Gaussian 09 GINC-KIMIK2076 CBGUSER 000182266 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 346.22839999999974 0 1 AuxInfo=1/0/N:25,26,27,19,15,14,22,18,20,24,10,11,9,17,21,8,7,12,16,13,23,6,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:46OOOOO1NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s9;s8;s8;s1s7;s10;s9;s2s12;s4s13;s10s17;s11s15;s11;s3s16s20;s6s14;s1s5s12;s2s3;s6;s6;s4;s14;s14;s15;s18;s19;s20;s22;s22;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25838.inp" -scrdir="/scratch/" chk=000182266.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000182266 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 16 16 14 12 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 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 2 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 14 15 15 16 17 18 19 20 20 22 22 24 24 25 25 25 26 26 26 27 27 27 13 23 16 24 21 24 17 27 23 22 25 26 8 9 13 11 12 10 15 14 18 19 20 16 23 17 22 28 29 19 30 21 18 31 32 21 33 34 35 36 37 38 39 40 41 42 43 44 45 46 1.3896 1.4107 1.3733 1.471 1.3881 1.4627 1.3668 1.4547 1.2039 1.4996 1.4933 1.4935 1.4437 1.416 1.4167 1.4109 1.4415 1.4303 1.4425 1.503 1.384 1.4419 1.4351 1.375 1.4683 1.3994 1.5423 1.109 1.1123 1.3613 1.092 1.4453 1.4201 1.0923 1.0898 1.3628 1.088 1.1104 1.1126 1.0987 1.0987 1.1014 1.0996 1.1023 1.1022 1.1022 1.0994 1.0953 1.0955 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 16 21 17 22 22 25 8 8 9 7 7 11 7 7 10 9 9 14 8 8 19 8 8 16 1 1 7 10 10 10 22 22 28 9 9 19 2 2 12 4 4 13 10 10 17 11 11 15 11 11 21 3 3 16 6 6 6 14 14 34 1 1 5 2 2 2 3 3 36 6 6 6 38 38 39 6 6 6 41 41 42 4 4 4 44 44 45 1 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 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 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 23 24 24 27 25 26 26 9 13 13 11 12 12 10 15 15 14 18 18 19 20 20 16 23 23 7 17 17 22 28 29 28 29 29 19 30 30 12 21 21 13 18 18 17 31 31 15 32 32 21 33 33 16 20 20 14 34 35 34 35 35 5 12 12 3 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 121.6237 106.7244 106.3628 117.9373 111.1238 110.6255 110.206 120.6044 119.4841 119.9114 119.6524 118.4827 121.8649 119.1373 118.0673 122.7954 120.9452 120.0075 119.0451 118.9414 120.8169 120.2417 116.1821 120.6177 123.2001 121.8948 117.5117 120.5935 110.5253 111.1421 111.1298 110.5687 109.0316 104.2681 121.5733 117.9145 120.5121 128.825 109.6279 121.5471 128.2428 112.6108 119.1463 121.2038 121.3504 117.4458 121.1611 117.8681 120.9707 116.5908 120.9028 122.5064 109.5031 127.4988 122.9981 108.4006 113.5387 109.3159 110.3178 108.8495 106.3222 112.1834 117.8969 129.9197 107.7818 107.6314 107.6294 108.2026 108.1976 117.0675 109.1616 114.9854 108.7954 108.4492 106.9061 108.2455 108.9465 108.9481 115.0671 106.7913 108.5335 108.2428 101.7168 110.0572 110.0745 111.9603 111.9397 110.7512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 13 13 24 24 16 16 16 24 24 21 21 21 27 27 17 17 17 25 25 25 26 26 26 22 22 22 26 26 26 22 22 22 25 25 25 9 9 13 13 8 8 13 13 8 8 9 9 7 7 12 12 7 7 11 11 7 7 15 15 7 7 10 10 9 9 9 18 18 18 9 9 14 14 8 8 20 20 8 8 19 19 8 8 23 23 8 8 16 16 1 1 7 7 10 10 10 28 28 28 29 29 29 9 9 30 30 2 2 12 12 4 4 13 13 11 11 33 33 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 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 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 13 13 23 23 16 16 24 24 24 21 21 24 24 24 17 17 27 27 27 22 22 22 22 22 22 25 25 25 25 25 25 26 26 26 26 26 26 8 8 8 8 9 9 9 9 13 13 13 13 11 11 11 11 12 12 12 12 10 10 10 10 15 15 15 15 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 16 16 16 16 23 23 23 23 17 17 17 17 22 22 22 22 22 22 22 22 22 19 19 19 19 21 21 21 21 18 18 18 18 21 21 21 21 7 17 5 12 12 21 3 36 37 16 20 2 36 37 13 18 44 45 46 14 34 35 14 34 35 38 39 40 38 39 40 41 42 43 41 42 43 11 12 11 12 10 15 10 15 1 17 1 17 19 20 19 20 16 23 16 23 14 18 14 18 19 30 19 30 22 28 29 22 28 29 17 31 17 31 15 32 15 32 21 33 21 33 2 21 2 21 1 5 1 5 4 18 4 18 6 34 35 6 34 35 6 34 35 11 32 11 32 3 20 3 20 10 31 10 31 3 16 3 16 -0.0141 -179.9907 -179.9865 0.0603 179.971 -0.0476 0.0803 -116.4167 116.5703 0.0541 -179.9567 -0.0823 116.0411 -116.2008 -0.5804 179.5626 -179.7235 61.4406 -60.9038 -82.1643 40.7965 159.3198 155.0806 -81.9587 36.5647 59.1417 -62.968 175.4668 -177.8616 60.0287 -61.5365 -61.7309 -177.885 60.3812 174.9813 58.8272 -62.9067 -0.0076 179.9826 -179.936 0.0542 -179.939 0.1018 -0.0109 -179.9701 -0.0452 179.9307 -179.9741 0.0018 -0.0726 179.9959 179.9376 0.0061 179.9863 -0.0075 -0.0238 179.9824 179.5423 0.086 -0.5005 -179.9568 -0.1198 179.7454 179.9226 -0.2123 -85.6239 37.5376 153.1794 93.8376 -143.001 -27.3592 -0.1528 179.8596 -179.6194 0.393 0.0569 -179.8591 179.9888 0.0728 0.0099 179.9798 -179.9208 0.0492 -179.9946 0.0259 -0.001 -179.9805 -0.049 -179.9924 179.9577 0.0143 0.0628 179.9117 -179.9141 -0.0652 -176.9904 58.1207 -58.1794 59.516 -65.3729 178.3271 -54.5572 -179.4461 64.2539 0.041 179.9544 -179.8207 0.0927 -0.0041 -179.9939 179.9789 -0.0109 -179.9862 0.0018 0.1424 -179.8696 -179.9958 -0.0078 0.0348 -179.9773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 268 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 103909 LenC2= 16456 LenP2D= 50982. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.42D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00317 0.00451 0.00547 0.00617 0.00882 0.01013 0.01388 0.01481 0.01558 0.01636 0.01648 0.01699 0.01714 0.01740 0.01791 0.01847 0.01893 0.01904 0.01948 0.01982 0.02007 0.02018 0.02022 0.02042 0.02101 0.02121 0.02137 0.02256 0.02282 0.04001 0.04360 0.04388 0.05370 0.05422 0.06819 0.06876 0.07253 0.07296 0.07382 0.09293 0.09512 0.09919 0.09997 0.10674 0.11516 0.11782 0.12827 0.13120 0.15502 0.15974 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16032 0.16040 0.16057 0.16155 0.16244 0.17656 0.18888 0.22461 0.22541 0.22970 0.23576 0.23698 0.24191 0.24589 0.24879 0.24991 0.24995 0.25000 0.25000 0.25001 0.25021 0.25128 0.25280 0.27206 0.28993 0.29238 0.32047 0.32319 0.32386 0.32476 0.32635 0.32833 0.32976 0.33403 0.33430 0.33445 0.33460 0.33573 0.33617 0.33742 0.33824 0.33846 0.34086 0.34165 0.34214 0.34314 0.34472 0.34568 0.34696 0.34886 0.35063 0.35444 0.36020 0.36683 0.37655 0.37834 0.38611 0.39186 0.39228 0.39688 0.41214 0.41728 0.42183 0.42891 0.44792 0.45780 0.46774 0.47795 0.48075 0.49007 0.49499 0.51218 0.51351 0.58343 1.00054 RFO step: Lambda=-2.39701873D-07. 