Gaussian 09 GINC-KIMIK2080 CBGUSER 000253346 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 424.5007999999997 0 1 AuxInfo=1/0/N:27,28,25,26,23,24,21,22,9,10,11,12,13,14,19,20,17,18,15,16,7,8,5,6,1,2,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:48SSSSNNN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s5;s6s9;s6s10;s1s5;s2s6;s1s3s7;s2s4s8;s3;s4;s7s17;s8s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8527.inp" -scrdir="/scratch/" chk=000253346.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000253346 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 32 32 32 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 13 15 14 16 15 17 16 18 9 10 13 11 12 14 15 19 16 20 11 29 30 12 31 32 33 34 35 36 37 38 39 40 19 21 20 22 23 24 25 41 26 42 27 43 28 44 27 45 28 46 47 48 1.854 1.7309 1.854 1.7309 1.796 1.7475 1.796 1.7475 1.4986 1.4986 1.4677 1.4986 1.4986 1.4677 1.306 1.4234 1.306 1.4234 1.5419 1.1122 1.1126 1.5419 1.1126 1.1122 1.1122 1.1126 1.1126 1.1122 1.1089 1.1089 1.1089 1.1089 1.4231 1.3902 1.4231 1.3902 1.4031 1.4031 1.3966 1.0885 1.3966 1.0885 1.3935 1.0887 1.3935 1.0887 1.4075 1.0892 1.4075 1.0892 1.0902 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 15 16 9 9 10 11 11 12 15 16 5 5 5 11 11 29 5 5 5 12 12 31 6 6 6 9 9 33 6 6 6 10 10 35 1 1 1 5 5 37 2 2 2 6 6 39 1 1 3 2 2 4 3 3 19 4 4 20 7 7 17 8 8 18 17 17 25 18 18 26 19 19 27 20 20 28 21 21 27 22 22 28 23 23 25 24 24 26 1 2 3 4 5 5 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 16 17 18 10 13 13 12 14 14 19 20 11 29 30 29 30 30 12 31 32 31 32 32 9 33 34 33 34 34 10 35 36 35 36 36 5 37 38 37 38 38 6 39 40 39 40 40 3 7 7 4 8 8 19 21 21 20 22 22 17 23 23 18 24 24 25 41 41 26 42 42 27 43 43 28 44 44 27 45 45 28 46 46 25 47 47 26 48 48 102.1659 102.1659 89.7416 89.7416 110.7594 112.9604 112.9605 110.7594 112.9603 112.9604 111.6555 111.6554 109.0354 108.646 112.556 109.1532 109.7117 107.6765 109.0331 112.5566 108.6471 109.7117 109.154 107.6766 109.0355 108.646 112.556 109.1532 109.7117 107.6765 109.0331 112.5566 108.6471 109.7117 109.1539 107.6766 98.9753 109.4228 109.4227 115.7875 115.7867 107.029 98.9753 109.4228 109.4226 115.7876 115.7865 107.0291 119.7377 125.7531 114.5092 119.7377 125.7531 114.5092 109.4396 129.0822 121.4782 109.4396 129.0822 121.4782 114.6542 125.2424 120.1034 114.6542 125.2424 120.1034 117.8984 121.2156 120.886 117.8984 121.2155 120.8861 118.1178 120.0967 121.7854 118.1178 120.0968 121.7854 121.0706 119.6402 119.2892 121.0706 119.6402 119.2891 121.3316 119.5314 119.137 121.3316 119.5314 119.137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 15 15 15 13 13 16 16 16 14 14 17 17 15 15 18 18 16 16 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 12 12 12 14 14 14 11 11 11 14 14 14 11 11 11 12 12 12 19 19 15 15 20 20 16 16 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 3 3 21 21 3 3 19 19 4 4 22 22 4 4 20 20 7 7 17 17 8 8 18 18 17 17 41 41 18 18 42 42 19 19 43 43 20 20 44 44 21 21 45 45 22 22 46 46 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 13 13 13 15 15 14 14 14 16 16 15 15 17 17 16 16 18 18 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 15 15 19 19 16 16 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 5 37 38 3 7 6 39 40 4 8 1 7 19 21 2 8 20 22 11 29 30 11 29 30 12 31 32 12 31 32 1 37 38 1 37 38 9 33 34 9 33 34 10 35 36 10 35 36 2 39 40 2 39 40 1 3 17 23 2 4 18 24 6 33 34 6 33 34 6 33 34 6 35 36 6 35 36 6 35 36 7 23 7 23 25 41 25 41 8 24 8 24 26 42 26 42 27 43 27 43 28 44 28 44 27 45 27 45 28 46 28 46 25 47 25 47 26 48 26 48 23 47 23 47 24 48 24 48 179.9908 58.4776 -58.4969 179.9945 -0.0044 179.9893 58.4759 -58.4987 179.9945 -0.0045 -180.0 -0.001 0.0009 -179.9993 180.0 -0.0009 0.0008 -179.9994 -60.016 -178.8792 61.9665 172.129 53.2658 -65.8885 60.0207 -61.9604 178.8842 -172.1243 65.8945 -53.2608 -116.6442 0.1125 126.5996 116.6611 -126.5822 -0.0951 -60.016 -178.8793 61.9665 172.1291 53.2658 -65.8884 60.0207 -61.9605 178.8841 -172.1244 65.8943 -53.261 -116.6412 0.1156 126.6027 116.6642 -126.579 -0.0919 179.9997 0.0008 -0.0001 179.9995 179.9998 0.0007 -0.0001 179.9996 58.9539 177.5 -64.7326 177.5 -63.9538 53.8135 -64.7326 53.8136 171.5809 -58.9637 64.722 -177.5101 64.7219 -171.5924 -53.8246 -177.5102 -53.8245 63.9433 -0.0006 179.9998 179.9996 -0.0001 -179.9999 0.0004 -0.0002 -179.9998 -0.0005 179.9997 179.9996 -0.0002 -179.9999 0.0004 -0.0001 -179.9998 -179.9993 0.0004 0.0003 180.0 -179.9993 0.0002 0.0004 179.9999 0.0002 -179.9998 179.9998 -0.0002 0.0001 -179.9998 179.9998 -0.0001 -0.0003 179.9998 -180.0 0.0001 -0.0004 179.9997 -179.9999 0.0002 0.0001 -180.0 -180.0 0.0 0.0001 -180.0 -179.9999 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 280 288 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 48 48 48 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= 25200 NPrTT= 123900 LenC2= 15836 LenP2D= 46586. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 6.85D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00230 0.00458 0.00522 0.00569 0.00796 0.00796 0.00979 0.01285 0.01285 0.01421 0.01422 0.01536 0.01537 0.01580 0.01822 0.01822 0.01840 0.01840 0.02025 0.02025 0.02046 0.02046 0.02079 0.02079 0.02083 0.02083 0.02122 0.02122 0.02147 0.02147 0.02178 0.02178 0.02554 0.02580 0.03963 0.04376 0.04484 0.05302 0.05620 0.05973 0.05973 0.05994 0.06133 0.06146 0.07888 0.08026 0.08658 0.08974 0.09009 0.09029 0.09261 0.09983 0.12032 0.12212 0.12632 0.13993 0.13993 0.15782 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16010 0.16695 0.21414 0.22000 0.22005 0.22160 0.22251 0.22289 0.22342 0.22541 0.22596 0.23041 0.24503 0.24549 0.24857 0.25000 0.25000 0.25000 0.25000 0.25061 0.25793 0.26166 0.26292 0.27210 0.27501 0.28608 0.29601 0.30314 0.30642 0.30898 0.32286 0.32321 0.32322 0.32322 0.32369 0.32370 0.32371 0.32418 0.32433 0.32521 0.32700 0.32718 0.32719 0.32720 0.33408 0.34791 0.34805 0.34905 0.34912 0.34948 0.34967 0.34985 0.34997 0.35542 0.36016 0.37854 0.37954 0.41062 0.41284 0.42137 0.42150 0.43285 0.43570 0.45448 0.45472 0.45685 0.45991 0.46484 0.47037 0.48924 0.62816 0.63704 RFO step: Lambda=-7.60645353D-07. 