Gaussian 09 GINC-KIMIK2132 CBGUSER 000028012 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 284.22349999999983 0 1 AuxInfo=1/0/N:23,12,13,22,21,20,19,9,8,17,7,6,14,16,15,5,10,3,18,11,4,2,1/E:(2,3)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:53OOC3CC3CCCCC3C3CCC3C3C3CC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s6;s7s8;s5;s1s10;s4;s4;s10;s14;s11;s15;s2s15s16;s17;s19;s20;s21;s22;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s16;s17;s17;s19;s19;s20;s20;s21;s21;s22;s22;s2;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29962.inp" -scrdir="/scratch/" chk=000028012.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000028012 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 16 16 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 1 1 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 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 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 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 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 (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 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 4 11 18 50 4 5 6 12 13 7 10 8 24 25 9 26 27 9 28 29 30 31 11 14 16 32 33 34 35 36 37 15 38 17 18 18 39 19 40 41 20 42 43 21 44 45 22 46 47 23 48 49 51 52 53 1.445 1.3647 1.3616 0.9726 1.529 1.3487 1.517 1.5375 1.5381 1.5104 1.4734 1.5281 1.0971 1.0955 1.5283 1.0976 1.0968 1.5191 1.0958 1.0974 1.0958 1.0975 1.3974 1.4043 1.399 1.0965 1.0964 1.0946 1.0967 1.0968 1.0948 1.3978 1.0877 1.4933 1.3907 1.3914 1.0875 1.5353 1.0974 1.0982 1.53 1.0974 1.0975 1.5295 1.0967 1.0969 1.5285 1.0969 1.0968 1.5202 1.0963 1.0963 1.0945 1.0947 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 18 4 4 5 1 1 1 3 3 12 3 3 7 3 3 3 8 8 24 5 5 5 9 9 26 6 6 6 9 9 28 7 7 7 8 8 30 5 5 11 1 1 10 4 4 4 32 32 33 4 4 4 35 35 36 10 10 15 14 14 17 11 11 18 15 15 15 19 19 40 2 2 15 17 17 17 20 20 42 19 19 19 21 21 44 20 20 20 22 22 46 21 21 21 23 23 48 22 22 22 51 51 52 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 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 11 50 5 6 6 3 12 13 12 13 13 7 10 10 8 24 25 24 25 25 9 26 27 26 27 27 9 28 29 28 29 29 8 30 31 30 31 31 11 14 14 10 16 16 32 33 34 33 34 34 35 36 37 36 37 37 15 38 38 17 18 18 18 39 39 19 40 41 40 41 41 15 16 16 20 42 43 42 43 43 21 44 45 44 45 45 22 46 47 46 47 47 23 48 49 48 49 49 51 52 53 52 53 53 117.6542 109.0811 121.4562 117.3264 121.2015 114.3347 106.8774 103.8545 110.6499 111.5766 109.1933 122.948 117.8326 119.2126 114.2014 108.4458 110.3394 108.672 107.8089 107.1355 113.8911 108.6836 110.4157 108.6918 107.5153 107.4404 110.5078 109.6978 109.7579 110.1874 109.6738 106.9483 110.5558 109.7223 109.7282 110.2508 109.6055 106.907 119.1406 122.851 118.0019 122.9542 115.9068 121.1079 110.7443 111.1127 112.289 106.2443 108.1299 108.0744 110.7824 110.7867 112.5673 106.2613 108.4524 107.7349 121.0189 120.531 118.4501 119.22 120.1068 120.6728 120.1065 119.5896 120.3028 112.1666 110.4217 109.4813 110.0169 109.4964 105.0079 120.9395 119.4172 119.6432 111.7468 109.6276 109.8002 109.5304 109.3475 106.6548 111.3224 109.6193 109.4298 109.6647 109.5452 107.1663 111.3389 109.6315 109.5154 109.648 109.4904 107.1211 111.4851 109.8425 109.8869 109.237 109.0639 107.2238 110.2634 111.0096 110.9931 108.0779 108.082 108.3085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 4 4 50 50 5 5 5 6 6 6 4 4 6 6 4 4 4 5 5 5 1 1 1 3 3 3 13 13 13 1 1 1 3 3 3 12 12 12 3 3 3 10 10 10 3 3 7 7 3 3 3 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 5 5 14 14 5 5 11 11 1 1 10 10 10 10 38 38 14 14 14 18 18 18 14 14 17 17 11 11 39 39 15 15 15 40 40 40 41 41 41 17 17 17 42 42 42 43 43 43 19 19 19 44 44 44 45 45 45 20 20 20 46 46 46 47 47 47 21 21 21 48 48 48 49 49 49 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 4 4 4 11 11 18 18 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 10 10 10 10 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 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 3 12 13 10 16 15 16 1 12 13 1 12 13 7 10 7 10 8 24 25 8 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 11 14 11 14 9 28 29 9 28 29 9 28 29 8 30 31 8 30 31 8 30 31 7 30 31 7 30 31 7 30 31 1 16 1 16 15 38 15 38 18 39 18 39 17 18 17 18 19 40 41 19 40 41 2 16 2 16 2 15 2 15 20 42 43 20 42 43 20 42 43 21 44 45 21 44 45 21 44 45 22 46 47 22 46 47 22 46 47 23 48 49 23 48 49 23 48 49 51 52 53 51 52 53 51 52 53 29.6989 -93.0987 151.5178 -21.5475 160.4619 -179.9535 0.0361 -18.549 102.1781 -136.0299 162.8834 -76.3894 45.4025 179.0788 -1.872 -2.409 176.6402 164.4707 -74.2024 42.8551 -14.1007 107.2261 -135.7163 -51.3043 66.5285 -172.2929 -176.3703 -58.5374 62.6412 60.4468 178.2797 -60.5418 -66.7974 50.8754 171.579 56.8395 174.5123 -64.7841 179.4694 -62.8578 57.8458 -12.8213 108.4974 -133.892 168.142 -70.5392 47.0713 11.956 -168.9879 -168.9582 10.0979 44.9263 166.6114 -76.1569 -76.2755 45.4097 162.6414 167.9257 -70.3891 46.8426 43.6115 165.4235 -77.3981 -77.7028 44.1093 161.2877 166.2855 -71.9024 45.276 -59.6889 178.8108 61.3935 178.9153 57.415 -60.0023 61.4442 -60.0561 -177.4734 -0.1843 177.7046 -179.2862 -1.3973 -178.4609 1.5439 0.6053 -179.3899 179.3593 -1.0098 1.3286 -179.0405 -179.9608 0.2629 0.0345 -179.7418 -89.9984 146.9021 31.7634 89.7766 -33.3229 -148.4615 179.6321 -0.3575 -0.141 179.8695 179.5856 -0.4246 -0.0426 179.9471 178.3801 -59.9931 56.8662 -58.2927 63.3341 -179.8067 56.6268 178.2536 -64.8871 178.6298 -59.8603 57.3976 56.9469 178.4568 -64.2852 -59.5951 61.9148 179.1727 -178.6359 59.856 -57.4042 59.8807 -61.6274 -178.8877 -57.4712 -178.9792 63.7605 178.6114 -60.1591 57.5702 -59.8901 61.3394 179.0686 57.3652 178.5947 -63.6761 179.918 -60.338 60.1795 58.3365 178.0805 -61.402 -58.5617 61.1824 -178.3002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 318 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 53 53 53 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= 