Gaussian 09 GINC-KIMIK2025 CBGUSER 000168708 EM64L-G09RevD.01 8-Sep-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 328.25459999999975 0 1 AuxInfo=1/0/N:16,19,23,18,21,12,15,13,9,22,20,24,17,10,11,8,14,7,2,4,5,6,3,1/E:(21,22)/CRV:3.3,4.3,5.3,10.3,11.3,12.3,13.3,15.3,17.3,19.1,21.1,22.1/rA:44SO1OOO1O1CCCCC3CCC3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;;s7;s7;;s8s10;s8;s9s10;s2s7;s12s14;s7;s10;s11;s18;s17s19;s17;s20;s21;s3s22s23;s8;s9;s9;s10;s12;s12;s13;s13;s15;s15;s16;s16;s16;s18;s19;s19;s21;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20551.inp" -scrdir="/scratch/" chk=000168708.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 000168708 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 32 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 3 4 7 7 7 7 8 8 8 9 9 9 10 10 10 10 11 12 12 12 13 13 14 15 15 16 16 16 17 17 18 18 19 19 19 20 21 21 22 22 23 23 3 4 5 6 14 24 44 8 9 14 16 11 12 25 13 26 27 11 13 17 28 18 15 29 30 31 32 15 33 34 35 36 37 20 21 19 38 20 39 40 22 23 41 24 42 24 43 1.6446 1.6324 1.4513 1.4514 1.2239 1.3605 0.986 1.545 1.5296 1.5188 1.5408 1.503 1.5287 1.104 1.5427 1.0979 1.0968 1.5257 1.5557 1.522 1.1004 1.3403 1.5355 1.0948 1.0955 1.0979 1.0967 1.5195 1.0938 1.092 1.0955 1.0967 1.0939 1.4066 1.4067 1.4941 1.086 1.5067 1.0969 1.097 1.4054 1.3952 1.0872 1.3929 1.0882 1.3898 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 1 1 8 8 8 9 9 14 7 7 7 11 11 12 7 7 7 13 13 26 11 11 11 13 13 17 8 8 10 8 8 8 15 15 29 9 9 9 10 10 31 2 2 7 12 12 12 14 14 33 7 7 7 35 35 36 10 10 20 11 11 19 18 18 18 20 20 39 17 17 19 17 17 23 20 20 24 21 21 24 3 3 22 1 1 1 1 1 1 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 4 5 6 5 6 6 24 44 9 14 16 14 16 16 11 12 25 12 25 25 13 26 27 26 27 27 13 17 28 17 28 28 10 18 18 15 29 30 29 30 30 10 31 32 31 32 32 7 15 15 14 33 34 33 34 34 35 36 37 36 37 37 20 21 21 19 38 38 20 39 40 39 40 40 19 22 22 23 41 41 24 42 42 24 43 43 22 23 23 103.831 108.9726 107.6824 107.9072 107.3609 119.9284 118.9997 115.2707 108.2161 98.5524 115.2293 116.254 111.2002 107.0356 109.7661 103.8765 108.9759 123.3459 105.3694 104.903 111.2543 110.0665 110.7126 109.1274 109.613 105.9168 110.4964 114.3444 106.1453 111.9061 107.6559 105.7966 112.4602 124.4733 123.059 102.6917 112.3875 112.1995 111.3893 110.5423 107.6486 113.8775 109.2799 107.7133 109.615 110.2554 105.7692 124.6864 123.8644 111.437 102.9399 111.1235 111.6381 108.847 111.0784 110.9269 112.3843 110.2566 112.6231 106.2818 107.4311 107.5407 121.5137 119.7645 118.6913 123.6998 120.1668 116.125 115.3086 108.2046 108.0264 108.6419 108.5724 107.8579 122.048 119.6745 118.2753 121.0862 120.4605 118.452 120.804 119.6998 119.4944 119.9428 119.5712 120.4852 120.1017 120.1183 119.7783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 4 5 6 3 5 6 1 1 9 9 9 14 14 14 16 16 16 8 8 8 14 14 14 16 16 16 8 8 9 9 16 16 8 8 8 9 9 9 14 14 14 7 7 12 12 25 25 7 7 7 11 11 11 25 25 25 7 7 7 26 26 26 27 27 27 13 13 17 17 28 28 11 11 11 17 17 17 28 28 28 11 11 13 13 28 28 8 8 10 10 8 8 8 29 29 29 30 30 30 2 2 2 7 7 7 10 10 21 21 10 10 20 20 11 11 11 38 38 38 18 18 39 39 40 40 17 17 19 19 17 17 41 41 20 20 42 42 21 21 43 43 1 1 1 1 1 1 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 3 3 3 4 4 4 24 24 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 44 44 44 22 23 11 12 25 11 12 25 11 12 25 13 26 27 13 26 27 13 26 27 2 15 2 15 2 15 35 36 37 35 36 37 35 36 37 10 18 10 18 10 18 15 29 30 15 29 30 15 29 30 10 31 32 10 31 32 10 31 32 8 18 8 18 8 18 9 31 32 9 31 32 9 31 32 20 21 20 21 20 21 19 38 19 38 14 33 34 14 33 34 14 33 34 12 33 34 12 33 34 19 22 19 22 23 41 23 41 20 39 40 20 39 40 17 22 17 22 17 22 24 42 24 42 24 43 24 43 3 23 3 23 3 22 3 22 -174.7943 -59.9919 71.5632 -46.6965 -162.2545 67.1765 90.4709 -90.0047 -63.0211 163.3138 51.901 175.6186 41.9535 -69.4593 62.1428 -71.5222 177.065 57.6442 -63.4463 179.7933 167.3316 46.2412 -70.5192 -69.8696 169.04 52.2795 156.2269 -25.0082 40.9715 -140.2635 -83.9783 94.7866 62.7565 -178.8717 -58.7508 -173.642 -55.2702 64.8508 -45.6839 72.6879 -167.1911 61.5659 -117.4646 -175.646 5.3235 -55.6355 125.334 -44.7152 -164.522 73.9955 -170.1347 70.0585 -51.424 69.6373 -50.1694 -171.652 -51.2532 71.688 -173.8579 70.3857 -166.6731 -52.219 -174.037 -51.0958 63.3583 -52.3963 126.6501 -179.7192 -0.6728 64.0468 -116.9068 47.095 -75.663 168.2946 175.7513 52.9933 -63.0491 -68.4058 168.8362 52.7938 1.1806 -176.7837 -125.4156 56.6201 117.6162 -60.3481 178.119 -0.7855 -0.812 -179.7165 27.532 -88.8339 146.7504 148.0292 31.6633 -92.7524 -92.3348 151.2993 26.8835 177.6058 -64.4153 57.9992 -1.1712 116.8077 -120.7777 -0.2505 -179.708 177.7351 -1.7225 179.6428 0.0619 1.6212 -177.9598 1.7318 -120.121 123.3594 -179.3231 58.8241 -57.6955 -1.1724 178.2924 120.4449 -60.0903 -122.5051 56.9597 0.767 -179.7321 -178.7108 0.79 -0.5272 179.8034 179.062 -0.6075 179.8733 0.3473 0.3715 -179.1546 -179.996 -0.47 -0.3296 179.1964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 264 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 89816 LenC2= 14648 LenP2D= 46205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 3.70D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00212 0.00242 0.00444 0.00531 0.00662 0.00756 0.00874 0.01152 0.01303 0.01350 0.01479 0.01608 0.01668 0.01848 0.02058 0.02081 0.02109 0.02191 0.02195 0.02221 0.02271 0.02718 0.02795 0.03160 0.03474 0.04037 0.04273 0.04411 0.04599 0.04830 0.04918 0.05237 0.05330 0.05368 0.05503 0.05577 0.05635 0.05788 0.05871 0.06205 0.06301 0.06685 0.06719 0.07448 0.07934 0.07984 0.08204 0.08325 0.08629 0.10370 0.10588 0.10662 0.10800 0.11337 0.13202 0.14367 0.14983 0.15533 0.15934 0.15999 0.16004 0.16021 0.16034 0.16064 0.16128 0.16670 0.17023 0.17985 0.18174 0.19763 0.20020 0.22058 0.22296 0.22676 0.22991 0.24272 0.24774 0.24817 0.25019 0.25310 0.26234 0.26973 0.27479 0.27670 0.28007 0.28097 0.28842 0.29598 0.29901 0.30112 0.30654 0.31235 0.31957 0.33088 0.33267 0.33695 0.33916 0.33993 0.34012 0.34028 0.34045 0.34066 0.34141 0.34196 0.34303 0.34347 0.34483 0.34589 0.34855 0.35086 0.35164 0.35263 0.35916 0.40304 0.41373 0.43733 0.44708 0.46272 0.46928 0.48681 0.50120 0.55058 0.55910 0.94303 0.95648 RFO step: Lambda=-8.24272422D-08. 