1 2 3 0.00162077 0.00000217 0.00000000 0.00000179 0.00000168 0.00000168 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 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 4.03193 3.36705 4.03193 3.36705 3.53392 3.43213 3.53392 3.43213 2.80027 2.80027 2.62720 2.80028 2.80026 2.62720 2.49355 2.66495 2.49355 2.66495 2.94323 2.08517 2.09160 2.94323 2.09160 2.08518 2.08517 2.09160 2.09161 2.08517 2.07232 2.07233 2.07232 2.07233 2.71168 2.65982 2.71168 2.65982 2.67378 2.67378 2.67285 2.06785 2.67285 2.06785 2.66372 2.06767 2.66372 2.06767 2.68389 2.06977 2.68389 2.06977 2.06984 2.06984 1.69362 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2.62777 2.49351 2.66483 2.49351 2.66483 2.94341 2.08514 2.09159 2.94341 2.09160 2.08515 2.08514 2.09159 2.09160 2.08515 2.07236 2.07236 2.07236 2.07236 2.71174 2.65984 2.71174 2.65984 2.67378 2.67378 2.67289 2.06784 2.67289 2.06784 2.66377 2.06767 2.66377 2.06767 2.68387 2.06977 2.68387 2.06977 2.06985 2.06985 1.69378 1.69378 1.51350 1.51350 1.98161 2.10210 2.10215 1.98161 2.10212 2.10213 1.96166 1.96166 1.93532 1.90481 1.89731 1.92135 1.91019 1.89421 1.93532 1.89731 1.90485 1.91014 1.92139 1.89419 1.93534 1.90482 1.89731 1.92136 1.91011 1.89425 1.93530 1.89731 1.90484 1.91022 1.92138 1.89415 1.98195 1.73862 1.73885 2.00430 2.00409 1.96078 1.98195 1.73871 1.73876 2.00421 2.00417 1.96078 2.08035 2.19471 2.00812 2.08035 2.19471 2.00812 1.92589 2.23561 2.12169 1.92589 2.23561 2.12169 2.01561 2.18207 2.08550 2.01561 2.18207 2.08550 2.06218 2.11832 2.10268 2.06218 2.11832 2.10268 2.07849 2.08136 2.12334 2.07849 2.08136 2.12334 2.10901 2.08290 2.09128 2.10901 2.08290 2.09128 2.10951 2.08754 2.08614 2.10951 2.08754 2.08614 3.13725 0.99764 -1.00643 -3.14072 0.00061 3.13982 1.00025 -1.00381 3.14142 0.00019 3.14154 0.00018 -0.00015 3.14154 -3.14156 -0.00030 0.00022 -3.14144 -0.94907 -3.06846 1.15160 1.73476 -0.38463 -2.44775 0.94913 -1.15148 3.06858 -1.73469 2.44789 0.38477 -1.32601 0.65915 2.97186 1.32633 -2.97169 -0.65898 -0.94908 -3.06851 1.15150 1.73474 -0.38468 -2.44786 0.94912 -1.15157 3.06854 -1.73470 2.44779 0.38472 -1.32616 0.65906 2.97177 1.32618 -2.97179 -0.65908 -3.14149 -0.00015 0.00003 -3.14150 3.14153 0.00029 -0.00011 3.14142 0.92337 3.03305 -1.16959 3.03301 -1.14050 0.94006 -1.16963 0.94005 3.02060 -0.92347 1.16953 -3.03315 1.16950 -3.02069 -0.94018 -3.03318 -0.94018 1.14033 0.00011 -3.14155 -3.14157 -0.00004 3.14151 -0.00007 0.00002 -3.14156 -0.00012 3.14153 3.14154 0.00000 -3.14153 0.00003 -0.00001 3.14154 3.14155 -0.00002 0.00003 -3.14154 -3.14152 0.00004 0.00001 3.14157 0.00001 3.14159 3.14159 -0.00001 0.00001 3.14158 -3.14155 0.00002 -0.00001 -3.14159 3.14157 -0.00001 -0.00002 3.14159 -3.14157 0.00003 -0.00001 3.14157 3.14159 -0.00002 0.00001 3.14159 -3.14156 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000220 0.000037 0.004498 0.001622 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.050199e-06 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 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 13 15 14 16 15 17 16 18 9 10 13 11 12 14 15 19 16 20 11 29 30 12 31 32 33 34 35 36 37 38 39 40 19 21 20 22 23 24 25 41 26 42 27 43 28 44 27 45 28 46 47 48 2.1336 1.7818 2.1336 1.7818 1.8701 1.8162 1.8701 1.8162 1.4818 1.4818 1.3903 1.4818 1.4818 1.3903 1.3195 1.4102 1.3195 1.4102 1.5575 1.1034 1.1068 1.5575 1.1068 1.1034 1.1034 1.1068 1.1068 1.1034 1.0966 1.0966 1.0966 1.0966 1.435 1.4075 1.435 1.4075 1.4149 1.4149 1.4144 1.0943 1.4144 1.0943 1.4096 1.0942 1.4096 1.0942 1.4203 1.0953 1.4203 1.0953 1.0953 1.0953 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 14 15 16 9 9 10 11 11 12 15 16 5 5 5 11 11 29 5 5 5 12 12 31 6 6 6 9 9 33 6 6 6 10 10 35 1 1 1 5 5 37 2 2 2 6 6 39 1 1 3 2 2 4 3 3 19 4 4 20 7 7 17 8 8 18 17 17 25 18 18 26 19 19 27 20 20 28 21 21 27 22 22 28 23 23 25 24 24 26 1 2 3 4 5 5 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 16 17 18 10 13 13 12 14 14 19 20 11 29 30 29 30 30 12 31 32 31 32 32 9 33 34 33 34 34 10 35 36 35 36 36 5 37 38 37 38 38 6 39 40 39 40 40 3 7 7 4 8 8 19 21 21 20 22 22 17 23 23 18 24 24 25 41 41 26 42 42 27 43 43 28 44 44 27 45 45 28 46 46 25 47 47 26 48 48 97.037 97.037 86.7217 86.7217 113.5462 120.4691 120.4724 113.5462 120.4707 120.4708 112.3802 112.3801 110.8574 109.123 108.6944 110.1364 109.4588 108.5228 110.8575 108.6947 109.1249 109.4555 110.138 108.5221 110.8584 109.1236 108.6946 110.137 109.4541 108.525 110.8565 108.6944 109.1242 109.4602 110.1374 108.5199 113.5652 99.5932 99.6048 114.8502 114.8391 112.347 113.5652 99.5981 99.6 114.8452 114.844 112.347 119.1991 125.7269 115.074 119.1991 125.7269 115.074 110.3356 128.0987 121.5657 110.3356 128.0987 121.5657 115.4885 125.0219 119.4896 115.4885 125.0219 119.4896 118.1526 121.3718 120.4756 118.1526 121.3718 120.4756 119.0884 119.2496 121.662 119.0884 119.2496 121.662 120.8377 119.3397 119.8226 120.8377 119.3397 119.8226 120.8661 119.6077 119.5262 120.8661 119.6077 119.5262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 15 15 15 13 13 16 16 16 14 14 17 17 15 15 18 18 16 16 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 12 12 12 14 14 14 11 11 11 14 14 14 11 11 11 12 12 12 19 19 15 15 20 20 16 16 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 3 3 21 21 3 3 19 19 4 4 22 22 4 4 20 20 7 7 17 17 8 8 18 18 17 17 41 41 18 18 42 42 19 19 43 43 20 20 44 44 21 21 45 45 22 22 46 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 13 13 13 15 15 14 14 14 16 16 15 15 17 17 16 16 18 18 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 15 15 19 19 16 16 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 5 37 38 3 7 6 39 40 4 8 1 7 19 21 2 8 20 22 11 29 30 11 29 30 12 31 32 12 31 32 1 37 38 1 37 38 9 33 34 9 33 34 10 35 36 10 35 36 2 39 40 2 39 40 1 3 17 23 2 4 18 24 6 33 34 6 33 34 6 33 34 6 35 36 6 35 36 6 35 36 7 23 7 23 25 41 25 41 8 24 8 24 26 