Gaussian 09 GINC-KIMIK2079 CBGUSER 000285828 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 328.2329999999998 0 1 AuxInfo=1/0/N:10,26,8,9,6,25,22,23,11,12,19,20,13,14,17,16,21,7,18,15,24,5,4,3,2,1/E:(3,4)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:54OOOO1CCC3CCCC3C3C3C3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s7;s7;s11;s12;s1s13s14;s1;s2s16;s2;s18;s18;;s19s21;s20s21;s3s4s21;s3;s25;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s16;s16;s17;s17;s19;s20;s22;s23;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6396.inp" -scrdir="/scratch/" chk=000285828.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 000285828 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 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 16 16 16 17 17 18 18 19 19 20 20 21 21 21 22 23 25 25 25 26 26 26 15 16 17 18 24 25 24 6 7 8 9 10 27 28 11 12 29 30 31 32 33 34 35 36 37 13 38 14 39 15 40 15 41 17 42 43 44 45 19 20 22 46 23 47 22 23 24 48 49 26 50 51 52 53 54 1.3828 1.4562 1.4625 1.3695 1.3805 1.4628 1.2124 1.5556 1.5284 1.5401 1.5451 1.5254 1.1073 1.1076 1.403 1.4068 1.0954 1.0956 1.0948 1.0941 1.0943 1.0957 1.0954 1.0959 1.0975 1.3987 1.0916 1.3918 1.0908 1.3979 1.0836 1.407 1.087 1.5266 1.1088 1.1024 1.1018 1.1088 1.4032 1.4135 1.3947 1.0847 1.3864 1.0879 1.4045 1.4103 1.4738 1.0955 1.0949 1.5145 1.1048 1.105 1.0959 1.0974 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 17 24 6 6 6 7 7 8 5 5 5 10 10 27 5 5 11 5 5 5 29 29 30 5 5 5 32 32 33 6 6 6 35 35 36 7 7 13 7 7 14 11 11 15 12 12 15 1 1 13 1 1 1 17 17 42 2 2 2 16 16 44 2 2 19 18 18 22 18 18 23 22 22 23 19 19 21 20 20 21 3 3 4 3 3 3 26 26 50 25 25 25 52 52 53 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 16 18 25 7 8 9 8 9 9 10 27 28 27 28 28 11 12 12 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 13 38 38 14 39 39 15 40 40 15 41 41 13 14 14 17 42 43 42 43 43 16 44 45 44 45 45 19 20 20 22 46 46 23 47 47 23 24 24 21 48 48 21 49 49 4 21 21 26 50 51 50 51 51 52 53 54 53 54 54 117.8595 118.4917 117.6614 110.8367 108.8193 108.6984 112.3325 107.4633 108.5995 113.704 108.8908 109.5207 109.5765 109.4401 105.3734 119.5278 122.0019 118.4429 111.0316 111.4261 111.8961 107.1878 107.0237 108.042 111.5483 111.8671 111.0007 107.6721 107.4718 107.0474 111.1262 111.7329 111.5484 107.466 107.5801 107.1591 121.7256 119.7164 118.5578 121.2764 120.3367 118.3865 118.2046 119.7644 122.0306 118.6712 121.6276 119.7009 125.6009 112.7233 121.6755 102.6761 109.7254 108.7301 111.3232 113.2587 110.7748 102.6776 108.4418 109.5561 113.497 111.2571 111.0124 125.3315 112.6471 122.0208 118.3336 121.8419 119.8242 118.6515 119.4966 121.8517 120.1617 118.2861 121.5521 120.5666 120.1413 119.292 120.2656 120.5105 119.2239 121.2675 110.6749 128.0544 109.8024 108.5949 100.7579 112.6191 113.3422 110.994 111.5371 111.5788 111.0153 107.9106 107.4947 107.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 15 15 15 18 18 18 17 17 25 25 24 24 24 7 7 7 8 8 8 9 9 9 6 6 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 5 27 27 27 28 28 28 5 5 12 12 5 5 11 11 7 7 38 38 7 7 39 39 11 11 40 40 12 12 41 41 1 1 1 42 42 42 43 43 43 2 2 20 20 2 2 19 19 18 18 46 46 18 18 47 47 23 23 24 24 22 22 24 24 22 22 23 23 3 3 3 50 50 50 51 51 51 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 15 15 16 16 16 17 17 17 18 18 24 24 25 25 25 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 26 13 14 17 42 43 16 44 45 19 20 4 21 26 50 51 10 27 28 10 27 28 10 27 28 11 12 11 12 11 12 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 13 38 13 38 14 39 14 39 15 40 15 40 15 41 15 41 1 14 1 14 1 13 1 13 2 44 45 2 44 45 2 44 45 22 46 22 46 23 47 23 47 21 48 21 48 21 49 21 49 19 48 19 48 20 49 20 49 3 4 3 4 52 53 54 52 53 54 52 53 54 -0.9621 179.219 -175.7456 -57.2824 64.0129 -175.3829 64.2327 -57.0711 -0.6571 179.6315 2.023 -178.5733 78.3353 -45.1987 -161.8583 -58.2671 179.2524 64.5057 65.7364 -56.7441 -171.4908 -176.1587 61.3608 -53.3859 -45.1545 136.7784 -167.1257 14.8072 73.4871 -104.58 53.5084 -65.897 173.019 176.6197 57.2144 -63.8696 -64.6589 175.9357 54.8517 -61.3939 59.2807 178.7811 178.5964 -60.7289 58.7714 56.8499 177.5246 -62.9751 175.8675 -64.1054 55.8201 -62.0305 57.9965 177.9221 53.0504 173.0775 -66.9969 -178.8307 1.3424 -0.6949 179.4782 178.7657 -1.0112 0.6784 -179.0985 0.2908 -179.9293 -179.8804 -0.1004 -0.2625 179.9422 179.5186 -0.2767 -179.657 0.1467 0.5683 -179.628 179.6669 -0.16 -0.5337 179.6393 127.2342 -115.9348 10.1274 9.9009 126.7319 -107.2059 -115.7059 1.1251 127.1872 -179.6755 0.5528 0.0105 -179.7612 179.7013 -0.4584 -0.0211 179.8192 0.076 -179.9374 179.8524 -0.1609 -0.0543 