1 2 3 0.00099348 0.00000125 0.00000000 0.00000114 0.00000007 0.00000007 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 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 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 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 4.03225 3.46744 3.04732 3.05753 2.36833 2.57205 1.89683 2.96714 2.91545 2.91185 2.94983 2.85436 2.92526 2.10946 2.93406 2.09562 2.08910 2.88916 2.98279 2.87578 2.10777 2.56334 2.94291 2.08515 2.08844 2.09025 2.08979 2.92560 2.09253 2.08744 2.08764 2.08684 2.08478 2.70465 2.69810 2.85562 2.07460 2.87826 2.10014 2.09765 2.66009 2.64274 2.07066 2.69757 2.07160 2.70840 2.06771 1.50843 2.10122 1.89397 1.86409 1.92905 2.07718 2.05686 1.81221 1.90880 1.75766 1.96714 2.04366 1.93907 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0.00009 0.00006 -0.00007 0.00005 -0.00008 0.00001 0.00004 0.00003 0.00005 -0.00009 -0.00012 0.00004 0.00001 4.03363 3.46826 3.04720 3.05739 2.36832 2.57201 1.89688 2.96711 2.91541 2.91180 2.94984 2.85435 2.92528 2.10945 2.93402 2.09561 2.08910 2.88915 2.98284 2.87578 2.10775 2.56334 2.94286 2.08514 2.08844 2.09024 2.08978 2.92558 2.09251 2.08745 2.08763 2.08683 2.08478 2.70467 2.69812 2.85560 2.07459 2.87824 2.10013 2.09765 2.66007 2.64273 2.07065 2.69760 2.07158 2.70842 2.06768 1.50800 2.10351 1.89227 1.86372 1.92937 2.07700 2.05659 1.81173 1.90879 1.75762 1.96710 2.04366 1.93909 1.84187 1.92349 1.81700 1.83494 2.14330 1.86529 1.85750 1.92906 1.90676 1.93266 1.91222 1.91933 1.86255 1.92769 1.99110 1.87423 1.95069 1.83520 1.87569 1.94658 2.18570 2.14972 1.78726 1.96133 1.94224 1.96244 1.93524 1.87614 1.96299 1.92755 1.90722 1.89564 1.90812 1.85936 2.20423 2.18968 1.88927 1.84882 1.94818 1.99908 1.88036 1.92827 1.85692 1.96077 1.90986 1.93879 1.87866 1.87328 1.90053 2.13037 2.07122 2.08159 2.16698 2.08689 2.02928 1.99588 1.91049 1.91196 1.90687 1.90225 1.82895 2.12546 2.07891 2.07876 2.12611 2.07509 2.08198 2.11649 2.10963 2.05678 2.07616 2.12914 2.07788 2.08997 2.10586 2.08650 2.78746 -1.62150 0.85944 -0.19686 -2.30582 1.69389 1.81056 -1.37575 -1.06234 2.89171 0.94187 3.05839 0.72925 -1.22059 1.10374 -1.22540 3.10795 0.99171 -1.11363 3.12307 2.97506 0.86971 -1.17677 -1.19071 2.98713 0.94064 2.67662 -0.46519 0.61000 -2.53181 -1.55747 1.58390 1.09244 -3.10515 -1.00618 -3.04146 -0.95586 1.14311 -0.80964 1.27596 -2.90826 1.05918 -2.03133 -3.07537 0.11730 -0.92572 2.26695 -0.71487 -2.82456 1.35352 -2.91141 1.26209 -0.84302 1.21857 -0.89112 -2.99622 -0.93173 1.18914 -3.05416 1.17036 -2.99195 -0.95207 -3.07090 -0.95002 1.08986 -0.96950 2.12225 3.09923 -0.09221 1.02266 -2.16878 0.90585 -1.23310 3.02777 -3.14061 1.00361 -1.01870 -1.11090 3.03333 1.01102 0.10872 -3.02828 -2.09375 1.05243 2.18447 -0.95254 3.08460 -0.04844 -0.00022 -3.13326 0.41387 -1.62808 2.54364 2.52279 0.48084 -1.63062 -1.65946 2.58177 0.47031 -3.10332 -1.01629 1.00542 0.03848 2.12552 -2.13596 -0.03628 3.11704 3.10070 -0.02917 -3.12917 0.01476 0.01688 -3.12238 0.07691 -2.06898 2.21789 -3.07298 1.06432 -0.93200 -0.05721 3.07266 2.09064 -1.06268 -2.20345 0.92642 0.03659 -3.13108 -3.09359 0.02193 -0.01096 3.13033 3.12829 -0.01361 3.06652 -0.03084 -0.04976 3.13606 -3.07953 0.01743 0.06236 -3.12387 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000013 0.008799 0.000993 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.423388e-08 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 1 1 1 1 2 3 4 7 7 7 7 8 8 8 9 9 9 10 10 10 10 11 12 12 12 13 13 14 15 15 16 16 16 17 17 18 18 19 19 19 20 21 21 22 22 23 23 3 4 5 6 14 24 44 8 9 14 16 11 12 25 13 26 27 11 13 17 28 18 15 29 30 31 32 15 33 34 35 36 37 20 21 19 38 20 39 40 22 23 41 24 42 24 43 2.1338 1.8349 1.6126 1.618 1.2533 1.3611 1.0038 1.5701 1.5428 1.5409 1.561 1.5105 1.548 1.1163 1.5526 1.109 1.1055 1.5289 1.5784 1.5218 1.1154 1.3565 1.5573 1.1034 1.1052 1.1061 1.1059 1.5482 1.1073 1.1046 1.1047 1.1043 1.1032 1.4312 1.4278 1.5111 1.0978 1.5231 1.1113 1.11 1.4077 1.3985 1.0957 1.4275 1.0962 1.4332 1.0942 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 1 1 8 8 8 9 9 14 7 7 7 11 11 12 7 7 7 13 13 26 11 11 11 13 13 17 8 8 10 8 8 8 15 15 29 9 9 9 10 10 31 2 2 7 12 12 12 14 14 33 7 7 7 35 35 36 10 10 20 11 11 19 18 18 18 20 20 39 17 17 19 17 17 23 20 20 24 21 21 24 3 3 22 1 1 1 1 1 1 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 4 5 6 5 6 6 24 44 9 14 16 14 16 16 11 12 25 12 25 25 13 26 27 26 27 27 13 17 28 17 28 28 10 18 18 15 29 30 29 30 30 10 31 32 31 32 32 7 15 15 14 33 34 33 34 34 35 36 37 36 37 37 20 21 21 19 38 38 20 39 40 39 40 40 19 22 22 23 41 41 24 42 42 24 43 43 22 23 23 86.4267 120.3908 108.5167 106.8044 110.5264 119.0135 117.8493 103.8322 109.366 100.7067 112.7089 117.0932 111.1004 105.5269 110.2095 104.1074 105.1324 122.8042 106.8716 106.4256 110.526 109.249 110.7344 109.5613 109.9695 106.7179 110.45 114.08 107.3847 111.7681 105.1487 107.4682 111.5286 125.2329 123.1707 102.399 112.3793 111.2816 112.4402 110.8796 107.496 112.4715 110.4396 109.2757 108.6134 109.3265 106.5334 126.2922 125.4612 108.2465 105.9306 111.6138 114.5449 107.732 110.4863 106.3945 112.344 109.4275 111.0849 107.6378 107.3305 108.893 122.062 118.6727 119.2648 124.1586 119.5699 116.2698 114.3542 109.4618 109.5504 109.2544 108.9928 104.7899 121.7797 119.1141 119.1029 121.8171 118.8959 119.2869 121.2673 120.8701 117.8464 118.9579 121.9897 119.0524 119.7474 120.6585 119.545 -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|-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 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 4 5 6 3 5 6 1 1 9 9 9 14 14 14 16 16 16 8 8 8 14 14 14 16 16 16 8 8 9 9 16 16 8 8 8 9 9 9 14 14 14 7 7 12 12 25 25 7 7 7 11 11 