Gaussian 09 GINC-KIMIK2132 CBGUSER 000048682 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 384.28139999999973 1 1 AuxInfo=1/0/N:27,28,12,13,14,23,24,16,25,26,18,15,21,11,22,19,17,20,10,8,9,7,3,4,5,6,2,1/E:(1,2)(3,4,5)(6,7)(9,10)(25,26)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,22.4,23.1,25.1,26.1/rA:51SOO1OO1O1N4N2NN2C3CCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;;s8;s7;s7;s7;s7;s11;s11;s2s15;s16;s8s17s18;s2s3s9;s10;s1;s21;s21;s22s23;s22s24;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s18;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18364.inp" -scrdir="/scratch/" chk=000048682.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000048682 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 32 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R50 R51 R52 1 1 1 1 2 2 3 4 7 7 7 7 8 8 9 9 9 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 21 21 22 22 23 23 24 24 25 26 27 27 27 28 28 28 4 5 6 22 17 20 20 51 11 12 13 14 10 19 20 27 28 21 15 16 29 30 31 32 33 34 35 36 37 17 38 18 39 19 19 40 23 24 25 26 25 41 26 42 43 44 45 46 47 48 49 50 1.635 1.4558 1.4549 1.7458 1.3627 1.4131 1.2305 0.9862 1.5307 1.526 1.5262 1.5271 1.253 1.4 1.3992 1.4559 1.4593 1.4054 1.3546 1.3547 1.0934 1.0949 1.0947 1.0934 1.0948 1.0948 1.0951 1.0962 1.0949 1.3949 1.081 1.3947 1.0831 1.395 1.3949 1.087 1.3913 1.3915 1.3949 1.3949 1.3948 1.0867 1.3948 1.0865 1.0863 1.0864 1.0929 1.0938 1.0938 1.0939 1.0939 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 17 1 11 11 11 12 12 13 10 20 20 27 8 7 7 15 7 7 7 29 29 30 7 7 7 32 32 33 7 7 7 35 35 36 11 11 17 11 11 18 2 2 15 16 16 19 8 8 17 2 2 3 10 10 23 1 1 25 21 21 25 21 21 26 22 22 23 22 22 24 9 9 9 45 45 46 9 9 9 48 48 49 1 1 1 1 1 1 2 4 7 7 7 7 7 7 8 9 9 9 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 5 6 22 6 22 22 20 51 12 13 14 13 14 14 19 27 28 28 21 15 16 16 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 38 38 18 39 39 15 19 19 19 40 40 17 18 18 3 9 9 23 24 24 25 26 26 25 41 41 26 42 42 23 43 43 24 44 44 45 46 47 46 47 47 48 49 50 49 50 50 106.945 108.0694 105.2373 120.6383 108.0088 106.9606 115.5135 115.3838 108.7541 108.764 112.2144 110.8435 108.1561 108.1227 109.9191 120.1681 123.807 116.0247 109.9402 116.9058 116.8985 126.1958 110.0128 108.0563 108.6929 108.924 111.0563 110.0478 109.9664 108.0634 108.6808 108.9885 111.0142 110.0776 109.658 107.6746 109.6778 108.249 113.1858 108.229 116.9006 126.5636 116.5358 116.9073 124.4995 118.5932 119.2583 120.7489 119.9928 119.9956 119.4419 120.5625 120.5903 119.4018 120.0079 121.993 113.7678 124.2392 119.7552 119.7573 120.4875 120.0258 119.9791 119.9951 119.7512 120.7091 119.5395 119.7653 120.7594 119.4751 120.0106 121.3243 118.6633 119.9903 121.2891 118.7191 111.6992 108.7462 108.7954 108.9677 108.9979 109.6135 108.6495 108.6 112.2647 109.5402 108.9004 108.8569 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 22 4 4 5 5 6 6 20 20 17 17 12 12 13 13 14 14 11 11 11 13 13 13 14 14 14 11 11 11 12 12 12 14 14 14 11 11 11 12 12 12 13 13 13 19 10 10 27 27 28 28 20 20 20 28 28 28 20 20 20 27 27 27 8 8 7 7 16 16 7 7 15 15 11 11 38 38 11 11 39 39 2 2 15 15 16 16 40 40 10 10 24 24 10 10 23 23 1 1 26 26 1 1 25 25 21 21 41 41 21 21 42 42 1 1 1 1 1 1 1 1 1 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 4 4 4 22 22 22 22 22 22 17 17 20 20 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 19 19 20 20 20 20 27 27 27 27 27 27 28 28 28 28 28 28 21 21 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 51 51 51 25 26 25 26 25 26 15 19 3 9 15 16 15 16 15 16 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 21 17 18 2 3 2 3 45 46 47 45 46 47 48 49 50 48 49 50 23 24 17 38 17 38 18 39 18 39 2 19 2 19 19 40 19 40 8 18 8 18 8 17 8 17 25 41 25 41 26 42 26 42 23 43 23 43 24 44 24 44 22 43 22 43 22 44 22 44 -52.883 175.8333 61.8231 89.9951 -90.0324 -156.0394 23.9331 -24.7866 155.1859 -89.9965 90.0191 -0.0085 179.9968 -119.9592 59.9942 119.2297 -60.8169 -0.3472 179.6062 -65.757 175.4417 56.0393 53.7657 -65.0356 175.5619 172.1336 53.3323 -66.0702 65.4384 -175.7047 -56.2693 -54.0783 64.7786 -175.7861 -172.4665 -53.6096 65.8258 -62.2859 -179.8559 62.5872 57.6748 -59.8952 -177.4521 177.7632 60.1932 -57.3637 179.9845 -89.9843 90.0038 179.9935 -0.0011 -0.1752 179.8302 -0.1434 -120.4397 120.2231 -179.9874 59.7163 -59.6209 -120.3828 120.5367 0.1208 59.4549 -59.6256 179.9585 89.996 -89.9814 179.9612 0.0066 0.0127 -179.9419 -179.9593 0.1114 -0.0108 -179.9401 -179.9996 -0.015 -0.0403 179.9442 0.0113 179.9789 179.9449 -0.0875 -0.011 -179.999 -179.9954 0.0166 179.9971 -0.0147 0.0299 -179.9819 -179.9787 0.1715 -0.0015 -179.8513 179.9795 -0.1567 0.0023 179.866 179.9813 -0.5097 0.0088 179.5178 -179.9805 0.4751 -0.008 -179.5524 -0.0041 -179.5261 179.8475 0.3255 0.0025 179.5585 -179.863 -0.307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 265 306 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 51 51 51 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= 23871 NPrTT= 120951 LenC2= 18342 LenP2D= 55320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 3.16D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 51 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00172 0.00227 0.00238 0.00251 0.00290 0.00436 0.00564 0.00816 0.00862 0.01120 0.01181 0.01528 0.01714 0.01744 0.02031 0.02092 0.02101 0.02112 0.02151 0.02166 0.02167 0.02177 0.02179 0.02196 0.02212 0.02278 0.02379 0.02464 0.02546 0.02615 0.03003 0.05093 0.05447 0.05633 0.05773 0.05792 0.05847 0.05894 0.05955 0.06456 0.06474 0.07204 0.07545 0.07587 0.07654 0.07670 0.09486 0.10562 0.11974 0.13146 0.14817 0.15181 0.15370 0.15701 0.15814 0.15846 0.15912 0.15934 0.15976 0.15989 0.16000 0.16001 0.16004 0.16011 0.16016 0.16022 0.16045 0.16070 0.16099 0.16122 0.16183 0.16422 0.16493 0.16779 0.17736 0.17882 0.19906 0.21201 0.22198 0.22361 0.22862 0.23241 0.23930 0.24293 0.24657 0.24892 0.24992 0.25180 0.25483 0.26160 0.26271 0.29017 0.29451 0.29835 0.30092 0.31418 0.33843 0.34083 0.34127 0.34208 0.34255 0.34262 0.34273 0.34278 0.34302 0.34352 0.34369 0.34398 0.34410 0.34549 0.34626 0.34847 0.34954 0.35112 0.35238 0.35244 0.35261 0.35369 0.35458 0.35696 0.36144 0.37599 0.38550 0.39613 0.42243 0.42464 0.42740 0.44095 0.45025 0.46124 0.46266 0.46481 0.46623 0.47074 0.48467 0.49694 0.50072 0.52017 0.53922 0.54336 0.55821 0.58746 0.83105 0.87427 0.89433 0.95734 RFO step: Lambda=-6.89527805D-08. 