Gaussian 09 GINC-KIMIK2033 CBGUSER 000037063 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 350.21709999999973 0 1 AuxInfo=1/0/N:22,24,23,25,26,27,14,12,15,13,8,9,10,11,16,18,17,19,20,21,7,1,3,2,4,5,6/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16,17,18)(19,20)(22,23,24,25)(26,27)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:54OOOOOONCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s11;s10;s11;s1s14;s2s15;s3s12;s4s13;s5s16s18;s6s17s19;s1;s2;s3;s4;s5;s6;s8;s8;s9;s9;s7;s12;s13;s14;s15;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27244.inp" -scrdir="/scratch/" chk=000037063.chk nprocshared=4 mem=7GB #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 000037063 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 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R53 R54 R55 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 19 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 16 22 17 23 18 24 19 25 20 26 21 27 8 9 32 10 28 29 11 30 31 12 14 13 15 18 33 19 34 16 35 17 36 20 21 20 21 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 1.3623 1.4262 1.3625 1.4262 1.3625 1.4261 1.3625 1.4261 1.3635 1.4256 1.3636 1.4257 1.454 1.464 1.0205 1.5056 1.0979 1.0981 1.4913 1.0983 1.0981 1.3949 1.3948 1.3948 1.3948 1.3949 1.0849 1.3949 1.0849 1.3949 1.0848 1.3949 1.0849 1.395 1.3948 1.3948 1.3948 1.0952 1.0953 1.0954 1.0954 1.0953 1.0951 1.0954 1.0953 1.0951 1.0954 1.0954 1.0951 1.0934 1.0946 1.0945 1.0934 1.0945 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A91 A92 A93 16 17 18 19 20 21 8 8 9 7 7 7 10 10 28 7 7 7 11 11 30 8 8 12 9 9 13 10 10 18 11 11 19 10 10 16 11 11 17 1 1 14 2 2 15 3 3 12 4 4 13 5 5 16 6 6 17 1 1 1 37 37 38 2 2 2 40 40 41 3 3 3 43 43 44 4 4 4 46 46 47 5 5 5 49 49 50 6 6 6 52 52 53 1 2 3 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 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 22 23 24 25 26 27 9 32 32 10 28 29 28 29 29 11 30 31 30 31 31 12 14 14 13 15 15 18 33 33 19 34 34 16 35 35 17 36 36 14 20 20 15 21 21 12 20 20 13 21 21 16 18 18 17 19 19 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 117.0235 117.0255 117.0209 117.0234 116.985 116.9757 110.6793 109.2922 109.0202 111.8742 110.3645 110.6677 108.7629 108.9782 106.0001 112.3903 110.2247 109.9479 109.2523 109.002 105.8023 120.0007 120.002 119.9973 120.0008 120.0057 119.9935 120.0005 116.6823 123.317 120.009 116.7241 123.2667 120.0063 116.6901 123.3034 120.0016 116.7056 123.2926 119.4142 120.5924 119.9934 119.407 120.5931 119.9999 119.4205 120.5772 120.0022 119.4212 120.5873 119.9915 120.0119 119.9878 120.0003 120.0125 119.9829 120.0046 107.0788 111.657 111.6433 106.8201 106.805 112.4431 111.6408 111.6572 107.0831 112.4444 106.8049 106.8169 111.652 111.6446 107.084 112.4357 106.8178 106.8144 111.6509 111.6437 107.0803 112.4455 106.8197 106.8075 108.256 110.6243 110.6215 108.6136 108.6186 110.0404 108.2528 110.6218 110.6184 108.6181 108.6137 110.0496 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 16 16 16 23 23 17 17 17 24 24 18 18 18 25 25 19 19 19 26 26 20 20 20 27 27 21 21 21 9 9 9 32 32 32 8 8 8 32 32 32 7 7 28 28 29 29 7 7 30 30 31 31 8 8 14 14 8 8 12 12 9 9 15 15 9 9 13 13 10 10 33 33 11 11 34 34 10 10 35 35 11 11 36 36 1 1 14 14 2 2 15 15 3 3 12 12 4 4 13 13 1 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 16 22 22 22 17 17 23 23 23 18 18 24 24 24 19 19 25 25 25 20 20 26 26 26 21 21 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 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 14 20 37 38 39 15 21 40 41 42 12 20 43 44 45 13 21 46 47 48 16 18 49 50 51 17 19 52 53 54 10 28 29 10 28 29 11 30 31 11 30 31 12 14 12 14 12 14 13 15 13 15 13 15 18 33 18 33 16 35 16 35 19 34 19 34 17 36 17 36 3 20 3 20 4 21 4 21 1 20 1 20 2 21 2 21 5 18 5 18 6 19 6 19 5 16 5 16 6 17 6 17 0.0021 -179.9997 179.9789 63.3824 -63.4502 0.0064 179.9985 -63.4551 63.3775 179.9729 0.0074 179.9943 -63.3828 63.4369 -179.977 0.0069 -179.9961 -63.3882 63.4432 -179.9818 -89.9955 90.0248 -179.996 61.105 -61.0926 -90.0044 90.0334 -179.9949 61.1041 -61.1013 179.9924 -58.7599 58.2575 59.9133 -178.8389 -61.8215 179.5692 -58.302 57.9583 -60.1891 61.9397 178.2 -90.0146 90.0039 147.8164 -32.1651 32.6868 -147.2947 -90.0259 90.0018 147.2956 -32.6767 32.1229 -147.8494 -179.9881 0.1644 -0.0065 -179.854 179.9815 -0.1602 0.0 179.8583 -179.9855 0.1754 -0.0131 -179.8523 179.9789 -0.1728 0.0066 179.8549 179.9935 0.0065 -0.1696 179.8435 -179.999 0.004 -0.1708 179.8322 -179.9951 0.0066 0.1563 -179.8419 -179.9987 0.0092 0.1634 -179.8288 0.0155 179.9952 -179.9863 -0.0066 0.0274 179.9896 -179.9806 -0.0183 -0.0071 -179.9868 179.9797 0.0 -0.023 -179.9853 179.974 0.0117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 260 324 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 54 54 54 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= 23436 NPrTT= 118989 LenC2= 18004 LenP2D= 53480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 2.58D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00304 0.00434 0.00641 0.00913 0.01000 0.01343 0.01347 0.01349 0.01354 0.01379 0.01619 0.01734 0.01879 0.02043 0.02143 0.02148 0.02157 0.02157 0.02159 0.02162 0.02163 0.02165 0.02167 0.02173 0.02177 0.02188 0.02198 0.02226 0.02234 0.02266 0.02319 0.02442 0.02509 0.02666 0.05005 0.05290 0.06430 0.06597 0.09799 0.09901 0.10006 0.10031 0.10039 0.10051 0.10162 0.10223 0.10706 0.10707 0.10709 0.10715 0.10777 0.10784 0.11900 0.13351 0.13613 0.14382 0.15500 0.15892 0.15977 0.15994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16010 0.16014 0.16026 0.16030 0.16035 0.16057 0.16060 0.16189 0.16286 0.20394 0.22053 0.22213 0.23377 0.23478 0.23502 0.23553 0.23785 0.24574 0.24876 0.24951 0.24984 0.24993 0.25001 0.25013 0.25049 0.25089 0.25320 0.25957 0.26085 0.28709 0.31089 0.31998 0.32463 0.33317 0.33878 0.33897 0.33961 0.33983 0.34131 0.34195 0.34196 0.34198 0.34200 0.34207 0.34213 0.34223 0.34226 0.34234 0.34236 0.34276 0.34295 0.34368 0.34413 0.34428 0.34517 0.34857 0.35397 0.35411 0.35434 0.35951 0.36578 0.37325 0.39645 0.41547 0.41555 0.41607 0.41771 0.42347 0.42512 0.42917 0.43083 0.43367 0.44356 0.46466 0.46475 0.46493 0.46567 0.46896 0.47090 0.48293 0.51383 0.52413 0.52459 0.52595 0.53175 0.54497 0.59458 RFO step: Lambda=-7.92606660D-08. 