11 25 25 25 7 7 7 26 26 26 27 27 27 13 13 17 17 28 28 11 11 11 17 17 17 28 28 28 11 11 13 13 28 28 8 8 10 10 8 8 8 29 29 29 30 30 30 2 2 2 7 7 7 10 10 21 21 10 10 20 20 11 11 11 38 38 38 18 18 39 39 40 40 17 17 19 19 17 17 41 41 20 20 42 42 21 21 43 1 1 1 1 1 1 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 3 3 3 4 4 4 24 24 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 24 24 44 44 44 22 23 11 12 25 11 12 25 11 12 25 13 26 27 13 26 27 13 26 27 2 15 2 15 2 15 35 36 37 35 36 37 35 36 37 10 18 10 18 10 18 15 29 30 15 29 30 15 29 30 10 31 32 10 31 32 10 31 32 8 18 8 18 8 18 9 31 32 9 31 32 9 31 32 20 21 20 21 20 21 19 38 19 38 14 33 34 14 33 34 14 33 34 12 33 34 12 33 34 19 22 19 22 23 41 23 41 20 39 40 20 39 40 17 22 17 22 17 22 24 42 24 42 24 43 24 43 3 23 3 23 3 22 3 159.7662 -92.825 49.3042 -11.1862 -131.8921 97.2586 103.6692 -78.8917 -60.8663 165.6792 53.9635 175.2324 41.7778 -69.9378 63.2418 -70.2127 178.0717 56.8187 -63.8066 178.9362 170.46 49.8347 -67.4225 -68.2278 171.1469 53.8897 153.3828 -26.6358 34.9714 -145.0472 -89.2107 90.7707 62.5958 -177.9096 -57.6462 -174.2573 -54.7627 65.5008 -46.3874 73.1072 -166.6294 60.6851 -116.3879 -176.2026 6.7244 -53.0389 129.8881 -40.9656 -161.8421 77.5406 -166.8229 72.3006 -48.3166 69.8101 -51.0664 -171.6837 -53.3843 68.1339 -174.9899 67.0545 -171.4273 -54.5511 -175.9499 -54.4317 62.4445 -55.5491 121.5947 177.5691 -5.2871 58.5929 -124.2633 51.9045 -70.6488 173.4811 -179.9402 57.5066 -58.3635 -63.6466 173.8002 57.93 6.2341 -173.5066 -119.961 60.2983 125.1629 -54.5778 176.7264 -2.7795 -0.0204 -179.5263 23.7299 -93.2562 145.7669 144.5643 27.5783 -93.3986 -95.06 147.9539 26.977 -177.8353 -58.2687 57.5675 2.1831 121.7498 -122.4141 -2.0734 178.598 177.6658 -1.6628 -179.2889 0.8442 0.963 -178.9039 4.4238 -118.5233 127.0963 -176.0555 60.9975 -53.3829 -3.2937 176.035 119.7655 -60.9058 -126.2685 53.0602 2.0913 -179.4018 -177.2555 1.2513 -0.6313 179.3588 179.2351 -0.7748 175.6982 -1.7696 -2.8523 179.6799 -176.4391 1.0051 3.5705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 328.25459999999975 AuxInfo=1/0/N:16,19,23,18,21,12,15,13,9,22,20,24,17,10,11,8,14,7,2,4,5,6,3,1/E:(21,22)/CRV:3.3,4.3,5.3,10.3,11.3,12.3,13.3,15.3,17.3,19.1,21.1,22.1/rA:44SO1OOO1O1CCCCC3CCC3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;;s7;s7;;s8s10;s8;s9s10;s2s7;s12s14;s7;s10;s11;s18;s17s19;s17;s20;s21;s3s22s23;s8;s9;s9;s10;s12;s12;s13;s13;s15;s15;s16;s16;s16;s18;s19;s19;s21;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.490696 0.000000 1.644580 10.805707 0.000000 1.632362 13.071190 2.579299 0.000000 1.451325 11.192252 2.522493 2.495561 0.000000 1.451390 11.414729 2.502237 2.486971 2.512918 0.000000 9.162647 2.433221 8.457816 10.722629 8.836772 9.209768 0.000000 8.873048 3.484243 7.957631 10.340186 8.579752 9.113540 1.545014 0.000000 8.645206 3.028737 7.955711 10.223954 8.521377 8.483943 1.529576 2.490816 0.000000 6.651641 5.232584 5.697461 8.129442 6.611797 6.768971 2.992243 2.517733 2.596757 0.000000 7.431103 4.807387 6.496643 8.869859 7.143579 7.762820 2.493343 1.503015 2.941988 1.525702 0.000000 10.016151 3.576419 9.111860 11.439969 9.584281 10.379475 2.420094 1.528692 3.762374 3.971423 2.668698 0.000000 7.119821 4.531155 6.436414 8.693365 7.064849 6.963934 2.535841 2.928603 1.542739 1.555680 2.531811 4.398821 0.000000 10.671227 1.223920 9.922406 12.221558 10.337018 10.718806 1.518823 2.322033 2.588771 4.339980 3.699672 2.389959 3.919914 0.000000 11.196505 2.424804 10.332792 12.677168 10.804533 11.420595 2.510544 2.392956 3.799132 4.862592 3.843808 1.535540 4.892908 1.519547 0.000000 8.963847 3.159699 8.497401 10.542422 8.426466 9.044127 1.540830 2.605888 2.533444 3.695524 3.073356 3.070960 3.116210 2.460123 3.301116 0.000000 5.173834 6.698261 4.175729 6.620662 5.223594 5.378303 4.388665 3.891386 3.938155 1.522043 2.561032 5.221250 2.550207 5.804246 6.276488 4.777578 0.000000 7.085614 5.833130 6.181742 8.432495 6.623194 7.649765 3.545158 2.517107 4.187535 2.520920 1.340272 3.108678 3.631532 4.665687 4.536639 3.693513 2.896281 0.000000 5.775579 7.172981 4.884946 7.042066 5.284283 6.502487 4.789606 3.908869 5.145888 3.001779 2.500127 4.601858 4.189087 6.050171 6.023765 4.771565 2.549123 1.494062 0.000000 4.664922 7.486637 3.673686 6.018627 4.467529 5.231696 5.074710 4.390718 4.971784 2.556029 2.892634 5.451059 3.685065 6.475240 6.724485 5.198528 1.406607 2.535192 1.506739 0.000000 4.644356 7.512505 3.654943 6.058351 5.050720 4.562715 5.362280 5.049166 4.557773 2.534032 3.864134 6.470477 3.078873 6.760840 7.392216 5.803755 1.406724 4.302073 3.821807 2.420192 0.000000 3.421824 8.848219 2.385843 4.665485 3.314703 4.212347 6.435064 5.796029 6.230876 3.839452 4.297351 6.827761 4.832960 7.861086 8.124596 6.458574 2.431228 3.821079 2.500289 1.405356 2.777989 0.000000 3.415644 8.865403 2.383308 4.735116 4.080839 3.372619 6.660278 6.304218 5.905457 3.826272 4.999319 7.658602 4.391399 8.092557 8.677929 6.950849 2.439689 5.160176 4.308399 2.802869 1.395170 2.407223 0.000000 2.593290 9.461467 1.360522 3.865839 3.061431 3.134081 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12.800733 12.345838 3.267825 3.364980 4.683658 5.821188 4.719611 2.252699 5.782430 2.194093 1.104624 3.576245 7.191658 5.242339 6.727826 7.555556 8.354411 8.945088 9.631216 9.904014 3.760913 4.893961 5.084887 5.986225 2.848172 2.456626 6.021733 6.736304 1.771111 0.000000 10.155702 3.457765 9.296639 11.737534 10.345069 10.041294 2.228962 2.910804 3.532081 4.480177 3.531333 2.774646 4.129486 2.623747 2.922010 1.104732 5.572777 3.870525 5.052838 5.791752 6.746163 7.070955 7.880373 8.032153 3.901246 4.368292 3.772147 5.156978 3.829235 2.273974 3.854044 5.171995 4.017611 2.966886 0.000000 9.808099 3.161085 9.189556 11.458196 10.085994 9.420855 2.191552 3.552574 2.755966 4.414962 4.057818 4.024390 3.457551 2.805250 3.870996 1.104311 5.495538 4.724632 5.701696 6.016725 6.385505 7.219879 7.540130 7.922716 4.328810 3.734488 2.500558 