Gaussian 09 GINC-KIMIK2070 CBGUSER 000299392 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 370.2497999999997 0 1 AuxInfo=1/0/N:20,21,22,23,28,29,26,27,16,17,10,11,24,25,18,19,14,15,9,12,13,7,8,6,2,3,4,5,1/E:(1,2,3,4)(9,10)(11,12)(15,16)(17,18)(20,21)(22,23)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,25.1,26.1,27.1,28.1/rA:54OO1O1O1O1NCCCCCC3C3C3C3CCC3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;;;;s7;s8;s9;s9;s1s10s12;s1s11s13;s7;s8;s2s12s16;s3s13s17;s7;s7;s8;s8;s9;s6s24;s24;s25;s26;s27s28;s9;s10;s10;s11;s11;s16;s16;s17;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6887.inp" -scrdir="/scratch/" chk=000299392.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000299392 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 3 4 5 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 16 16 16 17 17 17 20 20 20 21 21 21 22 22 22 23 23 23 24 24 25 26 26 27 27 28 28 29 14 15 18 19 6 6 25 10 16 20 21 11 17 22 23 12 13 24 30 14 31 32 15 33 34 14 18 15 19 18 35 36 19 37 38 39 40 41 42 43 44 45 46 47 48 49 50 25 26 27 28 51 29 52 29 53 54 1.3966 1.3946 1.2094 1.2105 1.2241 1.22 1.4826 1.5572 1.5447 1.5358 1.5362 1.5577 1.5446 1.535 1.5364 1.5107 1.5111 1.5216 1.1351 1.4884 1.1103 1.1126 1.4881 1.1106 1.1116 1.3469 1.4876 1.3471 1.4857 1.5184 1.1092 1.11 1.5181 1.1094 1.1108 1.0967 1.0946 1.0967 1.097 1.0956 1.0952 1.0947 1.0966 1.0972 1.097 1.0957 1.0948 1.407 1.4093 1.4119 1.3919 1.0898 1.3899 1.0974 1.4017 1.0901 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 14 4 4 5 10 10 10 16 16 20 11 11 11 17 17 22 12 12 12 13 13 24 7 7 7 14 14 31 8 8 8 15 15 33 9 9 14 9 9 15 1 1 10 1 1 11 7 7 7 18 18 35 8 8 8 19 19 37 2 2 12 3 3 13 7 7 7 39 39 40 7 7 7 42 42 43 8 8 8 45 45 46 8 8 8 48 48 49 9 9 25 6 6 24 24 24 28 25 25 29 26 26 29 27 27 28 1 6 6 6 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 15 5 25 25 16 20 21 20 21 21 17 22 23 22 23 23 13 24 30 24 30 30 14 31 32 31 32 32 15 33 34 33 34 34 14 18 18 15 19 19 10 12 12 11 13 13 18 35 36 35 36 36 19 37 38 37 38 38 12 16 16 13 17 17 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 25 26 26 24 27 27 28 51 51 29 52 52 29 53 53 28 54 54 117.4863 123.2706 116.5263 120.1994 108.9505 109.7412 108.8191 110.0146 109.4983 109.7936 108.9207 109.8044 108.7555 110.0713 109.4768 109.787 111.1726 110.4152 107.4225 110.0756 107.4637 110.2131 111.3248 110.4516 110.2282 110.7797 109.0027 104.8527 110.855 110.3941 110.3038 110.7914 109.3614 104.9779 122.1456 118.7232 119.1272 122.1354 118.4734 119.3621 108.8864 123.496 127.6117 109.2018 123.5355 127.2627 113.6759 110.6463 110.1857 108.2357 108.9405 104.7513 114.5845 110.5405 110.0186 107.9104 108.6871 104.5981 123.6252 120.899 115.4748 123.22 120.5742 116.1832 111.8952 111.9328 111.3961 107.472 106.7468 107.1031 111.241 111.6874 112.2803 106.8833 106.9778 107.4749 111.9891 111.4932 111.9449 107.0941 107.3327 106.6764 111.2156 111.6349 112.3495 106.828 107.0351 107.4809 124.1524 117.6913 118.1543 124.1918 115.4366 120.3716 121.3351 118.7808 119.8839 120.4593 119.1121 120.4285 120.1004 120.0964 119.8032 119.5787 120.1446 120.2767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 15 15 14 14 4 4 5 5 16 16 16 20 20 20 21 21 21 10 10 10 20 20 20 21 21 21 10 10 10 16 16 16 21 21 21 10 10 10 16 16 16 20 20 20 17 17 17 22 22 22 23 23 23 11 11 11 22 22 22 23 23 23 11 11 11 17 17 17 23 23 23 11 11 11 17 17 17 22 22 22 13 13 24 24 30 30 12 12 24 24 30 30 12 12 13 13 30 30 7 7 31 31 32 32 8 8 33 33 34 34 9 9 18 18 9 9 14 14 9 9 19 19 9 9 15 15 7 7 35 35 36 36 8 8 37 37 38 38 9 9 26 26 9 9 25 25 6 6 24 24 24 24 51 51 25 25 52 52 26 26 53 53 1 1 1 1 6 6 6 6 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 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 14 14 15 15 25 25 25 25 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 12 12 12 12 12 12 13 13 13 13 13 13 24 24 24 24 24 24 14 14 14 14 14 14 15 15 15 15 15 15 14 14 14 14 18 18 18 18 15 15 15 15 19 19 19 19 18 18 18 18 18 18 19 19 19 19 19 19 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 10 12 11 13 24 27 24 27 14 31 32 14 31 32 14 31 32 18 35 36 18 35 36 18 35 36 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 15 33 34 15 33 34 15 33 34 19 37 38 19 37 38 19 37 38 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 14 18 14 18 14 18 15 19 15 19 15 19 25 26 25 26 25 26 1 12 1 12 1 12 1 13 1 13 1 13 1 10 1 10 2 16 2 16 1 11 1 11 3 17 3 17 2 12 2 12 2 12 3 13 3 13 3 13 6 27 6 27 28 51 28 51 29 52 29 52 29 53 29 53 28 54 28 54 27 54 27 54 -177.167 2.0128 178.1491 -1.8313 171.3104 -8.7196 -9.3632 170.6068 -44.3179 -167.826 76.7712 76.1922 -47.3159 -162.7186 -163.649 72.8429 -42.5599 56.0508 -65.9784 178.6535 -64.291 173.6798 58.3117 174.9583 52.9291 -62.439 -58.6049 62.1028 -178.0113 61.2581 -178.0343 -58.1483 -178.169 -57.4614 62.4246 -178.8494 -59.5147 61.2947 62.1618 -178.5035 -57.6941 -58.723 60.6116 -178.579 -46.7321 -169.8859 74.5481 73.8676 -49.2863 -164.8523 -165.9827 70.8634 -44.7025 53.975 -68.2042 176.7735 -66.4604 171.3604 56.3381 172.7752 50.5959 -64.4264 61.1245 -178.8953 -59.4785 -178.9744 -58.9942 60.4226 -58.3965 61.5837 -178.9994 -179.3778 -60.1653 60.6633 61.7198 -179.0677 -58.2391 -59.2172 59.9952 -179.1762 0.284 179.5534 122.7596 -57.971 -117.0287 62.2407 -0.1121 -178.1353 -122.7837 59.1931 117.1756 -60.8476 120.1701 -60.3433 -116.7136 62.773 1.6486 -178.8648 -161.4875 19.3759 -38.1665 142.697 76.7091 -102.4274 -157.0998 22.8797 -34.1754 145.804 81.0667 -98.9539 -1.2872 177.7331 179.4462 -1.5334 11.6253 -168.011 -169.0828 11.2809 0.9327 -179.044 178.9389 -1.0378 2.2434 -176.0316 -175.8359 5.8891 140.7413 -39.6117 -95.9037 83.7434 17.4558 -162.8972 148.0553 -33.6208 -88.3468 89.977 24.5409 -157.1352 -0.4629 179.5685 -179.9473 0.0841 -179.7702 0.3978 -0.2521 179.9159 -179.8725 0.2503 0.0988 -179.7785 0.2367 -179.7599 -179.9331 0.0702 -0.1181 179.8531 179.7575 -0.2713 -0.0475 179.9813 179.9492 -0.022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 324 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 128955 LenC2= 21698 LenP2D= 66650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 4.80D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00284 0.00290 0.00302 0.00338 0.00486 0.00550 0.00575 0.00666 0.00753 0.00845 0.01180 0.01223 0.01373 0.01438 0.01522 0.01601 0.01696 0.01747 0.02038 0.02054 0.02082 0.02128 0.02135 0.02164 0.02529 0.02634 0.03240 0.03558 0.03617 