19701 NPrTT= 98476 LenC2= 15948 LenP2D= 48866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 2.41D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00012609 0.00000001 0.00000001 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 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 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 2.86297 2.64674 2.67322 1.86926 2.89937 2.59478 2.87651 2.92880 2.90885 2.88414 2.79037 2.91788 2.09998 2.09608 2.91641 2.09969 2.09317 2.91503 2.09046 2.09487 2.09062 2.09460 2.68932 2.68470 2.66063 2.08680 2.08609 2.08903 2.08446 2.08431 2.08543 2.66847 2.07129 2.86897 2.68726 2.66677 2.07134 2.93782 2.09188 2.09339 2.91789 2.09148 2.09530 2.91870 2.09901 2.09877 2.92091 2.09862 2.09751 2.91660 2.09618 2.09639 2.08920 2.09062 2.09143 2.03674 1.92247 2.10352 2.03165 2.14546 1.94308 1.86958 1.78806 1.92557 1.98131 1.94924 2.12771 2.09053 2.06488 1.96613 1.91530 1.91454 1.91040 1.91396 1.83923 1.97598 1.90094 1.90743 1.91350 1.91469 1.84679 1.91887 1.92080 1.91074 1.93606 1.90548 1.87115 1.92702 1.91917 1.91140 1.93542 1.90123 1.86852 2.07177 2.16612 2.04410 2.11682 2.04358 2.12105 1.92386 1.92206 1.93199 1.90089 1.89581 1.88845 1.93026 1.90343 1.94284 1.89202 1.90299 1.89119 2.15281 2.07806 2.05231 2.12904 2.04248 2.11142 2.08015 2.07343 2.12958 1.97531 1.91405 1.90990 1.88379 1.90418 1.87379 2.03879 2.11867 2.12565 1.96447 1.89345 1.90875 1.91305 1.91655 1.86477 1.97656 1.91244 1.90375 1.90952 1.90495 1.85250 1.97793 1.91196 1.90486 1.90641 1.90662 1.85181 1.97309 1.90560 1.90370 1.91359 1.91130 1.85265 1.94738 1.93506 1.93868 1.88186 1.88154 1.87649 0.69062 -1.41593 2.81406 -0.47223 2.73165 3.11441 -0.01496 -0.48906 1.58426 -2.49588 2.72704 -1.48281 0.72023 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0.00001 0.00003 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00004 -0.00001 -0.00006 0.00004 -0.00001 -0.00006 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00005 0.00000 -0.00001 0.00000 -0.00005 -0.00006 -0.00002 -0.00008 -0.00008 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00005 0.00002 0.00002 -0.00001 -0.00003 -0.00004 -0.00001 -0.00004 -0.00004 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 2.86271 2.64688 2.67348 1.86932 2.89944 2.59477 2.87649 2.92901 2.90894 2.88422 2.79026 2.91793 2.10000 2.09613 2.91636 2.09971 2.09319 2.91504 2.09046 2.09488 2.09062 2.09461 2.68936 2.68468 2.66058 2.08680 2.08607 2.08902 2.08444 2.08431 2.08543 2.66846 2.07133 2.86890 2.68735 2.66668 2.07132 2.93783 2.09191 2.09336 2.91786 2.09148 2.09535 2.91868 2.09906 2.09879 2.92089 2.09864 2.09756 2.91657 2.09624 2.09640 2.08920 2.09066 2.09143 2.03682 1.92242 2.10348 2.03166 2.14549 1.94307 1.86954 1.78805 1.92560 1.98133 1.94926 2.12767 2.09061 2.06484 1.96613 1.91530 1.91456 1.91038 1.91397 1.83922 1.97599 1.90093 1.90741 1.91351 1.91469 1.84679 1.91885 1.92081 1.91075 1.93606 1.90548 1.87115 1.92703 1.91916 1.91139 1.93541 1.90123 1.86852 2.07174 2.16625 2.04400 2.11675 2.04351 2.12119 1.92377 1.92198 1.93200 1.90098 1.89586 1.88849 1.93024 1.90337 1.94281 1.89206 1.90303 1.89123 2.15286 2.07803 2.05229 2.12918 2.04240 2.11135 2.08002 2.07348 2.12966 1.97530 1.91404 1.90993 1.88384 1.90409 1.87382 2.03864 2.11872 2.12576 1.96441 1.89351 1.90870 1.91306 1.91660 1.86476 1.97656 1.91245 1.90373 1.90946 1.90500 1.85249 1.97792 1.91190 1.90492 1.90644 1.90660 1.85181 1.97306 1.90560 1.90371 1.91359 1.91133 1.85264 1.94739 1.93511 1.93859 1.88185 1.88158 1.87650 0.69062 -1.41593 2.81407 -0.47222 2.73164 3.11439 -0.01496 -0.48905 1.58423 -2.49586 2.72705 -1.48285 0.72024 -3.10413 0.05011 -0.04205 3.11219 2.80461 -1.34541 0.66736 -0.26052 1.87265 -2.39776 -1.04751 1.05030 3.13781 3.11808 -1.06730 1.02021 0.89710 2.99491 -1.20076 -1.14366 0.93542 3.02115 0.95342 3.03250 -1.16496 -3.13924 -1.06017 1.02557 -0.22710 1.90644 -2.36688 2.90202 -1.24762 0.76224 0.22266 -2.97319 -2.90673 0.18060 0.81225 2.94986 -1.28094 -1.32369 0.81392 2.86630 2.94983 -1.19574 0.85664 0.78379 2.92494 -1.30965 -1.34273 0.79843 2.84702 2.91952 -1.22252 0.82608 -1.08753 3.06404 1.01202 3.06709 0.93546 -1.11656 1.00886 -1.12276 3.10841 -0.00262 3.07392 -3.09374 -0.01720 -3.08091 0.06292 0.00721 -3.13214 3.09433 -0.05419 0.01517 -3.13334 3.12228 0.00451 -0.02153 -3.13930 -1.80840 2.37027 0.31911 1.30844 -0.79607 -2.84723 -3.13622 -0.00692 0.02893 -3.12495 3.12611 -0.00263 -0.00833 -3.13707 -3.13274 -1.01267 1.01522 -1.01115 1.10891 3.13680 1.01967 3.13974 -1.11556 3.11020 -1.03586 0.98514 1.00130 3.13842 -1.12376 -1.04222 1.09491 3.11591 -3.13418 1.01524 -1.00530 1.01022 -1.12355 3.13909 -1.00983 3.13958 1.11904 -3.14031 -1.00529 1.01209 -1.00351 1.13152 -3.13429 1.01493 -3.13323 -1.11585 -3.13236 -1.03444 1.05088 1.02027 3.11818 -1.07968 -1.00585 1.09206 -3.10580 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001399 0.000172 0.000502 0.000126 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.706505e-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 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 4 11 18 50 4 5 6 12 13 7 10 8 24 25 9 26 27 9 28 29 30 31 11 14 16 32 33 34 35 36 37 15 38 17 18 18 39 19 40 41 20 42 43 21 44 45 22 46 47 23 48 49 51 52 53 1.515 1.4006 1.4146 0.9892 1.5343 1.3731 1.5222 1.5499 1.5393 1.5262 1.4766 1.5441 1.1113 1.1092 1.5433 1.1111 1.1077 1.5426 1.1062 1.1086 1.1063 1.1084 1.4231 1.4207 1.4079 1.1043 1.1039 1.1055 1.103 1.103 1.1036 1.4121 1.0961 1.5182 1.422 1.4112 1.0961 1.5546 1.107 1.1078 1.5441 1.1068 1.1088 1.5445 1.1107 1.1106 1.5457 1.1105 1.11 1.5434 1.1093 1.1094 1.1056 1.1063 1.1067 -DE/DX = -0.0014|-DE/DX = -0.0001|-DE/DX = -0.0011|-DE/DX = 0.0001|-DE/DX = 0.0008|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 4 18 4 4 5 1 1 1 3 3 12 3 3 7 3 3 3 8 8 24 5 5 5 9 9 26 6 6 6 9 9 28 7 7 7 8 8 30 5 5 11 1 1 10 4 4 4 32 32 33 4 4 4 35 35 36 10 10 15 14 14 17 11 11 18 15 15 15 19 19 40 2 2 15 17 17 17 20 20 42 19 19 19 21 21 44 20 20 20 22 