1 2 3 0.00151337 0.00000138 0.00000000 0.00000109 0.00000004 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 R50 R51 R52 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 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 3.50114 3.05318 3.05428 3.55370 2.62666 2.74100 2.38183 1.89324 2.89522 2.90215 2.90285 2.89251 2.47348 2.70372 2.57402 2.79370 2.79352 2.70194 2.64967 2.67359 2.07520 2.08073 2.07834 2.07557 2.08083 2.07836 2.07720 2.07983 2.07711 2.68410 2.05915 2.65158 2.06833 2.70519 2.68455 2.06697 2.69403 2.68540 2.66118 2.65163 2.65462 2.06615 2.66361 2.06722 2.06839 2.06759 2.07707 2.08799 2.08799 2.08906 2.08881 2.07338 1.90887 1.90622 1.64632 2.11917 1.91371 1.91074 2.17039 1.89065 1.90965 1.90802 1.96859 1.91622 1.88011 1.88062 1.97924 2.06719 2.18150 2.03447 2.00358 2.08854 2.06405 2.13057 1.91096 1.89935 1.89305 1.91926 1.91256 1.92835 1.91124 1.89925 1.89275 1.91976 1.91206 1.92847 1.91397 1.88158 1.91505 1.91556 1.92227 1.91496 2.07548 2.17009 2.03761 2.06866 2.13686 2.07765 2.16878 2.01385 2.10039 2.12082 2.11029 2.05205 2.04891 2.16310 2.07041 2.15235 1.90649 2.22435 2.17246 2.00203 2.10851 2.05484 2.05631 2.17173 2.08713 2.07998 2.11605 2.09595 2.07237 2.11485 2.05592 2.09964 2.12745 2.04701 2.10754 2.12850 1.91155 1.91883 1.91869 1.90768 1.90807 1.89889 1.91475 1.91010 1.92507 1.89408 1.90768 1.91187 1.15646 -1.20064 3.12141 1.56481 -1.60188 -2.75758 0.35892 -0.39245 2.72405 -0.06573 3.09540 -0.00299 3.13898 -2.10430 1.04458 2.07985 -1.05446 -0.01200 3.13689 -1.04530 3.13964 1.04102 1.04872 -1.04953 3.13504 3.09208 0.99384 -1.10479 1.05313 -3.13109 -1.03256 -1.04188 1.05708 -3.12757 -3.08492 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0.00004 -0.00001 0.00009 0.00043 0.00032 0.00035 0.00027 -0.00002 -0.00005 -0.00001 -0.00005 -0.00002 -0.00005 -0.00005 -0.00005 -0.00006 -0.00004 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00004 0.00003 -0.00011 -0.00012 -0.00012 -0.00012 -0.00012 -0.00013 -0.00013 -0.00013 -0.00014 0.00041 0.00027 0.00027 -0.00008 -0.00017 0.00043 0.00035 0.00043 0.00042 0.00042 -0.00005 -0.00006 -0.00005 -0.00217 -0.00217 -0.00217 -0.00166 -0.00166 -0.00166 0.00022 0.00016 -0.00004 0.00002 -0.00001 0.00005 0.00007 0.00006 0.00004 0.00003 -0.00017 -0.00006 -0.00023 -0.00012 0.00000 -0.00001 0.00001 0.00000 0.00021 0.00020 0.00010 0.00009 -0.00007 -0.00007 -0.00006 -0.00005 -0.00007 -0.00004 0.00000 0.00003 0.00000 0.00001 -0.00006 -0.00005 0.00010 0.00013 -0.00001 0.00002 -0.00016 -0.00012 -0.00005 -0.00001 0.00003 0.00000 0.00000 -0.00002 0.00008 0.00004 0.00007 0.00003 -0.00051 0.00010 -0.00003 0.00002 0.00003 0.00010 -0.00001 -0.00001 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0.00000 0.00006 0.00001 -0.00002 -0.00004 0.00002 0.00000 0.00002 -0.00002 0.00005 -0.00002 -0.00001 0.00003 -0.00003 0.00085 0.00080 0.00071 -0.00095 -0.00094 -0.00091 -0.00090 -0.00096 -0.00095 -0.00127 -0.00098 0.00077 0.00041 -0.00007 -0.00028 -0.00010 -0.00031 -0.00008 -0.00029 -0.00005 -0.00006 -0.00006 0.00003 0.00002 0.00002 -0.00003 -0.00005 -0.00004 0.00001 -0.00001 -0.00001 -0.00002 -0.00004 -0.00004 0.00002 0.00000 0.00000 -0.00012 -0.00009 -0.00012 -0.00012 -0.00010 -0.00013 -0.00017 -0.00014 -0.00017 0.00008 -0.00007 0.00000 0.00037 -0.00001 0.00076 0.00038 0.00011 0.00009 0.00009 -0.00025 -0.00027 -0.00027 -0.00108 -0.00108 -0.00107 -0.00069 -0.00070 -0.00068 0.00065 0.00054 -0.00007 -0.00034 0.00015 -0.00012 0.00019 0.00010 -0.00003 -0.00011 0.00013 -0.00017 0.00038 0.00008 -0.00008 -0.00003 0.00000 0.00005 -0.00014 -0.00021 0.00014 0.00007 -0.00002 0.00006 -0.00006 0.00001 0.00002 -0.00007 0.00013 0.00005 0.00007 0.00002 -0.00004 -0.00009 -0.00004 -0.00005 -0.00006 -0.00007 0.00014 -0.00004 0.00015 -0.00003 -0.00009 -0.00008 0.00000 0.00001 -0.00010 0.00008 -0.00004 0.00014 -0.00034 -0.00008 -0.00008 0.00005 0.00007 -0.00001 0.00001 -0.00001 -0.00006 0.00003 0.00000 0.00000 0.00005 -0.00004 0.00002 0.00002 0.00000 -0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00003 0.00001 0.00000 0.00004 0.00002 -0.00001 -0.00005 -0.00001 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00003 0.00003 -0.00001 0.00015 -0.00011 -0.00004 0.00002 -0.00014 0.00011 0.00000 0.00005 -0.00001 0.00008 -0.00001 -0.00002 0.00000 -0.00005 -0.00005 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00005 -0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00003 0.00002 -0.00003 0.00000 0.00001 -0.00004 0.00003 -0.00003 0.00001 0.00002 0.00002 0.00002 -0.00004 0.00005 -0.00001 -0.00005 0.00006 0.00003 -0.00008 0.00017 -0.00015 -0.00001 -0.00006 0.00002 0.00004 -0.00002 -0.00003 0.00005 0.00005 -0.00008 0.00003 0.00002 -0.00004 0.00002 -0.00008 0.00004 0.00004 0.00000 0.00001 -0.00007 0.00002 0.00001 0.00002 -0.00009 0.00016 -0.00004 -0.00003 0.00007 -0.00008 0.00178 0.00173 0.00165 -0.00108 -0.00097 -0.00097 -0.00086 -0.00097 -0.00086 -0.00084 -0.00066 0.00112 0.00068 -0.00009 -0.00033 -0.00011 -0.00036 -0.00010 -0.00035 -0.00010 -0.00011 -0.00011 -0.00001 -0.00003 -0.00002 -0.00008 -0.00010 -0.00010 0.00004 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00005 0.00003 0.00003 -0.00023 -0.00021 -0.00025 -0.00025 -0.00023 -0.00026 -0.00030 -0.00028 -0.00031 0.00050 0.00020 0.00028 0.00029 -0.00018 0.00119 0.00073 0.00054 0.00050 0.00051 -0.00030 -0.00033 -0.00032 -0.00324 -0.00325 -0.00324 -0.00235 -0.00236 -0.00235 0.00087 0.00070 -0.00011 -0.00032 0.00014 -0.00006 0.00026 0.00016 0.00001 -0.00009 -0.00004 -0.00023 0.00015 -0.00004 -0.00008 -0.00004 0.00001 0.00005 0.00006 -0.00001 0.00024 0.00016 -0.00009 0.00000 -0.00012 -0.00004 -0.00005 -0.00011 0.00014 0.00007 0.00008 0.00003 -0.00009 -0.00015 0.00006 0.00008 -0.00006 -0.00004 -0.00002 -0.00016 0.00010 -0.00004 -0.00006 -0.00008 0.00000 -0.00001 -0.00002 0.00012 0.00003 0.00017 3.50080 3.05310 3.05419 3.55375 2.62673 2.74099 2.38185 1.89323 2.89516 2.90218 2.90285 2.89252 2.47353 2.70368 2.57405 2.79373 2.79352 2.70192 2.64963 2.67360 2.07519 2.08073 2.07834 2.07558 2.08082 2.07836 2.07720 2.07982 2.07712 2.68408 2.05915 2.65154 2.06833 2.70520 2.68458 2.06698 2.69403 2.68544 2.66120 2.65162 2.65458 2.06614 2.66365 2.06722 2.06839 2.06759 2.07707 2.08800 2.08797 2.08903 2.08885 2.07337 1.90901 1.90611 1.64628 2.11919 1.91357 1.91086 2.17040 1.89070 1.90965 1.90811 1.96859 1.91620 1.88010 1.88058 1.97919 2.06722 2.18150 2.03446 2.00358 2.08852 2.06410 2.13054 1.91095 1.89936 1.89306 1.91927 1.91255 1.92834 1.91126 1.89924 1.89277 1.91974 1.91205 1.92846 1.91398 1.88158 1.91505 1.91554 1.92226 1.91499 2.07550 2.17006 2.03762 2.06868 2.13682 2.07768 2.16875 2.01386 2.10041 2.12084 2.11030 2.05202 2.04896 2.16309 2.07037 2.15240 1.90652 2.22426 2.17262 2.00188 2.10850 2.05478 2.05633 2.17177 2.08712 2.07995 2.11610 2.09599 2.07229 2.11488 2.05594 2.09960 2.12748 2.04693 2.10757 2.12854 1.91155 1.91884 1.91862 1.90770 1.90808 1.89891 1.91466 1.91026 1.92503 1.89405 1.90775 1.91179 1.15825 -1.19891 3.12306 1.56372 -1.60285 -2.75855 0.35806 -0.39342 2.72319 -0.06657 3.09474 -0.00187 3.13966 -2.10439 1.04425 2.07973 -1.05481 -0.01210 3.13654 -1.04540 3.13953 1.04091 1.04871 -1.04955 3.13501 3.09200 0.99374 -1.10488 1.05317 -3.13107 -1.03254 -1.04187 1.05708 -3.12758 -3.08487 -0.98592 1.11260 -1.05550 -3.14035 1.05804 1.05373 -1.03112 -3.11591 3.12006 1.03521 -1.04959 3.08223 2.94211 -0.24217 -3.13804 0.00349 -0.00233 3.13919 0.00313 -2.09330 2.09988 -3.13308 1.05369 -1.03632 -2.06250 2.14435 0.03983 1.07331 -1.00303 -3.10755 -0.11717 3.04494 -3.13062 0.00613 0.00365 3.14040 3.13109 -0.00564 -0.00327 -3.14000 -3.11813 0.00281 0.02794 -3.13430 -0.00366 -3.13686 3.13324 0.00004 -0.06862 3.11333 3.09186 -0.00938 -3.08854 0.00987 0.04493 -3.13985 -3.13224 0.00258 -0.01236 3.12247 3.13953 -0.00926 0.01763 -3.13116 3.12161 -0.00037 0.00681 -3.11517 -3.11650 0.00692 -0.00172 3.12171 0.00037 3.12201 -3.13431 -0.01267 -0.01047 -3.13366 3.13850 0.01531 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000012 0.008914 0.001513 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.408743e-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 R50 R51 R52 1 1 1 1 2 2 3 4 7 7 7 7 8 8 9 9 9 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 21 21 22 22 23 23 24 24 25 26 27 27 27 28 28 28 4 5 6 22 17 20 20 51 11 12 13 14 10 19 20 27 28 21 15 16 29 30 31 32 33 34 35 36 37 17 38 18 39 19 19 40 23 24 25 26 25 41 26 42 43 44 45 46 47 48 49 50 1.8527 1.6157 1.6163 1.8805 1.39 1.4505 1.2604 1.0019 1.5321 1.5358 1.5361 1.5307 1.3089 1.4307 1.3621 1.4784 1.4783 1.4298 1.4021 1.4148 1.0981 1.1011 1.0998 1.0983 1.1011 1.0998 1.0992 1.1006 1.0992 1.4204 1.0897 1.4032 1.0945 1.4315 1.4206 1.0938 1.4256 1.4211 1.4082 1.4032 1.4048 1.0934 1.4095 1.0939 1.0945 1.0941 1.0991 1.1049 1.1049 1.1055 1.1054 1.0972 -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 = 0.0001|-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 4 4 4 5 5 6 17 1 11 11 11 12 12 13 10 20 20 27 8 7 7 15 7 7 7 29 29 30 7 7 7 32 32 33 7 7 7 35 35 36 11 11 17 11 11 18 2 2 15 16 16 19 8 8 17 2 2 3 10 10 23 1 1 25 21 21 25 21 21 26 22 22 23 22 22 24 9 9 9 45 45 46 9 9 9 48 48 49 1 1 1 1 1 1 2 4 7 7 7 7 7 7 8 9 9 9 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 5 6 22 6 22 22 20 51 12 13 14 13 14 14 19 27 28 28 21 15 16 16 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 38 38 18 39 39 15 19 19 19 40 40 17 18 18 3 9 9 23 24 24 25 26 26 25 41 41 26 42 42 23 43 43 24 44 44 45 46 47 46 47 47 48 49 50 49 50 50 109.37 109.2183 94.327 121.4197 109.6475 109.4775 124.3542 108.3263 109.4151 109.3216 112.7921 109.7913 107.7221 107.7518 113.4019 118.4415 124.9909 116.5666 114.7968 119.6646 118.2613 122.0726 109.4901 108.8245 108.4636 109.9654 109.5818 110.4865 109.5058 108.819 108.4465 109.9941 109.553 110.4932 109.6623 107.8067 109.7242 109.7537 110.1382 109.7193 118.9161 124.3367 116.7467 118.5256 122.4332 119.0406 124.2619 115.3852 120.3434 121.5138 120.9105 117.5741 117.3938 123.9364 118.6259 123.3205 109.2338 127.4457 124.4727 114.7077 120.8089 117.7338 117.8181 124.431 119.5838 119.1741 121.2409 120.089 118.7379 121.1718 117.7955 120.3006 121.894 117.2848 120.7529 121.9539 109.5239 109.941 109.9327 109.3019 109.3242 108.7985 109.7072 109.4407 110.2984 108.5226 109.302 109.5419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 22 4 4 5 5 6 6 20 20 17 17 12 12 13 13 14 14 11 11 11 13 13 13 14 14 14 11 11 11 12 12 12 14 14 14 11 11 11 12 12 12 13 13 13 19 10 10 27 27 28 28 20 20 20 28 28 28 20 20 20 27 27 27 8 8 7 7 16 16 7 7 15 15 11 11 38 38 11 11 39 39 2 2 15 15 16 16 40 40 10 10 24 24 10 10 23 23 1 1 26 26 1 1 25 25 21 21 41 41 21 21 42 1 1 1 1 1 1 1 1 1 