Gaussian 09 GINC-KIMIK2103 CBGUSER 000131494 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 222.1805999999999 3 1 AuxInfo=1/0/N:16,17,18,13,14,15,10,11,9,7,6,12,8,5,4,3,2,1/E:(1,2,3)(4,5,6)(7,8)/CRV:16.4,17.4,18.4/rA:56N4N4N4CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s2s6;s7;s1;s1;s3s9;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28761.inp" -scrdir="/scratch/" chk=000131494.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000131494 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 14 14 14 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 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 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 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 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 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 5 10 11 8 13 14 15 12 16 17 18 6 19 20 7 21 22 8 23 24 9 25 26 27 28 12 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 1.5354 1.4827 1.5354 1.5354 1.4813 1.536 1.5358 1.536 1.4828 1.5355 1.5354 1.5354 1.525 1.0963 1.0965 1.5215 1.0929 1.0962 1.525 1.0882 1.0903 1.5291 1.0945 1.0944 1.0968 1.0967 1.5215 1.0944 1.0937 1.0938 1.0949 1.0926 1.0936 1.094 1.0946 1.0966 1.0965 1.0926 1.0937 1.0948 1.094 1.0939 1.0939 1.0938 1.0925 1.0948 1.0938 1.0938 1.094 1.0948 1.0939 1.0926 1.0949 1.0924 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 4 4 4 5 5 10 8 8 8 13 13 14 12 12 12 16 16 17 1 1 1 6 6 19 1 1 1 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 2 2 2 6 6 27 7 7 7 12 12 29 1 1 1 31 31 32 1 1 1 34 34 35 3 3 3 9 9 37 2 2 2 39 39 40 2 2 2 42 42 43 2 2 2 45 45 46 3 3 3 48 48 49 3 3 3 51 51 52 3 3 3 54 54 55 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 10 11 10 11 11 13 14 15 14 15 15 16 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 6 27 28 27 28 28 12 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 9 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 110.8547 108.061 108.051 110.8459 110.8546 108.0564 110.9 110.8946 110.9051 108.0052 107.9972 108.0142 110.8492 110.8412 110.8545 108.0608 108.0537 108.0646 110.6795 107.3033 107.9896 111.1994 110.7931 108.7473 109.1212 109.9749 108.6847 108.1931 111.5492 109.309 115.8654 107.8769 108.3964 107.8415 108.4385 108.1967 111.0551 111.9405 111.6526 107.388 106.8005 107.7492 110.6838 108.2194 108.3311 110.6777 110.6262 108.2115 111.0545 106.9914 106.9309 111.4954 112.2399 107.8608 108.3846 108.0462 110.2557 110.0902 111.484 108.5215 109.6505 109.3083 108.6224 109.6735 111.1871 108.3626 109.1169 108.3187 108.2714 111.1468 111.3765 108.5189 110.0153 108.4171 108.0268 111.5452 108.6586 110.1148 108.8619 108.0571 108.0447 110.5703 110.5882 110.6296 108.4688 110.113 108.0071 111.6213 110.049 108.5163 108.8523 108.0512 108.0657 110.5924 110.5696 110.6208 108.0098 108.4535 110.0845 110.0531 108.5754 111.5997 108.008 110.1587 108.4658 108.552 110.0581 111.5357 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 10 10 10 11 11 11 4 4 4 10 10 10 11 11 11 4 4 4 5 5 5 11 11 11 4 4 4 5 5 5 10 10 10 13 13 13 14 14 14 15 15 15 8 8 8 14 14 14 15 15 15 8 8 8 13 13 13 15 15 15 8 8 8 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 12 12 12 17 17 17 18 18 18 12 12 12 16 16 16 18 18 18 12 12 12 16 16 16 17 17 17 1 1 1 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 7 7 7 29 29 29 30 30 30 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 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 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 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 6 27 28 6 27 28 6 27 28 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 9 37 38 9 37 38 9 37 38 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 54 55 56 54 55 56 54 55 56 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 2 27 28 2 27 28 2 27 28 12 29 30 12 29 30 12 29 30 3 37 38 3 37 38 3 37 38 61.7539 -59.7414 -176.8122 -176.5934 61.9113 -55.1595 -59.903 178.6017 61.5309 178.6932 -62.7769 56.8482 58.689 177.2189 -63.156 -61.3095 57.2204 176.8456 -71.0936 48.1805 166.6281 50.5645 169.8385 -71.7138 172.2195 -68.5064 49.9412 80.7902 -158.9521 -40.8978 -40.8667 79.391 -162.5547 -162.5164 -42.2587 75.7956 59.7352 -178.8229 -61.7151 179.7314 -58.8267 58.2811 -60.2578 61.1841 178.292 -72.1568 50.0677 169.3783 166.1385 -71.637 47.6737 49.5555 171.78 -68.9093 -179.9049 -59.7785 59.9545 -58.197 61.9294 -178.3376 58.375 178.5014 -61.7656 -49.0705 73.3424 -168.3206 -170.7797 -48.3668 69.9703 72.6431 -164.9439 -46.6069 -178.6845 -57.5564 59.937 -58.6872 62.4409 179.9343 61.3184 -177.5535 -60.0601 -179.9269 -59.7829 59.9481 58.4298 178.5737 -61.6953 -58.2717 61.8723 -178.3967 -168.9384 -49.6906 72.6679 -47.2901 71.9578 -165.6838 69.4043 -171.3479 -48.9894 168.769 -72.8245 49.5093 47.1171 165.5236 -72.1426 -69.5819 48.8246 171.1584 179.9192 -59.1403 57.8005 -60.9116 60.0289 176.9697 60.1542 -178.9053 -61.9646 178.119 58.0994 -62.7992 58.4807 -61.5388 177.5626 -61.7845 178.196 57.2974 177.7872 57.8068 -62.1261 56.8277 -63.1528 176.9144 -60.1164 179.9032 59.9703 -178.534 -56.6508 58.706 -55.8437 66.0396 -178.6036 59.5122 -178.6045 -63.2478 -178.1262 62.4849 -58.654 62.6553 -56.7337 -177.8725 -58.4867 -177.8756 60.9855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 326 336 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 56 56 56 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= 17020 