22 46 21 21 21 23 23 48 22 22 22 51 51 52 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 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 11 50 5 6 6 3 12 13 12 13 13 7 10 10 8 24 25 24 25 25 9 26 27 26 27 27 9 28 29 28 29 29 8 30 31 30 31 31 11 14 14 10 16 16 32 33 34 33 34 34 35 36 37 36 37 37 15 38 38 17 18 18 18 39 39 19 40 41 40 41 41 15 16 16 20 42 43 42 43 43 21 44 45 44 45 45 22 46 47 46 47 47 23 48 49 48 49 49 51 52 53 52 53 53 116.6965 110.1496 120.5229 116.4051 122.9257 111.3302 107.1188 102.4483 110.3273 113.5207 111.6834 121.9087 119.7785 118.309 112.6509 109.7384 109.6953 109.4581 109.6616 105.38 113.2154 108.9157 109.2875 109.6354 109.7035 105.8135 109.943 110.0538 109.4776 110.9278 109.1757 107.209 110.41 109.9601 109.515 110.8915 108.9324 107.0582 118.7036 124.1096 117.1181 121.2851 117.0887 121.5269 110.2289 110.1261 110.6949 108.913 108.6222 108.2005 110.5959 109.0586 111.3167 108.4048 109.0335 108.3574 123.3471 119.0639 117.5889 121.985 117.0254 120.9753 119.184 118.7986 122.0162 113.1767 109.6667 109.4292 107.9332 109.1016 107.3604 116.8142 121.3909 121.7911 112.5557 108.4865 109.3636 109.6098 109.8102 106.8435 113.2483 109.5745 109.0766 109.4072 109.1457 106.1404 113.3269 109.5472 109.1403 109.2292 109.2414 106.1011 113.0498 109.1826 109.0742 109.6406 109.5093 106.1492 111.5769 110.8705 111.078 107.8227 107.8044 107.5148 -DE/DX = 0.0003|-DE/DX = 0.0007|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = -0.0007|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 11 11 11 4 4 50 50 5 5 5 6 6 6 4 4 6 6 4 4 4 5 5 5 1 1 1 3 3 3 13 13 13 1 1 1 3 3 3 12 12 12 3 3 3 10 10 10 3 3 7 7 3 3 3 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 5 5 14 14 5 5 11 11 1 1 10 10 10 10 38 38 14 14 14 18 18 18 14 14 17 17 11 11 39 39 15 15 15 40 40 40 41 41 41 17 17 17 42 42 42 43 43 43 19 19 19 44 44 44 45 45 45 20 20 20 46 46 46 47 47 47 21 21 21 48 48 48 49 49 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 4 4 4 11 11 18 18 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 10 10 10 10 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 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 3 12 13 10 16 15 16 1 12 13 1 12 13 7 10 7 10 8 24 25 8 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 11 14 11 14 9 28 29 9 28 29 9 28 29 8 30 31 8 30 31 8 30 31 7 30 31 7 30 31 7 30 31 1 16 1 16 15 38 15 38 18 39 18 39 17 18 17 18 19 40 41 19 40 41 2 16 2 16 2 15 2 15 20 42 43 20 42 43 20 42 43 21 44 45 21 44 45 21 44 45 22 46 47 22 46 47 22 46 47 23 48 49 23 48 49 23 48 49 51 52 53 51 52 53 51 52 39.5696 -81.1266 161.234 -27.0569 156.5123 178.4424 -0.857 -28.0213 90.7717 -143.0035 156.2481 -84.959 41.2659 -177.8526 2.8724 -2.4089 178.316 160.6916 -77.085 38.2381 -14.9266 107.2968 -137.3801 -60.0171 60.178 179.7843 178.6519 -61.153 58.4534 51.4023 171.5974 -68.7962 -65.5261 53.596 173.1003 54.6282 173.7504 -66.7453 -179.8673 -60.7451 58.7592 -13.0123 109.2296 -135.6124 166.273 -71.4851 43.6728 12.7572 -170.3515 -166.5437 10.3475 46.5388 169.0152 -73.3925 -75.8425 46.634 164.2262 169.0113 -68.5123 49.08 44.9069 167.5864 -75.0376 -76.9329 45.7467 163.1227 167.2757 -70.0447 47.3313 -62.3103 175.5566 57.9843 175.7315 53.5984 -63.9739 57.8041 -64.329 178.0987 -0.1478 176.1241 -177.2561 -0.9843 -176.5253 3.6048 0.4112 -179.4587 177.2908 -3.1059 0.8693 -179.5274 178.8944 0.2592 -1.234 -179.8691 -103.6157 135.8073 18.287 74.9663 -45.6107 -163.131 -179.6927 -0.3964 1.6575 -179.0461 179.1129 -0.1514 -0.4771 -179.7414 -179.4907 -58.0208 58.1687 -57.934 63.5358 179.7253 58.4233 179.8931 -63.9174 178.1981 -59.3504 56.4449 57.37 179.8215 -64.3833 -59.7134 62.7381 178.5333 -179.5735 58.1703 -57.5985 57.8821 -64.3741 179.8571 -57.859 179.8849 64.116 -179.9294 -57.6001 57.9877 -57.4965 64.8328 -179.5795 58.152 -179.5186 -63.9309 -179.4696 -59.2692 60.2118 58.4574 178.6578 -61.8613 -57.6307 62.5697 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 0 284.22349999999983 AuxInfo=1/0/N:23,12,13,22,21,20,19,9,8,17,7,6,14,16,15,5,10,3,18,11,4,2,1/E:(2,3)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:53OOC3CC3CCCCC3C3CCC3C3C3CC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s6;s7s8;s5;s1s10;s4;s4;s10;s14;s11;s15;s2s15s16;s17;s19;s20;s21;s22;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s16;s17;s17;s19;s19;s20;s20;s21;s21;s22;s22;s2;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4586898 0.1033839 0.0888871 -9.89859 -9.89602 -9.89270 -9.89225 -9.88987 -9.88877 -9.88748 -9.88711 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5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 -1.9249 -0.6992 -0.1161 2.0513 -134.2593 -128.1851 -142.7773 2.8780 0.0613 2.6792 0.8146 6.8888 -7.7034 2.8780 0.0613 2.6792 -128.5527 70.1415 -3.0550 -15.4602 0.1884 -8.2094 -17.7536 3.5109 6.2375 9.8855 -13423.4810 -2380.3571 -620.8426 145.4659 -135.6573 115.0798 45.7737 -42.3344 4.6959 -2687.6874 -2374.1743 -553.4445 24.7645 2.4894 35.5955 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.22349999999983 AuxInfo=1/0/N:23,12,13,22,21,20,19,9,8,17,7,6,14,16,15,5,10,3,18,11,4,2,1/E:(2,3)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:53OOC3CC3CCCCC3C3CCC3C3C3CC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s6;s7s8;s5;s1s10;s4;s4;s10;s14;s11;s15;s2s15s16;s17;s19;s20;s21;s22;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s16;s17;s17;s19;s19;s20;s20;s21;s21;s22;s22;s2;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4887620 0.0962792 0.0846314 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 277 278 278 278 278 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 19701 NPrTT= 98476 LenC2= 15750 LenP2D= 48209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 2.73D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 275 275 275 275 276 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -966.815958721373 -966.993922691630 -0.177963970257 -967.349040180155 -0.355117488525 -967.351847507746 -0.002807327591 -967.369039302919 -0.017191795173 -967.370110952844 -0.001071649925 -967.370174911644 -0.000063958801 -967.370191924542 -0.000017012898 -967.370361241842 -0.000169317300 -967.370361550576 -0.000000308733 -967.370361936730 -0.000000386155 -967.370362217492 -0.000000280762 -967.370362247951 -0.000000030459 -967.370362249491 -0.000000001540 -967.370362249729 -0.000000000238 -967.370362249757 -0.000000000027 -967.370362249797 -0.000000000040 -967.370362250 17 9.636961281187e+02 -6.094879549238e+03 2.241884833208e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902826066. IVT= 275016 IEndB= 275016 NGot= 4160749568 MDV= 3270244443 LenX= 3270244443 LenY= 3270159902 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.57333476e-01 -2.75098864e-01 -4.56673662e-02 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 8 8 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 1 1 -0.000928641 0.010911265 0.015542135 0.032575923 0.010563786 -0.007037736 -0.016328612 -0.002961776 0.003293032 -0.031024761 -0.009002321 -0.002004066 0.015681947 0.004649586 -0.001510022 -0.000052776 0.003963126 0.001575441 -0.000498658 -0.001527797 0.000788523 -0.001576174 -0.000646607 -0.000902116 0.001283704 -0.001810519 0.000111220 -0.003140692 -0.022948665 -0.003418972 0.017330356 0.015338475 -0.002292087 0.000930584 0.003285428 -0.009115837 -0.000514735 -0.000388727 0.006635618 -0.003271659 0.005502888 0.003435244 0.015039648 -0.013380826 -0.013425880 -0.010527445 0.002436254 0.003836760 0.004709680 0.000247435 -0.004348187 -0.022638876 -0.009571779 0.006495877 0.003337535 0.001170392 -0.006461184 -0.003948476 0.000811112 0.009179422 0.002572193 0.000798059 -0.010569122 -0.000695771 -0.000629102 0.005707563 0.006739127 -0.002090061 -0.000325805 -0.005323037 -0.000464814 0.007364314 -0.007466780 0.005399225 -0.001159412 0.004669276 -0.001158269 -0.007244398 0.008173014 0.001836499 0.001020330 -0.006014862 -0.004005266 0.000982161 0.000859485 0.000490666 -0.007075005 0.002439424 -0.006523686 -0.001803127 -0.000784270 -0.000268107 0.006954729 -0.002064961 0.004956828 0.004086259 0.004237040 -0.002746576 -0.004418061 -0.004775742 -0.003705160 -0.000766926 0.002580010 -0.003783254 0.003682295 0.000407932 0.005684259 -0.002724133 -0.003895160 -0.002867369 -0.002421065 0.000687473 -0.004073572 -0.001580293 -0.004818915 0.005393027 0.002504976 0.004160772 0.005897319 0.000585609 0.000106069 -0.006742386 -0.002919312 -0.000270778 0.005273606 0.004199849 -0.004047929 -0.005295990 0.003009134 -0.000166273 -0.005587556 -0.006140560 0.003138224 0.005760200 -0.004171212 -0.002796703 -0.006000088 0.004354197 0.000246329 0.005339377 0.005816515 -0.001189806 -0.004735701 -0.006489946 0.001424054 0.006050220 -0.005058903 -0.001705331 0.014448442 0.004194505 0.008137756 -0.002272953 0.000062607 0.000890350 0.004674857 0.005544150 -0.001890084 -0.005693406 0.004420903 0.032575923 0.007133164 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -967.387726852797 -967.387727671664 -0.000000818868 -967.388029730221 -0.000302058556 -967.388030179212 -0.000000448991 -967.388030107873 0.000000071338 -967.388030592950 -0.000000485077 -967.388030600123 -0.000000007173 -967.388030600351 -0.000000000228 -967.388030600416 -0.000000000065 -967.388030600435 -0.000000000019 -967.388030600 10 9.622767445701e+02 -6.041085686838e+03 2.215919368042e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902826066. IVT= 275016 IEndB= 275016 NGot= 4160749568 MDV= 3270244443 LenX= 3270244443 LenY= 3270159902 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 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 -18.787507 -18.775429 -9.966928 -9.958711 -9.952706 -9.904547 -9.900855 -9.900255 -9.898907 -9.898446 -9.897043 -9.895733 -9.894557 -9.892799 -9.891612 -9.884512 -9.884333 -9.883320 -9.880834 -9.877275 -9.876762 -9.875031 -9.873347 -0.963017 -0.952483 -0.774836 -0.764937 -0.725341 -0.714981 -0.700950 -0.689662 -0.667503 -0.658276 -0.641995 -0.623756 -0.615897 -0.578653 -0.568375 -0.559104 -0.543782 -0.528730 -0.508534 -0.502149 -0.499132 -0.485870 -0.455009 -0.442237 -0.428388 -0.412421 -0.408814 -0.404997 -0.395671 -0.389632 -0.381932 -0.378712 -0.373288 -0.368996 -0.367378 -0.358688 -0.352156 -0.349400 -0.346724 -0.336837 -0.334836 -0.329378 -0.326024 -0.323291 -0.319750 -0.315260 -0.311208 -0.304081 -0.302345 -0.293802 -0.293315 -0.286158 -0.284289 -0.273335 -0.272139 -0.269563 -0.263762 -0.262238 -0.255336 -0.242367 -0.219546 -0.194667 -0.161347 -0.044989 -0.020838 0.026134 0.035798 0.059457 0.080968 0.090145 0.094197 0.096033 0.100454 0.105051 0.108167 0.113530 0.118041 0.121000 0.124777 0.130743 0.134594 0.142217 0.144831 0.150259 0.152222 0.154217 0.161652 0.164056 0.165750 0.167526 0.170330 0.174272 0.175160 0.180580 0.183133 0.185692 0.186133 0.189181 0.193938 0.197396 0.199076 0.200661 0.203353 0.208196 0.209344 0.216022 0.217841 0.227252 0.232564 0.234738 0.241112 0.241789 0.245063 0.249555 0.255468 0.258390 0.264082 0.278446 0.279927 0.284267 0.284831 0.286864 0.293446 0.302105 0.306757 0.312649 0.316250 0.317007 0.320607 0.328404 0.334731 0.338181 0.344601 0.354299 0.356712 0.363173 0.365193 0.373122 0.381095 0.385757 0.391998 0.393411 0.394320 0.403655 0.409691 0.411667 0.413336 0.415491 0.426506 0.429879 0.432481 0.443062 0.455455 0.457547 0.460908 0.467215 0.474655 0.480968 0.496150 0.499339 0.505428 0.513970 0.518306 0.527094 0.536986 0.548951 0.559099 0.565296 0.572775 0.579226 0.592369 0.596842 0.611584 0.620471 0.628344 0.643421 0.654174 0.667313 0.676266 0.683654 0.717053 0.734228 0.741139 0.773471 0.798564 0.829105 0.840203 0.856360 0.868011 0.886885 0.894961 0.909659 0.919395 0.925076 0.938334 0.944645 0.958572 0.964050 0.973349 0.981081 0.995522 1.003415 1.008229 1.014585 1.023201 1.040552 1.056956 1.067824 1.077470 1.088198 1.092118 1.092671 1.098691 1.110987 1.117301 1.131509 1.134772 1.144988 1.149085 1.155089 1.163841 1.168289 1.177592 1.181062 