1 2 3 0.00139348 0.00000243 0.00000000 0.00000114 0.00000005 0.00000005 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 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 D116 D117 D118 D119 D120 2.67221 2.71180 2.65243 2.81826 2.67105 2.80585 2.63097 2.79346 2.35282 2.79683 2.78980 2.79292 2.72887 2.72278 2.69579 2.72218 2.73740 2.71972 2.72652 2.87391 2.64687 2.72468 2.71044 2.65006 2.78037 2.67135 2.93731 2.08981 2.08650 2.61841 2.06731 2.68396 2.69406 2.06914 2.07034 2.61728 2.06567 2.11915 2.09021 2.08388 2.08395 2.08531 2.11905 2.08712 2.08710 2.08802 2.11651 2.07992 2.08192 2.08222 2.15389 1.85001 1.84635 2.14094 1.97876 1.95695 1.95041 2.10649 2.07680 2.09990 2.08721 2.08910 2.10688 2.07603 2.05960 2.14755 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0.00034 0.00037 0.00068 -0.00108 0.00048 -0.00129 0.00005 -0.00045 0.00037 -0.00013 0.00078 0.00080 0.00069 0.00099 0.00100 0.00089 0.00068 0.00070 0.00059 -0.00009 -0.00003 -0.00023 -0.00017 0.00005 0.00004 0.00002 0.00001 -0.00022 -0.00049 0.00021 -0.00006 -0.00012 -0.00010 -0.00008 -0.00006 2.67221 2.71178 2.65238 2.81826 2.67102 2.80590 2.63096 2.79347 2.35287 2.79689 2.78981 2.79297 2.72880 2.72279 2.69579 2.72210 2.73738 2.71972 2.72650 2.87393 2.64687 2.72468 2.71047 2.65006 2.78044 2.67134 2.93718 2.08976 2.08649 2.61845 2.06731 2.68397 2.69402 2.06916 2.07034 2.61726 2.06569 2.11927 2.09020 2.08389 2.08397 2.08527 2.11912 2.08710 2.08709 2.08800 2.11654 2.07994 2.08189 2.08227 2.15387 1.85002 1.84635 2.14087 1.97877 1.95661 1.95040 2.10647 2.07681 2.09990 2.08722 2.08910 2.10686 2.07600 2.05962 2.14755 2.12928 2.07336 2.08026 2.07360 2.09611 2.11348 2.04515 2.12142 2.11661 2.10754 2.06862 2.10702 1.95714 1.92818 1.92061 1.92008 1.87249 1.86215 2.12344 2.07567 2.08406 2.23786 1.92675 2.11858 2.24271 1.98136 2.05912 2.15094 2.10170 2.03055 2.11600 2.06649 2.10069 2.05763 2.10813 2.11742 1.92537 2.21579 2.14202 1.96709 1.95249 1.88243 1.91166 1.88418 1.86144 2.03882 2.01760 2.22676 1.87629 1.89661 1.89650 1.90785 1.90776 1.97620 1.92975 1.97278 1.91043 1.88758 1.87591 1.88436 1.91423 1.91313 1.98119 1.88425 1.88515 1.88322 1.81133 1.94182 1.94113 1.93142 1.93094 1.90609 -0.00518 3.13774 -3.14087 0.00161 -3.13999 0.00166 -0.00207 -2.06506 2.06077 -0.00072 3.14051 0.00171 2.05743 -2.05384 -0.02746 3.11279 -3.12248 1.08323 -1.04592 -1.22757 0.93572 2.97744 2.82715 -1.29274 0.74898 1.05021 -1.06866 3.11355 -3.00128 1.16303 -0.93795 -0.98132 -3.04717 1.12898 3.05837 0.99252 -1.11450 -0.00284 3.13968 3.13904 -0.00162 3.14122 0.00274 -0.00066 -3.13914 0.00506 -3.13789 -3.13625 0.00398 -0.00057 -3.14094 3.14008 -0.00029 3.14086 -0.00186 0.00021 3.14067 3.11128 -0.00453 -0.03359 3.13378 0.00085 3.13733 -3.13750 -0.00101 -1.39890 0.74981 2.80155 1.71681 -2.41767 -0.36592 0.00676 -3.13419 -3.10979 0.03245 0.00416 -3.13751 -3.13866 0.00285 0.00012 -3.14104 -3.14023 0.00180 -3.14149 0.00003 0.00123 -3.14043 0.00189 -3.13871 -3.14088 0.00171 -0.00472 3.13827 3.13820 -0.00200 -3.04812 1.04939 -0.97098 1.08179 -1.10388 -3.12424 -0.93738 -3.12305 1.13977 -0.00434 3.13733 -3.14080 0.00087 -0.00061 3.14132 3.14104 -0.00021 3.13930 -0.00291 -0.00348 3.13749 -3.14106 0.00013 0.00010 3.14128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000020 0.007030 0.001394 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.622863e-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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 14 15 15 16 17 18 19 20 20 22 22 24 24 25 25 25 26 26 26 27 27 27 13 23 16 24 21 24 17 27 23 22 25 26 8 9 13 11 12 10 15 14 18 19 20 16 23 17 22 28 29 19 30 21 18 31 32 21 33 34 35 36 37 38 39 40 41 42 43 44 45 46 1.4141 1.435 1.4036 1.4914 1.4135 1.4848 1.3923 1.4782 1.2451 1.48 1.4763 1.4779 1.4441 1.4408 1.4265 1.4405 1.4486 1.4392 1.4428 1.5208 1.4007 1.4418 1.4343 1.4023 1.4713 1.4136 1.5544 1.1059 1.1041 1.3856 1.094 1.4203 1.4256 1.0949 1.0956 1.385 1.0931 1.1214 1.1061 1.1027 1.1028 1.1035 1.1214 1.1045 1.1044 1.1049 1.12 1.1006 1.1017 1.1019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 13 16 21 17 22 22 25 8 8 9 7 7 11 7 7 10 9 9 14 8 8 19 8 8 16 1 1 7 10 10 10 22 22 28 9 9 19 2 2 12 4 4 13 10 10 17 11 11 15 11 11 21 3 3 16 6 6 6 14 14 34 1 1 5 2 2 2 3 3 36 6 6 6 38 38 39 6 6 6 41 41 42 4 4 4 44 44 45 1 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 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 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 23 24 24 27 25 26 26 9 13 13 11 12 12 10 15 15 14 18 18 19 20 20 16 23 23 7 17 17 22 28 29 28 29 29 19 30 30 12 21 21 13 18 18 17 31 31 15 32 32 21 33 33 16 20 20 14 34 35 34 35 35 5 12 12 3 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 123.409 105.9976 105.7879 122.667 113.3743 112.125 111.7502 120.6929 118.9918 120.3153 119.5881 119.6965 120.7153 118.9477 118.0062 123.0458 121.9987 118.7941 119.191 118.8061 120.0976 121.0963 117.1775 121.5488 121.2737 120.7526 118.5241 120.7233 112.1456 110.4807 110.046 110.012 107.2799 106.6814 121.6662 118.9277 119.4055 128.2204 110.3938 121.3858 128.5015 113.5198 117.9786 123.2397 120.4165 116.3438 121.2399 118.4019 120.3582 117.8927 120.7915 121.3158 110.3159 126.953 122.7311 112.6933 111.876 107.866 109.5322 107.9551 106.6466 116.8155 115.6006 127.5837 107.5048 108.6646 108.6588 109.3088 109.3042 113.2376 110.5644 113.0352 109.4639 108.1477 107.4794 107.9654 109.6809 109.6153 113.5179 107.9555 108.0105 107.8964 103.7812 111.2575 111.22 110.6583 110.6373 109.2121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 23 23 13 13 24 24 16 16 16 24 24 21 21 21 27 27 17 17 17 25 25 25 26 26 26 22 22 22 26 26 26 22 22 22 25 25 25 9 9 13 13 8 8 13 13 8 8 9 9 7 7 12 12 7 7 11 11 7 7 15 15 7 7 10 10 9 9 9 18 18 18 9 9 14 14 8 8 20 20 8 8 19 19 8 8 23 23 8 8 16 16 1 1 7 7 10 10 10 28 28 28 29 29 29 9 9 30 30 2 2 12 12 4 4 13 13 11 11 33 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 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 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 13 13 23 23 16 16 24 24 24 21 21 24 24 24 17 17 27 27 27 22 22 22 22 22 22 25 25 25 25 25 25 26 26 26 26 26 26 8 8 8 8 9 9 9 9 13 13 13 13 11 11 11 11 12 12 12 12 10 10 10 10 15 15 15 15 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 16 16 16 16 23 23 23 23 17 17 17 17 22 22 22 22 22 22 22 22 22 19 19 19 19 21 21 21 