179.9365 -179.8907 0.1002 -0.1516 179.8616 179.962 -0.0247 0.1403 -179.8507 -179.9771 0.0319 -178.4543 0.8984 1.661 -178.9863 171.2896 50.5177 -68.8541 -67.5671 171.661 52.2892 59.4838 -61.2881 179.3401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 324 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= 22578 NPrTT= 114156 LenC2= 14990 LenP2D= 45956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 5.63D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00163 0.00230 0.00325 0.00424 0.00486 0.00598 0.00778 0.00901 0.00921 0.01067 0.01534 0.01732 0.01831 0.01931 0.01982 0.02013 0.02018 0.02049 0.02060 0.02073 0.02075 0.02082 0.02100 0.02107 0.02116 0.02117 0.02130 0.02139 0.02155 0.02380 0.02842 0.03610 0.04733 0.05058 0.05092 0.05260 0.05337 0.05377 0.05445 0.05491 0.05498 0.05591 0.05603 0.05624 0.05645 0.05738 0.05800 0.05854 0.05932 0.06320 0.06532 0.08875 0.10690 0.11156 0.11630 0.12398 0.13080 0.13354 0.13772 0.14567 0.15261 0.15525 0.15875 0.15966 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16010 0.16013 0.16022 0.16040 0.16089 0.16124 0.16170 0.16228 0.16352 0.21518 0.21988 0.22010 0.22077 0.22473 0.22977 0.22980 0.23368 0.24022 0.24078 0.24366 0.24943 0.25000 0.25009 0.25356 0.25395 0.26292 0.26979 0.27712 0.28160 0.28815 0.29391 0.30577 0.30944 0.31283 0.32365 0.32726 0.32845 0.32935 0.32989 0.33126 0.33210 0.33436 0.33504 0.33613 0.33967 0.34037 0.34073 0.34163 0.34176 0.34186 0.34194 0.34199 0.34225 0.34257 0.34308 0.34357 0.34442 0.34601 0.34757 0.34971 0.35074 0.35178 0.35496 0.35637 0.35913 0.37106 0.39062 0.40546 0.41303 0.41644 0.41900 0.44345 0.44421 0.44692 0.45101 0.45295 0.45710 0.46970 0.47803 0.48722 0.50196 0.51763 0.88177 RFO step: Lambda=-1.04109429D-08. 1 2 0.00067778 0.00000031 0.00000014 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 R50 R51 R52 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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2.11742 2.09281 2.11621 2.07416 2.17223 2.02060 2.09035 1.83446 1.93644 1.93506 1.92818 1.92572 1.90353 1.83568 1.93027 1.93100 1.92777 1.93056 1.90791 2.16899 2.01177 2.10243 2.07958 2.11632 2.08728 2.09154 2.07085 2.12079 2.08140 2.06498 2.13681 2.11078 2.10522 2.06718 2.10065 2.10284 2.07969 2.14279 1.95426 2.18611 1.93345 1.89477 1.80909 1.94101 1.95578 1.92475 1.91518 1.93598 1.93235 1.88913 1.88847 1.90158 0.02627 -3.11434 3.12766 -1.07109 1.04688 3.13430 1.05287 -1.06375 0.01649 -3.12556 0.02143 -3.12747 1.50637 -0.62969 -2.67604 -1.05986 3.08058 1.08294 1.10483 -1.03791 -3.03555 -3.13511 1.00533 -0.99231 -0.96304 2.19357 -3.09670 0.05992 1.10450 -2.02207 0.95851 -1.13065 3.03238 3.10324 1.01408 -1.10608 -1.08777 3.10625 0.98610 -1.04405 1.04942 -3.13790 -3.13687 -1.04340 1.05247 1.01569 3.10916 -1.07816 3.08876 -1.10665 0.99921 -1.06884 1.01893 3.12479 0.94691 3.03469 -1.14264 -3.13043 0.01404 -0.00297 3.14149 3.12635 -0.01630 -0.00067 3.13986 0.00367 -3.13865 -3.14074 0.00012 0.00355 3.14135 -3.13700 0.00080 -3.14125 -0.00068 0.00109 -3.14153 3.13782 -0.00283 -0.00007 -3.14073 -3.11377 -1.03067 1.08400 1.07949 -3.12060 -1.00593 -1.02676 1.05634 -3.11218 3.14128 -0.00019 0.00017 -3.14130 3.14058 0.00035 -0.00146 3.14151 0.00137 -3.14121 -3.14034 0.00027 0.00121 -3.13895 3.14140 0.00123 -0.00161 3.14095 3.13859 -0.00204 0.00030 3.14048 -3.13984 0.00034 -3.12302 0.01105 0.01713 -3.13198 3.05765 0.97120 -1.14216 -1.11666 3.08007 0.96671 1.04662 -1.03984 3.12999 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.003644 0.000678 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.868979e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 16 16 16 17 17 18 18 19 19 20 20 21 21 21 22 23 25 25 25 26 26 26 15 16 17 18 24 25 24 6 7 8 9 10 27 28 11 12 29 30 31 32 33 34 35 36 37 13 38 14 39 15 40 15 41 17 42 43 44 45 19 20 22 46 23 47 22 23 24 48 49 26 50 51 52 53 54 1.4103 1.4659 1.4716 1.3993 1.4024 1.4929 1.2586 1.5691 1.5474 1.5508 1.5601 1.5436 1.1095 1.1082 1.4195 1.421 1.1057 1.1045 1.1058 1.1068 1.1051 1.1054 1.1057 1.105 1.1049 1.4118 1.0964 1.4094 1.0939 1.4157 1.0944 1.4126 1.0946 1.5276 1.1079 1.1079 1.1071 1.107 1.4192 1.4192 1.4079 1.0936 1.4029 1.094 1.4173 1.4227 1.486 1.095 1.0931 1.5316 1.1042 1.102 1.1061 1.1038 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 17 24 6 6 6 7 7 8 5 5 5 10 10 27 5 5 11 5 5 5 29 29 30 5 5 5 32 32 33 6 6 6 35 35 36 7 7 13 7 7 14 11 11 15 12 12 15 1 1 13 1 1 1 17 17 42 2 2 2 16 16 44 2 2 19 18 18 22 18 18 23 22 22 23 19 19 21 20 20 21 3 3 4 3 3 3 26 26 50 25 25 25 52 52 53 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 16 18 25 7 8 9 8 9 9 10 27 28 27 28 28 11 12 