0.03821 0.03858 0.04641 0.04643 0.04701 0.04711 0.05074 0.05138 0.05170 0.05373 0.05386 0.05413 0.05418 0.05505 0.05506 0.05553 0.05561 0.05566 0.05576 0.06255 0.06636 0.06833 0.06861 0.08733 0.08821 0.09485 0.09514 0.09619 0.09683 0.09769 0.10786 0.10994 0.13416 0.13440 0.14953 0.15625 0.15650 0.15858 0.15973 0.15993 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16002 0.16003 0.16006 0.16024 0.16088 0.19742 0.20565 0.21125 0.21984 0.22322 0.23329 0.24220 0.24679 0.24859 0.24961 0.25006 0.25017 0.25465 0.25721 0.26248 0.26404 0.26921 0.27336 0.27927 0.28842 0.28872 0.28941 0.29056 0.29836 0.30038 0.30446 0.30572 0.31215 0.31460 0.32326 0.32425 0.32495 0.32536 0.32567 0.32582 0.32605 0.32678 0.32715 0.32945 0.33312 0.33695 0.33997 0.34018 0.34021 0.34047 0.34055 0.34100 0.34120 0.34168 0.34211 0.34241 0.34271 0.34279 0.34650 0.34826 0.34894 0.35053 0.38371 0.40457 0.43391 0.44253 0.44726 0.45226 0.45931 0.46981 0.48070 0.49327 0.53078 0.67901 0.78382 0.94904 0.98244 0.99951 RFO step: Lambda=-3.27009341D-07. 1 2 0.00063126 0.00000035 0.00000027 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 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 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 2.67382 2.67348 2.39630 2.39735 2.44381 2.43404 2.82447 2.94335 2.93873 2.93289 2.92476 2.94516 2.93844 2.93247 2.92435 2.89048 2.89101 2.91927 2.08305 2.84489 2.09147 2.09859 2.84489 2.09101 2.09865 2.58890 2.80424 2.58929 2.80277 2.89292 2.09972 2.08766 2.89153 2.10022 2.08775 2.08796 2.09014 2.08878 2.08915 2.09100 2.09092 2.08984 2.08871 2.08728 2.08908 2.09106 2.09120 2.68861 2.67968 2.67451 2.66245 2.07253 2.65766 2.06456 2.67028 2.07042 2.06854 2.06403 2.13581 2.04718 2.10015 1.88496 1.92761 1.90598 1.92388 1.91496 1.90628 1.88642 1.92576 1.90575 1.92254 1.91529 1.90792 1.92079 1.93272 1.90307 1.92942 1.90848 1.86836 1.96283 1.93275 1.91329 1.89980 1.89715 1.85453 1.96151 1.93152 1.91228 1.89910 1.89978 1.85643 2.15167 2.06468 2.06677 2.15283 2.06358 2.06650 1.94350 2.13845 2.20112 1.94605 2.13710 2.20003 1.99040 1.90664 1.94057 1.87258 1.88364 1.86475 1.99372 1.90846 1.94050 1.86985 1.88211 1.86352 2.10861 2.11856 2.05557 2.10565 2.11763 2.05943 1.95557 1.93195 1.92632 1.88744 1.87768 1.88239 1.93242 1.93681 1.94506 1.87943 1.88269 1.88499 1.93162 1.92657 1.95514 1.88295 1.88667 1.87845 1.93226 1.93682 1.94548 1.87928 1.88258 1.88497 2.20520 2.04124 2.03649 2.16028 2.00273 2.12017 2.13770 2.06147 2.08401 2.10073 2.06483 2.11762 2.08782 2.09525 2.10011 2.08336 2.09264 2.10718 -3.10272 0.02423 3.09322 -0.04499 2.95547 -0.18588 -0.19602 2.94582 -0.82223 -2.95208 1.29040 1.28276 -0.84709 -2.88779 -2.90382 1.24951 -0.79118 0.94263 -1.15226 3.07715 -1.16470 3.02360 0.96982 3.01852 0.92363 -1.13016 -1.03078 1.07761 -3.12289 1.05080 -3.12401 -1.04132 -3.12720 -1.01882 1.06387 -3.13451 -1.04843 1.05306 1.08578 -3.11132 -1.00983 -1.02485 1.06124 -3.12046 -0.82756 -2.95470 1.28682 1.27559 -0.85154 -2.89321 -2.91026 1.24580 -0.79587 0.92922 -1.16569 3.06414 -1.17595 3.01233 0.95897 3.00587 0.91097 -1.14240 1.08209 -3.11777 -1.02479 -3.11974 -1.03640 1.05657 -1.01394 1.06939 -3.12082 -3.13693 -1.05113 1.05062 1.08155 -3.11584 -1.01409 -1.02866 1.05713 -3.12430 -0.04893 3.08027 2.08959 -1.06440 -2.14223 0.98697 0.02864 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-0.00003 -0.00003 0.00001 0.00003 0.00003 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00010 0.00027 -0.00018 -0.00007 -0.00024 0.00031 -0.00003 0.00005 -0.00002 -0.00017 0.00007 0.00010 0.00010 -0.00006 -0.00004 -0.00003 0.00000 0.00003 -0.00015 -0.00024 0.00028 0.00026 -0.00113 -0.00129 -0.00140 -0.00156 -0.00033 -0.00025 -0.00032 -0.00033 -0.00025 -0.00032 -0.00035 -0.00027 -0.00033 -0.00003 0.00006 0.00000 -0.00001 0.00008 0.00002 -0.00001 0.00008 0.00002 0.00028 0.00028 0.00027 0.00024 0.00024 0.00022 0.00026 0.00026 0.00025 0.00036 0.00036 0.00036 0.00039 0.00039 0.00039 0.00036 0.00036 0.00036 -0.00004 -0.00009 -0.00010 -0.00007 -0.00012 -0.00013 -0.00005 -0.00010 -0.00012 0.00009 0.00018 0.00011 0.00011 0.00020 0.00013 0.00009 0.00018 0.00011 0.00005 0.00004 0.00004 0.00001 -0.00001 0.00000 0.00004 0.00003 0.00003 0.00007 0.00010 0.00008 0.00009 0.00012 0.00010 0.00008 0.00011 0.00009 -0.00016 -0.00031 -0.00010 -0.00025 -0.00017 -0.00032 0.00019 0.00020 0.00005 0.00006 0.00012 0.00014 -0.00026 -0.00075 -0.00019 -0.00068 -0.00019 -0.00068 0.00015 0.00024 0.00011 0.00021 0.00016 0.00025 0.00011 0.00012 0.00012 0.00013 0.00016 0.00017 0.00020 0.00010 0.00035 0.00025 0.00088 -0.00046 0.00074 -0.00060 -0.00025 -0.00027 -0.00026 -0.00028 0.00021 0.00035 0.00022 0.00036 -0.00086 0.00049 -0.00101 0.00034 -0.00090 0.00045 -0.00014 -0.00027 -0.00026 -0.00039 -0.00015 -0.00029 -0.00063 -0.00046 -0.00014 0.00002 0.00037 0.00028 -0.00008 -0.00016 0.00019 0.00023 0.00004 0.00008 0.00007 0.00003 0.00016 0.00012 -0.00005 -0.00003 -0.00009 -0.00007 -0.00001 -0.00002 0.00003 0.00001 2.67383 2.67347 2.39626 2.39734 2.44374 2.43407 2.82424 2.94333 2.93879 2.93289 2.92480 2.94515 2.93847 2.93248 2.92439 2.89040 2.89103 2.91922 2.08301 2.84493 2.09145 2.09858 2.84491 2.09099 2.09864 2.58887 2.80419 2.58926 2.80274 2.89291 2.09972 2.08760 2.89147 2.10023 2.08770 2.08794 2.09012 2.08876 2.08914 2.09099 2.09091 2.08982 2.08869 2.08726 2.08906 2.09104 2.09119 2.68851 2.67973 2.67442 2.66245 2.07253 2.65768 2.06458 2.67028 2.07042 2.06854 2.06399 2.13626 2.04676 2.10011 1.88492 1.92761 1.90601 1.92390 1.91498 1.90626 1.88639 1.92576 1.90576 1.92253 1.91531 1.90793 1.92078 1.93283 1.90300 1.92941 1.90852 1.86828 1.96276 1.93279 1.91329 1.89976 1.89720 1.85456 1.96153 1.93149 1.91226 1.89915 1.89972 1.85646 2.15166 2.06471 2.06674 2.15283 2.06362 2.06645 1.94349 2.13849 2.20110 1.94605 2.13711 2.20002 1.99038 1.90653 1.94060 1.87258 1.88365 1.86483 1.99364 1.90841 1.94053 1.86984 1.88216 1.86359 2.10856 2.11855 2.05567 2.10562 2.11758 2.05950 1.95556 1.93191 1.92632 1.88746 1.87770 1.88240 1.93241 1.93682 1.94506 1.87944 1.88270 1.88498 1.93160 1.92654 1.95512 1.88296 1.88669 1.87848 1.93226 1.93684 1.94544 1.87930 1.88259 1.88497 2.20509 2.04150 2.03631 2.16021 2.00249 2.12048 2.13767 2.06152 2.08399 2.10055 2.06490 2.11772 2.08792 2.09519 2.10007 2.08334 2.09264 2.10721 -3.10287 0.02400 3.09349 -0.04472 2.95433 -0.18717 -0.19742 2.94427 -0.82256 -2.95234 1.29009 1.28243 -0.84734 -2.88810 -2.90416 1.24925 -0.79151 0.94260 -1.15220 3.07715 -1.16471 3.02368 0.96984 3.01851 0.92371 -1.13013 -1.03050 1.07789 -3.12262 1.05103 -3.12377 -1.04109 -3.12694 -1.01856 1.06412 -3.13415 -1.04807 1.05342 1.08617 -3.11093 -1.00944 -1.02449 1.06160 -3.12010 -0.82760 -2.95479 1.28672 1.27553 -0.85166 -2.89334 -2.91030 1.24569 -0.79599 0.92931 -1.16550 3.06425 -1.17584 3.01253 0.95910 3.00596 0.91115 -1.14229 1.08214 -3.11773 -1.02475 -3.11973 -1.03641 1.05657 -1.01390 1.06941 -3.12079 -3.13686 -1.05104 1.05070 1.08163 -3.11573 -1.01399 -1.02859 1.05724 -3.12421 -0.04909 3.07996 2.08949 -1.06465 -2.14239 0.98665 0.02882 -3.08678 -2.11178 1.05581 2.11877 -0.99682 2.16205 -1.00576 -1.98758 1.12779 0.08961 -3.07820 -2.77592 0.38104 -0.62753 2.52944 1.38542 -1.74080 -2.73045 0.40762 -0.58498 2.55309 1.43125 -1.71387 0.02540 -3.13317 -3.10363 0.02098 0.06206 -3.04922 -3.09146 0.08044 0.01600 -3.12171 3.13156 -0.00615 0.02819 -3.08040 -3.08872 0.08588 2.58393 -0.58815 -1.58548 1.52562 0.41845 -2.75363 2.59998 -0.57486 -1.56694 1.54140 0.43346 -2.74138 -0.01385 3.12765 -3.12929 0.01221 -3.13229 0.00879 -0.01434 3.12675 3.13984 0.00358 -0.00167 -3.13793 0.00578 -3.13536 -3.13530 0.00674 -0.00742 3.13610 3.12867 -0.01099 0.00544 -3.13810 -3.13661 0.00304 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000215 0.000025 0.006988 0.000631 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.787858e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 3 4 5 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 16 16 16 17 17 17 20 20 20 21 21 21 22 22 22 23 23 23 24 24 25 26 26 27 27 28 28 29 14 15 18 19 6 6 25 10 16 20 21 11 17 22 23 12 13 24 30 14 31 32 15 33 34 14 18 15 19 18 35 36 19 37 38 39 40 41 42 43 44 45 46 47 48 49 50 25 26 27 28 51 29 52 29 53 54 1.4149 1.4147 1.2681 1.2686 1.2932 1.288 1.4946 1.5576 1.5551 1.552 1.5477 1.5585 1.555 1.5518 1.5475 1.5296 1.5299 1.5448 1.1023 1.5055 1.1068 1.1105 1.5054 1.1065 1.1106 1.37 1.4839 1.3702 1.4832 1.5309 1.1111 1.1047 1.5301 1.1114 1.1048 1.1049 1.1061 1.1053 1.1055 1.1065 1.1065 1.1059 1.1053 1.1045 1.1055 1.1065 1.1066 1.4228 1.418 1.4153 1.4089 1.0967 1.4064 1.0925 1.413 1.0956 1.0946 -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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 14 4 4 5 10 10 10 16 16 20 11 11 11 17 17 22 12 12 12 13 13 24 7 7 7 14 14 31 8 8 8 15 15 33 9 9 14 9 9 15 1 1 10 1 1 11 7 7 7 18 18 35 8 8 8 19 19 37 2 2 12 3 3 13 7 7 7 39 39 40 7 7 7 42 42 43 8 8 8 45 45 46 8 8 8 48 48 49 9 9 25 6 6 24 24 24 28 25 25 29 26 26 29 27 27 28 1 6 6 6 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 15 5 25 25 16 20 21 20 21 21 17 22 23 22 23 23 13 24 30 24 30 30 14 31 32 31 32 32 15 33 34 33 34 34 14 18 18 15 19 19 10 12 12 11 13 13 18 35 36 35 36 36 19 37 38 37 38 38 12 16 16 13 17 17 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 25 26 26 24 27 27 28 51 51 29 52 52 29 53 53 28 54 54 118.2601 122.3729 117.2946 120.33 108.0005 110.444 109.2046 110.23 109.7193 109.222 108.0838 110.3379 109.1916 110.1532 109.7378 109.316 110.053 110.7367 109.0381 110.5476 109.348 107.0491 112.462 110.7386 109.6237 108.8503 108.6985 106.2567 112.3862 110.6678 109.5656 108.8103 108.8491 106.3653 123.2815 118.2976 118.4172 123.348 118.2343 118.4015 111.3546 122.5243 126.1151 111.5002 122.4471 126.0524 114.0414 109.2425 111.1864 107.2907 107.9244 106.8421 114.2319 109.3466 111.1827 107.1342 107.8372 106.7718 120.8144 121.3848 117.7753 120.6446 121.331 117.9968 112.0457 110.6924 110.3702 108.1423 107.5831 107.8531 110.7195 110.9711 111.4438 107.6836 107.8704 108.0018 110.6734 110.3846 112.0215 107.8849 108.0979 107.6271 110.7101 110.9716 111.4675 107.675 107.864 108.0008 126.3485 116.9542 116.6821 123.7748 114.7483 121.4769 122.4811 118.1137 119.4052 120.3628 118.306 121.3305 119.6234 120.0489 120.3277 119.368 119.8994 120.7325 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 15 15 14 14 4 4 5 5 16 16 16 20 20 20 21 21 21 10 10 10 20 20 20 21 21 21 10 10 10 16 16 16 21 21 21 10 10 10 16 16 16 20 20 20 17 17 17 22 22 22 23 23 23 11 11 11 22 22 22 23 23 23 11 11 11 17 17 17 23 23 23 11 11 11 17 17 17 22 22 22 13 13 24 24 30 30 12 12 24 24 30 30 12 12 13 13 30 30 7 7 31 31 32 32 8 8 33 33 34 34 9 9 18 18 9 9 14 14 9 9 19 19 9 9 15 15 7 7 35 35 36 36 8 8 37 37 38 38 9 9 26 26 9 9 25 25 6 6 24 24 24 24 51 51 25 25 52 52 26 26 53 1 1 1 1 6 6 6 6 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 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 14 14 15 15 25 25 25 25 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 12 12 12 12 12 12 13 13 13 13 13 13 24 24 24 24 24 24 14 14 14 14 14 14 15 15 15 15 15 15 14 14 14 14 18 18 18 18 15 15 15 15 19 19 19 19 18 18 18 18 18 18 19 19 19 19 19 19 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 10 12 11 13 24 27 24 27 14 31 32 14 31 32 14 31 32 18 35 36 18 35 36 18 35 36 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 15 33 34 15 33 34 15 33 34 19 37 38 19 37 38 19 37 38 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 14 18 14 18 14 18 15 19 15 19 15 19 25 26 25 26 25 26 1 12 1 12 1 12 1 13 1 13 1 13 1 10 1 10 2 16 2 16 1 11 1 11 3 17 3 17 2 12 2 12 2 12 3 13 3 13 3 13 6 27 6 27 28 51 28 51 29 52 29 52 29 53 29 53 28 54 28 54 27 54 27 -177.7728 1.3885 177.2284 -2.5775 169.3359 -10.6499 -11.231 168.7832 -47.1103 -169.142 73.9347 73.497 -48.5347 -165.4581 -166.3764 71.5919 -45.3315 54.0088 -66.0195 176.3074 -66.7322 173.2395 55.5664 172.9482 52.9199 -64.7532 -59.0592 61.7422 -178.9285 60.2061 -178.9924 -59.6631 -179.1754 -58.3739 60.9553 -179.5942 -60.0705 60.336 62.2108 -178.2655 -57.859 -58.7193 60.8043 -178.7892 -47.4159 -169.2916 73.7294 73.086 -48.7897 -165.7687 -166.7454 71.379 -45.6001 53.2404 -66.7888 175.5621 -67.3769 172.5939 54.9448 172.2238 52.1946 -65.4545 61.9991 -178.6348 -58.7161 -178.7477 -59.3816 60.5371 -58.0946 61.2714 -178.8099 -179.7326 -60.2254 60.1961 61.9681 -178.5247 -58.1032 -58.938 60.5692 -179.0093 -2.8034 176.4863 119.7248 -60.9855 -122.7405 56.5492 1.6407 -176.8707 -120.999 60.4896 121.3898 -57.1216 123.8913 -57.5829 -113.869 64.6568 5.1452 -176.329 -159.0571 21.8184 -35.9611 144.9143 79.3695 -99.7551 -156.4495 23.3478 -33.5236 146.2738 81.9955 -98.2072 1.4437 -179.5233 -177.8452 1.1878 3.5052 -174.6812 -177.17 4.6436 0.9311 -178.8455 179.4401 -0.3365 1.6027 -176.5136 -176.9836 4.9001 148.0976 -33.7269 -90.7835 87.392 24.027 -157.7975 148.9758 -32.9215 