5.088223 5.121262 3.856797 3.074789 4.289803 4.821024 4.089161 1.783040 0.000000 8.434342 4.284584 7.686326 10.048245 8.666386 8.271067 2.211972 2.852358 2.866890 3.288181 2.745301 3.508378 2.824470 3.443246 4.068693 1.103218 4.129171 3.114584 3.949424 4.382639 5.221609 5.580975 6.274270 6.437698 3.837529 3.898724 3.168658 4.198828 4.478719 3.170384 2.258278 3.841182 5.050113 4.469988 1.778657 1.795986 0.000000 8.521475 6.026032 7.135396 9.775128 8.761753 8.912835 3.882240 2.784121 4.839545 3.531572 2.124849 2.787149 4.506614 4.787256 4.298808 3.833043 4.002478 1.097830 2.226486 3.537127 5.427456 4.731849 6.280430 5.990638 3.603215 5.360218 5.719053 4.153574 2.893773 2.377474 4.469994 5.503181 4.982191 4.797607 3.693835 4.917645 3.407843 0.000000 6.235293 7.645387 5.142742 7.583469 6.269162 6.801410 5.208292 4.548450 5.620745 3.777422 3.235246 5.116868 4.626293 6.523399 6.494069 4.799513 3.291789 2.153524 1.111347 2.161329 4.504142 2.825836 4.876821 4.188878 5.332988 6.330802 6.332951 4.705786 5.400640 4.667216 4.189745 5.375556 7.264205 7.012122 4.995283 5.646312 3.850559 2.582818 0.000000 6.611226 8.090965 5.028865 7.624116 6.880691 7.323111 5.701288 4.608952 6.115222 3.863910 3.280599 5.114400 5.166932 6.896478 6.624574 5.720163 3.324542 2.153670 1.110027 2.156964 4.505377 2.768147 4.841317 4.121987 5.125496 6.564265 7.022328 4.456360 5.047005 4.896190 5.090012 5.847022 7.178391 7.261199 5.881247 6.697141 4.958253 2.538618 1.759853 0.000000 5.689976 7.242076 4.578932 6.711479 6.888561 5.144037 5.301232 5.128050 4.229612 2.713630 4.213887 6.644645 2.936640 6.621652 7.376132 5.974243 2.179717 4.948010 4.757068 3.454500 1.095749 3.910054 2.157693 3.433841 4.967640 4.236802 4.796144 2.642374 7.013755 7.071169 3.450248 2.294327 7.688149 8.359666 6.921017 6.365827 5.471676 6.030285 5.412862 5.424754 0.000000 4.018443 9.693746 2.624035 5.021226 4.278446 4.982225 7.201012 6.475253 7.125029 4.761762 4.969065 7.353722 5.752968 8.632816 8.737114 7.087300 3.451392 4.224015 2.738943 2.183298 3.910092 1.096241 3.451686 2.168271 6.928818 7.635413 7.846711 5.420405 7.477038 7.154186 5.472515 6.044952 9.341135 9.430828 7.519645 7.828335 6.108935 4.929160 2.773494 2.686728 5.005829 0.000000 3.597470 9.640768 2.668043 4.302649 5.062603 3.153110 7.524543 7.228189 6.580297 4.722233 6.012041 8.653041 5.122449 8.945925 9.596741 7.919406 3.470234 6.281807 5.481606 3.959383 2.185014 3.457354 1.094187 2.185051 7.200095 6.720933 7.076212 4.850947 8.934133 8.909159 5.252645 4.558027 9.975570 10.536298 8.804906 8.324033 7.178715 7.357178 5.947900 5.908527 2.514349 4.342807 0.000000 2.292382 13.058794 2.276781 1.003757 3.435013 3.255809 10.721837 10.210268 10.058192 7.873484 8.771731 11.413091 8.525808 12.206949 12.623478 10.830131 6.370076 8.491847 7.184093 5.973462 5.598292 4.674069 4.209772 3.571603 10.349898 10.338791 10.593886 8.167505 11.549081 11.441121 8.392625 8.188274 13.084192 13.473069 11.537300 11.330971 9.890481 9.386495 7.347313 7.175904 6.280345 4.697364 3.872676 0.000000 0.6620462 0.0795490 0.0766113 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= 269 269 270 270 270 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 89816 LenC2= 14441 LenP2D= 45301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.14D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 267 269 269 269 269 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1469.56872138727 -1469.04600876566 0.522712621619 -1467.52672295367 1.519285811984 -1470.13872541852 -2.612002464844 -1470.23747942900 -0.098754010484 -1470.35766855931 -0.120189130308 -1470.37384075963 -0.016172200324 -1470.37601149115 -0.002170731515 -1470.37632968991 -0.000318198767 -1470.37639910724 -0.000069417327 -1470.37642360280 -0.000024495564 -1470.37643435663 -0.000010753824 -1470.37643680159 -0.000002444965 -1470.37663666182 -0.000199860222 -1470.37663715298 -0.000000491164 -1470.37663699711 0.000000155871 -1470.37663723388 -0.000000236769 -1470.37663724559 -0.000000011708 -1470.37663724661 -0.000000001024 -1470.37663724685 -0.000000000236 -1470.37663724686 -0.000000000016 -1470.37663724686 0.000000000004 -1470.37663725 22 1.466697809644e+03 -7.929967940030e+03 2.751892760356e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306102. IVT= 270926 IEndB= 270926 NGot= 939524096 MDV= 73286635 LenX= 73286635 LenY= 73203250 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.97885990e-02 -1.00552622e+00 -1.48351082e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 8 8 8 8 8 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 -0.018580064 -0.017823561 -0.025212055 0.030558713 0.038669406 0.006316326 -0.019090326 -0.036587580 -0.075851922 -0.061607572 -0.034192023 -0.016613341 0.046978031 -0.085714291 0.123774744 0.002034926 0.166728492 0.003798909 -0.001548955 0.001996970 -0.010223653 -0.013627196 -0.009397564 0.002286830 -0.000385332 0.004906018 0.000449069 -0.000854165 -0.002513408 0.002307196 0.002914063 0.005267772 -0.003209518 -0.002983830 -0.013628214 -0.005050382 0.002873116 0.003044017 0.001932768 -0.006114752 -0.008897081 0.002843174 -0.012327495 -0.006565977 0.004439445 0.000256109 -0.002388420 0.003920682 0.009537112 0.000100615 0.000186693 -0.003545352 -0.003495772 0.002569405 0.000644305 0.000089976 -0.000052187 -0.000570011 -0.002596107 0.000817902 0.000764768 0.001526397 -0.001033198 0.000077242 -0.009526239 0.003271244 -0.001740490 0.018066245 -0.008519152 0.042721933 -0.000575208 0.000516036 0.003172618 0.008794180 -0.004935889 0.003499405 -0.000102113 -0.006594327 0.001154918 0.004616097 0.003766780 0.004829328 0.004209510 -0.008016811 -0.001922556 -0.005703140 -0.003178316 -0.002247401 -0.002910905 0.005150077 -0.003251271 -0.002436904 0.004694648 -0.004003111 0.004186961 -0.003343401 0.006949984 -0.000123584 -0.004469606 0.009948287 0.000442169 0.000727158 0.002368507 -0.006176516 0.001943308 0.002346616 0.005677118 0.000474514 -0.006163229 -0.002098456 -0.001196252 