Gaussian 09 GINC-KIMIK2032 CBGUSER 000086126 EM64L-G09RevD.01 13-Jun-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 268.17949999999985 0 1 AuxInfo=1/0/N:19,14,15,13,12,8,9,16,7,18,17,11,10,6,5,21,20,4,3,2,1/E:(2,3)(6,7)/CRV:16.3,17.3,18.1,19.1/rA:53OOO1O1CCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s5;s1s5;s2s6;s7;s6;s8;s9;;s16;s16;s12;s1s3s17;s2s4s18;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5585.inp" -scrdir="/scratch/" chk=000086126.chk nprocshared=4 mem=7GB #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 000086126 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 16 16 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 1 1 2 2 3 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 17 17 17 18 18 18 19 19 19 10 20 11 21 20 21 8 9 10 22 7 11 13 23 12 24 25 14 26 27 15 28 29 30 31 32 33 19 34 35 36 37 38 39 40 41 42 43 44 17 18 45 46 20 47 48 21 49 50 51 52 53 1.4313 1.3663 1.4313 1.3662 1.2232 1.2233 1.5452 1.5412 1.5373 1.0994 1.5423 1.5345 1.5332 1.0978 1.5303 1.0975 1.0977 1.5224 1.0971 1.0964 1.5219 1.0976 1.096 1.0972 1.0964 1.0966 1.0951 1.5214 1.0949 1.0959 1.0954 1.0954 1.095 1.0951 1.0935 1.0936 1.0944 1.0948 1.0938 1.5272 1.5273 1.0969 1.0965 1.5117 1.0956 1.0962 1.5116 1.0961 1.0956 1.0946 1.0945 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 8 8 8 9 9 10 7 7 7 11 11 13 6 6 6 12 12 24 5 5 5 14 14 26 5 5 5 15 15 28 1 1 1 5 5 30 2 2 2 6 6 32 7 7 7 19 19 34 6 6 6 36 36 37 8 8 8 39 39 40 9 9 9 42 42 43 17 17 17 18 18 45 16 16 16 20 20 47 16 16 16 21 21 49 12 12 12 51 51 52 1 1 3 2 2 4 1 2 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 19 19 19 19 19 19 20 20 20 21 21 21 20 21 9 10 22 10 22 22 11 13 23 13 23 23 12 24 25 24 25 25 14 26 27 26 27 27 15 28 29 28 29 29 5 30 31 30 31 31 6 32 33 32 33 33 19 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 18 45 46 45 46 46 20 47 48 47 48 48 21 49 50 49 50 50 51 52 53 52 53 53 3 17 17 4 18 18 115.498 115.4935 114.114 112.4057 105.7629 109.3721 108.0068 106.7675 113.4435 109.2127 108.2161 110.2494 107.7471 107.792 113.4489 109.8506 108.8011 109.2288 108.8212 106.4462 115.1583 109.4493 109.3374 108.523 108.5679 105.3481 113.8563 108.7173 110.6621 107.7153 109.3762 106.185 110.2594 108.657 109.3167 109.4984 110.6345 108.4281 110.8346 107.3283 112.1125 109.3988 109.9029 107.132 111.3693 110.5335 109.9259 108.1184 109.2671 107.5266 111.7063 110.6227 110.8174 107.7876 108.1329 107.6189 109.7928 111.6392 111.5625 107.4901 107.5512 108.6357 111.0546 110.0326 111.5223 108.0127 108.5524 107.533 111.3762 109.4131 110.4036 109.0692 110.1629 106.2733 112.0015 112.081 110.0004 107.5707 107.741 107.2276 112.004 110.2445 110.7343 108.2587 108.3046 107.1309 111.0303 110.2683 110.9789 108.0836 108.2916 108.0815 125.901 108.8675 125.2315 125.902 108.8636 125.2344 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 10 10 21 21 21 11 11 9 9 9 10 10 10 22 22 22 8 8 8 10 10 10 22 22 22 8 8 8 9 9 9 22 22 22 11 11 11 13 13 13 23 23 23 7 7 7 13 13 13 23 23 23 7 7 7 11 11 11 23 23 23 6 6 6 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 7 7 7 34 34 34 35 35 35 18 18 18 45 45 45 46 46 46 17 17 17 45 45 45 46 46 46 16 16 47 47 48 48 16 16 49 49 50 50 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 10 10 10 20 20 11 11 11 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 5 30 31 3 17 6 32 33 4 18 14 26 27 14 26 27 14 26 27 15 28 29 15 28 29 15 28 29 1 30 31 1 30 31 1 30 31 12 24 25 12 24 25 12 24 25 2 32 33 2 32 33 2 32 33 36 37 38 36 37 38 36 37 38 19 34 35 19 34 35 19 34 35 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 51 52 53 51 52 53 51 52 53 20 47 48 20 47 48 20 47 48 21 49 50 21 49 50 21 49 50 1 3 1 3 1 3 2 4 2 4 2 4 -179.9951 -59.9851 58.1728 -0.0027 -179.9282 149.9975 -90.5954 26.7821 0.0124 -179.9402 60.0039 -177.4436 -62.5204 -65.2806 57.272 172.1952 178.5763 -58.8712 56.052 59.9981 -179.9273 -63.6761 -173.1283 -53.0538 63.1975 -57.2894 62.7851 179.0363 -53.2223 -172.7233 67.8263 178.9421 59.4411 -60.0093 62.3157 -57.1853 -176.6357 -59.5999 62.9652 179.1249 176.9908 -60.4441 55.7156 59.9037 -177.5311 -61.3714 -62.8562 178.9879 61.6245 59.9833 -58.1726 -175.536 177.3726 59.2166 -58.1467 60.2021 -59.8723 -179.1525 -65.0815 174.8441 55.564 177.5571 57.4827 -61.7975 -176.5646 63.2269 -55.3171 60.527 -59.6816 -178.2255 -55.3007 -175.5092 65.9468 179.2947 -61.6012 60.1627 56.2476 175.3518 -62.8844 -57.7699 61.3343 -176.9019 54.1284 173.6695 -67.0899 -66.5092 53.0319 172.2726 178.4967 -61.9622 57.2784 60.3603 -179.872 -60.1401 -178.0168 -58.249 61.4829 -61.2709 58.4968 178.2287 178.2035 -60.7804 58.4143 57.5439 178.5601 -62.2452 -59.077 61.9391 -178.8662 61.8023 -58.8091 -177.1884 -177.3366 62.0521 -56.3272 -61.0554 178.3333 59.954 58.9413 -120.9849 -64.6478 115.4261 -179.9556 0.1182 58.954 -120.999 -179.2887 0.7583 -63.4498 116.5972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 290 318 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= 18145 NPrTT= 89790 LenC2= 16142 LenP2D= 49366. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 2.25D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 47 out of a maximum of 290 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00171 0.00226 0.00272 0.00304 0.00327 0.00332 0.00378 0.00407 0.00450 0.00467 0.00490 0.00573 0.00704 0.00790 0.01334 0.02730 0.03229 0.03320 0.03414 0.03471 0.03601 0.03665 0.03688 0.04039 0.04249 0.04403 0.04486 0.04634 0.04727 0.04778 0.04793 0.04847 0.04915 0.04934 0.04951 0.05020 0.05184 0.05272 0.05393 0.05467 0.05472 0.05520 0.05542 0.05580 0.05597 0.05647 0.05675 0.05727 0.06087 0.06443 0.07798 0.08258 0.08395 0.08557 0.08790 0.08938 0.09076 0.09141 0.11215 0.11690 0.12205 0.12318 0.12395 0.12523 0.12585 0.13096 0.13245 0.14014 0.14118 0.15859 0.15955 0.15981 0.15997 0.16007 0.16013 0.16015 0.16032 0.16057 0.16067 0.16180 0.16280 0.16885 0.17535 0.19081 0.19581 0.20646 0.21749 0.22103 0.22241 0.22521 0.22848 0.23714 0.24127 0.24751 0.25277 0.25319 0.26937 0.27342 0.28190 0.28417 0.28693 0.28930 0.29220 0.29872 0.30018 0.30103 0.30389 0.30392 0.30987 0.31378 0.31932 0.33417 0.33758 0.33815 0.33887 0.33927 0.33950 0.33985 0.34017 0.34039 0.34067 0.34088 0.34102 0.34128 0.34139 0.34145 0.34173 0.34193 0.34207 0.34222 0.34227 0.34239 0.34255 0.34270 0.34274 0.34286 0.34302 0.34320 0.34408 0.34450 0.34500 0.34830 0.35827 0.36946 0.38589 0.42181 0.42857 0.46045 0.53125 0.53511 0.89241 0.94350 RFO step: Lambda=-1.89989098D-08. 1 2 0.00061797 0.00000043 0.00000007 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 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 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 2.82695 2.64224 2.82918 2.64310 2.36940 2.36949 2.93801 2.93985 2.91408 2.10004 2.93325 2.91358 2.92398 2.10345 2.92362 2.09751 2.09691 2.92201 2.09406 2.09250 2.91801 2.09670 2.09493 2.08607 2.08728 2.08670 2.08517 2.92031 2.09228 2.09738 2.08769 2.08865 2.09057 2.08915 2.08957 2.08743 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1.89002 1.90720 1.90741 1.84343 1.98781 1.89478 1.91431 1.90013 1.90935 1.85250 1.92279 1.83028 1.89520 1.93384 1.95859 1.91849 1.92153 1.83151 1.89126 1.93231 1.96477 1.91735 1.95848 1.92159 1.90461 1.90482 1.91074 1.86104 1.93042 1.93392 1.94473 1.88845 1.88037 1.88385 1.92379 1.95105 1.94765 1.87356 1.87268 1.89185 1.93876 1.93472 1.94738 1.88123 1.88115 1.87782 1.96355 1.90487 1.91979 1.90566 1.90282 1.86448 1.94999 1.95661 1.91183 1.90464 1.88263 1.85429 1.94854 1.92622 1.90127 1.88180 1.90369 1.90168 1.93688 1.94199 1.93941 1.88210 1.87963 1.88121 2.15973 1.93022 2.19323 2.15990 1.92411 2.19876 1.99794 -2.20360 -0.15345 0.00818 -3.13637 2.08795 -2.11533 -0.06773 0.02334 -3.08880 1.01514 -3.12214 -1.13134 -1.14416 1.00175 2.99254 3.08869 -1.04858 0.94221 1.01633 3.13621 -1.12996 -3.06825 -0.94838 1.06864 -1.05364 1.06623 3.08325 -1.08584 -3.10325 1.02810 2.98467 0.96725 -1.18458 0.96519 -1.05223 3.07913 -1.06797 1.09289 3.09255 3.01671 -1.10562 0.89404 0.94739 3.10825 -1.17528 -1.11999 -3.13726 0.99222 1.07971 -0.93756 -3.09126 3.11883 1.10156 -1.05214 1.11790 -0.97629 -3.07416 -1.09869 3.09031 0.99244 -3.10171 1.08728 -1.01059 -3.05180 1.10609 -0.93086 1.07518 -1.05012 -3.08707 -0.93612 -3.06142 1.18482 -3.12900 -1.04675 1.07521 1.01758 3.09984 -1.06139 -0.99173 1.09053 -3.07070 0.97587 3.06700 -1.12363 -1.14102 0.95011 3.04265 3.12488 -1.06718 1.02537 1.05137 -3.13600 -1.03961 -3.09697 -1.00115 1.09524 -1.06606 1.02976 3.12615 3.13492 -1.00397 1.04989 1.01689 -3.12200 -1.06813 -1.02334 1.12095 -3.10836 1.09867 -0.99395 -3.08109 -3.06694 1.12363 -0.96351 -1.03587 -3.12849 1.06756 2.55322 -0.59141 0.37960 -2.76502 -1.62779 1.51077 1.32217 -1.78915 -2.84244 0.32942 -0.77984 2.39202 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.002477 0.000618 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.100060e-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 1 1 2 2 3 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 17 17 17 18 18 18 19 19 19 10 20 11 21 20 21 8 9 10 22 7 11 13 23 12 24 25 14 26 27 15 28 29 30 31 32 33 19 34 35 36 37 38 39 40 41 42 43 44 17 18 45 46 20 47 48 21 49 50 51 52 53 1.496 1.3982 1.4971 1.3987 1.2538 1.2539 1.5547 1.5557 1.5421 1.1113 1.5522 1.5418 1.5473 1.1131 1.5471 1.11 1.1096 1.5463 1.1081 1.1073 1.5441 1.1095 1.1086 1.1039 1.1045 1.1042 1.1034 1.5454 1.1072 1.1099 1.1048 1.1053 1.1063 1.1055 1.1058 1.1046 1.1065 1.1053 1.1047 1.5458 1.5538 1.1044 1.1057 1.5196 1.1029 1.1089 1.5204 1.1037 1.104 1.1074 1.1055 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 8 8 8 9 9 10 7 7 7 11 11 13 6 6 6 12 12 24 5 5 5 14 14 26 5 5 5 15 15 28 1 1 1 5 5 30 2 2 2 6 6 32 7 7 7 19 19 34 6 6 6 36 36 37 8 8 8 39 39 40 9 9 9 42 42 43 17 17 17 18 18 45 16 16 16 20 20 47 16 16 16 21 21 49 12 12 12 51 51 52 1 1 3 2 2 4 1 2 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 19 19 19 19 19 19 20 20 20 21 21 21 20 21 9 10 22 10 22 22 11 13 23 13 23 23 12 24 25 24 25 25 14 26 27 26 27 27 15 28 29 28 29 29 5 30 31 30 31 31 6 32 33 32 33 33 19 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 18 45 46 45 46 46 20 47 48 47 48 48 21 49 50 49 50 50 51 52 53 52 53 53 3 17 