Gaussian 09 GINC-KIMIK2106 CBGUSER 000003040 EM64L-G09RevD.01 12-Apr-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 453.19139999999976 -1 1 AuxInfo=1/0/N:25,17,18,30,28,29,23,26,27,21,24,22,15,14,20,16,12,19,13,1,2,10,11,9,7,4,5,6,8,3/E:(2,3)(5,6)(8,9)(20,21)(27,28)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,18.3,23.2,25.1,26.1,27.1,28.1/rA:46ClClSO1O1O1O1ONNN2CCCCC3CCC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s8;s3s9;s3;s9s13;s10s12;s4s9s15;s13;s13;s5s6s14;s7s10;s20;s11s21;s8s21;s22;s23;s1s24;s2s24;s26;s27;s28s29;s12;s14;s15;s17;s17;s17;s18;s18;s18;s10;s25;s25;s25;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17442.inp" -scrdir="/scratch/" chk=000003040.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000003040 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 35 35 32 16 16 16 16 16 14 14 14 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 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 3 3 0 0 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 5 6 7 8 8 9 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 17 17 17 18 18 18 20 21 21 22 23 24 24 25 25 25 26 27 28 28 29 29 30 26 27 12 13 16 19 19 20 11 23 12 14 16 15 20 40 22 15 31 14 17 18 19 32 16 33 34 35 36 37 38 39 21 22 23 24 25 26 27 41 42 43 28 29 30 44 30 45 46 1.7313 1.7313 1.8325 1.8614 1.21 1.2623 1.263 1.2307 1.3895 1.3576 1.4636 1.4449 1.3636 1.4659 1.4001 1.0118 1.3361 1.5376 1.0945 1.5453 1.538 1.5321 1.4987 1.097 1.5411 1.0958 1.0964 1.0951 1.0967 1.0963 1.097 1.0943 1.4691 1.3818 1.3483 1.4397 1.4693 1.397 1.3972 1.0944 1.0945 1.0947 1.395 1.395 1.3948 1.0871 1.3948 1.0871 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 11 12 12 14 15 15 20 8 3 3 3 9 9 15 3 3 3 14 14 17 9 9 9 13 13 19 10 10 10 12 12 16 4 4 9 13 13 13 34 34 35 13 13 13 37 37 38 5 5 6 7 7 10 20 20 22 11 11 21 8 8 21 22 22 26 23 23 23 41 41 42 1 1 24 2 2 24 26 26 30 27 27 30 28 28 29 3 8 9 9 9 10 10 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 13 23 14 16 16 20 40 40 22 9 15 31 15 31 31 14 17 18 17 18 18 13 19 32 19 32 32 12 16 33 16 33 33 9 15 15 34 35 36 35 36 36 37 38 39 38 39 39 6 14 14 10 21 21 22 23 23 21 24 24 21 25 25 26 27 27 41 42 43 42 43 43 24 28 28 24 29 29 30 44 44 30 45 45 29 46 46 94.3229 109.2822 118.5403 95.6301 126.4041 122.6705 117.96 118.9722 104.9852 104.9444 116.0161 115.0745 87.4663 112.9976 116.3048 106.795 107.3281 109.0929 110.6609 113.8686 108.8723 106.3161 103.8458 109.1542 115.5105 110.9342 110.5973 114.114 113.7518 113.1489 85.8141 115.2627 111.9994 132.7973 135.8604 90.9949 110.4579 112.545 111.6685 107.179 107.1216 107.6048 110.5181 111.2472 113.3537 107.0306 107.6455 106.7469 129.9196 115.2826 114.7978 122.2581 121.4605 116.2676 129.0616 124.735 106.2034 111.1433 120.2875 128.5692 108.3859 116.2455 135.3686 120.1778 120.1381 119.6841 110.4608 110.7613 111.4556 108.3331 107.9836 107.7246 122.1825 117.6605 120.1567 122.1737 117.6739 120.1524 120.0046 120.995 119.0004 120.0048 120.9856 119.0095 119.9975 120.0057 119.9969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 12 12 12 23 11 11 14 14 14 16 16 16 12 12 12 16 16 16 12 12 14 14 20 20 20 40 40 40 15 15 40 40 8 8 3 3 3 9 9 9 31 31 31 3 3 3 17 17 17 18 18 18 3 3 3 14 14 14 18 18 18 3 3 3 14 14 14 17 17 17 9 9 13 13 32 32 10 10 12 12 33 33 7 7 10 10 20 20 23 23 20 20 22 22 11 11 21 21 8 8 8 21 21 21 22 22 27 27 22 22 26 26 1 1 24 24 2 2 24 24 26 26 44 44 27 27 45 45 3 3 3 3 3 3 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 12 12 12 13 13 13 11 23 23 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 15 15 15 15 15 15 20 20 20 20 22 22 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 16 16 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 9 15 31 14 17 18 22 21 25 3 15 31 3 15 31 13 19 32 13 19 32 4 15 4 15 12 16 33 12 16 33 7 21 7 21 21 24 10 16 33 10 16 33 10 16 33 9 19 32 9 19 32 9 19 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 5 6 5 6 5 6 4 9 4 9 4 9 22 23 22 23 11 24 11 24 8 25 8 25 26 27 26 27 41 42 43 41 42 43 1 28 1 28 2 29 2 29 30 44 30 44 30 45 30 45 29 46 29 46 28 46 28 46 -3.7988 -98.3507 121.0441 -13.3789 105.3227 -136.866 0.0002 -0.001 -179.9894 23.2579 139.5286 -102.8841 -113.8352 2.4355 120.0228 -33.95 88.3483 -153.6713 88.7192 -148.9826 -31.0022 171.4316 -2.428 39.4271 -134.4325 134.2849 -129.4228 -0.1333 -53.0322 43.26 172.5496 -0.0064 178.6628 -172.6185 6.0507 0.0007 179.9841 -142.5589 103.2549 -9.1273 112.036 -2.1503 -114.5325 -2.4439 -116.6302 130.9876 26.8188 -87.762 145.3752 -89.6885 155.7307 28.8679 147.295 32.7142 -94.1486 -179.4779 -59.7296 61.4226 -63.301 56.4472 177.5995 62.5674 -177.6843 -56.5321 175.1051 -66.1414 54.1656 55.9268 174.6804 -65.0126 -68.0607 50.6929 170.9999 -62.7493 117.2443 53.2408 -126.7656 -179.7266 0.267 74.236 -112.2351 -171.2228 2.3061 -55.6317 117.8973 -151.3221 28.6692 29.9972 -150.0115 179.9912 0.0096 -0.0013 -179.9829 -179.9916 -0.0064 0.0013 179.9865 -89.9786 90.1129 90.0015 -89.9069 108.358 -131.6105 -11.6889 -71.6264 48.4051 168.3267 0.2819 -179.9045 -179.8093 0.0043 -0.1454 179.896 179.9458 -0.0128 179.8169 -0.1748 -0.0049 -179.9966 -179.9384 0.1046 0.022 -179.935 0.0141 179.9538 -179.994 -0.0543 -0.0226 -179.9624 179.9353 -0.0045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 126928 LenC2= 20406 LenP2D= 60795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 5.65D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00128377 0.00000064 0.00000056 0.00000000 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 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 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 3.45023 3.45229 3.60477 3.73400 2.36578 2.45784 2.43980 2.41136 2.79005 2.63945 2.78683 2.75940 2.65216 2.74779 2.61370 1.93196 2.55543 2.98699 2.07162 3.00908 2.92064 2.90613 3.00304 2.08707 2.99055 2.07823 2.09442 2.08719 2.08824 2.08835 2.09018 2.08223 2.82756 2.75224 2.63045 2.81213 2.81792 2.69268 2.68028 2.09027 2.08000 2.08460 2.64921 2.66635 2.67395 2.06066 2.66494 2.06506 2.06540 1.60484 1.90340 2.05337 1.66848 2.40723 2.17639 2.03170 2.06581 1.81497 1.80816 2.07855 1.91258 1.54137 2.01374 2.06389 1.84881 1.86892 1.88710 1.92198 1.98110 1.94934 1.84030 1.96372 1.91163 1.98707 1.88870 1.87089 2.00514 2.00048 1.91998 1.47980 2.01031 2.01676 2.32887 2.36940 1.58476 1.91058 1.93984 1.93874 1.89427 1.89131 1.88787 1.90953 1.92803 1.93391 1.91616 1.87156 1.90380 2.25520 2.04191 1.98607 2.14611 2.11958 2.01749 2.28352 2.16664 1.83181 1.96766 2.10977 2.20562 1.90686 2.04084 2.33529 2.11596 2.13785 2.02235 1.92855 1.91156 1.93153 1.85852 1.89448 1.93793 2.06854 2.06363 2.14883 2.08183 2.05831 2.14175 2.06913 2.13754 2.07297 2.07401 2.09227 2.11522 2.10646 2.05498 2.12015 -0.28162 -1.95255 1.87646 -0.09239 1.95861 -2.22164 -0.01016 0.01214 -3.11118 0.68697 2.77369 -1.40330 -1.98847 0.09825 2.20443 -0.77675 1.39884 -2.80543 1.63398 -2.47360 -0.39469 3.06132 -0.09809 0.55588 -2.60353 1.95836 -2.65146 -0.34406 -1.03431 0.63905 2.94645 0.20632 -2.93316 -3.08687 0.05684 0.00464 3.12983 -2.54091 1.73936 -0.28226 1.91588 -0.08704 -2.10866 -0.14529 -2.14821 2.11335 0.44733 -1.71357 2.49160 -1.56783 2.55446 0.47645 2.51526 0.35436 -1.72365 3.05790 -1.13298 0.96996 -1.22286 0.86945 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1.54137 2.01375 2.06389 1.84880 1.86892 1.88707 1.92197 1.98114 1.94935 1.84032 1.96369 1.91164 1.98712 1.88868 1.87087 2.00510 2.00051 1.92001 1.47982 2.01031 2.01673 2.32886 2.36942 1.58475 1.91058 1.93984 1.93875 1.89428 1.89130 1.88787 1.90954 1.92801 1.93392 1.91617 1.87155 1.90380 2.25520 2.04192 1.98606 2.14616 2.11970 2.01732 2.28329 2.16685 1.83184 1.96769 2.10992 2.20545 1.90684 2.04087 2.33528 2.11594 2.13786 2.02234 1.92851 1.91143 1.93162 1.85870 1.89440 1.93791 2.06855 2.06363 2.14881 2.08181 2.05831 2.14177 2.06918 2.13747 2.07300 2.07402 2.09227 2.11521 2.10641 2.05492 2.12025 -0.28160 -1.95254 1.87650 -0.09238 1.95861 -2.22165 -0.01021 0.01215 -3.11114 0.68694 2.77364 -1.40336 -1.98846 0.09824 2.20443 -0.77671 1.39894 -2.80538 1.63399 -2.47355 -0.39468 3.06133 -0.09809 0.55593 -2.60349 1.95864 -2.65117 -0.34376 -1.03420 0.63917 2.94658 0.20627 -2.93318 -3.08675 0.05698 0.00471 3.12981 -2.54085 1.73938 -0.28221 1.91591 -0.08704 -2.10863 -0.14527 -2.14822 2.11337 0.44730 -1.71360 2.49158 -1.56785 2.55443 0.47644 2.51520 0.35430 -1.72370 3.05791 -1.13296 0.96998 -1.22286 0.86946 2.97239 0.99512 3.08743 -1.09282 3.03602 -1.13579 0.97608 0.99030 3.10167 -1.06964 -1.19525 0.91612 3.02800 -0.38727 2.75745 1.70529 -1.43318 -2.48978 0.65493 1.20696 -1.91607 -3.06871 0.09144 -1.05346 2.10669 -2.82588 0.25449 0.31361 -2.88921 3.09150 -0.03252 0.00234 -3.12168 -3.10254 0.01644 -0.00890 3.11008 -1.85323 1.42092 1.26948 -1.73955 1.55891 -2.68212 -0.53997 -1.55874 0.48342 2.62556 0.14240 -2.92666 -3.12342 0.09071 -0.12347 2.96223 -3.13913 -0.05343 -3.12386 -0.07378 -0.05461 2.99548 3.06863 -0.01135 -0.01779 -3.09777 -0.02272 3.05886 -3.07624 0.00534 0.05753 -3.02177 3.13667 0.05737 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001090 0.000230 0.006278 0.001284 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.173241e-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 1 2 3 3 4 5 6 7 8 8 9 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 17 17 17 18 18 18 20 21 21 22 23 24 24 25 25 25 26 27 28 28 29 29 30 26 27 12 13 16 19 19 20 11 23 12 14 16 15 20 40 22 15 31 14 17 18 19 32 16 33 34 35 36 37 38 39 21 22 23 24 25 26 27 41 42 43 28 29 30 44 30 45 46 1.8258 1.8269 1.9076 1.9759 1.2519 1.3006 1.2911 1.276 1.4764 1.3967 1.4747 1.4602 1.4035 1.4541 1.3831 1.0223 1.3523 1.5806 1.0963 1.5923 1.5455 1.5379 1.5891 1.1044 1.5825 1.0998 1.1083 1.1045 1.105 1.1051 1.1061 1.1019 1.4963 1.4564 1.392 1.4881 1.4912 1.4249 1.4183 1.1061 1.1007 1.1031 1.4019 1.411 1.415 1.0905 1.4102 1.0928 1.093 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0009|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001 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 12 11 12 12 14 15 15 20 8 3 3 3 9 9 15 3 3 3 14 14 17 9 9 9 13 13 19 10 10 10 12 12 16 4 4 9 13 13 13 34 34 35 13 13 13 37 37 38 5 5 6 7 7 10 20 20 22 11 11 21 8 8 21 22 22 26 23 23 23 41 41 42 1 1 24 2 2 24 26 26 30 27 27 30 28 28 29 3 8 9 9 9 10 10 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 13 23 14 16 16 20 40 40 22 9 15 31 15 31 31 14 17 18 17 18 18 13 19 32 19 32 32 12 16 33 16 33 33 9 15 15 34 35 36 35 36 36 37 38 39 38 39 39 6 14 14 10 21 21 22 23 23 21 24 24 21 25 25 26 27 27 41 42 43 42 43 43 24 28 28 24 29 29 30 44 44 30 45 45 29 46 46 91.9505 109.0566 117.6495 95.5971 137.9243 124.6981 116.4076 118.3623 103.9902 103.6 119.0921 109.5826 88.3141 115.3787 118.2522 105.9293 107.0812 108.123 110.1215 113.5085 111.689 105.4416 112.5129 109.5284 113.8509 108.2147 107.194 114.8859 114.6189 110.007 84.7864 115.1822 115.552 133.4342 135.7566 90.7998 109.4683 111.1445 111.0819 108.5337 108.3638 108.1672 109.4082 110.468 110.8047 109.7877 107.2324 109.0798 129.2133 116.993 113.7934 122.9631 121.4429 115.5939 130.8361 124.1393 104.9549 112.7388 120.8808 126.3728 109.2551 116.9317 133.802 121.2355 122.4896 115.8724 110.498 109.5243 110.6683 106.4852 108.5458 111.0349 118.5185 118.237 123.1189 119.2802 117.9322 122.7132 118.5522 122.4718 118.7725 118.832 119.8782 121.1934 120.6914 117.7415 121.4755 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = -0.0011|-DE/DX = 0.0005|-DE/DX = 0.0006|-DE/DX = 0.0001|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = 0.0007|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001 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 13 13 13 12 12 12 23 11 11 14 14 14 16 16 16 12 12 12 16 16 16 12 12 14 14 20 20 20 40 40 40 15 15 40 40 8 8 3 3 3 9 9 9 31 31 31 3 3 3 17 17 17 18 18 18 3 3 3 14 14 14 18 18 18 3 3 3 14 14 14 17 17 17 9 9 13 13 32 32 10 10 12 12 33 33 7 7 10 10 20 20 23 23 20 20 22 22 11 11 21 21 8 8 8 21 21 21 22 22 27 27 22 22 26 26 1 1 24 24 2 2 24 24 26 26 44 44 27 27 45 3 3 3 3 3 3 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 12 12 12 13 13 13 11 23 23 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 15 15 15 15 15 15 20 20 20 20 22 22 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 16 16 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 9 15 31 14 17 18 22 21 25 3 15 31 3 15 31 13 19 32 13 19 32 4 15 4 15 12 16 33 12 16 33 7 21 7 21 21 24 10 16 33 10 16 33 10 16 33 9 19 32 9 19 32 9 19 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 5 6 5 6 5 6 4 9 4 9 4 9 22 23 22 23 11 24 11 24 8 25 8 25 26 27 26 27 41 42 43 41 42 43 1 28 1 28 2 29 2 29 30 44 30 44 30 45 30 45 29 46 29 46 28 46 28 -16.1354 -111.8729 107.5131 -5.2934 112.2202 -127.2907 -0.582 0.6955 -178.2572 39.3607 158.9208 -80.4034 -113.9311 5.629 126.3047 -44.5046 80.1479 -160.7394 93.6204 -141.727 -22.6143 175.4005 -5.6204 31.8498 -149.1711 112.2059 -151.9176 -19.7132 -59.2618 36.6146 168.8191 11.8212 -168.0579 -176.8643 3.2565 0.2656 179.3261 -145.5833 99.6578 -16.1725 109.7717 -4.9872 -120.8175 -8.3247 -123.0836 121.0862 25.63 -98.1803 142.7583 -89.8298 146.3599 27.2985 144.1137 20.3033 -98.7581 175.2046 -64.9148 55.5744 -70.0645 49.8161 170.3054 57.0132 176.8937 -62.617 173.9524 -65.0754 55.9266 56.7405 177.7126 -61.2854 -68.4809 52.4912 173.4932 -22.2103 157.9757 97.6826 -82.1314 -142.6766 37.5094 69.1526 -109.7849 -175.8232 5.2394 -60.358 120.7045 -161.9234 14.5653 17.9577 -165.5535 177.1304 -1.8681 0.1379 -178.8606 -177.7624 