0.005001288 -0.006164437 0.001591047 -0.004352078 -0.005988816 0.006751120 -0.004594915 -0.008595619 -0.000492404 0.003054050 0.004370036 -0.001523777 -0.002847974 -0.004080411 0.002239367 -0.005022585 0.003276451 -0.001034409 -0.004304658 0.002313915 -0.006217844 0.166728492 0.023659979 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1470.47083749786 -1470.47087790413 -0.000040406269 -1470.47079047038 0.000087433756 -1470.47087515397 -0.000084683592 -1470.47113017566 -0.000255021696 -1470.47109071441 0.000039461252 -1470.47112962253 -0.000038908117 -1470.47113087898 -0.000001256451 -1470.47113184605 -0.000000967072 -1470.47113187280 -0.000000026742 -1470.47113187473 -0.000000001939 -1470.47113187516 -0.000000000429 -1470.47113187539 -0.000000000223 -1470.47113187531 0.000000000075 -1470.47113188 14 1.464204305764e+03 -7.761701096686e+03 2.669806105403e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306102. IVT= 270926 IEndB= 270926 NGot= 939524096 MDV= 73286635 LenX= 73286635 LenY= 73203250 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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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0.25547 0.51571 0.23636 0.51047 0.21697 0.50925 0.22436 0.46885 0.13279 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 S O O O O O 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 1.109905 -0.174258 -0.397910 -0.559767 -0.465705 -0.478398 0.298589 -0.287898 -0.510069 -0.309360 0.421835 -0.516535 -0.475402 0.051101 -0.502553 -0.775857 0.293870 -0.471884 -0.579661 0.314685 -0.354917 -0.498881 -0.356024 0.291640 0.227010 0.209019 0.246364 0.225393 0.237043 0.217944 0.238011 0.223475 0.250439 0.250809 0.227393 0.241835 0.243616 0.232085 0.240770 0.237007 0.247929 0.272562 0.266386 0.398363 0.00000 2.21179685e+00 -1.39346188e+00 -1.37075103e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6218 -3.5418 -3.4841 7.5026 -212.0094 -148.0725 -148.6199 -9.3434 17.4938 -5.9198 -42.4421 21.4947 20.9474 -9.3434 17.4938 -5.9198 343.1612 -49.4191 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0.000008601 -0.000002496 328.25459999999975 AuxInfo=1/0/N:16,19,23,18,21,12,15,13,9,22,20,24,17,10,11,8,14,7,3,2;4,5,6,1/E:;(2,3)/CRV:3.3,4.3,5.3,10.3,11.3,12.3,13.3,15.3,17.3,19.1,20.1;2.1,3.1,4.3/rA:44S3O1O1OO1O1CCCCC3CCC3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;s7;s7;;s8s10;s8;s9s10;s2s7;s12s14;s7;s10;s11;s18;s17s19;s17;s20;s21;s3s22s23;s8;s9;s9;s10;s12;s12;s13;s13;s15;s15;s16;s16;s16;s18;s19;s19;s21;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000168708 EM64L-G09RevD.01 8-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H20O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.25459999999975 0 1 AuxInfo=1/0/N:16,19,23,18,21,12,15,13,9,22,20,24,17,10,11,8,14,7,3,2;4,5,6,1/E:;(2,3)/CRV:3.3,4.3,5.3,10.3,11.3,12.3,13.3,15.3,17.3,19.1,20.1;2.1,3.1,4.3/rA:44S3O1O1OO1O1CCCCC3CCC3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;s7;s7;;s8s10;s8;s9s10;s2s7;s12s14;s7;s10;s11;s18;s17s19;s17;s20;s21;s3s22s23;s8;s9;s9;s10;s12;s12;s13;s13;s15;s15;s16;s16;s16;s18;s19;s19;s21;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21859.inp" -scrdir="/scratch/" chk=000168708-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 000168708 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 32 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000194 0.000052 0.095251 0.019492 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.250272e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2157.2196049319 288 668 288 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.25459999999975 AuxInfo=1/0/N:16,19,23,18,21,12,15,13,9,22,20,24,17,10,11,8,14,7,3,2;4,5,6,1/E:;(2,3)/CRV:3.3,4.3,5.3,10.3,11.3,12.3,13.3,15.3,17.3,19.1,20.1;2.1,3.1,4.3/rA:44S3O1O1OO1O1CCCCC3CCC3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;s7;s7;;s8s10;s8;s9s10;s2s7;s12s14;s7;s10;s11;s18;s17s19;s17;s20;s21;s3s22s23;s8;s9;s9;s10;s12;s12;s13;s13;s15;s15;s16;s16;s16;s18;s19;s19;s21;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.920567 0.000000 2.133777 10.926291 0.000000 1.834890 13.373417 2.726129 0.000000 1.612571 12.486784 3.261108 2.770932 0.000000 1.617973 11.473673 3.060012 2.840178 2.783725 0.000000 9.586594 2.496217 8.536302 11.035907 10.118447 9.298252 0.000000 9.330010 3.579770 7.992646 10.632347 9.900569 9.260383 1.570140 0.000000 8.940054 3.089554 7.995702 10.359496 9.639806 8.437388 1.542787 2.540092 0.000000 7.036443 5.291081 5.726351 8.291998 7.812126 6.872430 2.995723 2.512737 2.602987 0.000000 7.905998 4.906401 6.532220 9.188548 8.465063 7.955553 2.526941 1.510464 2.982815 1.528878 0.000000 10.537144 3.693808 9.165584 11.838600 10.973517 10.591738 2.458949 1.547981 3.828010 3.984651 2.685376 0.000000 7.391141 4.599332 6.471085 8.810310 8.126648 6.925200 2.543752 2.958348 1.552637 1.578422 2.552486 4.437215 0.000000 11.121617 1.253265 10.023286 12.549193 11.654540 10.815202 1.540886 2.395544 2.630575 4.380350 3.772916 2.479024 3.963421 0.000000 11.673185 2.493746 10.394554 13.027515 12.150507 11.561974 2.502997 2.420070 3.847363 4.881750 3.870323 1.557322 4.925148 1.548163 0.000000 9.434718 3.245553 8.624530 11.023734 9.730555 9.198354 1.560983 2.606606 2.559458 3.706041 3.083088 3.060481 3.111635 2.469566 3.233267 0.000000 5.582558 6.771193 4.205313 6.791154 6.412624 5.555058 4.413498 3.888118 3.949459 1.521795 2.559672 5.234120 2.566879 5.857271 6.297574 4.824821 0.000000 7.625197 5.952070 6.226338 8.888091 7.991798 7.932907 3.590201 2.546666 4.227858 2.539060 1.356463 3.140767 3.633545 4.755133 4.574004 3.688951 2.905395 0.000000 6.335048 7.296859 4.936018 7.553594 6.630185 6.843723 4.842232 3.953484 5.183370 3.041582 2.534827 4.651047 4.186205 6.146367 6.075325 4.776911 2.581561 1.511127 0.000000 5.163028 7.595713 3.702456 6.368763 5.740418 5.527120 5.124275 4.419031 5.000974 2.583930 2.914540 5.490571 3.689860 6.560508 6.770770 5.240943 1.431240 2.549830 1.523111 