42 26 42 27 43 27 43 28 44 28 44 27 45 27 45 28 46 28 46 25 47 25 47 26 48 26 48 23 47 23 47 24 48 24 179.7648 57.1694 -57.6457 -179.9618 0.043 179.9245 57.3319 -57.4832 179.9978 -0.0115 179.9984 -0.0059 0.0038 180.0034 -180.001 0.0073 -0.0059 -180.0017 -54.4318 -175.8997 65.9174 99.4892 -21.9787 -140.1616 54.4346 -65.9107 175.9059 -99.4855 140.1692 21.9859 -76.0526 37.6737 170.2137 76.0691 -170.2046 -37.6646 -54.4324 -175.9022 65.9117 99.4881 -21.9817 -140.1678 54.4341 -65.9163 175.9036 -99.4862 140.1633 21.9832 -76.0605 37.6687 170.2087 76.0611 -170.2097 -37.6697 -179.9984 0.0062 -0.0031 -180.0027 180.0026 -0.0063 0.0014 180.0026 52.9374 173.8097 -66.954 173.8078 -65.3199 53.9164 -66.9561 53.9161 173.1525 -52.9423 66.9517 -173.8143 66.9495 -173.1565 -53.9225 -173.8162 -53.9222 65.3117 -0.0015 -180.0019 -180.0011 -0.0015 180.0006 -0.0005 0.0002 -180.0009 0.0042 180.003 180.0002 -0.0009 -180.0039 -0.0034 0.0008 180.0013 180.0014 0.0012 0.0018 -179.9984 -180.0007 -0.0011 0.0006 180.0002 0.0008 179.9993 180.0019 0.0004 -0.0003 180.0001 -180.0008 -0.0004 -0.0008 -179.9999 179.9994 0.0003 -0.0001 179.9997 -179.9997 0.0001 -0.0005 179.9986 180.001 0.0001 0.0 180.0002 -180.0004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 424.5007999999997 AuxInfo=1/0/N:27,28,25,26,23,24,21,22,9,10,11,12,13,14,19,20,17,18,15,16,7,8,5,6,1,2,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:48SSSSNNN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s5;s6s9;s6s10;s1s5;s2s6;s1s3s7;s2s4s8;s3;s4;s7s17;s8s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.773280 0.000000 3.050505 10.820671 0.000000 10.820670 3.050504 13.869430 0.000000 2.537780 5.283701 5.556651 8.333670 0.000000 5.283698 2.537781 8.333668 5.556651 2.879539 0.000000 2.709806 9.529938 2.622469 12.540098 4.401495 7.261095 0.000000 9.529931 2.709805 12.540090 2.622469 7.261093 4.401493 11.657681 0.000000 3.606510 4.629752 6.519915 7.609106 1.498638 2.476045 5.270770 6.663133 0.000000 3.606690 4.629860 6.520188 7.609331 1.498630 2.476001 5.271068 6.663366 2.466557 0.000000 4.629775 3.606478 7.609143 6.519869 2.476045 1.498637 6.663157 5.270740 1.541928 2.908855 0.000000 4.629832 3.606723 7.609290 6.520234 2.476001 1.498630 6.663345 5.271093 2.908856 1.541925 2.466556 0.000000 1.853956 6.568073 4.521506 9.596944 1.467706 4.284446 2.981177 8.684935 2.473085 2.473079 3.805193 3.805155 0.000000 6.568068 1.853956 9.596940 4.521505 4.284445 1.467706 8.684936 2.981175 3.805193 3.805155 2.473084 2.473078 5.720972 0.000000 1.730866 9.261786 1.796021 12.309325 3.982673 6.844618 1.305980 11.171827 4.956557 4.956831 6.182685 6.182834 2.790265 8.194130 0.000000 9.261783 1.730866 12.309323 1.796021 6.844618 3.982673 11.171832 1.305981 6.182657 6.182863 4.956520 4.956866 8.194133 2.790265 10.822625 0.000000 4.191673 11.719542 1.747496 14.759155 6.460287 9.333614 2.396073 13.671698 7.363131 7.363452 8.643882 8.644086 5.169579 10.693268 2.500226 13.304859 0.000000 11.719537 4.191673 14.759150 1.747497 9.333614 6.460287 13.671702 2.396073 8.643847 8.644121 7.363088 7.363491 10.693270 5.169577 13.304858 2.500225 15.792770 0.000000 3.939552 10.946692 2.595041 13.949357 5.820231 8.683831 1.423393 13.079099 6.662967 6.663289 8.060387 8.060604 4.404530 10.104604 2.259116 12.593617 1.423091 15.093667 0.000000 10.946684 3.939551 13.949347 2.595042 8.683829 5.820230 13.079099 1.423393 8.060359 8.060629 6.662932 6.663319 10.104603 4.404528 12.593612 2.259116 15.093662 1.423091 14.500905 0.000000 5.560885 13.106125 2.837190 16.143511 7.850323 10.723817 3.697254 15.058650 8.734652 8.734989 10.020647 10.020870 6.549198 12.081171 3.887050 14.694810 1.390226 17.182986 2.454398 16.480167 0.000000 13.106121 5.560885 16.143506 2.837191 10.723818 7.850323 15.058656 3.697255 10.020610 10.020909 8.734608 8.735031 12.081174 6.549197 14.694809 3.887050 17.182987 1.390226 16.480173 2.454399 18.573204 0.000000 5.200057 11.713011 3.940191 14.651920 6.795775 9.590960 2.509910 13.988363 7.546363 7.546697 9.016740 9.016985 5.332768 11.043076 3.597153 13.403296 2.448855 15.897553 1.403109 15.401059 2.852917 17.273279 0.000000 11.712999 5.200055 14.651906 3.940191 9.590955 6.795772 13.988359 2.509909 9.016714 9.017004 7.546332 7.546719 11.043072 5.332765 13.403287 3.597152 15.897543 2.448855 15.401054 1.403108 17.273267 2.852917 16.372118 0.000000 6.490228 13.733063 4.075002 16.735683 8.575927 11.450215 4.204405 15.836090 9.404013 9.404366 10.784122 10.784374 7.181915 12.856629 4.761296 15.375395 2.387520 17.874944 2.786887 17.259182 1.396618 19.262387 2.441874 18.126453 0.000000 13.733055 6.490227 16.735673 4.075003 11.450213 8.575925 15.836091 4.204405 10.784088 10.784406 9.403972 9.404402 12.856629 7.181913 15.375390 4.761295 17.874940 2.387520 17.259184 2.786887 19.262382 1.396617 18.126459 2.441875 20.025385 0.000000 6.338122 13.094659 4.502409 16.041785 8.116772 10.940464 3.744440 15.341439 8.879362 8.879713 10.334974 10.335235 6.664312 12.384730 4.644773 14.779060 2.773618 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15.083579 4.231907 10.052300 10.054389 9.449200 9.451486 12.140165 7.230856 14.564828 4.818994 17.096072 2.420798 16.491920 2.826138 18.499633 1.414409 17.396051 2.461336 19.292067 0.000000 6.429338 12.235877 4.607655 15.233016 8.011675 10.412138 3.763168 14.614848 8.881727 8.888883 9.679811 9.686330 6.634835 11.746475 4.692154 13.988292 2.806620 16.510324 2.434766 16.011695 2.465185 17.902289 1.409581 17.000763 1.420252 18.774956 0.000000 12.235903 6.429337 15.233030 4.607655 10.412150 8.011681 14.614860 3.763168 9.681988 9.684173 8.884094 8.886535 11.746490 6.634834 13.988309 4.692154 16.510331 2.806619 16.011702 2.434766 17.902292 2.465185 17.000766 1.409581 18.774956 1.420252 18.353428 0.000000 3.649358 4.640956 6.356917 7.523761 2.117711 3.452418 4.955200 6.851811 1.103424 3.418797 2.196947 3.911165 2.588351 4.370979 4.755360 6.232051 7.022487 8.652192 6.256302 8.177778 8.364245 10.014292 7.065505 9.207753 8.965003 