0.9438 -0.5115 178.1948 -106.1908 81.3948 72.733 -99.6814 89.4469 -153.5527 -30.8146 -89.1831 27.8173 150.5554 8.156 -167.6935 -178.9525 5.1979 -7.0617 169.7356 -179.8552 -3.0579 -178.9943 -4.245 -3.1337 171.6156 175.8168 -0.6557 -1.0214 -177.4939 -1.2959 175.274 -176.2428 0.3271 3.2937 -173.1465 179.718 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 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3.223741 4.923757 7.601088 0.000000 4.495683 3.643469 4.079995 3.300797 5.168873 6.128008 2.305207 4.580908 3.112613 0.000000 3.588612 3.590660 8.084526 7.066750 8.585396 9.604667 4.566268 1.389548 7.138776 4.298208 0.000000 5.624791 5.232731 1.832521 3.300468 2.976147 4.293066 4.140530 7.009582 1.463590 2.520859 6.532713 0.000000 8.210806 7.503668 1.861370 3.952903 2.941225 3.525819 6.205678 9.568563 2.393868 4.992749 9.188589 2.708699 0.000000 8.015619 6.395321 2.741367 3.131630 2.335694 2.330040 6.191252 9.045522 1.444949 4.535165 8.569889 2.500158 1.545346 0.000000 5.527814 4.735726 2.862531 2.552556 4.395397 5.290257 2.854765 5.987154 2.075403 1.465898 5.761045 1.537584 3.620386 3.359873 0.000000 6.802003 4.738834 3.347073 1.210042 4.093589 4.303124 4.091918 6.857013 1.363613 2.518634 6.603932 2.095980 3.249410 2.507196 1.541065 0.000000 9.025037 8.147197 2.745113 3.817425 4.433565 4.586507 6.194864 9.881063 3.192542 5.409850 9.707804 3.598960 1.538044 2.535927 3.948523 3.474374 0.000000 9.160237 8.732851 2.770876 5.401654 3.097295 3.679087 7.607404 10.934333 3.710427 6.382587 10.468914 3.943336 1.532116 2.579064 5.066292 4.728308 2.497479 0.000000 8.119324 6.463896 3.501759 4.263997 1.262274 1.262969 7.150208 9.548180 2.317451 5.226872 8.870875 3.150751 2.574733 1.498735 4.316318 3.589800 3.862869 2.916165 0.000000 4.175603 4.169600 5.002068 4.264250 6.491208 7.516374 1.230664 3.613689 4.434117 1.400066 3.671300 3.713478 6.098530 5.820596 2.514914 3.683618 6.327421 7.499079 6.594030 0.000000 3.679628 3.676055 6.287851 5.315070 7.385223 8.402895 2.357953 2.194469 5.527699 2.436999 2.241981 4.860342 7.395451 6.962262 3.818756 4.824829 7.724428 8.763958 7.555791 1.469091 0.000000 3.050847 3.049963 6.754935 5.959871 7.319988 8.404441 3.622534 2.162428 5.855043 3.025342 1.336095 5.199538 7.864186 7.283158 4.478826 5.383520 8.419547 9.136365 7.612279 2.574127 1.381824 0.000000 4.441429 4.439293 7.480731 6.197410 8.709336 9.635375 2.929288 1.357626 6.731453 3.657281 2.240515 6.123658 8.567924 8.158221 4.953740 5.886446 8.752074 9.975501 8.825607 2.496645 1.348272 2.183357 0.000000 2.743246 2.743347 6.261793 5.919274 6.324911 7.527591 4.354757 3.542351 5.323224 3.059384 2.407927 4.661073 7.339772 6.675081 4.360123 5.176638 8.133105 8.475412 6.750012 3.205204 2.542197 1.439691 3.593122 0.000000 5.647719 5.645194 8.109468 6.620419 9.687274 10.515467 3.134680 2.401273 7.485598 4.521844 3.604997 6.926561 9.146304 8.857798 5.589629 6.477781 9.093519 10.599029 9.705050 3.235666 2.606931 3.645689 1.469272 5.034845 0.000000 1.731265 4.030361 6.146896 6.743095 6.248497 7.801131 4.853842 4.398790 5.721049 3.733747 3.273730 4.798076 7.441186 6.964492 4.820506 5.824370 8.372046 8.412959 6.912831 3.875020 3.412720 2.458965 4.454738 1.397034 5.847439 0.000000 4.030425 1.731315 6.346575 5.480666 5.799234 6.689533 5.096700 4.398989 4.904123 3.300575 3.274340 4.599949 7.106024 6.183243 4.434919 4.842070 7.966990 8.211643 6.096260 3.873301 3.411675 2.458649 4.454171 1.397235 5.846834 2.416047 0.000000 2.680575 4.520193 6.119897 7.133803 5.637355 7.294455 5.926114 5.735186 5.732479 4.476783 4.530176 4.875517 7.316352 6.794590 5.302355 6.139839 8.448429 8.085748 6.455746 4.944879 4.686837 3.737257 5.800443 2.419847 7.196128 1.394962 2.789763 0.000000 4.520133 2.680796 6.320244 5.954726 5.134774 6.091021 6.126494 5.735354 4.917337 4.122336 4.530655 4.680510 6.975040 5.991111 4.954278 5.217182 8.047070 7.875914 5.572495 4.943434 4.686027 3.737042 5.799981 2.419959 7.195600 2.789766 1.394951 2.415881 0.000000 3.987809 3.987977 6.207720 6.774047 5.044094 6.429065 6.488977 6.297976 5.346782 4.644245 5.042513 4.818208 7.083183 6.313744 5.363791 5.860650 8.289197 7.810775 5.771621 5.400323 5.207962 4.233987 6.367320 2.794298 7.783087 2.416087 2.416075 1.394831 1.394824 0.000000 4.917808 4.854650 2.501210 4.075571 2.793217 4.436236 4.475221 6.772371 2.142825 2.646126 6.104349 1.094492 3.501843 3.140245 2.248021 2.885361 4.594770 4.498461 3.308472 3.834242 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8.010193 10.018389 3.854206 6.003022 3.911866 2.593592 8.634029 11.483353 4.183068 7.149393 10.774805 4.696788 2.171573 2.828772 5.979913 5.362253 2.860519 1.105105 2.893355 8.298899 9.361108 9.480638 10.682923 8.529199 11.494576 7.635342 8.608933 6.728592 7.856747 6.848463 5.007733 3.050810 6.392937 2.633557 3.838761 3.297301 0.000000 7.835993 10.560216 3.067262 6.418930 4.687533 4.136124 8.117021 11.330708 4.543049 7.080466 10.806705 4.551623 2.185868 3.575225 5.825764 5.612811 2.748289 1.106074 3.989617 8.023745 9.193962 9.521113 10.415230 8.787966 11.049120 7.846297 9.129801 7.185985 8.617268 7.610088 4.913337 4.078376 5.975863 3.025952 3.788762 2.584510 1.808939 0.000000 6.571324 9.430381 2.981834 6.123804 3.100053 2.939149 7.728637 10.378133 3.864467 6.378548 9.678997 3.854294 2.186971 2.885119 5.359133 5.182985 3.509247 1.101868 2.651254 7.388861 8.354259 8.438790 9.631793 7.539075 10.462008 6.476117 7.861565 5.660544 7.248868 6.108069 3.870673 3.655492 5.804082 3.809128 4.360613 3.812101 1.776749 1.798413 0.000000 3.701772 3.568611 4.715654 3.412366 4.420378 6.187665 3.232381 4.614355 3.149906 1.022349 4.012349 2.859611 5.426233 4.529056 2.117031 2.718114 6.177038 6.621649 4.976512 2.074042 2.555830 2.680686 3.924337 2.292915 5.036433 2.692475 2.620655 3.241517 3.212186 3.449733 2.819115 5.075963 2.997372 6.901685 5.647214 6.864818 7.197907 7.358217 6.453824 0.000000 5.459532 6.824795 7.965677 8.062109 9.239826 11.261290 3.267959 2.984129 8.029534 5.044448 4.223754 6.969019 9.606661 9.397573 6.041601 7.449774 10.170103 10.684835 9.971972 3.667037 3.182768 4.244683 2.145295 5.623895 1.106123 6.152774 6.706175 7.480288 7.967429 8.286000 6.828669 10.110148 5.793281 11.179331 9.606650 10.357831 11.589795 10.999192 10.443972 5.553384 0.000000 5.962653 6.153466 7.572738 6.874827 8.954112 10.772994 2.520596 3.338930 7.314071 4.294681 4.446846 6.476887 9.032657 8.743159 5.243380 6.477204 9.394555 10.282711 9.511548 2.993020 2.865053 4.177170 2.128896 5.477629 1.100687 6.215328 6.290502 7.434349 7.522538 8.004523 6.575936 9.303515 4.920247 10.355871 8.683457 9.642766 11.114998 10.637459 10.200089 4.872044 1.768048 0.000000 6.407237 6.242749 9.068345 8.273276 9.975776 11.946856 4.114998 2.593115 8.659996 