12 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 13 38 38 14 39 39 15 40 40 15 41 41 13 14 14 17 42 43 42 43 43 16 44 45 44 45 45 19 20 20 22 46 46 23 47 47 23 24 24 21 48 48 21 49 49 4 21 21 26 50 51 50 51 51 52 53 54 53 54 54 117.3146 118.0481 116.2147 110.4043 109.2806 108.0848 112.3328 108.8062 107.8069 115.549 107.6839 108.7768 109.5276 108.8787 106.0022 120.1396 122.9418 116.9133 109.5203 112.3841 111.4185 107.7311 107.5183 108.0826 110.3828 111.5212 110.8227 107.911 108.2917 107.7866 110.5688 111.8412 111.0576 107.3871 107.8755 107.9398 122.3122 119.7512 117.9365 121.8217 120.0207 118.1576 119.2744 119.4054 121.3202 119.9088 121.2492 118.8416 124.4596 115.7713 119.7691 105.1083 110.9506 110.8726 110.4729 110.335 109.0642 105.1741 110.5983 110.6384 110.4542 110.6124 109.3151 124.2747 115.2646 120.4607 119.1509 121.257 119.5921 119.8355 118.652 121.5125 119.2546 118.315 122.4303 120.939 120.6214 118.4395 120.3591 120.4835 119.1573 122.7716 111.9703 125.2566 110.7805 108.5613 103.6525 111.2116 112.0567 110.281 109.73 110.9224 110.7172 108.2378 108.203 108.9527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 15 15 15 18 18 18 17 17 25 25 24 24 24 7 7 7 8 8 8 9 9 9 6 6 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 5 27 27 27 28 28 28 5 5 12 12 5 5 11 11 7 7 38 38 7 7 39 39 11 11 40 40 12 12 41 41 1 1 1 42 42 42 43 43 43 2 2 20 20 2 2 19 19 18 18 46 46 18 18 47 47 23 23 24 24 22 22 24 24 22 22 23 23 3 3 3 50 50 50 51 51 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 15 15 16 16 16 17 17 17 18 18 24 24 25 25 25 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 13 14 17 42 43 16 44 45 19 20 4 21 26 50 51 10 27 28 10 27 28 10 27 28 11 12 11 12 11 12 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 13 38 13 38 14 39 14 39 15 40 15 40 15 41 15 41 1 14 1 14 1 13 1 13 2 44 45 2 44 45 2 44 45 22 46 22 46 23 47 23 47 21 48 21 48 21 49 21 49 19 48 19 48 20 49 20 49 3 4 3 4 52 53 54 52 53 54 52 53 1.5182 -178.4275 179.171 -61.4029 59.9502 179.5855 60.3275 -60.9473 0.913 -179.1049 1.2342 -179.1946 86.2903 -36.0974 -153.3449 -60.7384 176.4913 62.0345 63.2924 -59.4779 -173.9346 -179.6393 57.5904 -56.8664 -55.17 125.693 -177.4243 3.4388 63.291 -115.8459 54.9171 -64.783 173.7413 177.8061 58.106 -63.3697 -62.3266 177.9733 56.4976 -59.8306 60.1157 -179.7992 -179.7415 -59.7952 60.2899 58.1856 178.1319 -61.783 176.9626 -63.4165 57.2407 -61.2498 58.3711 179.0283 54.2436 173.8645 -65.4782 -179.3607 0.8054 -0.1729 179.9931 179.1276 -0.9337 -0.0354 179.9034 0.2111 -179.8314 -179.9521 0.0054 0.202 179.9857 -179.7378 0.0459 -179.9816 -0.0379 0.0617 -179.9946 179.7855 -0.163 -0.0034 -179.9519 -178.4429 -59.0887 62.0726 61.8129 -178.833 -57.6716 -58.8633 60.4908 -178.3478 179.9878 -0.0092 0.0065 -179.9905 179.9359 0.0133 -0.0813 179.9961 0.0817 -179.9767 -179.9212 0.0203 0.0682 -179.8472 179.9886 0.0732 -0.0945 179.9627 179.8276 -0.1152 0.0185 179.935 -179.9003 0.0163 -178.9071 0.6513 1.0123 -179.4292 175.173 55.6309 -65.4566 -63.9973 176.4606 55.3731 59.9498 -59.5923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 328.2329999999998 AuxInfo=1/0/N:10,26,8,9,6,25,22,23,11,12,19,20,13,14,17,16,21,7,18,15,24,5,4,3,2,1/E:(3,4)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:54OOOO1CCC3CCCC3C3C3C3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s7;s7;s11;s12;s1s13s14;s1;s2s16;s2;s18;s18;;s19s21;s20s21;s3s4s21;s3;s25;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s16;s16;s17;s17;s19;s20;s22;s23;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7691247 0.0421086 0.0417689 -9.97402 -9.96694 -9.96304 -9.95757 -9.94867 -9.91502 -9.91399 -9.91241 -9.91101 -9.91003 -9.90676 -9.90228 -9.89933 -9.89895 -9.89673 -9.89580 -9.88676 -9.88357 -9.87601 -9.87449 -9.87117 -1.01592 -0.99684 -0.98060 -0.93350 -0.79417 -0.78644 -0.74723 -0.72822 -0.70675 -0.69197 -0.68304 -0.67854 -0.66327 -0.64913 -0.61849 -0.60749 -0.59661 -0.56259 -0.55571 -0.55480 -0.54631 -0.53549 -0.50442 -0.49945 -0.49254 -0.48349 -0.47165 -0.44140 -0.43872 -0.42721 -0.41786 -0.41678 -0.40851 -0.40479 -0.40249 -0.40000 -0.39380 -0.39044 -0.38764 -0.38397 -0.37368 -0.37150 -0.36388 -0.36246 -0.35633 -0.35049 -0.34537 -0.34002 -0.33717 -0.33277 -0.32880 -0.32342 -0.31702 -0.31577 -0.31280 -0.29835 -0.29432 -0.28982 -0.28664 -0.28396 -0.28316 -0.27602 -0.26660 -0.26395 -0.24902 -0.23801 -0.22800 -0.22122 -0.20415 -0.18693 -0.06863 -0.04255 -0.03549 -0.01861 0.02110 0.02805 0.06773 0.06983 0.07899 0.08423 0.08783 0.09861 0.10229 0.10308 0.10509 0.11031 0.11527 0.11719 0.11756 0.12867 0.13202 0.13986 0.14595 0.14672 0.15083 0.15344 0.15684 0.15902 0.16192 