Gaussian 09 GINC-KIMIK2123 CBGUSER 000065567 EM64L-G09RevD.01 29-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 378.2304999999997 0 1 AuxInfo=1/0/N:24,19,29,27,22,26,15,14,20,23,16,28,13,11,25,12,17,18,21,10,8,7,9,3,4,2,5,6,1/E:(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,25.1,27.1,28.1/rA:44OOO1O1O1O1NN2NCC3C3C3CC3C3C3C3CCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s5s6;s2;s10;s7;s11;s7;s11s12;s14;s8s12s16;s3s7s13;s10;s1s13;s1s4s10;s16;s22;s19;s8s23;s23;s25;s9s26;s27s28;s14;s14;s15;s19;s19;s20;s20;s22;s24;s24;s24;s2;s26;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13827.inp" -scrdir="/scratch/" chk=000065567.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 000065567 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 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 4 5 6 7 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 19 19 19 20 20 22 22 23 23 24 24 24 25 26 26 27 27 28 29 20 21 10 41 18 21 9 9 12 14 18 17 25 28 11 19 21 13 15 15 17 18 20 16 30 31 32 17 22 24 33 34 35 36 23 37 25 26 38 39 40 27 28 42 29 43 29 44 1.4445 1.3536 1.4295 0.973 1.2288 1.2298 1.2543 1.2544 1.3851 1.4773 1.3831 1.3403 1.3488 1.4197 1.5038 1.5307 1.5243 1.3454 1.4547 1.3354 1.456 1.5064 1.4905 1.4931 1.094 1.0941 1.0841 1.3876 1.3748 1.5152 1.0976 1.0969 1.095 1.095 1.4047 1.0859 1.4238 1.4038 1.0959 1.0942 1.0939 1.3909 1.3922 1.0888 1.397 1.0887 1.3894 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 10 12 12 14 17 5 5 6 2 2 2 11 11 19 10 10 13 7 7 15 11 11 18 7 7 7 16 16 30 11 11 12 14 14 17 8 8 12 3 3 7 10 10 10 24 24 33 1 1 1 13 13 35 1 1 4 16 16 23 22 22 25 19 19 19 38 38 39 8 8 23 23 23 28 25 25 29 9 9 26 27 27 28 1 2 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 21 41 14 18 18 25 6 28 28 11 19 21 19 21 21 13 15 15 15 17 17 18 20 20 16 30 31 30 31 31 12 32 32 17 22 22 12 16 16 7 13 13 24 33 34 33 34 34 13 35 36 35 36 36 4 10 10 23 37 37 25 26 26 38 39 40 39 40 40 23 27 27 28 42 42 29 43 43 26 29 29 28 44 44 123.8032 108.3245 111.0447 123.6931 125.2588 115.9095 122.5118 118.753 118.7351 109.7474 108.9109 104.5157 111.624 112.5281 109.2294 119.9165 119.4106 120.6224 121.6466 108.2666 130.0857 120.5754 121.1681 118.2525 102.1995 108.9008 108.8579 112.8209 112.8096 110.7948 118.9106 119.7014 121.3863 110.8042 130.7456 118.4502 126.4004 125.9146 107.6849 124.4713 120.9865 114.5416 111.2685 109.8616 111.2549 107.7568 109.196 107.3621 113.993 105.6152 107.9764 110.3268 110.792 107.8379 120.6174 117.1996 122.1365 118.2084 120.3393 121.4523 119.0002 120.9059 120.0939 109.3303 112.5966 112.2359 107.0503 106.4143 108.9005 122.5171 119.5205 117.9624 120.4783 118.5939 120.9278 121.6566 119.7851 118.5583 120.1707 120.1323 119.697 120.1118 117.8064 122.0818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 21 21 21 20 20 41 41 41 14 14 18 18 12 12 12 18 18 18 12 12 14 14 25 25 17 17 5 5 6 6 2 2 19 19 21 21 2 2 2 11 11 11 21 21 21 2 2 11 11 19 19 10 10 15 15 10 10 13 13 7 7 17 17 7 7 15 15 11 11 20 20 11 11 11 18 18 18 7 7 30 30 31 31 14 14 22 22 14 14 17 17 10 10 10 33 33 33 34 34 34 16 16 37 37 22 22 26 26 22 22 25 25 8 8 23 23 23 23 42 42 25 25 43 43 9 9 26 26 1 1 1 1 1 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 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 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 20 20 20 21 21 10 10 10 12 12 12 12 14 14 14 14 14 14 18 18 18 18 17 17 25 25 28 28 28 28 11 11 11 11 11 11 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 16 16 16 16 16 16 17 17 17 17 22 22 22 22 24 24 24 24 24 24 24 24 24 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 13 35 36 4 10 11 19 21 15 17 15 17 16 30 31 16 30 31 3 13 3 13 12 16 23 27 26 29 26 29 13 15 13 15 13 15 24 33 34 24 33 34 24 33 34 1 4 1 4 1 4 18 20 18 20 12 32 12 32 11 32 11 32 8 16 8 16 3 7 3 7 1 35 36 1 35 36 17 22 17 22 17 22 8 12 8 12 23 37 23 37 38 39 40 38 39 40 38 39 40 25 26 25 26 8 27 8 27 28 42 28 42 29 43 29 43 9 29 9 29 28 44 28 44 27 44 27 44 17.8871 139.1654 -105.6793 -172.3166 10.1108 -53.9649 -176.4353 66.9286 179.7661 0.1207 0.4092 -179.2362 -0.0937 -119.6615 119.4422 179.251 59.6832 -61.2131 179.1648 -0.5693 -0.1002 -179.8342 179.9597 -0.0001 0.0198 -179.993 -179.9942 0.004 -0.0392 179.959 144.3224 -38.2473 -94.8323 82.5981 28.3964 -154.1733 -57.328 61.9192 -179.3331 -178.66 -59.4128 59.3349 56.2565 175.5037 -65.7486 -151.8899 30.5771 -32.8617 149.6054 91.6946 -85.8384 178.3526 -0.9107 0.9539 -178.3094 -178.5438 0.9957 -1.1321 178.4075 0.4503 -179.0812 -179.9898 0.4787 179.937 -0.0972 0.3315 -179.7027 -179.8726 -0.1283 -0.5882 179.1561 -22.8654 -141.4905 99.1634 157.8546 39.2295 -80.1166 0.0313 -179.9531 116.8093 -63.1751 -116.6911 63.3245 -179.9964 0.0376 -0.0098 -179.9759 179.9834 -0.0141 0.0 -179.9975 172.2687 53.4159 -69.896 51.7732 -67.0796 169.6085 -64.5399 176.6073 53.2954 0.0181 179.9931 -179.9844 -0.0095 -0.0293 179.9833 179.9955 0.0081 -179.9802 0.0235 -0.0055 179.9982 179.9989 0.0096 -0.0133 179.9973 -179.9941 0.0077 0.0021 -179.996 0.0159 -179.9991 -179.9947 -0.0096 179.9891 0.0047 -0.0127 -179.9971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 20910 NPrTT= 109465 LenC2= 16078 LenP2D= 50273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 3.63D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00419 0.00588 0.00952 0.01038 0.01202 0.01350 0.01431 0.01442 0.01503 0.01645 0.01713 0.01859 0.01933 0.01975 0.01975 0.01997 0.02012 0.02064 0.02112 0.02115 0.02149 0.02163 0.02183 0.02203 0.02246 0.02293 0.02346 0.03416 0.03920 0.04035 0.04936 0.05220 0.05435 0.05560 0.05780 0.06738 0.06955 0.07028 0.07289 0.07751 0.08547 0.08723 0.09145 0.09251 0.11979 0.12176 0.12354 0.14687 0.15182 0.15940 0.15983 0.16000 0.16000 0.16004 0.16049 0.16092 0.16575 0.18444 0.21444 0.22289 0.22420 0.23027 0.23479 0.23674 0.23800 0.23911 0.24064 0.24705 0.24800 0.24974 0.25001 0.25001 0.25004 0.25009 0.25049 0.25096 0.25374 0.28730 0.29899 0.30709 0.31017 0.31433 0.31989 0.32667 0.33155 0.33960 0.34141 0.34168 0.34230 0.34335 0.34351 0.34352 0.34385 0.34420 0.34953 0.34967 0.35140 0.35301 0.35507 0.36011 0.36657 0.36980 0.37393 0.40135 0.41881 0.42065 0.42187 0.43477 0.44376 0.45243 0.45623 0.46305 0.46988 0.47718 0.47966 0.48753 0.52888 0.53437 0.54478 0.55698 0.56391 0.80935 0.81651 0.89080 0.90307 RFO step: Lambda=-4.65220387D-07. 