5.530841 4.018968 7.831597 10.516058 10.095502 6.699391 7.890341 11.004567 11.708720 10.681148 4.245136 3.459614 4.326105 2.145154 5.796413 1.103124 6.681072 6.604873 8.017004 7.968452 8.575980 7.745638 10.679422 6.548436 11.944516 10.321301 11.309164 12.526135 12.125633 11.515929 5.863820 1.793484 1.816599 0.000000 2.934512 5.725230 5.037536 6.036486 2.352350 4.623338 6.287508 6.779450 4.139482 4.524558 5.660660 3.797582 5.361259 4.503140 4.756244 5.047297 6.783821 5.661936 3.642441 5.317718 5.390405 4.710444 6.609789 3.477510 7.893672 2.189958 3.901332 1.090455 3.430934 2.162562 2.818532 5.360664 5.707437 7.299229 6.899787 7.464155 6.110176 6.523561 4.900978 3.973770 8.025519 8.079973 8.746193 0.000000 5.723340 2.889073 7.469274 5.266775 4.815328 6.059875 7.127904 6.689795 5.114355 4.964481 5.445450 5.678607 7.266587 5.773121 5.606328 5.138454 8.140821 8.106060 5.373074 5.890520 5.643638 4.713419 6.756911 3.462645 8.138360 3.897654 2.172837 3.451213 1.092782 2.186147 5.367111 5.919813 6.651732 8.402225 7.787559 9.122809 8.207503 9.136090 7.809585 3.958151 8.802837 8.220339 8.650834 4.338088 0.000000 4.930488 4.966501 6.152373 5.499176 2.661796 4.091561 7.330917 7.615091 4.222707 5.117192 6.348713 4.687118 5.798969 4.420050 5.334900 4.938689 6.986820 6.252466 3.456803 6.200008 6.246515 5.416193 7.526815 3.946918 8.897926 3.399141 3.430358 2.153262 2.189260 1.092962 4.135938 4.823013 6.427384 7.217171 6.972198 7.915044 6.330352 7.304324 5.749800 4.273037 9.302614 8.982202 9.629186 2.448653 2.547443 0.000000 0.2174187 0.0925991 0.0828130 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= 341 341 341 341 341 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 126928 LenC2= 20573 LenP2D= 61403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 6.05D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 343 343 343 343 343 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -2589.63577871919 -2587.06464627184 2.571132447355 -2589.14153412092 -2.076887849077 -2580.41361293931 8.727921181605 -2590.25389264407 -9.840279704762 -2590.24903884005 0.004853804022 -2590.32116402849 -0.072125188438 -2590.32295672714 -0.001792698652 -2590.32361431702 -0.000657589882 -2590.32369362203 -0.000079305003 -2590.32370990481 -0.000016282782 -2590.32371739136 -0.000007486550 -2590.32372064027 -0.000003248912 -2590.32379388429 -0.000073244024 -2590.32379197748 0.000001906810 -2590.32379534524 -0.000003367761 -2590.32379534182 0.000000003421 -2590.32379555479 -0.000000212965 -2590.32379557779 -0.000000022997 -2590.32379557908 -0.000000001290 -2590.32379557926 -0.000000000182 -2590.32379557944 -0.000000000186 -2590.32379558 22 2.583545104227e+03 -1.330201366540e+04 4.542592862039e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2042232133. IVT= 403834 IEndB= 403834 NGot= 2818572288 MDV= 799089624 LenX= 799089624 LenY= 798962447 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= 63546 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.86808890e+00 9.08693845e-01 1.20117348e+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 45 46 17 17 16 8 8 8 8 8 7 7 7 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 -0.018687532 0.016172782 0.028927226 -0.004658900 0.019551386 -0.034428297 -0.007818631 0.000079041 0.037850957 0.002567569 0.037218099 -0.056141566 -0.020388335 -0.031014176 0.037645088 0.021589608 -0.018428381 -0.037325961 0.005323438 0.052579208 0.029906099 -0.035484573 0.013276228 -0.008213310 0.014943518 -0.000547688 -0.008117224 -0.009577872 0.022092430 0.013742364 -0.017233643 -0.044098021 -0.004873214 -0.003476530 -0.011255791 0.001519706 0.018660545 0.008943959 0.000036504 -0.000830969 0.006001614 -0.005251116 -0.035739672 -0.001921155 -0.004702001 -0.011369527 -0.006524635 0.032124165 0.001613844 0.004743661 -0.003643861 0.005332561 -0.004571127 0.003871440 0.020895093 0.000917137 -0.006771053 0.016489782 -0.041288651 -0.024965162 0.045935241 0.017036824 0.007942400 -0.012366336 -0.019645537 -0.005994952 -0.015721367 0.037278077 -0.000764417 -0.003843154 0.000964639 0.000741950 -0.001389570 0.010170440 -0.001010052 0.017668380 -0.020464342 -0.016555662 0.008015727 -0.025836078 0.021485701 0.003192737 -0.009354942 0.010237231 0.008033299 -0.009128541 -0.009571061 0.002322240 -0.004170936 0.000318019 0.002302624 -0.002775897 0.008316437 0.001589740 0.002293755 -0.002482337 -0.006816189 0.000255132 0.003123775 0.006397770 -0.000198778 -0.005467727 -0.005895425 0.001688362 -0.002289140 0.000077520 0.001378956 0.006187148 0.003839877 0.000150094 -0.006367954 0.000704623 0.006383831 0.004737882 -0.006151378 -0.005170847 -0.003392210 0.002046310 -0.005841559 -0.004447883 0.002939703 0.004034736 0.005117897 0.005591267 0.003696175 0.000306611 -0.005671504 -0.001992683 -0.002315840 -0.000820779 -0.000009130 0.005397041 0.002081677 0.000815460 -0.004806487 0.003787192 -0.003483131 0.000362842 0.056141566 0.016407691 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2590.39181607020 -2590.39181711658 -0.000001046383 -2590.39200410577 -0.000186989187 -2590.39199937913 0.000004726642 -2590.39200548667 -0.000006107546 -2590.39200538056 0.000000106117 -2590.39200552683 -0.000000146275 -2590.39200553543 -0.000000008599 -2590.39200553590 -0.000000000468 -2590.39200553615 -0.000000000254 -2590.39200553610 0.000000000056 -2590.39200554 11 2.580894538465e+03 -1.329794573114e+04 4.542543149368e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2042232133. IVT= 403834 IEndB= 403834 NGot= 2818572288 MDV= 799089624 LenX= 799089624 LenY= 798962447 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= 63546 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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0.46874 -0.36410 0.15797 0.33202 0.29518 -0.38013 0.60057 0.18290 0.05447 0.34665 0.67727 -0.22408 -0.11269 0.63697 0.02014 -0.67450 -0.28306 -0.08563 0.11776 -0.11908 -0.04929 -0.12568 -0.40962 0.00525 0.36012 -0.59151 -0.39832 0.18552 0.89413 -1.38279 0.18361 -0.27004 -0.45053 -0.70361 -1.24856 0.24736 -0.80288 2.28568 0.33451 -0.44839 -0.37728 -0.68086 1.38096 1.20389 -0.87753 0.71188 -0.59250 0.21594 3.05285 -0.19019 0.18610 0.03284 0.03572 0.20367 -0.16857 0.16258 -0.03260 -0.01606 0.00866 0.00104 0.12340 -0.03636 0.02116 0.03468 -0.01262 0.01383 -0.18782 -0.02534 -0.07236 0.03037 -0.04738 -0.02188 -0.08621 -0.06543 -0.05017 0.02655 0.04670 0.00852 0.02050 0.00093 -0.03620 0.02720 0.07791 -0.01908 -0.04675 0.01148 -0.04465 0.00273 0.00934 -0.00367 0.00484 0.00266 0.00890 0.01549 0.00809 0.00134 -0.04238 -0.00504 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74384 1.22401 0.97488 1.00968 1.08992 0.93162 1.80228 1.80008 1.78500 0.22735 0.22759 0.22876 0.91717 0.88812 0.69663 