10.853518 8.391863 10.492179 0.000000 4.697079 2.959595 7.696993 5.810566 2.114785 2.810079 6.174223 5.419201 1.106827 2.771331 2.190751 3.354818 3.305131 3.293342 6.006453 4.621176 8.393020 7.052315 7.545306 6.714550 9.769890 8.414852 8.295328 7.867667 10.339290 9.343024 9.678876 9.102132 1.794040 0.000000 4.697276 2.959406 7.701004 5.811841 2.114787 2.809934 6.178608 5.420808 2.771281 1.106829 3.354686 2.190708 3.305194 3.293161 6.009769 4.622309 8.398572 7.054151 7.550887 6.716490 9.776168 8.416872 8.301671 7.869855 10.346230 9.345289 9.685841 9.104468 3.770346 2.603754 0.000000 3.649874 4.640825 6.364856 7.525396 2.117736 3.452411 4.964031 6.853993 3.418822 1.103428 3.911197 2.196972 2.588470 4.370920 4.762186 6.233495 7.033248 8.654696 6.267177 8.180475 8.376131 10.017117 7.077502 9.210920 8.977942 10.856776 8.404815 10.495589 4.223527 3.770371 1.794038 0.000000 4.640773 3.649600 7.521311 6.359816 3.452412 2.117725 6.849766 4.958028 2.196957 3.911157 1.103425 3.418805 4.370949 2.588408 6.230243 4.757731 8.649147 7.026233 8.175024 6.259898 10.010811 8.368406 9.204779 7.069374 10.849863 8.969419 10.488753 8.396138 2.572886 2.491352 4.147662 4.945492 0.000000 2.959350 4.697173 5.808567 7.698468 2.809970 2.114791 5.417523 6.175654 2.190688 3.354719 1.106826 2.771287 3.293212 3.305175 4.619603 6.007619 7.049952 8.394977 6.712404 7.547183 8.412241 9.772115 7.865437 8.297414 9.340340 10.341694 9.099619 9.681216 2.491267 3.099567 4.048008 4.147760 1.794065 0.000000 2.959663 4.697179 5.813834 7.699543 2.810043 2.114781 5.422483 6.177192 3.354784 2.190771 2.771322 1.106831 3.293297 3.305150 4.623879 6.008614 7.056504 8.396636 6.718628 7.549031 8.419470 9.773968 7.872076 8.299609 9.347960 10.343854 9.106969 9.683527 4.147740 4.048152 3.099602 2.491430 3.770368 2.603751 0.000000 4.641018 3.649633 7.527833 6.361971 3.452416 2.117722 6.856028 4.961215 3.911206 2.196961 3.418814 1.103426 4.370952 2.588414 6.235297 4.759825 8.657720 7.029519 8.183211 6.263597 10.020573 8.371989 9.213873 7.073649 10.860403 8.973545 10.498990 8.400558 4.945488 4.147841 2.491344 2.572865 4.223528 3.770346 1.794012 0.000000 2.556307 6.176582 4.752885 9.181018 2.101618 4.670652 2.756324 8.588675 2.717096 3.449561 3.800440 4.354308 1.096627 5.867737 2.940636 7.915558 5.042193 10.422828 4.076511 9.963868 6.377092 11.810165 4.820392 11.016384 6.853616 12.692999 6.190658 12.332688 2.351081 3.498335 4.120996 3.636332 4.589463 3.642463 4.244037 5.362635 0.000000 2.556490 6.176412 4.757439 9.181487 2.101492 4.670469 2.763233 8.589274 3.449462 2.716926 4.354191 3.800220 1.096628 5.867547 2.945373 7.915915 5.048703 10.423595 4.083795 9.964675 6.383876 11.811072 4.828107 11.017367 6.861013 12.694061 6.198357 12.333785 3.636234 4.120873 3.498255 2.350961 5.362535 4.243859 3.642334 4.589223 1.821996 0.000000 6.176470 2.556384 9.180101 4.754531 4.670561 2.101561 8.587895 2.758534 3.800353 4.354221 2.717021 3.449511 5.867646 1.096626 7.914881 2.942265 10.421671 5.044450 9.962816 4.078919 11.808825 6.379459 11.015227 4.822889 12.691575 6.856140 12.331346 6.193205 4.589379 3.642469 4.243846 5.362561 2.351025 3.498328 4.120929 3.636287 6.386948 6.641557 0.000000 6.176538 2.556414 9.182394 4.755789 4.670556 2.101549 8.590041 2.761018 4.354274 3.800303 3.449513 2.717002 5.867639 1.096628 7.916586 2.943740 10.424729 5.046439 9.965705 4.081381 11.812384 6.381501 11.018497 4.825603 12.695453 6.858482 12.335094 6.195801 5.362607 4.244045 3.642322 4.589305 3.636279 4.120940 3.498265 2.351018 6.641719 6.386726 1.821996 0.000000 6.183206 12.846860 3.137100 15.989206 8.749549 10.405080 4.592697 14.794701 9.478418 9.484874 9.745203 9.751426 7.423309 11.794742 4.561677 14.460310 2.186805 16.967812 3.477960 16.199602 1.094258 18.373692 3.962686 16.956735 2.183547 19.025486 3.457259 18.360735 9.058256 10.491841 10.498005 9.069851 10.517319 8.867425 8.874655 10.527122 7.192343 7.198682 12.283374 12.286983 0.000000 12.846881 6.183206 15.989216 3.137100 10.405091 8.749555 14.794710 4.592697 9.747461 9.749188 9.480734 9.482576 11.794756 7.423309 14.460322 4.561677 16.967816 2.186804 16.199606 3.477960 18.373692 1.094258 16.956735 3.962686 19.025482 2.183547 18.360731 3.457259 10.520898 8.870089 8.872004 10.523566 9.062407 10.494071 10.495799 9.065718 12.284757 12.285628 7.194602 7.196416 19.007629 0.000000 5.488511 10.473090 4.843537 13.363077 6.346127 9.004582 2.766106 12.994624 7.260094 7.266452 8.286482 8.292014 5.049058 10.259823 4.047357 12.250057 3.451120 14.741579 2.170725 14.364779 3.962524 16.112852 1.094166 15.445781 3.461531 17.067234 2.191634 16.757136 6.811509 7.920419 7.926616 6.823084 9.102536 7.908440 7.914602 9.111107 4.557702 4.565321 10.880971 10.884057 5.056776 16.500141 0.000000 10.473113 5.488511 13.363087 4.843537 9.004591 6.346132 12.994634 2.766106 8.288213 8.290299 7.262064 7.264499 10.259837 5.049057 12.250070 4.047358 14.741583 3.451120 14.364783 2.170725 16.112852 3.962524 15.445781 1.094166 17.067230 3.461531 16.757133 2.191634 9.105216 7.910434 7.912616 9.108446 6.815085 7.922381 7.924678 6.819522 10.882029 10.883026 4.560074 4.562942 16.500141 5.056776 15.308862 0.000000 7.655248 13.946557 5.068867 17.018753 9.715716 11.843169 5.327001 16.168933 10.532731 10.540197 11.120772 11.127790 8.326124 13.218646 5.878716 15.658399 3.414761 18.189650 3.921354 17.577870 2.172168 19.593539 3.448515 18.470967 1.095273 20.380688 2.182649 19.852968 10.032451 11.426072 11.433359 10.045869 11.907649 10.390055 10.398002 11.918799 7.938530 7.945942 13.762275 13.766427 2.506081 20.120751 4.363144 18.127983 0.000000 13.946584 7.655248 17.018769 5.068867 11.843181 9.715723 16.168948 5.327001 11.123209 11.125377 10.535299 10.537651 13.218663 8.326123 15.658417 5.878716 18.189659 3.414761 17.577880 3.921354 19.593545 2.172168 18.470973 3.448515 20.380690 1.095273 19.852970 2.182648 11.911534 10.392864 10.395208 11.914943 10.037055 11.428609 11.430852 10.041284 13.763802 13.764937 7.941072 7.943391 20.120757 2.506081 