0.16298 0.16467 0.16757 0.17259 0.17688 0.18243 0.18430 0.18871 0.18989 0.19262 0.20064 0.20332 0.20583 0.20772 0.20931 0.21503 0.21843 0.22061 0.22619 0.22975 0.23873 0.24339 0.24890 0.25030 0.25816 0.26023 0.26347 0.26849 0.27653 0.27704 0.28242 0.28381 0.28640 0.29667 0.30193 0.30440 0.30662 0.31335 0.31892 0.32170 0.32262 0.32580 0.33143 0.33467 0.34733 0.35053 0.35292 0.36139 0.36150 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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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 -2.1542 0.6578 -1.3923 2.6480 -151.9999 -153.1917 -151.2954 -4.0384 -10.5463 -0.3219 0.1625 -1.0294 0.8669 -4.0384 -10.5463 -0.3219 25.8502 82.6396 -20.1121 24.0294 -56.7869 -147.0502 17.6303 24.4273 0.1364 30.9518 -29305.5152 -1194.2574 -1027.9761 -425.8752 -471.0371 -54.6889 -59.7587 638.5641 -65.8313 -5329.5543 -5397.8210 -378.1766 -2.0120 218.8098 -1.8295 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2329999999998 AuxInfo=1/0/N:10,26,8,9,6,25,22,23,11,12,19,20,13,14,17,16,21,7,18,15,24,5,4,3,2,1/E:(3,4)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:54OOOO1CCC3CCCC3C3C3C3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s7;s7;s11;s12;s1s13s14;s1;s2s16;s2;s18;s18;;s19s21;s20s21;s3s4s21;s3;s25;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s16;s16;s17;s17;s19;s20;s22;s23;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9673851 0.0385608 0.0380646 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= 281 282 282 282 282 MxSgAt= 54 MxSgA2= 54. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F 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= 22578 NPrTT= 114156 LenC2= 14620 LenP2D= 44952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 5.80D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 276 278 278 278 278 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1153.98280830405 -1154.16877481820 -0.185966514151 -1154.35163243537 -0.182857617173 -1153.05615002982 1.295482405550 -1154.35884363444 -1.302693604619 -1154.50524690258 -0.146403268133 -1154.50633801264 -0.001091110062 -1154.50684056664 -0.000502554000 -1154.50695671552 -0.000116148888 -1154.50696435961 -0.000007644084 -1154.50715502416 -0.000190664547 -1154.50716059582 -0.000005571660 -1154.50715815875 0.000002437062 -1154.50716106626 -0.000002907511 -1154.50716115872 -0.000000092451 -1154.50716116017 -0.000000001451 -1154.50716116029 -0.000000000128 -1154.50716116028 0.000000000010 -1154.50716116 18 1.149953239301e+03 -6.874813388438e+03 2.478556241866e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322018 IEndB= 322018 NGot= 402653184 MDV= 402447979 LenX= 402447979 LenY= 402347682 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. -8.47541975e-01 2.58783435e-01 -5.47774934e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 8 8 8 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 1 1 1 0.007250849 0.000342714 0.003599610 -0.009688144 0.001324791 -0.003009736 -0.010213732 -0.000313840 -0.018344242 0.032527868 0.005832453 0.062315112 -0.005617369 -0.002556505 -0.003200273 -0.001188193 -0.000768259 -0.004825072 -0.009313607 -0.000920559 -0.000659572 0.000282090 0.000930443 0.001658333 0.000034183 -0.003351643 -0.000921932 -0.000511071 0.004846210 0.002673777 -0.002219593 0.001959551 -0.005938727 -0.003404840 -0.005908612 0.006852442 0.000483857 0.001823153 -0.003470386 -0.002288261 -0.000083882 -0.002252307 0.002821943 -0.005538656 0.012205688 -0.002728886 -0.002999046 0.011452628 0.002510080 0.001183059 -0.011553588 0.001848974 -0.001294149 -0.011684252 -0.002467322 0.000955202 0.003645271 0.001643105 -0.000171397 0.001648994 0.005174123 -0.000358927 0.004934368 0.005872643 0.000440398 0.008446497 0.006760186 -0.003647997 -0.011332599 -0.027853352 -0.001853105 -0.043340129 0.002667983 0.004959131 -0.007898866 0.002336449 -0.007758512 0.007208980 -0.000598688 -0.001783770 -0.000056734 -0.000020581 0.000046538 -0.000234458 -0.006112815 -0.000919127 -0.003367924 0.000961777 0.002635656 0.005432437 0.002872610 -0.005905468 0.001418284 -0.008617432 -0.001519908 -0.001092651 0.002878155 0.004040258 -0.005625495 0.003825922 -0.005154265 0.002157193 -0.003730188 0.005346749 -0.002008344 -0.003319210 -0.001300678 0.004842228 0.004445894 0.001314335 0.000128657 -0.000729801 0.001129755 -0.001902747 -0.001506499 -0.000463485 0.001241963 0.003791316 0.004425072 -0.004145162 0.003592121 -0.000623675 0.002942472 0.004036587 0.003213282 0.001002105 0.000381776 0.004188101 -0.003045201 -0.000621626 0.002606365 0.004070851 -0.004292401 0.003084704 -0.000427518 -0.003480554 0.001887584 