1.188749 1.193120 1.210717 1.216527 1.225660 1.246071 1.274036 1.288870 1.313189 1.316019 1.345810 1.356245 1.369114 1.423504 1.437065 1.450552 1.475500 1.530344 1.736160 1.844103 22.339693 22.496103 22.521906 22.555889 22.588809 22.595611 22.610865 22.624554 22.640782 22.644393 22.648754 22.666287 22.675833 22.686059 22.688196 22.698601 22.701937 22.740301 22.744215 22.814070 22.847879 41.526982 41.604353 29.116979 29.115873 15.960500 15.955775 15.954144 15.953642 15.953704 15.952117 15.956826 15.953980 15.952752 15.953466 15.956766 15.958057 15.957932 15.955255 15.955591 15.956854 15.958927 15.958399 15.958043 15.957884 15.957729 2.573917 2.470668 1.560390 1.451128 1.450759 1.381967 1.499652 1.480241 1.474992 1.516510 1.624975 1.363954 1.544670 1.447903 1.528924 1.542348 1.484828 1.554423 1.431244 1.164836 1.491726 1.479445 1.398155 1.365981 1.367003 0.929790 1.053180 1.200137 1.190957 1.150712 0.993089 1.002881 1.154121 1.070359 1.223358 1.231893 1.176746 1.203432 1.139143 1.318155 1.260488 1.129427 1.567878 1.327873 1.382395 1.382760 1.311384 1.475350 1.717534 1.185433 1.625755 1.318017 1.138388 1.408406 1.230446 1.116593 1.344947 1.148680 1.567974 1.796739 1.494987 1.575565 1.631564 1.579355 1.577147 1.662469 1.453170 2.122671 1.283459 1.180849 1.161669 1.034090 1.232030 1.143831 1.059367 1.299773 1.223241 1.067229 1.285507 1.383607 1.161305 1.150645 1.152428 1.106112 1.075760 1.162121 1.192736 1.032795 1.141773 1.249790 1.252605 1.093506 1.145885 1.134298 1.324359 1.122800 1.213774 1.298069 1.624383 1.403807 1.378077 1.688429 1.209157 1.379071 1.320221 1.375147 1.401528 1.285780 1.420923 1.481309 1.377775 1.394452 1.482152 1.526570 1.500216 1.653162 1.637948 1.437472 1.368554 1.266936 1.393841 1.371875 1.355932 1.627480 1.359327 1.198142 1.177898 1.456594 1.467876 1.336212 1.744644 1.608832 1.470860 2.073227 1.756109 1.603513 1.913861 1.923604 1.997497 1.945447 1.752477 2.278507 1.803605 1.807924 2.044025 1.874054 2.491988 1.819873 2.081751 1.906432 2.177927 2.033037 1.921861 1.933760 2.227394 1.888533 1.821578 2.052303 2.262015 2.526332 1.994491 2.385124 2.050881 2.371714 2.319742 1.688676 2.045545 2.037374 1.747993 2.163278 1.997960 2.204440 2.181646 2.263023 2.496836 2.211571 2.594378 2.630388 2.395533 2.033180 2.085818 2.243173 2.186260 2.358376 2.418663 2.169101 2.366905 3.062890 3.033766 2.909059 2.918784 2.806325 3.010139 2.850297 2.881693 2.864313 2.589713 2.951626 3.027796 3.053230 3.045906 2.972745 2.544934 2.923711 2.930569 2.913610 2.703673 2.782003 2.726672 2.625693 2.797916 2.580644 2.686569 2.720625 2.693872 2.692344 2.621316 2.745499 2.769093 2.771209 2.731786 2.782305 2.637966 2.639491 2.611422 2.785438 2.587241 2.910480 2.878552 2.977412 2.980735 2.952777 2.818879 2.950412 3.273567 2.859042 2.858118 2.937802 2.846293 2.808213 2.893834 2.850124 5.067799 5.457616 57.409123 57.416516 57.415663 57.415055 57.410186 57.412307 57.408235 57.405367 57.402035 57.399402 57.401157 57.391716 57.385537 57.382514 57.383490 57.381405 57.379510 57.398393 57.398806 57.396582 57.396244 105.845327 105.840373 9.622767445701D+02 PT10395.200S 2017-04-29T23:32:53.000+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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|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 1.13224 0.85939 0.93747 0.91391 0.99072 1.21620 1.26278 0.13921 0.38981 0.42286 1.13222 0.85951 0.94520 0.87883 1.18905 1.01116 1.28941 0.40394 0.20704 0.49190 1.17432 0.81372 0.73996 0.46909 0.92551 0.87439 0.79682 -0.09777 -0.09610 0.19211 1.17444 0.81378 0.74298 0.51614 0.77198 0.85071 0.89975 -0.03490 0.05290 0.05044 1.17431 0.81369 0.74534 0.42639 0.92745 0.89706 0.78806 -0.05242 -0.08058 0.22758 1.17421 0.81414 0.72226 0.64175 0.89940 0.87853 0.92055 0.19314 0.09589 0.19352 1.17420 0.81415 0.72266 0.62825 0.91022 0.86869 0.92333 0.17253 0.09904 0.19123 1.17424 0.81422 0.72274 0.62016 0.89160 0.87879 0.91077 0.11551 0.12069 0.19129 1.17424 0.81421 0.72189 0.62191 0.86645 0.89902 0.91593 0.04594 0.17386 0.20339 1.17419 0.81375 0.74176 0.44512 0.92123 0.89987 0.84502 -0.06937 -0.16055 0.15557 1.17432 0.81371 0.76970 0.29885 0.80342 0.95631 0.82088 0.01655 0.01604 0.16070 1.17422 0.81420 0.72741 0.68180 0.91914 0.91701 0.88971 0.21932 0.22290 0.17035 1.17422 0.81421 0.72722 0.69641 0.90449 0.93470 0.88755 0.19319 0.24194 0.17823 1.17431 0.81384 0.74545 0.58624 0.91206 0.93058 0.79776 0.18363 0.20158 0.25831 1.17424 0.81384 0.74650 0.38066 0.91629 0.90055 0.82463 -0.09125 -0.23084 0.15578 1.17419 0.81402 0.73495 0.56198 0.91011 0.91873 0.85776 0.14651 0.25301 0.27711 1.17420 0.81412 0.72102 0.68095 0.87928 0.93459 0.88987 0.10091 0.23391 0.16056 1.17433 0.81381 0.77124 0.30413 0.86623 0.86855 0.84700 0.07302 -0.03276 0.17304 1.17428 0.81416 0.72726 0.60487 0.86885 0.91785 0.88183 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280 281 282 283 284 285 286 287 288 289 290 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 -18.78751 -18.77543 -9.96693 -9.95871 -9.95271 -9.90455 -9.90085 -9.90026 -9.89891 -9.89845 -9.89704 -9.89573 -9.89456 -9.89280 -9.89161 -9.88451 -9.88433 -9.88332 -9.88083 -9.87728 -9.87676 -9.87503 -9.87335 -0.96302 -0.95248 -0.77484 -0.76494 -0.72534 -0.71498 -0.70095 -0.68966 -0.66750 -0.65828 -0.64199 -0.62376 -0.61590 -0.57865 -0.56838 -0.55910 -0.54378 -0.52873 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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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|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 1.13237 0.85930 0.94406 0.92869 0.96374 1.23302 1.22165 0.17181 0.42055 0.41410 1.13231 0.85944 0.94738 0.90248 1.15320 1.01825 1.28090 0.40882 0.23759 0.49575 1.17436 0.81378 0.74079 0.47185 0.91253 0.87034 0.79468 -0.06766 -0.11882 0.19217 1.17455 0.81374 0.74299 0.55535 0.74059 0.85767 0.88164 -0.00268 0.05524 0.04129 1.17435 0.81373 0.74446 0.45027 0.91522 0.88975 0.78606 -0.06723 -0.07458 0.22304 1.17425 