18.127989 4.363144 21.469986 0.000000 7.396775 12.935419 5.701865 15.866575 8.750668 11.269856 4.667109 15.393424 9.628862 9.636263 10.527950 10.534674 7.401233 12.578026 5.696618 14.704469 3.901842 17.211267 3.428234 16.778970 3.450763 18.591542 2.170764 17.812490 2.179476 19.512818 1.095314 19.147656 9.118248 10.357737 10.365038 9.131602 11.324882 10.008442 10.015939 11.335520 6.913344 6.921085 13.174399 13.178336 4.353322 19.002678 2.525152 17.612851 2.504746 20.581903 0.000000 12.935446 7.396775 15.866591 5.701865 11.269868 8.750674 15.393439 4.667109 10.530165 10.532480 9.631278 9.633867 12.578044 7.401231 14.704488 5.696617 17.211277 3.901842 16.778980 3.428234 18.591548 3.450763 17.812496 2.170764 19.512821 2.179476 19.147658 1.095314 11.328391 10.010971 10.013422 11.332039 9.122597 10.360161 10.362643 9.127271 13.175789 13.176982 6.915875 6.918545 19.002685 4.353322 17.612857 2.525152 20.581903 2.504746 19.970394 0.000000 0.6734294 0.0327166 0.0315985 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= 280 280 282 285 287 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 25200 NPrTT= 123900 LenC2= 16381 LenP2D= 47974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 7.45D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 277 282 283 286 291 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -2583.14512874506 -2582.81766555867 0.327463186393 -2583.51068056198 -0.693015003314 -2583.55572112809 -0.045040566111 -2583.66288804836 -0.107166920270 -2583.67048415980 -0.007596111440 -2583.67179868331 -0.001314523501 -2583.67185355783 -0.000054874524 -2583.67186510721 -0.000011549381 -2583.67171331315 0.000151794060 -2583.67171604277 -0.000002729622 -2583.67171490941 0.000001133360 -2583.67171732081 -0.000002411396 -2583.67171743362 -0.000000112808 -2583.67171743739 -0.000000003778 -2583.67171743770 -0.000000000307 -2583.67171743778 -0.000000000080 -2583.67171743777 0.000000000012 -2583.67171744 18 2.575753344790e+03 -1.174785328756e+04 3.759054922246e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 394582 IEndB= 394582 NGot= 402653184 MDV= 402399499 LenX= 402399499 LenY= 402275154 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. -6.67714390e-07 -1.25368927e-04 4.51617050e-07 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 16 16 16 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010728501 0.000023387 -0.025905816 0.010728763 -0.000025464 0.025905950 -0.004215744 0.000041623 -0.046642226 0.004215134 -0.000043908 0.046641782 -0.011061848 -0.000030741 0.028491779 0.011061827 0.000025307 -0.028491687 0.012800136 -0.000017928 0.022190888 -0.012800035 0.000022726 -0.022190639 0.001227313 0.002512033 -0.010629887 0.001221238 -0.002491695 -0.010632164 -0.001227271 0.002493108 0.010634636 -0.001221245 -0.002511687 0.010627937 -0.003633601 0.000004461 0.006828315 0.003633680 0.000015489 -0.006828132 0.014839558 -0.000004610 0.006911673 -0.014839623 0.000007279 -0.006912030 0.000490052 -0.000013521 0.014536891 -0.000490093 0.000013464 -0.014536653 -0.017692506 -0.000008376 0.005826110 0.017692870 0.000002927 -0.005825334 0.006033418 0.000011019 -0.010289391 -0.006032604 -0.000008359 0.010290244 -0.005998222 -0.000004681 0.004159257 0.005996729 0.000003397 -0.004159973 0.010550065 0.000000549 0.001745276 -0.010551148 0.000003404 -0.001746003 0.008703563 -0.000006360 0.008678790 -0.008702231 0.000009204 -0.008679168 -0.001446630 -0.003988933 0.000237590 -0.000930364 -0.002201413 0.001099524 -0.000931678 0.002198352 0.001100262 -0.001442713 0.003984502 0.000241426 0.001447064 -0.003988799 -0.000245150 0.000931003 -0.002199097 -0.001104194 0.000931078 0.002200731 -0.001095996 0.001442369 0.003984833 -0.000234006 -0.003498520 -0.001356070 -0.003444648 -0.003498253 0.001354224 -0.003437482 0.003498644 -0.001361268 0.003442680 0.003497915 0.001349025 0.003439250 0.002270985 0.000003367 -0.003344589 -0.002271001 -0.000003004 0.003344400 -0.002040835 -0.000002972 0.002674945 0.002040824 0.000002311 -0.002674750 0.004052476 0.000001486 -0.000866744 -0.004052109 -0.000000155 0.000866851 0.002112300 -0.000002237 0.002928149 -0.002112230 0.000003070 -0.002927941 0.046642226 0.009367778 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2583.71759773146 -2583.71767146430 -0.000073732840 -2583.71766645698 0.000005007323 -2583.71767457529 -0.000008118314 -2583.71767517513 -0.000000599835 -2583.71767522970 -0.000000054573 -2583.71767523978 -0.000000010083 -2583.71767524031 -0.000000000522 -2583.71767524034 -0.000000000036 -2583.71767524037 -0.000000000028 -2583.71767524 10 2.574537346022e+03 -1.181651815688e+04 3.794123640922e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 394582 IEndB= 394582 NGot= 402653184 MDV= 402399499 LenX= 402399499 LenY= 402275154 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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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.113839 -88.113839 -88.085556 -88.085556 -14.047440 -14.047436 -14.006755 -14.006755 -9.986403 -9.986403 -9.973962 -9.973962 -9.955394 -9.955353 -9.955326 -9.955288 -9.944962 -9.944962 -9.942063 -9.942063 -9.917549 -9.917549 -9.911311 -9.911311 -9.910642 -9.910642 -9.909735 -9.909735 -7.714897 -7.714897 -7.686722 -7.686720 -5.736907 -5.736907 -5.732948 -5.732948 -5.725646 -5.725646 -5.709891 -5.709890 -5.703864 -5.703863 -5.697545 -5.697545 -0.911341 -0.889506 -0.889296 -0.875965 -0.777618 -0.777540 -0.729517 -0.729382 -0.728830 -0.721241 -0.709015 -0.694913 -0.672207 -0.670913 -0.657894 -0.641404 -0.628446 -0.623827 -0.578686 -0.553219 -0.553032 -0.541752 -0.541388 -0.529037 -0.504185 -0.502259 -0.478467 -0.467318 -0.462325 -0.444541 -0.441380 -0.437549 -0.436649 -0.436537 -0.432740 -0.422315 -0.414377 -0.407372 -0.393427 -0.393195 -0.391878 -0.387223 -0.378068 -0.374973 -0.363630 -0.362008 -0.359577 -0.353627 -0.353268 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2.663305 2.945639 2.747329 2.847556 2.984698 2.630599 