1 2 0.00116485 0.00000093 0.00000082 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 R51 R52 R53 R54 R55 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 A91 A92 A93 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 2.65982 2.76540 2.64860 2.76523 2.64859 2.76522 2.65977 2.76542 2.65030 2.79135 2.65030 2.79129 2.79243 2.79239 1.94506 2.88223 2.09942 2.11429 2.88227 2.11431 2.09946 2.66893 2.66839 2.66838 2.66901 2.67995 2.06846 2.67190 2.06548 2.67182 2.06550 2.67989 2.06846 2.69241 2.69246 2.69242 2.69226 2.07903 2.09200 2.09408 2.09429 2.09327 2.07859 2.09327 2.09429 2.07859 2.09201 2.09408 2.07903 2.08019 2.08594 2.09244 2.08019 2.09243 2.08601 2.04631 2.04606 2.04602 2.04632 2.03041 2.02997 2.00001 1.95406 1.95402 1.95873 1.86509 1.97391 1.91322 1.89968 1.84917 1.95880 1.97391 1.86521 1.89963 1.91314 1.84911 2.09223 2.09665 2.09390 2.09692 2.09193 2.09393 2.09823 2.08152 2.10341 2.09311 2.06003 2.13003 2.09315 2.06005 2.12997 2.09818 2.08158 2.10339 2.16100 2.01126 2.11089 2.16780 2.01314 2.10220 2.16778 2.01316 2.10221 2.16114 2.01113 2.11089 2.14439 2.06817 2.06793 2.06860 2.14393 2.06798 1.83435 1.94051 1.94568 1.91638 1.91489 1.91075 1.94766 1.94465 1.83185 1.91069 1.91303 1.91445 1.94466 1.94764 1.83185 1.91069 1.91443 1.91305 1.94047 1.94566 1.83432 1.91077 1.91639 1.91495 1.83247 1.93474 1.92777 1.92642 1.91573 1.92484 1.83258 1.92769 1.93471 1.91576 1.92626 1.92496 0.07338 -3.05934 3.09823 1.02581 -1.11162 0.05490 -3.09647 -1.10073 1.04100 3.11179 -0.05470 3.09658 -1.04112 1.10061 -3.11190 -0.07308 3.06013 -1.02646 1.11095 -3.09885 -1.13543 2.08635 -3.10674 1.09617 -1.04270 -2.08370 1.13771 3.10834 1.04424 -1.09471 -3.05273 -0.95500 1.07298 0.98079 3.07852 -1.17668 3.05464 -1.07109 0.95690 -0.97886 1.17860 -3.07660 -2.51995 0.65250 1.69368 -1.41705 -0.32151 2.85094 -0.64634 2.52604 -2.84479 0.32759 1.42335 -1.68745 -3.10339 0.04603 0.00740 -3.12637 3.09758 -0.03909 -0.01313 3.13339 -3.09747 0.03880 0.01330 -3.13362 3.10294 -0.04639 -0.00791 3.12594 -3.12926 0.00218 0.00441 3.13585 3.12387 -0.00889 -0.01217 3.13825 -3.12282 0.00941 0.01365 -3.13730 3.12933 -0.00201 -0.00443 -3.13577 0.07167 3.13308 -3.06133 0.00008 0.09205 -3.12584 -3.05892 0.00637 -0.09178 3.12644 3.05910 -0.00586 -0.07263 -3.13442 3.06085 -0.00094 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00003 0.00002 0.00006 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00004 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 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0.00001 0.00000 0.00004 0.00002 0.00003 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00010 0.00009 -0.00004 -0.00003 -0.00002 0.00016 0.00020 0.00003 0.00002 0.00003 0.00002 0.00004 0.00004 0.00006 0.00008 0.00008 -0.00005 -0.00006 -0.00004 -0.00008 -0.00008 -0.00007 0.00019 0.00008 0.00019 0.00007 0.00016 0.00004 -0.00015 -0.00017 -0.00012 -0.00013 -0.00014 -0.00015 -0.00012 -0.00011 0.00000 0.00001 0.00011 0.00005 -0.00001 -0.00007 -0.00001 -0.00005 0.00000 -0.00004 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00004 0.00003 -0.00016 0.00000 -0.00010 0.00006 -0.00001 -0.00001 0.00000 0.00001 0.00015 0.00017 0.00001 0.00003 0.00005 0.00001 0.00005 0.00000 0.00000 -0.00002 -0.00003 -0.00004 -0.00004 0.00000 -0.00004 0.00001 0.00005 0.00008 0.00000 0.00005 0.00001 0.00006 0.00006 0.00008 -0.00003 0.00011 0.00000 0.00013 0.00013 0.00010 0.00004 -0.00003 0.00000 -0.00003 0.00002 -0.00002 -0.00001 0.00001 0.00005 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00004 0.00003 0.00004 0.00001 0.00002 -0.00003 0.00000 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00004 0.00003 -0.00011 -0.00007 -0.00001 0.00006 0.00027 -0.00018 -0.00025 -0.00015 -0.00010 -0.00004 0.00001 0.00006 0.00003 0.00005 -0.00003 0.00001 -0.00006 -0.00003 0.00010 0.00002 0.00005 -0.00004 -0.00002 -0.00004 0.00008 -0.00005 -0.00002 0.00001 0.00001 0.00005 -0.00009 0.00004 0.00002 -0.00008 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00007 -0.00004 0.00000 0.00004 -0.00010 0.00009 0.00000 0.00013 -0.00011 -0.00002 -0.00029 0.00034 -0.00006 -0.00003 -0.00003 -0.00005 0.00002 0.00001 0.00007 -0.00005 -0.00001 -0.00005 0.00008 0.00001 0.00002 -0.00003 -0.00003 -0.00005 0.00008 0.00002 0.00000 -0.00002 -0.00006 -0.00001 0.00007 0.00002 0.00001 -0.00009 -0.00005 0.00000 0.00011 0.00003 -0.00001 -0.00012 0.00001 0.00000 0.00000 0.00014 -0.00003 -0.00012 -0.00007 -0.00001 0.00000 -0.00004 0.00045 0.00030 -0.00040 -0.00035 -0.00036 -0.00068 -0.00057 0.00051 0.00057 0.00052 0.00036 -0.00006 -0.00029 -0.00026 -0.00029 0.00123 0.00114 0.00089 0.00083 0.00088 -0.00125 -0.00116 -0.00136 -0.00130 -0.00127 -0.00095 -0.00096 -0.00092 -0.00035 -0.00036 -0.00032 0.00053 0.00048 0.00047 -0.00012 -0.00017 -0.00018 -0.00028 -0.00013 -0.00021 -0.00007 -0.00032 -0.00017 0.00015 0.00028 0.00019 0.00031 0.00012 0.00025 0.00016 0.00016 0.00002 0.00001 -0.00019 -0.00026 -0.00004 -0.00012 0.00005 0.00012 -0.00008 0.00000 -0.00005 -0.00001 0.00008 0.00012 0.00011 0.00000 0.00012 0.00000 -0.00053 -0.00008 -0.00060 -0.00016 0.00009 0.00005 0.00017 0.00013 -0.00007 0.00009 -0.00012 0.00004 -0.00015 -0.00007 -0.00011 -0.00003 -0.00003 -0.00010 -0.00018 -0.00025 -0.00001 -0.00010 0.00010 0.00001 0.00055 0.00065 0.00014 0.00024 0.00006 0.00007 0.00002 0.00005 0.00002 0.00006 0.00006 0.00008 -0.00003 0.00007 0.00001 0.00011 0.00018 0.00014 0.00005 -0.00004 -0.00001 -0.00004 0.00000 -0.00004 -0.00001 0.00001 0.00003 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00006 0.00001 0.00002 0.00002 0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00005 0.00003 -0.00008 -0.00007 -0.00004 -0.00002 0.00026 -0.00022 -0.00024 -0.00016 -0.00009 -0.00004 -0.00002 0.00007 0.00003 0.00007 -0.00002 -0.00003 -0.00004 -0.00002 0.00008 0.00004 0.00004 -0.00002 -0.00002 -0.00002 0.00005 -0.00003 -0.00001 0.00000 0.00001 0.00003 -0.00006 0.00003 0.00001 -0.00004 0.00003 0.00000 0.00000 0.00001 0.00004 -0.00003 -0.00001 -0.00005 0.00000 0.00005 -0.00004 0.00002 0.00001 -0.00013 0.00011 0.00001 0.00005 -0.00005 0.00001 -0.00028 0.00033 -0.00005 -0.00003 -0.00003 -0.00003 0.00002 0.00001 0.00006 -0.00004 -0.00001 -0.00003 0.00006 0.00000 0.00002 -0.00002 -0.00002 -0.00004 0.00006 0.00002 0.00000 -0.00002 -0.00006 -0.00001 0.00006 0.00001 0.00002 -0.00006 -0.00007 0.00001 0.00010 0.00003 -0.00001 -0.00009 0.00001 0.00000 -0.00001 0.00012 -0.00003 -0.00006 -0.00016 -0.00002 -0.00001 -0.00004 0.00046 0.00030 -0.00036 -0.00032 -0.00033 -0.00068 -0.00059 0.00050 0.00055 0.00051 0.00037 -0.00005 -0.00028 -0.00027 -0.00028 0.00133 0.00123 0.00085 0.00080 0.00086 -0.00109 -0.00096 -0.00133 -0.00127 -0.00124 -0.00093 -0.00092 -0.00088 -0.00029 -0.00028 -0.00024 0.00048 0.00042 0.00043 -0.00019 -0.00026 -0.00025 -0.00008 -0.00006 -0.00002 0.00000 -0.00016 -0.00013 