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 4 4 4 22 22 22 22 22 22 17 17 20 20 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 19 19 20 20 20 20 27 27 27 27 27 27 28 28 28 28 28 28 21 21 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 51 51 51 25 26 25 26 25 26 15 19 3 9 15 16 15 16 15 16 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 21 17 18 2 3 2 3 45 46 47 45 46 47 48 49 50 48 49 50 23 24 17 38 17 38 18 39 18 39 2 19 2 19 19 40 19 40 8 18 8 18 8 17 8 17 25 41 25 41 26 42 26 42 23 43 23 43 24 44 24 44 22 43 22 43 22 44 22 66.2605 -68.7915 178.8438 89.6568 -91.7812 -157.9977 20.5644 -22.4855 156.0765 -3.7661 177.3535 -0.171 179.8505 -120.5677 59.85 119.1664 -60.4159 -0.6873 179.7304 -59.8913 179.8882 59.6459 60.0871 -60.1335 179.6243 177.1632 56.9427 -63.2996 60.34 -179.3983 -59.1614 -59.6953 60.5664 -179.1967 -176.7529 -56.4912 63.7458 -60.4625 -179.9167 60.6351 60.3886 -59.0656 -178.5137 178.7832 59.3289 -60.1192 176.5704 168.5596 -13.8912 -179.8126 0.21 -0.2019 179.8208 0.1484 -119.9658 120.285 -179.4951 60.3907 -59.3585 -117.9866 123.0486 2.4676 61.6307 -57.334 -177.9151 -6.7633 174.4225 -179.3649 0.3693 0.2009 179.9352 179.3835 -0.3324 -0.1882 -179.9041 -178.6537 0.1741 1.5919 -179.5802 -0.2052 -179.7263 179.5205 -0.0006 -3.9352 178.3811 177.137 -0.5466 -176.9553 0.5657 2.5811 -179.8978 -179.4615 0.1541 -0.7158 178.8998 179.8776 -0.5319 1.0158 -179.3937 178.8518 -0.0253 0.3937 -178.4834 -178.5616 0.4057 -0.1047 178.8626 0.0244 178.8825 -179.583 -0.7249 -0.5984 -179.5524 179.8212 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 384.28139999999973 AuxInfo=1/0/N:27,28,12,13,14,23,24,16,25,26,18,15,21,11,22,19,17,20,10,8,9,7,3,4,5,6,2,1/E:(1,2)(3,4,5)(6,7)(9,10)(25,26)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,22.4,23.1,25.1,26.1/rA:51SOO1OO1O1N4N2NN2C3CCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;;s8;s7;s7;s7;s7;s11;s11;s2s15;s16;s8s17s18;s2s3s9;s10;s1;s21;s21;s22s23;s22s24;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s18;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3306254 0.0663628 0.0581695 -18.82064 -14.29280 -14.18319 -14.18056 -14.14018 -10.15184 -10.11040 -10.10655 -10.10607 -10.10282 -10.10149 -10.07528 -10.06046 -10.05917 -10.05461 -10.04615 -10.02549 -10.01891 -10.01859 -10.01628 -10.01576 -10.01569 -10.01422 -8.01391 -6.03306 -6.03193 -6.02920 -1.17738 -1.15535 -1.12418 -1.09712 -1.06137 -1.04462 -1.03497 -0.96961 -0.95451 -0.91687 -0.88192 -0.85805 -0.84202 -0.83322 -0.83160 -0.79528 -0.79141 -0.76726 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1.26571 1.30457 1.33454 1.34010 1.35208 1.38893 1.40442 1.43481 1.48275 1.60987 1.61798 1.69180 4.94807 4.98741 5.08353 7.24363 22.16794 22.21714 22.27011 22.36644 22.39565 22.40609 22.43249 22.44834 22.45263 22.46332 22.47182 22.49019 22.53516 22.55167 22.58638 22.61524 22.68403 22.70498 31.31600 31.35453 31.39672 31.42073 41.35101 41.44196 41.44627 41.46654 41.47091 191.49568 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 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0.02511 -0.02356 0.00079 0.00040 -0.00130 0.00020 -0.00056 0.00750 -0.06319 0.00037 -0.01157 0.02506 0.54081 -0.06309 -0.02728 0.00200 -0.11993 0.28684 -0.25550 0.38523 -0.71475 0.48283 0.19715 -0.11826 -0.16546 0.10735 -0.33640 -0.65891 0.00823 0.19912 0.38793 -0.05552 0.03639 -0.18537 0.31452 -0.13688 0.07346 -0.07303 -0.06315 -0.04180 -0.03179 0.03570 0.03015 0.00579 0.03855 0.23518 0.02768 -0.08917 0.11899 -0.00308 0.01206 0.03440 0.00357 -0.07391 -0.02026 -0.00310 0.00790 -0.05639 -0.00956 -0.01293 -0.07726 0.05466 -0.05279 0.05422 0.03782 0.10145 -0.17530 0.13592 -0.08115 0.06760 -0.03982 0.10236 -0.03930 -0.07398 0.04338 0.11330 0.03140 0.05170 -0.11016 -0.19134 0.00179 0.05629 0.04231 -0.13814 -0.05747 0.02469 0.10144 -0.03093 0.03852 -0.00206 -0.06522 0.05207 0.04272 0.03449 -0.00439 -0.03487 0.12381 -0.10016 -0.00095 -0.03015 0.06825 0.12381 0.15522 -0.00218 -0.01038 0.03134 -0.05375 -0.02428 -0.07979 0.06797 -0.07862 0.05843 -0.02026 -0.01057 -0.00405 -0.03445 -0.00956 -0.00897 0.07042 0.01617 0.00430 0.13203 -0.05374 0.04285 -0.05182 0.09860 0.21983 0.09999 -0.07214 0.05387 -0.41174 0.16674 -0.01387 -0.00603 0.09552 0.50695 -0.05174 -0.00415 1.02258 0.14845 -0.00727 0.15750 -0.70945 0.46467 0.26739 -0.14115 0.13660 0.05342 -0.14808 0.49372 0.95171 0.74119 -0.01352 -0.01159 0.02712 -0.13630 -0.30886 0.05064 -0.20743 -0.05313 0.05694 -0.13347 -0.04687 0.02119 -0.02916 0.18016 0.00017 0.08869 0.01038 -0.04460 -0.00994 -0.15264 0.02138 0.03838 -0.02206 -0.02233 0.00295 0.01676 0.01794 0.00556 -0.02935 0.03908 -0.06542 0.06196 -0.17174 -0.04908 0.00529 -0.12739 -0.09559 -0.21801 -0.27653 0.06545 0.10391 -0.00420 -0.21172 -0.00482 -0.04797 -0.02881 0.01532 -0.13243 -0.03950 0.00327 -0.12547 -0.00378 -0.00654 0.00043 0.00032 -0.00170 0.00008 0.00290 -0.00745 -0.00417 -0.01288 0.01029 0.00081 0.00400 0.00267 0.00294 0.02516 -0.00188 0.00135 0.00123 0.00263 0.00262 -0.00009 -0.06234 0.00384 0.01393 0.00096 -0.00172 -0.02528 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 50 H 1S 2S 51 H 1S 2S 1 27.5611 0.1837 1.7482 27.6171 -60.3423 -126.0682 -172.4112 -40.9140 -18.3872 -4.0071 59.2649 -6.4610 -52.8040 -40.9140 -18.3872 -4.0071 1486.6040 51.8867 2.3080 124.2064 -43.4518 128.6987 72.0141 4.6751 10.3015 -23.5166 -15630.5873 -2893.9009 -729.0359 -1710.4857 -653.5695 -202.9983 -25.1955 -46.3049 8.8127 -3416.8659 -3086.3302 -688.3565 75.4432 -63.9636 -85.3913 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384.28139999999973 