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 370.2497999999997 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0.52106 1.12983 -1.16060 0.16165 -1.37261 -0.32909 -0.39416 -1.20381 -1.62565 -0.30433 0.80277 -0.42099 0.64276 0.68206 -1.01452 -1.37948 1.61442 -0.58148 0.43030 0.15476 0.52647 -0.00008 1.58224 -0.81116 0.59278 -0.08459 0.17461 0.34879 -0.07369 -0.10067 0.04744 0.00346 -0.00275 -0.02687 -0.08025 -0.04447 -0.08584 -0.00059 -0.03250 0.00438 0.01034 -0.00725 0.00308 -0.01527 -0.01730 -0.01370 -0.00347 0.04787 -0.05103 -0.00016 0.03602 -0.02124 -0.05603 0.01502 -0.01122 0.00844 0.00990 0.03907 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 0.5716 -7.7120 -5.2381 9.3402 -159.0026 -173.3722 -169.8625 -0.4988 0.9030 -17.4966 8.4098 -5.9598 -2.4501 -0.4988 0.9030 -17.4966 30.5500 -6.1558 -30.6442 -30.9686 -47.4501 -2.7903 -4.7659 -3.9303 -56.5210 11.5560 -6723.5021 -5693.2516 -1535.3639 -14.2024 -15.7318 -122.5552 -306.3423 -10.7641 -154.8339 -2091.8465 -1420.5929 -1237.0594 -29.3107 25.9127 -22.4400 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 370.2497999999997 AuxInfo=1/0/N:20,21,22,23,28,29,26,27,16,17,10,11,24,25,18,19,14,15,9,12,13,7,8,6,2,3,4,5,1/E:(1,2,3,4)(9,10)(11,12)(15,16)(17,18)(20,21)(22,23)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,25.1,26.1,27.1,28.1/rA:54OO1O1O1O1NCCCCCC3C3C3C3CCC3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;;;;s7;s8;s9;s9;s1s10s12;s1s11s13;s7;s8;s2s12s16;s3s13s17;s7;s7;s8;s8;s9;s6s24;s24;s25;s26;s27s28;s9;s10;s10;s11;s11;s16;s16;s17;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1838818 0.1622580 0.1060909 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= 328 328 328 328 328 MxSgAt= 54 MxSgA2= 54. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F 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= 128955 LenC2= 21605 LenP2D= 66193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 5.03D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 328 328 329 329 329 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1319.79345168067 -1319.94399277942 -0.150541098754 -1317.98471476733 1.959278012089 -1320.22398038542 -2.239265618087 -1319.80431814516 0.419662240258 -1320.44223138148 -0.637913236316 -1320.50642330491 -0.064191923429 -1320.51409790226 -0.007674597351 -1320.51634727983 -0.002249377569 -1320.51665625891 -0.000308979085 -1320.51674271655 -0.000086457641 -1320.51683933041 -0.000096613856 -1320.51687461954 -0.000035289133 -1320.51676066265 0.000113956892 -1320.51677179357 -0.000011130919 -1320.51676351425 0.000008279322 -1320.51677337068 -0.000009856437 -1320.51677419787 -0.000000827187 -1320.51677423055 -0.000000032678 -1320.51677423220 -0.000000001646 -1320.51677423237 -0.000000000176 -1320.51677423240 -0.000000000028 -1320.51677423243 -0.000000000026 -1320.51677423 23 1.315827609658e+03 -8.953891534997e+03 3.380922121281e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369538 IEndB= 369538 NGot= 402653184 MDV= 402416227 LenX= 402416227 LenY= 402300186 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.24865737e-01 -3.03414858e+00 -2.06082553e+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 47 48 49 50 51 52 53 54 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000371202 -0.003471208 -0.000429257 -0.016371303 0.081262437 0.012760246 -0.008966946 0.078253961 0.028611972 0.001617237 0.090226647 0.016929311 0.005650533 -0.066167205 0.067247184 -0.006397817 -0.014692751 -0.066210696 0.002467913 -0.008603074 0.003575632 0.000511252 -0.004625915 -0.008454068 0.003440156 0.004027627 0.023543717 -0.011969401 -0.004853301 0.001679502 0.012438416 -0.000291021 -0.002054390 -0.003346975 0.011935526 0.004707509 -0.000409234 0.012544398 0.002984668 -0.003828797 -0.020290021 -0.005115781 0.009607192 -0.018159114 -0.007261461 -0.011041772 -0.003663166 0.003600961 0.012457649 -0.000054780 -0.001894284 0.016197784 -0.074359799 -0.010959959 0.005607162 -0.071522796 -0.025707230 -0.001215169 0.004080675 -0.002984908 -0.003881402 0.000101068 -0.000980007 -0.000812215 0.001775270 0.005559615 0.003562275 0.000144882 0.001963160 0.000368882 -0.000170635 0.009246907 -0.002364305 0.004188557 -0.016042178 0.001536456 -0.004533034 0.003593028 0.000298401 0.010561297 0.012534341 -0.001567602 0.000082997 -0.011707426 -0.001882270 0.003963590 -0.007713521 -0.002861189 -0.000655712 -0.020517247 0.000906323 0.003653125 0.000567318 -0.000545153 0.002033562 0.000313992 -0.002107450 0.003399821 0.001398422 0.000417225 0.001879353 0.000369972 0.003191831 -0.002275248 0.000168921 0.003190613 0.001193842 -0.001822358 -0.002312256 -0.001876287 -0.001964834 -0.003705117 -0.000535909 0.000863486 0.003973956 0.004106735 -0.001391131 0.001122858 -0.006569748 -0.003704637 -0.005755661 0.001822964 0.001290458 -0.005545553 0.002848115 -0.000714330 0.001876713 -0.005004152 -0.005295277 0.002687417 -0.001678009 0.006911042 0.000625543 -0.007517439 -0.000575127 0.005235750 0.003416643 0.000708532 -0.004539438 0.001601740 0.002194950 0.004465071 0.003236974 0.002953114 -0.000460921 -0.007287131 0.001493200 -0.001903815 0.001853772 -0.007360954 0.000695208 -0.004191135 -0.001007050 0.000613705 -0.003425647 0.000122116 -0.000417266 -0.000997760 -0.003836221 -0.000925693 0.003276418 -0.002188946 0.090226647 0.018020261 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1320.54679501019 -1320.54676683461 0.000028175585 -1320.54677002985 -0.000003195244 -1320.54678254175 -0.000012511894 -1320.54678125354 0.000001288206 -1320.54675191352 0.000029340018 -1320.54679069886 -0.000038785341 -1320.54679243834 -0.000001739478 -1320.54679244655 -0.000000008212 -1320.54679244742 -0.000000000864 -1320.54679244769 -0.000000000277 -1320.54679244788 -0.000000000190 -1320.54679244768 0.000000000208 -1320.54679245 13 1.314176962518e+03 -8.883185166241e+03 3.346697322251e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369538 IEndB= 369538 NGot= 402653184 MDV= 402416227 LenX= 402416227 LenY= 402300186 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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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22.629957 22.635098 22.642796 22.646280 22.649922 22.660177 22.660581 22.672143 22.672461 22.697418 22.717728 22.751292 22.771134 22.796359 31.378818 41.484812 41.527920 41.573384 41.580131 41.587465 29.114409 29.116186 29.116688 29.116471 29.116514 22.046899 15.954528 15.954616 