17 4 18 18 118.0397 118.1438 113.8922 112.5099 107.1765 108.2915 107.5348 107.1052 113.0606 111.2993 107.7336 111.1718 104.9275 108.28 115.3599 109.0782 107.8821 109.585 108.6242 105.8799 115.6314 108.2704 108.2881 109.2745 109.2851 105.6214 113.8938 108.5616 109.6826 108.8689 109.3981 106.1401 110.1709 104.8634 108.5893 110.7984 112.2206 109.9196 110.0967 104.9406 108.3607 110.7123 112.5723 109.8545 112.2127 110.0985 109.1271 109.137 109.4764 106.631 110.6046 110.8059 111.4254 108.1995 107.7375 107.9367 110.2248 111.787 111.5911 107.3485 107.2936 108.3976 111.0827 110.8508 111.5765 107.7867 107.7821 107.5914 112.5014 109.1386 109.9979 109.1856 109.0283 106.8248 111.7311 112.1052 109.5384 109.1285 107.862 106.2433 111.6512 110.3666 108.9378 107.8165 109.0672 108.9535 110.9753 111.268 111.121 107.8357 107.6936 107.7856 123.7429 110.5939 125.663 123.753 110.2447 125.9786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 10 10 21 21 21 11 11 9 9 9 10 10 10 22 22 22 8 8 8 10 10 10 22 22 22 8 8 8 9 9 9 22 22 22 11 11 11 13 13 13 23 23 23 7 7 7 13 13 13 23 23 23 7 7 7 11 11 11 23 23 23 6 6 6 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 7 7 7 34 34 34 35 35 35 18 18 18 45 45 45 46 46 46 17 17 17 45 45 45 46 46 46 16 16 47 47 48 48 16 16 49 49 50 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 10 10 10 20 20 11 11 11 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 5 30 31 3 17 6 32 33 4 18 14 26 27 14 26 27 14 26 27 15 28 29 15 28 29 15 28 29 1 30 31 1 30 31 1 30 31 12 24 25 12 24 25 12 24 25 2 32 33 2 32 33 2 32 33 36 37 38 36 37 38 36 37 38 19 34 35 19 34 35 19 34 35 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 51 52 53 51 52 53 51 52 53 20 47 48 20 47 48 20 47 48 21 49 50 21 49 50 21 49 50 1 3 1 3 1 3 2 4 2 4 2 114.4617 -126.272 -8.8101 0.4472 -179.7295 119.6181 -121.2111 -3.8928 1.341 -176.9807 58.1582 -178.8881 -64.8233 -65.563 57.3907 171.4555 176.9632 -60.0832 53.9816 58.2342 179.6931 -64.7408 -175.7906 -54.3317 61.2344 -60.3662 61.0927 176.6588 -62.2215 -177.807 58.9046 170.999 55.4136 -67.8749 55.2946 -60.2908 176.4207 -61.1883 62.6214 177.1917 172.8471 -63.3432 51.2271 54.284 178.0938 -67.3359 -64.1531 -179.738 56.8673 61.8797 -53.7052 -177.0999 178.7111 63.1262 -60.2685 64.0583 -55.929 -176.1286 -62.9443 177.0683 56.8687 -177.7072 62.3055 -57.8941 -174.8526 63.3787 -53.3316 61.6045 -60.1643 -176.8745 -53.6333 -175.402 67.8877 -179.264 -59.9575 61.6246 58.3142 177.6207 -60.7972 -56.8103 62.4962 -175.9217 55.9123 175.7251 -64.381 -65.3758 54.437 174.3309 179.0424 -61.1448 58.7491 60.2377 -179.6814 -59.566 -177.4461 -57.3652 62.7503 -61.0831 58.9978 179.1133 179.6346 -57.5024 60.175 58.2839 -178.8532 -61.1758 -58.6097 64.2533 -178.0693 62.987 -56.9146 -176.4962 -175.6891 64.4093 -55.1723 -59.3179 -179.2195 61.1989 146.3005 -33.8803 21.7583 -158.4225 -93.255 86.5641 75.7293 -102.5464 -162.8792 18.8452 -44.7118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.17949999999985 AuxInfo=1/0/N:19,14,15,13,12,8,9,16,7,18,17,11,10,6,5,21,20,4,3,2,1/E:(2,3)(6,7)/CRV:16.3,17.3,18.1,19.1/rA:53OOO1O1CCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s5;s1s5;s2s6;s7;s6;s8;s9;;s16;s16;s12;s1s3s17;s2s4s18;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3436256 0.1809566 0.1540701 -10.02445 -9.94593 -9.94391 -9.90842 -9.90614 -9.90571 -9.90410 -9.90353 -9.89337 -9.88632 -9.88469 -9.88315 -9.88199 -9.87851 -9.87705 -9.87539 -1.03151 -1.03077 -0.95092 -0.95014 -0.75847 -0.75038 -0.74046 -0.70125 -0.68864 -0.68058 -0.65850 -0.63263 -0.60930 -0.59545 -0.57033 -0.56236 -0.53899 -0.52840 -0.51227 -0.49307 -0.48776 -0.46440 -0.45424 -0.44658 -0.44065 -0.42839 -0.42273 -0.41340 -0.40917 -0.40282 -0.39731 -0.38866 -0.38577 -0.37871 -0.37271 -0.36511 -0.36247 -0.35710 -0.35184 -0.34577 -0.34453 -0.33535 -0.32799 -0.32660 -0.32315 -0.31578 -0.31413 -0.30856 -0.30725 -0.30294 -0.30169 -0.29754 -0.28218 -0.27921 -0.27789 -0.27705 -0.27356 -0.26906 -0.25820 -0.25601 -0.22823 -0.22586 -0.04544 -0.03068 0.04297 0.05982 0.06649 0.07630 0.07827 0.08622 0.08994 0.09679 0.11032 0.11285 0.12005 0.12167 0.12933 0.13159 0.13501 0.13859 0.14249 0.14693 0.15099 0.15539 0.15614 0.15804 0.16170 0.16310 0.16455 0.16589 0.17007 0.17428 0.17515 0.17683 0.17951 0.18404 0.18739 0.19029 0.19623 0.19882 0.20162 0.20357 0.20725 0.20972 0.21944 0.22081 0.22211 0.22724 0.23091 0.23719 0.24204 0.24810 0.25058 0.25852 0.25978 0.26559 0.26883 0.27689 0.28108 0.28862 0.29075 0.30067 0.30474 0.31077 0.31620 0.32057 0.32688 0.32966 0.33532 0.34339 0.34482 0.34985 0.35587 0.36593 0.37467 0.38001 0.38731 0.39027 0.40264 0.41079 0.42419 0.42663 0.42856 0.43509 0.44111 0.44353 0.45050 0.46038 0.46645 0.47178 0.48480 0.49738 0.50105 0.50323 0.51442 0.51868 0.52746 0.53903 0.54188 0.54931 0.55915 0.56478 0.58505 0.59052 0.59927 0.61805 0.64104 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0.02121 0.54657 -0.29198 -0.17374 -0.14482 0.13302 0.08259 0.27378 -0.55142 0.38275 0.19012 0.15867 0.68151 0.23403 -0.14036 0.12238 0.09807 -0.17781 0.27819 0.34978 -0.35095 -1.11529 -1.01503 0.28414 -0.28790 0.10389 -0.10764 0.24558 -0.45504 0.30673 -0.99181 1.42039 0.63161 0.59981 0.66399 -0.32597 -0.25221 -0.22736 -0.31814 0.22271 0.07409 -0.07680 0.13416 0.09134 -0.15196 -0.07348 -0.10602 0.21116 -0.03917 0.52456 -0.00408 -0.00095 -0.01340 -0.04870 -0.08808 -0.01749 -0.04255 0.02413 0.03892 0.11151 -0.00998 -0.03445 -0.00896 0.02675 0.06176 0.03525 -0.02790 0.00733 0.00893 0.00361 0.04338 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 1 1.4844 3.1300 -1.9725 3.9863 -135.3378 -135.1874 -131.7172 -0.6163 3.1117 9.0197 -1.2570 -1.1066 2.3636 -0.6163 3.1117 9.0197 50.8931 3.3944 3.7759 -47.6732 27.6534 -21.0586 -18.9660 -7.4060 -24.2544 0.1913 -6455.8103 -2859.7189 -1547.8701 -186.6319 162.0070 55.6295 80.1471 36.8020 -7.6154 -1519.7829 -1294.8272 -750.6849 34.9909 -9.4928 16.7999 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.17949999999985 AuxInfo=1/0/N:19,14,15,13,12,8,9,16,7,18,17,11,10,6,5,21,20,4,3,2,1/E:(2,3)(6,7)/CRV:16.3,17.3,18.1,19.1/rA:53OOO1O1CCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s5;s1s5;s2s6;s7;s6;s8;s9;;s16;s16;s12;s1s3s17;s2s4s18;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3787458 0.1645524 0.1405879 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= 264 264 264 264 264 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 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 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= 18145 NPrTT= 89790 LenC2= 15980 LenP2D= 48699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 2.77D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 263 265 266 266 266 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -966.025687352825 -966.240953004000 -0.215265651174 -966.413601783559 -0.172648779559 -965.090792801843 1.322808981716 -966.507225408051 -1.416432606208 -966.636571097347 -0.129345689296 -966.646501376340 -0.009930278993 -966.646818030785 -0.000316654444 -966.646851413209 -0.000033382424 -966.647155203578 -0.000303790369 -966.647153024114 0.000002179464 -966.647156168497 -0.000003144383 -966.647156179073 -0.000000010577 -966.647156231706 -0.000000052632 -966.647156234025 -0.000000002319 -966.647156234376 -0.000000000351 -966.647156234440 -0.000000000064 -966.647156234 17 9.630488951002e+02 -5.982522477918e+03 2.188478363879e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367122. IVT= 247172 IEndB= 247172 NGot= 939524096 MDV= 229555275 LenX= 229555275 LenY= 229479758 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.83991278e-01 1.23143764e+00 -7.76027608e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 8 8 8 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 1 1 -0.009424384 0.013836864 -0.007582257 0.012548660 0.001629924 -0.005908799 0.028133878 -0.027622049 0.017640343 -0.031493104 0.000957508 0.029319672 -0.007011145 -0.001731759 -0.002670787 0.011663456 -0.006027226 -0.009785841 -0.009293458 -0.002077017 0.002595875 -0.000370505 0.001221981 0.001659107 -0.004040390 -0.001934252 0.003198854 0.029503144 0.011503432 0.000671509 -0.010226485 0.035532021 0.010520715 0.004952637 -0.000379618 -0.002042514 -0.000952152 0.004257919 -0.002789998 0.000577218 -0.000921828 -0.003611874 0.003026541 0.001561417 -0.002087324 0.002720737 0.003116974 -0.006258634 0.003018735 -0.006892580 0.005416524 -0.004605182 -0.005026104 -0.000814954 0.000511103 -0.000586017 0.006045210 -0.041342965 0.008970895 -0.010971175 0.023933368 -0.025566267 -0.025612553 -0.002311718 0.005603809 0.005789440 -0.006664150 0.003821341 0.004185799 0.003141267 -0.005435176 -0.003415186 0.003893426 0.006009233 -0.000820560 -0.006583919 -0.000741202 0.002541871 0.002089228 0.007287170 -0.000029505 0.000640310 -0.003336176 0.007363856 0.002695597 -0.006288878 -0.004000895 0.003391544 -0.002619227 0.005819891 0.003668948 -0.006093396 -0.001331147 -0.006065916 0.002748469 -0.003765516 -0.001839946 -0.006482346 0.004453652 -0.006729937 -0.005467761 -0.000185236 -0.006022580 0.005527633 0.002367798 0.002157934 -0.005255953 -0.001636010 0.004330414 0.005369749 -0.000136249 -0.004944185 0.001474155 -0.005981329 -0.001567222 0.000148854 -0.006750723 0.007691057 -0.000912818 -0.000710521 -0.000582677 -0.007687160 0.000460766 -0.003424650 0.006083649 0.002759603 0.006736400 0.002001721 0.001384747 -0.000589413 0.002997930 -0.006751142 0.002301023 -0.005866245 -0.002846048 0.000749873 0.004483989 -0.000373550 -0.004728682 0.006749829 0.001049047 -0.001536939 -0.004154874 0.002452087 -0.003074514 -0.003605537 0.002560371 0.000636467 0.001201423 -0.007190208 0.005305616 0.005571998 0.000446712 0.000649322 -0.001601012 0.007819707 0.004758313 -0.005357407 -0.002462623 0.041342965 0.009063376 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -966.665577544148 -966.665588377996 -0.000010833848 -966.665588295676 0.000000082320 -966.665588416060 -0.000000120384 -966.665588427871 -0.000000011810 -966.665588430752 -0.000000002882 -966.665588430996 -0.000000000243 -966.665588431029 -0.000000000033 -966.665588431 8 9.617152983488e+02 -5.930082287504e+03 2.163397804350e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367122. IVT= 