0.004433440 -0.002943985 0.000202098 -0.002241536 0.001192432 -0.000421094 -0.000870821 -0.000254215 0.000501876 0.001815906 0.002555709 -0.001479234 -0.000410863 0.006848337 -0.001604143 0.002628197 0.006268750 -0.000660110 -0.001838005 -0.002444962 -0.001451830 -0.004756799 0.000301608 0.001592400 0.001700508 0.062315112 0.008098333 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1154.52633839385 -1154.52635353872 -0.000015144868 -1154.52635344999 0.000000088729 -1154.52635358045 -0.000000130467 -1154.52635359899 -0.000000018536 -1154.52635360195 -0.000000002961 -1154.52635360207 -0.000000000116 -1154.52635360203 0.000000000038 -1154.52635360 8 1.148698810082e+03 -6.789741363473e+03 2.436691820756e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322018 IEndB= 322018 NGot= 402653184 MDV= 402447979 LenX= 402447979 LenY= 402347682 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 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 -18.809043 -18.797397 -18.797275 -18.750458 -10.021648 -9.981039 -9.969484 -9.965826 -9.964212 -9.952027 -9.922328 -9.919539 -9.918315 -9.918278 -9.916708 -9.914143 -9.907781 -9.906662 -9.904798 -9.902912 -9.902356 -9.890389 -9.890318 -9.881312 -9.881077 -9.876463 -0.996722 -0.986909 -0.972357 -0.919727 -0.790472 -0.781041 -0.742711 -0.724904 -0.703633 -0.689932 -0.680821 -0.677308 -0.661971 -0.649072 -0.615955 -0.604708 -0.592730 -0.562060 -0.556160 -0.554142 -0.545449 -0.535916 -0.504375 -0.500787 -0.490098 -0.474878 -0.460225 -0.459319 -0.437491 -0.426814 -0.417437 -0.416270 -0.405214 -0.401876 -0.397679 -0.396931 -0.392968 -0.390232 -0.386974 -0.381264 -0.374276 -0.372072 -0.360652 -0.359426 -0.358567 -0.352731 -0.345946 -0.338732 -0.333763 -0.331218 -0.326363 -0.325290 -0.319941 -0.317523 -0.312835 -0.299739 -0.295929 -0.289598 -0.287161 -0.285897 -0.284212 -0.277949 -0.268058 -0.264828 -0.249704 -0.238452 -0.226939 -0.222527 -0.208613 -0.191006 -0.077628 -0.047724 -0.039021 -0.024621 0.011019 0.016069 0.056799 0.068841 0.077842 0.083194 0.088742 0.096433 0.096972 0.098825 0.107121 0.107379 0.108543 0.110852 0.113404 0.125883 0.126871 0.137778 0.142498 0.144551 0.146032 0.148900 0.151158 0.151726 0.153747 0.157986 0.159370 0.160223 0.167561 0.170624 0.174098 0.175170 0.181618 0.187798 0.190979 0.196081 0.197322 0.198833 0.203353 0.203973 0.207931 0.208575 0.210372 0.211577 0.219932 0.233130 0.235715 0.242714 0.246006 0.251641 0.255980 0.256484 0.258395 0.263283 0.269244 0.272577 0.278732 0.284495 0.293207 0.295231 0.296527 0.302197 0.305931 0.313386 0.314346 0.318541 0.324689 0.327594 0.333519 0.338079 0.344427 0.350010 0.356010 0.357760 0.360311 0.361638 0.365461 0.369361 0.373493 0.376726 0.386165 0.391089 0.392778 0.398830 0.403972 0.409502 0.411598 0.417220 0.423480 0.424656 0.426927 0.430723 0.433708 0.437308 0.454742 0.456817 0.463256 0.468418 0.469655 0.477787 0.486932 0.491491 0.499613 0.501964 0.510269 0.523330 0.530089 0.534033 0.542870 0.573887 0.574604 0.586630 0.606812 0.615292 0.621492 0.628150 0.632108 0.645539 0.653386 0.662690 0.689914 0.695828 0.715743 0.724753 0.731095 0.764900 0.769012 0.803843 0.815612 0.823608 0.837428 0.839383 0.861025 0.867909 0.875930 0.886060 0.893206 0.896594 0.914281 0.919208 0.920602 0.936952 0.938431 0.957750 0.959225 0.968685 0.975900 0.993026 1.001579 1.028607 1.038019 1.042907 1.049226 1.058253 1.063124 1.073379 1.078312 1.086230 1.089054 1.093604 1.097827 1.101114 1.110062 1.118889 1.122924 1.140369 1.147552 1.163883 1.174201 1.181769 1.195669 1.205164 1.218283 1.235022 1.248643 1.266387 1.273882 1.301625 1.303193 1.360068 1.374662 1.378522 1.388498 1.463706 1.477258 1.511234 1.683937 1.761670 1.788823 1.806872 22.262697 22.318554 22.478493 22.489289 22.494257 22.529511 22.561965 22.572109 22.575914 22.581167 22.612189 22.616589 22.618432 22.637250 22.654898 22.658920 22.677761 22.716868 22.722504 22.735968 22.773317 22.795850 41.522210 41.545318 41.561895 41.565914 29.116008 29.115867 29.116194 29.117208 15.956353 15.957020 15.957613 15.957622 15.956762 15.959707 15.953459 15.954355 15.953979 15.955041 15.960252 15.954280 15.954183 15.955160 15.954140 15.954486 15.954235 15.958220 15.956877 15.956067 15.956436 15.957315 2.476365 2.514698 2.543784 2.804449 1.548070 1.487977 1.447727 1.618430 1.593161 1.627530 1.647426 1.610518 1.518517 1.605421 1.337062 1.715069 1.586778 1.455550 1.447264 1.570295 1.571877 1.482019 1.373364 1.563741 1.246752 1.521506 1.374231 1.365601 1.441720 1.285367 1.332186 1.351773 1.299706 1.331934 0.990945 1.414671 1.553306 1.780150 1.231810 1.087364 1.288835 1.324333 1.203018 1.292526 1.293569 1.527388 1.282497 