0.00000 0.00011 0.00007 0.00018 -0.00001 0.00010 0.00004 0.00005 0.00002 0.00002 -0.00008 -0.00021 -0.00005 -0.00019 0.00003 0.00007 -0.00008 -0.00004 -0.00003 0.00000 0.00008 0.00011 0.00012 0.00002 0.00011 0.00002 -0.00053 -0.00009 -0.00056 -0.00013 -0.00007 0.00004 0.00008 0.00019 -0.00009 0.00008 -0.00012 0.00005 0.00000 0.00010 -0.00010 0.00000 0.00002 -0.00009 -0.00013 -0.00024 -0.00002 -0.00012 0.00007 -0.00003 0.00050 0.00065 0.00010 0.00025 2.65987 2.76548 2.64861 2.76528 2.64861 2.76528 2.65983 2.76550 2.65027 2.79142 2.65031 2.79140 2.79260 2.79253 1.94511 2.88219 2.09941 2.11425 2.88226 2.11427 2.09945 2.66894 2.66842 2.66839 2.66901 2.67993 2.06845 2.67188 2.06549 2.67182 2.06550 2.67987 2.06846 2.69235 2.69247 2.69244 2.69227 2.07904 2.09197 2.09407 2.09429 2.09325 2.07860 2.09325 2.09428 2.07860 2.09199 2.09407 2.07904 2.08018 2.08593 2.09243 2.08018 2.09242 2.08597 2.04634 2.04597 2.04595 2.04628 2.03038 2.03024 1.99979 1.95382 1.95386 1.95865 1.86505 1.97389 1.91329 1.89971 1.84924 1.95878 1.97389 1.86517 1.89961 1.91322 1.84915 2.09226 2.09663 2.09388 2.09690 2.09198 2.09389 2.09821 2.08152 2.10342 2.09315 2.05997 2.13006 2.09317 2.06000 2.13000 2.09818 2.08158 2.10340 2.16104 2.01123 2.11088 2.16775 2.01314 2.10225 2.16774 2.01318 2.10222 2.16101 2.01124 2.11090 2.14443 2.06812 2.06794 2.06831 2.14426 2.06793 1.83431 1.94048 1.94565 1.91640 1.91490 1.91081 1.94762 1.94463 1.83181 1.91075 1.91304 1.91447 1.94464 1.94762 1.83181 1.91075 1.91446 1.91304 1.94044 1.94560 1.83431 1.91083 1.91640 1.91497 1.83241 1.93467 1.92777 1.92652 1.91576 1.92484 1.83249 1.92770 1.93471 1.91575 1.92638 1.92493 0.07332 -3.05950 3.09821 1.02580 -1.11166 0.05536 -3.09617 -1.10109 1.04068 3.11146 -0.05538 3.09599 -1.04062 1.10116 -3.11139 -0.07272 3.06009 -1.02674 1.11068 -3.09913 -1.13410 2.08758 -3.10589 1.09698 -1.04185 -2.08479 1.13676 3.10701 1.04297 -1.09596 -3.05365 -0.95592 1.07211 0.98050 3.07824 -1.17692 3.05512 -1.07067 0.95733 -0.97905 1.17834 -3.07685 -2.52003 0.65244 1.69366 -1.41705 -0.32167 2.85081 -0.64634 2.52616 -2.84472 0.32777 1.42334 -1.68735 -3.10335 0.04607 0.00741 -3.12635 3.09750 -0.03931 -0.01318 3.13320 -3.09744 0.03886 0.01322 -3.13366 3.10292 -0.04638 -0.00783 3.12606 -3.12915 0.00220 0.00452 3.13587 3.12334 -0.00898 -0.01274 3.13813 -3.12289 0.00946 0.01372 -3.13712 3.12925 -0.00193 -0.00454 -3.13572 0.07167 3.13318 -3.06143 0.00008 0.09208 -3.12593 -3.05905 0.00613 -0.09180 3.12633 3.05917 -0.00589 -0.07212 -3.13377 3.06095 -0.00070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000012 0.004057 0.001165 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.427857e-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 R53 R54 R55 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 19 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 16 22 17 23 18 24 19 25 20 26 21 27 8 9 32 10 28 29 11 30 31 12 14 13 15 18 33 19 34 16 35 17 36 20 21 20 21 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 1.4075 1.4634 1.4016 1.4633 1.4016 1.4633 1.4075 1.4634 1.4025 1.4771 1.4025 1.4771 1.4777 1.4777 1.0293 1.5252 1.111 1.1188 1.5252 1.1188 1.111 1.4123 1.4121 1.412 1.4124 1.4182 1.0946 1.4139 1.093 1.4139 1.093 1.4181 1.0946 1.4248 1.4248 1.4248 1.4247 1.1002 1.107 1.1081 1.1083 1.1077 1.0999 1.1077 1.1082 1.0999 1.107 1.1081 1.1002 1.1008 1.1038 1.1073 1.1008 1.1073 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A91 A92 A93 16 17 18 19 20 21 8 8 9 7 7 7 10 10 28 7 7 7 11 11 30 8 8 12 9 9 13 10 10 18 11 11 19 10 10 16 11 11 17 1 1 14 2 2 15 3 3 12 4 4 13 5 5 16 6 6 17 1 1 1 37 37 38 2 2 2 40 40 41 3 3 3 43 43 44 4 4 4 46 46 47 5 5 5 49 49 50 6 6 6 52 52 53 1 2 3 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 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 22 23 24 25 26 27 9 32 32 10 28 29 28 29 29 11 30 31 30 31 31 12 14 14 13 15 15 18 33 33 19 34 34 16 35 35 17 36 36 14 20 20 15 21 21 12 20 20 13 21 21 16 18 18 17 19 19 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 117.2447 117.2304 117.2281 117.2456 116.3338 116.3087 114.5921 111.9594 111.9572 112.2272 106.862 113.0967 109.6197 108.8438 105.9499 112.2312 113.097 106.8687 108.8406 109.6149 105.9463 119.8757 120.1293 119.9714 120.1445 119.8588 119.9732 120.2195 119.2624 120.5166 119.9266 118.0311 122.0416 119.9289 118.0321 122.0384 120.2171 119.2659 120.5154 123.8163 115.2368 120.9449 124.206 115.3442 120.4474 124.2045 115.3456 120.4476 123.8242 115.2291 120.945 122.8642 118.4974 118.4836 118.5218 122.8384 118.4865 105.1003 111.1832 111.4793 109.8004 109.7148 109.4778 111.5925 111.4202 104.9571 109.4744 109.6088 109.6898 111.421 111.5918 104.9571 109.4745 109.6889 109.6095 111.1805 111.4779 105.0989 109.4793 109.8009 109.7184 104.9928 110.8522 110.4529 110.3756 109.7632 110.2854 104.999 110.4485 110.8508 109.7651 110.3664 110.292 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 16 16 16 23 23 17 17 17 24 24 18 18 18 25 25 19 19 19 26 26 20 20 20 27 27 21 21 21 9 9 9 32 32 32 8 8 8 32 32 32 7 7 28 28 29 29 7 7 30 30 31 31 8 8 14 14 8 8 12 12 9 9 15 15 9 9 13 13 10 10 33 33 11 11 34 34 10 10 35 35 11 11 36 36 1 1 14 14 2 2 15 15 3 3 12 12 4 4 13 1 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 16 16 22 22 22 17 17 23 23 23 18 18 24 24 24 19 19 25 25 25 20 20 26 26 26 21 21 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 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 14 20 37 38 39 15 21 40 41 42 12 20 43 44 45 13 21 46 47 48 16 18 49 50 51 17 19 52 53 54 10 28 29 10 28 29 11 30 31 11 30 31 12 14 12 14 12 14 13 15 13 15 13 15 18 33 18 33 16 35 16 35 19 34 19 34 17 36 17 36 3 20 3 20 4 21 4 21 1 20 1 20 2 21 2 21 5 18 5 18 6 19 6 19 5 16 5 16 6 17 6 4.2044 -175.2871 177.5154 58.7743 -63.691 3.1455 -177.4147 -63.0669 59.645 178.2926 -3.1341 177.4208 -59.6517 63.0603 -178.2987 -4.1874 175.3327 -58.8116 63.6527 -177.551 -65.0554 119.5393 -178.0031 62.8061 -59.7425 -119.3872 65.1862 178.0948 59.8307 -62.7225 -174.9084 -54.7174 61.4775 56.1952 176.3863 -67.4189 175.018 -61.3687 54.8261 -56.0845 67.5288 -176.2763 -144.3823 37.3856 97.0409 -81.1912 -18.4211 163.3467 -37.0325 144.7316 -162.9945 18.7696 81.5521 -96.6838 -177.8112 2.6371 0.4238 -179.1279 177.4782 -2.2398 -0.7523 179.5297 -177.4718 2.2229 0.762 -179.5432 177.7856 -2.6577 -0.4533 179.1034 -179.2936 0.1248 0.2525 179.6708 178.9847 -0.5092 -0.6974 179.8087 -178.9244 0.5393 0.782 -179.7543 179.2974 -0.1152 -0.2536 -179.6663 4.1063 179.5123 -175.4011 0.0048 5.2742 -179.0974 -175.2633 0.3652 -5.2586 179.1318 175.2737 -0.3358 -4.1612 -179.5893 175.374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.21709999999973 AuxInfo=1/0/N:22,24,23,25,26,27,14,12,15,13,8,9,10,11,16,18,17,19,20,21,7,1,3,2,4,5,6/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16,17,18)(19,20)(22,23,24,25)(26,27)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:54OOOOOONCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s11;s10;s11;s1s14;s2s15;s3s12;s4s13;s5s16s18;s6s17s19;s1;s2;s3;s4;s5;s6;s8;s8;s9;s9;s7;s12;s13;s14;s15;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2799165 0.0711071 0.0633805 -18.75658 -13.98008 -9.95675 -9.95659 -9.95563 -9.95549 -9.94828 -9.94815 -9.94517 -9.94504 -9.94370 -9.94350 -9.92388 -9.92375 -9.91689 -9.91655 -9.90310 -9.90260 -9.88961 -9.88947 -9.88670 -9.88653 -0.99493 -0.99479 -0.98940 -0.98927 -0.95800 -0.95788 -0.84270 -0.78419 -0.77762 -0.71520 -0.69766 -0.69310 -0.69293 -0.65095 -0.64540 -0.64449 -0.64405 -0.64345 -0.62082 -0.58903 -0.57425 -0.54152 -0.54074 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1.78656 1.79070 1.87620 1.87672 22.29686 22.34988 22.52495 22.52513 22.53079 22.53105 22.54477 22.54547 22.55985 22.56771 22.61154 22.61189 22.63826 22.68344 22.71847 22.73154 22.73236 22.73931 22.83889 22.84869 31.52234 41.55641 41.55692 41.58620 41.58685 41.59773 41.59804 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.21709999999973 AuxInfo=1/0/N:22,24,23,25,26,27,14,12,15,13,8,9,10,11,16,18,17,19,20,21,7,1,3,2,4,5,6/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16,17,18)(19,20)(22,23,24,25)(26,27)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:54OOOOOONCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s11;s10;s11;s1s14;s2s15;s3s12;s4s13;s5s16s18;s6s17s19;s1;s2;s3;s4;s5;s6;s8;s8;s9;s9;s7;s12;s13;s14;s15;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3280688 0.0669603 0.0578022 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 307 307 309 309 309 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 23436 NPrTT= 118989 LenC2= 17752 LenP2D= 52837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 3.16D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 298 300 300 301 301 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1282.24122255139 -1282.35953337475 -0.118310823362 -1282.58463859570 -0.225105220943 -1282.60685058315 -0.022211987453 -1282.62646859589 -0.019618012738 -1282.62845150012 -0.001982904229 -1282.62849459693 -0.000043096814 -1282.62850793228 -0.000013335351 -1282.62883646908 -0.000328536801 -1282.62885415976 -0.000017690680 -1282.62885237601 0.000001783751 -1282.62885466673 -0.000002290721 -1282.62885470961 -0.000000042876 -1282.62885471002 -0.000000000411 -1282.62885471009 -0.000000000073 -1282.62885471017 -0.000000000076 -1282.62885471 16 1.278756527587e+03 -7.875098469032e+03 2.875020144649e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337474 IEndB= 337474 NGot= 939524096 MDV= 939308563 LenX= 939308563 LenY= 939203146 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. 1.10396132e-02 3.04081737e-01 2.64056984e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.029722152 -0.004666491 -0.020872187 0.029674409 0.005427684 -0.021044998 -0.029654427 0.005521589 -0.020994913 0.029692683 -0.004538365 -0.020854404 -0.037262890 -0.000043550 0.008986237 0.037204637 0.000163074 0.008930553 0.004778184 -0.011156704 -0.006044105 -0.015383128 -0.001358145 0.003051862 0.004528040 -0.001316986 0.005860361 0.003834258 -0.001393660 0.003778681 0.001510935 -0.001455541 -0.000576605 0.015590075 -0.004437519 0.010948692 -0.013736128 0.004451904 0.010769182 0.014252821 0.004478879 0.011144594 -0.014922745 -0.004402909 0.010579066 0.021296688 -0.005533718 0.014164497 -0.020530492 0.005162402 0.013134398 0.020406520 0.004991371 0.013134395 -0.021327809 -0.005714446 0.014279307 -0.003962334 0.000537054 -0.008313193 0.004103122 0.000524807 -0.008404467 -0.003684638 -0.019906441 -0.002722997 0.004373236 0.019316287 -0.002696599 -0.004512785 0.019311585 -0.002418394 0.003705781 -0.019923622 -0.002472265 0.001756701 -0.000112384 -0.015964083 -0.001737244 -0.000232550 -0.015920256 0.004099835 -0.005681710 0.001789384 -0.001905478 0.010613333 0.010845583 0.001750837 0.010577831 0.010486429 -0.004146301 -0.005706106 0.001699976 -0.000045012 0.003450868 -0.011435283 -0.001031789 0.006311476 0.000884720 0.000007335 -0.005142486 -0.000427845 -0.000031378 -0.005248076 -0.000493660 0.000960671 0.006263125 0.000861213 -0.005722472 -0.001013165 -0.003573029 0.004949959 0.000580858 0.007738787 0.009308687 0.000569297 0.001681975 -0.009459357 -0.000313917 0.001499159 -0.004978223 -0.000526616 0.007779009 0.005648674 0.001042484 -0.003603605 0.004982335 -0.000561315 0.007682680 0.009543289 -0.000285413 0.001446085 -0.005647701 0.001051384 -0.003594569 -0.004954050 0.000604835 0.007645041 -0.009309312 0.000543317 0.001689202 0.005727855 -0.001037364 -0.003574502 -0.005879107 -0.000011318 0.000521640 0.005172907 -0.006770942 -0.004369675 0.005170486 0.006908208 -0.004405436 0.005866602 0.000001777 0.000525209 -0.005193186 0.006869116 -0.004437884 -0.005157422 -0.006783088 -0.004322963 0.037262890 0.010348625 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1282.67418019849 -1282.67422147376 -0.000041275268 -1282.67422107837 0.000000395393 -1282.67422172046 -0.000000642093 -1282.67422174615 -0.000000025687 -1282.67422175758 -0.000000011435 -1282.67422175808 -0.000000000502 -1282.67422175809 -0.000000000005 -1282.67422175816 -0.000000000069 -1282.67422176 9 1.276606353033e+03 -7.806626305252e+03 2.842435781944e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337474 IEndB= 337474 NGot= 939524096 MDV= 939308563 LenX= 939308563 LenY= 939203146 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 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-9.959695 -9.952180 -9.952164 -9.947832 -9.947782 -9.946710 -9.946702 -9.928292 -9.928280 -9.924541 -9.924506 -9.912347 -9.912317 -9.897765 -9.897749 -9.893867 -9.893851 -0.970728 -0.970719 -0.963632 -0.963629 -0.933671 -0.933645 -0.831638 -0.773932 -0.766808 -0.705694 -0.688051 -0.683124 -0.682874 -0.643577 -0.639050 -0.638197 -0.632155 -0.631286 -0.613430 -0.586393 -0.573645 -0.533853 -0.533492 -0.526096 -0.520789 -0.483313 -0.472133 -0.456807 -0.456157 -0.446524 -0.445050 -0.440608 -0.439383 -0.421671 -0.415504 -0.415486 -0.408172 -0.408092 -0.399342 -0.397057 -0.392126 -0.390189 -0.386452 -0.384854 -0.384439 -0.375470 -0.375358 -0.368463 -0.366169 -0.358629 -0.349261 -0.342176 -0.334676 -0.330656 -0.328343 -0.328260 -0.321787 -0.295063 -0.294775 -0.288870 -0.285807 -0.280946 -0.279430 -0.266952 -0.264729 -0.254299 -0.248419 -0.214819 -0.214521 -0.189090 -0.188740 -0.181354 -0.174105 -0.172312 -0.031738 -0.024042 -0.016292 -0.016036 0.021104 0.027614 0.047079 0.057469 0.067885 0.070910 0.072073 0.076824 0.088760 0.090180 0.097529 0.097623 0.102651 0.103535 0.110646 0.115710 0.127472 0.128214 0.136877 0.140965 0.148477 0.149716 0.153848 0.156063 0.161122 0.166507 0.169210 0.169642 0.173104 0.173528 0.174750 0.175608 0.180082 0.182703 0.184433 0.192177 0.194784 0.195768 0.201219 0.203354 0.211175 0.214967 0.219009 0.221721 0.225435 0.227445 0.233273 0.235067 0.245429 0.246318 0.248764 0.253563 0.262910 0.263484 0.264995 0.272186 0.277622 0.282484 0.288143 0.293089 0.296596 0.297136 0.297244 0.305883 0.306045 0.311902 0.316174 0.316600 0.322018 0.328127 0.328948 0.335452 0.338487 0.346347 0.350781 0.355692 0.367503 0.376669 0.383300 0.388680 0.394026 0.396620 0.405325 0.416843 0.418420 0.425783 0.426914 0.430504 0.438905 0.439423 0.440361 0.453599 0.461994 0.463381 0.468172 0.468520 0.481636 0.481874 0.489336 0.504120 0.512422 0.538487 0.545032 0.551425 0.576549 0.581946 0.601767 0.602621 0.612015 0.617467 0.624072 0.628680 0.665626 0.667934 0.688236 0.696404 0.709634 0.719032 0.735921 0.758471 0.759433 0.782915 0.784441 0.787638 0.795361 0.808628 0.817289 0.819819 0.820130 0.833328 0.836807 0.842979 0.859918 0.870427 0.882414 0.886698 0.904646 0.909143 0.914062 0.925110 0.953700 0.958590 0.960801 0.977680 0.981117 0.994081 1.006587 1.014320 1.027617 1.031650 1.048789 1.051248 1.055762 1.058455 1.061447 1.066717 1.072447 1.082244 1.084988 1.087040 1.089285 1.113448 1.115252 1.128614 1.131400 1.141385 1.143430 1.150529 1.163812 1.166314 1.188557 1.191634 1.197940 1.205347 1.218960 1.221685 1.230520 1.275945 1.276344 1.292093 1.357483 1.363207 1.386097 1.403826 1.446203 1.555283 1.760379 1.760916 1.762194 1.764531 1.829020 1.834449 22.283733 22.336471 22.509554 22.515086 22.519953 22.521423 22.537556 22.538077 22.555473 22.565774 22.600951 22.604448 22.615049 22.661503 22.703748 22.705249 22.716233 22.734182 22.803136 22.820386 31.504283 41.550204 41.550985 41.573103 41.573149 41.579272 41.580716 29.116497 29.116496 29.116361 29.116361 29.117334 29.117335 22.048820 15.955611 15.955652 15.955704 15.955885 15.958322 15.958337 15.955005 15.955004 15.958243 15.958243 15.957282 15.958254 15.958655 15.958655 15.954673 15.954735 15.953347 15.953400 15.952413 15.953053 2.475449 2.475429 2.540741 2.540770 2.602114 2.602026 1.729012 1.577929 1.639286 1.639831 1.719006 1.738173 1.737741 1.570235 1.608936 1.613922 1.659598 1.657905 1.627333 1.724665 1.579345 1.651951 1.643550 1.536015 1.630067 1.511646 1.641874 1.274178 1.325422 1.723903 1.720903 1.499720 1.543582 1.525108 1.163876 1.162669 1.159856 1.156327 1.286136 1.297187 1.384330 1.331541 1.355632 1.227803 1.268991 1.286871 1.250055 1.333041 1.275090 1.331935 1.251523 1.339015 1.352218 1.253904 1.466798 1.375146 1.483150 1.657303 1.640742 1.977719 2.016378 2.170661 2.147503 1.974841 2.005310 1.738075 1.728920 2.232291 2.232855 1.652908 1.664530 1.812488 1.919754 1.780767 1.586187 1.632215 1.716624 1.726347 1.921709 2.081107 1.757053 1.845482 1.514453 1.661788 1.957790 1.174993 1.195023 1.151567 1.478748 1.282536 1.432326 1.463828 1.757582 1.516949 1.711180 1.316472 1.437753 1.363267 1.731040 1.684116 1.139337 1.473251 1.611334 1.283149 1.451301 1.449904 1.331248 1.411381 1.284369 1.429890 1.532114 1.302578 1.134824 1.251953 1.099195 1.083795 1.536476 1.520737 2.169905 2.157785 1.425149 1.903403 1.794953 2.117976 1.106633 1.161361 1.415640 1.677814 1.316532 1.646353 1.382620 1.232818 1.864031 1.439677 2.081946 1.439145 1.938811 1.391655 1.640920 1.549915 1.568653 1.877997 2.088803 1.519323 1.672910 1.289795 1.762365 2.345629 1.347946 2.465280 1.735961 1.989793 1.517881 1.473190 2.223614 1.589807 1.720996 2.449053 2.030145 1.624451 2.414032 2.344177 1.930286 2.824105 1.982844 2.202922 2.171457 1.670746 2.539037 1.832248 1.944970 1.782910 1.841293 2.012907 1.804333 1.688118 1.413935 1.784539 1.859744 1.791462 1.818385 1.679824 2.728279 2.846504 3.355368 2.685392 2.325060 2.097437 2.116132 2.519541 2.414831 2.284590 2.456735 2.555091 2.291848 2.275750 2.612021 2.626221 2.570964 2.454431 2.435901 2.641101 2.348866 2.709050 2.727614 2.774548 2.768349 2.812330 2.525289 2.752967 2.735339 2.908672 2.860455 2.958364 2.724949 2.673506 2.933970 2.902749 2.764292 2.687771 2.757122 2.838725 2.663827 2.773402 2.609459 2.549639 2.829706 2.789713 2.552462 2.587744 2.579713 2.658179 2.599424 2.702559 2.759891 2.661170 2.619846 2.679708 2.661937 2.854555 2.871299 2.820126 2.785288 2.792227 2.898183 2.717741 2.900259 3.034547 2.840481 2.860207 2.830305 2.742578 2.994154 2.846257 2.911777 3.036919 3.053189 3.076174 2.859759 2.841805 2.931027 2.909735 2.919854 3.509535 5.378265 5.452256 5.318267 5.408502 5.445215 5.440525 57.407810 57.406836 57.390518 57.390518 57.390178 57.389903 57.392968 57.392412 57.410231 57.413137 57.406655 57.408636 57.395380 57.395723 57.396657 57.394954 57.399497 57.401014 57.385228 57.386271 80.073425 105.842629 105.842579 105.841854 105.841850 105.840395 105.840311 1.276606353033D+03 PT14410.700S Thu May 4 17:09:16 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13220 0.85947 0.93876 0.88293 1.23198 0.96580 1.27643 0.38816 0.11387 0.43647 1.13220 0.85947 0.93880 0.88330 1.23172 0.96532 1.27712 0.38791 0.11315 0.43617 1.13220 0.85947 0.93881 0.88329 1.23165 0.96537 1.27712 0.38803 0.11322 0.43599 1.13220 0.85947 0.93877 0.88295 1.23212 0.96584 1.27622 0.38835 0.11397 0.43614 1.13215 0.85960 0.93123 0.88846 1.11811 1.38627 0.98335 0.33810 0.46772 0.14974 1.13215 0.85960 0.93124 0.88853 1.11811 1.38629 0.98322 0.33822 0.46765 0.14970 1.15942 0.83084 0.84465 0.75688 0.89284 1.13219 1.01503 0.06802 0.30951 0.24077 1.17423 0.81410 0.72905 0.69230 0.83901 0.95911 0.88159 0.04661 0.28269 0.13650 1.17423 0.81409 0.72912 0.69323 0.83997 0.95912 0.88229 0.04637 0.28221 0.13741 1.17433 0.81378 0.75343 0.39493 0.86992 0.92933 0.80775 -0.06398 -0.30504 0.06709 1.17432 0.81377 0.75413 0.38577 0.87313 0.92997 0.80999 -0.06683 -0.30823 0.06507 1.17421 0.81395 0.73997 0.55178 0.88710 0.93757 0.85743 0.20150 0.18212 0.27273 1.17422 0.81394 0.74189 0.55359 0.88697 0.94030 0.85175 0.20302 0.19522 0.27064 1.17422 0.81394 0.74190 0.55297 0.88703 0.94064 0.85172 0.20138 0.19513 0.26963 1.17421 0.81395 0.74002 0.55217 0.88710 0.93738 0.85732 0.20359 0.18212 0.27299 1.17433 0.81385 0.77425 0.25846 0.89944 