Gaussian 09 GINC-KIMIK2102 CBGUSER 000146613 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 348.22109999999975 0 1 AuxInfo=1/0/N:15,20,25,26,27,19,18,13,16,24,9,12,10,8,11,14,17,21,22,7,23,4,5,6,2,3,1/E:(3,4)(6,7)(18,19)(22,23)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3/rA:49OOOOOOCC3C3C3C3C3C3C3CC3C3C3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s1s8;s1s9;s8;s2s13;s9;s11;s3s14s16;s10;s10;s12;s4s19;s5s18;s6s21s22;s2s3;s4;s5;s6;s7;s13;s15;s15;s15;s16;s18;s19;s20;s20;s20;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19304.inp" -scrdir="/scratch/" chk=000146613.chk nprocshared=8 mem=21GB #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 000146613 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 16 16 16 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 9 9 10 10 11 12 13 13 14 15 15 15 16 16 18 18 19 19 20 20 20 21 22 24 24 25 25 25 26 26 26 27 27 27 11 12 14 24 17 24 21 25 22 26 23 27 8 9 10 28 11 13 12 15 18 19 16 20 14 29 17 30 31 32 17 33 22 34 21 35 36 37 38 23 23 39 40 41 42 43 44 45 46 47 48 49 1.3736 1.3893 1.361 1.4422 1.3609 1.4422 1.3626 1.4261 1.3624 1.4261 1.3635 1.4257 1.516 1.5234 1.5003 1.0997 1.4081 1.4054 1.3512 1.5081 1.3903 1.3904 1.3989 1.5009 1.3801 1.0851 1.3746 1.093 1.0943 1.0956 1.3786 1.0846 1.3949 1.0844 1.3949 1.0836 1.0932 1.0942 1.0957 1.3949 1.395 1.0961 1.096 1.0954 1.0955 1.0951 1.0954 1.0955 1.0951 1.0935 1.0957 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 11 14 17 21 22 23 8 8 8 9 9 10 7 7 11 7 7 12 7 7 18 1 1 8 1 1 9 8 8 14 2 2 13 9 9 9 30 30 31 11 11 17 3 3 14 10 10 22 10 10 21 12 12 12 36 36 37 4 4 19 5 5 18 6 6 21 2 2 2 3 3 39 4 4 4 41 41 42 5 5 5 44 44 45 6 6 6 47 47 48 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 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 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 12 24 24 25 26 27 9 10 28 10 28 28 11 13 13 12 15 15 18 19 19 8 16 16 9 20 20 14 29 29 13 17 17 30 31 32 31 32 32 17 33 33 14 16 16 22 34 34 21 35 35 36 37 38 37 38 38 19 23 23 18 23 23 21 22 22 3 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 119.3456 100.9968 100.9967 117.0246 117.0299 116.9903 112.4157 110.5889 105.8561 110.4323 106.6785 110.71 119.8508 120.6739 119.4739 120.7871 115.1371 124.0493 119.654 119.6917 120.6543 122.3183 116.404 121.2777 123.4828 111.7345 124.7628 118.1653 121.1956 120.6384 125.8772 112.3424 121.7802 113.0823 110.5327 110.2629 108.2024 106.2008 108.3631 117.5807 121.2881 121.1303 112.3549 125.9308 121.714 119.6703 117.1521 123.1776 119.6745 117.7788 122.5467 112.957 110.1388 110.192 108.9589 106.3532 108.0638 119.408 120.5894 120.0025 119.4295 120.5617 120.0088 120.0168 119.9935 119.9897 113.3091 108.676 108.676 108.6784 108.6777 108.7363 111.6735 111.6547 107.0597 112.4817 106.7882 106.782 111.641 111.6424 107.087 112.4461 106.8146 106.8177 110.051 112.197 107.9244 110.3905 107.9953 108.1415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 24 24 14 14 14 24 24 17 17 17 25 25 21 21 21 26 26 22 22 22 27 27 23 23 23 9 9 10 10 28 28 8 8 10 10 28 28 8 8 9 9 28 28 7 7 13 13 7 7 11 11 7 7 15 15 7 7 7 12 12 12 7 7 19 19 7 7 18 18 1 1 8 8 1 1 1 9 9 9 8 8 29 29 2 2 13 13 11 11 33 33 10 10 34 34 10 10 35 35 4 4 19 19 5 5 18 18 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 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 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 11 11 12 12 14 14 24 24 24 17 17 24 24 24 21 21 25 25 25 22 22 26 26 26 23 23 27 27 27 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 20 20 20 20 20 20 14 14 14 14 17 17 17 17 17 17 17 17 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 23 8 16 9 20 13 17 3 39 40 14 16 2 39 40 19 23 41 42 43 18 23 44 45 46 21 22 47 48 49 11 13 11 13 11 13 12 15 12 15 12 15 18 19 18 19 18 19 1 16 1 16 14 29 14 29 1 20 1 20 30 31 32 30 31 32 22 34 22 34 21 35 21 35 17 33 17 33 36 37 38 36 37 38 2 17 2 17 3 16 3 16 3 14 3 14 5 23 5 23 4 23 4 23 6 22 6 22 6 21 6 21 -9.638 170.2769 10.0743 -171.4825 -179.7884 0.052 -0.1222 120.7907 -121.0343 -0.105 -179.9223 0.1419 -120.7697 121.0529 -0.0422 -179.9999 63.4613 -63.4451 -179.9831 -0.048 179.9974 63.4303 -63.3929 -179.9835 -59.9332 119.9933 95.7569 -27.5763 -146.6166 11.4532 -168.9709 -112.4888 67.0871 127.5505 -52.8736 -11.2811 166.9231 112.7478 -69.048 -126.8831 51.321 -116.9547 63.0526 117.9712 -62.0215 0.0491 -179.9436 -1.6305 178.4587 178.7885 -1.1223 -178.7479 0.9578 0.8296 -179.4647 1.0383 -177.2014 -176.9996 4.7608 -162.3437 76.1757 -43.6175 15.7943 -105.6863 134.5205 -179.992 0.0031 0.0006 179.9958 179.9963 -0.0628 0.0036 179.9445 -179.2291 0.4187 0.6867 -179.6655 -153.8534 84.0634 -35.0645 24.5661 -97.5171 143.3549 179.6814 -0.145 -0.0261 -179.8524 0.0365 179.8626 179.8844 -0.2895 179.8198 0.0184 0.1714 -179.63 -179.9597 -0.0048 0.0455 -179.9997 -179.9616 -0.0036 0.1005 -179.9416 -0.1166 179.9569 179.926 -0.0005 0.0325 179.9591 -179.9218 0.0048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 263 294 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 109444 LenC2= 18201 LenP2D= 55979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 1.98D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00221 0.00456 0.00762 0.00803 0.01076 0.01296 0.01344 0.01349 0.01356 0.01427 0.01648 0.01666 0.01953 0.02036 0.02160 0.02166 0.02171 0.02179 0.02183 0.02189 0.02191 0.02193 0.02197 0.02208 0.02211 0.02224 0.02245 0.02248 0.02340 0.02351 0.02587 0.04951 0.06432 0.06493 0.06876 0.07094 0.07339 0.07404 0.07497 0.09654 0.10021 0.10088 0.10229 0.10710 0.10712 0.10819 0.11674 0.11933 0.14166 0.15835 0.15870 0.15907 0.15994 0.15997 0.16000 0.16000 0.16000 0.16000 0.16003 0.16011 0.16030 0.16036 0.16062 0.16070 0.16139 0.16198 0.16467 0.16613 0.20812 0.21327 0.23180 0.23481 0.23515 0.24030 0.24297 0.24852 0.24869 0.24933 0.24998 0.24999 0.25014 0.25073 0.25146 0.25524 0.27294 0.28315 0.28373 0.30072 0.31133 0.31915 0.32362 0.32575 0.33649 0.33780 0.34081 0.34121 0.34146 0.34182 0.34188 0.34189 0.34195 0.34198 0.34230 0.34243 0.34309 0.34337 0.34414 0.34453 0.34661 0.34731 0.35054 0.35388 0.35417 0.35558 0.35906 0.37068 0.38426 0.39481 0.40530 0.41598 0.42385 0.42529 0.42729 0.43415 0.44761 0.45165 0.45879 0.47076 0.47124 0.47744 0.47990 0.48465 0.49005 0.49726 0.51898 0.52625 0.54287 0.54801 0.55315 0.59106 RFO step: Lambda=-1.22493939D-07. 