1.299211 1.146239 1.086591 1.255630 1.493277 1.428910 1.427303 1.137809 1.211528 1.938656 1.808373 1.865520 1.516128 1.575068 1.314165 1.457638 1.445911 2.198215 1.281940 1.133390 2.443141 1.747851 1.669794 1.924203 1.397875 1.363974 1.627028 2.022861 2.302403 2.130721 1.195405 1.273880 1.333953 1.470443 1.111531 1.606470 1.170374 1.225423 1.863664 1.335814 1.277531 1.128280 1.150530 1.266179 1.224196 1.584697 1.606438 1.266481 1.516588 1.656911 1.605938 1.431507 1.156155 0.976475 1.269685 1.318531 1.242494 1.452890 1.277686 1.113566 1.204584 1.074515 1.225013 1.459938 1.271712 1.078160 1.567897 1.335436 1.653125 1.377869 1.472024 1.326407 1.853548 1.402672 1.262387 1.207662 1.300473 1.448793 1.513178 1.184965 1.376116 1.433172 1.629177 1.633666 1.614224 1.607042 1.399405 1.641350 1.375226 1.755061 1.438951 1.520241 1.754073 1.379683 1.555375 1.865416 1.482869 1.419205 1.482778 1.529586 1.590472 1.715343 1.944212 1.862886 1.687117 1.676290 2.115534 2.035718 1.664145 1.801341 1.789509 2.252323 1.979198 2.018677 2.017258 2.371933 2.110079 1.991753 2.215206 1.634305 2.001650 1.728476 2.349707 2.130985 1.749152 2.082392 1.915077 2.211322 2.151135 2.259541 2.158343 1.812146 1.805091 2.099400 2.319864 1.691884 1.750637 2.204898 1.947234 2.472359 3.064507 2.712432 2.916576 2.513189 2.367780 2.060872 2.199988 2.093086 2.246671 2.478731 2.732499 2.125436 2.444965 2.226209 2.812429 2.333091 2.746423 2.707050 2.707926 2.897051 2.841767 2.839504 2.988315 2.826699 2.717396 2.774045 2.963144 2.777415 2.860481 2.884477 2.980165 2.966755 3.097904 2.899954 2.970769 2.937348 2.888972 2.831361 3.064210 2.992311 2.699899 2.902986 2.557954 2.758501 2.647042 2.627518 2.690368 2.695807 2.752229 2.614201 2.726464 2.731539 2.885761 2.711563 2.625337 2.665964 2.693588 2.981818 2.908192 2.647632 2.887888 2.728459 2.645378 2.797667 2.921332 2.841891 2.849368 2.811271 2.817645 2.995198 3.057094 3.011793 3.040462 5.041618 5.362053 5.320537 5.377744 57.409706 57.407672 57.409452 57.407230 57.405966 57.410886 57.405507 57.401499 57.402671 57.408721 57.384216 57.380699 57.400800 57.397074 57.392965 57.392128 57.391392 57.398253 57.389929 57.398899 57.382439 57.383286 105.848868 105.842115 105.841513 105.840096 1.148698810082D+03 PT10694.900S 2018-03-28T14:25:05.000+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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13230 0.85935 0.94380 0.89872 1.03834 1.21607 1.19319 0.23765 0.37946 0.38107 1.13230 0.85934 0.94530 0.89499 1.02085 1.27859 1.14892 0.20896 0.44354 0.33485 1.13232 0.85935 0.94443 0.88802 1.05246 1.24370 1.15043 0.24331 0.45866 0.31626 1.13242 0.85925 0.96940 0.83861 1.22287 1.05060 1.14423 0.34904 0.38128 0.28837 1.17435 0.81393 0.72514 0.50954 0.85679 0.86389 0.86325 0.03130 -0.00786 -0.02828 1.17431 0.81418 0.72469 0.62880 0.89986 0.86639 0.88924 0.17755 0.07388 0.13893 1.17436 0.81389 0.75089 0.41833 0.89789 0.82636 0.87610 -0.10837 0.04093 -0.16580 1.17422 0.81422 0.72385 0.71756 0.91297 0.91514 0.89568 0.24055 0.22216 0.17781 1.17425 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328.2329999999998 AuxInfo=1/0/N:10,26,8,9,6,25,22,23,11,12,19,20,13,14,17,16,21,7,18,15,24,5,4,3,2,1/E:(3,4)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:54OOOO1CCC3CCCC3C3C3C3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s7;s7;s11;s12;s1s13s14;s1;s2s16;s2;s18;s18;;s19s21;s20s21;s3s4s21;s3;s25;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s16;s16;s17;s17;s19;s20;s22;s23;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000285828 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C22H28O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 328.2329999999998 0 1 AuxInfo=1/0/N:10,26,8,9,6,25,22,23,11,12,19,20,13,14,17,16,21,7,18,15,24,5,4,3,2,1/E:(3,4)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:54OOOO1CCC3CCCC3C3C3C3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s7;s7;s11;s12;s1s13s14;s1;s2s16;s2;s18;s18;;s19s21;s20s21;s3s4s21;s3;s25;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s16;s16;s17;s17;s19;s20;s22;s23;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1676.inp" -scrdir="/scratch/" chk=000285828-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 000285828 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 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000180 0.000041 0.074714 0.023509 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.353201e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2049.8243666265 316 736 316 96 96 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 C22H28O4 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 