1 2 3 0.00125021 0.00000124 0.00000000 0.00000119 0.00000054 0.00000054 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 2.83684 2.61190 2.75244 1.88686 2.41003 2.36378 2.43953 2.44065 2.64251 2.81169 2.68090 2.53895 2.62261 2.80630 2.88315 2.96625 2.93321 2.63960 2.69964 2.62224 2.77393 2.76081 2.84438 2.85980 2.08920 2.08943 2.05956 2.73369 2.61876 2.91103 2.09055 2.09173 2.07972 2.09163 2.71992 2.07045 2.75484 2.69297 2.08695 2.08496 2.08759 2.70778 2.63849 2.06825 2.63116 2.06617 2.69860 2.06468 2.08488 1.86914 1.97547 2.18037 2.12727 2.02132 2.16719 2.05471 2.06128 1.91721 1.90350 1.89255 1.91970 1.90903 1.92165 2.04978 2.11150 2.12172 2.11054 1.86928 2.30336 2.13327 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0.00002 0.00006 -0.00002 0.00001 0.00185 0.00193 0.00171 0.00267 0.00275 0.00253 0.00201 0.00209 0.00187 0.00003 0.00004 0.00000 0.00000 -0.00003 -0.00002 -0.00004 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 0.00004 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00004 -0.00003 -0.00003 -0.00002 2.83611 2.61276 2.75242 1.88678 2.40988 2.36365 2.43944 2.44055 2.64242 2.81171 2.68097 2.53889 2.62268 2.80644 2.88319 2.96643 2.93273 2.63950 2.69976 2.62215 2.77402 2.76085 2.84447 2.85984 2.08922 2.08943 2.05958 2.73377 2.61880 2.91094 2.09059 2.09168 2.07982 2.09171 2.71992 2.07046 2.75481 2.69305 2.08705 2.08496 2.08760 2.70775 2.63849 2.06825 2.63120 2.06617 2.69855 2.06469 2.08496 1.86894 1.97551 2.18032 2.12729 2.02132 2.16728 2.05466 2.06124 1.91700 1.90368 1.89236 1.91925 1.90919 1.92215 2.05012 2.11116 2.12171 2.11062 1.86932 2.30324 2.13326 2.09909 2.05050 1.78079 1.91742 1.91591 1.98981 1.99012 1.86823 2.04791 2.11624 2.11880 1.90950 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-3.11413 -0.57668 -2.62373 1.53550 2.53787 0.49082 -1.63313 0.00147 -3.14012 2.06743 -1.07416 -2.06284 1.07876 3.14117 0.00027 -0.00043 -3.14132 3.14149 -0.00009 -0.00009 3.14151 3.06463 0.98620 -1.12404 1.00264 -1.07578 3.09717 -1.05282 -3.13124 1.04171 0.00083 -3.14038 -3.14077 0.00121 -0.00118 3.14066 3.14004 -0.00131 3.14137 0.00009 0.00016 -3.14112 -3.14005 0.00201 0.00131 -3.13982 -3.14018 0.00105 0.00111 -3.14086 -0.00015 -3.14153 3.14096 -0.00042 3.14016 -0.00164 -0.00107 3.14032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000305 0.000030 0.006223 0.001250 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.346051e-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 1 1 2 2 3 4 5 6 7 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 19 19 19 20 20 22 22 23 23 24 24 24 25 26 26 27 27 28 29 20 21 10 41 18 21 9 9 12 14 18 17 25 28 11 19 21 13 15 15 17 18 20 16 30 31 32 17 22 24 33 34 35 36 23 37 25 26 38 39 40 27 28 42 29 43 29 44 1.5012 1.3822 1.4565 0.9985 1.2753 1.2509 1.2909 1.2915 1.3984 1.4879 1.4187 1.3436 1.3878 1.485 1.5257 1.5697 1.5522 1.3968 1.4286 1.3876 1.4679 1.461 1.5052 1.5133 1.1056 1.1057 1.0899 1.4466 1.3858 1.5405 1.1063 1.1069 1.1005 1.1068 1.4393 1.0956 1.4578 1.4251 1.1044 1.1033 1.1047 1.4329 1.3962 1.0945 1.3923 1.0934 1.428 1.0926 -DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 20 10 12 12 14 17 5 5 6 2 2 2 11 11 19 10 10 13 7 7 15 11 11 18 7 7 7 16 16 30 11 11 12 14 14 17 8 8 12 3 3 7 10 10 10 24 24 33 1 1 1 13 13 35 1 1 4 16 16 23 22 22 25 19 19 19 38 38 39 8 8 23 23 23 28 25 25 29 9 9 26 27 27 28 1 2 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 21 41 14 18 18 25 6 28 28 11 19 21 19 21 21 13 15 15 15 17 17 18 20 20 16 30 31 30 31 31 12 32 32 17 22 22 12 16 16 7 13 13 24 33 34 33 34 34 13 35 36 35 36 36 4 10 10 23 37 37 25 26 26 38 39 40 39 40 40 23 27 27 28 42 42 29 43 43 26 29 29 28 44 44 119.4547 107.0936 113.1862 124.9258 121.8839 115.813 124.1711 117.726 118.1029 109.8479 109.0623 108.4354 109.9906 109.3791 110.1024 117.4439 120.9798 121.5654 120.925 107.102 131.9729 122.2272 120.264 117.4892 102.0336 109.8599 109.7719 114.0073 114.0267 107.0411 117.3383 121.2484 121.4001 109.4048 131.6535 118.9418 126.028 125.6988 108.2731 120.771 126.2173 113.0116 113.6132 105.7196 109.9152 109.8698 110.4995 106.9109 112.3493 105.0759 106.9592 110.909 112.8041 108.3405 120.5958 118.2781 121.1256 117.9848 122.2617 119.7535 118.8264 122.0608 119.1127 109.9764 110.5653 112.248 107.9268 107.8054 108.1773 122.7351 117.9729 119.292 119.2272 121.2783 119.4945 120.9291 117.4255 121.6454 118.6814 118.6672 122.6514 118.7876 122.2063 119.0062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 21 21 21 20 20 41 41 41 14 14 18 18 12 12 12 18 18 18 12 12 14 14 25 25 17 17 5 5 6 6 2 2 19 19 21 21 2 2 2 11 11 11 21 21 21 2 2 11 11 19 19 10 10 15 15 10 10 13 13 7 7 17 17 7 7 15 15 11 11 20 20 11 11 11 18 18 18 7 7 30 30 31 31 14 14 22 22 14 14 17 17 10 10 10 33 33 33 34 34 34 16 16 37 37 22 22 26 26 22 22 25 25 8 8 23 23 23 23 42 42 25 25 43 43 9 9 26 1 1 1 1 1 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 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 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 20 20 20 21 21 10 10 10 12 12 12 12 14 14 14 14 14 14 18 18 18 18 17 17 25 25 28 28 28 28 11 11 11 11 11 11 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 16 16 16 16 16 16 17 17 17 17 22 22 22 22 24 24 24 24 24 24 24 24 24 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 13 35 36 4 10 11 19 21 15 17 15 17 16 30 31 16 30 31 3 13 3 13 12 16 23 27 26 29 26 29 13 15 13 15 13 15 24 33 34 24 33 34 24 33 34 1 4 1 4 1 4 18 20 18 20 12 32 12 32 11 32 11 32 8 16 8 16 3 7 3 7 1 35 36 1 35 36 17 22 17 22 17 22 8 12 8 12 23 37 