0.81416 0.72075 0.65969 0.89031 0.87643 0.90991 0.18243 0.09932 0.19324 1.17424 0.81417 0.72058 0.65301 0.90362 0.86097 0.91420 0.17270 0.10522 0.19012 1.17429 0.81423 0.72144 0.63910 0.88398 0.87124 0.90148 0.12212 0.11764 0.18064 1.17429 0.81423 0.72079 0.64011 0.85437 0.89310 0.91025 0.04602 0.17471 0.19630 1.17424 0.81379 0.74078 0.46819 0.91126 0.88664 0.84363 -0.05493 -0.13768 0.12777 1.17440 0.81374 0.76714 0.35531 0.79948 0.93200 0.81105 0.00311 0.00820 0.15961 1.17425 0.81424 0.72612 0.69231 0.92221 0.90961 0.87805 0.22804 0.21062 0.15953 1.17423 0.81423 0.72659 0.70266 0.89558 0.93185 0.89032 0.17811 0.23397 0.18246 1.17435 0.81387 0.74480 0.60162 0.90430 0.91713 0.79932 0.18023 0.21876 0.26438 1.17432 0.81389 0.74653 0.41296 0.90741 0.88167 0.81623 -0.09553 -0.20660 0.13324 1.17423 0.81407 0.73492 0.56809 0.89719 0.91415 0.85508 0.13976 0.23311 0.26844 1.17425 0.81415 0.72044 0.69126 0.86272 0.92838 0.88446 0.09065 0.23309 0.16343 1.17445 0.81382 0.76829 0.38257 0.83133 0.85225 0.84381 0.05079 -0.01643 0.16527 1.17431 0.81420 0.72489 0.62234 0.85380 0.92264 0.87354 0.05809 0.21122 0.13494 1.17431 0.81422 0.72398 0.61796 0.86443 0.91075 0.87699 0.05619 0.18607 0.13289 1.17432 0.81423 0.72485 0.61265 0.86120 0.91174 0.87645 0.05060 0.19473 0.13724 1.17431 0.81428 0.72471 0.60564 0.85847 0.91296 0.87723 0.06858 0.19138 0.12840 1.17427 0.81436 0.72505 0.68351 0.89572 0.91459 0.88818 0.19100 0.23242 0.17827 0.51131 0.26835 0.51407 0.27026 0.51157 0.27676 0.51299 0.25756 0.51520 0.27646 0.51335 0.28357 0.51513 0.27753 0.51337 0.28200 0.50959 0.26049 0.50945 0.24762 0.50987 0.27748 0.50954 0.25498 0.50905 0.25548 0.51146 0.27989 0.51856 0.23136 0.50991 0.25056 0.51093 0.26965 0.51508 0.28269 0.51289 0.25759 0.51410 0.28531 0.51400 0.30014 0.51338 0.29718 0.51354 0.29857 0.51353 0.29643 0.51431 0.29173 0.51421 0.29082 0.48538 0.15983 0.51159 0.27444 0.51106 0.27904 0.51095 0.27958 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 O O 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 H H -0.289294 -0.436112 0.215987 0.139622 0.144938 -0.520492 -0.508825 -0.426176 -0.424164 0.226322 0.175964 -0.714984 -0.730005 -0.618771 0.415878 -0.599028 -0.562839 0.133839 -0.389978 -0.357795 -0.358014 -0.355963 -0.697369 0.220341 0.215670 0.211674 0.229443 0.208336 0.203074 0.207336 0.204634 0.229920 0.242930 0.212648 0.235481 0.235469 0.208650 0.250072 0.239530 0.219421 0.202227 0.229521 0.200592 0.185863 0.189433 0.187894 0.190040 0.193958 0.194971 0.354789 0.213968 0.209894 0.209478 0.00000 -8.02608370e-01 -1.77790906e-01 -1.11696014e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0400 -0.4519 -0.2839 2.1087 -132.2822 -128.4506 -143.4117 3.5657 0.7590 2.9301 2.4326 6.2642 -8.6968 3.5657 0.7590 2.9301 -135.6494 79.8415 -10.6131 -9.0311 6.2504 -8.3202 -14.2653 8.0215 6.0240 9.6283 -14350.6177 -2248.9890 -642.9796 15.1571 -128.1805 36.2308 -6.8584 -46.3805 -63.9073 -2796.8244 -2545.6351 -521.6135 -13.3221 8.2636 4.4672 0 -967.3880306 7.431E-9 3.323E-4 1.8085783,4.6573101,-6.4658884,2.6509874,0.5642985,2.1784887 C01 [X(C21H30O2)] -0.8026084 -0.1777909 -0.111696 @ -0.001199943 -0.000957033 -0.000354305 -0.001162634 -0.000893812 0.000080868 -0.000134613 -0.000263548 0.000359146 0.000841669 0.000997713 0.000098113 -0.000057017 -0.000599269 0.000127882 -0.000047360 -0.000067589 -0.000059214 0.000363528 0.000437322 -0.000054620 0.000336540 0.000052349 -0.000067821 -0.000309674 0.000062257 0.000030274 0.000307069 0.000168243 0.000123916 -0.000096667 0.000496796 0.000312975 0.000045201 -0.000176510 0.000422259 0.000020636 -0.000027265 -0.000259864 -0.000344824 -0.000391473 -0.000417026 -0.000511321 -0.000097776 0.000203727 -0.000744272 -0.000673397 -0.000256590 0.000112262 0.000000903 0.000491007 0.001942184 0.001031224 -0.000195530 -0.000296730 0.000377887 -0.000204866 0.000145164 0.000188881 -0.000460821 -0.000046929 -0.000136053 0.000463396 0.000020360 0.000065912 -0.000314823 0.000093099 -0.000071682 0.000325465 0.000104445 0.000067541 0.000027510 -0.000172224 -0.000032779 -0.000286141 -0.000070331 -0.000181067 -0.000077637 -0.000008546 -0.000006860 0.000105855 -0.000120825 -0.000064549 0.000138056 -0.000075583 -0.000176595 -0.000052353 0.000055318 -0.000017242 -0.000135551 0.000054161 -0.000127617 0.000076173 0.000050112 0.000234258 -0.000165925 -0.000022326 0.000103794 -0.000263354 0.000085261 0.000078015 0.000041950 -0.000007642 0.000052509 0.000129909 -0.000049944 0.000265614 0.000189822 0.000191067 0.000014085 0.000069709 0.000013409 -0.000004182 0.000103131 0.000064644 0.000175711 0.000083325 0.000194629 0.000038195 -0.000347824 0.000074651 0.000106613 -0.000001735 0.000105473 -0.000021336 0.000096974 -0.000129537 -0.000156721 -0.000064888 -0.000028659 -0.000166929 0.000110453 -0.000033755 0.000035820 0.000060781 -0.000067240 -0.000034582 -0.000237695 0.000112220 0.000085543 0.000059276 -0.000027637 -0.000159137 0.000052341 -0.000026419 0.000057103 -0.000008920 0.000300563 0.000189018 -0.000019322 0.000143231 -0.000048068 -0.000002167 0.000076189 0.000132528 0.000064959 -0.000060435 0.000037232 -0.000140259 284.22349999999983 AuxInfo=1/0/N:23,12,13,22,21,20,19,9,8,17,7,6,14,16,15,5,10,3,18,11,4,2,1/E:(2,3)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:53OOC3CC3CCCCC3C3CCC3C3C3CC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s6;s7s8;s5;s1s10;s4;s4;s10;s14;s11;s15;s2s15s16;s17;s19;s20;s21;s22;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s16;s17;s17;s19;s19;s20;s20;s21;s21;s22;s22;s2;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000028012 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C21H30O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.22349999999983 0 1 