21 18 18 18 18 21 21 21 7 17 5 12 12 21 3 36 37 16 20 2 36 37 13 18 44 45 46 14 34 35 14 34 35 38 39 40 38 39 40 41 42 43 41 42 43 11 12 11 12 10 15 10 15 1 17 1 17 19 20 19 20 16 23 16 23 14 18 14 18 19 30 19 30 22 28 29 22 28 29 17 31 17 31 15 32 15 32 21 33 21 33 2 21 2 21 1 5 1 5 4 18 4 18 6 34 35 6 34 35 6 34 35 11 32 11 32 3 20 3 20 10 31 10 31 3 16 3 -0.287 179.7705 -180.0297 0.1108 -179.9281 0.0774 -0.0873 -118.2838 118.1007 -0.0187 179.9596 0.0649 117.8444 -117.7052 -1.3455 178.5499 -179.0337 61.9414 -60.0521 -70.3967 53.5493 170.5344 161.9052 -74.1488 42.8364 60.0928 -61.3073 178.3114 -172.0146 66.5854 -53.7959 -56.2082 -174.5705 64.7074 175.234 56.8717 -63.8504 -0.1563 179.892 179.8562 -0.0955 179.9772 0.1692 -0.0354 -179.8434 0.2715 -179.7872 -179.716 0.2252 -0.0521 -179.9787 179.8991 -0.0275 179.9787 -0.0746 0.0276 179.9743 178.2577 -0.266 -1.9445 179.5318 0.0301 179.7295 -179.7694 -0.0701 -80.1332 42.9881 160.5342 98.3849 -138.4938 -20.9478 0.3985 -179.5803 -178.1674 1.8538 0.2524 -179.7489 -179.8217 0.177 0.0068 -179.9659 -179.9181 0.1092 -180.0022 -0.0081 0.051 -179.9549 0.069 -179.7728 -179.9866 0.1716 -0.2732 179.8354 179.7842 -0.1072 -174.6892 60.08 -55.6722 61.9258 -63.305 -179.0572 -53.7471 -178.9779 65.27 -0.2436 179.7578 -179.9415 0.0598 -0.0383 179.9824 179.9667 -0.0126 179.8814 -0.139 -0.2113 179.7683 -179.9626 0.0131 0.0099 -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 = -0.0001|-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|-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 = -0.0001|-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 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 0 346.22839999999974 AuxInfo=1/0/N:25,26,27,19,15,14,22,18,20,24,10,11,9,17,21,8,7,12,16,13,23,6,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:46OOOOO1NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s9;s8;s8;s1s7;s10;s9;s2s12;s4s13;s10s17;s11s15;s11;s3s16s20;s6s14;s1s5s12;s2s3;s6;s6;s4;s14;s14;s15;s18;s19;s20;s22;s22;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.444789 0.000000 6.051802 2.370125 0.000000 2.891690 7.330561 8.772029 0.000000 2.172982 2.992785 5.156538 4.874592 0.000000 7.866062 10.691723 10.639375 6.767964 9.851418 0.000000 2.453273 4.947661 5.582441 3.749332 4.070296 5.968364 0.000000 2.862560 3.719513 4.139787 4.957572 3.678748 7.022390 1.443731 0.000000 3.735974 6.189983 6.454895 4.192678 5.482649 4.652660 1.416018 2.484160 0.000000 4.207772 7.401050 7.850152 3.615252 6.235237 3.804088 2.454194 3.783853 1.430282 0.000000 4.273190 4.146709 3.716212 6.198790 4.904056 6.977725 2.467898 1.410901 2.862671 4.292699 0.000000 2.466664 2.478807 3.613765 5.167411 2.423652 8.336011 2.479364 1.441501 3.783322 4.932854 2.493180 0.000000 1.389629 5.205164 6.363459 2.488810 3.465439 6.505488 1.416719 2.470797 2.452127 2.818970 3.756153 2.828660 0.000000 5.709909 8.735114 8.933602 4.801043 7.730188 2.467320 3.840179 5.036622 2.552526 1.502962 5.243141 6.301254 4.321625 0.000000 4.904391 6.421981 6.144669 5.635147 6.358672 4.625159 2.451118 2.829896 1.442487 2.522194 2.442022 4.271065 3.755114 2.985442 0.000000 3.748228 1.373303 2.314199 6.526597 3.002431 9.363915 3.708680 2.391192 4.875141 6.141620 2.793275 1.375043 4.202447 7.427372 5.049606 0.000000 2.384499 6.579034 7.750609 1.366790 4.554910 5.938879 2.446078 3.757778 2.835123 2.443089 4.913695 4.227568 1.399367 3.809599 4.276836 5.601707 0.000000 3.685622 7.551718 8.392673 2.318939 5.847927 4.603131 2.812146 4.255808 2.437408 1.383962 5.111374 5.094670 2.431225 2.488766 3.774213 6.425985 1.420148 0.000000 5.111620 5.588100 4.952759 6.457330 6.132707 5.852244 2.822923 2.457347 2.447490 3.763523 1.441878 3.796760 4.239642 4.346723 1.361301 4.234457 5.096518 4.884845 0.000000 5.174093 3.599027 2.467272 7.431215 5.239637 8.261877 3.790481 2.474843 4.297647 5.727771 1.435127 2.907118 4.945585 6.641414 3.743557 2.468163 6.205728 6.517258 2.494590 0.000000 4.925826 2.304006 1.388122 7.525445 4.442429 9.317044 4.211543 2.767962 5.068920 6.462052 2.380724 2.461575 5.073321 7.559240 4.822704 1.445336 6.442160 7.023687 3.708551 1.362837 0.000000 6.411158 9.291511 9.392335 5.505073 8.377640 1.499578 4.559431 5.654434 3.323365 2.502641 5.755909 6.917910 5.068183 1.542333 3.535164 7.987432 4.582568 3.340495 4.796155 7.090754 8.048476 0.000000 1.410695 3.044185 4.810451 4.302251 1.203878 8.722744 2.877851 2.527843 4.293282 5.118908 3.830198 1.468346 2.444769 6.599867 5.157205 2.501579 3.697250 4.874938 4.983751 4.375289 3.830045 7.258525 0.000000 5.836700 1.471012 1.462682 8.698581 4.461543 11.456644 5.976956 4.605578 7.071825 8.387232 4.605577 3.635822 6.457978 9.617100 7.030619 2.283092 7.853463 8.709066 5.979996 3.617934 2.282610 10.120840 4.460202 0.000000 8.541389 10.853342 10.477952 7.826499 10.401821 1.493305 6.377597 7.215250 4.988207 4.481115 6.879839 8.615313 7.175870 3.146400 4.519467 9.491458 6.836974 5.551428 5.576153 8.033609 9.220181 2.468347 9.224708 11.450561 0.000000 8.710615 11.598782 11.589542 7.460754 10.679555 1.493478 6.983605 8.031723 5.773020 4.912845 8.026346 9.280186 7.411601 3.757459 5.804177 10.307404 6.775307 5.509590 6.962080 9.274368 10.290993 2.461105 9.597505 12.375425 2.449705 0.000000 2.581175 6.865789 8.622707 1.454678 4.081065 8.156000 4.334868 5.247938 5.139214 4.853825 6.615685 5.047756 2.920475 6.154265 6.551256 6.311506 2.418099 3.670196 7.155935 7.673517 7.505478 6.836177 3.858447 8.308305 9.175845 8.818103 0.000000 6.220852 8.822338 8.774950 5.634596 8.125411 2.718345 4.119876 5.120125 2.742961 2.165935 5.074876 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4.372861 3.222135 5.387613 7.505923 8.368065 1.106093 7.240304 10.364791 3.397563 2.552303 6.510256 3.089247 2.496716 3.876284 3.211976 6.009365 7.971936 1.786518 0.000000 6.428947 2.119629 2.122133 9.354973 4.832334 12.340838 6.713127 5.364588 7.829694 9.138618 5.358212 4.352454 7.145592 10.404000 7.783017 3.037373 8.539400 9.408440 6.706438 4.333932 3.040738 10.988642 5.030404 1.102744 12.453427 13.184883 9.015798 10.348921 11.228449 8.777040 10.464837 7.008341 4.792515 10.343236 11.171975 0.000000 6.426648 2.119579 2.122100 9.355550 4.829090 12.103589 6.710816 5.362360 7.826694 9.135784 5.356321 4.350550 7.143981 10.393767 7.780340 3.036032 8.538640 9.407387 6.704974 4.332607 3.039716 10.734919 5.028197 1.102777 12.316333 12.764763 9.023430 10.459425 11.276455 