23 37 38 39 40 38 39 40 38 39 40 25 26 25 26 8 27 8 27 28 42 28 42 29 43 29 43 9 29 9 29 28 44 28 44 27 44 27 31.2195 151.9081 -93.0779 -173.8407 6.427 -133.6444 105.7402 -14.1603 -179.691 0.1881 -0.4195 179.4597 -0.171 -121.4561 121.0954 -179.4676 59.2473 -58.2012 -179.5683 0.5706 -0.3569 179.782 179.9609 0.0079 0.0379 -179.9748 179.9447 -0.0358 -0.0046 -179.985 158.772 -22.4098 -81.1752 97.643 39.8664 -141.3154 -60.3848 60.1723 175.2203 179.0873 -60.3555 54.6924 58.4807 179.0378 -65.9142 -161.6401 18.6291 -41.8623 138.4069 79.1114 -100.6194 178.1066 -3.5414 -0.7043 177.6477 -177.9089 3.3937 0.8602 -177.8372 -0.3179 178.3774 179.8374 -1.4673 179.9176 -0.1226 -0.2219 179.738 -179.8602 -0.0082 1.7444 -178.4036 -33.1064 -150.3722 87.8899 145.3221 28.0563 -93.6816 0.0866 -179.9105 118.4583 -61.5388 -118.1892 61.8137 179.9772 0.0172 -0.0253 -179.9853 179.993 -0.0085 -0.0039 179.9946 175.4841 56.3944 -64.5007 57.2942 -61.7955 177.3095 -60.437 -179.5268 59.5782 0.0456 -179.9324 -179.9529 0.0691 -0.0657 179.9472 179.913 -0.0741 179.9866 0.004 0.0086 -179.974 -179.9128 0.1127 0.0749 -179.8995 -179.9203 0.0593 0.0627 -179.9577 -0.0096 -179.9966 179.9638 -0.0232 179.92 -0.0926 -0.0597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 378.2304999999997 AuxInfo=1/0/N:24,19,29,27,22,26,15,14,20,23,16,28,13,11,25,12,17,18,21,10,8,7,9,3,4,2,5,6,1/E:(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,25.1,27.1,28.1/rA:44OOO1O1O1O1NN2NCC3C3C3CC3C3C3C3CCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s5s6;s2;s10;s7;s11;s7;s11s12;s14;s8s12s16;s3s7s13;s10;s1s13;s1s4s10;s16;s22;s19;s8s23;s23;s25;s9s26;s27s28;s14;s14;s15;s19;s19;s20;s20;s22;s24;s24;s24;s2;s26;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.544048 0.000000 4.232094 5.891098 0.000000 2.245067 2.636911 6.190603 0.000000 13.599817 11.473077 11.437387 13.944491 0.000000 13.301068 11.699712 10.544853 13.979728 2.199590 0.000000 4.869720 4.936480 2.312296 6.214676 9.310662 8.650830 0.000000 7.341103 5.426010 5.909925 7.760998 6.280495 6.303573 3.597776 0.000000 12.809279 10.936249 10.397124 13.317739 1.254308 1.254416 8.346217 5.591998 0.000000 2.458005 1.429548 4.851595 2.414570 11.815894 11.826229 4.270199 5.574918 11.166580 0.000000 2.821912 2.399515 3.586582 3.619011 10.827513 10.636689 2.767035 4.551085 10.075248 1.503790 0.000000 5.053033 4.132118 3.576926 5.926736 8.614520 8.268096 1.385136 2.496513 7.776185 3.768656 2.403694 0.000000 2.461517 3.575308 2.384410 4.039926 11.397408 10.954316 2.431653 5.239161 10.533806 2.467671 1.345358 2.785715 0.000000 6.269358 6.318003 2.937725 7.670573 8.548813 7.608575 1.477295 3.669954 7.477429 5.733449 4.233360 2.360213 3.850650 0.000000 4.264663 2.834494 4.081831 4.792021 9.392324 9.287744 2.375468 3.111832 8.672727 2.554620 1.454717 1.335387 2.433108 3.629462 0.000000 7.093412 6.373131 4.322894 8.160767 7.114576 6.341872 2.311728 2.429686 6.088945 6.058956 4.646993 2.296272 4.680318 1.493132 3.603664 0.000000 6.503491 5.224272 4.607407 7.262085 7.175488 6.824435 2.302820 1.340278 6.320719 5.082491 3.815480 1.456049 4.224321 2.372013 2.531293 1.387551 0.000000 3.812570 4.816084 1.228826 5.499518 10.693638 10.002305 1.383057 4.876365 9.724726 3.866469 2.478136 2.440680 1.506429 2.540508 2.853074 3.662753 3.636414 0.000000 3.263206 2.409374 5.581970 3.186106 12.165312 12.259390 5.017123 6.065888 11.564784 1.530712 2.510180 4.473274 3.341492 6.423630 3.302575 6.684505 5.681780 4.650065 0.000000 1.444452 4.127587 2.856469 3.581455 12.885820 12.405176 3.791352 6.722758 12.012085 2.866992 2.471310 4.276019 1.490534 5.104740 3.814764 6.091708 5.711218 2.572307 3.585129 0.000000 1.353596 2.336517 5.037747 1.229819 13.157703 13.074025 5.080230 6.900102 12.467619 1.524265 2.518175 4.888315 2.839791 6.545385 3.827828 7.106164 6.280311 4.323171 2.490653 2.468641 0.000000 8.465269 7.568952 5.542886 9.477135 5.985822 5.018048 3.671780 2.831362 4.880532 7.357855 5.982715 3.593543 6.054941 2.607522 4.845055 1.374795 2.373374 4.996575 7.935192 7.460015 8.448190 0.000000 9.178979 7.743771 6.707952 9.914803 4.729502 4.127745 4.620699 2.431321 3.725541 7.747781 6.515161 4.140353 6.846807 3.833082 5.195339 2.385108 2.699832 5.999482 8.255112 8.313062 8.968278 1.404661 0.000000 3.887155 2.869003 6.950732 3.022471 13.276267 13.529064 6.486994 7.298191 12.763001 2.514272 3.851679 5.888548 4.669875 7.909623 4.639581 8.127328 7.053194 6.068733 1.515206 4.625539 2.911360 9.356106 9.584280 0.000000 8.637496 6.747768 6.822182 9.097222 4.966545 4.973804 4.550911 1.348802 4.243751 6.922879 5.865439 3.673396 6.457942 4.212342 4.441563 2.745005 2.279348 5.907723 7.380895 7.948170 8.236965 2.437146 1.423845 8.606496 0.000000 10.578989 9.080378 7.968316 11.296375 3.566337 2.724485 5.969168 3.697248 2.437361 9.134416 7.917554 5.543831 8.237995 5.042482 6.586041 3.679714 4.102831 7.337212 9.611002 9.696882 10.365109 2.443185 1.403755 10.918656 2.449952 0.000000 9.654008 7.369306 8.160255 9.867430 4.118769 4.716612 5.865023 2.367005 3.713754 7.737381 6.857580 4.858242 7.604734 5.601902 5.403455 4.135490 3.563690 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12.073190 10.542826 12.610001 11.925834 8.684625 8.908230 5.489479 3.115126 2.559716 5.201099 3.969508 11.064627 1.784971 1.788329 0.000000 3.685731 0.998486 6.646174 2.098798 12.388731 12.696159 5.759903 6.330933 11.894979 1.993336 3.163026 5.011847 4.260304 7.180349 3.673988 7.320046 6.138465 5.549031 2.999957 4.548687 2.318489 8.533835 8.713856 3.142183 7.679985 10.055418 8.248226 10.433237 9.629070 7.850111 7.595338 3.371920 3.418831 3.929231 5.430039 5.008971 9.472253 4.191440 2.668303 3.343066 0.000000 11.188281 10.084808 8.214105 11.947119 3.952258 2.410752 6.474575 4.688652 2.670860 10.048681 8.685073 6.279603 8.828833 5.368936 7.485396 4.143778 4.879724 7.817537 10.696162 10.256911 11.075142 2.771951 2.201866 12.127070 3.490505 1.094468 3.946048 2.156857 3.458894 5.615537 