2.683477 2.950775 2.673483 2.640575 2.642490 2.788999 2.931635 2.727534 2.709074 2.682895 2.789775 3.532035 3.135031 2.835819 3.432383 2.940558 3.536144 4.125086 4.190307 13.839451 13.839331 13.889132 13.888860 13.840053 13.840236 13.871529 13.870456 13.874309 13.873782 13.880105 13.884321 29.753583 29.756871 29.834806 29.833422 57.409213 57.409223 57.403031 57.401373 57.401327 57.384683 57.407066 57.408989 57.413583 57.400558 57.404779 57.404865 57.382595 57.387993 57.394525 57.394500 57.396684 57.396683 57.382032 57.382033 80.070764 80.072015 80.068970 80.069116 495.204705 495.212292 495.377842 495.378793 2.574537346022D+03 PT9084.200S 2018-02-15T05:46:21.000+01:00 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 S S S S N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.372883 0.372883 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AuxInfo=1/0/N:27,28,25,26,23,24,21,22,9,10,11,12,13,14,19,20,17,18,15,16,7,8,5,6,1,2,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:48SSSSNNN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s5;s6s9;s6s10;s1s5;s2s6;s1s3s7;s2s4s8;s3;s4;s7s17;s8s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000253346 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H20N4S4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 424.5007999999997 0 1 AuxInfo=1/0/N:27,28,25,26,23,24,21,22,9,10,11,12,13,14,19,20,17,18,15,16,7,8,5,6,1,2,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:48SSSSNNN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s5;s6s9;s6s10;s1s5;s2s6;s1s3s7;s2s4s8;s3;s4;s7s17;s8s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9419.inp" -scrdir="/scratch/" chk=000253346-Freq.chk nprocshared=4 mem=3GB #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 000253346 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 32 32 32 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000439 0.000093 0.032634 0.009783 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.773557e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2864.1394890434 352 800 352 116 116 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 48 48 48 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 0 424.5007999999997 AuxInfo=1/0/N:27,28,25,26,23,24,21,22,9,10,11,12,13,14,19,20,17,18,15,16,7,8,5,6,1,2,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:48SSSSNNN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s5;s6s9;s6s10;s1s5;s2s6;s1s3s7;s2s4s8;s3;s4;s7s17;s8s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.727355 0.000000 3.150063 9.877088 0.000000 9.877100 3.150063 13.026982 0.000000 2.976043 4.236364 5.964411 7.311089 0.000000 4.236370 2.976043 7.311084 5.964416 2.889631 0.000000 2.767953 8.619634 2.707361 11.698391 4.389991 6.650869 0.000000 8.619649 2.767952 11.698392 2.707362 6.650873 4.389995 10.893212 0.000000 3.635900 3.700567 6.633013 6.715920 1.481841 2.503036 5.282825 5.972812 0.000000 3.636141 3.700500 6.637422 6.717034 1.481838 2.502996 5.287650 5.974295 2.479139 0.000000 3.700444 3.636017 6.714322 6.634625 2.503016 1.481845 5.971437 5.284372 1.557491 2.927767 0.000000 3.700633 3.636020 6.718622 6.635822 2.503014 1.481833 5.975661 5.286115 2.927795 1.557490 2.479138 0.000000 2.133604 5.626055 4.774625 8.696573 1.390253 3.977226 3.001912 7.993489 2.493579 2.493616 3.412340 3.412342 0.000000 5.626062 2.133602 8.696568 4.774624 3.977224 1.390253 7.993482 3.001910 3.412366 3.412311 2.493602 2.493593 5.210785 0.000000 1.781767 8.289651 1.870071 11.428841 4.208617 5.977202 1.319528 10.337037 4.993643 4.997408 5.345704 5.349171 2.942520 7.360852 0.000000 8.289662 1.781767 11.428838 1.870072 5.977205 4.208621 10.337033 1.319527 5.346933 5.347948 4.994952 4.996108 7.360856 2.942518 9.926168 0.000000 4.277023 10.787937 1.816202 13.913888 6.627796 8.502426 2.406143 12.867994 7.414146 7.420084 7.827686 7.833257 5.276158 9.888491 2.531266 12.445918 0.000000 10.787956 4.277023 13.913895 1.816204 8.502435 6.627802 12.868000 2.406143 7.829653 7.831307 7.416217 7.418030 9.888502 5.276157 12.445927 2.531266 14.969556 0.000000 3.994625 10.027461 2.677517 13.098102 5.794704 8.029624 1.410232 12.297177 6.660696 6.666656 7.329424 7.334792 4.404879 9.383583 2.268687 11.747159 1.434961 14.278061 0.000000 10.027481 3.994625 13.098110 2.677518 8.029632 5.794709 12.297183 1.410233 7.331224 7.333008 6.662671 6.664699 9.383595 4.404878 11.747169 2.268687 14.278061 1.434961 13.702433 0.000000 5.666490 12.192813 2.904187 15.315409 8.020519 9.899067 3.719238 14.270364 8.799177 8.805764 9.213590 9.219826 6.658101 11.286767 3.936145 13.853381 1.407517 16.377046 2.480883 15.680195 0.000000 12.192835 5.666490 15.315420 2.904188 9.899078 8.020525 14.270373 3.719238 9.215801 9.217634 8.801487 8.803473 11.286781 6.658100 13.853394 3.936145 16.377050 1.407517 15.680198 2.480882 17.784542 0.000000 5.259402 10.842333 4.030389 13.827355 6.627999 9.101296 2.506178 13.252879 7.521183 7.527773 8.379017 8.384888 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4.244037 5.362635 0.000000 2.556490 6.176412 4.757439 9.181487 2.101492 4.670469 2.763233 8.589274 3.449462 2.716927 4.354191 3.800220 1.096627 5.867548 2.945373 7.915915 5.048702 10.423595 4.083795 9.964675 6.383876 11.811072 4.828107 11.017368 6.861013 12.694061 6.198357 12.333786 3.636234 4.120872 3.498255 2.350962 5.362536 4.243859 3.642334 4.589223 1.821996 0.000000 6.176470 2.556384 9.180101 4.754531 4.670561 2.101561 8.587895 2.758535 3.800353 4.354221 2.717020 3.449511 5.867646 1.096627 7.914881 2.942265 10.421670 5.044450 9.962816 4.078920 11.808825 6.379460 11.015226 4.822890 12.691575 6.856140 12.331346 6.193206 4.589378 3.642469 4.243846 5.362560 2.351025 3.498327 4.120929 3.636287 6.386948 6.641557 0.000000 6.176537 2.556414 9.182393 4.755790 4.670556 2.101548 8.590041 2.761019 4.354275 3.800303 3.449512 2.717002 5.867639 1.096628 7.916586 2.943741 10.424729 5.046439 9.965705 4.081381 11.812384 6.381502 11.018497 4.825604 12.695452 6.858482 12.335094 6.195802 