NPrTT= 82302 LenC2= 14440 LenP2D= 43901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.83D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 326 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00214 0.00230 0.00230 0.00230 0.00236 0.00246 0.00276 0.00338 0.00367 0.00376 0.00468 0.00481 0.00499 0.00544 0.00608 0.00670 0.03322 0.03429 0.03484 0.03676 0.03822 0.04014 0.04225 0.04364 0.04575 0.04655 0.04841 0.04846 0.04915 0.04943 0.04982 0.05011 0.05035 0.05057 0.05080 0.05133 0.05303 0.05568 0.05633 0.05653 0.05667 0.05683 0.05698 0.05706 0.05731 0.05736 0.05800 0.05810 0.05823 0.05832 0.05836 0.05839 0.05847 0.05884 0.06111 0.07533 0.07857 0.08132 0.08282 0.08951 0.09021 0.09180 0.11392 0.11729 0.12022 0.12486 0.12593 0.12663 0.12789 0.14167 0.14228 0.14584 0.14723 0.14871 0.15076 0.15793 0.15943 0.15956 0.15992 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16012 0.16034 0.16065 0.16089 0.16234 0.16514 0.16759 0.20396 0.21743 0.21858 0.22151 0.22694 0.23976 0.26599 0.27771 0.28706 0.28828 0.28907 0.28914 0.28928 0.29101 0.29131 0.29632 0.29988 0.30024 0.30287 0.30510 0.32013 0.33377 0.34045 0.34052 0.34059 0.34069 0.34077 0.34101 0.34115 0.34259 0.34261 0.34264 0.34265 0.34273 0.34287 0.34313 0.34327 0.34342 0.34344 0.34353 0.34360 0.34361 0.34363 0.34366 0.34370 0.34373 0.34379 0.34382 0.34388 0.34402 0.34427 0.34457 0.34508 0.34518 0.34538 0.34545 0.34598 0.34698 0.34850 0.35094 0.36183 0.40505 RFO step: Lambda=-1.41015251D-08. 1 2 0.00049252 0.00000015 0.00000009 0.00000001 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 A105 A106 A107 A108 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 2.94824 2.94783 2.90934 2.89368 2.92489 2.89628 2.91406 2.89340 2.92893 2.90912 2.89306 2.89386 2.93116 2.08786 2.08759 2.92447 2.08647 2.08831 2.93763 2.08652 2.08591 2.95248 2.09023 2.08852 2.08759 2.08808 2.92514 2.08942 2.08993 2.08058 2.08004 2.07537 2.07805 2.07711 2.08085 2.08790 2.08779 2.07844 2.08048 2.07979 2.07922 2.08023 2.08023 2.08048 2.07826 2.07979 2.07936 2.08018 2.08008 2.07971 2.08035 2.07772 2.07972 2.07779 2.08039 1.92516 1.84824 1.92952 1.92472 1.93875 1.89519 1.94633 1.87098 1.94495 1.89153 1.91393 1.89417 1.87549 1.94351 1.94285 1.89369 1.89339 1.91325 2.05182 1.84441 1.83005 1.93377 1.91182 1.88295 2.01144 1.85233 1.84526 1.92690 1.92614 1.89655 1.86422 1.93723 1.92290 1.92520 1.91914 1.89527 1.93858 1.93096 1.92427 1.89880 1.89007 1.87962 2.03323 1.84516 1.84090 1.92856 1.92398 1.88443 1.90139 1.91068 1.90673 1.93229 1.92939 1.88315 1.90918 1.90021 1.91592 1.91739 1.92338 1.89757 1.92003 1.90771 1.90175 1.91064 1.92585 1.89759 2.03442 1.84384 1.84195 1.92667 1.92389 1.88561 1.92050 1.90822 1.89550 1.93067 1.90101 1.90753 1.89812 1.90815 1.90812 1.91238 1.91330 1.92355 1.90734 1.91659 1.89659 1.93233 1.90815 1.90245 1.90025 1.90788 1.90757 1.91259 1.91304 1.92234 1.89680 1.90681 1.91689 1.90935 1.90433 1.92933 1.89644 1.91809 1.90694 1.90403 1.90978 1.92825 1.19672 -0.97142 -2.95857 -3.00404 1.11101 -0.87614 -0.95444 -3.12258 1.17346 3.02651 -1.11826 0.89429 0.99114 3.12955 -1.14108 -1.11090 1.02751 3.04007 -1.09693 0.99849 3.07382 0.98578 3.08121 -1.12665 3.11379 -1.07397 1.00135 1.25833 -2.92648 -0.85502 -0.88494 1.21345 -2.99829 -3.00436 -0.90598 1.16548 1.07829 -3.05559 -1.06180 -3.13711 -0.98780 1.00599 -1.06690 1.08241 3.07620 -1.17325 0.95049 3.03057 3.05448 -1.10496 0.97512 0.98956 3.11331 -1.08980 3.13953 -1.05618 1.05097 -1.04069 1.04679 -3.12925 1.03674 3.12421 -1.05182 -0.96491 1.15783 -3.04588 -3.12853 -1.00579 1.07369 1.09137 -3.06907 -0.98960 3.13526 -1.00131 0.99369 -1.07635 1.07027 3.06527 1.06441 -3.07215 -1.07715 3.14066 -1.05369 1.05146 1.03729 3.12612 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0.00002 0.00005 0.00004 0.00004 0.00007 0.00006 -0.00039 -0.00044 -0.00039 -0.00036 -0.00041 -0.00036 -0.00046 -0.00051 -0.00045 0.00042 0.00043 0.00047 0.00039 0.00040 0.00044 0.00041 0.00042 0.00046 0.00019 0.00016 0.00018 0.00023 0.00019 0.00022 0.00024 0.00020 0.00023 0.00037 0.00035 0.00039 0.00034 0.00032 0.00036 0.00032 0.00030 0.00034 0.00022 0.00020 0.00020 0.00021 0.00018 0.00019 0.00023 0.00021 0.00021 -0.00035 -0.00042 -0.00041 -0.00038 -0.00045 -0.00044 -0.00036 -0.00043 -0.00042 -0.00045 -0.00046 -0.00043 -0.00040 -0.00042 -0.00039 -0.00038 -0.00040 -0.00037 -0.00012 -0.00009 -0.00015 -0.00015 -0.00012 -0.00019 -0.00019 -0.00015 -0.00022 -0.00043 -0.00043 -0.00044 -0.00044 -0.00044 -0.00045 -0.00042 -0.00042 -0.00043 -0.00043 -0.00047 -0.00042 -0.00041 -0.00044 -0.00039 -0.00033 -0.00037 -0.00032 0.00029 0.00034 0.00039 0.00034 0.00038 0.00043 0.00050 0.00054 0.00059 0.00025 0.00020 0.00022 0.00030 0.00024 0.00027 0.00026 0.00020 0.00023 0.00023 0.00015 0.00020 0.00014 0.00006 0.00011 0.00017 0.00009 0.00014 -0.00019 -0.00015 -0.00008 -0.00016 -0.00012 -0.00005 -0.00012 -0.00008 0.00000 2.94828 2.94763 2.90938 2.89371 2.92484 2.89630 2.91407 2.89338 2.92888 2.90913 2.89305 2.89385 2.93115 2.08786 2.08759 2.92453 2.08648 2.08832 2.93772 2.08651 2.08590 2.95241 2.09023 2.08851 2.08759 2.08808 2.92521 2.08943 2.08993 2.08058 2.08004 2.07537 2.07804 2.07711 2.08084 2.08790 2.08779 2.07844 2.08048 2.07979 2.07923 2.08023 2.08023 2.08048 2.07827 2.07978 2.07937 2.08018 2.08007 2.07971 2.08034 2.07772 2.07971 2.07779 2.08039 1.92516 1.84821 1.92949 1.92482 1.93872 1.89516 1.94632 1.87097 1.94500 1.89151 1.91392 1.89418 1.87547 