247172 IEndB= 247172 NGot= 939524096 MDV= 229555275 LenX= 229555275 LenY= 229479758 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= 37675 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.803771 -18.802758 -18.760363 -18.759920 -10.028388 -10.028252 -9.948462 -9.947319 -9.916122 -9.914218 -9.911524 -9.910101 -9.905541 -9.897055 -9.889371 -9.889055 -9.885367 -9.884693 -9.882767 -9.874742 -9.874482 -1.003513 -1.003194 -0.928237 -0.927975 -0.748322 -0.742244 -0.734354 -0.690794 -0.680666 -0.670425 -0.652928 -0.627585 -0.605183 -0.593049 -0.565335 -0.555201 -0.533328 -0.519928 -0.500365 -0.486671 -0.479495 -0.458867 -0.448316 -0.435228 -0.429695 -0.424440 -0.418899 -0.409960 -0.402597 -0.393722 -0.389718 -0.382165 -0.378812 -0.376245 -0.368248 -0.358520 -0.356398 -0.355831 -0.344377 -0.342562 -0.337409 -0.328997 -0.324442 -0.321158 -0.319964 -0.315338 -0.311012 -0.307112 -0.303682 -0.300223 -0.295398 -0.290527 -0.280805 -0.278245 -0.275981 -0.273170 -0.272804 -0.269937 -0.250927 -0.249945 -0.228714 -0.226740 -0.048061 -0.045660 0.037290 0.049086 0.066850 0.075053 0.077935 0.086444 0.089927 0.097302 0.102698 0.107512 0.118893 0.119678 0.122196 0.127327 0.129896 0.132066 0.139343 0.141074 0.145142 0.147842 0.151979 0.153061 0.157892 0.160533 0.161877 0.163453 0.166757 0.170854 0.172532 0.173736 0.177402 0.179249 0.182417 0.185843 0.190625 0.192428 0.198077 0.199728 0.201675 0.207053 0.212575 0.218496 0.220901 0.223395 0.229970 0.235707 0.238058 0.242497 0.246131 0.248422 0.253364 0.261149 0.270944 0.278420 0.283232 0.288427 0.293318 0.299321 0.302640 0.307484 0.314255 0.319193 0.322067 0.328725 0.333164 0.338063 0.342704 0.350435 0.351880 0.369435 0.374655 0.383459 0.389644 0.393100 0.395920 0.402949 0.412161 0.418649 0.422642 0.426791 0.436437 0.440106 0.449905 0.456780 0.463204 0.464618 0.479121 0.489957 0.494153 0.497454 0.500860 0.504119 0.512966 0.532272 0.542157 0.551462 0.552644 0.577977 0.582566 0.588629 0.615973 0.629343 0.648102 0.662866 0.689927 0.711203 0.743138 0.755834 0.776000 0.801224 0.824988 0.845957 0.853864 0.859291 0.867957 0.873949 0.882134 0.900201 0.901825 0.914862 0.923776 0.954417 0.969681 0.977791 0.984047 0.998359 1.005288 1.017190 1.027420 1.041978 1.053706 1.057648 1.062948 1.066792 1.073980 1.097485 1.103579 1.107860 1.117273 1.120206 1.121774 1.139348 1.146145 1.147418 1.156500 1.165573 1.171226 1.173403 1.198842 1.207026 1.219449 1.232541 1.247823 1.258161 1.262768 1.284319 1.304391 1.317962 1.342056 1.370877 1.388908 1.432189 1.462761 1.469543 1.692571 1.713934 1.749301 1.776477 22.373952 22.433147 22.472167 22.476314 22.565823 22.573099 22.583058 22.593589 22.623863 22.640718 22.648265 22.651561 22.663384 22.669281 22.671222 22.680936 22.691242 41.515339 41.521126 41.544059 41.558203 29.115585 29.115856 29.116917 29.116942 15.957260 15.957281 15.958301 15.957998 15.955910 15.955414 15.958281 15.958971 15.958644 15.958459 15.958345 15.957792 15.957559 15.958495 15.956891 15.957442 15.957351 2.486737 2.488331 2.810889 2.811528 1.412437 1.388397 1.391100 1.485677 1.453647 1.382943 1.519479 1.545503 1.380301 1.538831 1.437135 1.375997 1.504155 1.365246 1.732737 1.332516 1.518964 1.219021 1.246962 1.083347 1.147866 1.470247 1.242072 1.164082 1.993078 1.263529 1.122795 1.297095 1.555299 1.170912 1.246552 1.180779 1.355087 1.070989 1.298566 1.142587 1.301107 1.414175 1.081377 1.349314 1.140516 1.416513 1.403535 1.304809 1.200116 1.364229 1.745428 1.661663 1.306735 1.426788 1.185428 1.346248 1.228185 1.379967 2.217077 2.207010 2.400879 2.397442 2.275686 2.265211 1.636810 2.051175 1.365649 1.013982 1.297231 1.004634 1.098771 1.269972 1.206789 1.067459 1.179319 1.153768 1.237431 1.205046 1.468484 1.130291 1.214694 1.257540 1.203435 1.246729 1.160118 1.251034 1.365349 1.114481 1.225811 1.190436 1.214676 1.112912 1.255029 1.047006 1.286695 1.114540 1.166991 1.269012 1.166373 1.221120 1.261501 1.430317 1.478467 1.406892 1.458279 1.395543 1.432601 1.495142 1.459141 1.581969 1.490042 1.325741 1.371162 1.540910 1.338491 1.405013 1.352027 1.529399 1.603951 1.541719 1.440329 1.387499 1.557617 1.701158 1.690714 1.471289 1.489010 1.615127 1.650252 1.641355 1.686078 1.757571 1.754971 1.772236 1.837009 2.033054 2.048230 2.044962 2.193847 2.161846 2.112446 2.294556 2.012886 2.313666 1.988925 2.173779 2.229946 2.182464 1.865724 1.768707 2.436448 2.422533 2.278082 2.603282 2.736625 2.352588 2.227647 2.009135 1.827427 1.793589 1.771677 1.874556 1.840652 1.907215 1.952893 1.877858 2.131944 2.162294 2.306469 2.365267 2.446951 2.636923 2.599263 2.685003 2.561959 2.765476 2.826320 2.738985 2.805678 2.798410 2.928887 2.932900 2.906758 2.902685 2.717700 2.975810 3.107487 3.039202 2.952474 2.971149 2.857419 2.904226 3.014913 2.821780 2.815291 2.837345 2.584925 2.644158 2.815181 2.744888 2.828709 2.855069 2.711524 2.665168 2.714805 2.624504 2.770233 2.688545 2.721670 2.690508 2.661271 2.659900 2.786737 2.693193 2.766934 2.769113 2.698913 2.685381 2.831529 2.822500 2.851871 2.846175 2.850681 2.852003 2.959469 2.863443 2.904778 2.885092 5.152897 5.154284 5.118111 5.221460 57.406520 57.404433 57.414365 57.414476 57.406243 57.407729 57.405722 57.401932 57.400829 57.392865 57.392397 57.388861 57.379848 57.379711 57.385991 57.376620 57.373781 105.847806 105.848611 105.843074 105.840264 9.617152983488D+02 PT26373.900S 2017-06-14T00:26:35.