5.362607 4.244045 3.642322 4.589304 3.636279 4.120940 3.498264 2.351018 6.641719 6.386727 1.821996 0.000000 6.183206 12.846860 3.137100 15.989206 8.749549 10.405081 4.592697 14.794702 9.478418 9.484874 9.745204 9.751426 7.423310 11.794743 4.561677 14.460310 2.186805 16.967812 3.477961 16.199603 1.094258 18.373692 3.962686 16.956735 2.183548 19.025486 3.457260 18.360735 9.058256 10.491841 10.498005 9.069851 10.517319 8.867426 8.874655 10.527122 7.192343 7.198683 12.283374 12.286983 0.000000 12.846882 6.183207 15.989216 3.137101 10.405092 8.749556 14.794711 4.592697 9.747461 9.749188 9.480734 9.482577 11.794757 7.423309 14.460322 4.561678 16.967816 2.186805 16.199606 3.477960 18.373692 1.094258 16.956735 3.962687 19.025483 2.183548 18.360732 3.457260 10.520899 8.870090 8.872005 10.523567 9.062408 10.494072 10.495800 9.065718 12.284757 12.285628 7.194603 7.196417 19.007630 0.000000 5.488511 10.473090 4.843537 13.363076 6.346127 9.004582 2.766106 12.994625 7.260094 7.266452 8.286482 8.292014 5.049058 10.259824 4.047358 12.250057 3.451120 14.741579 2.170725 14.364779 3.962524 16.112853 1.094166 15.445782 3.461531 17.067234 2.191634 16.757137 6.811509 7.920419 7.926616 6.823084 9.102536 7.908440 7.914602 9.111107 4.557702 4.565321 10.880970 10.884057 5.056777 16.500141 0.000000 10.473112 5.488510 13.363087 4.843537 9.004591 6.346131 12.994633 2.766106 8.288213 8.290298 7.262063 7.264499 10.259837 5.049056 12.250069 4.047357 14.741582 3.451120 14.364782 2.170725 16.112852 3.962524 15.445781 1.094166 17.067230 3.461531 16.757133 2.191635 9.105215 7.910434 7.912616 9.108446 6.815085 7.922380 7.924677 6.819522 10.882029 10.883026 4.560074 4.562942 16.500141 5.056777 15.308862 0.000000 7.655248 13.946557 5.068867 17.018753 9.715716 11.843169 5.327000 16.168933 10.532731 10.540197 11.120773 11.127790 8.326123 13.218646 5.878717 15.658399 3.414762 18.189650 3.921354 17.577870 2.172168 19.593539 3.448515 18.470968 1.095274 20.380687 2.182648 19.852968 10.032452 11.426072 11.433359 10.045869 11.907649 10.390055 10.398002 11.918799 7.938529 7.945942 13.762275 13.766427 2.506081 20.120752 4.363144 18.127983 0.000000 13.946583 7.655247 17.018769 5.068867 11.843181 9.715722 16.168948 5.327000 11.123208 11.125376 10.535298 10.537651 13.218663 8.326122 15.658417 5.878716 18.189659 3.414761 17.577879 3.921353 19.593544 2.172168 18.470973 3.448514 20.380689 1.095273 19.852970 2.182647 11.911534 10.392864 10.395208 11.914942 10.037055 11.428608 11.430851 10.041284 13.763802 13.764936 7.941072 7.943391 20.120757 2.506081 18.127989 4.363144 21.469986 0.000000 7.396775 12.935418 5.701865 15.866574 8.750667 11.269856 4.667108 15.393424 9.628861 9.636263 10.527949 10.534673 7.401232 12.578026 5.696617 14.704469 3.901842 17.211266 3.428234 16.778970 3.450763 18.591542 2.170764 17.812490 2.179475 19.512818 1.095313 19.147656 9.118248 10.357737 10.365038 9.131602 11.324882 10.008441 10.015938 11.335520 6.913343 6.921084 13.174399 13.178336 4.353323 19.002678 2.525152 17.612850 2.504746 20.581902 0.000000 12.935447 7.396775 15.866592 5.701866 11.269869 8.750674 15.393440 4.667109 10.530165 10.532480 9.631278 9.633868 12.578044 7.401231 14.704488 5.696617 17.211276 3.901841 16.778980 3.428234 18.591549 3.450763 17.812496 2.170764 19.512821 2.179475 19.147659 1.095313 11.328391 10.010971 10.013422 11.332039 9.122598 10.360162 10.362643 9.127271 13.175790 13.176983 6.915876 6.918545 19.002685 4.353323 17.612857 2.525153 20.581903 2.504744 19.970393 0.000000 C20H20N4S4 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 0 424.5007999999997 AuxInfo=1/0/N:27,28,25,26,23,24,21,22,9,10,11,12,13,14,19,20,17,18,15,16,7,8,5,6,1,2,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:48SSSSNNN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s5;s6s9;s6s10;s1s5;s2s6;s1s3s7;s2s4s8;s3;s4;s7s17;s8s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6734294 0.0327166 0.0315985 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= 25200 NPrTT= 123900 LenC2= 16381 LenP2D= 47974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 7.45D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 277 278 285 286 291 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -2583.22643861959 -2582.76043194021 0.466006679375 -2583.55097500869 -0.790543068475 -2583.58805641628 -0.037081407596 -2583.70664948717 -0.118593070886 -2583.71535054533 -0.008701058160 -2583.71707980176 -0.001729256430 -2583.71716281887 -0.000083017118 -2583.71718690429 -0.000024085411 -2583.71769976992 -0.000512865636 -2583.71770156072 -0.000001790798 -2583.71770137623 0.000000184492 -2583.71770442694 -0.000003050709 -2583.71770479651 -0.000000369571 -2583.71770480672 -0.000000010210 -2583.71770480739 -0.000000000668 -2583.71770480744 -0.000000000049 -2583.71770481 17 2.574537146070e+03 -1.181651792670e+04 3.794123586783e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 395158 IEndB= 395158 NGot= 402653184 MDV= 402398923 LenX= 402398923 LenY= 402274578 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652348 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= 540000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.74D-14 1.00D-09 XBig12= 1.31D+03 1.80D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.74D-14 1.00D-09 XBig12= 3.86D+02 3.00D+00. 144 vectors produced by pass 2 Test12= 2.74D-14 1.00D-09 XBig12= 2.72D+00 1.31D-01. 144 vectors produced by pass 3 Test12= 2.74D-14 1.00D-09 XBig12= 3.00D-03 5.76D-03. 115 vectors produced by pass 4 Test12= 2.74D-14 1.00D-09 XBig12= 9.55D-07 8.74D-05. 22 vectors produced by pass 5 Test12= 2.74D-14 1.00D-09 XBig12= 7.60D-11 8.37D-07. 