.1884998 0.1576694 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= 16653 NPrTT= 83146 LenC2= 14763 LenP2D= 45703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.24D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 259 259 259 260 260 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -939.286764855910 -939.206188636827 0.080576219083 -939.534218357554 -0.328029720727 -939.482035178182 0.052183179372 -939.695223305700 -0.213188127517 -939.745809574237 -0.050586268537 -939.746951018841 -0.001141444604 -939.747659256032 -0.000708237191 -939.747692787245 -0.000033531213 -939.747698057821 -0.000005270576 -939.747843686070 -0.000145628249 -939.747846402689 -0.000002716619 -939.747844825301 0.000001577389 -939.747847047876 -0.000002222575 -939.747847122136 -0.000000074260 -939.747847125420 -0.000000003284 -939.747847125542 -0.000000000122 -939.747847125597 -0.000000000055 -939.747847125595 0.000000000001 -939.747847126 19 9.350187937871e+02 -5.809112905430e+03 2.113719713504e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234556 IEndB= 234556 NGot= 402653184 MDV= 402506291 LenX= 402506291 LenY= 402435094 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652424 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= 780000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 3.15D+02 7.72D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 1.08D+02 2.01D+00. 147 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 2.86D-01 3.94D-02. 147 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 4.66D-05 4.40D-04. 71 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 6.04D-09 6.00D-06. 4 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 4.44D-13 8.19D-08. 2 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 4.66D-16 1.46D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 665 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.734 -8.124 209.927 11.405 -0.869 152.000 388.304 -11.791 352.607 42.552 6.278 260.781 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7682.800S 2017-05-12T23:32:36.000+02:00 -18.91695 -18.85283 -14.26814 -14.13847 -14.12929 -10.14869 -10.09673 -10.08904 -10.08718 -10.08250 -10.07664 -10.06879 -10.05614 -10.04101 -10.03784 -10.03703 -10.03446 -9.97925 -9.97655 -9.97234 -9.96543 -1.11617 -1.06711 -1.04218 -0.99399 -0.96576 -0.85449 -0.84931 -0.81739 -0.81225 -0.81054 -0.79941 -0.78484 -0.71966 -0.71416 -0.70786 -0.70317 -0.68063 -0.66583 -0.64621 -0.62513 -0.61046 -0.60441 -0.60204 -0.56857 -0.56185 -0.55297 -0.53985 -0.53267 -0.52304 -0.51903 -0.51049 -0.50727 -0.50307 -0.49566 -0.49320 -0.49164 -0.48969 -0.48719 -0.47838 -0.47535 -0.47083 -0.46228 -0.45393 -0.45180 -0.45037 -0.43537 -0.42754 -0.42123 -0.41295 -0.40514 -0.39296 -0.38928 -0.38645 -0.38069 -0.37152 -0.35005 -0.33507 -0.33164 -0.31096 -0.18498 -0.17004 -0.11728 -0.11600 -0.07291 -0.06798 -0.06391 -0.06201 -0.04528 -0.04098 -0.01786 -0.01352 -0.00822 -0.00297 0.00092 0.00198 0.00669 0.00937 0.01279 0.01615 0.02203 0.02797 0.03069 0.03481 0.03627 0.03827 0.03892 0.04308 0.04649 0.04966 0.05699 0.06469 0.06907 0.07754 0.08497 0.08563 0.08770 0.08994 0.09501 0.09949 0.10288 0.11180 0.11590 0.12049 0.12236 0.12698 0.13415 0.13918 0.14430 0.14588 0.14852 0.14911 0.16287 0.16551 0.16975 0.17731 0.18111 0.18692 0.18747 0.19155 0.19755 0.20110 0.20571 0.21344 0.22031 0.22448 0.22536 0.23397 0.23808 0.24338 0.25027 0.25424 0.25601 0.26137 0.26537 0.27079 0.27373 0.28135 0.28511 0.29255 0.29842 0.32055 0.32667 0.33100 0.33611 0.34067 0.35206 0.35679 0.37889 0.39063 0.40617 0.42780 0.43450 0.45122 0.45481 0.46020 0.47298 0.48246 0.48879 0.50605 0.51096 0.53417 0.54546 0.55543 0.58440 0.59377 0.63881 0.66982 0.67548 0.68387 0.69604 0.70275 0.72546 0.74491 0.75940 0.77694 0.78424 0.79611 0.79978 0.80479 0.81296 0.83575 0.84792 0.86678 0.87187 0.88664 0.89327 0.90471 0.91378 0.92423 0.92533 0.94896 0.96362 0.97594 0.98670 0.99932 1.00572 1.01406 1.01941 1.02343 1.02728 1.02961 1.03892 1.06298 1.07197 1.07646 1.08739 1.09697 1.10029 1.11212 1.12667 1.13190 1.14369 1.15953 1.18773 1.22145 1.23179 1.27752 1.30929 1.33035 1.36317 1.40309 1.44679 1.63797 1.65971 22.22672 22.28313 22.37055 22.37472 22.41088 22.43535 22.44338 22.44485 22.45988 22.49229 22.53417 22.54039 22.55205 22.56581 22.57031 22.61829 31.31808 31.42256 31.43124 41.43581 41.47570 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 47 48 49 O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.358769 -0.285227 -0.122760 -0.169081 -0.116365 -0.396986 -0.563404 -0.552643 -0.566929 0.001713 -0.112296 0.101932 0.269065 0.283459 -0.695787 -0.705818 -0.658471 -0.659394 -0.276439 -0.357577 -0.131738 0.326063 0.263595 0.253793 0.244012 0.329756 0.262452 0.263894 0.271659 0.257550 0.310371 0.249603 0.213084 0.261833 0.228003 0.257164 0.228873 0.221389 0.234689 0.243319 0.233835 0.218929 0.227355 0.217344 0.236206 0.218682 0.277617 0.264521 0.257922 1.00000 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 O O N N N C C C C C C C C C C C C C C C C -0.358769 -0.285227 -0.122760 -0.169081 -0.116365 0.192671 0.264156 0.245362 0.250595 0.214797 0.149538 0.101932 0.269065 0.283459 0.018253 -0.006420 0.021648 0.012838 0.001178 -0.093056 0.126184 1.00000 -2.68423525e+00 -1.33714528e+00 1.17895862e+00 2.37734145e+02 -8.12427526e+00 2.09926893e+02 1.14054547e+01 -8.69320577e-01 1.52000428e+02 -18.7162 -12.7248 -0.0002 0.0004 0.0006 4.0790 14.3464 15.4098 33.9675 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.7110 13.9523 32.8931 48.1940 63.5228 70.3723 88.7018 114.3878 124.0632 153.2710 161.0515 176.7978 192.1136 199.7234 215.5307 217.6276 227.5421 232.2812 237.3825 251.6382 266.6298 275.2983 296.0457 304.5703 326.7856 332.1842 346.8244 383.8712 405.9490 408.8461 428.9279 450.0956 473.0500 489.9535 508.7092 511.4008 528.4748 581.2786 609.7367 613.6125 679.6032 701.2771 729.7339 750.2456 776.4946 828.4385 830.4039 864.9070 878.4295 897.7847 907.6145 917.7398 921.3679 922.3739 937.7357 942.1449 942.5167 945.8871 978.8995 993.7275 1015.1562 1049.5434 1055.9575 1074.0648 1106.5081 1112.5164 1117.6117 1131.9974 1150.2793 1151.2887 1161.7552 1166.7628 1187.3909 1197.9168 1218.7671 1229.8713 1255.5325 1269.1860 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