15.954883 15.954895 15.953918 15.954729 15.960782 15.960832 15.952094 15.952328 15.954733 15.955167 15.955190 15.955210 15.953418 15.955528 15.953594 15.954764 15.954808 15.956192 15.956209 15.956125 15.956268 2.501172 2.543208 2.603316 2.612078 2.824435 1.560820 1.470782 1.503648 1.481478 1.574216 1.809956 1.633500 1.625328 1.543886 1.506342 1.448439 1.494285 1.523328 1.536568 1.632867 1.698827 1.496664 1.700358 1.794828 1.649347 1.452768 1.584018 1.748962 1.259591 1.444645 1.524036 1.571030 1.523515 1.119622 1.448758 1.365356 1.282825 1.134222 1.775737 1.090105 1.327852 1.201556 1.261604 1.304971 1.441889 2.112185 1.577229 1.914550 1.398039 1.325627 1.390531 1.303694 1.168550 1.169345 1.190252 1.392108 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2.049176 2.082884 1.891034 1.851358 2.056259 1.967159 2.220954 2.356365 1.930012 1.893900 1.900862 2.017583 2.216704 2.176109 2.264162 2.048294 2.245424 2.196771 2.316802 1.972105 2.276928 1.992539 2.514633 2.089092 2.154729 2.388377 2.653716 1.964582 2.428198 1.945216 2.610826 2.632217 2.400302 2.368697 2.134173 1.992364 1.994681 2.080420 2.056412 2.592080 2.581519 2.523573 2.082775 2.381331 2.303509 2.326571 2.460578 2.569627 2.709885 2.488533 2.992359 2.413869 2.492624 2.572124 2.623836 2.633776 2.572191 2.604469 2.869277 2.808456 2.959516 2.741905 2.968353 2.912858 3.015852 3.019061 2.936709 2.990514 2.926683 2.842767 2.853449 2.910162 2.791507 2.737767 2.751649 2.786612 2.763084 2.994063 2.809241 2.798591 2.807574 2.831375 2.655395 2.658789 2.913835 2.769034 2.783563 2.723898 2.715827 2.703094 2.774696 2.888810 2.807607 2.899202 2.747114 2.937605 2.988401 2.691943 2.751728 2.923475 3.120280 3.275036 3.140140 2.971770 3.027799 2.939403 3.125402 3.361077 3.114313 3.495369 4.803524 5.244282 5.196704 5.330646 5.373309 57.408904 57.408274 57.416508 57.410648 57.410027 57.408341 57.410604 57.405302 57.413923 57.403792 57.399267 57.401518 57.384776 57.396988 57.391375 57.387124 57.385455 57.396628 57.401499 57.398245 57.404183 57.379353 57.397839 80.065815 105.849860 105.842223 105.840707 105.839252 105.840752 1.314176962518D+03 PT18393S 2018-04-20T03:08:56.000+02:00 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13230 0.85927 0.94631 0.91799 1.00845 1.19695 1.24782 0.14427 0.34775 0.43855 1.13243 0.85919 0.97257 0.85292 1.30791 1.12172 0.97869 0.39220 0.20080 0.33615 1.13243 0.85920 0.97151 0.85495 1.34122 1.08268 0.98548 0.41578 0.19640 0.32336 1.13259 0.85894 0.98110 0.91020 1.04978 0.94111 1.35998 0.35689 0.17846 0.42219 1.13258 0.85894 0.98010 0.91004 1.05217 1.15904 1.14683 0.35544 0.28558 0.30413 1.15950 0.83049 0.89965 0.57570 0.98385 0.97089 1.02430 0.28526 0.03727 0.18240 1.17436 0.81406 0.72577 0.47438 0.84705 0.86258 0.86355 0.00084 -0.03797 -0.06112 1.17436 0.81406 0.72560 0.47489 0.85467 0.85117 0.86713 -0.00020 -0.01167 -0.07981 1.17415 0.81379 0.70864 0.72926 0.85454 0.87040 0.95756 0.03755 0.03497 0.26527 1.17423 0.81406 0.72088 0.68156 0.87483 0.88554 0.93326 0.05122 0.15816 0.25803 1.17423 0.81406 0.72086 0.68162 0.86548 0.91101 0.91730 0.05193 0.20405 0.21712 1.17426 0.81376 0.73876 0.41439 0.90160 0.90396 0.83223 -0.00174 -0.10573 0.23125 1.17425 0.81375 0.73806 0.42117 0.89881 0.90749 0.83189 -0.01142 -0.07004 0.21335 1.17445 0.81361 0.77001 0.38123 0.77234 0.95801 0.79917 -0.03612 0.07307 0.18188 1.17445 0.81360 0.77046 0.37851 0.81966 0.90337 0.80599 -0.07205 0.09897 0.17582 1.17425 0.81404 0.72100 0.68668 0.90714 0.88937 0.89476 0.20973 0.10444 0.17812 1.17425 0.81404 0.72180 0.67801 0.89166 0.88089 0.91814 0.16656 0.06590 0.25771 1.17451 0.81364 0.78831 0.33096 0.91711 0.89027 0.70340 0.12225 0.03943 0.15602 1.17451 0.81363 0.78884 0.32683 0.93000 0.86377 0.71669 0.10442 0.09956 0.13617 1.17421 0.81423 0.72321 0.71169 0.92782 0.92335 0.87566 0.24098 0.21382 0.15163 1.17423 0.81422 0.72546 0.70936 0.90688 0.89297 0.92242 0.21091 0.18172 0.22897 1.17421 0.81425 0.72356 0.70765 0.93215 0.92548 0.86944 0.24004 0.22884 0.13322 1.17423 0.81421 0.72552 0.70865 0.89070 0.91936 0.91187 0.17969 0.22480 0.21587 1.17439 0.81376 0.75759 0.38994 0.75822 0.90573 0.92129 0.18742 -0.22154 -0.18486 1.17432 0.81375 0.75942 0.45483 0.85149 0.95221 0.78550 0.18388 -0.11585 -0.00957 1.17432 0.81394 0.75163 0.53279 0.78135 0.94181 0.91852 0.23309 0.17300 0.04363 1.17436 0.81396 0.75440 0.57838 0.74723 0.94966 0.92686 0.21478 0.16440 0.05742 1.17439 0.81405 0.75763 0.53358 0.74921 0.92248 0.94616 0.22364 -0.02897 0.15174 1.17436 0.81410 0.75385 0.53810 0.77046 0.93041 0.92764 0.23550 0.04032 0.04247 0.48637 0.17392 0.50736 0.24938 0.50683 0.24412 0.50696 0.24791 0.50775 0.24522 0.50752 0.25079 0.50707 0.25116 0.50758 0.25075 0.50657 0.24826 0.51574 0.24444 0.51557 0.26698 0.51355 0.25776 0.51393 0.25709 0.51494 0.26458 0.51545 0.26532 0.51543 0.26751 0.51363 0.25955 0.51445 0.24726 0.51386 0.25706 0.51484 0.26411 0.51570 0.26719 0.51889 0.23706 0.50605 0.21438 0.51847 0.24893 0.51759 0.24388 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.239661 -0.154588 -0.163007 -0.191243 -0.184846 0.050694 0.336501 0.329786 -0.446124 -0.551768 -0.557663 0.097264 0.082693 0.112345 0.131220 -0.579529 -0.568966 0.064102 0.045573 -0.756595 -0.767136 -0.748839 -0.764906 0.498056 0.150014 -0.364071 -0.381463 -0.243908 -0.227207 0.339703 0.243254 0.249049 0.245128 0.247030 0.241691 0.241761 0.241665 0.245172 0.239826 0.217450 0.228687 0.228981 0.220484 0.219229 0.217056 0.226823 0.238281 0.229074 0.221052 0.217112 0.244058 0.279573 0.232604 0.238528 0.00000 -14.19115 -9.99906 -9.99890 -9.98866 -9.98831 -9.96184 -9.94107 -9.93961 -9.93887 -9.93227 -9.93226 -9.93131 -9.92796 -9.92764 -9.92392 -9.92005 -9.91951 -9.91874 -9.90959 -9.90956 -9.89944 -9.89888 -9.89632 -9.89368 -1.08954 -1.02552 -0.94638 -0.94581 -0.93224 -0.80751 -0.79917 -0.78780 -0.76026 -0.73658 -0.72432 -0.69932 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0.22890 0.23717 0.24152 0.24568 0.24870 0.25633 0.25940 0.26685 0.26811 0.27199 0.27970 0.28363 0.29156 0.29565 0.29824 0.29934 0.31492 0.31659 0.32267 0.32926 0.33514 0.33646 0.33843 0.34557 0.34918 0.34976 0.35312 0.35636 0.36657 0.36725 0.36853 0.37416 0.37761 0.38560 0.38679 0.39145 0.40005 0.40321 0.40755 0.40939 0.41345 0.41974 0.42006 0.42636 0.44033 0.44379 0.45538 0.46445 0.46903 0.47544 0.48198 0.48686 0.49002 0.49562 0.49976 0.50678 0.50752 0.51315 0.51859 0.52707 0.53574 0.53628 0.54144 0.56191 