0.94653 0.91508 0.63241 0.74383 1.22401 0.97480 1.00980 1.09048 0.92458 1.79731 1.80125 1.78887 0.22778 0.22768 0.22844 0.85348 0.90142 0.74608 0.85785 0.94441 0.70118 0.74106 1.22732 0.97823 1.00799 1.06881 0.87525 1.78828 1.80540 1.80097 0.21316 0.21037 0.21125 0.56079 0.78199 0.72279 0.35547 0.80893 0.70343 1.13252 0.85919 0.97631 0.84324 1.18584 1.14701 1.04583 0.41228 0.39221 0.22563 1.13246 0.85930 0.95737 0.87145 1.06895 1.25077 1.06950 0.29566 0.46893 0.41662 1.13251 0.85925 0.96306 0.86826 1.06976 1.21366 1.09470 0.32528 0.41241 0.43910 1.13251 0.85921 0.96973 0.86688 1.30352 1.02212 1.05265 0.46838 0.24289 0.37697 1.13264 0.85894 0.97885 0.91792 1.17989 0.94140 1.21935 0.35881 0.18833 0.44677 1.15940 0.83074 0.84293 0.69086 1.00535 1.08308 0.94579 0.17707 0.25833 0.06410 1.15914 0.83109 0.82405 0.73335 0.95657 1.03348 1.12853 0.07456 0.20832 0.40814 1.16045 0.82947 0.94845 0.85918 0.94529 0.82814 0.92191 0.10471 0.14580 0.27766 1.17451 0.81394 0.72950 0.74614 0.84531 0.88273 0.81173 0.13682 0.22992 0.07546 1.17463 0.81391 0.72403 0.65909 0.80690 0.83921 0.82379 0.07606 0.10318 0.05687 1.17444 0.81394 0.73783 0.62355 0.77583 0.89388 0.90599 0.08714 0.06298 0.14757 1.17437 0.81400 0.73631 0.60359 0.78256 0.95788 0.85374 -0.02694 0.23355 0.06327 1.17460 0.81403 0.78768 0.28331 0.83056 0.77210 0.86303 0.16527 0.15669 0.08221 1.17429 0.81423 0.72705 0.68293 0.90016 0.88894 0.90694 0.19754 0.18808 0.21207 1.17425 0.81426 0.72613 0.68973 0.90222 0.91254 0.89422 0.20366 0.16172 0.20240 1.17462 0.81401 0.79686 0.21542 0.84040 0.84391 0.75742 0.07167 0.18227 0.19218 1.17449 0.81381 0.78186 0.29120 0.88234 0.85008 0.76567 0.09308 0.06231 0.13570 1.17426 0.81384 0.74501 0.49560 0.90904 0.87523 0.85764 0.02223 -0.05662 0.25429 1.17435 0.81373 0.76245 0.42566 0.86991 0.91127 0.80389 -0.01775 -0.07926 0.27267 1.17452 0.81380 0.78050 0.35640 0.84856 0.86341 0.78626 0.02528 -0.10451 0.17677 1.17426 0.81382 0.74422 0.41611 0.87284 0.86415 0.89217 0.07211 0.04833 -0.38182 1.17414 0.81434 0.72545 0.71780 0.94718 0.86861 0.93769 0.20390 0.16653 0.21809 1.17450 0.81374 0.73998 0.75500 0.90724 0.85487 0.76671 0.13092 0.20425 -0.01863 1.17450 0.81377 0.73968 0.75347 0.85461 0.86719 0.80671 0.12990 0.18581 -0.01733 1.17440 0.81398 0.76059 0.52705 0.86884 0.79125 0.94913 0.03987 0.13439 0.14665 1.17437 0.81406 0.75194 0.52350 0.85288 0.81940 0.94866 0.05710 0.16691 0.15761 1.17445 0.81408 0.76433 0.54749 0.89519 0.79931 0.89568 0.13453 0.20985 -0.04019 0.50977 0.15906 0.50943 0.23751 0.50651 0.19701 0.50933 0.28014 0.51041 0.24249 0.51071 0.27482 0.50436 0.25143 0.51154 0.30085 0.50787 0.23065 0.49235 0.16783 0.50315 0.24751 0.50051 0.21994 0.50651 0.26576 0.50108 0.17221 0.51102 0.23163 0.50670 0.20748 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 Cl Cl S O O O O O N N N 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 -0.040967 -0.043256 0.138511 -0.220061 -0.391025 -0.377981 -0.294871 -0.222903 -0.057652 -0.357222 -0.021070 -0.446063 -0.077694 -0.223146 -0.192334 0.070523 -0.692234 -0.681136 0.111249 0.149478 -0.090523 0.063083 0.279001 0.483819 -0.773747 -0.328561 -0.308301 -0.206156 -0.266437 -0.194726 0.331172 0.253059 0.296479 0.210529 0.247096 0.214470 0.244206 0.187609 0.261475 0.339814 0.249338 0.279552 0.227727 0.326708 0.257345 0.285819 -1.00000 -2.63805162e+00 1.32975058e+00 -1.49966129e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.7053 3.3799 -0.3812 7.5186 -267.6076 -225.7829 -215.5047 13.1114 -2.8181 6.1723 -31.3092 10.5155 20.7937 13.1114 -2.8181 6.1723 -52.5505 -2.3758 -23.6761 -91.8836 193.4235 -6.4552 -20.6432 -29.3935 -35.3633 17.8422 -13392.5602 -4053.2399 -2593.2951 343.0920 -694.3561 208.1509 -229.3212 -628.7583 -193.1496 -2924.8636 -2470.4976 -1081.9813 -55.4910 -233.6690 -51.1682 0 -2590.3920055 8.643E-9 3.531E-4 -23.2776288,7.8180278,15.459601,9.7480027,-2.09516,4.5889582 C01 [X(C19H16Cl2N3O5S1)] -2.6730022 1.3679428 -0.01784 @ 0.000003376 -0.000152200 -0.000058904 0.000108316 -0.000125142 -0.000010851 0.000040316 -0.000379754 -0.000166271 0.000005504 -0.000153467 0.000584709 -0.000220074 0.000212940 0.000415327 -0.000587658 0.000124746 0.000205203 0.000013954 -0.000188714 0.000068899 0.000168574 0.000120563 -0.000104935 -0.000218586 0.000535402 0.001234784 -0.000604496 -0.000097336 0.000250553 0.000385425 0.000013022 0.000051342 0.000941190 0.000216379 -0.000119856 -0.000168966 0.000723934 0.000593697 -0.000459239 -0.001119039 -0.000685340 -0.000648480 -0.000142126 0.000250491 0.000422175 0.000101236 -0.000906148 -0.000196914 -0.000367069 -0.000000873 -0.000400744 -0.000175082 -0.000346887 0.001248058 0.000503023 -0.000933898 0.000004065 0.000344680 -0.000460482 -0.000080426 -0.000053409 -0.000199810 0.000191700 0.000120875 0.000184140 0.000223047 -0.000156116 0.000428674 -0.000290822 0.000237513 0.000102662 0.000042571 -0.000076500 0.000176170 -0.000128675 0.000460987 -0.000039812 0.000109008 -0.000135201 -0.000211842 0.000157355 -0.000381667 -0.000900196 -0.000706322 0.000688360 -0.000231123 -0.000088749 -0.000257133 0.000582743 -0.000172635 0.000038355 -0.000023272 0.000100424 0.000032988 0.000223379 0.000180180 -0.000319294 -0.000134415 0.000054487 0.000098431 -0.000028239 0.000063384 0.000008208 -0.000005009 0.000003332 0.000019547 -0.000041382 0.000145942 0.000039994 0.000034300 0.000112600 -0.000001680 0.000064204 -0.000012753 0.000091268 -0.000010542 0.000062004 -0.000336319 0.000045870 -0.000248817 -0.000220750 -0.000046595 0.000137641 -0.000010466 -0.000189659 -0.000010677 0.000184208 -0.000180666 0.000200094 0.000152398 0.000707599 0.000029259 -0.000186502 -0.000018291 0.000091052 -0.000034092 -0.000149453 453.19139999999976 AuxInfo=1/0/N:25,17,18,30,28,29,23,26,27,21,24,22,15,14,20,16,12,19,13,1,2,10,11,9,7,4,5,6,8,3/E:(2,3)(5,6)(8,9)(20,21)(27,28)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,18.3,23.2,25.1,26.1,27.1,28.1/rA:46ClClSO1O1O1O1ONNN2CCCCC3CCC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s8;s3s9;s3;s9s13;s10s12;s4s9s15;s13;s13;s5s6s14;s7s10;s20;s11s21;s8s21;s22;s23;s1s24;s2s24;s26;s27;s28s29;s12;s14;s15;s17;s17;s17;s18;s18;s18;s10;s25;s25;s25;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000003040 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H16Cl2N3O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 453.19139999999976 -1 1 AuxInfo=1/0/N:25,17,18,30,28,29,23,26,27,21,24,22,15,14,20,16,12,19,13,1,2,10,11,9,7,4,5,6,8,3/E:(2,3)(5,6)(8,9)(20,21)(27,28)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,18.3,23.2,25.1,26.1,27.1,28.1/rA:46ClClSO1O1O1O1ONNN2CCCCC3CCC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s8;s3s9;s3;s9s13;s10s12;s4s9s15;s13;s13;s5s6s14;s7s10;s20;s11s21;s8s21;s22;s23;s1s24;s2s24;s26;s27;s28s29;s12;s14;s15;s17;s17;s17;s18;s18;s18;s10;s25;s25;s25;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24779.inp" -scrdir="/scratch/" chk=000003040-Freq.chk