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 1.13230 0.85933 0.94575 0.88454 1.06473 1.14567 1.24804 0.21834 0.30447 0.43671 1.13231 0.85933 0.94686 0.88223 1.22941 0.99829 1.22978 0.42146 0.11887 0.41604 1.13248 0.85919 0.97578 0.83932 1.26085 1.11631 1.02137 0.36381 0.30125 0.33729 1.13248 0.85919 0.97503 0.84021 1.04737 1.30963 1.04170 0.27934 0.44269 0.29472 1.17431 0.81407 0.72463 0.56568 0.87548 0.87039 0.88110 0.03473 0.04709 0.03153 1.17431 0.81411 0.72516 0.55131 0.86848 0.88206 0.87771 0.05968 0.08656 0.02890 1.17427 0.81418 0.72425 0.62265 0.87797 0.92594 0.86944 0.12494 0.17083 0.05638 1.17425 0.81423 0.72261 0.63320 0.92000 0.90302 0.85412 0.17582 0.15120 0.06131 1.17425 0.81424 0.72329 0.61612 0.86846 0.88746 0.92222 0.10302 0.11187 0.18723 1.17433 0.81411 0.74532 0.61876 0.69896 0.95088 0.96945 0.01397 0.12307 0.22326 1.17431 0.81414 0.74295 0.61850 0.90560 0.76805 0.95263 0.12945 0.01955 0.20980 1.17424 0.81425 0.72521 0.59608 0.88658 0.92239 0.87090 0.12027 0.20482 0.07297 1.17422 0.81428 0.72562 0.68793 0.91847 0.92628 0.87793 0.21930 0.23730 0.14706 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80377 -18.80276 -18.76036 -18.75992 -10.02839 -10.02825 -9.94846 -9.94732 -9.91612 -9.91422 -9.91152 -9.91010 -9.90554 -9.89706 -9.88937 -9.88906 -9.88537 -9.88469 -9.88277 -9.87474 -9.87448 -1.00351 -1.00319 -0.92824 -0.92798 -0.74832 -0.74224 -0.73435 -0.69079 -0.68067 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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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 1.13241 0.85926 0.94969 0.90556 1.02848 1.19833 1.18517 0.22895 0.41331 0.36976 1.13240 0.85929 0.94922 0.90090 1.23682 0.98953 1.18831 0.46187 0.17065 0.37957 1.13253 0.85916 0.97475 0.85829 1.25721 1.05998 1.06115 0.39359 0.35873 0.29492 1.13253 0.85915 0.97477 0.85937 1.03126 1.29448 1.05108 0.38031 0.44357 0.22507 1.17435 0.81411 0.72645 0.56316 0.86632 0.85314 0.89072 0.02943 0.01611 0.05116 1.17435 0.81413 0.72639 0.55280 0.85712 0.88159 0.87067 0.04594 0.09502 0.01700 1.17431 0.81419 0.72389 0.63226 0.86886 0.91547 0.86691 0.11362 0.17986 0.06281 1.17429 0.81424 0.72157 0.65154 0.90657 0.90255 0.84559 0.17672 0.16711 0.04990 1.17430 0.81426 0.72156 0.63378 0.85947 0.87420 0.91922 0.10360 0.10135 0.19077 1.17443 0.81405 0.74437 0.66097 0.65934 0.93820 0.98030 0.04927 0.11221 0.22366 1.17444 0.81409 0.74564 0.64859 0.91833 0.69993 0.95907 0.14400 0.03109 0.19872 1.17429 0.81427 0.72226 0.61990 0.87972 0.92141 0.85568 0.11879 0.19724 0.08125 1.17425 0.81431 0.72422 0.69986 0.91639 0.92558 0.86268 0.22368 0.23690 0.13625 1.17423 0.81439 0.72193 0.69730 0.91008 0.92107 0.87788 0.21339 0.23181 0.16389 1.17425 0.81436 0.72378 0.69279 0.91393 0.86884 0.92019 0.22064 0.14426 0.23817 1.17429 0.81427 0.72479 0.62951 0.83059 0.94709 0.87745 0.05074 0.22810 0.11313 1.17422 0.81414 0.72387 0.67046 0.84246 0.94648 0.90371 0.07838 0.23153 0.13149 1.17424 0.81417 0.72473 0.67255 0.87917 0.87526 0.93150 0.10209 0.13733 0.18388 1.17425 0.81433 0.72248 0.70334 0.87211 0.92023 0.90897 0.15094 0.22918 0.21065 1.17469 0.81391 0.80908 0.25424 0.90457 0.73587 0.78065 0.04248 0.14009 0.07933 1.17470 0.81390 0.81019 0.25744 0.72798 0.85154 0.83992 0.15613 0.04494 0.05880 0.51504 0.27653 0.51299 0.29653 0.51327 0.29441 0.51321 0.30090 0.51475 0.27430 0.51565 0.27585 0.51430 0.29110 0.51394 0.27854 0.51533 0.26752 0.50831 0.25280 0.51528 0.27241 0.50963 0.23705 0.51374 0.24980 0.51419 0.29769 0.50886 0.26133 0.51105 0.27608 0.51124 0.28064 0.51087 0.27618 0.51251 0.27477 0.50947 0.23644 0.51048 0.27675 0.51086 0.27212 0.51227 0.26347 0.51131 0.24179 0.51141 0.26205 0.50935 0.22636 0.50536 0.25181 0.50863 0.26772 0.50836 0.25187 0.51090 0.29115 0.51123 0.27283 0.50946 0.25650 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 O O 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 H H -0.270926 -0.268560 -0.250299 -0.251600 0.015075 -0.034996 -0.352181 -0.410097 -0.392502 -0.356808 -0.333898 -0.384806 -0.714129 -0.725968 -0.711212 -0.389960 -0.516727 -0.494928 -0.706485 0.265103 0.264480 0.208426 0.190475 0.192316 0.185886 0.210950 0.208500 0.194596 0.207522 0.217152 0.238892 0.212310 0.253321 0.236463 0.188115 0.229817 0.212864 0.208123 0.212943 0.212723 0.254088 0.212767 0.217027 0.224257 0.246895 0.226534 0.264290 0.242836 0.223643 0.239771 0.197949 0.215937 0.234040 0.00000 2.65898586e-01 7.74286814e-01 -1.53733302e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6758 1.9680 -0.3908 2.1172 -125.5660 -127.9779 -137.4617 0.1492 10.5535 -2.1003 4.7692 2.3573 -7.1265 0.1492 10.5535 -2.1003 -3.0915 -33.8241 17.5315 -52.0512 6.7258 -8.9396 -3.2675 -7.1770 15.4482 -18.6544 -7061.4778 -2634.3095 -1326.0640 -64.2677 33.3886 103.6268 -105.7023 -96.7286 -56.6861 -1595.1272 -1477.0989 -672.1663 -11.4854 2.6641 16.2898 0 -966.6655884 5.863E-9 7.328E-6 3.5457706,1.7526312,-5.2984019,0.1109314,7.8462537,-1.5615379 C01 [X(C17H32O4)] 0.2658986 0.7742868 -0.1537333 @ 0.000010047 -0.000012579 -0.000008646 0.000011816 -0.000003548 -0.000021937 -0.000001433 -0.000002048 0.000002118 0.000011372 0.000002064 -0.000005727 0.000015377 0.000006020 0.000010945 -0.000005632 0.000000314 0.000003540 -0.000003624 0.000002127 -0.000001312 0.000004522 0.000009042 0.000004126 -0.000005917 -0.000003664 -0.000004981 0.000006956 -0.000008682 0.000014228 -0.000002983 0.000006793 0.000012999 -0.000003060 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0.000001684 0.000005374 -0.000000122 -0.000007518 0.000001453 -0.000005910 0.000006146 -0.000006220 0.000005029 -0.000000908 0.000001400 -0.000004962 -0.000001152 0.000002971 -0.000006599 -0.000001498 0.000003116 -0.000004413 -0.000000966 -0.000005490 -0.000001462 -0.000006545 -0.000000343 0.000004820 0.000002267 0.000005763 0.000009133 -0.000004321 0.000013085 0.000006060 0.000005718 0.000002316 -0.000000186 0.000012376 -0.000000713 -0.000002621 0.000000123 -0.000000386 -0.000000633 0.000001589 -0.000000643 -0.000001548 -0.000002456 0.000000786 0.000000831 268.17949999999985 AuxInfo=1/0/N:19,14,15,13,12,8,9,16,7,18,17,11,10,6,5,21,20,4,3,2,1/E:(2,3)(6,7)/CRV:16.3,17.3,18.1,19.1/rA:53OOO1O1CCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s5;s1s5;s2s6;s7;s6;s8;s9;;s16;s16;s12;s1s3s17;s2s4s18;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000086126 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C17H32O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.17949999999985 0 1 AuxInfo=1/0/N:19,14,15,13,12,8,9,16,7,18,17,11,10,6,5,21,20,4,3,2,1/E:(2,3)(6,7)/CRV:16.3,17.3,18.1,19.1/rA:53OOO1O1CCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s5;s1s5;s2s6;s7;s6;s8;s9;;s16;s16;s12;s1s3s17;s2s4s18;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12409.inp" -scrdir="/scratch/" chk=000086126-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 000086126 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 16 16 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000338 0.000083 0.104201 0.023792 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.167717e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1838.3036284686 274 632 274 83 83 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 C17H32O4 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 0 268.17949999999985 AuxInfo=1/0/N:19,14,15,13,12,8,9,16,7,18,17,11,10,6,5,21,20,4,3,2,1/E:(2,3)(6,7)/CRV:16.3,17.3,18.1,19.1/rA:53OOO1O1CCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s5;s1s5;s2s6;s7;s6;s8;s9;;s16;s16;s12;s1s3s17;s2s4s18;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3787458 0.1645524 0.1405879 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= 18145 NPrTT= 89790 LenC2= 15980 LenP2D= 48699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 2.77D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 266 266 266 266 266 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -966.074141423705 -966.267950329582 -0.193808905877 -966.365519645175 -0.097569315593 -965.480139455710 0.885380189465 -966.592256345988 -1.112116890279 -966.660844173950 -0.068587827962 -966.665151015560 -0.004306841610 -966.665365229757 -0.000214214197 -966.665382062598 -0.000016832841 -966.665479580755 -0.000097518157 -966.665478054637 0.000001526118 -966.665480146064 -0.000002091427 -966.665480155962 -0.000000009898 -966.665480180073 -0.000000024111 -966.665480181242 -0.000000001169 -966.665480181398 -0.000000000156 -966.665480181443 -0.000000000045 -966.665480181 17 9.617157225603e+02 -5.930082652759e+03 2.163397821549e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367586. IVT= 247636 IEndB= 247636 NGot= 939524096 MDV= 229554811 LenX= 229554811 LenY= 229479294 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= 37675 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= 939523288 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720135230. 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= 37675 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= 1.59D-14 1.00D-09 XBig12= 2.05D+02 5.12D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 1.10D+02 3.56D+00. 159 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 1.76D-01 3.53D-02. 159 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 5.02D-05 4.14D-04. 65 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 2.87D-09 5.12D-06. 