0.82550 0.86001 0.06455 -0.09792 0.15617 1.17433 0.81384 0.77391 0.25920 0.89799 0.82639 0.86092 0.06596 -0.09873 0.15372 1.17433 0.81384 0.77393 0.25887 0.89757 0.82619 0.86156 0.06693 -0.09858 0.15337 1.17433 0.81385 0.77426 0.25863 0.89904 0.82526 0.86064 0.06458 -0.09806 0.15550 1.17420 0.81390 0.75670 0.31008 0.80218 0.94115 0.87576 0.04335 0.06376 0.13918 1.17420 0.81390 0.75673 0.31017 0.80224 0.94123 0.87559 0.04352 0.06407 0.13897 1.17427 0.81428 0.74870 0.67915 0.92844 0.78421 0.95517 0.17815 0.11696 0.18250 1.17427 0.81428 0.74874 0.67781 0.92742 0.78447 0.95575 0.17724 0.11646 0.18282 1.17427 0.81428 0.74874 0.67776 0.92800 0.78476 0.95486 0.17760 0.11667 0.18227 1.17427 0.81428 0.74870 0.67919 0.92909 0.78456 0.95418 0.17855 0.11717 0.18185 1.17431 0.81432 0.74849 0.66943 0.97905 0.97599 0.70482 0.22003 0.18587 0.05841 1.17431 0.81432 0.74850 0.66950 0.97903 0.97601 0.70476 0.22000 0.18586 0.05842 0.52021 0.26635 0.52256 0.29039 0.52242 0.28920 0.52016 0.26637 0.51126 0.23644 0.52054 0.22915 0.51944 0.22347 0.51945 0.22319 0.52057 0.22925 0.51657 0.23256 0.51686 0.25929 0.51677 0.25851 0.51740 0.26518 0.51676 0.25836 0.51645 0.23109 0.51670 0.25845 0.51746 0.26515 0.51646 0.23117 0.51680 0.25940 0.51678 0.25853 0.51657 0.23249 0.51784 0.25176 0.51862 0.25940 0.51880 0.26061 0.51783 0.25173 0.51880 0.26053 0.51861 0.25938 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.226084 -0.225155 -0.225148 -0.226035 -0.254746 -0.254724 -0.250158 -0.555186 -0.558041 0.558460 0.568900 -0.618366 -0.631529 -0.628559 -0.620856 0.271350 0.272471 0.271976 0.271974 0.079734 0.079392 -0.561829 -0.559273 -0.559228 -0.561830 -0.530723 -0.530701 0.213448 0.187051 0.188377 0.213478 0.252295 0.250313 0.257091 0.257366 0.250176 0.250865 0.223854 0.224716 0.217419 0.224881 0.252456 0.224853 0.217383 0.252368 0.223793 0.224693 0.250939 0.230402 0.221982 0.220589 0.230447 0.220666 0.222013 0.00000 -18.76305 -13.98700 -9.96050 -9.96048 -9.95970 -9.95970 -9.95218 -9.95216 -9.94783 -9.94778 -9.94671 -9.94670 -9.92829 -9.92828 -9.92454 -9.92451 -9.91235 -9.91232 -9.89777 -9.89775 -9.89387 -9.89385 -0.97073 -0.97072 -0.96363 -0.96363 -0.93367 -0.93365 -0.83164 -0.77393 -0.76681 -0.70569 -0.68805 -0.68312 -0.68287 -0.64358 -0.63905 -0.63820 -0.63216 -0.63129 -0.61343 -0.58639 -0.57365 -0.53385 -0.53349 -0.52610 -0.52079 -0.48331 -0.47213 -0.45681 -0.45616 -0.44652 -0.44505 -0.44061 -0.43938 -0.42167 -0.41550 -0.41549 -0.40817 -0.40809 -0.39934 -0.39706 -0.39213 -0.39019 -0.38645 -0.38485 -0.38444 -0.37547 -0.37536 -0.36846 -0.36617 -0.35863 -0.34926 -0.34218 -0.33468 -0.33066 -0.32834 -0.32826 -0.32179 -0.29506 -0.29477 -0.28887 -0.28581 -0.28095 -0.27943 -0.26695 -0.26473 -0.25430 -0.24842 -0.21482 -0.21452 -0.18909 -0.18874 -0.18135 -0.17410 -0.17231 -0.03174 -0.02404 -0.01629 -0.01604 0.02110 0.02761 0.04708 0.05747 0.06788 0.07091 0.07207 0.07682 0.08876 0.09018 0.09753 0.09762 0.10265 0.10354 0.11065 0.11571 0.12747 0.12821 0.13688 0.14097 0.14848 0.14972 0.15385 0.15606 0.16112 0.16651 0.16921 0.16964 0.17310 0.17353 0.17475 0.17561 0.18008 0.18270 0.18443 0.19218 0.19478 0.19577 0.20122 0.20335 0.21117 0.21497 0.21901 0.22172 0.22543 0.22744 0.23327 0.23507 0.24543 0.24632 0.24876 0.25356 0.26291 0.26348 0.26500 0.27219 0.27762 0.28248 0.28814 0.29309 0.29660 0.29714 0.29724 0.30588 0.30605 0.31190 0.31617 0.31660 0.32202 0.32813 0.32895 0.33545 0.33849 0.34635 0.35078 0.35569 0.36750 0.37667 0.38330 0.38868 0.39403 0.39662 0.40532 0.41684 0.41842 0.42578 0.42691 0.43050 0.43890 0.43942 0.44036 0.45360 0.46199 0.46338 0.46817 0.46852 0.48164 0.48187 0.48934 0.50412 0.51242 0.53849 0.54503 0.55143 0.57655 0.58195 0.60177 0.60262 0.61201 0.61747 0.62407 0.62868 0.66563 0.66793 0.68824 0.69640 0.70963 0.71903 0.73592 0.75847 0.75943 0.78291 0.78444 0.78764 0.79536 0.80863 0.81729 0.81982 0.82013 0.83333 0.83681 0.84298 0.85992 0.87043 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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 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13232 0.85937 0.94312 0.90694 1.14166 1.02160 1.26763 0.32354 0.22989 0.45174 1.13234 0.85933 0.94769 0.90139 1.12253 1.04629 1.25741 0.33089 0.21375 0.42886 1.13234 0.85933 0.94770 0.90139 1.12274 1.04466 1.25882 0.33122 0.21217 0.43006 1.13232 0.85937 0.94313 0.90695 1.14155 1.02339 1.26593 0.32312 0.23136 0.45058 1.13232 0.85942 0.94280 0.90783 1.10490 1.30939 1.01453 0.33144 0.42546 0.23445 1.13232 0.85942 0.94280 0.90787 1.10634 1.31019 1.01230 0.33289 0.42658 0.23184 1.15936 0.83101 0.83291 0.75978 0.89192 1.22075 0.93306 0.09597 0.48978 0.11272 1.17430 0.81417 0.72787 0.68494 0.82168 0.92415 0.89882 0.04909 0.23464 0.16930 1.17430 0.81417 0.72788 0.68475 0.82082 0.92422 0.89961 0.04873 0.23432 0.16962 1.17438 0.81389 0.75125 0.42881 0.89358 0.89201 0.80042 -0.14652 -0.25038 0.11940 1.17438 0.81389 0.75125 0.42903 0.89330 0.89135 0.80133 -0.14521 -0.24814 0.11635 1.17426 0.81402 0.73838 0.56822 0.89383 0.91562 0.84457 0.17736 0.23225 0.27946 1.17425 0.81397 0.73746 0.58373 0.91551 0.90258 0.83982 0.17950 0.15497 0.24462 1.17425 0.81397 0.73749 0.58357 0.91554 0.90315 0.83920 0.17844 0.15395 0.24614 1.17426 0.81402 0.73836 0.56822 0.89370 0.91514 0.84524 0.17725 0.23245 0.27851 1.17443 0.81388 0.77015 0.31841 0.95185 0.76260 0.82460 -0.07331 -0.00361 0.17595 1.17443 0.81388 0.77052 0.33604 0.80949 0.87115 0.85686 0.03245 -0.06574 0.15692 1.17443 0.81388 0.77051 0.33603 0.81014 0.87153 0.85586 0.03214 -0.06738 0.15881 1.17443 0.81388 0.77015 0.31846 0.95152 0.76298 0.82455 -0.07274 -0.00225 0.17411 1.17431 0.81395 0.75568 0.37043 0.80173 0.89310 0.87207 0.03870 0.06371 0.17638 1.17431 0.81395 0.75566 0.37044 0.80246 0.89285 0.87164 0.03969 0.06440 0.17458 1.17435 0.81430 0.74836 0.68487 0.80007 0.86445 0.96891 0.11245 0.16477 0.20064 1.17435 0.81431 0.74819 0.68623 0.97556 0.74455 0.91525 0.22769 0.08408 0.16600 1.17435 0.81431 0.74819 0.68624 0.97584 0.74313 0.91640 0.22789 0.08343 0.16645 1.17435 0.81430 0.74836 0.68488 0.79956 0.86486 0.96902 0.11216 0.16477 0.20099 1.17438 0.81431 0.74798 0.68795 0.97771 0.95719 0.69026 0.21165 0.18974 0.06812 1.17438 0.81431 0.74797 0.68798 0.97803 0.95808 0.68905 0.21181 0.19021 0.06753 0.51220 0.26468 0.51413 0.28994 0.51411 0.29005 0.51219 0.26456 0.50311 0.23701 0.51557 0.23646 0.51101 0.21383 0.51102 0.21412 0.51556 0.23651 0.51323 0.24403 0.51151 0.26170 0.51223 0.27391 0.51224 0.27278 0.51181 0.26802 0.51302 0.24089 0.51181 0.26802 0.51224 0.27278 0.51302 0.24089 0.51152 0.26181 0.51221 