8.774934 10.464975 7.008248 4.791398 10.002158 10.811499 1.841674 0.000000 8.393168 10.821449 10.475911 7.637816 10.363792 2.131112 6.199017 7.082221 4.759996 4.193528 6.779350 8.500505 6.990777 2.787359 4.339013 9.425528 6.628504 5.301066 5.476335 7.979799 9.184807 2.742497 9.129567 11.452908 1.103496 3.402445 9.057166 2.178668 3.063236 3.340705 5.368447 5.584022 8.065036 3.060941 3.770685 12.078953 12.101700 0.000000 8.751380 10.780544 10.234860 8.304599 10.580318 2.175420 6.470292 7.168823 5.082658 4.796486 6.687389 8.590416 7.399618 3.598278 4.415323 9.390059 7.213683 5.992053 5.343004 7.761335 9.014892 2.797445 9.348394 11.292592 1.121355 2.808665 9.669912 3.245997 4.176807 3.407513 6.195603 5.278752 7.727729 2.577322 3.742497 12.025278 11.811252 1.801658 0.000000 9.740112 12.225747 11.836964 8.782018 11.742118 2.117997 7.608562 8.504479 6.185842 5.530458 8.183146 9.913732 8.338583 4.070677 5.777749 10.833622 7.876935 6.512773 6.865398 9.345835 10.568452 3.416204 10.517411 12.838385 1.104459 2.646076 10.228754 3.788360 4.183545 4.775943 6.421253 6.889797 9.373493 3.747436 4.208610 13.536701 13.401128 1.780359 1.800353 0.000000 8.516733 11.593354 11.739440 7.149557 10.569041 2.122168 6.976045 8.068047 5.882401 4.970820 8.208472 9.238383 7.261364 4.006287 6.108797 10.329367 6.564072 5.391443 7.283341 9.476737 10.420368 2.677762 9.478284 12.447618 3.398399 1.104447 8.493145 4.662709 4.012765 5.573001 5.105918 7.694686 9.803457 3.229793 2.299591 13.300145 12.822816 4.230162 3.823322 3.644465 0.000000 9.816421 12.653220 12.530606 8.543758 11.867122 2.121705 8.001998 9.016567 6.730974 5.892939 8.928095 10.308927 8.482896 4.614051 6.651119 11.323610 7.851182 6.555576 7.793435 10.145393 11.236324 3.405061 10.712942 13.390049 2.672837 1.104933 9.950884 4.900916 4.603104 5.866192 6.289451 7.997905 10.311103 3.862404 3.572604 14.205427 13.816476 3.650062 3.147088 2.393596 1.786921 0.000000 8.900736 11.357836 11.147342 8.083766 10.786124 2.181701 7.027821 7.878160 5.849604 5.307554 7.710356 9.139028 7.634922 4.313341 5.655104 10.053795 7.240881 6.101568 6.639983 8.838593 9.907244 2.809457 9.643379 12.020628 2.793581 1.120011 9.402403 4.658351 4.693235 4.981938 6.101899 6.820328 8.982572 2.772517 2.942466 12.894853 12.364090 3.828794 2.695241 3.077290 1.799767 1.798857 0.000000 3.870955 8.097164 9.928175 2.042486 5.330647 8.784976 5.525008 6.497804 6.215757 5.723104 7.882458 6.330063 4.117422 6.876928 7.650611 7.603002 3.351302 4.388707 8.356628 8.947761 8.790089 7.607392 5.131597 9.571773 9.866698 9.441630 1.100645 7.690433 6.694909 8.316710 4.332341 9.449210 9.979870 8.029516 7.007754 10.036379 10.045811 9.630681 10.312406 10.719798 8.828162 10.315327 9.904067 0.000000 2.539335 6.584371 8.434516 2.140056 3.871897 8.534903 4.480953 5.234304 5.424154 5.285445 6.644741 4.907021 3.099207 6.629245 6.786831 6.125360 2.864991 4.169862 7.291325 7.597730 7.342131 7.198343 3.676641 8.049933 9.572291 9.133368 1.101704 7.427366 6.737397 7.588667 4.502691 8.378967 8.650706 7.376591 6.611732 8.615192 8.430537 9.409918 9.828509 10.520652 8.577807 10.116092 9.399734 1.811285 0.000000 2.551213 6.587324 8.426201 2.139714 3.895237 8.827104 4.463411 5.219422 5.400570 5.261270 6.624696 4.902214 3.089810 6.613032 6.759862 6.121049 2.852351 4.148303 7.265242 7.580109 7.331165 7.531041 3.685946 8.049380 9.708436 9.666468 1.101864 7.241270 6.627983 7.558486 4.480201 8.350368 8.630532 7.790384 7.143968 8.422299 8.625660 9.345674 10.042948 10.652835 9.230750 10.596186 10.039741 1.811188 1.796324 0.000000 0.2980809 0.1119657 0.0842375 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= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 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= 20100 NPrTT= 103909 LenC2= 16353 LenP2D= 50539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.47D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 291 292 292 292 292 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1240.48319249895 -1240.38861185611 0.094580642843 -1240.72355016872 -0.334938312611 -1240.80780322192 -0.084253053195 -1240.87793333037 -0.070130108453 -1240.88815124667 -0.010217916297 -1240.89038475462 -0.002233507956 -1240.89064905800 -0.000264303373 -1240.89067630713 -0.000027249132 -1240.89067964244 -0.000003335317 -1240.89048888566 0.000190756783 -1240.89050841298 -0.000019527318 -1240.89050628060 0.000002132379 -1240.89050876888 -0.000002488277 -1240.89050879271 -0.000000023838 -1240.89050879346 -0.000000000745 -1240.89050879365 -0.000000000191 -1240.89050879372 -0.000000000067 -1240.89050879370 0.000000000022 -1240.89050879 19 1.236244010253e+03 -7.724702647231e+03 2.833165727006e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306930 IEndB= 306930 NGot= 402653184 MDV= 402458067 LenX= 402458067 LenY= 402362762 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -9.51318268e-02 1.65272987e+00 1.31566528e-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 8 8 8 8 8 7 6 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 1 1 1 1 -0.004928844 0.010212318 -0.002266535 0.010792069 -0.014502379 0.003736742 0.006984354 0.013074657 -0.001003107 -0.003669267 -0.005744381 0.000381077 0.065894223 -0.033027149 0.014338110 0.004859174 0.009485651 0.017973297 0.010637168 -0.000418693 0.001998394 -0.007410757 -0.016403584 0.001509375 -0.006731015 0.007676392 -0.002058337 -0.003364141 0.007230827 -0.007706413 -0.002415065 0.018169797 -0.003135471 -0.014310427 -0.006236183 -0.001105935 -0.010487481 0.001942068 -0.001961593 -0.003647071 -0.001235860 -0.007187994 -0.019374154 -0.010417774 -0.000812461 0.000876020 0.024300435 -0.003587553 -0.016322070 0.009820546 -0.002585872 0.004834774 -0.002313618 0.001091978 0.017077612 0.008504306 0.000976507 -0.012731134 0.002401809 -0.002170868 0.000536447 -0.022183253 0.003465694 -0.012930255 -0.004386818 -0.008005784 -0.030047333 0.023724281 -0.007871640 0.006847695 -0.000239907 0.000980149 -0.007240058 -0.012044495 -0.010306174 -0.005829353 -0.007319313 -0.012893483 -0.005073193 -0.015337043 0.001731295 -0.000050648 -0.000139504 0.002976877 0.002404753 0.001857944 0.006229138 0.000058759 0.002188202 -0.000068899 -0.000596599 -0.000904224 -0.000600525 -0.000303367 0.003899925 -0.000677939 0.000477052 0.002950302 -0.000377224 0.001051990 0.004379012 0.001524342 -0.001416411 0.002786022 -0.003752834 0.006652264 -0.000009194 0.002578450 