5.618840 7.648265 10.101957 10.787402 10.415352 10.754230 2.565076 12.599561 12.196335 12.812536 10.895298 0.000000 9.551994 6.946094 8.543802 9.391111 4.848720 5.793235 6.201557 2.600015 4.677389 7.558787 6.768472 5.024656 7.685700 6.228945 5.347218 4.834126 3.935378 7.501899 8.172517 9.148245 8.836365 4.657656 3.470902 9.234890 2.166068 3.945101 1.093369 3.435796 2.175207 6.880593 6.878574 4.758270 7.417079 8.744080 9.758361 9.636233 5.623763 9.727367 8.903173 10.074861 7.691125 5.039184 0.000000 11.893622 9.476571 10.316344 11.862833 2.418405 3.975824 8.044941 4.595782 2.692746 10.026069 9.109875 7.092814 9.870492 7.661178 7.682530 6.149498 5.755783 9.438273 10.622812 11.367414 11.275805 5.393509 3.954430 11.734302 3.462410 3.448464 2.180349 2.178568 1.092579 8.192257 8.192233 7.223583 9.838587 11.113569 11.871349 11.860269 6.026292 12.181836 11.431279 12.584805 10.215172 4.331093 2.548314 0.000000 0.4414948 0.0636146 0.0574505 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= 293 293 293 294 294 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 20910 NPrTT= 109465 LenC2= 15921 LenP2D= 49692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 4.25D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 292 292 292 292 292 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1384.29032486432 -1384.26250882788 0.027816036439 -1377.67777900054 6.584729827335 -1384.39399664077 -6.716217640229 -1384.81810773845 -0.424111097674 -1384.85059187123 -0.032484132787 -1384.91236565320 -0.061773781966 -1384.91493760342 -0.002571950215 -1384.91979750234 -0.004859898925 -1384.92018497843 -0.000387476089 -1384.92034367137 -0.000158692942 -1384.92037177062 -0.000028099253 -1384.92040144572 -0.000029675096 -1384.92041580857 -0.000014362854 -1384.92041916420 -0.000003355621 -1384.92057061129 -0.000151447090 -1384.92057051478 0.000000096501 -1384.92057108304 -0.000000568255 -1384.92057116137 -0.000000078328 -1384.92057128934 -0.000000127971 -1384.92057131149 -0.000000022149 -1384.92057131345 -0.000000001965 -1384.92057131348 -0.000000000027 -1384.92057131349 -0.000000000009 -1384.92057131 24 1.380892604845e+03 -8.441634260930e+03 3.071879243031e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1335818718. IVT= 330318 IEndB= 330318 NGot= 4160749568 MDV= 2841468771 LenX= 2841468771 LenY= 2841365930 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= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.23545757e-01 -8.30263619e-01 -7.55305176e-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 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022935521 -0.017217478 0.005516712 0.015664735 0.030370930 -0.009174267 -0.005244194 -0.062982234 -0.003642261 -0.017209388 0.007883330 0.013442606 0.021812063 0.046148596 0.002059243 0.017183907 -0.049092430 -0.002245495 0.011363599 0.002213514 0.000781025 -0.031217705 0.008836135 0.000438061 0.002194169 -0.001463231 0.000039750 0.002055703 -0.007023473 0.003161334 0.023380778 0.029269756 -0.002070183 0.020190483 -0.005383536 -0.000849849 0.016787139 -0.035629645 -0.001850780 -0.006455076 -0.005119015 -0.000071756 -0.041948123 0.030872914 0.001972104 0.016056550 -0.027851300 -0.001261606 -0.016083299 0.029169786 0.000927086 -0.028816875 0.050130671 0.002513872 0.000352574 0.008719497 -0.003039588 0.009222099 -0.013555404 -0.002070037 0.004517555 0.004005503 -0.006593123 -0.006144494 -0.021377255 -0.000928501 0.012221052 -0.006865525 -0.000257030 -0.009909712 0.010656731 -0.009430771 0.002429410 -0.003565617 -0.000182239 0.012261008 -0.009433479 -0.000422005 0.023349088 0.028351936 0.001316060 -0.026109755 -0.017699950 -0.000845919 -0.019783730 0.031902598 0.001386047 0.000996828 -0.008535124 -0.002978851 0.001124231 -0.008828497 0.002163618 0.002335340 0.004379257 0.001000337 0.008313004 -0.002046551 0.001150971 0.000862857 -0.007321989 -0.001384180 -0.000646715 -0.005783123 0.000698631 -0.002956689 -0.002780066 -0.007404929 0.005820977 -0.004811088 -0.000222394 -0.000268379 0.003101621 -0.006790483 0.001173075 0.000816465 0.005268520 -0.005193171 -0.000730395 0.003724666 0.001803549 -0.001273885 0.016136068 0.005293790 -0.001728497 -0.000076134 -0.004539859 0.001211105 0.000068649 0.006697122 0.000058446 0.000027022 0.062982234 0.015406629 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1384.96692519505 -1384.96696549454 -0.000040299491 -1384.96696481076 0.000000683777 -1384.96696575612 -0.000000945366 -1384.96696586147 -0.000000105340 -1384.96696590101 -0.000000039542 -1384.96696592770 -0.000000026689 -1384.96696592858 -0.000000000888 -1384.96696592871 -0.000000000123 -1384.96696592869 0.000000000012 -1384.96696593 10 1.378740783325e+03 -8.362418102258e+03 3.033744260883e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1335818718. IVT= 330318 IEndB= 330318 NGot= 4160749568 MDV= 2841468771 LenX= 2841468771 LenY= 2841365930 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= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.833890 -18.814442 -18.813659 -18.785305 -18.778364 -18.751224 -14.224861 -14.091279 -14.043297 -10.052814 -10.026366 -10.004026 -9.996540 -9.994774 -9.993918 -9.989687 -9.988385 -9.987268 -9.973038 -9.971679 -9.968709 -9.963311 -9.962223 -9.955528 -9.952946 -9.949006 -9.939323 -9.925687 -9.896893 -1.123350 -1.034470 -0.977605 -0.969677 -0.968225 -0.947684 -0.930767 -0.906375 -0.833407 -0.811483 -0.786556 -0.766152 -0.744571 -0.737938 -0.731336 -0.699628 -0.689136 -0.667324 -0.650847 -0.633633 -0.597479 -0.590744 -0.581410 -0.578001 -0.568565 -0.531964 -0.523557 -0.520533 -0.512788 -0.496225 -0.482684 -0.480019 -0.477906 -0.474252 -0.462703 -0.458117 -0.450982 -0.444220 -0.438070 -0.426861 -0.426307 -0.418502 -0.410974 -0.409901 -0.406467 -0.402686 -0.394154 -0.388570 -0.385584 -0.383832 -0.371188 -0.360864 -0.359558 -0.355620 -0.348603 -0.341947 -0.330806 -0.323344 -0.320083 -0.317734 -0.297287 -0.287764 -0.282171 -0.278598 -0.272167 -0.270443 -0.255257 -0.254203 -0.253299 -0.248401 -0.243135 -0.228674 -0.216118 -0.158152 -0.128204 -0.107390 -0.079499 -0.066327 -0.062587 -0.041555 0.001400 0.021948 0.038604 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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 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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13241 0.85925 0.95579 0.88300 1.19588 1.02375 1.19329 0.39800 0.17182 0.37240 1.13232 0.85944 0.94001 0.93265 1.18654 1.08343 1.17696 0.43501 0.34432 0.38386 1.13251 0.85919 0.97049 0.86896 1.29343 1.02715 1.05595 0.44433 0.22567 0.39545 1.13255 0.85912 0.97621 0.86926 1.12827 1.18849 1.05367 0.35374 0.37010 0.30543 1.13277 0.85881 0.99254 0.93026 1.23961 1.00983 1.03413 0.37672 0.25598 0.36687 1.13276 0.85882 0.99189 0.92925 1.29834 0.94705 1.03989 0.41141 0.22369 0.36898 1.15925 0.83091 0.82943 0.74317 0.98091 0.97313 1.11597 0.13960 0.07980 0.41402 1.15976 0.83023 0.88766 0.77702 0.95570 1.12319 0.83912 -0.07513 0.18820 0.26664 1.15966 0.83046 0.89418 0.64800 1.00425 0.94246 0.96186 0.17676 0.05123 0.30993 1.17441 0.81377 0.73028 0.65193 0.87140 0.78235 0.87821 0.05396 0.04662 0.04547 1.17440 0.81374 0.75535 0.41234 0.91790 0.91497 0.75103 -0.19186 -0.20893 0.21256 1.17436 0.81374 0.76679 0.32933 0.93915 0.83900 0.80283 -0.05752 -0.23002 0.18928 1.17427 0.81379 0.74189 0.48717 0.89126 0.91335 0.81743 -0.00915 -0.08423 0.24760 1.17425 0.81415 0.73089 0.69083 0.78033 0.90008 0.98208 0.07814 0.10575 0.24599 1.17425 0.81397 0.74327 0.59003 0.89649 0.96694 0.78903 0.05082 0.22845 0.21204 1.17433 0.81384 0.75530 0.37163 0.93643 0.89463 0.77470 -0.17995 -0.14228 0.20875 1.17434 0.81366 0.76418 0.47068 0.91441 0.89819 0.78039 0.01020 0.26364 0.22478 1.17445 0.81384 0.78096 0.24812 0.84696 0.88839 0.78261 0.19379 0.07315 0.17863 1.17432 0.81416 0.72656 0.63087 0.90827 0.90763 0.83375 0.13927 0.14960 0.10767 1.17437 0.81407 0.74249 0.69974 0.83998 0.88252 0.87928 0.12008 0.15321 0.15829 1.17460 0.81389 0.79950 0.27111 0.83892 0.79793 0.80878 0.14231 0.07835 0.11656 1.17435 0.81390 0.74748 0.63656 0.93320 0.94162 0.74418 0.08742 0.18779 0.21379 1.17433 0.81387 0.75603 0.40319 0.92326 0.91133 0.77965 -0.21974 -0.24812 0.21319 1.17422 0.81435 0.72339 0.69696 0.88576 0.90053 0.92839 0.16285 0.18816 0.22578 1.17439 0.81380 0.76606 0.41755 0.87036 0.92947 0.77395 0.05105 0.06518 0.21130 1.17434 0.81392 0.75092 0.61641 0.92557 0.95372 0.74409 0.17212 0.18454 0.21250 1.17439 0.81398 0.75519 0.56701 0.92548 0.94184 0.74471 -0.01489 0.16546 0.22078 1.17440 0.81390 0.76622 0.39379 0.77421 0.95823 0.83880 -0.06591 -0.25798 0.21946 1.17438 0.81402 0.75449 0.58791 0.94423 0.92767 0.74417 0.10801 0.10384 0.21586 0.50401 0.21676 0.50362 0.21519 0.50347 0.17641 0.51032 0.24881 0.51519 0.27034 0.50559 0.20385 0.50991 0.24314 0.51253 0.21709 0.50964 0.26590 0.50831 0.25121 0.51035 0.25563 0.46726 0.15826 0.50504 0.19907 0.50987 0.20986 0.50538 0.19944 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 O O O O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.185602 -0.474534 -0.273147 -0.236841 -0.197507 -0.202083 -0.266190 0.047592 0.021202 -0.048402 0.448485 0.433041 0.006635 -0.502481 -0.465282 0.392602 -0.314466 0.019104 -0.392099 -0.464036 0.158055 -0.480287 0.493008 -0.700398 -0.073123 -0.548131 -0.293959 0.384883 -0.374591 0.279229 0.281191 0.320125 0.240875 0.214462 0.290562 0.246942 0.270378 0.224464 0.240488 0.234020 0.374475 0.295891 0.280276 0.295176 0.00000 -2.03910599e-01 -2.82642842e-01 -1.15043989e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5183 -0.7184 -2.9241 3.0554 -231.1383 -167.8481 -167.2610 -8.3175 16.6426 -2.4936 -42.3892 20.9011 21.4881 -8.3175 16.6426 -2.4936 -394.4813 27.2923 -10.5469 56.7577 -14.1227 -118.9874 16.3768 -6.4525 5.5260 18.9174 -25112.2923 -2753.8579 -552.2381 180.4947 563.9305 9.6665 -46.7831 -30.7962 -51.2344 -3649.3293 -3341.9767 -521.6199 -106.4571 -40.0983 61.0431 0 -1384.9669659 6.543E-9 7.316E-5 -31.5153104,15.5394219,15.9758885,-6.1838304,12.3733838,-1.8539259 C01 [X(C20H15N3O6)] -0.2039106 -0.2826428 -1.1504399 @ -0.000021475 -0.000405487 -0.000186801 0.000043663 -0.000017796 0.000030750 0.000001509 0.000121904 -0.000001146 0.000006589 -0.000047915 -0.000027400 -0.000039962 -0.000042505 0.000010724 -0.000034155 0.000044041 0.000022868 0.000025844 0.000049225 0.000006082 -0.000039888 -0.000023130 -0.000005459 0.000115074 -0.000009940 -0.000050761 -0.000167500 0.000044834 0.000005998 -0.000056275 -0.000153835 -0.000015272 -0.000090965 -0.000019702 -0.000015081 0.000053570 0.000057644 -0.000012768 -0.000002834 -0.000033796 0.000006343 0.000074159 0.000019100 -0.000022669 -0.000012371 -0.000008264 -0.000003260 0.000041295 0.000067464 0.000009322 -0.000009679 -0.000149413 0.000005565 -0.000031578 -0.000036493 -0.000086250 -0.000144844 0.000203356 0.000209617 0.000220033 0.000384381 0.000068226 0.000036344 -0.000011045 0.000004555 -0.000036017 0.000008928 -0.000000489 0.000034964 -0.000014060 0.000040654 0.000032661 0.000015340 0.000003165 0.000030915 -0.000003516 0.000002701 -0.000037913 0.000000719 -0.000004202 -0.000039009 0.000026859 0.000015118 0.000037138 -0.000051242 -0.000003836 -0.000000814 -0.000001184 -0.000003309 0.000001271 0.000002506 0.000003708 0.000002507 0.000005493 0.000009241 0.000043385 0.000026742 0.000064031 0.000007259 0.000002311 0.000015705 0.000012812 -0.000033077 0.000001715 0.000009939 -0.000033721 -0.000032783 -0.000005286 -0.000005904 0.000000961 -0.000025183 0.000004352 -0.000021200 0.000011753 0.000009417 -0.000022549 -0.000005243 -0.000008532 -0.000000501 -0.000031516 -0.000001074 -0.000020274 -0.000009245 -0.000007488 0.000000344 0.000016534 0.000007416 -0.000000969 -0.000017464 0.000017089 -0.000000415 378.2304999999997 