1.94348 1.94291 1.89369 1.89337 1.91325 2.05175 1.84443 1.83000 1.93382 1.91184 1.88297 2.01149 1.85233 1.84540 1.92680 1.92611 1.89649 1.86417 1.93722 1.92293 1.92519 1.91914 1.89530 1.93855 1.93089 1.92429 1.89881 1.89016 1.87960 2.03326 1.84520 1.84090 1.92853 1.92393 1.88445 1.90138 1.91068 1.90680 1.93223 1.92938 1.88315 1.90919 1.90018 1.91590 1.91743 1.92336 1.89758 1.92002 1.90769 1.90176 1.91062 1.92584 1.89764 2.03448 1.84382 1.84202 1.92660 1.92388 1.88560 1.92049 1.90822 1.89551 1.93065 1.90101 1.90754 1.89811 1.90814 1.90809 1.91238 1.91330 1.92360 1.90737 1.91658 1.89660 1.93230 1.90815 1.90245 1.90025 1.90787 1.90756 1.91258 1.91303 1.92237 1.89683 1.90681 1.91689 1.90936 1.90435 1.92928 1.89644 1.91809 1.90695 1.90403 1.90978 1.92823 1.19682 -0.97135 -2.95852 -3.00383 1.11118 -0.87599 -0.95429 -3.12247 1.17355 3.02669 -1.11818 0.89436 0.99129 3.12960 -1.14103 -1.11077 1.02755 3.04009 -1.09696 0.99850 3.07382 0.98580 3.08126 -1.12661 3.11382 -1.07390 1.00141 1.25793 -2.92692 -0.85541 -0.88530 1.21303 -2.99865 -3.00482 -0.90648 1.16502 1.07871 -3.05515 -1.06133 -3.13673 -0.98740 1.00642 -1.06649 1.08283 3.07666 -1.17306 0.95065 3.03075 3.05471 -1.10477 0.97534 0.98980 3.11351 -1.08957 3.13990 -1.05583 1.05136 -1.04035 1.04710 -3.12889 1.03706 3.12452 -1.05148 -0.96469 1.15803 -3.04568 -3.12832 -1.00560 1.07387 1.09160 -3.06886 -0.98939 3.13490 -1.00173 0.99328 -1.07673 1.06981 3.06483 1.06406 -3.07258 -1.07757 3.14021 -1.05415 1.05104 1.03688 3.12570 -1.05229 -1.04050 1.04832 -3.12967 -3.04818 -0.96592 1.15291 -0.98757 1.09469 -3.06967 1.07725 -3.12367 -1.00484 3.03964 -1.16137 0.95701 0.97955 3.06174 -1.10307 -1.08547 0.99672 3.11509 3.05966 -1.12425 0.97575 -1.10086 0.99841 3.09841 0.97451 3.07378 -1.10940 3.13165 1.02104 -1.05622 1.03367 -1.07694 3.12899 -1.06314 3.10944 1.03218 -3.07618 1.10149 -0.98006 1.10003 -1.00548 -3.08703 -0.98982 -3.09534 1.10630 3.09264 -1.07536 0.98331 -1.06115 1.05403 3.11271 0.97716 3.09234 -1.13216 -3.12674 1.05344 -1.02829 1.05448 -1.04853 -3.13026 -1.03131 -3.13432 1.06714 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000004 0.002095 0.000493 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.923653e-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 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 5 10 11 8 13 14 15 12 16 17 18 6 19 20 7 21 22 8 23 24 9 25 26 27 28 12 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 1.5601 1.5599 1.5396 1.5313 1.5478 1.5326 1.5421 1.5311 1.5499 1.5394 1.5309 1.5314 1.5511 1.1048 1.1047 1.5476 1.1041 1.1051 1.5545 1.1041 1.1038 1.5624 1.1061 1.1052 1.1047 1.105 1.5479 1.1057 1.1059 1.101 1.1007 1.0982 1.0997 1.0992 1.1011 1.1049 1.1048 1.0999 1.1009 1.1006 1.1003 1.1008 1.1008 1.1009 1.0998 1.1006 1.1003 1.1008 1.1007 1.1005 1.1009 1.0995 1.1005 1.0995 1.1009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 4 4 4 5 5 10 8 8 8 13 13 14 12 12 12 16 16 17 1 1 1 6 6 19 1 1 1 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 2 2 2 6 6 27 7 7 7 12 12 29 1 1 1 31 31 32 1 1 1 34 34 35 3 3 3 9 9 37 2 2 2 39 39 40 2 2 2 42 42 43 2 2 2 45 45 46 3 3 3 48 48 49 3 3 3 51 51 52 3 3 3 54 54 55 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 10 11 10 11 11 13 14 15 14 15 15 16 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 6 27 28 27 28 28 12 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 9 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 110.3035 105.8966 110.5531 110.2781 111.0821 108.5863 111.5166 107.1995 111.4376 108.3768 109.6602 108.5281 107.4575 111.3547 111.3169 108.5005 108.4835 109.6212 117.5604 105.6768 104.8541 110.7966 109.5392 107.8848 115.247 106.1309 105.7257 110.4031 110.3595 108.6644 106.8119 110.9952 110.1743 110.3056 109.9586 108.5909 111.0727 110.6359 110.2528 108.7932 108.2931 107.6941 116.4955 105.7196 105.476 110.4984 110.2359 107.9698 108.9415 109.4736 109.2477 110.7123 110.5457 107.8965 109.388 108.874 109.774 109.8585 110.2014 108.723 110.0098 109.304 108.9625 109.4719 110.3428 108.7239 116.5638 105.6441 105.5362 110.3901 110.231 108.0377 110.0367 109.333 108.6042 110.6194 108.9196 109.2932 108.7544 109.3287 109.3269 109.5714 109.6238 110.2114 109.2827 109.8122 108.6666 110.7143 109.329 109.0026 108.8764 109.3134 109.2954 109.5832 109.6089 110.1417 108.6786 109.2521 109.8298 109.3978 109.1103 110.5424 108.6579 109.8983 109.2597 109.0929 109.4224 110.4804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 5 5 5 10 10 10 11 11 11 4 4 4 10 10 10 11 11 11 4 4 4 5 5 5 11 11 11 4 4 4 5 5 5 10 10 10 13 13 13 14 14 14 15 15 15 8 8 8 14 14 14 15 15 15 8 8 8 13 13 13 15 15 15 8 8 8 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 12 12 12 17 17 17 18 18 18 12 12 12 16 16 16 18 18 18 12 12 12 16 16 16 17 17 17 1 1 1 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 7 7 7 29 29 29 30 30 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 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 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 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 6 27 28 6 27 28 6 27 28 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 9 37 38 9 37 38 9 37 38 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 54 55 56 54 55 56 54 55 56 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 2 27 28 2 27 28 2 27 28 12 29 30 12 29 30 12 29 30 3 37 38 3 37 38 3 37 68.567 -55.658 -169.5136 -172.1187 63.6562 -50.1993 -54.6854 -178.9104 67.234 173.4061 -64.0719 51.2391 56.7879 179.31 -65.3791 -63.65 58.872 174.1829 -62.8497 57.2094 176.1168 56.4812 176.5404 -64.5523 178.4068 -61.534 57.3734 72.0968 -167.6747 -48.9892 -50.7032 69.5253 -171.7892 -172.1371 -51.9086 66.7769 61.7813 -175.0722 -60.8366 -179.7434 -56.5968 57.6387 -61.1289 62.0176 176.2531 -67.2225 54.4591 173.6389 175.0089 -63.3095 55.8703 56.6976 178.3792 -62.4409 179.882 -60.5147 60.2161 -59.627 59.9764 -179.2928 59.401 179.0043 -60.2649 -55.2853 66.339 -174.516 -179.2516 -57.6274 61.5177 62.531 -175.8447 -56.6996 179.6369 -57.3709 56.9345 -61.6703 61.3219 175.6273 60.9864 -176.0214 -61.716 179.9464 -60.3722 60.2444 59.4322 179.1136 -60.2698 -59.5941 60.0873 -179.296 -174.641 -55.3379 66.0655 -56.5748 62.7283 -175.8683 61.7328 -178.9641 -57.5607 174.1829 -66.5169 54.8578 56.1494 175.4496 -63.1756 -62.1687 57.1315 178.5062 175.3302 -64.388 55.9303 -63.0515 57.2303 177.5486 55.854 176.1358 -63.5459 179.4137 58.4818 -60.5391 59.2058 -61.7261 179.253 -60.9417 178.1264 59.1055 -176.2667 63.0994 -56.1659 63.0103 -57.6236 -176.8889 -56.7274 -177.3612 63.3734 177.182 -61.6223 56.3283 -60.8074 60.3884 178.339 55.9772 177.1729 -64.8765 -179.1377 60.3662 -58.9118 60.4262 -60.0698 -179.3479 -59.0831 -179.5792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 222.1805999999999 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0.01759 -0.07362 0.01095 -0.00716 -0.00474 -0.00028 -0.11259 0.04037 -0.01510 -0.02770 -0.00555 -0.03012 -0.00655 -0.00756 -0.01626 0.01829 -0.06084 0.05039 -0.01787 -0.04407 0.02571 -0.10215 0.00446 0.02145 -0.09692 -0.04891 -0.02313 -0.14253 -0.06241 0.18327 -0.07773 -0.09040 0.06937 -0.03391 0.01992 -0.13818 -0.27580 -0.16721 0.14268 0.07683 -0.03385 0.03616 -0.25187 -0.13548 -0.02673 -0.15355 -0.29230 0.26838 -0.07824 -0.26272 -0.01089 -0.41051 -0.42902 -0.15854 -0.12500 -0.24633 0.28131 -0.26058 0.13616 0.12092 -0.37817 -0.18596 0.12660 0.33884 0.30576 -0.17034 0.52523 0.09117 -0.34045 0.25127 -0.12515 -0.01411 -0.05920 0.27571 0.29791 -0.01189 0.11752 -0.00449 0.06513 -0.05926 0.05196 -0.01439 0.00627 -0.00838 0.00793 0.01012 0.00729 0.00099 0.00350 0.00132 0.00189 -0.00556 -0.00547 -0.00193 0.00282 -0.00101 -0.00358 0.00070 0.00063 0.00870 -0.00004 0.00002 -0.00069 -0.00002 -0.00007 -0.00007 0.00007 -0.00035 0.00002 -0.00001 -0.00001 -0.00012 -0.00001 0.00125 0.00344 0.00014 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0.06396 -0.52124 -0.20369 0.19456 0.11621 -0.14814 -0.29918 -0.03633 -0.09611 0.32846 0.74431 -0.48673 0.02604 -0.25131 -0.12095 0.00762 -0.05072 -0.17383 -0.07911 -0.10123 -0.06669 0.03946 -0.13526 -0.06979 0.36505 -1.39727 0.10035 0.09276 -0.02434 -0.05532 -0.68503 0.19123 -0.18388 -0.22100 -0.20553 -0.30442 0.07339 -0.33341 -0.45178 0.21065 -0.09007 -0.04347 0.22812 -0.41039 -0.17906 -0.14069 0.11737 -0.52039 0.92465 0.51111 0.14747 0.18046 0.51440 -0.17299 0.33919 0.00420 -0.09659 0.03543 0.13604 0.70792 1.00261 0.53361 -0.48037 0.27727 0.22912 0.29780 0.08804 0.12784 -0.02358 0.20524 0.48651 -0.55325 0.21660 0.64568 0.18313 0.73630 0.76073 0.07101 0.46147 0.55480 -0.56267 0.64396 -0.16351 -0.14728 0.55446 0.16415 -0.40492 -0.79424 -0.91031 -0.03559 -0.83701 -0.06772 0.63055 -0.58828 0.10547 0.71453 0.10126 -0.55307 -0.01463 0.15850 0.03397 0.00426 -0.09433 -0.19596 0.37386 -0.14669 -0.01354 0.03013 -0.03617 -0.05222 -0.04397 -0.00789 -0.04346 -0.02603 -0.03369 0.05197 0.11770 0.04202 0.01023 0.00293 0.01868 0.00113 0.00308 0.04168 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 -1.2160 1.6987 -0.2264 2.1013 143.3948 -56.5498 -90.9887 -1.5207 0.9157 0.0564 144.7760 -55.1686 -89.6075 -1.5207 0.9157 0.0564 105.1927 -26.9641 0.8142 -35.8483 270.0609 -1.8081 -3.5145 -1.2965 1.0838 0.0284 -2195.4931 -1386.6203 -534.6528 -77.7350 -19.2311 -16.3243 -15.6374 5.4982 1.9697 -1210.2851 -1397.3367 -351.3071 0.4721 3.0095 -0.8861 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1805999999999 AuxInfo=1/0/N:16,17,18,13,14,15,10,11,9,7,6,12,8,5,4,3,2,1/E:(1,2,3)(4,5,6)(7,8)/CRV:16.4,17.4,18.4/rA:56N4N4N4CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s2s6;s7;s1;s1;s3s9;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6985407 0.1062303 0.0985559 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= 247 247 247 247 247 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 17020 NPrTT= 82302 LenC2= 13855 LenP2D= 41904. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.98D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 245 245 245 245 245 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -756.237357127218 -756.320116847130 -0.082759719912 -756.589547977534 -0.269431130404 -756.601161665579 -0.011613688045 -756.604843153172 -0.003681487593 -756.604875853683 -0.000032700510 -756.604883548977 -0.000007695294 -756.604820706825 0.000062842152 -756.604821109263 -0.000000402437 -756.604821131554 -0.000000022292 -756.604821237110 -0.000000105556 -756.604821239437 -0.000000002326 -756.604821239547 -0.000000000111 -756.604821239532 0.000000000016 -756.604821240 14 7.536362812102e+02 -4.676376057144e+03 1.677907452743e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795878. IVT= 218854 IEndB= 218854 NGot= 2818572288 MDV= 2277263579 LenX= 2277263579 LenY= 2277197602 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.78399018e-01 6.68313469e-01 -8.90850670e-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 