0.000000 4.951036 7.567290 3.686773 6.032930 6.062518 4.667475 5.387583 5.045117 4.561170 2.537599 3.873602 6.485793 3.113634 6.803839 7.412760 5.881172 1.427771 4.331225 3.878573 2.466754 0.000000 3.949919 8.955304 2.412114 5.054059 4.535345 4.592035 6.486339 5.825938 6.249345 3.859587 4.321717 6.874678 4.826808 7.946841 8.175527 6.514972 2.447540 3.847122 2.527248 1.407659 2.814370 0.000000 3.704473 8.933552 2.428177 4.650988 4.968607 3.547552 6.702518 6.318596 5.910514 3.840608 5.027448 7.695829 4.414883 8.151917 8.716149 7.049976 2.469746 5.212421 4.387889 2.865426 1.398480 2.471755 0.000000 3.019752 9.571237 1.361067 3.998496 4.050077 3.489303 7.186824 6.655677 6.655204 4.366422 5.212871 7.870410 5.143690 8.668497 9.062212 7.336006 2.845460 5.018042 3.853862 2.470858 2.439414 1.427492 1.433223 0.000000 9.658845 3.645529 8.206821 10.845830 10.383406 9.528158 2.150932 1.116277 2.658199 2.659922 2.122801 2.149315 3.188815 2.635771 2.677126 3.522551 4.083492 3.276488 4.575765 4.822805 5.052228 6.192807 6.374751 6.870164 0.000000 9.424087 3.130047 8.343342 10.718996 10.261602 8.889243 2.176704 2.796696 1.108955 2.901366 3.402491 4.066587 2.189391 2.817480 3.946761 3.511788 4.287537 4.745259 5.736528 5.468160 4.744215 6.705140 6.132883 7.006490 2.446062 0.000000 9.323113 3.032157 8.598062 10.815239 9.978665 8.674905 2.193170 3.514535 1.105506 3.556558 3.983241 4.634505 2.192083 2.968163 4.405265 2.765099 4.752084 5.143582 6.029774 5.801297 5.211126 6.971578 6.496733 7.294879 3.689150 1.776863 0.000000 7.590619 5.326355 6.132828 8.681515 8.521065 7.378137 3.348796 2.718017 2.813243 1.115385 2.144896 4.179447 2.157694 4.492914 4.947698 4.408974 2.139854 3.250456 3.828009 3.306806 2.759760 4.478806 4.097931 4.808195 2.383957 2.662056 3.823235 0.000000 10.866788 4.544345 9.333477 12.047067 11.338473 11.029719 3.440759 2.216846 4.665472 4.422039 3.103117 1.103413 5.157628 3.392193 2.225901 4.136471 5.560228 3.366888 4.813759 5.719029 6.812706 7.056366 7.969634 8.080064 2.455582 4.735208 5.560035 4.451283 0.000000 10.432568 4.217095 9.168425 11.802869 10.708226 10.569503 2.853072 2.204419 4.312869 4.360162 2.931222 1.105156 4.766570 3.033091 2.207584 2.856797 5.443274 2.987713 4.422512 5.468156 6.782090 6.801850 7.901928 7.916231 3.085134 4.781072 5.016809 4.792773 1.781042 0.000000 7.004458 4.986945 6.320630 8.565314 7.559488 6.558397 2.862880 3.438151 2.198558 2.197595 2.869705 4.758791 1.106112 4.347319 5.307498 2.831026 2.780946 3.639724 4.014370 3.599467 3.400033 4.642683 4.506916 5.045717 3.952719 3.105668 2.503405 3.073015 5.571637 4.839196 0.000000 7.114300 5.243698 6.299212 8.466179 8.004145 6.452446 3.496735 3.932749 2.183404 2.206747 3.500715 5.446883 1.105871 4.786312 5.845656 4.116832 2.798768 4.558555 4.906602 4.100990 2.796605 5.030092 4.051695 5.034064 3.949195 2.481093 2.536523 2.460538 6.111769 5.846861 1.772745 0.000000 12.285256 2.801266 10.895250 13.551600 12.863229 12.158126 3.238086 2.966690 4.339349 5.334804 4.439537 2.218516 5.472825 2.160372 1.107320 4.231607 6.778017 5.222367 6.719684 7.339435 7.811460 8.740089 9.139242 9.562207 2.802138 4.152777 4.935541 5.170794 2.435889 3.081128 6.022977 6.287459 0.000000 12.429926 2.839931 11.220949 13.838903 12.800734 12.345838 3.267825 3.364981 4.683658 5.821187 4.719611 2.252699 5.782429 2.194092 1.104624 3.576245 7.191658 5.242340 6.727826 7.555556 8.354410 8.945088 9.631216 9.904015 3.760913 4.893961 5.084886 5.986224 2.848172 2.456626 6.021734 6.736303 1.771110 0.000000 10.155701 3.457765 9.296639 11.737535 10.345070 10.041294 2.228962 2.910805 3.532081 4.480177 3.531333 2.774646 4.129486 2.623747 2.922010 1.104732 5.572777 3.870525 5.052838 5.791752 6.746163 7.070956 7.880374 8.032153 3.901246 4.368293 3.772147 5.156978 3.829234 2.273973 3.854044 5.171995 4.017611 2.966885 0.000000 9.808098 3.161085 9.189556 11.458195 10.085994 9.420854 2.191552 3.552573 2.755966 4.414961 4.057817 4.024389 3.457551 2.805250 3.870996 1.104310 5.495537 4.724631 5.701695 6.016725 6.385504 7.219879 7.540130 7.922716 4.328809 3.734488 2.500557 5.088222 5.121262 3.856796 3.074789 4.289803 4.821024 4.089161 1.783040 0.000000 8.434342 4.284584 7.686327 10.048245 8.666387 8.271067 2.211972 2.852358 2.866890 3.288181 2.745301 3.508378 2.824471 3.443246 4.068693 1.103218 4.129171 3.114585 3.949424 4.382639 5.221609 5.580976 6.274271 6.437698 3.837529 3.898724 3.168658 4.198829 4.478719 3.170384 2.258279 3.841182 5.050113 4.469988 1.778656 1.795986 0.000000 8.521474 6.026032 7.135396 9.775128 8.761753 8.912835 3.882241 2.784121 4.839545 3.531572 2.124848 2.787149 4.506613 4.787256 4.298808 3.833043 4.002478 1.097830 2.226487 3.537127 5.427455 4.731849 6.280430 5.990638 3.603215 5.360218 5.719053 4.153574 2.893772 2.377474 4.469995 5.503181 4.982191 4.797608 3.693835 4.917644 3.407843 0.000000 6.235292 7.645388 5.142742 7.583469 6.269162 6.801410 5.208293 4.548450 5.620745 3.777421 3.235246 5.116868 4.626294 6.523400 6.494069 4.799514 3.291788 2.153524 1.111348 2.161330 4.504142 2.825837 4.876822 4.188879 5.332989 6.330803 6.332951 4.705787 5.400640 4.667217 4.189746 5.375556 7.264206 7.012122 4.995283 5.646311 3.850559 2.582818 0.000000 6.611226 8.090965 5.028866 7.624116 6.880691 7.323111 5.701289 4.608952 6.115222 3.863910 3.280599 5.114400 5.166932 6.896478 6.624574 5.720164 3.324542 2.153670 1.110027 2.156965 4.505377 2.768148 4.841317 4.121987 5.125497 6.564265 7.022328 4.456360 5.047005 4.896190 5.090013 5.847022 7.178391 7.261199 5.881247 6.697140 4.958253 2.538618 1.759853 0.000000 5.689976 7.242076 4.578931 6.711479 6.888561 5.144037 5.301232 5.128049 4.229611 2.713630 4.213887 6.644644 2.936639 6.621651 7.376132 5.974242 2.179717 4.948009 4.757066 3.454499 1.095748 3.910053 2.157693 3.433842 4.967640 4.236802 4.796144 2.642373 7.013755 7.071168 3.450248 2.294327 7.688150 8.359666 6.921016 6.365826 5.471675 6.030284 5.412861 5.424754 0.000000 4.018442 9.693746 2.624034 5.021226 4.278446 