AuxInfo=1/0/N:24,19,29,27,22,26,15,14,20,23,16,28,13,11,25,12,17,18,21,10,8,7,9,3,4,2,5,6,1/E:(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,25.1,27.1,28.1/rA:44OOO1O1O1O1NN2NCC3C3C3CC3C3C3C3CCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s5s6;s2;s10;s7;s11;s7;s11s12;s14;s8s12s16;s3s7s13;s10;s1s13;s1s4s10;s16;s22;s19;s8s23;s23;s25;s9s26;s27s28;s14;s14;s15;s19;s19;s20;s20;s22;s24;s24;s24;s2;s26;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000065567 EM64L-G09RevD.01 29-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C20H15N3O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 378.2304999999997 0 1 AuxInfo=1/0/N:24,19,29,27,22,26,15,14,20,23,16,28,13,11,25,12,17,18,21,10,8,7,9,3,4,2,5,6,1/E:(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,25.1,27.1,28.1/rA:44OOO1O1O1O1NN2NCC3C3C3CC3C3C3C3CCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s5s6;s2;s10;s7;s11;s7;s11s12;s14;s8s12s16;s3s7s13;s10;s1s13;s1s4s10;s16;s22;s19;s8s23;s23;s25;s9s26;s27s28;s14;s14;s15;s19;s19;s20;s20;s22;s24;s24;s24;s2;s26;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15497.inp" -scrdir="/scratch/" chk=000065567-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 000065567 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 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000401 0.000080 0.050109 0.013523 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.663158e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2564.9661553920 320 756 320 102 102 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 44 44 44 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 0 378.2304999999997 AuxInfo=1/0/N:24,19,29,27,22,26,15,14,20,23,16,28,13,11,25,12,17,18,21,10,8,7,9,3,4,2,5,6,1/E:(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,25.1,27.1,28.1/rA:44OOO1O1O1O1NN2NCC3C3C3CC3C3C3C3CCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s5s6;s2;s10;s7;s11;s7;s11s12;s14;s8s12s16;s3s7s13;s10;s1s13;s1s4s10;s16;s22;s19;s8s23;s23;s25;s9s26;s27s28;s14;s14;s15;s19;s19;s20;s20;s22;s24;s24;s24;s2;s26;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.701288 0.000000 4.275015 6.088828 0.000000 2.287996 2.706303 6.222301 0.000000 13.698591 11.628832 11.526634 13.900855 0.000000 13.387610 11.901329 10.605220 13.944444 2.282003 0.000000 4.829610 5.009748 2.343155 6.096433 9.424930 8.771429 0.000000 7.368684 5.496000 5.945629 7.659933 6.373327 6.417054 3.605127 0.000000 12.898501 11.110889 10.467052 13.275541 1.290945 1.291536 8.455364 5.688242 0.000000 2.520392 1.456526 4.940265 2.445647 12.033547 12.049572 4.287771 5.695899 11.382909 0.000000 2.881891 2.440946 3.693826 3.583346 10.957087 10.780196 2.763220 4.587294 10.206425 1.525697 0.000000 5.049804 4.180383 3.643432 5.808741 8.729555 8.402133 1.398357 2.505970 7.893496 3.818669 2.405649 0.000000 2.497509 3.698175 2.441845 4.044268 11.519061 11.070925 2.401555 5.274743 10.647578 2.498643 1.396813 2.797423 0.000000 6.200379 6.422494 2.861961 7.538008 8.699011 7.749110 1.487884 3.716733 7.614035 5.770508 4.245259 2.409885 3.808746 0.000000 4.267221 2.804938 4.197385 4.656054 9.559456 9.483449 2.423908 3.186646 8.848794 2.571466 1.428588 1.387631 2.465988 3.717403 0.000000 7.083087 6.507476 4.294435 8.062219 7.232284 6.444636 2.332997 2.483157 6.191442 6.164535 4.699688 2.361994 4.692329 1.513339 3.728956 0.000000 6.501657 5.297744 4.630353 7.143984 7.282446 6.945111 2.305947 1.343553 6.426713 5.169089 3.837229 1.467901 4.237589 2.416100 2.608587 1.446605 0.000000 3.759177 4.921361 1.275330 5.416763 10.843232 10.147500 1.418672 4.931961 9.865408 3.872301 2.502396 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1.439321 0.000000 3.898794 3.009217 6.894779 3.375031 13.849458 14.032411 6.529276 7.705450 13.296684 2.602683 3.928072 6.071359 4.621920 7.976787 4.830246 8.362697 7.332938 5.996549 1.540451 4.421887 3.060271 9.644252 9.983352 0.000000 8.686105 6.862396 6.857082 9.020509 5.027165 5.046795 4.584982 1.387826 4.301582 7.081426 5.936661 3.720159 6.517453 4.273795 4.556012 2.792986 2.314095 5.985378 7.756985 8.022059 8.261395 2.494030 1.457799 9.062621 0.000000 10.630487 9.244200 7.996633 11.230557 3.633151 2.764846 6.046058 3.773482 2.478913 9.314750 8.021029 5.637892 8.315068 5.139189 6.744135 3.743255 4.184023 7.441616 9.967719 9.785093 10.403067 2.505990 1.425060 11.353680 2.485449 0.000000 9.729781 7.468941 8.234225 9.801258 4.164575 4.809641 5.926905 2.417597 3.777335 7.913585 6.942149 4.920027 7.691378 5.703310 5.517680 4.225823 3.622341 7.300813 8.550546 9.187414 9.153262 3.800266 2.494467 9.731503 1.432894 2.852195 0.000000 11.435018 9.640161 9.148629 11.802747 2.378166 2.383341 7.059352 4.203544 1.485028 9.897921 8.727832 6.431730 9.201575 6.325711 7.365144 4.854221 4.968748 8.476305 10.533129 10.698349 11.060155 3.766538 2.433782 11.830488 2.816604 1.396228 2.427538 0.000000 11.050906 8.859158 9.279141 11.170011 2.772886 3.666446 7.035514 3.700513 2.505848 9.291579 8.277427 6.157210 8.951725 6.589713 6.861188 5.076513 4.771900 8.440973 9.913504 10.454972 10.516438 4.301541 2.862809 11.105621 2.458186 2.477950 1.392348 1.428039 0.000000 6.592398 7.055311 2.855834 8.123620 9.090068 7.999882 2.133939 4.434758 7.965668 6.263328 4.771239 3.155309 4.178681 1.105556 4.383437 2.207679 3.188543 2.842199 6.716246 5.302568 6.979897 3.068190 4.378990 8.253790 4.895405 5.510891 6.309993 6.749720 7.116889 0.000000 6.356341 6.937342 2.845636 7.758709 9.092668 8.003836 2.132918 4.433257 7.968474 6.271514 4.767344 3.152213 4.171273 1.105680 4.377891 2.208009 3.187036 2.833980 7.102636 5.280013 6.750073 3.069990 4.380107 8.598618 4.894888 5.513088 6.309157 6.751434 7.117145 1.777988 0.000000 4.905059 2.475168 5.286746 4.807377 9.272480 9.456917 3.418496 3.040108 8.693006 2.805410 2.200922 2.165465 3.453601 4.575065 1.089874 4.282451 2.941694 4.013416 3.638297 4.716255 4.121703 5.379768 5.449262 4.806895 4.416715 6.793866 5.127492 7.214253 6.513741 5.271145 5.256493 0.000000 4.199313 2.658998 5.753801 4.282883 11.866956 11.989184 4.904483 5.796766 11.280238 2.151426 