0.007109112 -0.000499546 -0.000581633 0.001403739 0.000880093 -0.001427762 0.004944613 0.004763300 0.009097825 -0.001627774 0.000859710 -0.000009645 0.000839593 -0.001518287 0.001120162 -0.001641423 0.001843931 -0.000364407 0.005502298 0.006095667 0.007132189 0.004579204 -0.006451585 0.001568844 0.003722838 -0.003722104 0.002161768 0.004062091 -0.003992303 -0.000052125 0.065894223 0.010100093 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1240.90973393767 -1240.90975328141 -0.000019343744 -1240.90975321591 0.000000065508 -1240.90975338011 -0.000000164201 -1240.90975342312 -0.000000043011 -1240.90975343470 -0.000000011578 -1240.90975343567 -0.000000000975 -1240.90975343573 -0.000000000060 -1240.90975343575 -0.000000000022 -1240.90975344 9 1.235096397849e+03 -7.666960104480e+03 2.805014540989e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306930 IEndB= 306930 NGot= 402653184 MDV= 402458067 LenX= 402458067 LenY= 402362762 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 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 -18.830626 -18.827955 -18.820171 -18.796486 -18.758570 -13.991710 -10.037691 -10.031453 -9.996292 -9.989919 -9.978228 -9.977593 -9.949108 -9.944662 -9.940964 -9.937645 -9.935121 -9.932758 -9.925133 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-0.00219 -0.00011 0.03907 -0.03785 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13234 0.85930 0.94573 0.90642 0.98230 1.21619 1.23564 0.14831 0.39154 0.45813 1.13244 0.85918 0.95978 0.90999 0.97059 1.12220 1.30502 0.18367 0.31900 0.44979 1.13241 0.85925 0.95392 0.90978 0.97263 1.11850 1.31698 0.19929 0.33563 0.45960 1.13231 0.85940 0.94305 0.89841 1.15866 0.97948 1.29543 0.34798 0.18641 0.46752 1.13254 0.85911 0.97978 0.85721 1.13459 1.21617 1.02004 0.28233 0.34405 0.35733 1.15939 0.83095 0.83247 0.72717 0.98248 1.05225 0.97539 0.16325 0.21295 0.13850 1.17424 0.81369 0.74288 0.47797 0.92376 0.90319 0.81268 -0.11861 -0.09005 0.22512 1.17429 0.81368 0.74285 0.52114 0.90338 0.91740 0.79328 -0.10909 -0.09380 0.20434 1.17429 0.81374 0.74554 0.50469 0.90714 0.91280 0.80251 -0.29515 -0.09780 0.19859 1.17437 0.81381 0.75009 0.42514 0.90076 0.91495 0.76857 -0.28099 -0.10044 0.19498 1.17432 0.81381 0.75084 0.45608 0.91763 0.90642 0.79092 -0.09926 -0.44448 0.18797 1.17420 0.81384 0.73919 0.47175 0.90766 0.89012 0.85515 -0.15770 0.00004 0.23990 1.17430 0.81378 0.75486 0.38609 0.78854 0.90687 0.87456 -0.00599 0.10941 0.21912 1.17424 0.81409 0.71902 0.71287 0.87953 0.91965 0.88392 0.13144 0.24636 0.13458 1.17435 0.81392 0.74822 0.57792 0.94354 0.91262 0.76404 0.19131 0.08805 0.24651 1.17435 0.81374 0.76609 0.39494 0.81344 0.91499 0.83610 -0.04150 0.13865 0.18811 1.17438 0.81386 0.76603 0.32408 0.95008 0.77203 0.82755 0.01852 -0.02548 0.19330 1.17433 0.81394 0.74613 0.60987 0.91533 0.92867 0.78896 0.26559 0.15301 0.25238 1.17433 0.81396 0.74587 0.57564 0.90952 0.93594 0.78080 0.14132 0.20334 0.25296 1.17429 0.81400 0.74377 0.58159 0.89824 0.94743 0.79680 0.20666 0.20370 0.24531 1.17436 0.81386 0.76988 0.32829 0.80853 0.90479 0.85551 -0.03753 0.02190 0.19887 1.17438 0.81415 0.73270 0.63405 0.81237 0.91248 0.89048 0.07762 0.20829 0.11579 1.17456 0.81379 0.79452 0.24747 0.78991 0.90216 0.76872 0.10859 0.18050 0.16236 1.17462 0.81396 0.77920 0.62269 0.83918 0.63258 1.02116 0.06173 0.05355 0.20812 1.17429 0.81434 0.73361 0.69081 0.94319 0.83392 0.89845 0.22961 0.12924 0.17473 1.17431 0.81433 0.73446 0.68313 0.90433 0.93990 0.82710 0.19204 0.22471 0.12285 1.17438 0.81426 0.75242 0.68346 0.82590 0.82782 0.97148 0.10950 0.12760 0.20479 0.51541 0.26608 0.51242 0.23601 0.51741 0.23444 0.51122 0.21926 0.51621 0.24169 0.51021 0.22025 0.51193 0.28412 0.51592 0.25297 0.51338 0.23956 0.51340 0.23968 0.51562 0.25471 0.50793 0.30657 0.51306 0.26228 0.51367 0.25749 0.51317 0.26391 0.50900 0.30245 0.51390 0.26062 0.51150 0.24658 0.51159 0.24819 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O O N C 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 H H H H -0.275901 -0.211673 -0.257986 -0.268648 -0.183162 -0.074802 0.135135 0.132529 0.333633 0.438761 0.545752 0.065847 -0.021557 -0.615695 -0.460472 0.001100 0.185646 -0.648193 -0.533677 -0.611784 0.161549 -0.372294 0.057434 -0.206793 -0.622197 -0.617160 -0.491596 0.218508 0.251576 0.248157 0.269522 0.242094 0.269544 0.203956 0.231110 0.247052 0.246918 0.229679 0.185501 0.224658 0.228840 0.222915 0.188548 0.225479 0.241923 0.240223 0.00000 -3.34471745e-01 1.56662313e+00 8.83146132e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8501 3.9820 0.0224 4.0718 -143.0840 -151.1541 -157.0626 5.1824 -3.0366 0.5601 7.3496 -0.7206 -6.6290 5.1824 -3.0366 0.5601 202.8928 -27.8164 -47.1219 -19.0136 102.9099 7.3977 35.0947 -5.0968 -25.4716 16.4756 -10315.0152 -3841.5628 -495.2150 353.1957 -133.1933 279.1081 28.2744 -48.2916 81.1999 -2751.9517 -1912.9806 -799.2930 107.1785 -45.0154 102.1736 0 -1240.9097534 5.041E-9 4.509E-5 5.4642395,-0.5357319,-4.9285076,3.8529751,-2.2576475,0.4163993 C01 [X(C21H19N1O5)] -0.3344717 1.5666231 0.0088315 @ 0.000038783 -0.000031367 -0.000030110 0.000025000 -0.000057573 -0.000002287 0.000030074 0.000041030 -0.000013316 -0.000026238 -0.000009806 0.000118556 0.000083830 -0.000113691 -0.000069354 -0.000025238 -0.000048767 -0.000012794 0.000073020 -0.000019189 0.000013855 -0.000016519 -0.000088420 0.000006402 -0.000018753 0.000031567 -0.000018854 0.000010072 0.000034424 0.000014619 0.000000641 0.000057080 -0.000006073 -0.000038629 -0.000029874 -0.000067917 0.000017898 0.000027059 0.000004321 -0.000035359 -0.000011542 -0.000047137 -0.000039546 -0.000065995 0.000016635 -0.000007692 0.000127869 -0.000023180 -0.000051877 0.000024776 -0.000087173 0.000068148 -0.000029238 0.000016796 0.000054406 0.000017133 0.000002827 -0.000011883 -0.000019818 0.000001271 -0.000021020 -0.000102093 0.000023072 0.000111549 -0.000021444 -0.000004779 -0.000147099 0.000210305 0.000178588 -0.000067734 0.000000243 -0.000009616 -0.000027060 0.000064107 -0.000067001 -0.000054945 -0.000026249 0.000045772 -0.000006103 0.000001801 -0.000042880 -0.000022431 0.000001090 0.000031482 0.000023071 -0.000005829 0.000006343 0.000007341 0.000007880 0.000004993 -0.000008694 -0.000002923 -0.000013918 -0.000012547 -0.000008358 0.000002835 -0.000009628 -0.000001458 -0.000004591 0.000001383 0.000007425 -0.000003609 -0.000012224 -0.000004508 0.000000693 0.000028696 0.000001270 