1 2 3 0.00169906 0.00000269 0.00000000 0.00000237 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 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 2.66686 2.70474 2.68580 2.80758 2.67622 2.81427 2.65610 2.76890 2.64828 2.76563 2.65021 2.79299 2.88933 2.89776 2.91891 2.10175 2.67176 2.69389 2.57618 2.86106 2.66661 2.66919 2.68738 2.84526 2.63128 2.06664 2.66908 2.08080 2.09156 2.09618 2.63018 2.06228 2.68142 2.06913 2.67104 2.06728 2.07822 2.08983 2.08933 2.69470 2.68982 2.08598 2.08628 2.09173 2.09240 2.07875 2.09407 2.09327 2.07858 2.08605 2.09206 2.08010 2.06821 1.84178 1.84135 2.04714 2.04596 2.02477 1.95278 1.94499 1.88919 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1.89279 1.86810 2.16433 2.00945 2.10938 2.16814 2.01448 2.10056 2.13995 2.07078 2.06962 1.88443 1.90355 1.90418 1.89996 1.89963 1.97024 1.94049 1.94493 1.83366 1.91171 1.91561 1.91609 1.94707 1.94527 1.83207 1.91105 1.91312 1.91371 1.93388 1.92634 1.83309 1.92563 1.92628 1.91673 -0.16415 2.97224 0.16653 -2.97033 3.14139 -0.00513 0.00740 2.06935 -2.05451 0.00386 -3.13220 -0.00693 -2.07118 2.05789 0.04457 -3.08925 1.04026 -1.09786 3.11135 -0.03338 3.10944 1.09176 -1.05045 -3.12082 -1.16110 2.06250 1.09369 -1.04463 -3.10948 0.23101 -2.93903 -1.95711 1.15604 2.29643 -0.87361 -0.23277 2.92296 1.95641 -1.17104 -2.30534 0.85039 -2.00052 1.13628 2.08912 -1.05726 0.05201 -3.09437 -0.04534 3.10189 3.12433 -0.01163 -3.10644 0.01102 0.00722 3.12468 0.04433 -3.10309 -3.11270 0.02307 3.07494 0.95647 -1.09937 -0.05227 -2.17074 2.05661 3.12941 -0.00825 -0.00739 3.13814 -3.13977 0.01056 -0.00295 -3.13581 -3.13077 0.00086 0.00556 3.13720 -3.05001 1.11677 -0.94278 0.09674 -2.01966 2.20397 3.13878 0.00262 0.02152 -3.11464 0.00082 3.13724 3.13784 -0.00893 3.14019 0.00470 0.00882 -3.12667 -3.12780 0.01250 0.00980 -3.13309 -3.12509 0.00830 0.00760 3.14099 0.07121 3.13085 -3.06288 -0.00323 -0.08696 3.13329 3.05582 -0.00712 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000017 0.009447 0.001699 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.991914e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 9 9 10 10 11 12 13 13 14 15 15 15 16 16 18 18 19 19 20 20 20 21 22 24 24 25 25 25 26 26 26 27 27 27 11 12 14 24 17 24 21 25 22 26 23 27 8 9 10 28 11 13 12 15 18 19 16 20 14 29 17 30 31 32 17 33 22 34 21 35 36 37 38 23 23 39 40 41 42 43 44 45 46 47 48 49 1.4112 1.4313 1.4213 1.4857 1.4162 1.4892 1.4055 1.4652 1.4014 1.4635 1.4024 1.478 1.529 1.5334 1.5446 1.1122 1.4138 1.4255 1.3633 1.514 1.4111 1.4125 1.4221 1.5056 1.3924 1.0936 1.4124 1.1011 1.1068 1.1092 1.3918 1.0913 1.4189 1.0949 1.4135 1.094 1.0997 1.1059 1.1056 1.426 1.4234 1.1039 1.104 1.1069 1.1072 1.1 1.1081 1.1077 1.0999 1.1039 1.1071 1.1007 -DE/DX = 0.0|-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 = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 11 14 17 21 22 23 8 8 8 9 9 10 7 7 11 7 7 12 7 7 18 1 1 8 1 1 9 8 8 14 2 2 13 9 9 9 30 30 31 11 11 17 3 3 14 10 10 22 10 10 21 12 12 12 36 36 37 4 4 19 5 5 18 6 6 21 2 2 2 3 3 39 4 4 4 41 41 42 5 5 5 44 44 45 6 6 6 47 47 48 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 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 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 12 24 24 25 26 27 9 10 28 10 28 28 11 13 13 12 15 15 18 19 19 8 16 16 9 20 20 14 29 29 13 17 17 30 31 32 31 32 32 17 33 33 14 16 16 22 34 34 21 35 35 36 37 38 37 38 38 19 23 23 18 23 23 21 22 22 3 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 118.4999 105.5263 105.5014 117.2928 117.225 116.0109 111.8859 111.4398 108.2426 111.3312 107.5526 106.0904 120.7628 120.2763 118.9412 121.9871 114.5099 123.4978 120.1691 119.8682 119.9621 122.102 114.8133 123.0839 122.6017 107.9494 129.4482 118.1536 120.5123 121.3193 127.8905 110.3734 121.7355 113.4628 110.4363 110.3763 107.973 107.5726 106.7472 116.1726 120.6943 123.1305 110.6326 127.4575 121.9092 120.2893 119.1394 120.5709 119.9483 119.0756 120.9742 112.0641 110.5636 109.9999 108.5711 108.4471 107.0379 124.0092 115.1312 120.8581 124.2264 115.4202 120.3534 122.5901 118.6636 118.5846 107.9649 109.0678 109.1039 108.8625 108.8435 112.881 111.1744 111.4312 105.0554 109.5485 109.7582 109.7842 111.5532 111.4496 104.9654 109.5101 109.6142 109.6479 110.7866 110.3652 105.0205 110.3511 110.3746 109.8219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 11 11 24 24 14 14 14 24 24 17 17 17 25 25 21 21 21 26 26 22 22 22 27 27 23 23 23 9 9 10 10 28 28 8 8 10 10 28 28 8 8 9 9 28 28 7 7 13 13 7 7 11 11 7 7 15 15 7 7 7 12 12 12 7 7 19 19 7 7 18 18 1 1 8 8 1 1 1 9 9 9 8 8 29 29 2 2 13 13 11 11 33 33 10 10 34 34 10 10 35 35 4 4 19 19 5 5 18 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 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 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 11 11 12 12 14 14 24 24 24 17 17 24 24 24 21 21 25 25 25 22 22 26 26 26 23 23 27 27 27 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 20 20 20 20 20 20 14 14 14 14 17 17 17 17 17 17 17 17 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 8 16 9 20 13 17 3 39 40 14 16 2 39 40 19 23 41 42 43 18 23 44 45 46 21 22 47 48 49 11 13 11 13 11 13 12 15 12 15 12 15 18 19 18 19 18 19 1 16 1 16 14 29 14 29 1 20 1 20 30 31 32 30 31 32 22 34 22 34 21 35 21 35 17 33 17 33 36 37 38 36 37 38 2 17 2 17 3 16 3 16 3 14 3 14 5 23 5 23 4 23 4 23 6 22 6 22 6 21 6 -9.454 170.2533 9.5875 -170.13 180.0091 -0.2683 0.3824 118.5255 -117.7578 0.195 -179.4807 -0.3556 -118.6302 117.9514 2.5805 -176.9898 59.5996 -62.9162 178.2593 -1.9167 178.1485 62.5547 -60.1962 -178.814 -66.689 118.002 62.68 -59.847 -178.1484 13.2828 -168.3489 -112.0908 66.2775 131.6169 -50.0148 -13.3882 167.411 112.0452 -67.1556 -132.132 48.6672 -114.5692 65.145 119.7495 -60.5363 3.0311 -177.2547 -2.597 177.7201 179.0132 -0.6697 -177.9799 0.6405 0.4179 179.0383 2.5462 -177.8018 -178.3259 1.3261 176.1212 54.7417 -63.061 -3.0659 -124.4454 117.7519 179.2949 -0.4855 -0.419 179.8005 -179.8855 0.6119 -0.1706 -179.6733 -179.3858 0.0454 0.3183 179.7495 -174.441 64.2875 -53.719 5.8672 -115.4043 126.5892 179.8423 0.1481 1.2337 -178.4606 0.0473 179.744 179.7899 -0.5134 179.9145 0.2721 0.4986 -179.1438 -179.2106 0.7211 0.5666 -179.5016 -179.0821 0.4648 0.4109 179.9578 4.1074 179.4199 -175.4777 -0.1651 -4.9882 179.5124 175.0743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.22109999999975 AuxInfo=1/0/N:15,20,25,26,27,19,18,13,16,24,9,12,10,8,11,14,17,21,22,7,23,4,5,6,2,3,1/E:(3,4)(6,7)(18,19)(22,23)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3/rA:49OOOOOOCC3C3C3C3C3C3C3CC3C3C3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s1s8;s1s9;s8;s2s13;s9;s11;s3s14s16;s10;s10;s12;s4s19;s5s18;s6s21s22;s2s3;s4;s5;s6;s7;s13;s15;s15;s15;s16;s18;s19;s20;s20;s20;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.471321 0.000000 4.793421 2.409532 0.000000 5.709451 7.328519 7.766759 0.000000 7.525559 7.474187 9.095653 4.789504 0.000000 7.530667 