54 55 56 7 7 7 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 1 1 1 1 1 1 1 1 -0.021530851 -0.020749238 -0.011916164 -0.003511074 0.029678061 -0.015960595 0.020092741 0.026250891 0.009730607 -0.007711705 0.002271193 0.005279742 0.021282309 0.004457224 -0.002205947 0.003717733 -0.000414357 -0.001284653 0.016310011 0.001904222 0.002013588 0.005426850 -0.022724018 0.010861953 -0.015797275 -0.006280274 -0.000449011 -0.006376001 -0.000673194 0.001001528 0.002801139 -0.004304407 -0.000421512 -0.011726855 -0.005313025 0.000757460 -0.004306639 0.002985731 0.003327609 0.004046452 -0.005852184 0.001685796 -0.006953218 0.000875042 -0.000455806 -0.006333324 -0.003089772 0.000163564 0.006531321 -0.001051274 0.000606002 0.004964493 0.001810792 -0.003401065 0.000782916 -0.001544113 0.005515199 -0.000307373 -0.005055691 -0.000399621 -0.004362080 0.004211818 -0.001059085 -0.000256103 0.000249731 0.005274115 0.004686290 0.007434099 0.001464920 -0.000128960 -0.000430859 -0.007124232 -0.003115940 -0.001958539 -0.006159730 0.000024045 -0.006332062 0.001572882 -0.002126928 0.000334994 0.005184407 -0.004725245 -0.002796971 -0.000210449 0.000666861 0.007234583 -0.002097582 0.003622412 0.002124135 0.006278956 0.001634523 -0.001850824 0.004520326 -0.002413496 -0.003232785 0.000371821 0.002519633 -0.000615298 -0.000010357 -0.000519183 0.002115654 -0.002958489 0.001521011 -0.000956128 -0.001998562 -0.003086445 -0.001607420 -0.001686300 0.000423457 -0.000648363 -0.005025103 0.002286401 -0.004418312 0.001183917 0.002446450 -0.000475511 -0.002444011 -0.002542463 -0.002825443 -0.003547534 -0.002167364 0.002035319 -0.002318500 -0.001918770 0.002668814 -0.000787239 -0.004815301 -0.002116036 -0.000272508 -0.002427465 0.000764723 0.004638603 0.001259398 0.001817810 0.004656805 0.003486921 0.000388604 -0.000888242 -0.000931958 0.003576638 0.000344635 0.003134020 0.001807923 0.000195747 0.003884025 -0.003636695 0.000345482 0.002011020 -0.000309964 -0.004808661 0.002225426 0.002956553 -0.000697177 -0.001152187 0.001837261 -0.004494829 -0.002787319 0.001337853 0.000511489 0.003048541 0.001377597 0.001758089 -0.002234593 0.000036880 0.002354826 0.001429722 -0.003281389 0.003482894 0.029678061 0.006314144 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -756.637272402432 -756.637279985691 -0.000007583259 -756.637279998626 -0.000000012935 -756.637280003125 -0.000000004499 -756.637280005033 -0.000000001907 -756.637280005125 -0.000000000093 -756.637280005115 0.000000000010 -756.637280005 7 7.525277377098e+02 -4.570891108292e+03 1.626626595511e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795878. IVT= 218854 IEndB= 218854 NGot= 2818572288 MDV= 2277263579 LenX= 2277263579 LenY= 2277197602 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.468284 -14.451562 -14.434753 -10.303019 -10.296027 -10.293738 -10.274711 -10.271914 -10.270444 -10.266412 -10.257334 -10.255841 -10.249433 -10.247166 -10.241893 -10.241415 -10.240584 -10.236147 -1.261101 -1.247042 -1.230863 -1.083584 -1.070365 -1.019683 -1.010994 -1.001701 -0.992715 -0.988044 -0.977619 -0.975539 -0.960305 -0.932660 -0.898816 -0.878142 -0.873575 -0.857882 -0.818760 -0.809373 -0.800036 -0.793788 -0.783624 -0.779341 -0.775441 -0.771390 -0.767466 -0.758108 -0.756521 -0.726606 -0.718670 -0.711560 -0.706204 -0.700272 -0.694830 -0.690305 -0.690167 -0.686021 -0.684624 -0.681612 -0.677740 -0.671639 -0.671434 -0.667064 -0.666415 -0.664915 -0.663042 -0.659301 -0.656618 -0.654457 -0.653557 -0.652560 -0.645274 -0.639560 -0.629403 -0.327239 -0.305928 -0.288632 -0.280381 -0.278576 -0.264249 -0.260207 -0.256449 -0.251045 -0.245435 -0.241261 -0.239748 -0.237663 -0.232693 -0.229979 -0.225624 -0.224318 -0.218633 -0.214619 -0.210669 -0.204890 -0.201902 -0.189537 -0.187392 -0.184312 -0.180804 -0.178010 -0.174571 -0.174268 -0.166905 -0.164858 -0.160563 -0.155516 -0.155255 -0.151598 -0.150216 -0.148767 -0.142858 -0.142074 -0.141892 -0.139405 -0.134012 -0.126706 -0.123005 -0.113505 -0.109066 -0.104863 -0.102832 -0.095260 -0.088471 -0.086641 -0.080924 -0.076465 -0.075270 -0.062736 -0.061519 -0.050380 -0.042918 -0.037760 -0.028589 -0.026644 -0.023074 -0.020250 -0.019945 -0.009279 -0.006637 -0.004612 0.003280 0.004402 0.005443 0.006900 0.009734 0.011762 0.019693 0.025656 0.031174 0.033200 0.042619 0.046528 0.053141 0.060628 0.075699 0.078735 0.084014 0.089725 0.094866 0.103273 0.115301 0.123390 0.130257 0.145902 0.147528 0.155420 0.155839 0.173131 0.178488 0.208974 0.224285 0.238847 0.264297 0.321050 0.338444 0.349765 0.385413 0.408768 0.424456 0.461747 0.474432 0.491222 0.500751 0.539168 0.548190 0.552956 0.571520 0.578326 0.608115 0.616009 0.624109 0.629717 0.629791 0.637333 0.648549 0.663942 0.671753 0.677958 0.690569 0.696023 0.706296 0.725652 0.731541 0.733343 0.736154 0.746702 0.753470 0.760149 0.777990 0.786760 0.805169 0.807684 0.816324 0.823417 0.830888 0.835180 0.854012 0.856109 0.873373 0.876634 0.886270 0.889260 0.904464 0.905338 0.914242 0.943698 0.949125 0.960076 0.967562 0.991010 1.009308 1.024893 1.035717 1.059317 1.112259 1.212956 1.255951 1.282606 22.116190 22.154864 22.185398 22.210689 22.221349 22.245123 22.255198 22.259343 22.263284 22.268520 22.273183 22.276347 22.310449 22.315523 22.342688 31.118095 31.132577 31.142597 22.050526 22.050538 22.050497 15.957670 15.957805 15.957765 15.955837 15.957713 15.955616 15.956813 15.955982 15.956016 15.955864 15.957333 15.955989 