AuxInfo=1/0/N:27,28,12,13,14,23,24,16,25,26,18,15,21,11,22,19,17,20,10,8,9,7,3,4,5,6,2,1/E:(1,2)(3,4,5)(6,7)(9,10)(25,26)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,22.4,23.1,25.1,26.1/rA:51SOO1OO1O1N4N2NN2C3CCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;;s8;s7;s7;s7;s7;s11;s11;s2s15;s16;s8s17s18;s2s3s9;s10;s1;s21;s21;s22s23;s22s24;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s18;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2668808 0.0590264 0.0496587 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= 307 308 308 308 308 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 23871 NPrTT= 120951 LenC2= 17571 LenP2D= 52626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 3.31D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 305 307 308 308 308 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1689.79659990424 -1689.04092800363 0.755671900615 -1688.16245014593 0.878477857698 -1690.33840844578 -2.175958299854 -1690.52759563372 -0.189187187934 -1690.59118241548 -0.063586781767 -1690.60344823186 -0.012265816378 -1690.60652074262 -0.003072510761 -1690.60675253435 -0.000231791722 -1690.60682352729 -0.000070992943 -1690.60685439378 -0.000030866489 -1690.60686265580 -0.000008262027 -1690.60686616867 -0.000003512869 -1690.60672614649 0.000140022183 -1690.60672655569 -0.000000409195 -1690.60672648309 0.000000072596 -1690.60672682600 -0.000000342914 -1690.60672687282 -0.000000046812 -1690.60672687424 -0.000000001423 -1690.60672687435 -0.000000000112 -1690.60672687442 -0.000000000067 -1690.60672687435 0.000000000068 -1690.60672687 22 1.686498181663e+03 -9.522537883655e+03 3.353774107460e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1584105001. IVT= 357996 IEndB= 357996 NGot= 4160749568 MDV= 2595442088 LenX= 2595442088 LenY= 2595330091 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= 55945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.08433648e+01 7.22547592e-02 6.87783492e-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 50 51 16 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.061006230 0.004898837 0.036008495 -0.011662927 0.022888849 -0.024213095 0.009561173 -0.015199963 0.032075999 -0.029330833 0.000735987 0.080363483 -0.038374868 0.135274964 -0.093837900 -0.049138798 -0.147955314 -0.036823074 -0.000797796 0.001093797 -0.000451701 0.014518629 -0.003557448 -0.036193282 0.018547248 -0.037232653 -0.007207439 -0.018438966 0.005051337 0.034804143 0.066025843 0.008070679 0.005622589 0.005677812 0.001477112 0.002520351 0.005683729 0.000719455 -0.001190627 0.006733876 -0.005771641 0.001815837 -0.025639329 0.028813456 -0.010342796 -0.025558341 -0.033097349 0.002285275 0.011477121 -0.013583636 0.000731583 -0.001158535 -0.012392928 -0.000372477 0.019283086 -0.007379735 -0.005127802 -0.025619291 0.048579477 -0.002402619 -0.020426193 0.001335203 0.005929493 0.046492746 0.000766920 0.012470711 -0.002164117 -0.012091140 0.003123471 -0.000926928 0.013006148 -0.001068541 -0.002576183 -0.010730282 0.002943840 -0.001831386 0.010551853 0.000564185 0.000668939 -0.000839119 0.003286549 0.000493724 -0.000720411 -0.000692162 -0.002611986 -0.002381795 -0.000958239 0.004953983 -0.000667660 -0.000593328 -0.001741327 -0.000414241 -0.002871604 -0.002904193 -0.002002956 0.001117975 0.004769554 -0.000262495 0.001844911 -0.002454150 0.000536915 0.002267987 -0.002323114 0.002697030 -0.001014188 0.003619673 -0.001251036 0.000665173 -0.002476781 0.002795022 -0.000447108 0.003379806 0.003672899 0.000777876 0.003707570 -0.004897733 0.001674377 -0.004444757 -0.002600122 -0.000000350 0.003145939 -0.004017504 0.001271929 0.004191975 0.004067134 -0.000091235 -0.005767364 -0.003637908 -0.001600076 -0.005009831 0.003738535 -0.003644944 0.001904391 -0.003807353 0.002456685 -0.008017543 0.004004056 0.001211021 0.001282651 0.008510445 0.001455189 0.001626351 0.007925885 -0.004253973 -0.007197721 0.003381343 -0.004948223 0.001866952 -0.004124744 -0.001173871 -0.002025744 0.006023827 0.002231529 0.147955314 0.024278303 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1690.73722822645 -1690.73730634515 -0.000078118699 -1690.73730336003 0.000002985123 -1690.73731746447 -0.000014104448 -1690.73731145206 0.000006012411 -1690.73731818925 -0.000006737189 -1690.73731821236 -0.000000023103 -1690.73731824858 -0.000000036220 -1690.73731825351 -0.000000004934 -1690.73731825627 -0.000000002760 -1690.73731825624 0.000000000033 -1690.73731825628 -0.000000000045 -1690.73731826 12 1.683671351603e+03 -9.248700880746e+03 3.219671904845e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1584105001. IVT= 357996 IEndB= 357996 NGot= 4160749568 MDV= 2595442088 LenX= 2595442088 LenY= 2595330091 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= 55945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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57.387316 57.397351 57.401283 57.408780 57.392031 57.404707 57.406360 57.408598 57.396121 57.394515 57.400738 57.399118 57.398005 57.386357 57.383709 80.069681 80.089965 80.072072 80.040904 105.861221 105.855644 105.853191 105.845871 105.843420 495.313885 1.683671351603D+03 PT41418S 2017-05-12T22:46:41.