nprocshared=8 mem=21GB #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 000003040 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 35 35 32 16 16 16 16 16 14 14 14 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 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 3 3 0 0 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001350 0.000369 0.132493 0.025519 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.527706e-04 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3584.1160249760 356 820 356 121 121 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 453.19139999999976 AuxInfo=1/0/N:25,17,18,30,28,29,23,26,27,21,24,22,15,14,20,16,12,19,13,1,2,10,11,9,7,4,5,6,8,3/E:(2,3)(5,6)(8,9)(20,21)(27,28)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,18.3,23.2,25.1,26.1,27.1,28.1/rA:46ClClSO1O1O1O1ONNN2CCCCC3CCC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s8;s3s9;s3;s9s13;s10s12;s4s9s15;s13;s13;s5s6s14;s7s10;s20;s11s21;s8s21;s22;s23;s1s24;s2s24;s26;s27;s28s29;s12;s14;s15;s17;s17;s17;s18;s18;s18;s10;s25;s25;s25;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.602987 0.000000 5.480300 8.198899 0.000000 6.763982 5.689296 4.518567 0.000000 4.811583 6.700428 3.918081 4.973323 0.000000 7.138480 8.307033 4.744094 5.432136 2.341328 0.000000 4.622376 5.897881 5.053195 5.019620 6.778159 8.491396 0.000000 4.564157 4.458247 8.426424 7.695896 8.367232 10.495261 4.305742 0.000000 5.295858 6.157155 2.671438 2.439872 2.787091 3.646090 5.018201 7.667416 0.000000 3.878704 4.401204 4.228560 3.347608 4.809951 6.507762 2.337054 4.688397 3.138020 0.000000 3.811172 3.488379 8.074406 7.276978 7.383297 9.534004 4.730030 1.476429 7.046874 4.382382 0.000000 4.262245 6.295821 1.907564 3.382172 3.084714 4.518227 4.055803 6.906023 1.474726 2.558736 6.412503 0.000000 6.685260 8.563684 1.975947 4.256397 3.447706 3.260278 6.548210 9.694804 2.430209 5.204442 9.148481 2.792803 0.000000 6.203009 7.300003 2.857786 3.388517 2.468451 2.418216 6.389593 9.026126 1.460211 4.579490 8.318479 2.511108 1.592336 0.000000 4.625224 5.582325 3.011529 2.628742 4.368312 5.722413 2.917134 6.089318 2.129815 1.454068 5.806563 1.580649 3.919950 3.523872 0.000000 5.699376 5.636980 3.425462 1.251918 4.067383 4.882630 4.348291 7.172914 1.403461 2.556542 6.718452 2.132662 3.461727 2.672868 1.582530 0.000000 7.933346 9.276294 2.843779 4.192844 4.854726 4.289627 6.968833 10.477449 3.223217 5.836335 10.060674 3.764525 1.545537 2.572441 4.422798 3.753647 0.000000 7.246349 9.671432 2.856537 5.728904 3.671141 3.064354 7.778224 10.747524 3.730645 6.468812 10.120685 3.936198 1.537857 2.618035 5.280828 4.920975 2.551565 0.000000 5.952055 7.348732 3.771148 4.598469 1.300634 1.291090 7.232931 9.262886 2.536644 5.265180 8.352268 3.283987 2.665954 1.589139 4.524124 3.857733 3.922312 2.893034 0.000000 3.843479 4.713524 5.018386 4.527612 5.970467 7.796473 1.276034 3.712741 4.440718 1.383113 3.795288 3.609669 6.304376 5.861843 2.513365 3.829291 6.895095 7.523938 6.529496 0.000000 3.540996 3.989219 6.257602 5.586229 6.542911 8.554383 2.420556 2.273932 5.485127 2.437188 2.339306 4.715598 7.490248 6.879546 3.817149 4.965161 8.214055 8.621026 7.295080 1.496281 0.000000 3.092860 3.134344 6.786501 6.008240 6.206795 8.316931 3.791947 2.230212 5.702383 3.071473 1.352276 5.083532 7.815878 6.993328 4.481189 5.387750 8.711042 8.828925 7.110088 2.685143 1.456423 0.000000 4.406826 4.688964 7.421474 6.779641 7.900905 9.940089 2.957453 1.396735 6.833604 3.732573 2.340368 6.007301 8.773940 8.238509 5.044807 6.239119 9.440560 9.903060 8.676379 2.552291 1.391973 2.259442 0.000000 2.801434 2.807792 6.334654 5.535545 5.001846 7.102487 4.557496 3.668571 4.934683 3.060770 2.471606 4.531858 7.074115 6.073752 4.267489 4.872783 8.093749 7.985668 5.959721 3.318221 2.627978 1.488117 3.707598 0.000000 5.556070 5.979711 7.991118 7.480263 9.043128 11.009268 3.071463 2.461945 7.707885 4.608356 3.734651 6.808255 9.483389 9.127866 5.722145 6.997993 9.996285 10.654571 9.733369 3.267924 2.652287 3.742351 1.491177 5.164620 0.000000 1.825782 4.107905 5.594322 5.745411 4.019672 6.282583 4.866447 4.610734 4.522710 3.322840 3.486049 3.956677 6.352772 5.466258 4.192073 4.852160 7.557157 7.058291 5.134675 3.746795 3.400584 2.538499 4.541360 1.424907 5.914917 0.000000 4.098352 1.826871 6.887661 5.234829 5.062069 6.886764 5.428470 4.552529 4.983590 3.597971 3.321151 4.999623 7.271717 6.035600 4.676271 4.834354 8.203168 8.226944 5.874925 4.153031 3.601852 2.548263 4.652539 1.418341 6.082758 2.409534 0.000000 2.778629 4.639568 5.391115 5.618241 2.893273 5.109156 5.832123 5.974243 4.095262 3.955945 4.786637 3.842537 5.755642 4.726453 4.455011 4.736580 7.057570 6.294661 4.073658 4.733567 4.646706 3.833232 5.872369 2.485672 7.228884 1.401904 2.813839 0.000000 4.630724 2.782660 6.775571 5.124875 4.255576 5.862836 6.347034 5.934035 4.641283 4.226583 4.663904 4.957967 6.802734 5.414436 4.957614 4.756818 7.791296 7.627282 5.007182 5.095119 4.817228 3.846976 5.975373 2.483065 7.387911 2.805043 1.410972 2.455191 0.000000 4.097007 4.097854 6.022684 5.286646 3.049201 4.844691 6.493267 6.524852 4.143402 4.348792 5.257021 4.372337 5.997057 4.682254 4.815563 4.667222 7.171375 6.612435 3.983004 5.312819 5.224293 4.333619 6.473391 2.857956 7.868464 2.421524 2.428726 1.414992 1.410227 0.000000 3.320650 6.070335 2.498468 4.211565 2.633852 4.533519 4.276827 6.527408 2.182290 2.739291 5.898981 1.096252 3.417643 3.017094 2.310988 2.983734 4.630145 4.245508 3.255219 3.663482 4.491596 4.624748 5.789837 3.947078 6.730914 3.110343 4.567121 2.966023 4.516843 3.753694 0.000000 7.156029 7.551770 3.746238 3.199609 3.268159 2.543194 7.028814 9.672763 2.104790 5.171275 8.961620 3.417040 2.203340 1.104428 4.113485 2.898962 2.568649 3.169755 2.186952 6.499073 7.526182 7.640781 8.880313 6.706777 9.753892 6.253942 6.466870 5.481532 5.757416 5.185975 4.020637 0.000000 5.233560 6.370273 3.072373 3.100761 5.293954 6.514836 2.533439 6.358573 2.947446 2.101904 6.319442 2.277547 4.237448 4.196553 1.099754 2.283687 4.474935 5.616850 5.358849 2.645886 4.119592 5.061803 5.156681 5.106960 5.549909 5.075198 5.615184 5.458971 6.010189 5.899763 3.083425 4.737458 0.000000 8.747525 9.778627 3.849622 4.631948 5.170781 4.084467 7.962468 11.337018 3.833873 6.670950 10.841075 4.628602 2.181480 2.885636 5.303526 4.394631 1.108320 2.770302 4.047400 7.810356 9.083953 9.489804 10.345663 8.764512 10.957230 8.231582 8.731951 7.590496 8.172489 7.545842 5.430969 2.518662 5.449072 0.000000 7.844862 8.680129 3.057968 3.320379 5.133744 4.807115 6.351162 