0.56453 0.57278 0.57845 0.58181 0.59066 0.60034 0.60487 0.60869 0.62140 0.63009 0.63606 0.65529 0.66096 0.66966 0.68431 0.69953 0.71478 0.72959 0.73534 0.74866 0.76318 0.78644 0.80359 0.80438 0.81282 0.82463 0.83653 0.84300 0.84994 0.86526 0.87178 0.89036 0.89653 0.91594 0.92399 0.93315 0.93538 0.94604 0.95313 0.95672 0.96036 0.96525 0.97216 0.97584 0.98910 0.99465 1.00642 1.03237 1.04358 1.04876 1.06077 1.06837 1.07189 1.08523 1.09090 1.10420 1.10488 1.11894 1.12090 1.13141 1.13639 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.84338 -18.78088 -18.77786 -18.75134 -18.75113 -14.19115 -9.99906 -9.99890 -9.98866 -9.98831 -9.96184 -9.94107 -9.93961 -9.93887 -9.93227 -9.93226 -9.93131 -9.92796 -9.92764 -9.92392 -9.92005 -9.91951 -9.91874 -9.90959 -9.90956 -9.89944 -9.89888 -9.89632 -9.89368 -1.08954 -1.02552 -0.94638 -0.94581 -0.93224 -0.80751 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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 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13233 0.85928 0.94668 0.92248 0.99800 1.19588 1.24174 0.16046 0.35619 0.43999 1.13254 0.85911 0.97621 0.87939 1.31205 1.07146 0.97811 0.41562 0.22911 0.34248 1.13253 0.85912 0.97471 0.88267 1.33910 1.05073 0.97436 0.43154 0.22259 0.33696 1.13275 0.85883 0.98992 0.93147 1.04691 0.88569 1.35651 0.37419 0.19313 0.44604 1.13274 0.85882 0.99024 0.93283 1.04574 1.15295 1.09366 0.36827 0.31647 0.30713 1.15967 0.83044 0.89378 0.66294 0.96245 0.94635 0.99268 0.30057 0.04707 0.16922 1.17439 0.81406 0.72496 0.48831 0.84155 0.85818 0.85835 -0.00180 -0.02892 -0.04462 1.17440 0.81407 0.72495 0.48906 0.84897 0.84532 0.86293 -0.00093 -0.00144 -0.06665 1.17420 0.81380 0.71205 0.72510 0.84278 0.86020 0.96359 0.03845 0.01653 0.25206 1.17424 0.81407 0.72162 0.68301 0.86846 0.88402 0.93566 0.05002 0.15603 0.25630 1.17424 0.81407 0.72174 0.68291 0.85575 0.91459 0.91736 0.05269 0.20191 0.21111 1.17431 0.81379 0.73946 0.44187 0.89478 0.89386 0.82478 -0.00384 -0.10522 0.22858 1.17431 0.81379 0.73913 0.44623 0.89356 0.89725 0.82276 -0.02562 -0.07510 0.21388 1.17451 0.81364 0.76864 0.41508 0.76397 0.94534 0.78807 -0.03341 0.06463 0.18404 1.17451 0.81364 0.76896 0.41559 0.81161 0.88552 0.79948 -0.06627 0.09831 0.17575 1.17426 0.81405 0.72150 0.68207 0.90396 0.88634 0.89191 0.20476 0.11393 0.15967 1.17427 0.81406 0.72188 0.67969 0.88588 0.87889 0.91723 0.16467 0.06641 0.24780 1.17460 0.81368 0.78629 0.37752 0.90616 0.86162 0.70111 0.12901 0.03699 0.16611 1.17460 0.81367 0.78653 0.37685 0.92044 0.84613 0.70194 0.09770 0.08856 0.14958 1.17425 0.81425 0.72180 0.72222 0.92329 0.91590 0.86841 0.23708 0.20720 0.15240 1.17426 0.81424 0.72408 0.71822 0.89931 0.88672 0.91793 0.20133 0.17788 0.22639 1.17425 0.81427 0.72246 0.71649 0.92774 0.91859 0.86166 0.23675 0.21984 0.13352 1.17426 0.81424 0.72420 0.71653 0.88341 0.91461 0.90571 0.17331 0.22120 0.21144 1.17443 0.81379 0.75716 0.40882 0.75549 0.89629 0.91049 0.18489 -0.22319 -0.16834 1.17438 0.81378 0.75993 0.47125 0.84505 0.94174 0.77936 0.18375 -0.11724 -0.03647 1.17435 0.81396 0.75127 0.55294 0.77686 0.93670 0.91038 0.23573 0.17071 0.03245 1.17438 0.81398 0.75547 0.58291 0.74670 0.95282 0.91534 0.21476 0.15865 0.05965 1.17442 0.81408 0.75747 0.54187 0.74788 0.91643 0.93717 0.22800 -0.02093 0.14777 1.17440 0.81413 0.75370 0.55108 0.76764 0.92536 0.91817 0.23644 0.03305 0.05669 0.49819 0.15006 0.50837 0.24947 0.50728 0.24503 0.50823 0.24735 0.50774 0.24700 0.50634 0.25441 0.50826 0.24589 0.50644 0.25676 0.50809 0.24155 0.51230 0.24807 0.51109 0.27806 0.51020 0.26621 0.51011 0.26395 0.51034 0.27328 0.51091 0.27565 0.51108 0.27844 0.51018 0.26743 0.51103 0.25244 0.51006 0.26335 0.51028 0.27260 0.51102 0.27736 0.51606 0.24947 0.50664 0.20903 0.51557 0.25318 0.51468 0.24855 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.253029 -0.196076 -0.204305 -0.215452 -0.198869 0.034830 0.315516 0.309329 -0.398760 -0.543436 -0.546368 0.097647 0.099808 0.115482 0.122905 -0.552445 -0.550769 0.046903 0.043989 -0.736796 -0.740357 -0.725566 -0.738917 0.490180 0.184475 -0.355361 -0.374644 -0.244166 -0.230645 0.351752 0.242161 0.247688 0.244421 0.245262 0.239250 0.245848 0.236807 0.250362 0.239630 0.210855 0.223585 0.225934 0.216378 0.213440 0.210477 0.222387 0.236523 0.226593 0.217122 0.211620 0.234467 0.284325 0.231247 0.236768 0.00000 1.57687266e-01 -3.35784514e+00 -2.36088502e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4008 -8.5348 -6.0008 10.4409 -156.0678 -175.0105 -171.7404 -1.3494 1.8657 -19.3672 11.5384 -7.4043 -4.1342 -1.3494 1.8657 -19.3672 30.0047 -20.3928 -39.4625 -39.1228 -52.1435 -9.0950 -5.5857 -7.0396 -63.2820 12.8046 -6823.1477 -5866.4901 -1584.0625 -31.0486 -30.6463 -154.3759 -341.9147 -28.7396 -168.0868 -2124.7489 -1467.1753 -1268.1036 -40.0543 10.2568 -29.8216 0 -1320.5467924 4.403E-9 3.091E-5 8.5785253,-5.5048842,-3.073641,-1.0032616,1.3871012,-14.3990367 C01 [X(C23H25N1O5)] 0.1576873 -3.3578451 -2.360885 @ 0.000027657 -0.000021074 0.000033342 -0.000000704 -0.000013461 -0.000069469 0.000007435 -0.000001884 -0.000006300 -0.000036819 -0.000057594 -0.000176304 -0.000042005 -0.000096207 -0.000035814 0.000027369 0.000076189 0.000050433 0.000023204 -0.000012918 -0.000015812 -0.000007484 -0.000016002 0.000004414 -0.000028073 -0.000006749 0.000005005 -0.000019012 -0.000016944 -0.000001584 0.000009765 -0.000007160 0.000002305 0.000005071 0.000051729 -0.000041200 0.000005089 0.000023564 0.000016086 -0.000010630 0.000051428 -0.000018454 -0.000025986 0.000013315 -0.000006899 -0.000044516 0.000070474 0.000004091 0.000004064 0.000084845 0.000016580 0.000056283 -0.000056008 0.000162122 0.000015811 -0.000059582 -0.000000030 -0.000006347 0.000000475 -0.000014921 -0.000013259 -0.000017786 -0.000005889 0.000000180 -0.000001538 0.000026573 0.000023648 -0.000014393 0.000002482 -0.000001928 -0.000045987 0.000070426 0.000016637 0.000020120 -0.000007680 -0.000011564 0.000017443 -0.000039799 0.000002417 0.000048210 0.000087735 0.000008859 0.000002699 0.000024646 -0.000002722 -0.000012018 -0.000023322 -0.000011794 0.000007250 -0.000013999 0.000008122 0.000004310 0.000006560 -0.000003336 -0.000002413 -0.000002872 0.000007907 0.000011331 0.000000375 -0.000000133 0.000005885 0.000001235 0.000007870 -0.000008670 -0.000015816 0.000017937 -0.000011929 -0.000005856 -0.000001010 -0.000014838 -0.000003765 -0.000018236 -0.000013544 -0.000008468 -0.000000882 -0.000005773 0.000001084 -0.000000974 -0.000001740 0.000009885 0.000010764 -0.000004805 -0.000000145 0.000007535 -0.000003715 -0.000004127 0.000002208 -0.000003203 0.000006334 -0.000001932 0.000001719 -0.000004529 0.000000010 0.000011656 -0.000001971 -0.000006433 0.000000909 -0.000006131 -0.000000163 0.000003028 -0.000004047 -0.000005423 -0.000000350 0.000001561 0.000001001 0.000009120 0.000001549 -0.000000133 0.000002442 0.000006482 0.000001898 0.000005062 -0.000008725 0.000004829 0.000011333 0.000007258 -0.000000396 -0.000005329 -0.000003266 -0.000001677 -0.000000919 -0.000001368 370.2497999999997 AuxInfo=1/0/N:20,21,22,23,28,29,26,27,16,17,10,11,24,25,18,19,14,15,9,12,13,7,8,6,2,3,4,5,1/E:(1,2,3,4)(9,10)(11,12)(15,16)(17,18)(20,21)(22,23)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,25.1,26.1,27.1,28.1/rA:54OO1O1O1O1NCCCCCC3C3C3C3CCC3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;;;;s7;s8;s9;s9;s1s10s12;s1s11s13;s7;s8;s2s12s16;s3s13s17;s7;s7;s8;s8;s9;s6s24;s24;s25;s26;s27s28;s9;s10;s10;s11;s11;s16;s16;s17;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000299392 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C23H25NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 370.2497999999997 0 1 AuxInfo=1/0/N:20,21,22,23,28,29,26,27,16,17,10,11,24,25,18,19,14,15,9,12,13,7,8,6,2,3,4,5,1/E:(1,2,3,4)(9,10)(11,12)(15,16)(17,18)(20,21)(22,23)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,25.1,26.1,27.1,28.1/rA:54OO1O1O1O1NCCCCCC3C3C3C3CCC3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;;;;s7;s8;s9;s9;s1s10s12;s1s11s13;s7;s8;s2s12s16;s3s13s17;s7;s7;s8;s8;s9;s6s24;s24;s25;s26;s27s28;s9;s10;s10;s11;s11;s16;s16;s17;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7894.inp" -scrdir="/scratch/" chk=000299392-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000299392 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000491 0.000087 0.155552 0.023142 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.313857e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2901.7640716191 340 796 340 105 105 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F C23H25NO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 370.2497999999997 AuxInfo=1/0/N:20,21,22,23,28,29,26,27,16,17,10,11,24,25,18,19,14,15,9,12,13,7,8,6,2,3,4,5,1/E:(1,2,3,4)(9,10)(11,12)(15,16)(17,18)(20,21)(22,23)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,25.1,26.1,27.1,28.1/rA:54OO1O1O1O1NCCCCCC3C3C3C3CCC3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;;;;s7;s8;s9;s9;s1s10s12;s1s11s13;s7;s8;s2s12s16;s3s13s17;s7;s7;s8;s8;s9;s6s24;s24;s25;s26;s27s28;s9;s10;s10;s11;s11;s16;s16;s17;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1838818 0.1622580 0.1060909 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= 128955 LenC2= 21605 LenP2D= 66193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 5.03D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 328 328 328 329 329 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1319.80348279207 -1319.88474973537 -0.081266943302 -1317.87276971007 2.011980025301 -1319.87525970578 -2.002489995711 -1317.52353401517 2.351725690613 -1320.43883983164 -2.915305816463 -1320.44615870675 -0.007318875110 -1320.53716288832 -0.091004181570 -1320.54403500327 -0.006872114952 -1320.54581183695 -0.001776833686 -1320.54654662282 -0.000734785863 -1320.54662292943 -0.000076306618 -1320.54664096352 -0.000018034083 -1320.54688180302 -0.000240839499 -1320.54689237921 -0.000010576194 -1320.54687938095 0.000012998256 -1320.54689472101 -0.000015340060 -1320.54689551662 -0.000000795608 -1320.54689552823 -0.000000011611 -1320.54689553102 -0.000000002783 -1320.54689553192 -0.000000000902 -1320.54689553212 -0.000000000206 -1320.54689553214 -0.000000000019 -1320.54689553 23 1.314176341384e+03 -8.883184325647e+03 3.346697017112e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 370102 IEndB= 370102 NGot= 402653184 MDV= 402415663 LenX= 402415663 LenY= 402299622 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652300 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 165 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.47D-14 1.00D-09 XBig12= 8.98D+02 1.21D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.47D-14 1.00D-09 XBig12= 8.96D+02 6.12D+00. 162 vectors produced by pass 2 Test12= 2.47D-14 1.00D-09 XBig12= 1.96D+00 1.35D-01. 162 vectors produced by pass 3 Test12= 2.47D-14 1.00D-09 XBig12= 1.04D-03 2.70D-03. 106 vectors produced by pass 4 Test12= 2.47D-14 1.00D-09 XBig12= 1.59D-07 3.17D-05. 11 vectors produced by pass 5 Test12= 2.47D-14 1.00D-09 XBig12= 1.71D-11 3.33D-07. 3 vectors produced by pass 6 Test12= 2.47D-14 1.00D-09 XBig12= 5.31D-15 6.04D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 768 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.320 -3.983 320.363 3.321 -3.047 227.177 388.427 -16.277 747.526 14.331 -50.115 475.119 (Enter /mnt/data/applications/G09/g09/l716.exe) PT17722.200S 2018-04-20T04:23:07.000+02:00 -18.84338 -18.78088 -18.77788 -18.75133 -18.75113 -14.19116 -9.99906 -9.99891 -9.98865 -9.98831 -9.96185 -9.94107 -9.93963 -9.93887 -9.93227 -9.93226 -9.93131 -9.92797 -9.92764 -9.92392 -9.92006 -9.91951 -9.91874 -9.90960 -9.90955 -9.89945 -9.89888 -9.89633 -9.89369 -1.08955 -1.02551 -0.94638 -0.94581 -0.93225 -0.80751 -0.79917 -0.78780 -0.76026 -0.73658 -0.72432 -0.69932 -0.68601 -0.67140 -0.66228 -0.63873 -0.63269 -0.63082 -0.62989 -0.60244 -0.59687 -0.55499 -0.54411 -0.53099 -0.51776 -0.50778 -0.49029 -0.48158 -0.46394 -0.45752 -0.44940 -0.44275 -0.43986 -0.43817 -0.43580 -0.42707 -0.42219 -0.41732 -0.41291 -0.40658 -0.40326 -0.39669 -0.39338 -0.38638 -0.37901 -0.37039 -0.36551 -0.36388 -0.36153 -0.35680 -0.35083 -0.34805 -0.34579 -0.34238 -0.33946 -0.33511 -0.33201 -0.32967 -0.32524 -0.31802 -0.31634 -0.30841 -0.30536 -0.29993 -0.29633 -0.29563 -0.29313 -0.25702 -0.24807 -0.24475 -0.23971 -0.23488 -0.22258 -0.20618 -0.20139 -0.19698 -0.11905 -0.10496 -0.07794 -0.05171 -0.03314 0.00801 0.01107 0.03877 0.05456 0.05933 0.06741 0.08013 0.08770 0.09110 0.09562 0.09958 0.10546 0.10861 0.11303 0.11410 0.11820 0.12121 0.12518 0.12889 0.13350 0.13394 0.13609 0.13809 0.13963 0.14373 0.14486 0.14546 0.15063 0.15220 0.15505 0.15573 0.16751 0.17226 0.17816 0.18124 0.18398 0.19215 0.19391 0.19804 0.20064 0.20524 0.20876 0.21373 0.21472 0.21738 0.21941 0.22459 0.22890 0.23717 0.24152 0.24568 0.24870 0.25632 0.25939 0.26684 0.26810 0.27198 0.27971 