AuxInfo=1/0/N:23,12,13,22,21,20,19,9,8,17,7,6,14,16,15,5,10,3,18,11,4,2,1/E:(2,3)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:53OOC3CC3CCCCC3C3CCC3C3C3CC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s6;s7s8;s5;s1s10;s4;s4;s10;s14;s11;s15;s2s15s16;s17;s19;s20;s21;s22;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s16;s17;s17;s19;s19;s20;s20;s21;s21;s22;s22;s2;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26696.inp" -scrdir="/scratch/" chk=000028012-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000028012 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 16 16 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 1 1 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 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 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 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 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 (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| 0.001939 0.000337 0.067806 0.023773 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -6.406763e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1895.5015370992 290 672 290 86 86 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 53 53 53 1.00e+00 60 F C21H30O2 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 0 284.22349999999983 AuxInfo=1/0/N:23,12,13,22,21,20,19,9,8,17,7,6,14,16,15,5,10,3,18,11,4,2,1/E:(2,3)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:53OOC3CC3CCCCC3C3CCC3C3C3CC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s6;s7s8;s5;s1s10;s4;s4;s10;s14;s11;s15;s2s15s16;s17;s19;s20;s21;s22;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s16;s17;s17;s19;s19;s20;s20;s21;s21;s22;s22;s2;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4887620 0.0962792 0.0846314 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= 19701 NPrTT= 98476 LenC2= 15750 LenP2D= 48209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 2.73D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 275 275 275 275 276 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -966.873236886274 -967.032189257731 -0.158952371457 -967.366192892836 -0.334003635105 -967.372805326763 -0.006612433927 -967.386557470165 -0.013752143402 -967.387699707945 -0.001142237780 -967.387767154508 -0.000067446564 -967.387779441379 -0.000012286871 -967.388109742681 -0.000330301301 -967.388109519288 0.000000223392 -967.388110323004 -0.000000803715 -967.388110571265 -0.000000248262 -967.388110598923 -0.000000027658 -967.388110600688 -0.000000001765 -967.388110600908 -0.000000000219 -967.388110600938 -0.000000000030 -967.388110601 16 9.622763469417e+02 -6.041084823187e+03 2.215918828546e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825974. IVT= 274924 IEndB= 274924 NGot= 939524096 MDV= 49019063 LenX= 49019063 LenY= 48934522 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523272 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902566593. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 6.27D+02 1.52D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 2.51D+02 3.08D+00. 159 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 5.77D-01 4.71D-02. 159 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 2.01D-04 6.53D-04. 76 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 1.49D-08 8.31D-06. 5 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 9.79D-13 8.53D-08. 1 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 1.17D-15 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 718 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 341.684 14.568 230.737 16.794 -7.827 163.280 553.869 36.299 413.358 54.668 -29.264 285.199 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5801.100S 2017-04-29T23:57:18.000+02:00 -18.78751 -18.77544 -9.96693 -9.95872 -9.95271 -9.90455 -9.90086 -9.90026 -9.89891 -9.89846 -9.89705 -9.89575 -9.89456 -9.89280 -9.89161 -9.88451 -9.88433 -9.88333 -9.88084 -9.87728 -9.87677 -9.87504 -9.87335 -0.96302 -0.95249 -0.77484 -0.76494 -0.72534 -0.71498 -0.70095 -0.68967 -0.66751 -0.65828 -0.64200 -0.62375 -0.61590 -0.57866 -0.56838 -0.55911 -0.54378 -0.52873 -0.50854 -0.50215 -0.49914 -0.48587 -0.45502 -0.44224 -0.42840 -0.41242 -0.40882 -0.40500 -0.39568 -0.38964 -0.38193 -0.37871 -0.37329 -0.36900 -0.36738 -0.35869 -0.35216 -0.34940 -0.34672 -0.33684 -0.33484 -0.32938 -0.32603 -0.32329 -0.31975 -0.31526 -0.31121 -0.30408 -0.30235 -0.29380 -0.29332 -0.28616 -0.28429 -0.27333 -0.27214 -0.26957 -0.26377 -0.26224 -0.25534 -0.24237 -0.21955 -0.19467 -0.16135 -0.04499 -0.02085 0.02613 0.03579 0.05945 0.08096 0.09014 0.09419 0.09603 0.10045 0.10505 0.10816 0.11353 0.11804 0.12100 0.12478 0.13075 0.13459 0.14221 0.14483 0.15026 0.15222 0.15422 0.16165 0.16405 0.16575 0.16752 0.17033 0.17427 0.17516 0.18058 0.18313 0.18569 0.18613 0.18918 0.19394 0.19739 0.19908 0.20066 0.20335 0.20819 0.20934 0.21602 0.21784 0.22725 0.23255 0.23473 0.24111 0.24178 0.24505 0.24955 0.25547 0.25839 0.26407 0.27844 0.27992 0.28426 0.28481 0.28681 0.29344 0.30209 0.30675 0.31263 0.31624 0.31698 0.32061 0.32839 0.33473 0.33816 0.34458 0.35430 0.35670 0.36318 0.36519 0.37311 0.38110 0.38575 0.39199 0.39340 0.39433 0.40364 0.40968 0.41163 0.41334 0.41547 0.42650 0.42986 0.43249 0.44305 0.45546 0.45755 0.46092 0.46719 0.47465 0.48096 0.49613 0.49933 0.50544 0.51397 0.51830 0.52709 0.53698 0.54896 0.55909 0.56529 0.57276 0.57923 0.59239 0.59682 0.61158 0.62045 0.62832 0.64340 0.65418 0.66731 0.67627 0.68366 0.71706 0.73421 0.74114 0.77346 0.79856 0.82907 0.84019 0.85635 0.86799 0.88688 0.89496 0.90963 0.91938 0.92506 0.93834 0.94465 0.95857 0.96403 0.97334 0.98107 0.99551 1.00341 1.00823 1.01458 1.02320 1.04054 1.05695 1.06782 1.07746 1.08820 1.09209 1.09266 1.09869 1.11099 1.11729 1.13148 1.13477 1.14499 1.14908 1.15508 1.16383 1.16828 1.17759 1.18106 1.18875 1.19311 1.21072 1.21653 1.22566 1.24602 1.27402 1.28885 1.31319 1.31602 1.34580 1.35626 1.36910 1.42351 1.43707 1.45055 1.47550 1.53034 1.73614 1.84409 22.33968 22.49610 22.52190 22.55589 22.58881 22.59561 22.61086 22.62455 22.64078 22.64439 22.64875 22.66628 22.67583 22.68606 22.68819 22.69860 22.70193 22.74029 22.74421 22.81406 22.84787 41.52698 