8.052212 9.207284 2.770360 2.769297 0.000000 2.901328 4.976909 5.635723 4.880866 4.880362 5.644513 0.000000 2.436731 3.681862 4.120378 5.251539 5.807724 6.338436 1.515957 0.000000 2.413921 6.197743 6.401781 5.240071 5.819825 6.339544 1.523358 2.525859 0.000000 3.877432 5.404191 6.295698 3.648436 3.648266 4.144187 1.500326 2.479669 2.483417 0.000000 1.373602 4.102138 3.669316 5.623090 7.038403 7.211567 2.530986 1.408108 2.816154 3.508320 0.000000 1.389272 6.338422 6.022968 5.602893 7.004761 7.183311 2.500693 2.814571 1.351190 3.476602 2.384804 0.000000 3.703497 2.441066 3.573909 5.750130 5.773821 6.495595 2.539125 1.405423 3.834532 3.119679 2.430105 4.215071 0.000000 4.122322 1.361026 2.272500 6.481895 6.960598 7.454490 3.789812 2.389785 4.905963 4.370320 2.749765 4.982392 1.380128 0.000000 3.816991 7.476943 7.865671 5.775225 5.696211 6.463499 2.558669 3.882547 1.508103 3.113171 4.317030 2.526256 5.056689 6.245964 0.000000 2.356399 3.572048 2.440137 6.393080 8.054512 8.100914 3.827131 2.446423 4.209188 4.688156 1.398878 3.631976 2.826129 2.404632 5.706390 0.000000 3.609040 2.272476 1.360855 6.766515 7.985984 8.181634 4.283976 2.768339 5.053399 5.005000 2.375539 4.754103 2.406739 1.374559 6.512824 1.378603 0.000000 5.205595 5.895243 7.202098 4.152323 2.380993 3.660907 2.499556 3.526090 3.537459 1.390257 4.743697 4.710118 3.778364 5.085730 3.724103 5.862126 5.969005 0.000000 3.869697 5.801654 6.368709 2.380935 4.151974 3.661011 2.500116 3.054364 3.046589 1.390356 3.669094 3.643138 3.759638 4.755384 3.785574 4.717385 5.152633 2.415980 0.000000 2.393153 7.738293 7.157445 6.416298 8.135301 8.152673 3.921351 4.303474 2.528081 4.768154 3.678939 1.500928 5.697649 6.379832 3.053171 4.723667 5.980700 5.948415 4.771838 0.000000 5.204547 6.613846 7.337786 1.362564 3.664154 2.389056 3.781827 4.343819 4.337894 2.408136 4.991042 4.965485 4.811291 5.742630 4.817984 5.918757 6.223949 2.789808 1.394899 5.964254 0.000000 6.261796 6.696105 8.071729 3.664569 1.362367 2.388850 3.781371 4.687476 4.695560 2.407967 5.826687 5.793768 4.825914 6.019026 4.769719 6.866003 6.914963 1.394861 2.789652 6.941484 2.415956 0.000000 6.261505 7.023776 8.132693 2.395133 2.394707 1.363469 4.281045 5.019119 5.020139 2.780719 5.929234 5.899577 5.265633 6.307653 5.236786 6.890372 7.026552 2.416170 2.416052 6.948428 1.394883 1.394968 0.000000 5.763995 1.442184 1.442201 8.050699 8.783450 9.103856 5.943340 4.497598 6.974048 6.461345 4.481594 6.850210 3.521199 2.163591 8.360144 3.519769 2.163474 7.125918 6.674474 8.125450 7.515555 7.919208 8.097376 0.000000 5.035656 7.282706 7.267773 1.426116 6.029606 4.194812 4.984285 5.121454 5.103814 4.086116 5.125531 5.113136 5.785246 6.334571 5.842089 5.767258 6.324541 4.958146 2.696050 5.770529 2.378285 4.792724 3.675208 7.782792 0.000000 7.831340 7.502042 9.293390 6.029883 1.426150 4.193817 4.984104 5.953288 5.970477 4.086402 7.286543 7.252183 5.821397 7.054730 5.724885 8.318036 8.181241 2.696427 4.958268 8.410099 4.792685 2.378215 3.675023 8.890864 7.166497 0.000000 8.045621 7.999564 9.112978 2.909652 3.813769 1.425715 6.417879 6.825800 7.220107 4.956191 7.609561 7.921576 6.811157 7.557023 7.563137 8.294386 8.244610 4.630149 4.285761 8.939384 2.978288 3.455535 2.378269 8.942559 4.230320 5.195515 0.000000 3.695907 5.088211 6.028282 5.767696 4.838047 6.120230 1.099745 2.102041 2.119360 2.151141 3.243822 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-73.8625 -75.2544 -1665.4105 -1551.9012 -968.3048 6.0200 16.4131 53.2460 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.22109999999975 AuxInfo=1/0/N:15,20,25,26,27,19,18,13,16,24,9,12,10,8,11,14,17,21,22,7,23,4,5,6,2,3,1/E:(3,4)(6,7)(18,19)(22,23)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3/rA:49OOOOOOCC3C3C3C3C3C3C3CC3C3C3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s1s8;s1s9;s8;s2s13;s9;s11;s3s14s16;s10;s10;s12;s4s19;s5s18;s6s21s22;s2s3;s4;s5;s6;s7;s13;s15;s15;s15;s16;s18;s19;s20;s20;s20;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.578636 0.000000 4.900713 2.406251 0.000000 5.948335 7.618633 8.075593 0.000000 7.727439 7.624740 9.247720 4.776452 0.000000 7.736640 8.312682 9.467694 2.781161 2.700063 0.000000 2.948780 5.086350 5.737936 5.049117 5.055455 5.794058 0.000000 2.472089 3.780041 4.210478 5.475348 5.967901 6.528894 1.528970 0.000000 2.451459 6.307202 6.510829 5.422430 6.028359 6.500250 1.533431 2.537139 0.000000 3.964110 5.534281 6.421442 3.760920 3.764413 4.249667 1.544618 2.539702 2.541737 0.000000 1.411244 4.173899 3.749512 5.866419 7.201302 7.410952 2.558915 1.413836 2.847664 3.576415 0.000000 1.431285 6.471763 6.161190 5.807882 7.211713 7.359325 2.534686 2.853360 1.363258 3.548805 2.442907 0.000000 3.756468 2.527769 3.645265 5.972474 5.898836 6.685376 2.562756 1.425544 3.862643 3.172925 2.445760 4.274505 0.000000 4.176670 1.421266 2.325985 6.725930 7.072469 7.659388 3.825264 2.417463 4.945411 4.432623 2.766738 5.053262 1.392412 0.000000 3.861639 7.590169 7.980578 5.885230 5.901614 6.564537 2.563181 3.896984 1.514010 3.137790 4.356156 2.535537 5.083982 6.287314 0.000000 2.387143 3.647516 2.518002 6.667782 8.230094 8.335795 3.886917 2.493263 4.261794 4.784445 1.422101 3.700027 2.880530 2.451590 5.767705 0.000000 3.648127 2.326506 1.416195 7.034333 8.131965 8.411661 4.336845 2.808520 5.102447 5.090128 2.388645 4.824654 2.450033 1.412417 6.569276 1.391829 0.000000 5.311670 5.999575 7.306661 4.226019 2.492851 3.732239 2.562779 3.587277 3.628074 1.411111 4.816506 4.809999 3.816542 5.128900 3.797401 5.959377 6.045680 0.000000 3.971863 5.976508 6.539855 2.489140 4.231421 3.764807 2.560071 3.152626 3.113222 1.412474 3.771804 3.722610 3.861022 4.867798 3.803471 4.847618 5.279117 2.444829 0.000000 2.375668 7.837821 7.240649 6.646070 8.409487 8.375490 3.984499 4.333879 2.594954 4.880076 3.699764 1.505647 5.745997 6.421274 3.157210 4.729924 6.000091 6.103975 4.878625 0.000000 5.325647 6.798641 7.517747 1.405550 3.697122 2.480832 3.861558 4.457343 4.430572 2.446686 5.108815 5.067146 4.926692 5.868498 4.863231 6.064155 6.365277 2.822845 1.413452 6.102492 0.000000 6.395198 6.814565 8.192060 3.697775 1.401410 2.430610 3.870946 4.778642 4.817040 2.454469 5.927074 5.922354 4.891689 6.085174 4.871440 6.987741 7.014158 1.418946 2.832222 7.131651 2.449838 0.000000 6.416195 7.195873 8.302433 2.389850 2.387991 1.402429 4.394609 5.149701 5.157346 2.850005 6.064803 6.043346 5.382798 6.427521 5.337644 7.048680 7.170381 2.465906 2.469587 7.143837 1.425975 1.423389 0.000000 5.954188 1.485705 1.489245 8.422153 8.986524 9.429854 6.131437 4.677607 7.166816 6.667526 4.643295 7.070274 3.681525 2.314688 8.556011 3.678352 2.313180 