2.719575 4.310149 3.609408 6.252892 3.205732 6.476068 5.440036 4.709741 1.106274 4.078543 3.483752 7.692578 7.990947 2.180656 7.107636 9.336548 7.821143 9.828006 9.165182 6.488535 7.036182 3.216018 0.000000 3.039553 3.420777 4.931853 3.849840 13.004863 12.865410 4.855043 6.770763 12.289058 2.207430 2.739789 4.748099 2.948955 6.234952 3.829296 6.856037 6.092079 4.159905 1.106898 2.801415 2.849732 8.177645 8.754135 2.189172 8.088762 10.146627 9.007493 10.829452 10.336986 6.349884 6.866576 4.263032 1.778048 0.000000 2.079470 5.190542 2.577412 4.316662 13.395103 12.746786 4.020828 7.295746 12.447529 3.877263 3.382113 4.801679 2.158498 5.105757 4.582011 6.315822 6.160589 2.646061 4.447094 1.100540 3.304654 7.652197 8.666543 5.469527 8.465863 10.039430 9.704320 11.042441 10.916692 5.300667 5.103828 5.527580 5.166352 3.855681 0.000000 2.109032 4.655615 3.380151 4.133916 13.517225 13.026578 4.342465 7.290691 12.637309 3.200957 3.060348 4.856567 2.186797 5.584580 4.372248 6.637617 6.274201 3.113666 3.141866 1.106843 2.995771 8.000499 8.892155 4.126751 8.536115 10.290539 9.688624 11.202033 10.955136 5.627895 5.916569 5.202203 3.870575 2.292877 1.789661 0.000000 9.095805 8.670529 5.745551 10.181949 6.347606 4.971470 4.302785 3.999294 5.120886 8.334534 6.854310 4.539535 6.703766 2.983425 5.902604 2.177555 3.455317 5.518590 8.994138 8.036070 9.204140 1.095635 2.199378 10.502404 3.489959 2.751484 4.688493 4.138271 4.956909 3.167044 3.170096 6.390435 8.565363 8.910979 8.074804 8.528684 0.000000 4.758435 3.978926 7.453873 4.443827 14.279468 14.474970 7.138393 8.267044 13.741815 3.550595 4.713358 6.708891 5.324618 8.533051 5.542536 8.913628 7.915791 6.614483 2.180599 5.099730 4.083958 10.163258 10.491547 1.104369 9.584523 11.835134 10.225182 12.296572 11.572917 8.693547 9.228995 5.514293 2.500809 2.530835 6.136582 4.596538 11.003729 0.000000 4.490236 2.665456 7.556645 3.415543 13.637760 13.988334 6.919847 7.627450 13.172729 2.833386 4.244224 6.264698 5.176971 8.367339 4.930558 8.587243 7.429848 6.551756 2.187313 5.155521 3.387317 9.819912 10.015823 1.103312 8.973573 11.355791 9.504191 11.716497 10.881507 8.749204 8.994637 4.672255 2.538143 3.105843 6.204759 5.028925 10.744193 1.785222 0.000000 3.472228 3.470956 6.989533 2.901189 14.679044 14.788175 6.928250 8.434258 14.087660 2.922799 4.302880 6.618082 4.782802 8.396660 5.401829 8.920808 7.963481 6.209839 2.209519 4.254998 2.781407 10.247593 10.677571 1.104706 9.811351 12.073190 10.542826 12.610000 11.925833 8.684624 8.908230 5.489479 3.115126 2.559715 5.201099 3.969507 11.064626 1.784971 1.788329 0.000000 3.685731 0.998486 6.646174 2.098798 12.388731 12.696159 5.759903 6.330933 11.894979 1.993336 3.163027 5.011848 4.260304 7.180349 3.673987 7.320046 6.138466 5.549032 2.999956 4.548687 2.318488 8.533835 8.713856 3.142183 7.679985 10.055419 8.248226 10.433238 9.629070 7.850111 7.595339 3.371921 3.418831 3.929231 5.430039 5.008971 9.472253 4.191440 2.668303 3.343066 0.000000 11.188281 10.084808 8.214105 11.947119 3.952258 2.410753 6.474575 4.688652 2.670860 10.048681 8.685073 6.279603 8.828832 5.368935 7.485396 4.143778 4.879724 7.817536 10.696162 10.256911 11.075142 2.771951 2.201866 12.127069 3.490505 1.094468 3.946048 2.156857 3.458895 5.615537 5.618840 7.648265 10.101957 10.787402 10.415351 10.754230 2.565075 12.599561 12.196336 12.812536 10.895298 0.000000 9.551993 6.946093 8.543801 9.391111 4.848720 5.793235 6.201556 2.600015 4.677389 7.558787 6.768472 5.024656 7.685699 6.228945 5.347218 4.834126 3.935378 7.501899 8.172516 9.148245 8.836365 4.657655 3.470902 9.234890 2.166068 3.945101 1.093369 3.435796 2.175207 6.880593 6.878574 4.758269 7.417079 8.744079 9.758360 9.636233 5.623763 9.727367 8.903173 10.074860 7.691125 5.039185 0.000000 11.893621 9.476571 10.316343 11.862833 2.418405 3.975824 8.044940 4.595782 2.692745 10.026069 9.109874 7.092815 9.870492 7.661177 7.682529 6.149498 5.755783 9.438272 10.622812 11.367413 11.275805 5.393508 3.954430 11.734301 3.462410 3.448464 2.180348 2.178568 1.092579 8.192257 8.192233 7.223582 9.838587 11.113569 11.871349 11.860269 6.026292 12.181836 11.431279 12.584804 10.215172 4.331093 2.548315 0.000000 C20H15N3O6 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 0 378.2304999999997 AuxInfo=1/0/N:24,19,29,27,22,26,15,14,20,23,16,28,13,11,25,12,17,18,21,10,8,7,9,3,4,2,5,6,1/E:(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,25.1,27.1,28.1/rA:44OOO1O1O1O1NN2NCC3C3C3CC3C3C3C3CCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s5s6;s2;s10;s7;s11;s7;s11s12;s14;s8s12s16;s3s7s13;s10;s1s13;s1s4s10;s16;s22;s19;s8s23;s23;s25;s9s26;s27s28;s14;s14;s15;s19;s19;s20;s20;s22;s24;s24;s24;s2;s26;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4414948 0.0636146 0.0574505 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= 20910 NPrTT= 109465 LenC2= 15921 LenP2D= 49692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 4.25D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 292 292 292 292 292 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1384.33881286292 -1384.38497611940 -0.046163256484 -1378.37809668607 6.006879433331 -1384.42848181337 -6.050385127302 -1382.64836008179 1.780121731584 -1384.92825591779 -2.279895836000 -1384.93359114872 -0.005335230928 -1384.95241690545 -0.018825756733 -1384.96416139916 -0.011744493706 -1384.96656085107 -0.002399451918 -1384.96675781076 -0.000196959691 -1384.96678443818 -0.000026627414 -1384.96679343278 -0.000008994602 -1384.96695823630 -0.000164803519 -1384.96689266373 0.000065572565 -1384.96696392290 -0.000071259167 -1384.96696781057 -0.000003887666 -1384.96696779823 0.000000012340 -1384.96696789338 -0.000000095155 -1384.96696795004 -0.000000056663 -1384.96696795366 -0.000000003620 -1384.96696795412 -0.000000000452 -1384.96696795423 -0.000000000116 -1384.96696795427 -0.000000000036 -1384.96696795 24 1.378740727272e+03 -8.362418145934e+03 3.033744295316e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1335819242. IVT= 330842 IEndB= 330842 NGot= 4160749568 MDV= 2841468247 LenX= 2841468247 LenY= 2841365406 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= 51360 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 4160748804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1335501727. 