0.000010164 0.000027919 0.000000363 0.000003439 -0.000001071 0.000003138 0.000024177 0.000006062 -0.000000382 0.000017406 0.000013219 -0.000011436 0.000009143 0.000011690 0.000019867 -0.000013230 0.000019035 0.000011246 -0.000003943 0.000007452 0.000016633 0.000000721 -0.000001088 0.000002101 -0.000009477 -0.000002381 -0.000001228 -0.000010978 0.000006472 0.000002780 0.000008107 346.22839999999974 AuxInfo=1/0/N:25,26,27,19,15,14,22,18,20,24,10,11,9,17,21,8,7,12,16,13,23,6,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:46OOOOO1NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s9;s8;s8;s1s7;s10;s9;s2s12;s4s13;s10s17;s11s15;s11;s3s16s20;s6s14;s1s5s12;s2s3;s6;s6;s4;s14;s14;s15;s18;s19;s20;s22;s22;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000182266 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C21H19NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 346.22839999999974 0 1 AuxInfo=1/0/N:25,26,27,19,15,14,22,18,20,24,10,11,9,17,21,8,7,12,16,13,23,6,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:46OOOOO1NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s9;s8;s8;s1s7;s10;s9;s2s12;s4s13;s10s17;s11s15;s11;s3s16s20;s6s14;s1s5s12;s2s3;s6;s6;s4;s14;s14;s15;s18;s19;s20;s22;s22;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12257.inp" -scrdir="/scratch/" chk=000182266-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000182266 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 16 16 14 12 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 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 2 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000259 0.000067 0.118303 0.024998 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.480049e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2385.9393637274 308 724 308 96 96 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.22839999999974 AuxInfo=1/0/N:25,26,27,19,15,14,22,18,20,24,10,11,9,17,21,8,7,12,16,13,23,6,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:46OOOOO1NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s9;s8;s8;s1s7;s10;s9;s2s12;s4s13;s10s17;s11s15;s11;s3s16s20;s6s14;s1s5s12;s2s3;s6;s6;s4;s14;s14;s15;s18;s19;s20;s22;s22;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.462551 0.000000 6.079466 2.400176 0.000000 2.959554 7.417925 8.872043 0.000000 2.285055 2.901139 5.105319 5.056827 0.000000 7.965928 10.814884 10.751142 6.875594 10.033996 0.000000 2.469331 5.016687 5.648465 3.797147 4.173981 6.040090 0.000000 2.849929 3.783840 4.205216 4.998828 3.723607 7.091506 1.444057 0.000000 3.784611 6.279454 6.533759 4.258471 5.613541 4.710636 1.440831 2.507062 0.000000 4.271545 7.496516 7.937177 3.681046 6.394361 3.868003 2.480863 3.810345 1.439213 0.000000 4.290427 4.211664 3.766931 6.270877 4.945368 7.049052 2.492915 1.440518 2.890815 4.329709 0.000000 2.459402 2.524335 3.652515 5.226983 2.439159 8.416602 2.501251 1.448570 3.824914 4.981739 2.510995 0.000000 1.414071 5.268317 6.429703 2.527272 3.599112 6.586141 1.426548 2.473309 2.487169 2.857625 3.788969 2.853134 0.000000 5.790561 8.859196 9.053043 4.865823 7.906921 2.526163 3.893832 5.095663 2.589179 1.520807 5.313070 6.376368 4.377148 0.000000 4.941052 6.505689 6.217841 5.701269 6.458468 4.687555 2.471847 2.855610 1.442814 2.533324 2.463943 4.304162 3.785919 3.033228 0.000000 3.763317 1.403604 2.325750 6.611961 2.966273 9.463831 3.758291 2.433232 4.940289 6.215336 2.824883 1.402350 4.254416 7.528747 5.103920 0.000000 2.430434 6.654127 7.832079 1.392252 4.713608 6.028226 2.468576 3.775828 2.876171 2.486645 4.961139 4.266202 1.413615 3.859778 4.317765 5.667850 0.000000 3.723180 7.616687 8.457789 2.356898 5.993638 4.693587 2.811444 4.255333 2.444407 1.400665 5.134863 5.116809 2.433447 2.520427 3.788416 6.475563 1.425635 0.000000 5.138293 5.652926 5.002100 6.533806 6.194041 5.929705 2.848293 2.481043 2.469942 3.797869 1.441838 3.815817 4.274810 4.418772 1.385603 4.266287 5.147829 4.913781 0.000000 5.165469 3.635982 2.503962 7.488922 5.217148 8.336496 3.806092 2.490892 4.325107 5.763999 1.434301 2.899677 4.964189 6.715434 3.773478 2.462252 6.241309 6.534756 2.504456 0.000000 4.919582 2.318773 1.413462 7.593247 4.384241 9.414120 4.248622 2.804700 5.124346 6.524160 2.415388 2.461383 5.106693 7.657067 4.879317 1.420292 6.492049 7.060013 3.746576 1.385003 0.000000 6.518341 9.395400 9.465809 5.647733 8.563701 1.480016 4.611511 5.693420 3.345673 2.551676 5.779554 6.980910 5.152316 1.554355 3.528265 8.063622 4.691445 3.444518 4.806929 7.113438 8.105480 0.000000 1.435024 3.038484 4.823240 4.394020 1.245058 8.846371 2.933791 2.548214 4.374477 5.212905 3.865046 1.471308 2.508688 6.714115 5.222389 2.504705 3.774031 4.941528 5.029133 4.370903 3.813756 7.380465 0.000000 5.871532 1.491360 1.484789 8.804664 4.389104 11.586716 6.058234 4.684087 7.170226 8.492936 4.676621 3.690845 6.536124 9.753361 7.122853 2.312586 7.945066 8.787994 6.049976 3.667679 2.311814 10.223260 4.473254 0.000000 8.686536 11.123413 10.771668 7.888832 10.658292 1.476301 6.519921 7.401807 5.098177 4.515743 7.098680 8.810826 7.291237 3.113380 4.688969 9.732502 6.907858 5.581352 5.803479 8.285453 9.488791 2.470549 9.430393 11.750434 0.000000 8.783605 11.596489 11.532444 7.639963 10.804121 1.477948 6.987630 7.994144 5.762698 4.973697 7.953443 9.261211 7.469525 3.822771 5.743571 10.280928 6.895411 5.651893 6.885096 9.182791 10.231879 2.454066 9.657096 12.353987 2.445577 0.000000 2.774507 7.065099 8.842797 1.478233 4.373800 8.305915 4.495835 5.411418 5.302947 4.990867 6.807890 5.233472 3.073391 6.277927 6.717492 6.519364 2.518979 3.757933 7.341438 7.851996 7.692325 7.032077 4.066993 8.528399 9.312058 9.021123 0.000000 6.302202 8.980621 8.941218 5.674539 8.305125 2.806722 4.193460 5.214497 2.800722 2.170884 5.190875 6.573720 4.905417 1.105878 2.798218 7.614495 4.586160 3.343415 4.121465 6.527137 7.579962 2.194420 7.085100 9.757918 2.828770 4.236700 7.041254 0.000000 6.229189 9.642239 9.987284 4.786229 8.439264 2.700390 4.632762 5.934870 3.469668 2.164046 6.283722 7.130044 4.847780 1.104126 4.074840 8.352013 4.040415 2.621243 5.455907 7.700322 8.581864 2.157469 7.297303 10.614159 3.428562 3.964246 6.251613 1.772865 0.000000 5.916258 7.573497 7.140091 6.305347 7.530948 3.934987 3.462050 3.949570 2.192134 2.768005 3.450989 5.398128 4.671990 2.669586 1.093972 6.170005 4.968243 4.156109 2.145964 4.648806 5.848882 3.025822 6.290315 8.127422 3.710015 5.051162 