9.928548 2.947930 5.258113 9.585551 3.582971 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3.575225 5.825764 5.612810 2.748289 1.106074 3.989617 8.023745 9.193962 9.521113 10.415230 8.787965 11.049119 7.846297 9.129801 7.185985 8.617268 7.610089 4.913336 4.078376 5.975862 3.025953 3.788762 2.584510 1.808939 0.000000 6.571324 9.430381 2.981834 6.123804 3.100053 2.939149 7.728638 10.378133 3.864466 6.378548 9.678996 3.854294 2.186972 2.885118 5.359133 5.182984 3.509247 1.101868 2.651253 7.388862 8.354259 8.438790 9.631793 7.539074 10.462008 6.476117 7.861565 5.660543 7.248868 6.108069 3.870673 3.655491 5.804082 3.809128 4.360613 3.812101 1.776748 1.798413 0.000000 3.701772 3.568612 4.715654 3.412366 4.420378 6.187666 3.232381 4.614355 3.149906 1.022349 4.012349 2.859611 5.426233 4.529056 2.117031 2.718114 6.177038 6.621649 4.976511 2.074042 2.555830 2.680687 3.924337 2.292915 5.036433 2.692476 2.620655 3.241517 3.212186 3.449733 2.819115 5.075963 2.997372 6.901685 5.647213 6.864818 7.197907 7.358217 6.453824 0.000000 5.459531 6.824795 7.965677 8.062109 9.239826 11.261290 3.267959 2.984129 8.029534 5.044448 4.223753 6.969019 9.606662 9.397573 6.041601 7.449774 10.170102 10.684835 9.971971 3.667037 3.182769 4.244684 2.145295 5.623895 1.106123 6.152774 6.706175 7.480288 7.967429 8.286000 6.828669 10.110148 5.793281 11.179331 9.606650 10.357830 11.589795 10.999191 10.443972 5.553384 0.000000 5.962653 6.153465 7.572737 6.874827 8.954111 10.772993 2.520595 3.338929 7.314071 4.294681 4.446845 6.476887 9.032657 8.743158 5.243379 6.477204 9.394554 10.282711 9.511548 2.993019 2.865053 4.177170 2.128896 5.477629 1.100687 6.215328 6.290501 7.434348 7.522537 8.004522 6.575936 9.303515 4.920247 10.355871 8.683457 9.642765 11.114997 10.637458 10.200089 4.872043 1.768048 0.000000 6.407237 6.242749 9.068344 8.273276 9.975775 11.946856 4.114997 2.593115 8.659996 5.530841 4.018968 7.831597 10.516058 10.095502 6.699391 7.890341 11.004566 11.708720 10.681148 4.245136 3.459614 4.326105 2.145154 5.796413 1.103124 6.681072 6.604873 8.017004 7.968452 8.575980 7.745638 10.679423 6.548436 11.944516 10.321301 11.309164 12.526135 12.125633 11.515929 5.863820 1.793484 1.816599 0.000000 2.934512 5.725231 5.037535 6.036486 2.352350 4.623338 6.287508 6.779451 4.139482 4.524559 5.660660 3.797582 5.361259 4.503139 4.756244 5.047297 6.783821 5.661936 3.642441 5.317718 5.390405 4.710444 6.609789 3.477510 7.893672 2.189958 3.901332 1.090456 3.430935 2.162563 2.818532 5.360663 5.707437 7.299228 6.899786 7.464155 6.110176 6.523560 4.900978 3.973770 8.025519 8.079972 8.746193 0.000000 5.723341 2.889073 7.469274 5.266775 4.815329 6.059876 7.127905 6.689795 5.114356 4.964482 5.445450 5.678607 7.266588 5.773122 5.606329 5.138455 8.140822 8.106061 5.373074 5.890521 5.643638 4.713419 6.756911 3.462645 8.138360 3.897654 2.172837 3.451213 1.092782 2.186147 5.367111 5.919813 6.651733 8.402225 7.787560 9.122810 8.207504 9.136090 7.809585 3.958151 8.802837 8.220338 8.650834 4.338089 0.000000 4.930488 4.966502 6.152373 5.499176 2.661796 4.091560 7.330917 7.615091 4.222707 5.117192 6.348713 4.687118 5.798970 4.420049 5.334901 4.938690 6.986820 6.252466 3.456802 6.200008 6.246515 5.416194 7.526815 3.946918 8.897926 3.399141 3.430359 2.153262 2.189261 1.092962 4.135938 4.823013 6.427384 7.217170 6.972198 7.915044 6.330352 7.304324 5.749800 4.273037 9.302614 8.982202 9.629187 2.448653 2.547443 0.000000 C19H16Cl2N3O5S(1-) 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 0 453.19139999999976 AuxInfo=1/0/N:25,17,18,30,28,29,23,26,27,21,24,22,15,14,20,16,12,19,13,1,2,10,11,9,7,4,5,6,8,3/E:(2,3)(5,6)(8,9)(20,21)(27,28)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,18.3,23.2,25.1,26.1,27.1,28.1/rA:46ClClSO1O1O1O1ONNN2CCCCC3CCC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s8;s3s9;s3;s9s13;s10s12;s4s9s15;s13;s13;s5s6s14;s7s10;s20;s11s21;s8s21;s22;s23;s1s24;s2s24;s26;s27;s28s29;s12;s14;s15;s17;s17;s17;s18;s18;s18;s10;s25;s25;s25;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2174187 0.0925991 0.0828130 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= 126928 LenC2= 20573 LenP2D= 61403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 6.05D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 343 343 343 343 343 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -2589.72735304479 -2586.72116289252 3.006190152269 -2589.01693659436 -2.295773701842 -2580.60866775095 8.408268843408 -2590.28710660851 -9.678438857557 -2590.27721762773 0.009888980773 -2590.36569832724 -0.088480699509 -2590.39000444687 -0.024306119625 -2590.39159031987 -0.001585872998 -2590.39175713881 -0.000166818944 -2590.39186219279 -0.000105053980 -2590.39186643531 -0.000004242517 -2590.39201327038 -0.000146835067 -2590.39200740500 0.000005865378 -2590.39201596523 -0.000008560227 -2590.39201592349 0.000000041734 -2590.39201617852 -0.000000255026 -2590.39201622613 -0.000000047610 -2590.39201622861 -0.000000002479 -2590.39201622907 -0.000000000458 -2590.39201622912 -0.000000000057 -2590.39201622904 0.000000000085 -2590.39201623 22 2.580894708816e+03 -1.329794615106e+04 4.542543401040e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2042232713. IVT= 404414 IEndB= 404414 NGot= 2818572288 MDV= 799089044 LenX= 799089044 LenY= 798961867 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= 63546 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2041842252. 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= 63546 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.84D-14 1.00D-09 XBig12= 8.13D+02 8.81D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.84D-14 1.00D-09 XBig12= 2.84D+02 3.62D+00. 138 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 1.17D+00 1.31D-01. 138 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 1.64D-03 2.52D-03. 124 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 5.59D-07 4.43D-05. 28 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 6.39D-11 6.36D-07. 3 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 1.13D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 707 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 287.