41.60434 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 O O 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 H H -0.289290 -0.436080 0.215713 0.139668 0.145232 -0.520437 -0.508822 -0.426172 -0.424134 0.226144 0.175998 -0.714929 -0.729929 -0.618648 0.415723 -0.598898 -0.562965 0.133688 -0.389947 -0.357786 -0.358044 -0.355924 -0.697403 0.220341 0.215691 0.211641 0.229427 0.208336 0.203079 0.207336 0.204640 0.229911 0.242921 0.212640 0.235451 0.235459 0.208630 0.250044 0.239503 0.219467 0.202267 0.229530 0.200594 0.185871 0.189433 0.187899 0.190053 0.193957 0.194962 0.354796 0.213972 0.209905 0.209483 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 O O C C C C C C C C C C C C C C C C C C C C C -0.289290 -0.081284 0.215713 0.139668 0.145232 -0.084405 -0.067754 -0.014757 -0.012158 0.226144 0.175998 -0.029457 -0.050388 -0.368603 0.415723 -0.359395 -0.141231 0.133688 0.040177 0.017517 0.019908 0.032996 -0.064043 0.00000 8.04308440e-01 1.78276738e-01 -9.61049556e-02 3.41683935e+02 1.45675048e+01 2.30736683e+02 1.67938911e+01 -7.82658013e+00 1.63280308e+02 -9.3555 -5.6684 0.0006 0.0008 0.0010 6.0705 18.9447 27.2163 41.2889 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.9519 26.5847 40.6974 57.9569 66.2197 74.9405 95.4304 103.8618 117.9429 131.1336 145.2678 169.7700 184.2022 206.1024 213.0992 220.5142 232.5028 244.3296 250.9940 264.0963 277.2277 295.5362 305.8700 331.0407 340.1438 357.1968 368.6795 386.0630 416.0917 430.0720 444.8631 462.0305 465.6771 481.9421 501.7356 533.6224 581.6653 593.8154 621.2969 645.1577 682.9345 722.6599 728.4368 735.6815 737.8894 756.3091 786.5395 811.5020 825.2814 830.2836 834.8163 868.9580 875.6639 887.9219 892.3800 911.0378 914.1251 923.1442 962.6260 972.0407 979.2717 993.3897 1011.0228 1015.2599 1036.8546 1064.9359 1081.3002 1081.7569 1088.3514 1092.4437 1106.9699 1114.9632 1117.2463 1128.6724 1149.5404 1154.4027 1172.0628 1191.7277 1192.6635 1209.9583 1228.9150 1234.2084 1241.8200 1245.2404 1258.5920 1269.8687 1274.2599 1282.2675 1283.1100 1289.6560 1298.9506 1309.7932 1325.8268 1331.3505 1340.8846 1347.8832 1351.3964 1354.8584 1363.3516 1368.2352 1390.4458 1391.0202 1396.4673 1414.5039 1446.9422 1457.3935 1459.4987 1460.3717 1463.1787 1463.5933 1465.7108 1469.8246 1471.9095 1473.6856 1475.2737 1477.7894 1480.1068 1481.9553 1487.9427 1499.6264 1593.9680 1621.5685 1653.1955 2943.4145 2947.8334 2951.3377 2953.8974 2966.4272 2971.3175 2973.6151 2975.4111 2979.2219 2981.1689 2981.8998 2986.3776 2994.5972 2998.6404 3002.0990 3012.2815 3023.3165 3031.1979 3040.5943 3048.2841 3055.7653 3067.2310 3070.5261 3079.5119 3091.8644 3100.8243 3104.5107 3131.8144 3137.7934 3581.6728 3.9189 3.9612 1.6478 3.1775 3.9893 3.3983 2.7094 3.4636 1.6637 2.8722 2.6273 3.3895 3.3952 1.1742 2.0910 3.7767 1.1189 2.4057 1.2653 2.6702 2.9512 2.3511 2.7467 3.7378 2.2396 1.3405 3.6465 3.6832 3.1337 4.0276 3.4748 3.4548 2.5665 3.6089 4.0395 3.9934 2.8207 3.8895 4.3775 4.9590 6.1085 1.0705 3.5660 4.0584 1.1517 3.7037 1.2645 2.5170 2.0395 1.6031 2.2750 2.5024 1.2929 1.8064 1.5886 1.7285 1.6841 1.8059 2.6281 2.2083 1.3187 1.3015 4.0606 3.4118 2.4713 2.8054 2.1960 1.8812 1.7155 2.4764 1.6632 2.0034 2.2548 1.1860 2.3207 1.5540 1.5277 1.7719 2.8266 1.9445 1.2858 1.9976 1.3676 1.3537 2.6903 1.4186 1.2267 1.3188 1.0756 1.1585 1.5069 2.0348 1.4643 1.4510 1.4924 1.5029 1.6212 1.6834 2.3787 1.2437 1.2399 1.2200 6.6962 5.2322 1.0803 1.0536 1.1014 1.1020 1.0724 1.0700 1.0861 1.0874 1.0610 1.0792 1.0957 1.0421 1.0631 1.0824 1.0884 3.3592 7.1920 7.2743 8.0895 1.0619 1.0592 1.0645 1.0591 1.0590 1.0370 1.0606 1.0712 1.0636 1.0668 1.0351 1.0904 1.0866 1.0353 1.0999 1.0928 1.1004 1.1034 1.0984 1.1042 1.1044 1.1005 1.0994 1.0992 1.1012 1.0995 1.1007 1.0902 1.0917 1.0659 0.0007 0.0016 0.0016 0.0063 0.0103 0.0112 0.0145 0.0220 0.0136 0.0291 0.0327 0.0576 0.0679 0.0294 0.0559 0.1082 0.0356 0.0846 0.0470 0.1097 0.1336 0.1210 0.1514 0.2413 0.1527 0.1008 0.2920 0.3234 0.3197 0.4389 0.4052 0.4345 0.3279 0.4939 0.5991 0.6700 0.5623 0.8081 0.9956 1.2161 1.6786 0.3294 1.1148 1.2942 0.3695 1.2482 0.4609 0.9766 0.8184 0.6511 0.9341 1.1133 0.5841 0.8391 0.7454 0.8453 0.8291 0.9067 1.4348 1.2293 0.7451 0.7567 2.4454 2.0720 1.5653 1.8745 1.5128 1.2970 1.1972 1.7413 1.2008 1.4674 1.6582 0.8902 1.8069 1.2201 1.2365 1.4826 2.3689 1.6772 1.1441 1.7928 1.2426 1.2367 2.5109 1.3478 1.1736 1.2776 1.0433 1.1353 1.4980 2.0567 1.5166 1.5154 1.5810 1.6087 1.7444 1.8206 2.6049 1.3718 1.4124 1.3908 7.6937 6.1679 1.3326 1.3185 1.3823 1.3847 1.3527 1.3505 1.3748 1.3841 1.3543 1.3809 1.4051 1.3409 1.3721 1.4006 1.4198 4.4509 10.7661 11.2696 13.0263 5.4203 5.4230 5.4628 5.4448 5.4905 5.3942 5.5253 5.5875 5.5621 5.5862 5.4226 5.7297 5.7409 5.4849 5.8404 5.8423 5.9260 5.9733 5.9832 6.0451 6.0760 6.1001 6.1071 6.1419 6.2026 6.2289 6.2502 6.2999 6.3328 8.0566 0.0820 0.2052 0.0816 0.1138 0.9687 0.3167 0.1947 0.1831 0.0489 0.3795 0.3307 0.5199 1.0295 0.0891 0.3021 0.2891 0.0128 1.0779 0.4006 0.5776 3.8217 2.3921 1.9158 6.5502 13.9465 85.1365 14.6353 0.6895 10.4528 0.3178 4.9128 9.6981 0.5613 1.9562 1.7274 5.1458 1.0701 15.1028 14.9147 2.3534 0.0400 10.5624 4.0357 3.2939 0.4361 0.4687 5.2180 3.6689 10.5860 22.2548 9.0791 5.4461 2.7756 8.3411 13.3793 8.7666 6.7413 7.8924 19.6772 1.7665 13.0493 0.3092 2.2735 1.0374 13.7053 4.0285 0.3631 2.5865 14.3272 213.3608 66.3691 30.8268 22.2313 1.2071 65.1386 11.8603 3.2312 20.9128 22.7829 13.2635 9.6378 3.2955 5.9587 6.9473 48.3545 19.3093 3.8757 1.3796 4.3728 3.6480 22.1499 13.9841 3.1119 2.3332 3.3556 1.9772 7.0251 1.6050 33.8947 29.7056 33.3219 11.0105 14.3076 8.4561 3.0107 0.2561 6.4027 3.2810 10.8405 0.5008 1.5464 10.1106 5.0381 1.3619 8.1022 12.0992 7.3126 3.6755 22.8494 108.0582 26.1921 77.1779 7.8482 51.7660 7.4552 28.2066 13.0851 74.2945 37.2550 7.2910 23.6471 30.5464 67.1955 15.0126 19.9221 62.7411 27.3172 3.9511 29.3852 17.2397 23.9819 75.3037 60.1248 57.1321 98.0059 61.7051 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