7.454478 2.179389 3.718735 0.000000 4.576164 8.652435 9.550211 2.484741 6.860818 4.590309 3.905743 5.349323 3.446348 2.171100 6.212095 6.172206 3.405925 2.724107 4.695891 7.544394 2.148657 1.094942 5.905467 7.619928 8.153992 3.573196 5.883879 9.854985 5.612166 5.484305 3.961979 3.638881 2.380792 4.889489 0.000000 6.205316 6.227372 5.156270 7.610171 7.118097 6.253408 3.943827 3.466248 3.463514 4.688064 2.186758 4.692725 5.370312 5.060320 2.157459 4.900094 6.220533 5.896120 1.095577 2.716644 4.090855 5.313808 5.998040 6.384257 5.893593 7.164556 8.436699 4.599385 6.113759 2.476451 6.841977 0.000000 6.233913 4.482309 2.809690 8.450179 6.290452 8.578813 4.693339 3.486214 4.971851 6.395706 2.203931 3.992712 5.941567 7.164046 4.134983 3.454774 7.159000 7.310378 2.754467 1.093108 2.164924 7.474556 5.463869 4.201313 8.358966 9.402003 8.889070 6.850379 8.189005 4.824567 8.374259 2.509947 0.000000 6.420488 8.820411 8.699734 6.054197 8.290724 2.164440 4.335699 5.195963 3.098519 2.806936 5.089436 6.518082 5.110964 2.199797 2.950274 7.475444 4.949352 3.894799 4.065833 6.337574 7.384549 1.121405 7.093564 9.537243 2.722441 2.864197 7.339621 2.556489 3.090605 2.458350 4.282888 4.479690 6.620496 0.000000 6.278288 9.439797 9.732025 5.155043 8.358666 2.101986 4.702188 5.866588 3.663076 2.741124 6.162044 7.021877 4.985276 2.167823 4.151934 8.174177 4.372861 3.222135 5.387613 7.505923 8.368064 1.106092 7.240304 10.364790 3.397563 2.552303 6.510256 3.089247 2.496716 3.876284 3.211976 6.009365 7.971935 1.786517 0.000000 6.428946 2.119629 2.122133 9.354973 4.832333 12.340838 6.713127 5.364588 7.829693 9.138618 5.358212 4.352454 7.145591 10.404001 7.783018 3.037372 8.539399 9.408439 6.706438 4.333932 3.040738 10.988642 5.030403 1.102744 12.453427 13.184883 9.015799 10.348921 11.228448 8.777040 10.464837 7.008341 4.792516 10.343236 11.171975 0.000000 6.426648 2.119579 2.122099 9.355550 4.829090 12.103589 6.710816 5.362360 7.826693 9.135784 5.356321 4.350550 7.143980 10.393766 7.780340 3.036032 8.538639 9.407387 6.704974 4.332607 3.039717 10.734919 5.028196 1.102777 12.316333 12.764763 9.023430 10.459425 11.276455 8.774934 10.464974 7.008247 4.791398 10.002157 10.811499 1.841674 0.000000 8.393168 10.821449 10.475912 7.637816 10.363792 2.131112 6.199017 7.082221 4.759996 4.193527 6.779349 8.500504 6.990776 2.787359 4.339012 9.425528 6.628504 5.301065 5.476335 7.979799 9.184807 2.742496 9.129567 11.452908 1.103496 3.402446 9.057166 2.178668 3.063235 3.340705 5.368447 5.584021 8.065036 3.060941 3.770684 12.078953 12.101700 0.000000 8.751380 10.780544 10.234860 8.304599 10.580318 2.175420 6.470293 7.168823 5.082658 4.796486 6.687388 8.590416 7.399618 3.598278 4.415323 9.390059 7.213683 5.992053 5.343004 7.761336 9.014891 2.797445 9.348394 11.292592 1.121355 2.808666 9.669912 3.245997 4.176807 3.407513 6.195602 5.278752 7.727729 2.577323 3.742497 12.025277 11.811252 1.801657 0.000000 9.740112 12.225747 11.836964 8.782018 11.742118 2.117997 7.608563 8.504479 6.185843 5.530458 8.183146 9.913731 8.338583 4.070677 5.777748 10.833621 7.876935 6.512773 6.865398 9.345835 10.568451 3.416205 10.517411 12.838385 1.104459 2.646076 10.228754 3.788360 4.183546 4.775943 6.421253 6.889796 9.373493 3.747436 4.208609 13.536701 13.401128 1.780359 1.800353 0.000000 8.516733 11.593354 11.739440 7.149557 10.569041 2.122168 6.976045 8.068047 5.882401 4.970820 8.208472 9.238383 7.261364 4.006286 6.108797 10.329367 6.564072 5.391442 7.283341 9.476738 10.420368 2.677762 9.478284 12.447618 3.398399 1.104446 8.493144 4.662709 4.012764 5.573001 5.105918 7.694687 9.803457 3.229793 2.299591 13.300145 12.822816 4.230162 3.823322 3.644466 0.000000 9.816421 12.653221 12.530606 8.543758 11.867123 2.121706 8.001999 9.016567 6.730975 5.892939 8.928095 10.308927 8.482896 4.614051 6.651119 11.323611 7.851183 6.555576 7.793436 10.145394 11.236324 3.405062 10.712943 13.390049 2.672837 1.104934 9.950885 4.900917 4.603104 5.866192 6.289452 7.997905 10.311103 3.862405 3.572604 14.205427 13.816476 3.650062 3.147089 2.393596 1.786922 0.000000 8.900736 11.357836 11.147342 8.083766 10.786125 2.181701 7.027822 7.878161 5.849604 5.307554 7.710356 9.139028 7.634923 4.313341 5.655103 10.053796 7.240881 6.101568 6.639984 8.838594 9.907244 2.809457 9.643379 12.020628 2.793582 1.120011 9.402403 4.658351 4.693235 4.981938 6.101899 6.820329 8.982572 2.772517 2.942466 12.894853 12.364090 3.828794 2.695241 3.077290 1.799767 1.798857 0.000000 3.870955 8.097164 9.928176 2.042486 5.330648 8.784976 5.525008 6.497804 6.215758 5.723104 7.882459 6.330063 4.117423 6.876928 7.650612 7.603002 3.351303 4.388707 8.356629 8.947762 8.790089 7.607392 5.131598 9.571773 9.866698 9.441630 1.100644 7.690433 6.694908 8.316710 4.332341 9.449210 9.979871 8.029516 7.007754 10.036379 10.045811 9.630681 10.312406 10.719798 8.828162 10.315328 9.904068 0.000000 2.539335 6.584370 8.434517 2.140056 3.871898 8.534903 4.480953 5.234304 5.424154 5.285445 6.644741 4.907021 3.099207 6.629246 6.786832 6.125361 2.864992 4.169862 7.291325 7.597730 7.342131 7.198343 3.676641 8.049933 9.572291 9.133368 1.101704 7.427367 6.737396 7.588667 4.502691 8.378967 8.650707 7.376591 6.611732 8.615192 8.430536 9.409918 9.828509 10.520652 8.577807 10.116093 9.399734 1.811285 0.000000 2.551214 6.587324 8.426202 2.139714 3.895238 8.827103 4.463411 5.219422 5.400570 5.261270 6.624697 4.902214 3.089810 6.613032 6.759863 6.121049 2.852351 4.148303 7.265242 7.580109 7.331165 7.531040 3.685947 8.049381 9.708436 9.666467 1.101864 7.241270 6.627982 7.558486 4.480201 8.350367 8.630532 7.790384 7.143968 8.422299 8.625660 9.345674 10.042947 10.652835 9.230750 10.596186 10.039741 1.811188 1.796324 0.000000 C21H19NO5 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 0 346.22839999999974 AuxInfo=1/0/N:25,26,27,19,15,14,22,18,20,24,10,11,9,17,21,8,7,12,16,13,23,6,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:46OOOOO1NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s9;s8;s8;s1s7;s10;s9;s2s12;s4s13;s10s17;s11s15;s11;s3s16s20;s6s14;s1s5s12;s2s3;s6;s6;s4;s14;s14;s15;s18;s19;s20;s22;s22;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2980809 0.1119657 0.0842375 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= 20100 NPrTT= 103909 LenC2= 16353 LenP2D= 50539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.47D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 46 MxSgA2= 46. 