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 375.453 38.659 259.855 -11.807 16.532 225.737 659.339 103.864 510.201 -20.751 58.087 480.033 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7236.400S 2017-04-13T00:59:26.000+02:00 -100.63820 -100.63474 -87.97267 -18.77991 -18.65899 -18.65532 -18.57678 -18.57370 -13.98694 -13.95260 -13.94001 -9.93667 -9.91680 -9.91108 -9.90929 -9.90490 -9.89443 -9.88070 -9.86682 -9.86640 -9.86179 -9.85556 -9.85275 -9.85193 -9.84554 -9.84340 -9.84169 -9.83487 -9.79960 -9.78450 -9.11717 -9.11367 -7.57344 -6.94305 -6.93944 -6.92929 -6.92868 -6.92589 -6.92520 -5.59643 -5.59270 -5.58253 -0.97077 -0.87202 -0.86333 -0.80912 -0.79324 -0.77182 -0.76220 -0.73545 -0.72068 -0.71712 -0.67931 -0.67844 -0.65418 -0.62509 -0.61186 -0.59632 -0.59479 -0.56329 -0.53718 -0.52556 -0.51735 -0.48438 -0.47745 -0.46794 -0.46286 -0.44833 -0.42795 -0.40638 -0.39355 -0.38181 -0.37242 -0.36621 -0.35504 -0.35300 -0.34873 -0.33369 -0.32367 -0.31939 -0.31746 -0.31531 -0.30077 -0.29871 -0.29825 -0.29595 -0.29247 -0.28469 -0.27487 -0.27125 -0.26552 -0.25910 -0.25881 -0.25568 -0.25033 -0.24781 -0.24343 -0.24051 -0.23114 -0.22281 -0.21232 -0.20859 -0.20692 -0.20437 -0.20336 -0.19816 -0.19516 -0.18963 -0.18888 -0.17027 -0.16358 -0.16265 -0.15109 -0.14840 -0.13331 -0.12350 -0.12029 -0.09186 -0.06962 -0.05454 -0.04543 -0.00119 0.00870 0.01906 0.02647 0.03072 0.05660 0.07612 0.07751 0.08109 0.10897 0.12619 0.13017 0.14760 0.15983 0.16482 0.18109 0.18190 0.18532 0.19016 0.19830 0.20063 0.20911 0.21096 0.21565 0.21775 0.22874 0.23264 0.23755 0.24138 0.24156 0.25013 0.25408 0.26321 0.26492 0.26932 0.27645 0.27917 0.28418 0.28604 0.29529 0.30190 0.30447 0.30614 0.31253 0.31358 0.31882 0.31979 0.33125 0.33303 0.34120 0.34499 0.34733 0.36101 0.36221 0.36726 0.36868 0.37756 0.38310 0.38618 0.39270 0.39433 0.40021 0.41253 0.41718 0.42385 0.42706 0.42927 0.43379 0.43945 0.44031 0.44553 0.44626 0.45302 0.46251 0.46475 0.46950 0.47267 0.47997 0.48269 0.49076 0.49161 0.49985 0.50374 0.50831 0.51802 0.52347 0.52631 0.53888 0.54136 0.54684 0.55295 0.55629 0.56471 0.56845 0.57680 0.58119 0.58233 0.58823 0.59462 0.59875 0.60091 0.61337 0.62486 0.63464 0.64729 0.65181 0.66089 0.66335 0.66437 0.67514 0.67920 0.68839 0.69158 0.70420 0.72214 0.73312 0.74608 0.75435 0.76143 0.77247 0.77900 0.78287 0.79087 0.79137 0.80015 0.81243 0.81574 0.82973 0.84152 0.84724 0.85225 0.85528 0.86765 0.88391 0.89360 0.91814 0.91919 0.92771 0.93867 0.94920 0.95314 0.95936 0.97423 0.98175 0.98376 0.99555 1.00283 1.01363 1.03119 1.04029 1.04902 1.05069 1.05749 1.07998 1.09119 1.10138 1.11456 1.12023 1.15008 1.15344 1.16466 1.17596 1.17900 1.18545 1.19264 1.20478 1.21543 1.22305 1.22981 1.23831 1.24187 1.25213 1.25616 1.26314 1.28489 1.30368 1.30707 1.34371 1.36181 1.36838 1.40439 1.41880 1.43669 1.50034 1.51224 1.55025 1.62884 1.64575 1.75223 1.76546 1.79955 1.81645 1.90883 5.26857 5.28521 5.35781 5.95367 5.97545 5.97820 5.98718 5.99923 6.01232 7.56365 8.90448 8.95339 22.35494 22.52056 22.53128 22.55895 22.61517 22.61960 22.63381 22.63770 22.65785 22.68909 22.70042 22.70373 22.72186 22.73998 22.74954 22.75639 22.76185 22.79602 22.84608 31.55160 31.58630 31.61466 41.54558 41.63209 41.64504 41.69443 41.75576 191.80716 217.80919 217.86571 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 Cl Cl S O O O O O N N N 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 -0.041000 -0.043332 0.138637 -0.219948 -0.391034 -0.377998 -0.294836 -0.222887 -0.057554 -0.357231 -0.021012 -0.446258 -0.077703 -0.223062 -0.192437 0.070354 -0.692168 -0.681236 0.111310 0.149581 -0.090524 0.062891 0.278948 0.484163 -0.773725 -0.328582 -0.308286 -0.206053 -0.266394 -0.194855 0.331150 0.252963 0.296522 0.210502 0.247095 0.214443 0.244236 0.187607 0.261501 0.339800 0.249340 0.279569 0.227716 0.326631 0.257333 0.285823 -1.00000 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 29 30 Cl Cl S O O O O O N N N C C C C C C C C C C C C C C C C C C C -0.041000 -0.043332 0.138637 -0.219948 -0.391034 -0.377998 -0.294836 -0.222887 -0.057554 -0.017431 -0.021012 -0.115108 -0.077703 0.029900 0.104086 0.070354 -0.020128 0.012108 0.111310 0.149581 -0.090524 0.062891 0.278948 0.484163 -0.017100 -0.328582 -0.308286 0.120578 -0.009060 0.090968 -1.00000 -2.68820533e+00 -1.33383994e+00 9.35971587e-02 3.75453136e+02 3.86585547e+01 2.59854913e+02 -1.18074079e+01 1.65320863e+01 2.25736700e+02 -40.1924 -8.3583 -0.0021 -0.0020 -0.0018 4.2779 8.0358 21.3319 26.4149 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -40.1634 20.5841 25.9011 38.2838 41.0545 48.6746 53.2035 60.7891 67.4797 68.0803 87.5077 104.7458 114.4269 136.7564 147.3490 151.0322 183.3139 185.6010 199.3766 216.4853 216.9510 235.5650 248.8354 259.7849 278.4644 287.6317 289.8252 297.9564 313.4007 327.0765 333.3330 361.2598 369.1891 380.9239 385.2565 396.7852 430.8469 446.0888 468.7734 474.1857 490.3160 508.3906 513.2391 554.3611 556.9633 603.3324 617.8003 625.4186 659.8700 677.3527 688.8126 703.5826 705.3780 718.7349 730.7653 739.9078 762.5430 768.4043 773.7154 790.3271 806.4911 847.2289 861.9722 873.3010 884.6832 932.5707 937.2000 939.4259 949.5853 958.0053 966.1327 988.6937 1007.3083 1039.2032 1044.1708 1055.0490 1064.4922 1068.1291 1107.6168 1127.1986 1149.1518 1152.6408 1156.9973 1162.8209 1181.9497 1189.6587 1196.4711 1216.8845 1228.0261 1233.9367 1240.4011 1270.5665 1285.5627 1302.9364 1312.5861 1351.6681 1367.2058 1375.5189 1382.7315 1393.9425 1401.8861 1406.8108 1435.6972 1439.9048 1458.5673 1465.9443 1467.2886 1477.7247 1478.3522 1504.5813 1547.9293 1558.4521 1579.8776 1585.0503 1603.7077 1703.1370 2964.9734 2981.6644 2993.3733 3050.1999 3060.7923 3076.7448 3076.9911 3083.1832 3103.8047 3104.1039 3124.2917 3129.9238 3170.0824 3187.9040 3208.9628 3521.8457 1.0288 9.4592 11.4593 5.8125 7.2377 7.8753 8.5199 7.4611 12.4180 7.8360 7.8833 12.2664 9.1047 7.3480 6.6049 8.2536 10.1680 5.1045 4.5665 3.1509 1.5903 3.6357 4.9703 2.9179 1.2448 5.4490 4.2014 5.8936 4.9550 5.5212 3.5811 5.7006 6.0652 4.7271 6.6935 8.0432 9.4770 6.5333 4.7204 6.1040 6.0032 4.7377 5.2707 5.0551 4.5246 6.0968 1.3913 4.1972 6.6636 7.1656 6.4449 5.8073 5.8279 6.5661 7.2653 5.9045 6.4631 1.6164 6.6395 9.2788 9.4600 4.6766 4.7184 1.3813 4.2190 2.2765 3.6652 1.5652 4.0358 2.6567 1.5493 3.2635 1.3430 3.4336 1.5089 5.4760 2.6264 2.7536 1.6923 2.4725 1.5675 1.8155 2.1863 2.0247 2.2987 1.3769 2.6471 1.4170 3.1270 6.0175 1.6835 1.6396 2.0530 2.0258 5.6727 8.0713 3.7264 1.1989 3.8030 1.1959 1.3888 2.3587 1.0665 1.0637 1.0506 1.0540 1.0799 1.1708 3.6908 2.0303 7.0889 8.4609 5.1391 9.0071 8.8886 12.5805 1.0360 1.0359 1.0389 1.0860 1.0967 1.0942 1.0999 1.1000 1.0882 1.0969 1.1002 1.0887 1.0890 1.0954 1.0966 1.0774 0.0010 0.0024 0.0045 0.0050 0.0072 0.0110 0.0142 0.0162 0.0333 0.0214 0.0356 0.0793 0.0702 0.0810 0.0845 0.1109 0.2013 0.1036 0.1070 0.0870 0.0441 0.1189 0.1813 0.1160 0.0569 0.2656 0.2079 0.3083 0.2867 0.3480 0.2344 0.4383 0.4871 0.4041 0.5853 0.7461 1.0365 0.7660 0.6112 0.8087 0.8503 0.7215 0.8180 0.9153 0.8270 1.3076 0.3129 0.9673 1.7095 1.9370 1.8016 1.6938 1.7085 1.9985 2.2859 1.9045 2.2142 0.5623 2.3418 3.4147 3.6253 1.9778 2.0655 0.6207 1.9455 1.1665 1.8968 0.8138 2.1441 1.4366 0.8520 1.8796 0.8029 2.1847 0.9693 3.5914 1.7534 1.8510 1.2232 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