7.299694 6.927292 8.296773 7.772228 8.102020 8.334147 0.000000 5.366635 7.722952 7.730859 1.465241 6.102263 4.243539 5.245830 5.467571 5.351377 4.283104 5.494636 5.384884 6.146104 6.729577 5.990718 6.174564 6.737459 5.117444 2.871502 6.022235 2.451773 4.900079 3.730708 8.311083 0.000000 8.132699 7.719011 9.527469 6.099290 1.463510 4.161219 5.250256 6.202091 6.267719 4.283037 7.543907 7.554409 6.025130 7.243812 6.017120 8.589044 8.415267 2.872210 5.119641 8.779774 4.895086 2.445894 3.726046 9.162188 7.343348 0.000000 8.341488 8.318071 9.445703 3.005107 3.718869 1.477985 6.642856 7.097405 7.462904 5.130885 7.894804 8.189498 7.074142 7.836558 7.742116 8.615449 8.555399 4.744452 4.473512 9.245171 3.144769 3.514702 2.443202 9.325118 4.368638 5.140689 0.000000 3.799126 5.223675 6.175070 5.880331 4.945712 6.187729 1.112201 2.153928 2.148740 2.138947 3.325335 3.289352 2.774630 4.107493 2.706914 4.556661 4.824276 2.567204 3.433907 4.649881 4.585329 3.984583 4.823740 6.392877 6.236869 4.826012 7.115172 0.000000 4.657586 2.840033 4.497310 6.043423 5.155060 6.282946 2.777566 2.193459 4.255751 3.087964 3.442633 4.942721 1.093618 2.172073 5.242823 3.973975 3.445308 3.309007 3.991657 6.442426 4.874954 4.331617 5.034924 4.224680 6.467684 5.139152 6.707692 2.676059 0.000000 4.137813 8.475526 8.639734 6.400830 6.822782 7.276306 3.532675 4.726318 2.198224 4.102513 4.925531 2.708385 6.006633 7.127452 1.101111 6.293082 7.246677 4.822446 4.537504 2.753390 5.546119 5.795184 6.122172 9.343029 6.338220 6.985315 8.468673 3.756336 6.262589 0.000000 4.512532 7.855970 8.430472 5.207698 5.048402 5.631901 2.790362 4.260268 2.165052 2.777367 4.888756 3.277119 5.331509 6.608908 1.106807 6.307857 7.016232 3.207649 3.357839 3.947158 4.170994 4.065290 4.492860 8.909310 5.510624 5.280781 6.888203 2.965464 5.342010 1.785940 0.000000 4.473605 7.654130 8.227675 6.737928 6.012417 7.098525 2.854229 4.171133 2.166136 3.601140 4.789710 3.242058 5.191282 6.430351 1.109248 6.162580 6.837653 3.979576 4.551701 3.892606 5.596519 5.153823 5.871340 8.691354 6.963197 5.855028 8.313022 2.545944 5.220816 1.783367 1.778479 0.000000 2.594130 4.514317 2.857335 7.215751 9.189893 9.118509 4.749004 3.474895 4.851579 5.654699 2.190374 4.013420 3.971613 3.455922 6.336786 1.091310 2.188257 6.904698 5.567684 4.736844 6.765406 7.905871 7.860573 4.244923 6.521888 9.601444 9.366318 5.468736 5.065108 6.706059 6.940914 6.798441 0.000000 5.682791 6.022424 7.506868 5.320886 2.772524 4.615995 2.746823 3.788983 3.851139 2.166757 5.122485 5.127730 3.876970 5.231635 3.875793 6.259490 6.260569 1.094939 3.431268 6.431966 3.917704 2.189223 3.460769 7.398620 6.186122 2.553431 5.638135 2.283148 3.199518 4.949926 3.426853 3.743659 7.248497 0.000000 3.206855 5.982441 6.130438 2.771953 5.325350 4.662593 2.740302 3.028004 2.945455 2.166479 3.219402 3.141140 3.953936 4.770404 3.883386 4.234299 4.882995 3.429681 1.093955 4.188871 2.187727 3.926088 3.465120 6.736523 2.556093 6.187078 5.232482 3.794555 4.364698 4.445004 3.669634 4.756357 4.800497 4.323551 0.000000 3.350248 8.636067 8.224992 6.809902 8.327360 8.346172 4.307955 4.978946 2.787163 5.069495 4.580195 2.172650 6.394433 7.219878 2.776209 5.722534 6.936882 6.151899 5.125366 1.099745 6.243824 7.123407 7.174952 9.207916 6.297940 8.660815 9.344693 4.851342 6.960477 2.039306 3.517784 3.518093 5.806072 6.442930 4.583734 0.000000 2.675037 8.000008 7.228434 7.668927 9.267416 9.382273 4.579811 4.729976 3.276375 5.684754 3.953561 2.158627 6.075202 6.617275 3.854236 4.791186 6.078210 6.888427 5.807070 1.105889 7.090469 8.010991 8.112422 8.346167 7.016821 9.531379 10.234007 5.114917 6.832813 3.433648 4.784851 4.363806 4.664762 7.101502 5.111447 1.790838 0.000000 2.581524 8.135319 7.328000 6.400949 8.796757 8.424080 4.584380 4.784929 3.324733 5.270438 3.971927 2.151298 6.176306 6.729923 3.974127 4.832455 6.165769 6.572896 4.969193 1.105626 6.086865 7.465015 7.267260 8.476050 5.564788 9.324436 9.184927 5.404962 6.940812 3.560733 4.581731 4.838225 4.675802 7.049069 4.114830 1.789230 1.778177 0.000000 6.618732 2.120695 2.121153 8.422129 9.202876 9.439887 6.785200 5.364320 7.861675 7.117700 5.332138 7.764112 4.351883 3.047413 9.259441 4.348400 3.044416 7.712755 7.220638 8.990066 7.905948 8.352737 8.456278 1.103854 8.314254 9.488588 9.162386 7.122942 4.815216 10.056548 9.522023 9.467823 4.841780 7.908975 7.040657 9.907225 9.114621 9.070875 0.000000 6.603064 2.121273 2.121028 9.458351 9.741079 10.375409 6.792200 5.358372 7.797044 7.463326 5.322066 7.697785 4.347112 3.042345 9.150714 4.339309 3.039460 8.040758 7.847473 8.886181 8.745196 8.915098 9.256604 1.104012 9.360514 9.783189 10.313473 6.924210 4.820443 9.929337 9.578577 9.181159 4.828374 8.017037 7.671570 9.797776 8.821757 9.137873 1.839842 0.000000 4.903693 8.073133 7.967750 2.131623 6.351342 4.716727 4.976696 5.362376 4.778125 4.182508 5.294177 4.729797 6.264725 6.942766 5.301655 6.118405 6.874001 5.134977 2.847873 5.177721 2.760183 5.095447 4.074115 8.669853 1.106897 7.500418 5.125867 5.983622 6.645653 5.501610 4.870568 6.340550 6.400994 6.153745 2.360507 5.360910 6.210321 4.690981 8.796388 9.674493 0.000000 4.833649 6.869859 6.728640 2.135068 6.414765 4.802439 4.999534 4.915668 5.231685 4.219375 4.815537 5.132197 5.505575 5.911488 6.125394 5.309311 5.817695 5.191506 2.863222 5.877697 2.787824 5.154482 4.123689 7.344243 1.107249 7.578022 4.782142 6.035403 5.941830 6.538208 5.802094 7.057807 5.630329 6.215656 2.338407 6.338155 6.777779 5.407694 7.314841 8.404530 1.808704 0.000000 6.330737 8.593583 8.519484 2.048008 6.821546 4.648680 6.345724 6.535112 6.412589 5.351742 6.497824 6.382892 7.167141 7.669157 6.996820 7.076516 7.622724 6.100317 3.944815 6.895962 3.328573 5.726108 4.436548 9.102420 1.100030 8.141561 4.552666 7.331959 7.483693 7.272835 6.480226 7.990809 7.340199 7.184230 3.649655 7.145804 7.886519 6.330920 9.008903 10.174342 1.805137 1.805714 0.000000 7.881490 6.858357 8.800361 6.403253 2.135740 4.723094 4.994095 5.743048 6.192046 4.209251 7.133961 7.446044 5.355389 6.505870 6.142944 8.073695 7.759190 2.863542 5.179243 8.769805 5.138076 2.782084 4.113043 8.325901 7.570075 1.108135 5.521696 4.480001 4.377233 7.183456 5.565928 5.907951 9.125323 2.345078 6.199611 8.765717 9.440064 9.348467 8.670828 8.885484 7.777717 7.644913 8.423652 0.000000 7.898560 8.080912 9.766637 6.362629 2.134136 4.650084 4.996124 6.138396 5.818981 4.197899 7.450886 7.157156 6.156972 7.465172 5.344546 8.605970 8.569292 2.854595 5.157590 8.288100 5.106746 2.763571 4.081880 9.516955 7.514344 1.107713 5.819255 4.471526 5.344153 6.262041 4.615887 5.081032 9.587832 2.352859 6.177280 8.063468 9.015345 8.909934 