3 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.73D-13 5.47D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 704 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.001 -7.497 192.849 -4.668 1.543 179.913 295.434 -1.258 308.856 5.207 14.382 330.930 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6098.700S 2017-06-14T00:52:18.000+02:00 -18.80378 -18.80275 -18.76036 -18.75992 -10.02838 -10.02824 -9.94846 -9.94732 -9.91612 -9.91421 -9.91152 -9.91010 -9.90554 -9.89705 -9.88937 -9.88906 -9.88536 -9.88470 -9.88276 -9.87475 -9.87449 -1.00352 -1.00319 -0.92824 -0.92797 -0.74832 -0.74225 -0.73435 -0.69080 -0.68067 -0.67042 -0.65293 -0.62758 -0.60519 -0.59305 -0.56534 -0.55520 -0.53333 -0.51993 -0.50036 -0.48667 -0.47949 -0.45886 -0.44831 -0.43522 -0.42969 -0.42444 -0.41890 -0.40996 -0.40260 -0.39372 -0.38972 -0.38217 -0.37881 -0.37624 -0.36825 -0.35852 -0.35640 -0.35583 -0.34438 -0.34256 -0.33741 -0.32900 -0.32445 -0.32115 -0.31996 -0.31534 -0.31101 -0.30711 -0.30368 -0.30022 -0.29540 -0.29053 -0.28081 -0.27825 -0.27598 -0.27317 -0.27280 -0.26994 -0.25093 -0.24995 -0.22871 -0.22674 -0.04806 -0.04566 0.03731 0.04908 0.06685 0.07505 0.07795 0.08645 0.08993 0.09730 0.10270 0.10752 0.11889 0.11968 0.12220 0.12733 0.12990 0.13207 0.13934 0.14108 0.14514 0.14784 0.15198 0.15306 0.15789 0.16054 0.16188 0.16346 0.16676 0.17086 0.17253 0.17374 0.17742 0.17925 0.18242 0.18584 0.19063 0.19243 0.19808 0.19973 0.20168 0.20706 0.21258 0.21849 0.22090 0.22340 0.22998 0.23571 0.23806 0.24251 0.24613 0.24842 0.25336 0.26115 0.27095 0.27842 0.28323 0.28844 0.29332 0.29933 0.30264 0.30751 0.31426 0.31920 0.32207 0.32872 0.33317 0.33807 0.34270 0.35046 0.35187 0.36942 0.37469 0.38347 0.38965 0.39311 0.39595 0.40297 0.41215 0.41866 0.42265 0.42680 0.43645 0.44011 0.44991 0.45679 0.46321 0.46462 0.47913 0.48996 0.49415 0.49745 0.50087 0.50413 0.51296 0.53229 0.54215 0.55147 0.55263 0.57797 0.58265 0.58864 0.61599 0.62936 0.64811 0.66287 0.68994 0.71121 0.74314 0.75584 0.77603 0.80126 0.82502 0.84596 0.85387 0.85930 0.86796 0.87396 0.88213 0.90021 0.90183 0.91487 0.92377 0.95442 0.96968 0.97780 0.98406 0.99835 1.00530 1.01720 1.02742 1.04197 1.05370 1.05764 1.06295 1.06679 1.07397 1.09748 1.10357 1.10785 1.11727 1.12020 1.12177 1.13934 1.14615 1.14742 1.15650 1.16557 1.17123 1.17341 1.19884 1.20702 1.21945 1.23253 1.24783 1.25816 1.26277 1.28431 1.30439 1.31797 1.34207 1.37089 1.38890 1.43220 1.46275 1.46953 1.69258 1.71394 1.74935 1.77649 22.37396 22.43315 22.47217 22.47632 22.56582 22.57310 22.58306 22.59359 22.62387 22.64072 22.64827 22.65156 22.66339 22.66928 22.67122 22.68093 22.69124 41.51534 41.52112 41.54407 41.55820 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 O O 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 H H -0.270992 -0.268655 -0.250327 -0.251708 0.014789 -0.034902 -0.352145 -0.409872 -0.392414 -0.356782 -0.333783 -0.384933 -0.714089 -0.725952 -0.711120 -0.389948 -0.516635 -0.494948 -0.706362 0.265226 0.264712 0.208486 0.190392 0.192279 0.185887 0.210902 0.208470 0.194610 0.207502 0.217185 0.238866 0.212302 0.253238 0.236449 0.188151 0.229800 0.212844 0.208101 0.212938 0.212707 0.254052 0.212733 0.217004 0.224228 0.246858 0.226515 0.264237 0.242801 0.223647 0.239806 0.197932 0.215923 0.233993 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 O O O O C C C C C C C C C C C C C C C C C -0.270992 -0.268655 -0.250327 -0.251708 0.223275 0.155490 0.026022 0.009500 0.009698 0.099268 0.131757 0.039667 -0.063344 -0.046255 -0.057156 0.083425 -0.009597 -0.031494 -0.058514 0.265226 0.264712 0.00000 2.37974319e-01 -7.61779166e-01 2.38619800e-01 2.13000887e+02 -7.49733256e+00 1.92849317e+02 -4.66794547e+00 1.54332076e+00 1.79913116e+02 -23.6924 -12.1127 -4.3810 -2.6621 0.0007 0.0009 0.0009 11.2768 19.2084 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 -20.7959 9.8904 19.1601 24.4123 31.4674 47.9484 52.2196 57.4572 77.2309 86.5064 92.5660 103.1631 116.6607 123.7693 143.3414 164.9637 183.4687 199.5562 211.1487 216.0624 223.0298 228.9352 241.0559 245.4555 276.2211 286.7646 303.6476 318.3470 337.0482 368.8978 388.8338 401.5836 441.1225 450.2498 483.1569 516.7796 552.8613 575.2084 594.5199 668.8794 684.3806 740.8680 741.8853 762.9179 771.4341 787.6424 810.7723 811.7331 832.0613 858.2950 865.2404 890.0736 908.5324 913.8697 938.1577 942.4976 964.0337 967.0911 989.5748 993.0492 1000.8954 1010.5116 1027.4096 1032.7218 1046.2995 1058.4089 1070.6604 1086.7593 1109.9774 1110.5780 1132.1108 1141.1615 1144.5636 1152.0795 1167.9976 1168.9233 1188.5632 1220.8624 1226.5299 1232.2521 1247.7704 1250.0628 1267.3696 1270.1177 1272.5049 1283.0094 1292.8540 1311.3794 1314.4983 1321.4040 1327.7734 1330.7183 1352.1982 1355.2426 1355.6498 1360.3117 1363.8126 1369.6143 1387.4065 1388.2189 1389.9496 1396.0856 1444.7767 1452.0572 1458.8352 1464.9202 1467.0475 1469.2583 1473.2452 1474.6976 1476.1311 1477.8294 1479.3942 1480.5909 1482.2904 1486.4119 1491.2614 1492.5145 1496.3997 1634.4393 1635.8337 2949.6107 2959.8003 2962.1479 2967.4619 2969.0882 2969.4775 2977.2996 2978.0393 2979.5448 2987.0851 2989.1661 3005.0728 3010.9917 3017.6525 3020.4389 3021.4937 3022.3745 3026.4807 3031.3413 3061.2669 3063.9135 3069.1611 3070.4051 3070.8788 3071.8941 3077.0560 3080.4420 3082.6004 3082.7873 3090.8650 3091.4380 3094.1739 3.3889 3.7922 4.5384 4.3083 5.0973 5.1917 4.2557 3.5920 2.5682 2.6750 2.1270 2.2811 2.5820 2.3925 2.5317 2.0310 2.2034 1.8392 2.1104 1.1640 1.7362 1.9872 1.4126 3.8389 2.1729 3.4077 2.2796 2.6198 2.4173 3.4152 2.6746 2.9075 2.3124 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