4.982224 7.201013 6.475253 7.125029 4.761762 4.969065 7.353722 5.752968 8.632816 8.737114 7.087301 3.451392 4.224015 2.738944 2.183298 3.910091 1.096241 3.451685 2.168270 6.928819 7.635413 7.846711 5.420405 7.477039 7.154187 5.472515 6.044952 9.341136 9.430828 7.519645 7.828335 6.108935 4.929160 2.773495 2.686728 5.005828 0.000000 3.597469 9.640768 2.668043 4.302649 5.062604 3.153110 7.524543 7.228188 6.580296 4.722233 6.012041 8.653040 5.122449 8.945925 9.596741 7.919406 3.470235 6.281806 5.481606 3.959383 2.185014 3.457353 1.094187 2.185052 7.200095 6.720933 7.076212 4.850947 8.934133 8.909159 5.252645 4.558027 9.975570 10.536298 8.804906 8.324032 7.178715 7.357178 5.947900 5.908527 2.514348 4.342807 0.000000 2.292382 13.058794 2.276782 1.003757 3.435013 3.255809 10.721837 10.210268 10.058192 7.873484 8.771731 11.413091 8.525809 12.206949 12.623478 10.830131 6.370077 8.491847 7.184093 5.973463 5.598293 4.674069 4.209771 3.571603 10.349899 10.338791 10.593886 8.167506 11.549082 11.441121 8.392625 8.188274 13.084192 13.473069 11.537300 11.330971 9.890482 9.386495 7.347313 7.175904 6.280345 4.697364 3.872677 0.000000 C18H20O5S 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 0 328.25459999999975 AuxInfo=1/0/N:16,19,23,18,21,12,15,13,9,22,20,24,17,10,11,8,14,7,3,2;4,5,6,1/E:;(2,3)/CRV:3.3,4.3,5.3,10.3,11.3,12.3,13.3,15.3,17.3,19.1,20.1;2.1,3.1,4.3/rA:44S3O1O1OO1O1CCCCC3CCC3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;s7;s7;;s8s10;s8;s9s10;s2s7;s12s14;s7;s10;s11;s18;s17s19;s17;s20;s21;s3s22s23;s8;s9;s9;s10;s12;s12;s13;s13;s15;s15;s16;s16;s16;s18;s19;s19;s21;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6620463 0.0795490 0.0766113 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= 17766 NPrTT= 89816 LenC2= 14441 LenP2D= 45301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.14D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 265 265 265 265 266 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1469.61697177659 -1469.75487643192 -0.137904655325 -1462.32545719513 7.429419236787 -1469.81628012606 -7.490822930930 -1468.11522171447 1.701058411590 -1470.34409657404 -2.228874859563 -1470.23112824921 0.112968324830 -1469.03220884778 1.198919401421 -1469.03240388168 -0.000195033894 -1462.62441492354 6.407988958136 -1454.36033393057 8.264080992968 -1466.85971131148 -12.499377380905 -1465.64221550173 1.217495809747 -1469.87993633374 -4.237720832009 -1470.04307509214 -0.163138758401 -1470.39866059135 -0.355585499207 -1470.38913062093 0.009529970423 -1470.32063096600 0.068499654931 -1470.46483744631 -0.144206480312 -1470.46968070602 -0.004843259711 -1470.47065529930 -0.000974593283 -1470.47105786472 -0.000402565418 -1470.47107116415 -0.000013299430 -1470.47109004082 -0.000018876673 -1470.47109128147 -0.000001240647 -1470.47109442928 -0.000003147808 -1470.47109946786 -0.000005038581 -1470.47110043306 -0.000000965204 -1470.47110059558 -0.000000162520 -1470.47110061132 -0.000000015736 -1470.47110061245 -0.000000001130 -1470.47110061256 -0.000000000114 -1470.47110061261 -0.000000000043 -1470.47110061 33 1.464204508395e+03 -7.761701589218e+03 2.669806375279e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306578. IVT= 271402 IEndB= 271402 NGot= 939524096 MDV= 73286159 LenX= 73286159 LenY= 73202774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878048271. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 4.89D+03 4.89D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 2.18D+03 6.98D+00. 132 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 8.26D+00 5.14D-01. 132 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 1.29D-02 1.91D-02. 92 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 6.90D-06 1.92D-04. 15 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 4.40D-10 1.65D-06. 3 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 3.58D-14 2.29D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 638 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 285.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 465.840 -6.863 213.558 36.589 10.786 176.514 1231.815 -54.544 519.160 292.903 16.792 487.629 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5702.500S Fri Sep 8 16:40:27 2017 -88.30927 -18.81563 -18.81176 -18.80468 -18.80324 -18.76794 -9.99658 -9.99166 -9.95556 -9.95061 -9.94008 -9.93985 -9.93806 -9.93762 -9.93347 -9.93023 -9.92809 -9.92736 -9.92081 -9.91911 -9.91899 -9.91752 -9.91299 -9.90490 -7.89979 -5.91993 -5.91922 -5.91545 -1.01091 -0.96331 -0.95806 -0.93028 -0.91160 -0.82341 -0.80317 -0.75994 -0.74559 -0.72017 -0.70062 -0.68456 -0.66687 -0.64011 -0.62765 -0.61142 -0.60145 -0.58052 -0.56711 -0.54915 -0.53016 -0.49668 -0.48234 -0.47580 -0.46834 -0.46540 -0.45153 -0.44604 -0.43211 -0.42526 -0.42421 -0.42001 -0.41308 -0.40648 -0.40087 -0.39726 -0.39302 -0.38849 -0.37361 -0.37197 -0.36946 -0.35790 -0.35696 -0.35398 -0.35019 -0.34825 -0.34418 -0.32743 -0.32163 -0.31399 -0.30887 -0.30291 -0.30083 -0.29739 -0.29282 -0.28848 -0.28702 -0.27676 -0.25892 -0.25709 -0.25488 -0.23758 -0.22447 -0.20522 -0.18647 -0.10517 -0.07549 -0.07036 -0.06004 -0.03404 -0.02974 0.02009 0.04815 0.05682 0.06258 0.06559 0.07283 0.07457 0.07679 0.08704 0.09474 0.10456 0.10711 0.10962 0.11866 0.12078 0.12355 0.13014 0.13226 0.13534 0.14089 0.14833 0.14939 0.15760 0.16144 0.17025 0.17255 0.17799 0.17945 0.18981 0.19333 0.19574 0.19601 0.21089 0.21577 0.21966 0.22761 0.23346 0.23672 0.24312 0.24750 0.26062 0.26688 0.27162 0.27956 0.28185 0.29101 0.29591 0.29975 0.30963 0.31834 0.32143 0.32879 0.33763 0.34384 0.34709 0.35487 0.35687 0.36226 0.36323 0.37183 0.37437 0.37741 0.39073 0.39579 0.40439 0.40763 0.40831 0.41573 0.41979 0.42789 0.43460 0.44460 0.45185 0.45646 0.45826 0.47163 0.47632 0.48062 0.48744 0.50161 0.50461 0.52265 0.53010 0.53702 0.54366 0.54958 0.55952 0.56706 0.57288 0.57914 0.59157 0.59757 0.61159 0.61425 0.61594 0.62974 0.63398 0.63990 0.64759 0.65873 0.66960 0.68422 0.69543 0.70916 