9.947351 10.103586 7.508117 7.800711 8.360042 1.809666 0.000000 9.227043 8.580445 10.480991 6.819782 2.045269 4.559340 6.350125 7.280990 7.348962 5.351916 8.627201 8.640246 7.036623 8.208286 7.029488 9.644774 9.416844 3.945567 6.103067 9.842798 5.722777 3.322005 4.432627 10.031162 8.142532 1.099938 5.437530 5.909404 6.108862 7.962475 6.251474 6.839900 10.664328 3.646833 7.185922 9.685853 10.605553 10.378003 10.305037 10.634299 8.349303 8.430309 8.862858 1.804479 1.804508 0.000000 7.952882 8.209049 9.077143 2.361681 4.545016 2.135659 6.627387 6.953413 7.349606 5.175127 7.573242 7.907640 7.018472 7.671621 7.760499 8.211583 8.227158 5.088814 4.258029 8.894158 2.933998 4.043477 2.762920 9.081008 3.547722 5.977277 1.103891 7.252539 6.817183 8.418127 6.973693 8.444560 8.869442 6.079857 4.820719 9.062190 9.887539 8.712740 8.870980 10.117896 4.425853 3.941774 3.596858 6.293207 6.582921 6.390797 0.000000 8.408407 7.668231 8.982038 3.637525 3.569592 2.132810 6.589101 6.900842 7.600846 5.138939 7.783781 8.363233 6.660010 7.347251 7.987349 8.409367 8.175595 4.649921 4.667540 9.540880 3.519566 3.487570 2.737410 8.705846 4.946476 4.863062 1.107072 6.978016 6.202967 8.811691 7.202628 8.464003 9.224127 5.440377 5.467946 9.718317 10.470317 9.543649 8.501791 9.661181 5.754587 5.143198 5.234965 5.057453 5.689496 5.135010 1.814993 0.000000 9.381537 9.364173 10.525508 3.839014 4.248103 2.058962 7.651191 8.172261 8.420882 6.120235 8.976926 9.171183 8.150411 8.921193 8.586450 9.711184 9.652636 5.635216 5.480165 10.171803 4.111943 4.311687 3.324683 10.374254 5.162376 5.631543 1.100741 8.083014 7.742609 9.272968 7.669033 9.145746 10.450232 6.474997 6.235861 10.206069 11.185898 10.095007 10.176263 11.357469 5.892429 5.681394 5.179413 6.126904 6.322041 5.738177 1.810053 1.806568 0.000000 0.2275908 0.1230134 0.1069987 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= 299 300 300 301 302 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 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= 21321 NPrTT= 109444 LenC2= 18000 LenP2D= 54981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 2.72D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 298 298 300 300 301 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1262.66244242240 -1262.75970336429 -0.097260941891 -1262.94421426853 -0.184510904249 -1262.25727724679 0.686937021748 -1262.96725623443 -0.709978987644 -1263.04513649159 -0.077880257157 -1263.04640059958 -0.001264107990 -1263.04660932481 -0.000208725233 -1263.04662019956 -0.000010874750 -1263.04662407852 -0.000003878956 -1263.04648849843 0.000135580090 -1263.04648908847 -0.000000590046 -1263.04648894799 0.000000140488 -1263.04648915953 -0.000000211540 -1263.04648917270 -0.000000013170 -1263.04648917311 -0.000000000412 -1263.04648917311 0.000000000002 -1263.04648917323 -0.000000000121 -1263.04648917 18 1.259315862734e+03 -8.029540828851e+03 2.967946143809e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1238869852. IVT= 318832 IEndB= 318832 NGot= 2818572288 MDV= 1595330217 LenX= 1595330217 LenY= 1595231180 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= 49455 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.42830895e-01 -1.20073439e-02 -2.70500674e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 8 8 8 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 1 1 1 -0.013058016 -0.014503452 0.017199791 -0.003531307 0.023724562 -0.006968347 -0.018220230 0.009636900 0.009357884 0.029176754 0.011903687 0.018747767 0.031572957 0.015588586 0.008220183 0.030648443 -0.004116056 -0.012042810 -0.013890826 -0.006348353 -0.002867725 0.000990776 -0.009948184 0.000801141 -0.002381820 0.006224644 -0.009238554 0.000680880 0.000415815 -0.007184303 0.003254404 0.017380098 -0.008102808 0.017872173 -0.018909323 -0.003218022 0.004244203 -0.001947247 -0.003613762 0.038433791 -0.025121205 -0.018017340 -0.005144072 -0.001477812 0.004520981 -0.009518698 -0.006106565 0.009508774 0.009621803 -0.045816643 0.011799949 -0.012662625 -0.007182425 -0.001143684 -0.009407954 -0.003990445 -0.004913661 -0.003801769 0.001640739 0.004975876 -0.027856231 -0.013574017 -0.009326338 -0.013583594 -0.007226733 -0.013510092 0.005485237 0.004376349 0.007694335 -0.038910588 0.062712507 0.003705466 -0.002432539 -0.003263516 0.020768860 0.009822741 0.006307546 -0.015746339 0.005302781 0.014923961 0.015337464 0.007226921 0.002492660 -0.007432937 0.004680813 0.002214847 -0.003106124 -0.001379962 -0.005878616 0.001666096 0.008778202 0.000871907 0.000555181 0.002223900 0.003979196 -0.006406255 -0.002755177 -0.003750117 0.002935894 0.001618109 0.001144871 -0.005279956 -0.002623436 -0.002043735 0.003966952 0.004481356 -0.000594732 -0.003420936 -0.005657035 -0.005895744 -0.002554574 -0.004238199 0.000600647 0.005122645 0.002265538 0.004287788 0.005460823 -0.005381841 0.000237978 -0.004968373 -0.005328214 -0.006008466 -0.004147589 -0.008520589 -0.000014794 -0.003437184 0.005419473 0.002153375 0.003565151 -0.009273435 0.000125523 -0.002566494 -0.005794777 -0.006745080 -0.003057715 0.005991056 0.002747186 0.001500572 -0.003622364 -0.001240273 0.007829666 -0.007015845 0.003006168 0.000246149 0.006198836 0.003005994 -0.003215679 0.062712507 0.012307390 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1263.08726218545 -1263.08728956851 -0.000027383053 -1263.08728929040 0.000000278104 -1263.08728970139 -0.000000410984 -1263.08728971208 -0.000000010693 -1263.08728971631 -0.000000004232 -1263.08728971650 -0.000000000194 -1263.08728971651 -0.000000000008 -1263.08728971654 -0.000000000029 -1263.08728972 9 1.257160551703e+03 -7.916078225857e+03 2.912806022749e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1238869852. IVT= 318832 IEndB= 318832 NGot= 2818572288 MDV= 1595330217 LenX= 1595330217 LenY= 1595231180 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= 49455 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 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 -18.811807 -18.809585 -18.800237 -18.790841 -18.786379 -18.762452 -10.018358 -9.972162 -9.967261 -9.966768 -9.960686 -9.959963 -9.958864 -9.948745 -9.947704 -9.947087 -9.923824 -9.923601 -9.919204 -9.914606 -9.914399 -9.912617 -9.908799 -9.898320 -9.896910 -9.895413 -9.891032 -1.027727 -0.982237 -0.970161 -0.963723 -0.944815 -0.933113 -0.794471 -0.777773 -0.748479 -0.718165 -0.690589 -0.685843 -0.683014 -0.663990 -0.639096 -0.638104 -0.631568 -0.612236 -0.604835 -0.577376 -0.567770 -0.562378 -0.533314 -0.524625 -0.510913 -0.477646 -0.473841 -0.461389 -0.460673 -0.452515 -0.445329 -0.439272 -0.418534 -0.415949 -0.413352 -0.408845 -0.407347 -0.404334 -0.402622 -0.390727 -0.385502 -0.384123 -0.374630 -0.373338 -0.369140 -0.366968 -0.361816 -0.358346 -0.351030 -0.343182 -0.339592 -0.334739 -0.332997 -0.326255 -0.322680 -0.317293 -0.314475 -0.308396 -0.294445 -0.289492 -0.285538 -0.278671 -0.265923 -0.262735 -0.249973 -0.219943 -0.213276 -0.197393 -0.188281 -0.174973 -0.169376 -0.041993 -0.037465 -0.019955 -0.011660 0.007680 0.024383 0.027015 0.050023 0.054247 0.060638 0.071140 0.072944 0.085262 0.088308 0.089980 0.092838 0.102308 0.104992 0.106612 0.116357 0.120496 0.125991 0.134179 0.139120 0.142273 0.144085 0.151940 0.157922 0.160149 0.165402 0.167707 0.170771 0.173326 0.176327 0.177380 0.181192 0.185091 0.186972 0.193510 0.195851 0.199281 0.201854 0.206998 0.217627 0.222660 0.226694 0.231304 0.232414 0.235171 0.241108 0.242879 0.249401 0.251129 0.256804 0.261817 0.267677 0.269961 0.271124 0.272147 0.279960 0.285075 0.290322 0.299219 0.300348 0.306776 0.309883 0.311867 0.323585 0.327070 0.329589 0.331758 0.339300 0.343137 0.350854 0.355310 0.369811 0.376431 0.379331 0.381437 0.387474 0.394923 0.400415 0.405814 0.411144 0.415827 0.420515 0.427878 0.430489 0.433453 0.438410 0.447589 0.453375 0.459519 0.463117 0.470892 0.477056 0.481718 0.484462 0.500669 0.508062 0.519437 0.537757 0.540980 0.550216 0.556810 0.568293 0.579277 0.586794 0.597493 0.603354 0.615204 0.620409 0.625524 0.634181 0.642082 0.661594 0.690483 0.693681 0.710999 0.733342 0.753327 0.765224 0.775282 0.782688 0.794724 0.800412 0.816127 0.816543 0.819382 0.826431 0.829892 0.835349 0.840687 0.861597 0.869801 0.878381 0.888714 0.900405 0.915688 0.935679 0.941650 0.946141 0.951611 0.966532 0.976771 0.993527 1.003479 1.003837 1.028724 1.031431 1.049078 1.049938 1.053024 1.059203 1.066461 1.074369 1.077364 1.082470 1.085665 1.090607 1.102714 1.121419 1.127933 1.140574 1.141921 1.147501 1.161895 1.171233 1.173546 1.192958 1.200284 1.218515 1.227792 1.234081 1.279720 1.290035 1.309892 1.321256 1.352296 1.392563 1.419989 1.450893 1.507111 1.738748 1.761840 1.769668 1.778994 1.825232 1.840477 22.267112 22.359147 22.445117 22.458458 22.516038 22.520086 22.529812 22.540575 22.570915 22.598374 22.608452 22.616867 22.637835 22.665943 22.703550 22.716225 22.727181 22.741026 22.761598 22.785302 22.826242 41.524290 41.548754 41.553569 41.571896 41.576452 41.585445 29.116368 29.116424 29.115249 29.116425 29.116321 29.117320 15.959717 15.953874 15.953559 15.955046 15.955563 15.955613 15.956762 15.958241 15.954826 15.958217 15.958653 15.956179 15.954150 15.953585 15.953895 15.954195 15.955582 15.953098 15.955385 15.952401 15.955803 2.308116 2.527632 2.471482 2.544787 2.814821 2.601576 1.584218 1.556191 1.596504 1.683542 1.681977 1.728519 1.740304 1.570721 1.562928 1.603311 1.663658 1.826025 1.579178 1.681232 1.702299 1.709677 1.650571 1.625432 1.903814 1.556457 1.410959 1.224081 1.394339 1.413285 1.704021 1.534652 1.775131 1.460587 1.210298 1.439172 1.217748 1.438633 1.287690 1.354299 1.320879 1.221301 1.267265 1.489569 1.238546 1.073694 1.269863 1.303619 1.342567 1.345884 1.302384 1.475779 1.236684 1.669228 1.770497 2.522818 2.019011 1.511706 1.622839 2.021817 2.094977 2.119133 2.028225 1.570820 1.724158 1.471505 2.223731 1.709619 1.688408 1.920955 1.900474 1.534497 1.631914 1.702400 1.800771 1.843766 2.149454 2.045950 2.425374 1.842199 2.143652 1.891237 1.755082 1.415923 1.241184 1.132446 1.603268 1.372184 1.620356 1.507387 1.604025 1.394870 1.391555 1.598535 1.320733 1.306326 0.953288 1.376029 1.458603 1.564377 1.434284 1.421685 1.396632 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AuxInfo=1/0/N:15,20,25,26,27,19,18,13,16,24,9,12,10,8,11,14,17,21,22,7,23,4,5,6,2,3,1/E:(3,4)(6,7)(18,19)(22,23)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3/rA:49OOOOOOCC3C3C3C3C3C3C3CC3C3C3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s1s8;s1s9;s8;s2s13;s9;s11;s3s14s16;s10;s10;s12;s4s19;s5s18;s6s21s22;s2s3;s4;s5;s6;s7;s13;s15;s15;s15;s16;s18;s19;s20;s20;s20;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000146613 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C21H22O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 348.22109999999975 0 1 AuxInfo=1/0/N:15,20,25,26,27,19,18,13,16,24,9,12,10,8,11,14,17,21,22,7,23,4,5,6,2,3,1/E:(3,4)(6,7)(18,19)(22,23)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3/rA:49OOOOOOCC3C3C3C3C3C3C3CC3C3C3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s1s8;s1s9;s8;s2s13;s9;s11;s3s14s16;s10;s10;s12;s4s19;s5s18;s6s21s22;s2s3;s4;s5;s6;s7;s13;s15;s15;s15;s16;s18;s19;s20;s20;s20;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4896.inp" -scrdir="/scratch/" chk=000146613-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 000146613 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 16 16 16 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000046 0.074781 0.024587 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.265863e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2483.0243546660 314 736 314 98 98 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.22109999999975 AuxInfo=1/0/N:15,20,25,26,27,19,18,13,16,24,9,12,10,8,11,14,17,21,22,7,23,4,5,6,2,3,1/E:(3,4)(6,7)(18,19)(22,23)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3/rA:49OOOOOOCC3C3C3C3C3C3C3CC3C3C3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s1s8;s1s9;s8;s2s13;s9;s11;s3s14s16;s10;s10;s12;s4s19;s5s18;s6s21s22;s2s3;s4;s5;s6;s7;s13;s15;s15;s15;s16;s18;s19;s20;s20;s20;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.578636 0.000000 4.900714 2.406251 0.000000 5.948335 7.618633 8.075593 0.000000 7.727439 7.624739 9.247720 4.776452 0.000000 7.736641 8.312682 9.467694 2.781161 2.700063 0.000000 2.948780 5.086350 5.737936 5.049116 5.055455 5.794059 0.000000 2.472089 3.780040 4.210478 5.475348 5.967901 6.528894 1.528970 0.000000 2.451460 6.307202 6.510830 5.422429 6.028359 6.500250 1.533430 2.537140 0.000000 3.964110 5.534280 6.421441 3.760920 3.764413 4.249668 1.544619 2.539701 2.541737 0.000000 1.411245 4.173899 3.749512 5.866418 7.201301 7.410951 2.558914 1.413835 2.847664 3.576414 0.000000 1.431284 6.471763 6.161190 5.807881 7.211713 7.359325 2.534686 2.853360 1.363258 3.548806 2.442907 0.000000 3.756468 2.527769 3.645265 5.972473 5.898836 6.685376 2.562756 1.425544 3.862643 3.172924 2.445759 4.274504 0.000000 4.176671 1.421265 2.325985 6.725930 7.072468 7.659388 3.825265 2.417463 4.945412 4.432622 2.766738 5.053262 1.392412 0.000000 3.861640 7.590169 7.980578 5.885230 5.901614 6.564537 2.563181 3.896984 1.514010 3.137790 4.356156 2.535537 5.083983 6.287315 0.000000 2.387143 3.647516 2.518002 6.667782 8.230094 8.335795 3.886917 2.493263 4.261795 4.784445 1.422101 3.700027 