1 Closed 1 0 1 -1240.51875807360 -1240.61254538669 -0.093787313084 -1240.67087686300 -0.058331476310 -1240.14942041125 0.521456451746 -1240.86785812792 -0.718437716667 -1240.89690792239 -0.029049794469 -1240.90826057360 -0.011352651215 -1240.90961046597 -0.001349892368 -1240.90965853283 -0.000048066860 -1240.90967129313 -0.000012760300 -1240.90967408495 -0.000002791817 -1240.90980048382 -0.000126398866 -1240.90981533965 -0.000014855830 -1240.90981332335 0.000002016293 -1240.90981549255 -0.000002169193 -1240.90981556809 -0.000000075541 -1240.90981557073 -0.000000002642 -1240.90981557089 -0.000000000162 -1240.90981557095 -0.000000000063 -1240.90981557100 -0.000000000051 -1240.90981557 20 1.235096118426e+03 -7.666959286657e+03 2.805013988933e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307438 IEndB= 307438 NGot= 939524096 MDV= 939328471 LenX= 939328471 LenY= 939233166 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523324 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 1.46D+03 2.08D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 5.25D+02 3.52D+00. 138 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 2.55D+00 1.55D-01. 138 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 2.43D-03 3.49D-03. 101 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 5.43D-07 8.99D-05. 22 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 5.55D-11 6.83D-07. 2 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 1.26D-14 8.08D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 677 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 287.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 421.240 27.651 309.660 -20.526 8.087 132.873 852.368 89.629 695.360 -75.274 26.509 218.689 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8083.100S 2017-10-17T11:52:54.000+02:00 -18.83064 -18.82796 -18.82017 -18.79648 -18.75858 -13.99171 -10.03770 -10.03146 -9.99630 -9.98992 -9.97823 -9.97759 -9.94911 -9.94467 -9.94097 -9.93765 -9.93513 -9.93276 -9.92514 -9.92363 -9.92245 -9.91629 -9.91561 -9.91280 -9.91156 -9.90994 -9.90209 -1.04944 -1.01605 -0.96990 -0.96611 -0.94496 -0.83773 -0.82540 -0.79587 -0.75384 -0.73811 -0.72511 -0.70009 -0.68588 -0.66473 -0.64322 -0.63829 -0.63798 -0.61468 -0.60139 -0.58791 -0.57431 -0.55199 -0.53617 -0.51944 -0.51364 -0.49779 -0.48311 -0.47743 -0.47530 -0.45670 -0.44713 -0.44078 -0.42692 -0.42357 -0.42236 -0.41466 -0.40820 -0.40440 -0.40094 -0.39755 -0.38177 -0.37954 -0.37484 -0.37029 -0.36594 -0.36249 -0.35307 -0.34709 -0.34597 -0.33643 -0.33491 -0.33237 -0.33128 -0.32807 -0.32684 -0.32156 -0.31444 -0.30256 -0.29781 -0.29686 -0.28058 -0.27773 -0.27233 -0.23538 -0.23066 -0.22273 -0.20093 -0.18056 -0.16259 -0.09751 -0.07235 -0.05280 -0.02350 0.00032 0.01121 0.02638 0.03736 0.03773 0.05855 0.06485 0.07239 0.08021 0.08361 0.08780 0.10089 0.10443 0.10913 0.11104 0.11806 0.12109 0.12936 0.13633 0.13968 0.14832 0.15050 0.15649 0.15988 0.16336 0.16745 0.16995 0.17638 0.18017 0.18213 0.18414 0.18528 0.18874 0.19495 0.19681 0.20138 0.21421 0.21648 0.21929 0.21974 0.22635 0.23035 0.23237 0.23442 0.23792 0.24253 0.25028 0.25616 0.25872 0.26567 0.27266 0.27430 0.27647 0.28085 0.28815 0.29690 0.29821 0.30590 0.30976 0.31156 0.31812 0.32435 0.32863 0.33251 0.33615 0.33946 0.34166 0.34674 0.35584 0.35691 0.36128 0.36489 0.37066 0.37489 0.37780 0.38359 0.38926 0.39217 0.39388 0.40463 0.40726 0.41079 0.41692 0.42284 0.43178 0.43971 0.44722 0.45175 0.45628 0.46456 0.47166 0.48601 0.48959 0.50592 0.51467 0.52558 0.53447 0.54571 0.55150 0.56683 0.57827 0.58120 0.59435 0.59826 0.60748 0.60984 0.61958 0.63068 0.65155 0.65591 0.67220 0.68382 0.70367 0.71237 0.72308 0.74469 0.75584 0.76826 0.78116 0.78579 0.79140 0.80179 0.80670 0.81391 0.82114 0.83430 0.84107 0.85193 0.85688 0.87029 0.89666 0.90146 0.90696 0.92292 0.93592 0.94010 0.95042 0.96638 0.97920 0.98643 0.99897 1.01855 1.02046 1.03507 1.04784 1.05510 1.06201 1.06899 1.07058 1.07674 1.07875 1.08715 1.10359 1.10684 1.12077 1.12518 1.12690 1.14339 1.15756 1.17170 1.17848 1.19264 1.21778 1.22571 1.25642 1.25662 1.26518 1.27723 1.28346 1.32680 1.32928 1.35426 1.40420 1.44191 1.46099 1.50982 1.69389 1.74714 1.76108 1.77872 1.78793 22.23806 22.44011 22.45570 22.49402 22.51103 22.52308 22.53416 22.57333 22.58989 22.59215 22.59658 22.61384 22.63838 22.67423 22.69791 22.70949 22.72757 22.75404 22.77493 22.78413 22.82451 31.52534 41.50982 41.53009 41.54207 41.55328 41.56390 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O O N C 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 H H H H -0.275825 -0.211617 -0.257935 -0.268682 -0.183047 -0.074798 0.135159 0.132384 0.333570 0.438685 0.545813 0.066051 -0.021755 -0.615822 -0.460512 0.000973 0.185938 -0.648158 -0.533680 -0.611815 0.161530 -0.372214 0.057239 -0.206888 -0.622246 -0.617106 -0.491560 0.218563 0.251609 0.248173 0.269502 0.242107 0.269544 0.203950 0.231129 0.247071 0.246947 0.229681 0.185514 0.224672 0.228835 0.222901 0.188521 0.225466 0.241918 0.240219 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 O O O O O N C C C C C C C C C C C C C C C C C C C C C -0.275825 -0.211617 -0.257935 -0.268682 -0.183047 -0.074798 0.135159 0.132384 0.333570 0.438685 0.545813 0.066051 -0.021755 -0.145651 -0.212339 0.000973 0.185938 -0.378656 -0.291573 -0.342271 0.161530 0.062865 0.057239 0.287130 0.017621 0.023150 0.216043 0.00000 4.64433123e-01 -1.53122170e+00 7.83502811e-02 4.21240400e+02 2.76513994e+01 3.09660183e+02 -2.05263562e+01 8.08686791e+00 1.32872849e+02 -19.5226 -2.8723 -0.0007 -0.0004 0.0005 4.0461 8.1146 29.1971 31.0508 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.2513 29.1950 31.0285 36.1853 37.2952 55.2550 86.4201 109.2995 115.6332 136.0231 157.2078 173.4852 188.1569 199.5155 208.2743 216.1824 223.4980 241.8464 254.3505 270.1736 308.3373 314.8239 319.5120 333.1614 344.4091 375.5537 383.1993 410.5877 421.9154 429.9855 455.1191 462.9207 475.6363 501.5433 542.8107 546.9616 575.4057 602.8843 610.7180 656.4165 668.0501 674.1029 694.0793 694.7746 718.6426 750.6831 770.2195 782.2213 792.2454 795.4757 816.8829 829.0719 846.8189 851.8873 877.6566 895.5262 898.1401 940.1407 968.3039 974.3636 1000.8109 1012.6363 1025.6231 1031.2378 1037.9630 1055.1692 1063.6471 1088.3786 1089.4386 1104.9963 1106.0630 1119.8319 1127.6615 1146.9280 1157.8196 1169.4153 1175.8662 1197.5305 1211.8244 1235.8478 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