0.72086 0.72995 0.73517 0.75038 0.76770 0.77616 0.80102 0.81469 0.81911 0.83266 0.85017 0.85690 0.86647 0.87575 0.88461 0.89760 0.92781 0.92840 0.93710 0.94722 0.94934 0.95446 0.96780 0.98632 1.00513 1.01050 1.01760 1.02765 1.03829 1.05447 1.06636 1.08900 1.09683 1.10323 1.11449 1.13495 1.14640 1.16294 1.19477 1.19889 1.21478 1.24092 1.26206 1.28133 1.29916 1.32852 1.33652 1.34885 1.39343 1.42720 1.43994 1.46770 1.52009 1.53752 1.56277 1.69775 1.71330 5.00224 5.02118 5.06014 7.10067 22.29569 22.42834 22.49956 22.52951 22.55644 22.56249 22.58221 22.61489 22.61665 22.64761 22.66399 22.66678 22.69092 22.69410 22.70177 22.73364 22.75443 22.76622 41.35257 41.36629 41.42011 41.52157 41.54022 191.29467 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 S O O O O O 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 1.109863 -0.174287 -0.397870 -0.559767 -0.465710 -0.478369 0.298765 -0.288069 -0.510420 -0.309720 0.422235 -0.516694 -0.475180 0.051207 -0.502539 -0.775748 0.293970 -0.471801 -0.579630 0.314639 -0.354973 -0.498878 -0.356092 0.291650 0.227036 0.209080 0.246397 0.225396 0.237066 0.217986 0.237959 0.223462 0.250432 0.250798 0.227357 0.241815 0.243572 0.232032 0.240762 0.237003 0.247928 0.272562 0.266404 0.398370 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 S O O O O O C C C C C C C C C C C C C C C C C C 1.109863 -0.174287 -0.397870 -0.161397 -0.465710 -0.478369 0.298765 -0.061033 -0.054944 -0.084323 0.422235 -0.061642 -0.013759 0.051207 -0.001309 -0.063005 0.293970 -0.239769 -0.101865 0.314639 -0.107044 -0.226316 -0.089688 0.291650 0.00000 -2.27711633e+00 1.42639663e+00 -1.22215418e+00 4.65840357e+02 -6.86319511e+00 2.13557847e+02 3.65894603e+01 1.07859556e+01 1.76514039e+02 -13.9197 -4.5400 -0.3801 -0.0012 0.0013 0.0021 20.4333 21.2536 27.2707 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.8932 21.1434 26.9120 46.1988 57.4786 74.9623 99.0743 108.6532 135.1727 139.3156 143.8958 155.9416 191.3274 205.0762 222.6982 232.1646 256.8688 266.2713 274.9053 279.3845 291.0705 302.5832 319.4812 342.8012 373.3041 386.7662 411.1380 419.4854 439.4014 460.3295 472.9901 506.0113 526.2077 539.7671 544.6644 550.3808 573.0510 589.7948 603.3407 628.4299 687.8440 708.8520 715.0965 758.9045 787.5362 818.5618 821.2146 825.8353 837.4720 845.0808 855.4296 887.7705 902.0652 906.0349 931.8921 946.8806 959.8253 965.3108 972.4931 975.3536 979.9374 1005.9469 1017.6534 1038.3530 1055.6098 1058.0150 1081.7704 1091.4340 1110.5462 1118.6694 1144.3099 1161.6642 1169.7583 1183.8349 1195.8329 1200.2375 1203.1963 1216.6020 1236.8570 1244.8549 1254.0802 1263.4170 1268.4472 1278.0860 1288.6922 1293.3402 1313.7943 1327.3047 1330.6492 1348.8284 1373.3192 1382.8296 1386.8134 1421.7440 1430.3007 1449.4862 1458.7251 1464.1199 1469.6286 1472.5457 1484.9595 1492.0216 1534.2323 1594.6078 1655.9240 1713.5185 2899.1993 2907.6692 2947.6024 2980.9129 2982.0751 2987.6295 2998.3436 3001.6052 3012.0172 3047.7937 3058.8174 3060.5997 3075.4337 3080.9290 3092.4856 3114.3404 3134.1384 3143.1343 3173.3967 3451.2956 6.6379 9.1170 8.4830 5.0032 5.1509 6.5020 4.4889 5.1451 4.6166 5.1363 1.2525 3.8350 2.7491 3.7207 2.1327 3.8222 4.1328 2.9521 3.5714 3.3084 3.4610 3.5042 2.2326 4.4709 2.5901 4.7728 5.3043 4.0349 2.9498 4.7839 6.0140 5.2889 4.5336 3.1871 2.7860 4.3544 4.4648 4.2126 3.8539 4.2386 2.4857 3.8206 4.7333 4.2588 2.6687 1.6501 2.4346 1.4512 1.7438 9.1075 2.1584 2.5644 1.5069 2.7953 3.0234 14.9549 1.9875 1.5356 1.7823 1.9500 2.0752 2.1325 2.1520 1.8750 3.0060 2.4370 2.6655 1.1744 1.7772 1.5070 1.8487 1.8297 1.4725 1.6221 1.1920 1.4234 1.8566 2.4789 2.4364 1.8351 1.3646 1.4038 1.5098 1.4634 1.4528 1.8132 1.3825 1.5829 1.5361 1.9328 3.5420 1.3165 1.6660 3.8987 1.0837 1.1696 1.0770 1.1277 1.2968 1.6350 1.0865 1.0655 6.3046 6.5402 12.0718 7.7079 1.0808 1.0799 1.0620 1.0627 1.0959 1.0359 1.0602 1.0614 1.0635 1.0982 1.1032 1.0987 1.1014 1.1001 1.1002 1.0907 1.0892 1.0922 1.0962 1.0653 0.0015 0.0024 0.0036 0.0063 0.0100 0.0215 0.0260 0.0358 0.0497 0.0587 0.0153 0.0549 0.0593 0.0922 0.0623 0.1214 0.1607 0.1233 0.1590 0.1521 0.1728 0.1890 0.1343 0.3095 0.2127 0.4207 0.5283 0.4183 0.3356 0.5973 0.7927 0.7979 0.7396 0.5471 0.4870 0.7772 0.8639 0.8634 0.8266 0.9863 0.6929 1.1311 1.4261 1.4451 0.9752 0.6514 0.9674 0.5831 0.7206 3.8322 0.9306 1.1908 0.7224 1.3520 1.5470 7.8999 1.0788 0.8431 0.9931 1.0930 1.1741 1.2714 1.3131 1.1911 1.9735 1.6073 1.8378 0.8242 1.2914 1.1111 1.4262 1.4548 1.1871 1.3394 1.0043 1.2082 1.5836 2.1618 2.1960 1.6755 1.2645 1.3202 1.4312 1.4084 1.4216 1.7870 1.4059 1.6430 1.6025 2.0718 3.9359 1.4832 1.8878 4.6431 1.3062 1.4478 1.3502 1.4243 1.6502 2.0888 1.4116 1.3976 8.7436 9.7982 19.5030 13.3342 5.3526 5.3792 5.4364 5.5637 5.7420 5.4476 5.6157 5.6345 5.6844 6.0105 6.0815 6.0639 6.1379 6.1523 6.1990 6.2330 6.3040 6.3573 6.5039 7.4765 2.0273 0.8204 0.5894 2.4183 2.8647 9.9431 4.0429 16.6154 3.7450 0.9176 0.2477 22.4911 1.0166 16.8275 3.3168 16.0970 37.9690 14.1146 28.1356 8.0145 6.3211 17.1265 34.4074 14.0678 15.7179 29.3951 12.6282 4.8414 3.9100 13.2554 2.0114 62.0194 12.7021 83.5465 0.7383 125.2514 2.7399 0.6599 5.8223 0.6180 0.9322 6.3459 1.8817 1.5674 0.5452 15.1110 16.3166 11.0855 4.4898 102.9747 4.8847 2.9360 39.8238 16.7794 4.3749 70.3633 3.4737 1.7943 0.4571 9.0958 9.0330 43.6722 3.2056 12.6392 24.2327 42.3979 4.3516 204.8061 31.5584 10.4002 10.0302 45.2761 3.5086 7.1237 1.4499 1.2970 1.7237 32.8289 71.4353 1.4706 5.0744 31.3724 4.0229 1.9834 2.0172 4.2099 0.4766 0.7985 1.3935 14.9349 10.5225 15.7800 6.7960 11.8189 18.0741 17.5720 5.3575 7.1823 13.4729 23.2170 8.8395 10.0959 85.6496 157.8962 206.1611 4.9658 9.5001 31.1041 21.5211 26.9190 11.8107 11.9171 17.4313 18.4299 18.2161 20.4219 35.1212 9.2547 39.3973 17.7851 18.8471 33.1246 14.3924 1.4902 2.4278 106.2997 16 8 8 8 8 8 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 -0.10 0.00 0.07 0.05 -0.01 0.12 0.02 -0.06 -0.06 0.01 -0.03 0.19 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