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= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.22D-14 1.00D-09 XBig12= 2.35D+03 3.59D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.22D-14 1.00D-09 XBig12= 8.98D+02 8.52D+00. 132 vectors produced by pass 2 Test12= 2.22D-14 1.00D-09 XBig12= 2.36D+00 1.21D-01. 132 vectors produced by pass 3 Test12= 2.22D-14 1.00D-09 XBig12= 2.74D-03 5.74D-03. 119 vectors produced by pass 4 Test12= 2.22D-14 1.00D-09 XBig12= 5.86D-07 8.77D-05. 31 vectors produced by pass 5 Test12= 2.22D-14 1.00D-09 XBig12= 6.62D-11 9.00D-07. 2 vectors produced by pass 6 Test12= 2.22D-14 1.00D-09 XBig12= 1.24D-14 9.75D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 680 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 319.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 553.238 -28.800 277.022 -0.159 9.110 128.484 1022.020 -97.821 710.851 7.412 43.807 215.994 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4640S 2017-05-29T19:08:25.000+02:00 -18.83389 -18.81444 -18.81366 -18.78530 -18.77836 -18.75122 -14.22486 -14.09128 -14.04330 -10.05281 -10.02636 -10.00403 -9.99654 -9.99477 -9.99392 -9.98969 -9.98839 -9.98727 -9.97304 -9.97168 -9.96871 -9.96331 -9.96222 -9.95553 -9.95295 -9.94901 -9.93932 -9.92569 -9.89690 -1.12335 -1.03447 -0.97760 -0.96968 -0.96823 -0.94768 -0.93077 -0.90637 -0.83341 -0.81148 -0.78656 -0.76615 -0.74457 -0.73794 -0.73134 -0.69963 -0.68913 -0.66732 -0.65085 -0.63363 -0.59748 -0.59074 -0.58141 -0.57800 -0.56857 -0.53196 -0.52356 -0.52053 -0.51279 -0.49622 -0.48269 -0.48002 -0.47790 -0.47425 -0.46270 -0.45812 -0.45098 -0.44422 -0.43807 -0.42686 -0.42631 -0.41850 -0.41097 -0.40990 -0.40647 -0.40269 -0.39416 -0.38857 -0.38558 -0.38383 -0.37119 -0.36086 -0.35956 -0.35562 -0.34860 -0.34195 -0.33081 -0.32334 -0.32009 -0.31773 -0.29729 -0.28776 -0.28217 -0.27860 -0.27217 -0.27045 -0.25526 -0.25420 -0.25330 -0.24840 -0.24313 -0.22867 -0.21612 -0.15815 -0.12820 -0.10739 -0.07950 -0.06633 -0.06259 -0.04155 0.00140 0.02195 0.03860 0.03950 0.04321 0.05797 0.06360 0.06869 0.07817 0.08773 0.09109 0.09533 0.09773 0.10424 0.10802 0.11811 0.12070 0.12616 0.13176 0.13400 0.13977 0.14309 0.14498 0.15185 0.15694 0.15857 0.16629 0.16858 0.17273 0.17341 0.17986 0.18383 0.18530 0.18955 0.19253 0.19799 0.20556 0.21410 0.22011 0.22384 0.22715 0.23552 0.23966 0.24541 0.25625 0.25721 0.26109 0.26694 0.26958 0.27220 0.27545 0.28269 0.28400 0.29475 0.29699 0.30062 0.30842 0.31027 0.31276 0.31706 0.31964 0.32818 0.33102 0.33262 0.33756 0.33865 0.34481 0.34845 0.35074 0.35765 0.36128 0.36428 0.37134 0.37211 0.37565 0.38767 0.39976 0.40429 0.41325 0.41789 0.42404 0.42661 0.43295 0.44478 0.45091 0.46448 0.46874 0.47213 0.47984 0.48139 0.48889 0.50124 0.50707 0.51253 0.51843 0.52338 0.53035 0.53353 0.54600 0.54912 0.56071 0.57523 0.57717 0.58824 0.59292 0.60300 0.60912 0.62089 0.63622 0.64097 0.64396 0.65641 0.66688 0.66926 0.67654 0.68517 0.69169 0.71447 0.72324 0.73767 0.75430 0.76544 0.77091 0.77443 0.78585 0.80303 0.81535 0.82073 0.83989 0.84310 0.85602 0.86991 0.87673 0.88342 0.89642 0.90094 0.91333 0.91809 0.92748 0.93827 0.94604 0.95689 0.97143 0.97507 0.98670 0.99905 1.00900 1.02389 1.04108 1.05296 1.05910 1.06383 1.07268 1.07689 1.09325 1.09354 1.11507 1.12623 1.13583 1.14494 1.16048 1.18276 1.19728 1.20399 1.22174 1.24400 1.29091 1.29788 1.31987 1.33021 1.35188 1.39162 1.40556 1.42143 1.46472 1.49908 1.54536 1.65662 1.70082 1.74120 1.74693 1.77231 22.24172 22.36195 22.42911 22.44388 22.49552 22.52100 22.53595 22.54698 22.55795 22.58315 22.59061 22.61634 22.63467 22.64478 22.66737 22.68076 22.71846 22.72559 22.74227 22.76958 31.33010 31.47560 31.53047 41.43595 41.47675 41.53646 41.54431 41.55278 41.56272 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 O O O O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.185593 -0.474509 -0.273154 -0.236861 -0.197503 -0.202076 -0.266073 0.047576 0.021196 -0.048586 0.448624 0.432876 0.006632 -0.502548 -0.465199 0.392557 -0.314504 0.019088 -0.392104 -0.464141 0.158140 -0.480282 0.492994 -0.700424 -0.073072 -0.548126 -0.293934 0.384858 -0.374569 0.279253 0.281214 0.320136 0.240886 0.214492 0.290576 0.246984 0.270375 0.224467 0.240509 0.234031 0.374475 0.295897 0.280270 0.295154 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O O N N N C C C C C C C C C C C C C C C C C C C C -0.185593 -0.100034 -0.273154 -0.236861 -0.197503 -0.202076 -0.266073 0.047576 0.021196 -0.048586 0.448624 0.432876 0.006632 0.057919 -0.145063 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23.6697 41.5823 49.7602 62.8760 63.7675 84.2227 95.3101 106.5691 129.7972 144.9483 158.6988 165.9837 189.4914 209.2872 218.4823 230.0213 247.1608 271.6271 280.6969 288.4284 290.9557 320.8475 331.4514 339.7550 360.4863 374.1800 409.2870 424.3001 444.8663 456.4302 474.2160 483.8257 509.9112 520.2605 532.0128 547.7315 582.9246 590.3084 603.5613 624.6393 635.6187 643.2115 680.3271 697.5116 701.9258 715.8179 724.0338 748.9781 756.4104 771.0843 776.7442 783.5082 791.2772 802.2953 866.6503 883.9315 892.0346 895.7589 908.9602 932.4075 945.2203 950.8396 968.0288 977.3680 990.5005 997.2975 1004.2478 1057.4686 1062.0521 1075.0276 1091.0323 1104.8767 1109.7462 1133.4182 1152.4342 1163.6590 1167.9644 1178.7848 1194.4793 1204.8444 1210.8148 1229.9609 1241.6640 1249.9562 1272.0436 1274.3610 1295.2732 1304.5703 1339.2572 1348.9619 1365.9041 1381.6898 1383.6335 1395.0179 1402.9950 1418.9890 1432.2967 1451.0618 1459.4088 1465.1251 1468.0137 1475.6014 1486.7330 1500.2564 1539.8643 1563.5166 1572.8873 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