0 328.2329999999998 AuxInfo=1/0/N:10,26,8,9,6,25,22,23,11,12,19,20,13,14,17,16,21,7,18,15,24,5,4,3,2,1/E:(3,4)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:54OOOO1CCC3CCCC3C3C3C3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s7;s7;s11;s12;s1s13s14;s1;s2s16;s2;s18;s18;;s19s21;s20s21;s3s4s21;s3;s25;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s16;s16;s17;s17;s19;s20;s22;s23;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9673850 0.0385608 0.0380646 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= 22578 NPrTT= 114156 LenC2= 14620 LenP2D= 44952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 5.80D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 276 276 277 278 278 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1154.02245856774 -1154.19423511959 -0.171776551846 -1154.30523664358 -0.111001523995 -1153.30366818067 1.001568462912 -1154.43046974189 -1.126801561218 -1154.50953445612 -0.079064714233 -1154.52534817024 -0.015813714122 -1154.52610001548 -0.000751845231 -1154.52628648699 -0.000186471510 -1154.52630641344 -0.000019926455 -1154.52633732298 -0.000030909534 -1154.52633990597 -0.000002582996 -1154.52633792994 0.000001976030 -1154.52634191246 -0.000003982517 -1154.52634213672 -0.000000224265 -1154.52634214086 -0.000000004140 -1154.52634214113 -0.000000000271 -1154.52634214115 -0.000000000018 -1154.52634214 18 1.148698822119e+03 -6.789741245127e+03 2.436691714240e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322546 IEndB= 322546 NGot= 402653184 MDV= 402447451 LenX= 402447451 LenY= 402347154 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= 402652324 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= 530000000 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= 2.11D-14 1.00D-09 XBig12= 6.86D+02 1.65D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.11D-14 1.00D-09 XBig12= 2.32D+02 2.76D+00. 162 vectors produced by pass 2 Test12= 2.11D-14 1.00D-09 XBig12= 7.16D-01 7.20D-02. 162 vectors produced by pass 3 Test12= 2.11D-14 1.00D-09 XBig12= 3.50D-04 1.08D-03. 93 vectors produced by pass 4 Test12= 2.11D-14 1.00D-09 XBig12= 3.98D-08 1.51D-05. 8 vectors produced by pass 5 Test12= 2.11D-14 1.00D-09 XBig12= 2.24D-12 1.25D-07. 2 vectors produced by pass 6 Test12= 2.11D-14 1.00D-09 XBig12= 1.07D-15 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 751 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 425.325 -1.292 229.545 -4.206 7.203 154.551 623.636 -20.164 494.409 -16.489 27.028 235.042 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7043.700S 2018-03-28T14:54:35.000+02:00 -18.80904 -18.79740 -18.79728 -18.75045 -10.02165 -9.98104 -9.96949 -9.96583 -9.96421 -9.95203 -9.92233 -9.91954 -9.91831 -9.91828 -9.91671 -9.91414 -9.90778 -9.90667 -9.90480 -9.90292 -9.90236 -9.89038 -9.89032 -9.88131 -9.88108 -9.87646 -0.99672 -0.98691 -0.97236 -0.91972 -0.79047 -0.78104 -0.74271 -0.72490 -0.70363 -0.68993 -0.68082 -0.67731 -0.66197 -0.64908 -0.61596 -0.60471 -0.59273 -0.56206 -0.55616 -0.55414 -0.54545 -0.53592 -0.50437 -0.50079 -0.49010 -0.47488 -0.46023 -0.45932 -0.43749 -0.42681 -0.41744 -0.41627 -0.40522 -0.40188 -0.39768 -0.39693 -0.39297 -0.39023 -0.38698 -0.38126 -0.37428 -0.37207 -0.36065 -0.35942 -0.35857 -0.35273 -0.34594 -0.33873 -0.33377 -0.33122 -0.32636 -0.32529 -0.31994 -0.31752 -0.31284 -0.29974 -0.29593 -0.28960 -0.28716 -0.28590 -0.28421 -0.27795 -0.26806 -0.26483 -0.24970 -0.23845 -0.22694 -0.22252 -0.20862 -0.19101 -0.07763 -0.04773 -0.03903 -0.02462 0.01102 0.01607 0.05680 0.06885 0.07784 0.08319 0.08874 0.09643 0.09697 0.09883 0.10712 0.10738 0.10854 0.11085 0.11341 0.12589 0.12687 0.13777 0.14249 0.14455 0.14603 0.14890 0.15116 0.15172 0.15375 0.15799 0.15937 0.16022 0.16756 0.17062 0.17409 0.17517 0.18161 0.18779 0.19098 0.19608 0.19732 0.19883 0.20335 0.20397 0.20793 0.20857 0.21037 0.21158 0.21993 0.23312 0.23572 0.24271 0.24600 0.25164 0.25598 0.25648 0.25839 0.26328 0.26923 0.27257 0.27873 0.28449 0.29321 0.29522 0.29653 0.30219 0.30592 0.31338 0.31435 0.31854 0.32467 0.32759 0.33352 0.33809 0.34442 0.35000 0.35600 0.35776 0.36031 0.36164 0.36545 0.36937 0.37350 0.37672 0.38617 0.39107 0.39278 0.39883 0.40397 0.40950 0.41160 0.41725 0.42349 0.42465 0.42692 0.43071 0.43371 0.43731 0.45476 0.45682 0.46325 0.46842 0.46966 0.47780 0.48694 0.49149 0.49962 0.50196 0.51029 0.52334 0.53010 0.53405 0.54288 0.57387 0.57461 0.58662 0.60681 0.61529 0.62149 0.62815 0.63211 0.64553 0.65336 0.66266 0.68989 0.69584 0.71573 0.72476 0.73108 0.76490 0.76900 0.80383 0.81560 0.82361 0.83742 0.83938 0.86102 0.86793 0.87593 0.88606 0.89321 0.89660 0.91428 