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|50 H 1S|2S|51 H 1S|2S 0.74092 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 50 H 1S 2S 51 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|50 H 1S|2S|51 H 1S|2S 0.74108 1.22732 0.97817 1.00474 1.16482 0.53652 1.79821 1.79677 1.79487 0.20910 0.20752 0.21013 0.71363 0.71382 0.66045 0.51079 0.25654 0.47004 1.13228 0.85939 0.94435 0.88985 1.22061 1.00553 1.22288 0.39050 0.20397 0.43093 1.13249 0.85922 0.96930 0.86141 1.02150 1.25219 1.11784 0.22736 0.44087 0.42342 1.13265 0.85920 0.96512 0.95828 1.06962 1.33443 0.93404 0.37035 0.57479 0.36723 1.13290 0.85883 0.98693 1.01230 1.19091 0.91679 1.14386 0.46911 0.33005 0.44173 1.13290 0.85883 0.98657 1.01243 1.22131 0.89359 1.13697 0.48534 0.31856 0.43847 1.15946 0.83077 0.82410 0.84092 0.99248 0.99925 0.99191 0.23383 0.18233 0.18322 1.15995 0.82995 0.90315 0.85925 0.93401 1.09229 0.81239 0.08075 0.13486 0.26148 1.15915 0.83117 0.82079 0.68445 0.95905 0.98296 1.14286 0.05816 0.11945 0.37212 1.15997 0.82994 0.90482 0.85949 0.95643 1.09545 0.78203 0.08658 0.15449 0.26754 1.17441 0.81388 0.75738 0.36347 0.73368 0.94877 0.87312 -0.19635 -0.26120 0.16660 1.17432 0.81418 0.73995 0.71566 0.95785 0.81339 0.89358 0.18670 0.10344 0.15948 1.17432 0.81418 0.73998 0.71615 0.96532 0.98305 0.71605 0.19099 0.20902 0.04950 1.17430 0.81419 0.73897 0.72493 0.90075 0.80448 0.96549 0.17923 0.09463 0.19744 1.17425 0.81391 0.74255 0.62396 0.92134 0.93122 0.80660 0.10054 0.12205 0.23269 1.17431 0.81407 0.74794 0.53380 0.92036 0.90790 0.81285 0.12073 0.10455 0.22675 1.17443 0.81381 0.77309 0.33159 0.93175 0.79410 0.80494 0.04703 -0.05140 0.14505 1.17437 0.81397 0.75429 0.58045 0.93173 0.91398 0.76709 0.03325 0.13136 0.19765 1.17435 0.81383 0.76435 0.41051 0.85443 0.90857 0.82579 0.02256 0.05735 0.20479 1.17452 0.81434 0.79784 0.13523 0.86123 0.79362 0.81060 0.03806 0.10121 0.14482 1.17442 0.81403 0.77420 0.34917 0.84226 0.93973 0.79341 0.00588 -0.10117 0.21849 1.17448 0.81386 0.75625 0.59943 0.78224 0.95505 0.82280 -0.05174 -0.03006 0.24253 1.17438 0.81404 0.75770 0.54242 0.92692 0.94149 0.74051 0.01946 0.11947 0.21575 1.17442 0.81401 0.76046 0.56059 0.92182 0.94657 0.73012 0.04483 0.14263 0.21854 1.17439 0.81403 0.75647 0.55782 0.92138 0.94912 0.74308 -0.03369 0.10979 0.20299 1.17438 0.81406 0.75722 0.55068 0.93021 0.94138 0.74378 0.00798 0.08043 0.19992 1.17425 0.81435 0.73430 0.71045 0.96926 0.78218 0.93960 0.19644 0.08701 0.19461 1.17424 0.81438 0.73399 0.71975 0.73890 0.98792 0.96549 0.06556 0.21070 0.21122 0.50941 0.21775 0.50788 0.23307 0.50616 0.21183 0.50922 0.21783 0.50789 0.23316 0.50610 0.21142 0.50677 0.20988 0.50820 0.23049 0.50664 0.20831 0.49837 0.16152 0.51295 0.24240 0.50478 0.19802 0.50818 0.21407 0.50888 0.21958 0.50463 0.20452 0.50413 0.19881 0.50529 0.21862 0.50866 0.24489 0.50870 0.24566 0.50882 0.24585 0.50910 0.24972 0.50606 0.20310 0.47020 0.13510 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 50 51 S O O O O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 1.005478 -0.300279 -0.305600 -0.565713 -0.483399 -0.484971 -0.238286 -0.068086 -0.130173 -0.096732 0.626235 -0.558547 -0.558558 -0.594412 -0.469124 -0.363254 0.235615 -0.298129 -0.036543 0.328529 0.189583 -0.064830 -0.252141 -0.314008 -0.195382 -0.200039 -0.602454 -0.622143 0.272841 0.259053 0.282005 0.272949 0.258951 0.282485 0.283348 0.261304 0.285052 0.340111 0.244646 0.297196 0.277749 0.271539 0.290848 0.297055 0.276086 0.246450 0.245644 0.245332 0.241175 0.290841 0.394704 1.00000 8.75979693e+00 -5.90507950e-01 -6.49013382e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 22.2652 -1.5009 -0.1650 22.3163 -42.9145 -129.8197 -164.2553 -28.6301 32.5832 -14.1613 69.4153 -17.4899 -51.9254 -28.6301 32.5832 -14.1613 1086.8397 77.5223 -79.1438 115.9108 -176.4112 -82.2176 108.5033 12.4278 -65.6684 -33.5452 -15096.4040 -3487.2933 -1026.6053 -2033.1081 2363.1784 -931.7999 425.9557 408.3717 657.1774 -4100.4627 -3538.4875 -801.0273 258.2328 144.9213 -346.1679 0 -1690.7373183 6.239E-9 2.196E-5 51.6085732,-13.0032963,-38.6052769,-21.2857689,24.224836,-10.5286058 C01 [X(C18H23N4O5S1)] 9.1776813 -0.7069134 -0.3033268 @ -0.000030455 0.000086804 -0.000093769 -0.000011397 -0.000024871 -0.000047742 0.000004600 0.000002279 -0.000022408 0.000008317 -0.000001995 0.000086153 -0.000011270 -0.000030549 0.000007745 0.000014592 -0.000033439 -0.000015724 -0.000039754 0.000014459 0.000003023 0.000046795 0.000049973 0.000014621 0.000004337 0.000009878 -0.000028470 -0.000043865 -0.000074302 0.000004894 0.000021838 0.000025420 0.000018539 0.000003740 -0.000009608 0.000001896 0.000014539 0.000004452 -0.000006964 0.000004537 -0.000005998 0.000008157 0.000000552 -0.000026661 -0.000016613 -0.000029178 -0.000003047 -0.000004010 0.000015123 -0.000011310 0.000037204 0.000027842 -0.000014838 0.000000164 -0.000039294 0.000013478 -0.000017746 0.000001874 0.000015630 0.000077085 0.000046868 0.000066655 -0.000001243 0.000026018 -0.000010363 0.000006478 -0.000039183 -0.000005729 -0.000008622 -0.000003224 -0.000016748 0.000004705 0.000024977 0.000011013 -0.000000860 -0.000028972 -0.000019535 -0.000010823 0.000006840 0.000012887 -0.000015018 -0.000002442 0.000000076 -0.000003093 -0.000004332 0.000002428 0.000000207 -0.000000493 -0.000000741 -0.000000192 -0.000000251 -0.000004157 0.000000306 0.000006225 -0.000000041 0.000003561 -0.000003783 -0.000000624 0.000002019 -0.000000105 -0.000001053 0.000003945 0.000007067 -0.000002785 -0.000002880 -0.000002188 -0.000002914 0.000000176 -0.000008973 0.000002861 0.000000320 0.000004380 -0.000005149 0.000008586 0.000002291 -0.000000235 -0.000002423 -0.000004545 0.000000119 -0.000000253 0.000002675 -0.000005219 -0.000001469 0.000008928 0.000004229 -0.000003069 -0.000007068 -0.000002443 -0.000001540 0.000003777 -0.000000512 0.000002577 0.000001620 -0.000001342 -0.000000708 0.000000803 -0.000004598 -0.000001020 0.000001479 -0.000004799 0.000002784 0.000000179 0.000007035 0.000004796 -0.000003107 -0.000006086 0.000005573 -0.000000236 0.000001528 -0.000000644 0.000001304 0.000000488 0.000001791 384.28139999999973 