15.956008 15.957487 15.955896 1.771806 1.787453 1.787223 1.394732 1.400644 1.451185 1.421617 1.459611 1.428405 1.417694 1.428454 1.414598 1.481810 1.486617 1.506547 1.443784 1.381441 1.393281 1.183834 1.143676 1.172234 1.140749 1.171671 1.140960 1.241019 1.295539 1.117622 1.270022 1.132262 1.057310 1.070925 1.119124 1.137062 1.117384 1.126628 1.186517 1.189486 1.224870 1.227969 1.225735 1.114833 1.202627 1.160784 1.172466 1.198479 1.390579 1.296067 1.189037 1.158561 1.171768 1.172200 1.152435 1.382577 1.353116 1.097483 1.983557 1.658778 1.713560 1.362405 1.768692 1.718329 1.377491 1.599045 1.266689 1.537001 1.475231 1.668229 1.559253 1.438059 1.536626 1.719812 1.615920 1.470471 1.249928 1.551452 1.287082 1.298270 1.208388 1.442285 1.255889 1.272772 1.143746 1.235178 1.186952 1.184609 1.188270 1.210154 1.135564 1.131374 1.250211 1.170621 1.180507 1.398747 1.295936 1.194519 1.426733 1.468488 1.485402 1.293767 1.331681 1.336683 1.584607 1.586416 1.626058 1.479671 1.637244 1.569269 1.631839 1.698983 1.474348 1.604560 1.425950 1.280289 1.339524 1.461698 1.350536 1.366753 1.558358 1.455352 1.623079 1.454447 1.650891 1.548939 1.623111 1.426685 1.627098 1.302776 1.359818 1.838275 1.521762 1.844724 1.711712 1.662231 1.677993 1.794221 1.278016 1.326574 0.922079 1.721955 0.848983 1.467299 1.453727 1.678737 1.518555 1.977551 1.562864 1.462083 1.945426 1.764162 2.051633 1.813213 1.687234 1.868613 2.025185 1.917541 2.316165 2.321719 2.325246 2.315359 2.340574 2.344458 2.264236 2.800506 2.888125 2.542460 2.688823 2.679395 2.667919 2.913276 2.956075 3.075735 3.093891 3.004739 3.081860 3.102540 2.883475 2.999372 2.865936 2.942602 2.778856 2.827551 2.612261 2.724468 2.806156 2.687019 2.725571 2.684334 2.681174 2.709167 2.775539 2.649638 2.595728 2.613239 2.604405 2.561329 2.649080 2.556476 2.595122 2.639915 2.662858 2.636811 2.667382 2.679352 2.680155 2.650360 2.624675 2.605427 2.622931 2.583675 2.608956 2.694364 2.720818 2.852045 2.728346 2.868219 3.141195 3.307329 4.360961 4.042793 4.008142 57.395678 57.397874 57.384617 57.398596 57.398680 57.398058 57.401530 57.398144 57.397679 57.402309 57.397640 57.397977 57.392926 57.378716 57.377456 80.068051 80.067680 80.068788 7.525277377098D+02 PT3987.200S 2017-07-16T10:38:27.000+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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.15943 0.83081 0.82895 0.77371 0.99703 1.00667 1.00031 0.16410 0.15149 0.14205 1.15943 0.83085 0.83060 0.75876 1.00876 0.99233 1.00167 0.18004 0.16351 0.16280 1.15943 0.83085 0.83027 0.76132 1.00560 0.99545 1.00160 0.17624 0.16403 0.16150 1.17433 0.81406 0.73232 0.67218 0.74910 0.94090 0.94025 0.04163 0.14506 0.22056 1.17427 0.81408 0.73400 0.64724 0.85651 0.84039 0.96171 0.04130 0.08763 0.26482 1.17413 0.81413 0.71846 0.63848 0.88664 0.89711 0.94029 0.07807 0.09921 0.14284 1.17416 0.81415 0.71603 0.66071 0.85574 0.91712 0.93542 0.02990 0.15346 0.15463 1.17426 0.81412 0.72975 0.66016 0.90842 0.79980 0.94910 0.09374 0.06534 0.22605 1.17417 0.81415 0.71768 0.64946 0.86500 0.90436 0.93668 0.04038 0.13535 0.15489 1.17429 0.81416 0.74165 0.71992 0.96845 0.75013 0.96005 0.17903 0.06895 0.18348 1.17427 0.81418 0.73932 0.72158 0.99816 0.98810 0.69565 0.24486 0.19460 0.02747 1.17429 0.81410 0.73406 0.64445 0.84599 0.84714 0.95996 0.04446 0.10673 0.24672 1.17429 0.81419 0.74042 0.71441 0.98813 1.00243 0.68819 0.17838 0.23429 0.02105 1.17431 0.81417 0.74357 0.71520 0.71746 0.98681 0.96655 0.04063 0.19565 0.17552 1.17428 0.81419 0.74009 0.71201 0.87898 0.83353 0.96642 0.13174 0.12231 0.18654 1.17431 0.81417 0.74288 0.71299 0.73107 0.99462 0.94617 0.05162 0.20190 0.16667 1.17429 0.81419 0.74015 0.71281 0.95981 0.76090 0.95789 0.18778 0.07608 0.18017 1.17429 0.81419 0.74038 0.71335 0.99129 0.99580 0.69151 0.19227 0.22080 0.02427 0.51204 0.19269 0.51111 0.18301 0.51846 0.22274 0.51321 0.18430 0.52404 0.22637 0.52172 0.20270 0.51765 0.23369 0.51727 0.22307 0.51137 0.19356 0.51086 0.18881 0.51895 0.24623 0.51791 0.23124 0.50863 0.20477 0.50683 0.20737 0.50962 0.20895 0.51266 0.22224 0.50863 0.20338 0.50838 0.19509 0.51291 0.19829 0.51246 0.19308 0.51421 0.23701 0.50844 0.20231 0.50546 0.19851 0.50602 0.20987 0.50733 0.20889 0.50773 0.21217 0.50915 0.20686 0.51451 0.24165 0.50556 0.19555 0.50671 0.20929 0.50818 0.21261 0.50851 0.21544 0.50634 0.20078 0.50983 0.21206 0.51331 0.22660 0.50628 0.20204 0.51299 0.22865 0.50918 0.20767 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 55 56 N N N 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 H H H H H H H H -0.054562 -0.088757 -0.086295 -0.430387 -0.421955 -0.389344 -0.411315 -0.420740 -0.392140 -0.560123 -0.598196 -0.417889 -0.555764 -0.529873 -0.560104 -0.536400 -0.564054 -0.558140 0.295276 0.305880 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 54 H 1S 2S 55 H 1S 2S 56 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.15951 0.83078 0.82817 0.80576 0.97912 0.99374 0.99366 0.19589 0.17746 0.15079 1.15948 0.83084 0.82970 0.78431 0.99231 0.98596 0.99920 0.19484 0.17867 0.17334 1.15948 0.83084 0.82998 0.78113 0.99069 0.99096 0.99685 0.19867 0.17777 0.16685 1.17439 0.81407 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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 H H H H H H H H -0.114877 -0.128644 -0.123221 -0.337730 -0.362547 -0.431641 -0.389858 -0.316747 -0.401098 -0.554617 -0.577631 -0.335826 -0.550698 -0.532522 -0.551684 -0.535391 -0.551502 -0.551719 0.280121 0.278997 0.263540 0.275282 0.257168 0.259930 0.244068 0.244265 0.279125 0.274758 0.241298 0.240663 0.278979 0.281651 0.279080 0.267624 0.282315 0.285445 0.273646 0.272546 0.256046 0.278692 0.296178 0.288981 0.278050 0.275621 0.275664 0.256609 0.296054 0.286431 0.274900 0.274254 0.290771 0.274663 0.258985 0.290543 0.259513 0.275497 3.00000 -5.43010167e-01 5.85663493e-01 -2.00474930e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3802 1.4886 -0.0510 2.0306 198.8129 -64.8056 -90.4649 -4.6346 2.2231 2.8889 184.2988 -79.3197 -104.9791 -4.6346 2.2231 2.8889 105.5882 -22.6310 3.3949 -35.2543 288.3581 32.7096 -5.8331 -2.9477 0.0181 -0.8629 -998.7442 -1226.3471 -557.6067 -148.9178 -4.7127 40.2575 -51.6621 -23.7996 -35.4013 -1493.3507 -1678.6921 -319.5390 19.3064 -9.8263 20.8490 0 -756.63728 3.348E-9 9.477E-6 137.0216416,-58.9722825,-78.049359,-3.4456786,1.6527865,2.1478086 C01 [X(C15H38N3)] -0.6240887 0.3568063 0.0754175 @ 0.000030959 0.000028409 -0.000000266 0.000007797 0.000018749 -0.000008465 0.000000042 0.000012258 0.000010463 -0.000009641 0.000003966 0.000024674 -0.000045065 -0.000035484 -0.000004868 0.000023954 0.000001660 -0.000029787 0.000028712 0.000006164 0.000010121 -0.000023339 -0.000010150 0.000016087 -0.000031386 -0.000013207 0.000011126 -0.000020315 -0.000002494 0.000004474 -0.000008827 -0.000005747 0.000011009 0.000015744 -0.000006674 -0.000002052 -0.000005552 0.000000869 0.000008548 0.000006967 -0.000007794 0.000001098 -0.000015349 -0.000013237 -0.000007253 -0.000007766 -0.000009670 0.000002732 0.000010922 -0.000015070 0.000006305 0.000006180 -0.000004073 -0.000012938 0.000001792 0.000002125 -0.000000379 0.000003652 -0.000002816 0.000002005 -0.000000686 0.000003375 -0.000005938 0.000005760 0.000012698 0.000002370 0.000002883 -0.000000151 0.000005474 0.000002702 0.000000170 -0.000002039 -0.000002113 -0.000002497 -0.000001336 -0.000005654 -0.000003931 -0.000004863 -0.000000748 0.000001999 -0.000001612 0.000001995 0.000003586 -0.000007151 0.000002562 0.000003655 -0.000004237 0.000004730 0.000003886 -0.000000228 0.000003730 -0.000003131 0.000003794 -0.000000520 0.000000960 0.000001698 0.000002978 -0.000002489 0.000005721 0.000000184 -0.000002579 -0.000004880 0.000006348 0.000002516 -0.000000022 0.000001986 0.000003862 0.000000133 -0.000003149 0.000001664 0.000001634 -0.000001172 -0.000001166 0.000001010 0.000003212 -0.000002721 -0.000006792 0.000002691 -0.000001436 -0.000006940 0.000001629 -0.000000391 -0.000006802 -0.000003464 0.000004338 -0.000006436 -0.000001096 0.000003639 -0.000005348 -0.000000276 0.000007308 -0.000005235 0.000005290 0.000005722 -0.000004402 0.000004262 0.000003245 -0.000005475 0.000001913 0.000002979 -0.000004277 0.000003786 0.000000492 0.000002078 0.000000977 0.000001019 0.000006443 0.000001401 -0.000001178 0.000003367 -0.000000524 0.000000231 -0.000002380 -0.000003192 0.000000307 -0.000000036 -0.000002574 0.000000362 -0.000003419 0.000000158 0.000000558 0.000003771 -0.000001501 0.000003318 0.000003625 -0.000003991 0.000001993 0.000006097 222.1805999999999 AuxInfo=1/0/N:16,17,18,13,14,15,10,11,9,7,6,12,8,5,4,3,2,1/E:(1,2,3)(4,5,6)(7,8)/CRV:16.4,17.4,18.4/rA:56N4N4N4CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s2s6;s7;s1;s1;s3s9;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000131494 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C15H38N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1805999999999 3 1 AuxInfo=1/0/N:16,17,18,13,14,15,10,11,9,7,6,12,8,5,4,3,2,1/E:(1,2,3)(4,5,6)(7,8)/CRV:16.4,17.4,18.4/rA:56N4N4N4CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s2s6;s7;s1;s1;s3s9;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24605.inp" -scrdir="/scratch/" chk=000131494-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 000131494 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 14 14 14 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 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 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 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 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| 0.000293 0.000072 0.087671 0.023117 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.147979e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1435.0994886603 256 584 256 73 73 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 56 56 56 1.00e+00 60 F C15H38N3(3+) 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 0 0 222.1805999999999 AuxInfo=1/0/N:16,17,18,13,14,15,10,11,9,7,6,12,8,5,4,3,2,1/E:(1,2,3)(4,5,6)(7,8)/CRV:16.4,17.4,18.4/rA:56N4N4N4CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s2s6;s7;s1;s1;s3s9;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6985406 0.1062303 0.0985559 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= 17020 NPrTT= 82302 LenC2= 13855 LenP2D= 41904. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.98D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 244 244 244 244 244 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -756.276069854238 -756.339952390601 -0.063882536363 -756.620425911626 -0.280473521025 -756.633048307206 -0.012622395580 -756.637225772964 -0.004177465758 -756.637271295381 -0.000045522417 -756.637291771696 -0.000020476315 -756.637283841893 0.000007929802 -756.637285540182 -0.000001698289 -756.637285458885 0.000000081297 -756.637285623185 -0.000000164300 -756.637285625493 -0.000000002308 -756.637285625666 -0.000000000173 -756.637285625670 -0.000000000004 -756.637285626 14 7.525275723085e+02 -4.570891002036e+03 1.626626655442e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218782 IEndB= 218782 NGot= 402653184 MDV= 402516835 LenX= 402516835 LenY= 402450858 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 402652364 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= 680000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 169 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 1.44D+02 2.22D+00. AX will form 169 AO Fock derivatives at one time. 169 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 6.94D+00 3.18D-01. 168 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 1.55D-02 7.94D-03. 167 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 1.03D-06 8.06D-05. 37 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 4.77D-11 7.23D-07. 3 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 3.43D-15 4.69D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 713 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.651 1.023 163.561 0.628 -0.029 151.081 273.905 -0.212 260.240 -0.040 0.107 254.631 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6326S 2017-07-16T11:08:48.000+02:00 -14.46829 -14.45156 -14.43475 -10.30301 -10.29603 -10.29374 -10.27472 -10.27192 -10.27044 -10.26641 -10.25734 -10.25584 -10.24943 -10.24718 -10.24189 -10.24142 -10.24059 -10.23614 -1.26110 -1.24704 -1.23086 -1.08358 -1.07037 -1.01968 -1.01099 -1.00170 -0.99272 -0.98804 -0.97762 -0.97553 -0.96030 -0.93265 -0.89882 -0.87814 -0.87358 -0.85788 -0.81876 -0.80937 -0.80004 -0.79379 -0.78363 -0.77934 -0.77544 -0.77139 -0.76746 -0.75811 -0.75652 -0.72660 -0.71867 -0.71156 -0.70620 -0.70027 -0.69483 -0.69031 -0.69017 -0.68602 -0.68462 -0.68161 -0.67774 -0.67164 -0.67143 -0.66706 -0.66641 -0.66491 -0.66304 -0.65930 -0.65662 -0.65445 -0.65356 -0.65255 -0.64528 -0.63956 -0.62941 -0.32724 -0.30594 -0.28863 -0.28038 -0.27857 -0.26425 -0.26021 -0.25645 -0.25106 -0.24544 -0.24126 -0.23975 -0.23767 -0.23269 -0.22998 -0.22562 -0.22432 -0.21864 -0.21462 -0.21067 -0.20489 -0.20190 -0.18954 -0.18740 -0.18432 -0.18081 -0.17801 -0.17457 -0.17428 -0.16690 -0.16486 -0.16056 -0.15551 -0.15524 -0.15159 -0.15021 -0.14875 -0.14286 -0.14208 -0.14188 -0.13940 -0.13401 -0.12670 -0.12300 -0.11351 -0.10906 -0.10486 -0.10283 -0.09526 -0.08847 -0.08664 -0.08092 -0.07646 -0.07528 -0.06273 -0.06152 -0.05038 -0.04292 -0.03777 -0.02859 -0.02664 -0.02307 -0.02025 -0.01994 -0.00928 -0.00664 -0.00462 0.00328 0.00440 0.00544 0.00691 0.00974 0.01177 0.01969 0.02566 0.03117 0.03320 0.04262 0.04653 0.05315 0.06063 0.07569 0.07873 0.08401 0.08973 0.09486 0.10327 0.11531 0.12338 0.13024 0.14591 0.14753 0.15542 0.15584 0.17308 0.17846 0.20896 0.22425 0.23882 0.26430 0.32101 0.33843 0.34973 0.38539 0.40873 0.42446 0.46174 0.47443 0.49122 0.50076 0.53916 0.54817 0.55293 0.57152 0.57834 0.60812 0.61600 0.62411 0.62972 0.62980 0.63734 0.64856 0.66395 0.67175 0.67797 0.69057 0.69603 0.70629 0.72565 0.73154 0.73335 0.73615 0.74670 0.75347 0.76015 0.77799 0.78676 0.80517 0.80768 0.81633 0.82342 0.83089 0.83518 0.85401 0.85611 0.87337 0.87664 0.88627 0.88926 0.90445 0.90534 0.91424 0.94370 0.94913 0.96008 0.96756 0.99100 1.00931 1.02489 1.03572 1.05932 1.11227 1.21294 1.25595 1.28259 22.11619 22.15486 22.18540 22.21069 22.22135 22.24512 22.25519 22.25934 22.26328 22.26852 22.27319 22.27635 22.31044 22.31552 22.34268 31.11809 31.13257 31.14260 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 55 56 N N N 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 H H H H H H H H -0.115184 -0.128762 -0.123460 -0.337254 -0.362321 -0.431915 -0.390135 -0.316564 -0.401335 -0.554723 -0.577649 -0.335383 -0.550632 -0.532445 -0.551719 -0.535204 -0.551383 -0.551727 0.280017 0.278912 0.263512 0.275275 0.257193 0.259977 0.244145 0.244319 0.279096 0.274713 0.241321 0.240699 0.278992 0.281673 0.279149 0.267654 0.282348 0.285465 0.273568 0.272490 0.256037 0.278690 0.296175 0.288960 0.278044 0.275598 0.275682 0.256646 0.296046 0.286400 0.274860 0.274217 0.290761 0.274631 0.258951 0.290548 0.259524 0.275505 3.00000 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 N N N C C C C C C C C C C C C C C C -0.115184 -0.128762 -0.123460 0.221675 0.176466 0.085255 0.098330 0.237245 0.080685 0.285091 0.257819 0.210675 0.280270 0.310157 0.276656 0.300272 0.272960 0.273850 3.00000 -6.28638160e-01 -3.55049580e-01 -3.88385253e-02 2.11650806e+02 1.02266970e+00 1.63560970e+02 6.28127122e-01 -2.90408842e-02 1.51080867e+02 -12.4347 -6.5093 -0.0674 -0.0007 0.0003 5.4551 8.5052 12.6445 29.3000 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.6805 12.0984 29.2843 43.1293 58.5165 71.5949 88.2805 97.1544 106.4183 110.1781 135.6168 164.4034 178.1654 189.1793 193.4004 221.3502 241.8800 254.9666 257.0453 260.2195 267.8021 270.2851 281.3634 310.9542 336.9413 337.9132 340.5529 367.5587 373.3414 390.3911 425.1848 428.0130 428.6546 432.8152 452.4746 478.6895 502.3463 524.9181 558.0565 705.8285 726.2719 744.1793 749.1012 760.9745 787.1273 833.0297 851.3143 871.6637 882.3051 895.8121 909.5795 924.5386 926.6969 929.1775 939.6909 963.4531 1023.8274 1028.4092 1033.1346 1040.8392 1042.2364 1044.1633 1059.1601 1061.6362 1073.3345 1088.5254 1097.2619 1110.9203 1118.0703 1135.0498 1153.2302 1174.8779 1198.4332 1203.2427 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