0.91921 0.92060 0.93696 0.93843 0.95775 0.95922 0.96869 0.97590 0.99302 1.00157 1.02861 1.03803 1.04291 1.04921 1.05825 1.06312 1.07337 1.07831 1.08622 1.08905 1.09360 1.09783 1.10111 1.11006 1.11889 1.12292 1.14035 1.14756 1.16388 1.17420 1.18176 1.19566 1.20515 1.21828 1.23501 1.24863 1.26639 1.27389 1.30162 1.30318 1.36004 1.37466 1.37852 1.38850 1.46371 1.47725 1.51123 1.68395 1.76168 1.78882 1.80687 22.26270 22.31855 22.47849 22.48929 22.49425 22.52951 22.56196 22.57211 22.57591 22.58116 22.61219 22.61659 22.61843 22.63725 22.65490 22.65892 22.67776 22.71686 22.72250 22.73597 22.77331 22.79585 41.52221 41.54532 41.56189 41.56592 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 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 H H H -0.278701 -0.269124 -0.292342 -0.266487 0.173339 -0.365999 0.480748 -0.780718 -0.714001 -0.717384 -0.403119 -0.391112 -0.383659 -0.406774 0.349135 -0.311764 -0.323157 0.365964 -0.333121 -0.366767 0.226419 -0.357155 -0.313690 0.186701 -0.258067 -0.665547 0.194422 0.194307 0.216826 0.224405 0.214867 0.206744 0.214901 0.222580 0.211576 0.217666 0.234424 0.224495 0.248797 0.245924 0.245602 0.221885 0.222989 0.228898 0.227797 0.255346 0.252975 0.269401 0.272919 0.234539 0.219883 0.215664 0.225510 0.251043 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 O O O O C C C C C C C C C C C C C C C C C C C C C C -0.278701 -0.269124 -0.292342 -0.266487 0.173339 0.022730 0.480748 -0.124621 -0.069777 -0.053718 -0.178624 -0.142315 -0.137735 -0.161172 0.349135 0.133110 0.133537 0.365964 -0.077775 -0.113792 0.226419 -0.087754 -0.040771 0.186701 0.196355 0.026670 0.00000 6.88505874e-01 -7.48418125e-01 -1.68525559e-01 4.25324600e+02 -1.29249349e+00 2.29544743e+02 -4.20565897e+00 7.20280345e+00 1.54551383e+02 -4.7640 -0.0016 -0.0012 0.0020 1.7437 8.9122 11.0135 20.7510 27.5087 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 10.6770 20.5865 26.2886 31.7506 45.6615 50.4067 58.9114 76.8828 82.5588 94.0767 109.8639 118.9049 132.7279 148.7969 151.8096 163.4707 190.1228 213.5986 223.9601 229.7825 242.6499 259.1373 273.1399 294.2067 313.8362 317.0560 333.7632 347.1048 351.9454 372.2407 406.7837 413.5906 416.8949 433.3995 456.9037 473.4826 480.8815 495.7230 506.7284 535.9995 555.9801 619.1638 628.4740 635.8418 657.3683 675.9715 733.8821 735.0585 753.3752 768.8163 785.3309 810.1781 813.3397 819.2054 825.2617 828.7306 836.6361 844.6922 850.2634 860.3344 908.2916 932.4475 943.1404 964.6561 977.4588 986.8368 987.9004 989.3467 996.0042 999.2877 1002.6588 1009.7738 1010.8807 1050.0622 1060.5565 1065.9763 1096.2710 1106.3063 1107.3884 1114.4016 1116.8441 1125.2219 1154.5325 1169.7591 1173.7702 1175.7047 1186.5771 1210.2884 1225.6592 1235.0428 1236.6937 1254.3703 1271.5715 1281.2038 1300.6918 1301.8957 1310.5390 1326.5309 1327.4435 1358.7083 1363.1404 1373.4713 1378.4054 1391.5685 1392.0091 1394.0139 1402.4876 1413.2555 1426.9425 1455.5028 1460.3151 1464.0816 1466.1273 1472.7779 1478.9039 1480.2464 1484.4810 1484.5588 1487.6987 1489.2613 1497.5105 1498.9429 1502.7827 1574.8764 1582.6714 1614.7312 1620.0874 1622.2868 2967.3180 2969.9649 2973.0617 2978.2553 2983.3550 2984.2055 2992.1595 3017.4330 3028.1014 3031.1438 3061.4432 3063.8492 3068.7906 3072.0518 3074.9251 3078.4424 3083.0734 3086.6822 3092.1889 3117.6297 3125.5984 3147.4235 3151.1544 3157.3889 3160.2815 3169.1702 3171.0625 3183.5377 5.1761 4.4590 4.1777 4.9574 3.2437 3.3365 3.9960 4.2127 5.1942 4.4229 2.9844 4.3863 2.9035 4.6262 1.8876 3.6756 2.0630 1.9995 1.1235 1.7520 1.3521 2.6075 4.4438 4.9743 1.5274 1.8317 3.5877 2.7441 3.3898 3.6874 4.2141 2.9451 2.9893 3.6249 3.7732 3.1518 3.4045 4.4093 2.9688 3.5828 2.3578 6.2910 7.0520 6.8453 5.2961 4.2103 3.3461 3.3844 4.6074 1.6328 2.6601 2.0930 1.3388 1.7416 1.2796 3.0255 1.5755 3.6038 1.4860 1.2402 1.9287 1.5427 1.3563 1.3515 1.3560 1.3510 4.0928 1.4770 3.5038 6.2355 2.7947 2.4538 1.6119 1.5682 4.5972 2.2230 2.1515 1.4506 2.7277 2.0948 1.3220 1.5227 1.6528 2.7078 1.2482 1.1228 1.3404 2.5490 2.7088 2.2305 2.6655 3.8247 1.1417 1.1159 1.2910 1.5483 1.3670 1.4211 1.3037 1.3022 4.3421 1.2379 4.5232 1.2218 1.2344 1.2058 1.6446 3.3798 4.2650 1.1043 1.0605 1.0433 1.0651 1.0682 1.1371 1.0486 1.0605 1.0575 1.2955 1.0573 1.0578 1.9362 2.0359 7.7790 7.0449 7.8968 6.8806 6.9533 1.0496 1.0435 1.0560 1.0360 1.0368 1.0547 1.0362 1.1007 1.0592 1.1066 1.1106 1.0998 1.0998 1.0991 1.0994 1.0988 1.0998 1.0976 1.1033 1.1056 1.0875 1.0871 1.0881 1.0941 1.0887 1.0960 1.0959 1.0969 0.0003 0.0011 0.0017 0.0029 0.0040 0.0050 0.0082 0.0147 0.0209 0.0231 0.0212 0.0365 0.0301 0.0603 0.0256 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