AuxInfo=1/0/N:27,28,12,13,14,23,24,16,25,26,18,15,21,11,22,19,17,20,10,8,9,7,3,4,5,6,2,1/E:(1,2)(3,4,5)(6,7)(9,10)(25,26)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,22.4,23.1,25.1,26.1/rA:51SOO1OO1O1N4N2NN2C3CCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;;s8;s7;s7;s7;s7;s11;s11;s2s15;s16;s8s17s18;s2s3s9;s10;s1;s21;s21;s22s23;s22s24;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s18;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000048682 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C18H23N4O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 384.28139999999973 1 1 AuxInfo=1/0/N:27,28,12,13,14,23,24,16,25,26,18,15,21,11,22,19,17,20,10,8,9,7,3,4,5,6,2,1/E:(1,2)(3,4,5)(6,7)(9,10)(25,26)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,22.4,23.1,25.1,26.1/rA:51SOO1OO1O1N4N2NN2C3CCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;;s8;s7;s7;s7;s7;s11;s11;s2s15;s16;s8s17s18;s2s3s9;s10;s1;s21;s21;s22s23;s22s24;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s18;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22985.inp" -scrdir="/scratch/" chk=000048682-Freq.chk nprocshared=8 mem=31GB #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 000048682 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 32 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000279 0.000058 0.118462 0.018699 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.829033e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2654.6203191253 334 776 334 107 107 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 51 51 51 1.00e+00 60 F C18H23N4O5S(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 0 0 384.28139999999973 AuxInfo=1/0/N:27,28,12,13,14,23,24,16,25,26,18,15,21,11,22,19,17,20,10,8,9,7,3,4,5,6,2,1/E:(1,2)(3,4,5)(6,7)(9,10)(25,26)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,22.4,23.1,25.1,26.1/rA:51SOO1OO1O1N4N2NN2C3CCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;;s8;s7;s7;s7;s7;s11;s11;s2s15;s16;s8s17s18;s2s3s9;s10;s1;s21;s21;s22s23;s22s24;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s18;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2668808 0.0590264 0.0496587 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= 23871 NPrTT= 120951 LenC2= 17571 LenP2D= 52626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 3.31D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 305 307 308 308 308 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1689.90180313883 -1690.00667976072 -0.104876621888 -1686.34885935773 3.657820402990 -1690.32670719731 -3.977847839584 -1688.59171724485 1.734989952460 -1690.68334747529 -2.091630230432 -1690.71585716928 -0.032509693992 -1690.73439432538 -0.018537156103 -1690.73663162493 -0.002237299549 -1690.73697771761 -0.000346092684 -1690.73717051272 -0.000192795105 -1690.73725589621 -0.000085383494 -1690.73727499842 -0.000019102204 -1690.73728726871 -0.000012270295 -1690.73729613955 -0.000008870837 -1690.73735927261 -0.000063133060 -1690.73735765504 0.000001617567 -1690.73736001128 -0.000002356237 -1690.73735998129 0.000000029988 -1690.73736009015 -0.000000108857 -1690.73736010453 -0.000000014381 -1690.73736010624 -0.000000001709 -1690.73736010641 -0.000000000167 -1690.73736010635 0.000000000055 -1690.73736011 24 1.683671057556e+03 -9.248700303013e+03 3.219671566225e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1584105553. IVT= 358548 IEndB= 358548 NGot= 4160749568 MDV= 2595441536 LenX= 2595441536 LenY= 2595329539 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= 55945 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 4160748720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1583762229. 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= 55945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.43D-14 1.00D-09 XBig12= 1.71D+03 2.82D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.43D-14 1.00D-09 XBig12= 4.74D+02 4.69D+00. 153 vectors produced by pass 2 Test12= 2.43D-14 1.00D-09 XBig12= 1.76D+00 2.03D-01. 153 vectors produced by pass 3 Test12= 2.43D-14 1.00D-09 XBig12= 2.07D-03 8.74D-03. 110 vectors produced by pass 4 Test12= 2.43D-14 1.00D-09 XBig12= 6.01D-07 6.13D-05. 20 vectors produced by pass 5 Test12= 2.43D-14 1.00D-09 XBig12= 4.93D-11 7.85D-07. 3 vectors produced by pass 6 Test12= 2.43D-14 1.00D-09 XBig12= 1.05D-14 8.92D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 745 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 329.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 537.899 12.997 297.052 2.636 -10.072 153.475 929.497 -18.028 621.793 -0.573 -46.076 302.800 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5183.200S 2017-05-12T22:57:50.000+02:00 -88.38893 -18.92921 -18.86923 -18.85782 -18.85254 -18.85233 -14.28727 -14.15414 -14.15339 -14.14984 -10.15903 -10.11227 -10.10557 -10.09663 -10.09657 -10.09501 -10.06813 -10.05348 -10.05285 -10.04894 -10.04747 -10.04302 -10.02490 -10.02392 -10.02177 -10.02170 -10.02046 -10.02016 -7.97946 -5.99902 -5.99815 -5.99660 -1.13060 -1.08357 -1.07183 -1.05965 -1.05115 -0.98507 -0.97374 -0.96920 -0.92568 -0.90227 -0.86018 -0.83846 -0.83068 -0.81815 -0.81451 -0.79444 -0.77441 -0.76331 -0.75407 -0.73862 -0.70873 -0.69896 -0.67372 -0.66287 -0.65308 -0.62740 -0.62645 -0.61553 -0.60291 -0.59083 -0.58220 -0.56572 -0.55852 -0.54445 -0.54380 -0.53995 -0.53607 -0.53352 -0.53105 -0.52702 -0.51613 -0.51239 -0.50988 -0.50935 -0.50683 -0.50173 -0.50000 -0.49207 -0.48966 -0.48325 -0.47963 -0.46752 -0.45999 -0.45808 -0.45575 -0.45277 -0.44520 -0.43637 -0.43205 -0.42734 -0.42227 -0.41669 -0.41496 -0.37669 -0.35311 -0.35150 -0.34201 -0.34052 -0.33983 -0.33335 -0.32539 -0.32499 -0.31354 -0.31318 -0.29194 -0.23686 -0.18812 -0.17499 -0.16449 -0.14944 -0.13915 -0.12830 -0.11352 -0.10337 -0.08675 -0.08211 -0.07632 -0.07487 -0.07135 -0.05503 -0.05094 -0.03505 -0.03080 -0.02277 -0.01570 -0.01082 -0.00654 -0.00287 -0.00001 