2.880530 2.451591 5.767706 0.000000 3.648127 2.326506 1.416196 7.034333 8.131965 8.411661 4.336845 2.808519 5.102447 5.090128 2.388644 4.824653 2.450033 1.412417 6.569276 1.391829 0.000000 5.311670 5.999575 7.306661 4.226019 2.492851 3.732239 2.562780 3.587277 3.628074 1.411111 4.816506 4.809999 3.816542 5.128900 3.797401 5.959378 6.045680 0.000000 3.971864 5.976508 6.539855 2.489140 4.231420 3.764807 2.560071 3.152626 3.113222 1.412474 3.771803 3.722610 3.861021 4.867798 3.803472 4.847618 5.279117 2.444829 0.000000 2.375668 7.837821 7.240650 6.646070 8.409487 8.375490 3.984499 4.333879 2.594954 4.880077 3.699765 1.505647 5.745997 6.421275 3.157211 4.729924 6.000091 6.103975 4.878625 0.000000 5.325647 6.798641 7.517747 1.405550 3.697122 2.480832 3.861559 4.457343 4.430572 2.446687 5.108815 5.067146 4.926692 5.868498 4.863231 6.064155 6.365277 2.822846 1.413452 6.102492 0.000000 6.395199 6.814565 8.192060 3.697776 1.401410 2.430610 3.870947 4.778642 4.817040 2.454470 5.927074 5.922354 4.891689 6.085175 4.871440 6.987742 7.014158 1.418947 2.832222 7.131651 2.449838 0.000000 6.416195 7.195872 8.302433 2.389850 2.387991 1.402430 4.394609 5.149701 5.157346 2.850005 6.064802 6.043346 5.382798 6.427521 5.337644 7.048680 7.170381 2.465907 2.469586 7.143836 1.425975 1.423390 0.000000 5.954188 1.485705 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6.012417 7.098526 2.854229 4.171133 2.166137 3.601141 4.789710 3.242059 5.191282 6.430351 1.109248 6.162581 6.837653 3.979576 4.551701 3.892606 5.596519 5.153824 5.871340 8.691354 6.963197 5.855028 8.313023 2.545944 5.220816 1.783367 1.778480 0.000000 2.594130 4.514317 2.857336 7.215751 9.189893 9.118509 4.749004 3.474894 4.851579 5.654699 2.190375 4.013419 3.971613 3.455922 6.336786 1.091310 2.188256 6.904698 5.567683 4.736844 6.765406 7.905872 7.860573 4.244923 6.521888 9.601443 9.366319 5.468736 5.065108 6.706059 6.940914 6.798441 0.000000 5.682791 6.022424 7.506868 5.320886 2.772524 4.615995 2.746823 3.788984 3.851139 2.166756 5.122484 5.127730 3.876970 5.231635 3.875793 6.259490 6.260569 1.094938 3.431268 6.431966 3.917704 2.189223 3.460769 7.398620 6.186121 2.553431 5.638136 2.283148 3.199519 4.949925 3.426852 3.743659 7.248497 0.000000 3.206855 5.982440 6.130438 2.771953 5.325350 4.662593 2.740302 3.028004 2.945455 2.166479 3.219401 3.141140 3.953935 4.770404 3.883387 4.234299 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1.805137 1.805714 0.000000 7.881490 6.858357 8.800362 6.403254 2.135740 4.723094 4.994096 5.743049 6.192046 4.209251 7.133961 7.446045 5.355389 6.505870 6.142944 8.073696 7.759191 2.863543 5.179243 8.769805 5.138076 2.782084 4.113044 8.325901 7.570075 1.108135 5.521696 4.480001 4.377233 7.183456 5.565928 5.907951 9.125323 2.345078 6.199612 8.765717 9.440064 9.348467 8.670829 8.885484 7.777717 7.644914 8.423653 0.000000 7.898560 8.080912 9.766637 6.362630 2.134137 4.650084 4.996125 6.138396 5.818981 4.197899 7.450885 7.157156 6.156971 7.465172 5.344546 8.605970 8.569291 2.854595 5.157590 8.288100 5.106747 2.763571 4.081881 9.516955 7.514344 1.107713 5.819256 4.471526 5.344152 6.262041 4.615887 5.081032 9.587831 2.352859 6.177280 8.063468 9.015346 8.909934 9.947351 10.103586 7.508117 7.800712 8.360042 1.809665 0.000000 9.227043 8.580445 10.480991 6.819782 2.045270 4.559341 6.350126 7.280990 7.348962 5.351916 8.627201 8.640246 7.036623 8.208286 7.029488 9.644774 9.416844 3.945567 6.103067 9.842798 5.722777 3.322005 4.432628 10.031162 8.142531 1.099939 5.437530 5.909405 6.108862 7.962475 6.251474 6.839900 10.664328 3.646833 7.185923 9.685854 10.605553 10.378003 10.305037 10.634298 8.349303 8.430309 8.862858 1.804479 1.804508 0.000000 7.952882 8.209048 9.077143 2.361681 4.545016 2.135658 6.627387 6.953412 7.349605 5.175126 7.573241 7.907639 7.018471 7.671621 7.760499 8.211583 8.227158 5.088814 4.258028 8.894157 2.933998 4.043476 2.762919 9.081007 3.547721 5.977276 1.103891 7.252539 6.817183 8.418126 6.973693 8.444560 8.869442 6.079856 4.820718 9.062190 9.887538 8.712740 8.870979 10.117895 4.425852 3.941773 3.596858 6.293207 6.582921 6.390797 0.000000 8.408408 7.668230 8.982038 3.637526 3.569592 2.132810 6.589101 6.900842 7.600846 5.138939 7.783780 8.363233 6.660010 7.347251 7.987350 8.409367 8.175596 4.649921 4.667540 9.540881 3.519567 3.487570 2.737410 8.705846 4.946476 4.863062 1.107073 6.978017 6.202967 8.811691 7.202628 8.464004 9.224127 5.440377 5.467947 9.718317 10.470317 9.543650 8.501791 9.661180 5.754587 5.143198 5.234965 5.057453 5.689496 5.135010 1.814993 0.000000 9.381537 9.364173 10.525509 3.839015 4.248103 2.058962 7.651192 8.172261 8.420882 6.120235 8.976926 9.171183 8.150411 8.921193 8.586450 9.711185 9.652637 5.635216 5.480165 10.171803 4.111943 4.311687 3.324684 10.374254 5.162375 5.631543 1.100740 8.083015 7.742610 9.272968 7.669033 9.145747 10.450232 6.474998 6.235861 10.206069 11.185899 10.095008 10.176264 11.357469 5.892429 5.681394 5.179413 6.126905 6.322042 5.738178 1.810053 1.806569 0.000000 C21H22O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.22109999999975 AuxInfo=1/0/N:15,20,25,26,27,19,18,13,16,24,9,12,10,8,11,14,17,21,22,7,23,4,5,6,2,3,1/E:(3,4)(6,7)(18,19)(22,23)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3/rA:49OOOOOOCC3C3C3C3C3C3C3CC3C3C3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s1s8;s1s9;s8;s2s13;s9;s11;s3s14s16;s10;s10;s12;s4s19;s5s18;s6s21s22;s2s3;s4;s5;s6;s7;s13;s15;s15;s15;s16;s18;s19;s20;s20;s20;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2275908 0.1230134 0.1069987 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= 21321 NPrTT= 109444 LenC2= 18000 LenP2D= 54981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 2.72D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 299 299 299 299 300 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1262.73568763030 -1262.81713633757 -0.081448707273 -1262.99182683332 -0.174690495750 -1262.32131782566 0.670509007656 -1263.01005119499 -0.688733369323 -1263.08580399843 -0.075752803443 -1263.08688150273 -0.001077504306 -1263.08710441172 -0.000222908987 -1263.08711681349 -0.000012401765 -1263.08723172497 -0.000114911484 -1263.08723493815 -0.000003213175 -1263.08723403024 0.000000907909 -1263.08723937006 -0.000005339826 -1263.08723952201 -0.000000151945 -1263.08723953413 -0.000000012125 -1263.08723953435 -0.000000000221 -1263.08723953440 -0.000000000049 -1263.08723953444 -0.000000000039 -1263.08723953 18 1.257160789829e+03 -7.916078874601e+03 2.912806490572e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318724 IEndB= 318724 NGot= 939524096 MDV= 939320923 LenX= 939320923 LenY= 939221886 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523288 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= 720000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.12D-14 1.00D-09 XBig12= 5.07D+02 1.00D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.12D-14 1.00D-09 XBig12= 1.70D+02 2.37D+00. 