0.27376 0.51323 0.24403 0.51458 0.25675 0.51002 0.24294 0.51300 0.27566 0.51459 0.25678 0.51301 0.27561 0.51001 0.24302 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.277814 -0.240486 -0.240431 -0.277702 -0.262546 -0.262546 -0.327270 -0.498950 -0.498432 0.523145 0.522478 -0.637973 -0.546400 -0.545691 -0.637166 0.285046 0.244014 0.244047 0.284918 0.039948 0.040002 -0.533178 -0.536207 -0.536213 -0.533243 -0.519307 -0.519352 0.223117 0.195939 0.195843 0.223256 0.259875 0.247977 0.275157 0.274859 0.247928 0.242740 0.226798 0.213863 0.214983 0.220179 0.246088 0.220171 0.214984 0.246090 0.226678 0.214022 0.242738 0.228665 0.247035 0.211338 0.228639 0.211384 0.246962 0.00000 -9.57081131e-04 9.58944522e-01 -1.63110065e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0024 2.4374 -0.4146 2.4724 -201.0663 -130.2602 -150.0862 0.1254 0.2903 13.8002 -40.5954 30.2107 10.3847 0.1254 0.2903 13.8002 -0.0336 14.1150 -21.0023 -0.4774 168.9315 -38.3527 0.6763 -0.1177 5.8765 -0.5191 -20035.6500 -2775.0626 -1219.9384 -1.8499 53.3614 -8.1678 -506.3252 34.0049 -593.9453 -3036.0809 -2924.1029 -699.3486 173.3997 11.7130 -5.2668 0 -1282.6742218 4.254E-9 1.622E-5 -30.1816527,22.4609023,7.7207504,0.0932396,0.2157976,10.260078 C01 [X(C20H27N1O6)] -0.0009571 0.9589445 -0.1631101 @ -0.000023438 0.000010201 -0.000005739 -0.000006151 -0.000012346 -0.000029088 0.000007434 -0.000009513 -0.000032263 0.000006743 -0.000000913 0.000026520 0.000015263 0.000008543 0.000041456 -0.000000045 0.000024976 0.000038597 0.000014117 -0.000039951 0.000014150 0.000001343 0.000008881 0.000006493 -0.000017673 -0.000004768 0.000006799 0.000010170 0.000040081 -0.000006381 0.000004925 0.000050172 0.000002410 -0.000015627 0.000011191 -0.000001433 0.000020261 -0.000050624 -0.000007358 -0.000013087 -0.000042100 -0.000014226 0.000012180 0.000005782 -0.000013349 -0.000021871 0.000012135 0.000004788 0.000016622 -0.000004231 0.000028306 -0.000002137 0.000012195 0.000026071 -0.000013598 0.000026647 -0.000016649 -0.000010242 -0.000043528 -0.000013221 0.000002018 -0.000029458 -0.000003750 0.000028155 -0.000006536 0.000014806 -0.000020618 0.000015554 0.000031630 0.000019719 0.000015886 0.000031233 -0.000032598 -0.000003057 0.000016464 -0.000002051 -0.000004361 -0.000042353 0.000011961 -0.000020749 -0.000064601 -0.000001827 -0.000000351 0.000004438 -0.000006737 -0.000000221 0.000003664 0.000012185 0.000000379 0.000002717 -0.000007475 0.000004008 0.000002217 -0.000009223 0.000009052 -0.000010066 0.000001566 0.000005437 -0.000000151 -0.000018627 0.000006701 -0.000005486 0.000018003 0.000013553 -0.000000570 -0.000001712 0.000001652 0.000002889 -0.000004816 -0.000006218 -0.000005726 -0.000008995 0.000001789 -0.000005322 -0.000000611 0.000002455 -0.000006395 0.000004085 -0.000004250 -0.000009767 0.000004298 -0.000004673 -0.000005925 0.000009356 0.000000322 -0.000001179 -0.000002153 -0.000006034 -0.000005187 -0.000005210 -0.000002203 -0.000008752 -0.000008494 0.000000143 -0.000002069 0.000007361 -0.000000907 -0.000001971 0.000004462 0.000004049 -0.000002789 0.000002458 -0.000007380 -0.000006052 -0.000002168 0.000004302 0.000006871 0.000009893 -0.000006380 0.000005084 0.000004456 -0.000000619 0.000001296 0.000006594 0.000010482 0.000005567 -0.000003423 -0.000000688 0.000000366 0.000004976 0.000005495 0.000002982 350.21709999999973 AuxInfo=1/0/N:22,24,23,25,26,27,14,12,15,13,8,9,10,11,16,18,17,19,20,21,7,1,3,2,4,5,6/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16,17,18)(19,20)(22,23,24,25)(26,27)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:54OOOOOONCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s11;s10;s11;s1s14;s2s15;s3s12;s4s13;s5s16s18;s6s17s19;s1;s2;s3;s4;s5;s6;s8;s8;s9;s9;s7;s12;s13;s14;s15;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000037063 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C20H27NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 350.21709999999973 0 1 AuxInfo=1/0/N:22,24,23,25,26,27,14,12,15,13,8,9,10,11,16,18,17,19,20,21,7,1,3,2,4,5,6/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16,17,18)(19,20)(22,23,24,25)(26,27)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:54OOOOOONCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s11;s10;s11;s1s14;s2s15;s3s12;s4s13;s5s16s18;s6s17s19;s1;s2;s3;s4;s5;s6;s8;s8;s9;s9;s7;s12;s13;s14;s15;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28426.inp" -scrdir="/scratch/" chk=000037063-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 000037063 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 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000120 0.000035 0.079010 0.023577 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.336736e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2404.9099515200 324 756 324 101 101 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 54 54 54 1.00e+00 60 F C20H27NO6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.21709999999973 AuxInfo=1/0/N:22,24,23,25,26,27,14,12,15,13,8,9,10,11,16,18,17,19,20,21,7,1,3,2,4,5,6/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16,17,18)(19,20)(22,23,24,25)(26,27)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:54OOOOOONCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s11;s10;s11;s1s14;s2s15;s3s12;s4s13;s5s16s18;s6s17s19;s1;s2;s3;s4;s5;s6;s8;s8;s9;s9;s7;s12;s13;s14;s15;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3280688 0.0669603 0.0578022 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= 23436 NPrTT= 118989 LenC2= 17752 LenP2D= 52837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 3.16D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 300 300 301 301 301 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1282.32531911580 -1282.42426954687 -0.098950431073 -1282.62831172630 -0.204042179434 -1282.65506311150 -0.026751385197 -1282.67171160413 -0.016648492628 -1282.67416246426 -0.002450860129 -1282.67423545794 -0.000072993680 -1282.67424867395 -0.000013216015 -1282.67424524748 0.000003426473 -1282.67428477481 -0.000039527328 -1282.67428017227 0.000004602538 -1282.67428559668 -0.000005424405 -1282.67428573696 -0.000000140280 -1282.67428573796 -0.000000001007 -1282.67428573807 -0.000000000104 -1282.67428573806 0.000000000006 -1282.67428574 16 1.276605844364e+03 -7.806625160200e+03 2.842435078579e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338014 IEndB= 338014 NGot= 939524096 MDV= 939308023 LenX= 939308023 LenY= 939202606 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523228 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= 620000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.25D-14 1.00D-09 XBig12= 5.43D+02 9.35D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.25D-14 1.00D-09 XBig12= 2.26D+02 2.14D+00. 