0.00035 0.00328 0.00986 0.01262 0.01817 0.03149 0.03595 0.04105 0.04147 0.04803 0.06099 0.06187 0.06387 0.06960 0.07138 0.07617 0.07638 0.07898 0.08401 0.08893 0.09634 0.10437 0.11263 0.11283 0.11742 0.11783 0.12654 0.13171 0.14061 0.14356 0.14791 0.15039 0.15679 0.16406 0.16825 0.17372 0.17660 0.17865 0.18030 0.19038 0.19478 0.20493 0.21058 0.21158 0.21805 0.21933 0.22186 0.23136 0.23379 0.23399 0.23842 0.24371 0.25001 0.25657 0.26204 0.26650 0.26800 0.27123 0.27710 0.28277 0.28594 0.29406 0.29977 0.30656 0.30985 0.31368 0.31817 0.31947 0.32766 0.33199 0.33296 0.34589 0.36023 0.36202 0.36309 0.36865 0.38382 0.39449 0.39804 0.41097 0.41285 0.43769 0.44515 0.45577 0.46041 0.48230 0.48987 0.49729 0.50740 0.50929 0.51285 0.51850 0.52337 0.52847 0.53190 0.53411 0.54227 0.54706 0.55273 0.55964 0.56791 0.58572 0.60120 0.60697 0.63471 0.64724 0.65380 0.66375 0.66720 0.68439 0.70438 0.70886 0.72177 0.72792 0.73648 0.73846 0.74989 0.75411 0.76020 0.76990 0.79632 0.79873 0.80291 0.81678 0.82726 0.83001 0.84491 0.85990 0.86562 0.87304 0.88425 0.91030 0.92134 0.93039 0.93212 0.93533 0.94231 0.94690 0.95743 0.97018 0.98243 0.98482 0.99702 1.00803 1.01203 1.02071 1.02293 1.03209 1.04132 1.06190 1.06921 1.08998 1.11089 1.12485 1.13640 1.14529 1.19827 1.21050 1.23139 1.23926 1.28079 1.30598 1.32221 1.34643 1.36588 1.39559 1.44103 1.49191 1.52531 1.61815 1.63814 4.93666 4.97766 5.01089 7.23150 22.16160 22.17184 22.26063 22.37262 22.41042 22.41201 22.42698 22.43898 22.44572 22.46270 22.46449 22.48687 22.51959 22.55194 22.59547 22.60012 22.65780 22.66842 31.33306 31.37238 31.38354 31.48332 41.28726 41.34249 41.37866 41.41433 41.43812 191.46322 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 50 51 S O O O O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 1.005497 -0.300265 -0.305544 -0.565701 -0.483399 -0.484964 -0.238371 -0.068029 -0.130261 -0.096688 0.626036 -0.558452 -0.558456 -0.594217 -0.469043 -0.363353 0.235728 -0.298174 -0.036501 0.328488 0.189482 -0.064926 -0.252068 -0.314073 -0.195199 -0.200111 -0.602441 -0.622256 0.272829 0.259044 0.282001 0.272945 0.258938 0.282485 0.283299 0.261234 0.285014 0.340114 0.244671 0.297199 0.277757 0.271542 0.290798 0.297044 0.276099 0.246441 0.245656 0.245387 0.241210 0.290853 0.394701 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 22 23 24 25 26 27 28 S O O O O O N N N N C C C C C C C C C C C C C C C C C C 1.005497 -0.300265 -0.305544 -0.171000 -0.483399 -0.484964 -0.238371 -0.068029 -0.130261 -0.096688 0.626036 0.255422 0.255911 0.235330 -0.128929 -0.118682 0.235728 -0.000975 -0.036501 0.328488 0.189482 -0.064926 0.025689 -0.042531 0.095598 0.096933 0.165756 0.155194 1.00000 -9.05269673e+00 -1.59179038e+00 5.83040948e-01 5.37899420e+02 1.29972239e+01 2.97051763e+02 2.63638709e+00 -1.00719425e+01 1.53475137e+02 -1.2830 0.0006 0.0013 0.0019 2.9054 4.5831 14.6965 20.5801 25.8389 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.4634 20.5667 25.8369 29.1579 31.9520 39.5759 56.9225 62.5888 79.0937 99.3952 100.5091 117.5774 120.1270 127.9720 135.3036 144.8943 168.9108 177.9592 189.6904 196.8761 205.0404 216.0383 240.5875 251.6484 269.8624 272.5316 278.3024 287.6445 312.1429 317.7729 338.2242 352.8979 359.1290 369.8371 374.3129 395.6470 403.8232 413.1485 425.5447 446.8325 449.1608 472.5362 483.7718 527.3541 535.8158 544.2748 564.6045 600.4352 610.7391 617.7858 637.4892 647.5929 664.2907 693.7178 731.8435 754.3317 760.0533 797.1624 812.3032 825.8020 836.1726 848.6594 866.3296 890.1740 899.7662 907.2751 927.0407 933.0447 971.2843 972.9995 978.6279 988.6375 990.6266 998.6256 1042.7033 1045.5148 1057.0029 1060.2708 1076.4649 1096.1817 1098.2467 1104.0326 1106.9035 1110.4649 1126.5909 1149.7567 1154.5288 1182.1919 1203.4303 1214.3681 1220.9740 1229.3505 1237.4420 1251.4501 1262.3485 1286.4292 1352.5902 1365.4688 1390.1305 1394.8653 1402.2657 1417.7416 1421.2629 1422.0050 1428.0235 1440.8896 1452.5146 1453.7186 1456.3019 1461.6356 1462.6413 1471.1870 1475.7261 1475.9235 1481.1947 1487.2497 1489.7890 1496.3001 1502.1007 1575.2596 1579.3680 1589.8511 1598.9041 1691.4577 2987.8853 2993.0645 3030.9769 3031.8119 3036.1567 3066.7750 3074.7008 3138.6531 3144.9150 3145.0502 3147.3410 3151.1005 3151.7632 3159.4147 3159.5699 3161.9423 3164.7857 3167.2751 3173.1904 3178.8577 3180.9815 3185.7901 3479.6394 6.5133 5.5942 5.3217 3.2734 4.6715 4.4968 5.3470 4.3579 4.7958 1.9082 1.8095 5.3668 3.0614 1.3222 6.7625 3.2808 1.6355 3.7247 2.1241 2.6784 4.3654 4.5408 1.2597 3.3518 2.9158 3.4245 2.7260 4.1820 7.9300 4.7602 1.0629 5.5037 3.8756 4.9629 4.0155 3.2114 5.6766 3.1001 3.4042 4.8813 3.6014 3.5810 3.9329 4.8160 4.7709 4.6936 5.6098 7.8674 6.1915 6.8370 4.2051 5.9135 11.6927 6.7461 3.8433 3.8702 6.9098 5.4217 4.3462 1.5384 12.2318 1.2479 1.6283 4.5528 5.7882 1.9505 1.7443 2.7707 14.2076 3.6214 1.4745 1.4927 3.3635 1.4100 1.7422 1.1931 1.4775 1.4460 2.5120 1.2195 1.4562 1.3063 1.5274 1.7616 1.7172 1.3748 1.3983 1.7028 2.7597 1.8562 2.1094 3.1353 4.2635 2.1081 1.6468 1.2794 6.5106 3.1442 9.5540 7.3586 3.6672 2.4204 1.3837 1.1357 1.1502 1.1805 1.0491 1.6216 1.4924 1.0532 1.3930 1.0466 1.0476 1.3056 1.1773 1.0450 1.0433 1.1495 1.0650 7.0927 7.1971 7.0236 7.4939 7.9288 1.0366 1.0360 1.0322 1.0324 1.0332 1.1022 1.1025 1.0992 1.1053 1.1047 1.0906 1.0984 1.1054 1.0897 1.1050 1.0895 1.1055 1.1037 1.0953 1.0965 1.0972 1.0926 1.0662 0.0008 0.0014 0.0021 0.0016 0.0028 0.0041 0.0102 0.0101 0.0177 0.0111 0.0108 0.0437 0.0260 0.0128 0.0729 0.0406 0.0275 0.0695 0.0450 0.0612 0.1081 0.1249 0.0430 0.1251 0.1251 0.1499 0.1244 0.2039 0.4552 0.2832 0.0716 0.4038 0.2945 0.3999 0.3315 0.2962 0.5454 0.3118 0.3632 0.5742 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