2 vectors produced by pass 6 Test12= 2.74D-14 1.00D-09 XBig12= 6.00D-15 6.72D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 715 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 666.847 12.304 299.401 -0.129 0.023 146.477 1006.816 6.925 760.004 -0.306 0.073 232.124 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7507.400S 2018-02-15T06:17:49.000+01:00 -88.11384 -88.11384 -88.08556 -88.08556 -14.04745 -14.04744 -14.00676 -14.00676 -9.98640 -9.98640 -9.97397 -9.97396 -9.95539 -9.95535 -9.95533 -9.95529 -9.94496 -9.94496 -9.94206 -9.94206 -9.91755 -9.91755 -9.91131 -9.91131 -9.91064 -9.91064 -9.90973 -9.90973 -7.71490 -7.71490 -7.68672 -7.68672 -5.73691 -5.73691 -5.73295 -5.73295 -5.72565 -5.72565 -5.70989 -5.70989 -5.70387 -5.70386 -5.69755 -5.69755 -0.91134 -0.88951 -0.88930 -0.87596 -0.77762 -0.77754 -0.72952 -0.72938 -0.72883 -0.72124 -0.70902 -0.69491 -0.67221 -0.67091 -0.65789 -0.64141 -0.62845 -0.62383 -0.57868 -0.55322 -0.55303 -0.54175 -0.54139 -0.52904 -0.50419 -0.50226 -0.47847 -0.46732 -0.46232 -0.44454 -0.44138 -0.43755 -0.43665 -0.43654 -0.43274 -0.42232 -0.41438 -0.40737 -0.39342 -0.39319 -0.39188 -0.38722 -0.37807 -0.37497 -0.36363 -0.36201 -0.35958 -0.35363 -0.35327 -0.34167 -0.33987 -0.33965 -0.32845 -0.32746 -0.31722 -0.31240 -0.31195 -0.30232 -0.30153 -0.29599 -0.26642 -0.26641 -0.24404 -0.24373 -0.23309 -0.23285 -0.22050 -0.20943 -0.20942 -0.19136 -0.19088 -0.19068 -0.06184 -0.06144 -0.04616 -0.04526 -0.03888 -0.03888 -0.02625 -0.02512 -0.00491 -0.00476 0.01272 0.01437 0.05503 0.06236 0.07254 0.07763 0.08462 0.09226 0.09454 0.10013 0.10284 0.10305 0.10352 0.11210 0.11675 0.11701 0.12247 0.12342 0.13093 0.13164 0.13845 0.14117 0.14123 0.14780 0.14814 0.15674 0.16905 0.17273 0.17494 0.17580 0.18622 0.19421 0.20700 0.21245 0.21326 0.21382 0.22212 0.22738 0.22761 0.23315 0.23773 0.26051 0.26102 0.26827 0.26942 0.27034 0.27220 0.28466 0.29311 0.29693 0.29830 0.29960 0.30489 0.31048 0.31913 0.31962 0.32778 0.33144 0.33145 0.33154 0.33215 0.33217 0.33653 0.35080 0.35088 0.35610 0.35856 0.35940 0.35945 0.36066 0.37647 0.37697 0.38026 0.38174 0.39232 0.39329 0.39489 0.40308 0.40315 0.40592 0.40805 0.41667 0.41951 0.41982 0.42149 0.42502 0.42551 0.43565 0.43999 0.44027 0.44453 0.45229 0.45578 0.48816 0.49172 0.49602 0.49610 0.50170 0.50468 0.53215 0.53956 0.54013 0.55687 0.55763 0.58009 0.58910 0.59099 0.59768 0.60493 0.60839 0.60969 0.61285 0.61456 0.61948 0.62084 0.63727 0.64239 0.66217 0.66479 0.66577 0.67445 0.67601 0.69563 0.69891 0.71494 0.72040 0.72109 0.75374 0.77268 0.80082 0.80495 0.80899 0.82339 0.83715 0.84864 0.86543 0.88363 0.89014 0.90251 0.90433 0.91737 0.92089 0.92847 0.93950 0.94169 0.96828 0.97395 0.97672 0.98369 0.98953 0.99313 0.99635 1.00515 1.01161 1.01815 1.07045 1.08069 1.08555 1.08715 1.09558 1.11558 1.13666 1.13683 1.13688 1.14240 1.15947 1.19212 1.19230 1.20338 1.21057 1.21878 1.27254 1.27312 1.27747 1.33961 1.36077 1.43560 1.43826 1.44786 1.45906 1.49403 1.50392 5.09356 5.09389 5.11400 5.11409 5.15104 5.15433 5.16631 5.16949 5.21762 5.21806 5.30358 5.30430 7.40074 7.40625 7.52889 7.52973 22.29200 22.29249 22.43184 22.45031 22.45066 22.49082 22.53139 22.53353 22.53431 22.54017 22.56954 22.56962 22.60533 22.62637 22.64180 22.64200 22.66188 22.66189 22.76885 22.76887 31.45408 31.48367 31.55478 31.55547 191.65010 191.65665 191.80241 191.80295 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 S S S S N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.105238 0.105239 0.271299 0.271297 -0.020260 -0.020260 0.004737 0.004739 -0.385277 -0.385306 -0.385307 -0.385277 -0.533694 -0.533693 -0.501967 -0.501967 -0.357694 -0.357693 0.368550 0.368550 -0.273476 -0.273476 -0.341566 -0.341566 -0.242804 -0.242804 -0.212118 -0.212117 0.227447 0.256304 0.256275 0.227426 0.227427 0.256340 0.256239 0.227446 0.291954 0.291708 0.291879 0.291783 0.244362 0.244362 0.250565 0.250565 0.229138 0.229138 0.229159 0.229159 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S S S S N N N N C C C C C C C C C C C C C C C C C C C C 0.105238 0.105239 0.271299 0.271297 -0.020260 -0.020260 0.004737 0.004739 0.098474 0.098396 0.098460 0.098408 0.049968 0.049968 -0.501967 -0.501967 -0.357694 -0.357693 0.368550 0.368550 -0.029113 -0.029114 -0.091002 -0.091001 -0.013667 -0.013667 0.017042 0.017042 0.00000 -1.23698788e-05 -1.52178596e-06 1.27260908e-04 6.66846743e+02 1.23035063e+01 2.99400513e+02 -1.28799308e-01 2.34826529e-02 1.46476737e+02 -4.2233 -3.3306 0.0019 0.0022 0.0024 4.5628 8.6002 13.6922 15.1115 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -4.2229 10.0671 15.1114 15.5840 34.0982 45.9167 48.8737 60.6230 72.9106 93.9449 106.5023 126.1512 155.8410 184.7903 184.7933 189.1260 209.7986 215.1821 229.5241 286.9124 286.9778 329.3858 360.2787 361.5307 367.5067 374.0561 407.8171 411.7058 428.0899 428.9160 428.9558 439.3515 458.4540 480.9209 485.0188 487.7330 511.5439 511.5786 518.8046 576.0518 580.6363 580.6404 581.3563 601.8943 604.4717 612.0335 677.2208 677.2383 730.8005 730.8104 758.5992 763.9459 763.9934 781.9012 825.5328 838.8624 839.0341 846.7309 859.9999 860.0031 876.1380 899.7520 903.1282 914.6905 941.4358 941.4436 974.3178 980.6215 980.6219 1009.0445 1017.1991 1017.2503 1039.5828 1039.6066 1050.7397 1082.0391 1087.6204 1088.5514 1117.8442 1117.8453 1163.2821 1167.8172 1168.0102 1175.1513 1187.3403 1202.0106 1203.6980 1222.6127 1224.3849 1226.4621 1271.8838 1271.9031 1300.5771 1314.6403 1330.4026 1346.6190 1347.8269 1352.8388 1374.0378 1374.0571 1408.6913 1414.8895 1430.2490 1431.0860 1436.5919 1439.0470 1442.6829 1443.1241 1454.7272 1456.0034 1458.0330 1462.3687 1473.3389 1479.8518 1567.5108 1567.5262 1600.1811 1600.1886 2991.9893 2993.6490 2997.5681 2999.4851 3075.6120 3078.8028 3081.9009 3084.4303 3086.8907 3087.0833 3134.5547 3134.5561 3148.2493 3148.2512 3162.3265 3162.3301 3173.2945 3173.3180 3186.0279 3186.0311 6.6921 6.4045 6.6224 7.4304 4.6612 9.1599 8.7081 6.9349 6.3107 5.0297 9.0208 3.9277 5.7051 5.7462 5.7521 5.9881 7.4685 2.0445 5.4943 6.5873 6.5733 4.3052 10.5360 15.0825 9.4638 7.6822 3.3877 5.6046 1.6902 3.1329 3.0705 2.0450 2.7688 5.4507 9.1926 5.8326 6.4761 6.4760 4.1753 7.8201 4.8915 4.8923 9.5171 6.7222 8.8545 2.7996 7.0575 7.0588 2.5484 2.5512 3.6169 1.5745 1.5732 2.7760 1.6184 6.9576 6.9582 1.5874 1.3877 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