162 vectors produced by pass 2 Test12= 2.25D-14 1.00D-09 XBig12= 1.05D+00 7.40D-02. 162 vectors produced by pass 3 Test12= 2.25D-14 1.00D-09 XBig12= 6.26D-04 1.77D-03. 97 vectors produced by pass 4 Test12= 2.25D-14 1.00D-09 XBig12= 4.32D-08 1.76D-05. 8 vectors produced by pass 5 Test12= 2.25D-14 1.00D-09 XBig12= 3.82D-12 1.38D-07. 3 vectors produced by pass 6 Test12= 2.25D-14 1.00D-09 XBig12= 2.72D-15 5.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 756 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 333.350 -0.175 299.083 -0.210 1.201 156.542 532.980 -0.333 546.036 -0.466 0.434 257.350 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8282.299S Thu May 4 17:44:07 2017 -18.79203 -18.79201 -18.78582 -18.78582 -18.76312 -18.76307 -13.98700 -9.96050 -9.96048 -9.95970 -9.95969 -9.95218 -9.95217 -9.94784 -9.94779 -9.94672 -9.94671 -9.92829 -9.92828 -9.92454 -9.92450 -9.91235 -9.91232 -9.89777 -9.89775 -9.89387 -9.89385 -0.97073 -0.97072 -0.96364 -0.96364 -0.93368 -0.93365 -0.83164 -0.77393 -0.76681 -0.70570 -0.68805 -0.68313 -0.68288 -0.64358 -0.63905 -0.63820 -0.63216 -0.63129 -0.61343 -0.58639 -0.57365 -0.53386 -0.53349 -0.52610 -0.52079 -0.48332 -0.47214 -0.45681 -0.45616 -0.44653 -0.44505 -0.44061 -0.43939 -0.42167 -0.41551 -0.41549 -0.40818 -0.40810 -0.39934 -0.39706 -0.39213 -0.39019 -0.38646 -0.38485 -0.38444 -0.37547 -0.37536 -0.36846 -0.36617 -0.35863 -0.34926 -0.34218 -0.33468 -0.33066 -0.32835 -0.32826 -0.32179 -0.29506 -0.29478 -0.28887 -0.28581 -0.28095 -0.27944 -0.26696 -0.26474 -0.25430 -0.24843 -0.21483 -0.21453 -0.18909 -0.18874 -0.18136 -0.17411 -0.17231 -0.03173 -0.02404 -0.01630 -0.01604 0.02108 0.02759 0.04706 0.05746 0.06789 0.07091 0.07207 0.07683 0.08876 0.09018 0.09753 0.09763 0.10264 0.10353 0.11065 0.11571 0.12746 0.12821 0.13688 0.14097 0.14847 0.14971 0.15382 0.15605 0.16113 0.16649 0.16920 0.16963 0.17311 0.17352 0.17475 0.17560 0.18008 0.18270 0.18443 0.19219 0.19480 0.19577 0.20121 0.20334 0.21116 0.21495 0.21901 0.22171 0.22545 0.22745 0.23327 0.23506 0.24543 0.24629 0.24873 0.25354 0.26291 0.26348 0.26499 0.27214 0.27761 0.28247 0.28812 0.29308 0.29659 0.29710 0.29724 0.30587 0.30603 0.31188 0.31621 0.31662 0.32202 0.32813 0.32892 0.33545 0.33849 0.34636 0.35076 0.35565 0.36748 0.37666 0.38329 0.38868 0.39402 0.39661 0.40533 0.41686 0.41840 0.42578 0.42684 0.43050 0.43891 0.43938 0.44033 0.45352 0.46201 0.46335 0.46825 0.46852 0.48160 0.48189 0.48935 0.50409 0.51235 0.53846 0.54505 0.55148 0.57653 0.58194 0.60177 0.60262 0.61204 0.61745 0.62410 0.62868 0.66561 0.66792 0.68823 0.69638 0.70963 0.71904 0.73592 0.75846 0.75941 0.78290 0.78443 0.78765 0.79537 0.80864 0.81727 0.81982 0.82014 0.83334 0.83680 0.84298 0.85991 0.87042 0.88242 0.88670 0.90465 0.90916 0.91406 0.92511 0.95370 0.95863 0.96083 0.97768 0.98112 0.99406 1.00657 1.01432 1.02762 1.03163 1.04878 1.05125 1.05575 1.05846 1.06143 1.06672 1.07244 1.08224 1.08498 1.08703 1.08931 1.11342 1.11524 1.12861 1.13145 1.14137 1.14343 1.15054 1.16386 1.16637 1.18854 1.19167 1.19793 1.20535 1.21895 1.22167 1.23050 1.27594 1.27634 1.29210 1.35746 1.36319 1.38608 1.40381 1.44618 1.55527 1.76035 1.76093 1.76215 1.76453 1.82903 1.83446 22.28373 22.33647 22.50955 22.51508 22.51994 22.52141 22.53756 22.53808 22.55547 22.56577 22.60095 22.60445 22.61505 22.66150 22.70375 22.70524 22.71623 22.73418 22.80313 22.82038 31.50429 41.55019 41.55097 41.57309 41.57313 41.57926 41.58070 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.277862 -0.240409 -0.240359 -0.277753 -0.262495 -0.262470 -0.327247 -0.499046 -0.498507 0.523115 0.522417 -0.638198 -0.546379 -0.545685 -0.637388 0.285125 0.244198 0.244212 0.284999 0.039828 0.039844 -0.533206 -0.536224 -0.536237 -0.533261 -0.519284 -0.519339 0.223154 0.195964 0.195867 0.223292 0.259884 0.248021 0.275183 0.274890 0.247974 0.242741 0.226809 0.213876 0.214984 0.220188 0.246086 0.220182 0.214987 0.246091 0.226686 0.214034 0.242737 0.228669 0.247019 0.211326 0.228643 0.211381 0.246946 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 N C C C C C C C C C C C C C C C C C C C C -0.277862 -0.240409 -0.240359 -0.277753 -0.262495 -0.262470 -0.067363 -0.079928 -0.079348 0.523115 0.522417 -0.390177 -0.271196 -0.270795 -0.389414 0.285125 0.244198 0.244212 0.284999 0.039828 0.039844 0.150220 0.145034 0.145023 0.150195 0.167730 0.167630 0.00000 5.30492072e-04 -7.91977150e-01 5.65059566e-01 3.33349840e+02 -1.75249806e-01 2.99082977e+02 -2.10448393e-01 1.20095995e+00 1.56542477e+02 -4.2325 -0.0005 0.0005 0.0007 3.2605 5.0316 9.9552 12.1104 20.2179 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.5760 11.7726 20.1850 44.1029 59.2104 60.0723 73.6880 77.3979 80.4969 100.0916 103.4411 104.2294 120.8534 126.9916 139.6673 155.4690 156.5722 184.5013 186.6070 193.6367 196.2104 197.3297 201.8088 223.4343 229.1075 237.3270 247.1605 259.2063 273.4901 284.5813 284.6968 301.1319 322.1679 350.6887 351.5213 365.3125 387.9131 423.3407 457.4613 474.3843 482.4109 516.4426 517.6372 560.5770 589.4460 589.7266 590.2439 617.7211 627.4727 651.3647 668.9979 714.9011 726.4539 740.2261 765.5327 767.8935 834.9283 836.8085 850.9141 863.1034 866.6585 868.8948 938.2195 953.5381 954.3586 956.5459 965.6407 986.0019 1007.6167 1018.7136 1081.9139 1086.5849 1090.1064 1109.5028 1109.7630 1110.3959 1110.4335 1112.9231 1113.9188 1125.6072 1138.7308 1146.1340 1152.3272 1153.5633 1156.4742 1156.9380 1159.0091 1160.6781 1182.6581 1203.2737 1204.4427 1223.1163 1223.6380 1253.3971 1300.5153 1312.2713 1316.5333 1362.9374 1386.5160 1392.1646 1408.5144 1413.2044 1422.7137 1423.1555 1442.1568 1443.0494 1444.1865 1447.5356 1447.7536 1456.8891 1457.1650 1463.8738 1465.0310 1466.9149 1466.9859 1467.5136 1470.4408 1472.2381 1474.0817 1474.3359 1479.5985 1479.7366 1486.4483 1490.7956 1493.0366 1594.1823 1595.6334 1597.6663 1599.5449 2856.4198 2863.0946 2954.4908 2954.6199 2956.4942 2957.1875 2962.0501 2962.3411 2970.6411 2970.8306 3040.8050 3040.8510 3044.5165 3044.7539 3071.6410 3071.9329 3119.0691 3119.2126 3121.3422 3121.7149 3122.5826 3122.6458 3147.1935 3147.2739 3167.5945 3168.1572 3441.9296 4.3891 4.8682 5.1534 3.8978 3.1208 3.3511 3.5561 2.4747 2.4955 3.0076 3.4935 3.6416 3.3334 2.6883 3.6814 1.2622 1.2500 3.2337 2.9848 1.7206 2.4355 1.7980 2.2972 3.0378 2.9818 4.9209 1.5347 1.4419 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