0.28363 0.29154 0.29562 0.29823 0.29932 0.31491 0.31658 0.32265 0.32924 0.33511 0.33644 0.33842 0.34556 0.34917 0.34975 0.35311 0.35635 0.36656 0.36723 0.36852 0.37414 0.37759 0.38559 0.38678 0.39145 0.40005 0.40321 0.40756 0.40938 0.41343 0.41972 0.42004 0.42632 0.44032 0.44378 0.45538 0.46446 0.46903 0.47543 0.48197 0.48684 0.48999 0.49562 0.49976 0.50674 0.50752 0.51315 0.51856 0.52707 0.53571 0.53627 0.54142 0.56189 0.56453 0.57276 0.57843 0.58180 0.59062 0.60034 0.60486 0.60866 0.62141 0.63012 0.63606 0.65531 0.66095 0.66968 0.68430 0.69953 0.71479 0.72957 0.73535 0.74867 0.76318 0.78642 0.80359 0.80438 0.81281 0.82462 0.83653 0.84301 0.84995 0.86524 0.87175 0.89036 0.89652 0.91592 0.92400 0.93316 0.93538 0.94605 0.95311 0.95671 0.96034 0.96525 0.97215 0.97584 0.98911 0.99464 1.00643 1.03238 1.04356 1.04877 1.06077 1.06835 1.07189 1.08522 1.09090 1.10419 1.10487 1.11895 1.12090 1.13141 1.13639 1.14955 1.15854 1.16136 1.16629 1.17261 1.18026 1.19861 1.21601 1.24759 1.25541 1.26001 1.26597 1.26878 1.28834 1.30748 1.36959 1.38036 1.40878 1.41220 1.42575 1.45868 1.46086 1.49113 1.55319 1.63056 1.73449 1.74940 1.78025 1.84108 22.30053 22.40670 22.42832 22.53086 22.53935 22.55772 22.57030 22.57586 22.59605 22.62995 22.63509 22.64279 22.64627 22.64992 22.66017 22.66058 22.67214 22.67246 22.69741 22.71773 22.75129 22.77113 22.79636 31.37881 41.48480 41.52792 41.57338 41.58013 41.58747 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.252934 -0.196050 -0.204363 -0.215438 -0.198872 0.034810 0.314950 0.308607 -0.398744 -0.543192 -0.546231 0.098362 0.100145 0.114979 0.122713 -0.552520 -0.550247 0.046763 0.043897 -0.736850 -0.740227 -0.725421 -0.738838 0.489760 0.184596 -0.355223 -0.374623 -0.244169 -0.230658 0.351625 0.242154 0.247675 0.244448 0.245296 0.239321 0.245915 0.236711 0.250283 0.239683 0.210896 0.223638 0.225956 0.216358 0.213473 0.210494 0.222391 0.236526 0.226599 0.217126 0.211623 0.234441 0.284351 0.231258 0.236775 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O N C C C C C C C C C C C C C C C C C C C C C C C -0.252934 -0.196050 -0.204363 -0.215438 -0.198872 0.034810 0.314950 0.308607 -0.047119 -0.053364 -0.056487 0.098362 0.100145 0.114979 0.122713 -0.067284 -0.063253 0.046763 0.043897 -0.062632 -0.084440 -0.056010 -0.083490 0.489760 0.184596 -0.120782 -0.090272 -0.012911 0.006117 0.00000 2.74440935e-01 -3.45748757e+00 2.20074986e+00 2.67320397e+02 -3.98314229e+00 3.20362615e+02 3.32053196e+00 -3.04671749e+00 2.27176813e+02 -3.0495 -0.0008 -0.0006 -0.0005 4.1374 6.4431 15.6112 32.4592 37.5740 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5684 32.4166 37.5505 43.6841 62.1108 68.4388 82.3265 99.8597 113.4732 118.7380 124.3968 132.7995 179.3923 185.4086 198.0728 214.6397 223.6660 228.9424 240.8214 246.9522 266.3442 278.3530 283.5191 294.7836 302.6816 308.0017 333.0874 339.2055 355.5890 368.9592 387.2412 397.3428 416.3314 424.6330 442.5461 466.8249 470.6902 479.3759 516.0590 530.7972 542.4025 545.3027 561.3104 574.3908 588.8201 604.3204 626.7213 649.5307 655.4803 670.5122 687.4319 726.7609 770.8695 778.6821 784.1078 793.8105 798.5431 821.2820 838.9943 884.1679 885.1659 886.5043 906.4382 919.2933 924.9480 933.5705 938.5894 940.6492 965.2193 969.1154 977.7056 992.7925 995.6054 1000.6462 1012.0689 1013.9206 1042.0712 1054.6416 1076.5707 1109.2304 1124.2711 1126.0125 1129.2455 1131.8603 1148.5892 1156.4842 1165.6547 1173.2315 1189.5644 1192.5936 1203.1484 1210.4827 1236.5766 1251.3032 1258.0009 1267.4281 1281.0353 1282.2780 1292.3529 1292.6932 1298.9224 1320.6320 1328.8829 1350.9405 1363.6393 1377.2475 1379.8094 1380.0776 1391.6330 1398.3390 1399.1558 1432.1644 1433.3929 1440.1068 1444.1990 1444.6891 1465.4897 1465.5608 1468.9689 1469.9816 1471.5669 1482.7594 1484.2710 1487.4452 1489.3679 1569.6113 1577.1090 1583.3004 1607.7923 1629.6666 1665.2721 2959.6653 2961.3895 2961.9138 2964.3584 2968.9035 2970.0081 2977.7806 2979.2698 3029.4818 3032.1564 3042.5324 3057.8128 3058.6136 3063.4254 3064.4424 3070.8585 3071.2433 3073.6802 3075.6260 3077.8411 3081.0297 3120.0713 3142.3739 3162.3468 3187.8065 9.3825 4.3620 5.4728 4.4098 5.5191 4.0166 4.9456 5.0970 4.9698 4.4732 4.1776 4.1796 5.7536 4.4580 1.1604 1.0454 1.8623 3.2783 3.9588 1.5264 1.6714 1.8423 2.0638 4.5789 3.2476 7.8371 2.4170 3.0261 2.5727 2.3464 8.1917 2.2380 2.5934 3.6743 4.1796 4.1909 4.4501 4.0871 5.0772 4.5742 4.1222 4.3953 5.1293 4.7716 4.3388 5.5843 5.8633 4.5806 5.0375 4.6849 5.8266 3.3143 5.6172 1.8675 3.5110 3.9394 2.9899 4.9226 4.9207 1.6810 1.8115 1.6041 2.4331 2.0469 2.0819 1.7169 1.4333 1.4362 2.2247 1.4041 1.9617 3.7973 1.3433 3.0904 1.4692 1.4904 3.9135 2.7013 3.1354 2.2972 2.0060 1.8665 1.9167 2.0245 1.3893 1.9079 2.0962 1.1575 2.3062 2.1369 5.2515 3.2285 1.6055 2.3848 2.5642 2.3615 1.6987 1.7362 1.8901 1.8642 1.5063 2.2969 1.8452 2.4189 3.8416 4.0532 1.2023 1.2051 6.1330 1.2051 1.2038 1.0863 1.0884 2.3773 1.0869 1.0901 1.0490 1.0491 2.5041 1.0612 1.0631 1.0588 1.0589 1.0595 1.0595 10.9394 10.8616 6.5235 6.6912 8.8267 9.3678 1.0641 1.0649 1.0627 1.0640 1.0368 1.0360 1.0368 1.0365 1.0953 1.0948 1.0821 1.0944 1.0948 1.0994 1.0994 1.0996 1.0995 1.0991 1.0988 1.0988 1.0991 1.0869 1.0907 1.0957 1.0956 0.0013 0.0027 0.0045 0.0050 0.0125 0.0111 0.0197 0.0299 0.0377 0.0372 0.0381 0.0434 0.1091 0.0903 0.0268 0.0284 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0.9845 1.0085 0.7365 0.1618 0.3401 3.7539 0.5245 0.3752 0.8954 0.4333 1.2272 8.1632 0.4306 0.0553 1.0815 1.1666 1.0893 0.4090 3.4854 2.7434 6.2425 0.4192 0.8162 0.5332 1.0533 1.0217 3.0472 0.1455 2.6407 1.3930 0.3053 0.0826 7.4083 0.2239 0.2291 3.2210 5.0156 7.8979 19.0203 3.0501 4.8998 0.6389 7.8403 0.5036 6.2759 8.1758 5.3589 18.2812 4.5058 4.3686 7.5167 21.7965 15.1548 7.5236 28.8722 13.6529 9.5067 1.7244 6.5067 0.1141 0.8823 3.1066 15.6065 2.5961 1.4700 2.6232 3.3606 0.4445 10.0289 4.6769 1.7449 127.8546 12.0619 13.8737 0.7154 7.3874 11.5782 16.8905 230.1682 70.0683 15.5853 8.3260 13.1545 89.6440 19.2651 8.6340 47.1759 66.0996 140.9571 27.3058 40.1897 45.6059 8.9414 112.3652 0.7691 2.6220 5.4817 1.5452 58.1972 9.0118 28.2428 183.9253 3.0299 88.2580 24.0191 16.2588 15.4246 18.9644 11.9594 7.7443 7.5885 14.6620 2.8343 12.9697 2.2529 2.4406 34.0655 10.3605 12.6711 7.7384 6.9369 12.6238 10.8260 15.5834 271.5875 24.4934 12.2139 63.8189 110.4732 13.0963 15.1047 14.4458 14.0275 45.3238 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