147 vectors produced by pass 2 Test12= 2.12D-14 1.00D-09 XBig12= 1.08D+00 8.69D-02. 147 vectors produced by pass 3 Test12= 2.12D-14 1.00D-09 XBig12= 1.18D-03 2.53D-03. 103 vectors produced by pass 4 Test12= 2.12D-14 1.00D-09 XBig12= 1.66D-07 2.87D-05. 14 vectors produced by pass 5 Test12= 2.12D-14 1.00D-09 XBig12= 1.75D-11 2.68D-07. 3 vectors produced by pass 6 Test12= 2.12D-14 1.00D-09 XBig12= 6.27D-15 6.14D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 708 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.679 3.084 255.220 26.238 10.814 226.377 495.450 27.023 443.158 81.677 49.032 441.117 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9581.500S 2017-07-20T19:03:55.000+02:00 -18.81179 -18.80957 -18.80024 -18.79084 -18.78637 -18.76244 -10.01835 -9.97216 -9.96725 -9.96676 -9.96069 -9.95996 -9.95887 -9.94875 -9.94770 -9.94708 -9.92383 -9.92360 -9.91919 -9.91460 -9.91439 -9.91261 -9.90880 -9.89831 -9.89691 -9.89541 -9.89103 -1.02772 -0.98224 -0.97016 -0.96372 -0.94481 -0.93311 -0.79447 -0.77777 -0.74848 -0.71816 -0.69058 -0.68584 -0.68301 -0.66399 -0.63910 -0.63810 -0.63157 -0.61223 -0.60484 -0.57738 -0.56776 -0.56238 -0.53331 -0.52462 -0.51091 -0.47765 -0.47383 -0.46138 -0.46067 -0.45251 -0.44533 -0.43927 -0.41853 -0.41595 -0.41335 -0.40884 -0.40735 -0.40433 -0.40262 -0.39073 -0.38550 -0.38412 -0.37463 -0.37334 -0.36914 -0.36697 -0.36182 -0.35835 -0.35103 -0.34318 -0.33959 -0.33474 -0.33300 -0.32625 -0.32268 -0.31728 -0.31447 -0.30840 -0.29444 -0.28949 -0.28554 -0.27867 -0.26592 -0.26273 -0.24997 -0.21994 -0.21327 -0.19739 -0.18828 -0.17497 -0.16937 -0.04198 -0.03746 -0.01995 -0.01166 0.00768 0.02439 0.02703 0.05005 0.05425 0.06064 0.07114 0.07294 0.08526 0.08831 0.08998 0.09284 0.10232 0.10499 0.10661 0.11636 0.12050 0.12600 0.13418 0.13912 0.14228 0.14409 0.15194 0.15792 0.16015 0.16541 0.16771 0.17076 0.17333 0.17633 0.17739 0.18119 0.18510 0.18698 0.19351 0.19587 0.19928 0.20186 0.20701 0.21763 0.22267 0.22669 0.23131 0.23244 0.23522 0.24112 0.24290 0.24943 0.25113 0.25680 0.26183 0.26769 0.26997 0.27114 0.27213 0.27998 0.28508 0.29033 0.29922 0.30035 0.30679 0.30990 0.31186 0.32359 0.32708 0.32958 0.33176 0.33930 0.34315 0.35082 0.35530 0.36981 0.37644 0.37934 0.38144 0.38749 0.39493 0.40042 0.40578 0.41115 0.41582 0.42053 0.42786 0.43049 0.43345 0.43842 0.44760 0.45339 0.45955 0.46313 0.47088 0.47707 0.48174 0.48446 0.50066 0.50808 0.51944 0.53774 0.54099 0.55022 0.55679 0.56828 0.57928 0.58680 0.59748 0.60336 0.61523 0.62041 0.62554 0.63420 0.64211 0.66159 0.69051 0.69369 0.71103 0.73340 0.75333 0.76523 0.77526 0.78269 0.79472 0.80043 0.81614 0.81654 0.81937 0.82644 0.82990 0.83535 0.84069 0.86158 0.86980 0.87838 0.88870 0.90039 0.91568 0.93566 0.94163 0.94614 0.95161 0.96652 0.97677 0.99351 1.00349 1.00385 1.02873 1.03143 1.04908 1.04995 1.05303 1.05920 1.06646 1.07438 1.07738 1.08247 1.08566 1.09060 1.10272 1.12142 1.12792 1.14057 1.14191 1.14751 1.16188 1.17125 1.17352 1.19295 1.20031 1.21851 1.22780 1.23410 1.27972 1.29004 1.30990 1.32126 1.35231 1.39258 1.42000 1.45090 1.50709 1.73875 1.76184 1.76968 1.77901 1.82522 1.84047 22.26712 22.35915 22.44512 22.45846 22.51604 22.52009 22.52982 22.54057 22.57092 22.59838 22.60845 22.61687 22.63783 22.66595 22.70356 22.71623 22.72718 22.74103 22.76160 22.78531 22.82625 41.52430 41.54877 41.55357 41.57190 41.57646 41.58545 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O O O 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 H H H -0.279755 -0.269805 -0.266533 -0.274845 -0.238959 -0.261229 -0.476291 0.410464 0.237868 0.698290 0.132208 0.145401 -0.520336 0.176027 -0.825099 -0.511155 0.204575 -0.696246 -0.557312 -0.778810 0.279844 0.245384 0.018992 -0.203432 -0.536182 -0.535588 -0.519339 0.227643 0.260442 0.217857 0.252122 0.223999 0.277403 0.244182 0.255059 0.224637 0.243759 0.239665 0.236283 0.235894 0.226300 0.224302 0.242476 0.215991 0.219060 0.246756 0.246664 0.212909 0.228457 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 O C C C C C C C C C C C C C C C C C C C C C -0.279755 -0.269805 -0.266533 -0.274845 -0.238959 -0.261229 -0.248648 0.410464 0.237868 0.698290 0.132208 0.145401 -0.259894 0.176027 -0.131120 -0.233752 0.204575 -0.452064 -0.302253 -0.070748 0.279844 0.245384 0.018992 0.268746 0.156897 0.146218 0.168691 0.00000 7.09939729e-01 -1.07880745e-02 -2.48785038e-01 2.87679243e+02 3.08422513e+00 2.55219951e+02 2.62381193e+01 1.08135530e+01 2.26377416e+02 -70.2026 -5.4831 -3.9468 0.0007 0.0008 0.0009 5.5888 11.7996 19.3949 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -70.1915 11.1067 19.2832 28.3682 56.4184 60.6087 70.6795 89.9840 91.7173 104.9419 105.7378 118.8147 126.7108 150.0472 155.5242 178.3460 186.3110 191.4050 196.4232 216.2693 230.9896 261.9106 269.4035 276.9358 286.3028 316.8760 322.4175 344.1053 349.8027 352.2027 357.1394 376.3487 411.6510 436.4181 466.0417 486.0275 514.6486 520.2894 539.0517 568.2342 588.2028 611.5645 631.6044 646.8682 671.7101 680.6415 689.2186 707.3892 710.7935 748.8454 764.3880 774.3622 789.3444 830.7804 832.0860 847.9777 848.3613 861.3458 868.9054 881.9468 908.7173 950.0465 952.5067 977.0680 995.1055 1009.7290 1028.4456 1038.3899 1049.1481 1065.1553 1088.2649 1106.5178 1110.5462 1113.3478 1117.7139 1118.9088 1131.3449 1143.5328 1151.5862 1155.4705 1157.1796 1157.9830 1175.2511 1202.4518 1208.3748 1228.9517 1231.0118 1264.7998 1269.4573 1300.7876 1317.6777 1363.3350 1385.7127 1391.9861 1408.1523 1413.0823 1417.8577 1420.8499 1429.3583 1441.4901 1447.6491 1454.5982 1457.0833 1462.6474 1465.5434 1466.5085 1468.0124 1468.9163 1471.3801 1474.1582 1477.4897 1479.5769 1488.5842 1490.9156 1590.6354 1595.0432 1625.6093 1630.9944 1709.3931 2932.9015 2954.8063 2961.8218 2962.7335 2971.5165 2988.1872 3009.5997 3031.7420 3041.3873 3052.2496 3061.1460 3072.2521 3086.0757 3100.3877 3119.8603 3122.1986 3123.2866 3124.6820 3141.0119 3156.7018 3164.5177 3194.0822 2.3364 4.6498 5.3863 5.4372 3.2387 2.8432 3.0836 3.1929 1.1171 3.1742 3.4321 1.1081 4.2337 2.3916 1.5850 5.5418 3.5608 2.6635 2.1100 2.7688 3.6559 1.9871 3.5322 2.5896 2.3934 3.2615 4.4243 4.1984 4.5509 4.3668 5.7376 4.6536 4.6245 3.8925 4.6882 5.9864 6.3706 4.6402 4.7227 6.4236 4.4936 5.3791 5.5371 4.9585 5.8473 7.8656 6.2087 3.8850 5.7378 3.9257 4.1788 4.3201 4.5806 2.0272 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